source: tests/regression/Filling/SphericalSurface/post/tensid.data@ 4e009d

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Added_ParseSaveFragmentResults AddingActions_SaveParseParticleParameters Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_ParticleName_to_Atom Adding_StructOpt_integration_tests AtomFragments Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 Candidate_v1.7.0 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator CombiningParticlePotentialParsing Combining_Subpackages Debian_Package_split Debian_package_split_molecuildergui_only Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_BoundInBox_CenterInBox_MoleculeActions Fix_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions Fix_PopActions Fix_QtFragmentList_sorted_selection Fix_Restrictedkeyset_FragmentMolecule Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns Fix_fitting_potentials Fixes ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion FragmentAction_writes_AtomFragments FragmentMolecule_checks_bonddegrees GeometryObjects Gui_Fixes Gui_displays_atomic_force_velocity ImplicitCharges IndependentFragmentGrids IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix MoreRobust_FragmentAutomation ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PdbParser_setsAtomName PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks Rewrite_FitPartialCharges RotateToPrincipalAxisSystem_UndoRedo SaturateAtoms_findBestMatching SaturateAtoms_singleDegree StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg Switchable_LogView ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps TremoloParser_setsAtomName Ubuntu_1604_changes stable
Last change on this file since 4e009d was 2cc1cb, checked in by Frederik Heber <heber@…>, 11 years ago

TESTFIX: FillSphericalSurface regression now with just 20 instead of 200 fill points.
  • Property mode set to 100644
File size: 70.5 KB
Line 
1# ATOMDATA Id name resName chainID x=3 type neighbors=4 charge
2# Box 20 0 0 0 20 0 0 0 20
31 NA SLES 1 9.17645 -10.7206 41.8682 NA 0 0 0 0 1
42 S SLES 1 7.28471 -7.61138 41.5453 SL 3 4 5 6 1.33
53 OS1 SLES 1 7.84361 -8.5181 40.2519 OSL 2 7 0 0 -0.28
64 OS2 SLES 1 6.43972 -8.4912 42.3259 O2L 2 0 0 0 -0.65
75 OS3 SLES 1 8.45489 -7.24267 42.3143 O2L 2 0 0 0 -0.65
86 OS4 SLES 1 6.5437 -6.4181 41.1692 O2L 2 0 0 0 -0.65
97 C2 SLES 1 7.28073 -7.99677 38.9745 CC32A 3 8 9 10 -0.11
108 H2A SLES 1 6.15622 -7.96926 39.018 HCA2 7 0 0 0 0.09
119 H2B SLES 1 7.66486 -6.95112 38.8154 HCA2 7 0 0 0 0.09
1210 C1 SLES 1 7.75176 -8.93601 37.7655 CC32A 7 11 12 13 -0.01
1311 H1B SLES 1 7.44868 -9.98985 37.9639 HCA2 10 0 0 0 0.09
1412 H1A SLES 1 8.8612 -8.89454 37.6626 HCA2 10 0 0 0 0.09
1513 O1 SLES 1 7.24829 -8.69464 36.3994 OC30A 10 14 0 0 -0.34
1614 C2 SLES 1 6.67805 -7.39419 36.1421 CC32A 13 15 16 17 -0.01
1715 H2A SLES 1 5.8336 -7.37258 36.8585 HCA2 14 0 0 0 0.09
1816 H2B SLES 1 7.47471 -6.70687 36.5058 HCA2 14 0 0 0 0.09
1917 C1 SLES 1 6.18122 -6.92479 34.7385 CC32A 14 18 19 20 -0.01
2018 H1B SLES 1 5.10418 -7.17342 34.6193 HCA2 17 0 0 0 0.09
2119 H1A SLES 1 6.30332 -5.82623 34.6556 HCA2 17 0 0 0 0.09
2220 O1 SLES 1 6.70488 -7.46004 33.4806 OC30A 17 21 0 0 -0.34
2321 C1 SLES 1 6.68046 -6.52004 32.3449 CTL2 20 22 23 24 -0.18
2422 H11 SLES 1 6.08139 -5.64588 32.6582 HAL2 21 0 0 0 0.09
2523 H12 SLES 1 7.74701 -6.21896 32.2894 HAL2 21 0 0 0 0.09
2624 C2 SLES 1 6.19027 -7.01839 30.9281 CTL2 21 25 26 27 -0.18
2725 H21 SLES 1 5.87371 -8.08263 31.0054 HAL2 24 0 0 0 0.09
2826 H22 SLES 1 7.03973 -6.96501 30.2124 HAL2 24 0 0 0 0.09
2927 C3 SLES 1 4.96685 -6.14774 30.3592 CTL2 24 28 29 30 -0.18
3028 H31 SLES 1 4.02485 -6.72841 30.4765 HAL2 27 0 0 0 0.09
3129 H32 SLES 1 4.87226 -5.22149 30.9603 HAL2 27 0 0 0 0.09
3230 C4 SLES 1 5.14208 -5.75521 28.8336 CTL2 27 31 32 33 -0.18
3331 H41 SLES 1 4.50502 -6.42157 28.2153 HAL2 30 0 0 0 0.09
3432 H42 SLES 1 6.19977 -5.9182 28.534 HAL2 30 0 0 0 0.09
3533 C5 SLES 1 4.74859 -4.23727 28.5406 CTL2 30 34 35 36 -0.18
3634 H51 SLES 1 4.12855 -3.85424 29.381 HAL2 33 0 0 0 0.09
3735 H52 SLES 1 5.67761 -3.62434 28.4938 HAL2 33 0 0 0 0.09
3836 C6 SLES 1 3.94911 -4.05916 27.1951 CTL2 33 37 38 39 -0.18
3937 H61 SLES 1 2.92085 -4.46436 27.3277 HAL2 36 0 0 0 0.09
4038 H62 SLES 1 3.86228 -2.97113 26.9668 HAL2 36 0 0 0 0.09
4139 C7 SLES 1 4.62845 -4.77913 25.9874 CTL2 36 40 41 42 -0.18
4240 H71 SLES 1 4.36272 -5.85918 26.0128 HAL2 39 0 0 0 0.09
4341 H72 SLES 1 5.73347 -4.69477 26.0882 HAL2 39 0 0 0 0.09
4442 C8 SLES 1 4.19943 -4.18735 24.6217 CTL2 39 43 44 45 -0.18
4543 H81 SLES 1 3.09242 -4.06157 24.6109 HAL2 42 0 0 0 0.09
4644 H82 SLES 1 4.6613 -3.18114 24.4999 HAL2 42 0 0 0 0.09
4745 C9 SLES 1 4.61856 -5.08448 23.4301 CTL2 42 46 47 48 -0.18
4846 H91 SLES 1 4.18057 -6.09914 23.5679 HAL2 45 0 0 0 0.09
4947 H92 SLES 1 5.72717 -5.18676 23.4253 HAL2 45 0 0 0 0.09
5048 C10 SLES 1 4.15813 -4.51755 22.0663 CTL2 45 49 50 51 -0.18
5149 H10 SLES 1 3.04715 -4.43705 22.0623 HAL2 48 0 0 0 0.09
5250 H10 SLES 1 4.57764 -3.49408 21.9376 HAL2 48 0 0 0 0.09
5351 C11 SLES 1 4.60617 -5.40262 20.8731 CTL2 48 52 53 54 -0.18
5452 H11 SLES 1 4.17848 -6.42308 21.0029 HAL2 51 0 0 0 0.09
5553 H11 SLES 1 5.71616 -5.49487 20.8918 HAL2 51 0 0 0 0.09
5654 C12 SLES 1 4.17382 -4.85188 19.4895 CTL3 51 55 56 57 -0.27
5755 H12 SLES 1 3.53156 -5.59161 18.9626 HAL3 54 0 0 0 0.09
5856 H12 SLES 1 5.06696 -4.64552 18.8593 HAL3 54 0 0 0 0.09
5957 H12 SLES 1 3.59998 -3.90737 19.6109 HAL3 54 0 0 0 0.09
6058 NA SLES 1 -18.3966 -8.88801 39.1746 NA 0 0 0 0 1
6159 S SLES 1 -19.5052 -5.71846 37.734 SL 60 61 62 63 1.33
6260 OS1 SLES 1 -18.3475 -6.71661 37.048 OSL 59 64 0 0 -0.28
6361 OS2 SLES 1 -20.7063 -6.51688 37.866 O2L 59 0 0 0 -0.65
6462 OS3 SLES 1 -19.0043 -5.36241 39.0451 O2L 59 0 0 0 -0.65
6563 OS4 SLES 1 -19.7921 -4.51474 36.9704 O2L 59 0 0 0 -0.65
6664 C2 SLES 1 -17.9991 -6.23897 35.6802 CC32A 60 65 66 67 -0.11
6765 H2A SLES 1 -18.922 -6.15876 35.0406 HCA2 64 0 0 0 0.09
6866 H2B SLES 1 -17.5263 -5.22152 35.7668 HCA2 64 0 0 0 0.09
6967 C1 SLES 1 -16.9642 -7.26115 35.0095 CC32A 64 68 69 70 -0.01
7068 H1B SLES 1 -17.3962 -8.28833 35.003 HCA2 67 0 0 0 0.09
7169 H1A SLES 1 -16.0133 -7.27502 35.5915 HCA2 67 0 0 0 0.09
7270 O1 SLES 1 -16.5344 -7.07016 33.6107 OC30A 67 71 0 0 -0.34
7371 C2 SLES 1 -16.7484 -5.76089 33.0427 CC32A 70 72 73 74 -0.01
7472 H2A SLES 1 -17.8497 -5.66347 33.1097 HCA2 71 0 0 0 0.09
7573 H2B SLES 1 -16.2824 -5.09171 33.8006 HCA2 71 0 0 0 0.09
7674 C1 SLES 1 -16.2754 -5.3447 31.6143 CC32A 71 75 76 77 -0.01
7775 H1B SLES 1 -17.0819 -5.55072 30.8773 HCA2 74 0 0 0 0.09
7876 H1A SLES 1 -16.054 -4.25866 31.6041 HCA2 74 0 0 0 0.09
7977 O1 SLES 1 -15.1419 -5.96881 30.9299 OC30A 74 78 0 0 -0.34
8078 C1 SLES 1 -14.4196 -5.09017 29.9917 CTL2 77 79 80 81 -0.18
8179 H11 SLES 1 -15.0263 -4.17463 29.8697 HAL2 78 0 0 0 0.09
8280 H12 SLES 1 -13.5136 -4.84061 30.5818 HAL2 78 0 0 0 0.09
8381 C2 SLES 1 -13.9988 -5.64039 28.5717 CTL2 78 82 83 84 -0.18
8482 H21 SLES 1 -14.3701 -6.68376 28.4604 HAL2 81 0 0 0 0.09
8583 H22 SLES 1 -12.8889 -5.66318 28.5072 HAL2 81 0 0 0 0.09
8684 C3 SLES 1 -14.5779 -4.74709 27.3695 CTL2 81 85 86 87 -0.18
8785 H31 SLES 1 -15.4401 -5.27786 26.9079 HAL2 84 0 0 0 0.09
8886 H32 SLES 1 -14.9498 -3.78697 27.7795 HAL2 84 0 0 0 0.09
8987 C4 SLES 1 -13.5002 -4.44421 26.2475 CTL2 84 88 89 90 -0.18
9088 H41 SLES 1 -13.6852 -5.11314 25.3812 HAL2 87 0 0 0 0.09
9189 H42 SLES 1 -12.487 -4.67014 26.6442 HAL2 87 0 0 0 0.09
9290 C5 SLES 1 -13.537 -2.9278 25.7536 CTL2 87 91 92 93 -0.18
9391 H51 SLES 1 -14.5085 -2.47333 26.0486 HAL2 90 0 0 0 0.09
9492 H52 SLES 1 -12.7251 -2.36052 26.2635 HAL2 90 0 0 0 0.09
9593 C6 SLES 1 -13.3603 -2.78554 24.1948 CTL2 90 94 95 96 -0.18
9694 H61 SLES 1 -14.2887 -3.13659 23.6909 HAL2 93 0 0 0 0.09
9795 H62 SLES 1 -13.2197 -1.70834 23.9432 HAL2 93 0 0 0 0.09
9896 C7 SLES 1 -12.1448 -3.59825 23.6467 CTL2 93 97 98 99 -0.18
9997 H71 SLES 1 -12.4454 -4.66242 23.5245 HAL2 96 0 0 0 0.09
10098 H72 SLES 1 -11.3161 -3.55835 24.3883 HAL2 96 0 0 0 0.09
10199 C8 SLES 1 -11.632 -3.06102 22.2873 CTL2 96 100 101 102 -0.18
102100 H81 SLES 1 -12.5017 -2.88644 21.6132 HAL2 99 0 0 0 0.09
103101 H82 SLES 1 -11.122 -2.08442 22.451 HAL2 99 0 0 0 0.09
104102 C9 SLES 1 -10.6461 -4.03793 21.5988 CTL2 99 103 104 105 -0.18
105103 H91 SLES 1 -11.1471 -5.02319 21.4623 HAL2 102 0 0 0 0.09
106104 H92 SLES 1 -9.76412 -4.18997 22.261 HAL2 102 0 0 0 0.09
107105 C10 SLES 1 -10.1612 -3.52397 20.2226 CTL2 102 106 107 108 -0.18
108106 H10 SLES 1 -11.0413 -3.39402 19.5522 HAL2 105 0 0 0 0.09
109107 H10 SLES 1 -9.6798 -2.52862 20.3551 HAL2 105 0 0 0 0.09
110108 C11 SLES 1 -9.15036 -4.49024 19.5499 CTL2 105 109 110 111 -0.18
111109 H11 SLES 1 -9.63876 -5.48217 19.4133 HAL2 108 0 0 0 0.09
112110 H11 SLES 1 -8.28069 -4.63108 20.2316 HAL2 108 0 0 0 0.09
113111 C12 SLES 1 -8.63231 -3.99474 18.1749 CTL3 108 112 113 114 -0.27
114112 H12 SLES 1 -8.88098 -4.73179 17.3797 HAL3 111 0 0 0 0.09
115113 H12 SLES 1 -7.5282 -3.86235 18.2027 HAL3 111 0 0 0 0.09
116114 H12 SLES 1 -9.09952 -3.02033 17.9134 HAL3 111 0 0 0 0.09
117115 NA SLES 1 -9.57901 23.0156 36.4775 NA 0 0 0 0 1
118116 S SLES 1 -10.7404 24.6138 33.4038 SL 117 118 119 120 1.33
119117 OS1 SLES 1 -9.85053 23.195 33.4552 OSL 116 121 0 0 -0.28
120118 OS2 SLES 1 -11.9373 24.3736 34.1831 O2L 116 0 0 0 -0.65
121119 OS3 SLES 1 -9.92708 25.623 34.0493 O2L 116 0 0 0 -0.65
122120 OS4 SLES 1 -11.1008 25.0509 32.0646 O2L 116 0 0 0 -0.65
123121 C2 SLES 1 -9.78852 22.5753 32.1016 CC32A 117 122 123 124 -0.11
124122 H2A SLES 1 -10.8242 22.4111 31.6922 HCA2 121 0 0 0 0.09
125123 H2B SLES 1 -9.23156 23.2716 31.4151 HCA2 121 0 0 0 0.09
126124 C1 SLES 1 -9.01617 21.1751 32.1947 CC32A 121 125 126 127 -0.01
127125 H1B SLES 1 -9.51596 20.5154 32.9409 HCA2 124 0 0 0 0.09
128126 H1A SLES 1 -7.96133 21.3439 32.514 HCA2 124 0 0 0 0.09
129127 O1 SLES 1 -8.90421 20.3094 31.0048 OC30A 124 128 0 0 -0.34
130128 C2 SLES 1 -9.14105 20.9357 29.7264 CC32A 127 129 130 131 -0.01
131129 H2A SLES 1 -10.187 21.2832 29.836 HCA2 128 0 0 0 0.09
132130 H2B SLES 1 -8.46402 21.8187 29.7629 HCA2 128 0 0 0 0.09
133131 C1 SLES 1 -8.97665 20.2053 28.3564 CC32A 128 132 133 134 -0.01
134132 H1B SLES 1 -9.94367 19.7447 28.0584 HCA2 131 0 0 0 0.09
135133 H1A SLES 1 -8.68054 20.9415 27.5825 HCA2 131 0 0 0 0.09
136134 O1 SLES 1 -8.08119 19.0647 28.1566 OC30A 131 135 0 0 -0.34
137135 C1 SLES 1 -7.52707 18.938 26.7961 CTL2 134 136 137 138 -0.18
138136 H11 SLES 1 -8.07329 19.6523 26.1539 HAL2 135 0 0 0 0.09
139137 H12 SLES 1 -6.49374 19.3132 26.9468 HAL2 135 0 0 0 0.09
140138 C2 SLES 1 -7.48584 17.5214 26.0976 CTL2 135 139 140 141 -0.18
141139 H21 SLES 1 -7.95184 16.7687 26.7721 HAL2 138 0 0 0 0.09
142140 H22 SLES 1 -6.42521 17.228 25.9379 HAL2 138 0 0 0 0.09
143141 C3 SLES 1 -8.25396 17.5083 24.6875 CTL2 138 142 143 144 -0.18
144142 H31 SLES 1 -9.23713 17.0033 24.8164 HAL2 141 0 0 0 0.09
145143 H32 SLES 1 -8.44724 18.5529 24.3716 HAL2 141 0 0 0 0.09
146144 C4 SLES 1 -7.44133 16.7677 23.5459 CTL2 141 145 146 147 -0.18
147145 H41 SLES 1 -7.87043 15.7547 23.3983 HAL2 144 0 0 0 0.09
148146 H42 SLES 1 -6.38471 16.6482 23.8689 HAL2 144 0 0 0 0.09
149147 C5 SLES 1 -7.47328 17.5555 22.1591 CTL2 144 148 149 150 -0.18
150148 H51 SLES 1 -8.31369 18.2842 22.1747 HAL2 147 0 0 0 0.09
151149 H52 SLES 1 -6.5251 18.1292 22.046 HAL2 147 0 0 0 0.09
152150 C6 SLES 1 -7.64731 16.6034 20.9163 CTL2 147 151 152 153 -0.18
153151 H61 SLES 1 -8.69051 16.2155 20.8997 HAL2 150 0 0 0 0.09
154152 H62 SLES 1 -7.48554 17.1926 19.9834 HAL2 150 0 0 0 0.09
155153 C7 SLES 1 -6.65564 15.3974 20.934 CTL2 150 154 155 156 -0.18
156154 H71 SLES 1 -7.05721 14.6074 21.6067 HAL2 153 0 0 0 0.09
157155 H72 SLES 1 -5.67877 15.7355 21.346 HAL2 153 0 0 0 0.09
158156 C8 SLES 1 -6.42746 14.7917 19.5267 CTL2 153 157 158 159 -0.18
159157 H81 SLES 1 -7.41224 14.6623 19.0218 HAL2 156 0 0 0 0.09
160158 H82 SLES 1 -5.81996 15.5008 18.9195 HAL2 156 0 0 0 0.09
161159 C9 SLES 1 -5.70331 13.4231 19.5818 CTL2 156 160 161 162 -0.18
162160 H91 SLES 1 -6.29653 12.7236 20.2135 HAL2 159 0 0 0 0.09
163161 H92 SLES 1 -4.70767 13.5585 20.0612 HAL2 159 0 0 0 0.09
164162 C10 SLES 1 -5.50789 12.7954 18.1814 CTL2 159 163 164 165 -0.18
165163 H10 SLES 1 -6.50526 12.6382 17.7109 HAL2 162 0 0 0 0.09
166164 H10 SLES 1 -4.93381 13.5038 17.5422 HAL2 162 0 0 0 0.09
167165 C11 SLES 1 -4.75511 11.4396 18.2377 CTL2 162 166 167 168 -0.18
168166 H11 SLES 1 -5.33666 10.7325 18.8725 HAL2 165 0 0 0 0.09
169167 H11 SLES 1 -3.76608 11.5985 18.7251 HAL2 165 0 0 0 0.09
170168 C12 SLES 1 -4.52865 10.7922 16.847 CTL3 165 169 170 171 -0.27
171169 H12 SLES 1 -5.00853 9.78958 16.8046 HAL3 168 0 0 0 0.09
172170 H12 SLES 1 -3.44062 10.673 16.6487 HAL3 168 0 0 0 0.09
173171 H12 SLES 1 -4.96686 11.4288 16.0477 HAL3 168 0 0 0 0.09
174172 NA SLES 1 25.8807 18.0046 30.9533 NA 0 0 0 0 1
175173 S SLES 1 23.3125 20.2822 29.7014 SL 174 175 176 177 1.33
176174 OS1 SLES 1 23.5698 18.7328 29.1177 OSL 173 178 0 0 -0.28
177175 OS2 SLES 1 23.0417 20.1454 31.1175 O2L 173 0 0 0 -0.65
178176 OS3 SLES 1 24.5556 20.9982 29.5048 O2L 173 0 0 0 -0.65
179177 OS4 SLES 1 22.2228 20.9963 29.0555 O2L 173 0 0 0 -0.65
180178 C2 SLES 1 22.4784 18.3468 28.1795 CC32A 174 179 180 181 -0.11
181179 H2A SLES 1 21.4732 18.4512 28.6753 HCA2 178 0 0 0 0.09
182180 H2B SLES 1 22.5169 19.0302 27.2863 HCA2 178 0 0 0 0.09
183181 C1 SLES 1 22.6945 16.8306 27.7104 CC32A 178 182 183 184 -0.01
184182 H1B SLES 1 22.7452 16.1619 28.6004 HCA2 181 0 0 0 0.09
185183 H1A SLES 1 23.6483 16.7421 27.1398 HCA2 181 0 0 0 0.09
186184 O1 SLES 1 21.6921 16.1698 26.8523 OC30A 181 185 0 0 -0.34
187185 C2 SLES 1 20.7733 17.0336 26.1505 CC32A 184 186 187 188 -0.01
188186 H2A SLES 1 20.2637 17.5487 26.9882 HCA2 185 0 0 0 0.09
189187 H2B SLES 1 21.4576 17.7545 25.6491 HCA2 185 0 0 0 0.09
190188 C1 SLES 1 19.7087 16.5239 25.1287 CC32A 185 189 190 191 -0.01
191189 H1B SLES 1 18.7541 16.3099 25.657 HCA2 188 0 0 0 0.09
192190 H1A SLES 1 19.5255 17.3095 24.3686 HCA2 188 0 0 0 0.09
193191 O1 SLES 1 19.8578 15.2845 24.3642 OC30A 188 192 0 0 -0.34
194192 C1 SLES 1 19.2025 15.284 23.0434 CTL2 191 193 194 195 -0.18
195193 H11 SLES 1 18.5649 16.1853 22.9956 HAL2 192 0 0 0 0.09
196194 H12 SLES 1 20.0723 15.4274 22.3695 HAL2 192 0 0 0 0.09
197195 C2 SLES 1 18.3712 14.0216 22.5835 CTL2 192 196 197 198 -0.18
198196 H21 SLES 1 18.3688 13.2685 23.403 HAL2 195 0 0 0 0.09
199197 H22 SLES 1 18.8677 13.5644 21.6997 HAL2 195 0 0 0 0.09
200198 C3 SLES 1 16.8546 14.3885 22.2044 CTL2 195 199 200 201 -0.18
201199 H31 SLES 1 16.1864 14.0634 23.0327 HAL2 198 0 0 0 0.09
202200 H32 SLES 1 16.7629 15.4885 22.1055 HAL2 198 0 0 0 0.09
203201 C4 SLES 1 16.3708 13.7088 20.8568 CTL2 198 202 203 204 -0.18
204202 H41 SLES 1 15.7341 12.8337 21.1038 HAL2 201 0 0 0 0.09
205203 H42 SLES 1 17.2563 13.3402 20.2955 HAL2 201 0 0 0 0.09
206204 C5 SLES 1 15.5465 14.7083 19.926 CTL2 201 205 206 207 -0.18
207205 H51 SLES 1 15.1971 15.5692 20.5376 HAL2 204 0 0 0 0.09
208206 H52 SLES 1 16.2206 15.1037 19.1322 HAL2 204 0 0 0 0.09
209207 C6 SLES 1 14.2996 14.0266 19.2464 CTL2 204 208 209 210 -0.18
210208 H61 SLES 1 13.5169 13.8504 20.018 HAL2 207 0 0 0 0.09
211209 H62 SLES 1 13.8783 14.7217 18.483 HAL2 207 0 0 0 0.09
212210 C7 SLES 1 14.6515 12.6695 18.5588 CTL2 207 211 212 213 -0.18
213211 H71 SLES 1 14.68 11.8685 19.3304 HAL2 210 0 0 0 0.09
214212 H72 SLES 1 15.6641 12.7441 18.1034 HAL2 210 0 0 0 0.09
215213 C8 SLES 1 13.6322 12.2747 17.4612 CTL2 210 214 215 216 -0.18
216214 H81 SLES 1 12.5996 12.4191 17.8541 HAL2 213 0 0 0 0.09
217215 H82 SLES 1 13.7636 12.9477 16.5834 HAL2 213 0 0 0 0.09
218216 C9 SLES 1 13.7977 10.8045 17.0012 CTL2 213 217 218 219 -0.18
219217 H91 SLES 1 13.6955 10.134 17.8845 HAL2 216 0 0 0 0.09
220218 H92 SLES 1 14.8204 10.6681 16.583 HAL2 216 0 0 0 0.09
221219 C10 SLES 1 12.7567 10.3934 15.9331 CTL2 216 220 221 222 -0.18
222220 H10 SLES 1 11.7339 10.5075 16.3593 HAL2 219 0 0 0 0.09
223221 H10 SLES 1 12.8433 11.0774 15.0587 HAL2 219 0 0 0 0.09
224222 C11 SLES 1 12.9448 8.92997 15.4525 CTL2 219 223 224 225 -0.18
225223 H11 SLES 1 12.8504 8.24941 16.3294 HAL2 222 0 0 0 0.09
226224 H11 SLES 1 13.9748 8.81624 15.0438 HAL2 222 0 0 0 0.09
227225 C12 SLES 1 11.9259 8.49238 14.3685 CTL3 222 226 227 228 -0.27
228226 H12 SLES 1 11.3349 7.61943 14.7235 HAL3 225 0 0 0 0.09
229227 H12 SLES 1 12.4558 8.20511 13.4335 HAL3 225 0 0 0 0.09
230228 H12 SLES 1 11.2253 9.32418 14.1374 HAL3 225 0 0 0 0.09
231229 NA SLES 1 31.7862 -18.4893 24.4922 NA 0 0 0 0 1
232230 S SLES 1 30.195 -15.6206 26.1012 SL 231 232 233 234 1.33
233231 OS1 SLES 1 29.8421 -16.1533 24.5523 OSL 230 235 0 0 -0.28
234232 OS2 SLES 1 29.9438 -16.74 26.9851 O2L 230 0 0 0 -0.65
235233 OS3 SLES 1 31.6066 -15.298 26.1043 O2L 230 0 0 0 -0.65
236234 OS4 SLES 1 29.4227 -14.4663 26.532 O2L 230 0 0 0 -0.65
237235 C2 SLES 1 28.6524 -15.4331 24.0173 CC32A 231 236 237 238 -0.11
238236 H2A SLES 1 27.7748 -15.544 24.7136 HCA2 235 0 0 0 0.09
239237 H2B SLES 1 28.9079 -14.3412 23.9241 HCA2 235 0 0 0 0.09
240238 C1 SLES 1 28.2776 -16.0258 22.5771 CC32A 235 239 240 241 -0.01
241239 H1B SLES 1 28.1102 -17.125 22.6514 HCA2 238 0 0 0 0.09
242240 H1A SLES 1 29.1105 -15.8369 21.8604 HCA2 238 0 0 0 0.09
243241 O1 SLES 1 27.0721 -15.5509 21.8706 OC30A 238 242 0 0 -0.34
244242 C2 SLES 1 26.5118 -14.2992 22.32 CC32A 241 243 244 245 -0.01
245243 H2A SLES 1 26.2582 -14.5308 23.373 HCA2 242 0 0 0 0.09
246244 H2B SLES 1 27.3951 -13.6218 22.3043 HCA2 242 0 0 0 0.09
247245 C1 SLES 1 25.2983 -13.5942 21.6359 CC32A 242 246 247 248 -0.01
248246 H1B SLES 1 24.3516 -13.9318 22.1113 HCA2 245 0 0 0 0.09
249247 H1A SLES 1 25.3904 -12.4975 21.7676 HCA2 245 0 0 0 0.09
250248 O1 SLES 1 24.9527 -13.7787 20.2255 OC30A 245 249 0 0 -0.34
251249 C1 SLES 1 24.2965 -12.6225 19.588 CTL2 248 250 251 252 -0.18
252250 H11 SLES 1 24.0346 -11.9118 20.3928 HAL2 249 0 0 0 0.09
253251 H12 SLES 1 25.1331 -12.1971 18.9962 HAL2 249 0 0 0 0.09
254252 C2 SLES 1 23.0425 -12.8518 18.6546 CTL2 249 253 254 255 -0.18
255253 H21 SLES 1 22.7921 -13.9362 18.6404 HAL2 252 0 0 0 0.09
256254 H22 SLES 1 23.3035 -12.5471 17.6175 HAL2 252 0 0 0 0.09
257255 C3 SLES 1 21.7553 -12.023 19.1389 CTL2 252 256 257 258 -0.18
258256 H31 SLES 1 21.0445 -12.7186 19.638 HAL2 255 0 0 0 0.09
259257 H32 SLES 1 22.0719 -11.2673 19.8851 HAL2 255 0 0 0 0.09
260258 C4 SLES 1 21.007 -11.2894 17.9497 CTL2 255 259 260 261 -0.18
261259 H41 SLES 1 20.102 -11.8728 17.68 HAL2 258 0 0 0 0.09
262260 H42 SLES 1 21.6737 -11.2616 17.0609 HAL2 258 0 0 0 0.09
263261 C5 SLES 1 20.5763 -9.79906 18.3212 CTL2 258 262 263 264 -0.18
264262 H51 SLES 1 20.5909 -9.68191 19.4273 HAL2 261 0 0 0 0.09
265263 H52 SLES 1 21.3197 -9.08905 17.8921 HAL2 261 0 0 0 0.09
266264 C6 SLES 1 19.1424 -9.42358 17.7879 CTL2 261 265 266 267 -0.18
267265 H61 SLES 1 18.3782 -9.96227 18.3918 HAL2 264 0 0 0 0.09
268266 H62 SLES 1 18.9799 -8.32909 17.9261 HAL2 264 0 0 0 0.09
269267 C7 SLES 1 18.9446 -9.78033 16.2806 CTL2 264 268 269 270 -0.18
270268 H71 SLES 1 18.7036 -10.8629 16.1927 HAL2 267 0 0 0 0.09
271269 H72 SLES 1 19.8964 -9.59481 15.7347 HAL2 267 0 0 0 0.09
272270 C8 SLES 1 17.8129 -8.95735 15.6162 CTL2 267 271 272 273 -0.18
273271 H81 SLES 1 16.921 -8.95907 16.284 HAL2 270 0 0 0 0.09
274272 H82 SLES 1 18.1515 -7.90296 15.497 HAL2 270 0 0 0 0.09
275273 C9 SLES 1 17.4083 -9.51894 14.2301 CTL2 270 274 275 276 -0.18
276274 H91 SLES 1 17.098 -10.5823 14.3456 HAL2 273 0 0 0 0.09
277275 H92 SLES 1 18.2931 -9.49085 13.5549 HAL2 273 0 0 0 0.09
278276 C10 SLES 1 16.2515 -8.72404 13.5794 CTL2 273 277 278 279 -0.18
279277 H10 SLES 1 15.3588 -8.77159 14.2438 HAL2 276 0 0 0 0.09
280278 H10 SLES 1 16.5527 -7.65624 13.4838 HAL2 276 0 0 0 0.09
281279 C11 SLES 1 15.8697 -9.27028 12.178 CTL2 276 280 281 282 -0.18
282280 H11 SLES 1 15.5627 -10.3363 12.28 HAL2 279 0 0 0 0.09
283281 H11 SLES 1 16.77 -9.23746 11.5228 HAL2 279 0 0 0 0.09
284282 C12 SLES 1 14.7231 -8.48356 11.4917 CTL3 279 283 284 285 -0.27
285283 H12 SLES 1 13.8652 -9.15854 11.2781 HAL3 282 0 0 0 0.09
286284 H12 SLES 1 15.0759 -8.0443 10.5326 HAL3 282 0 0 0 0.09
287285 H12 SLES 1 14.3706 -7.65996 12.1501 HAL3 282 0 0 0 0.09
288286 NA SLES 1 0.219584 -39.4918 19.8098 NA 0 0 0 0 1
289287 S SLES 1 -1.53923 -36.919 21.7171 SL 288 289 290 291 1.33
290288 OS1 SLES 1 -0.73187 -36.6426 20.2751 OSL 287 292 0 0 -0.28
291289 OS2 SLES 1 -2.53461 -37.9338 21.4397 O2L 287 0 0 0 -0.65
292290 OS3 SLES 1 -0.550768 -37.4381 22.6391 O2L 287 0 0 0 -0.65
293291 OS4 SLES 1 -2.17668 -35.7424 22.286 O2L 287 0 0 0 -0.65
294292 C2 SLES 1 -1.01378 -35.2652 19.7815 CC32A 288 293 294 295 -0.11
295293 H2A SLES 1 -2.12265 -35.0971 19.6851 HCA2 292 0 0 0 0.09
296294 H2B SLES 1 -0.596626 -34.528 20.5223 HCA2 292 0 0 0 0.09
297295 C1 SLES 1 -0.310107 -35.0582 18.3575 CC32A 292 296 297 298 -0.01
298296 H1B SLES 1 -0.656154 -35.843 17.646 HCA2 295 0 0 0 0.09
299297 H1A SLES 1 0.796874 -35.1349 18.4664 HCA2 295 0 0 0 0.09
300298 O1 SLES 1 -0.51777 -33.8073 17.6026 OC30A 295 299 0 0 -0.34
301299 C2 SLES 1 -1.01189 -32.6764 18.3507 CC32A 298 300 301 302 -0.01
302300 H2A SLES 1 -1.98621 -33.0561 18.7159 HCA2 299 0 0 0 0.09
303301 H2B SLES 1 -0.302342 -32.627 19.2071 HCA2 299 0 0 0 0.09
304302 C1 SLES 1 -1.20345 -31.2501 17.7455 CC32A 299 303 304 305 -0.01
305303 H1B SLES 1 -2.23442 -31.1492 17.3419 HCA2 302 0 0 0 0.09
306304 H1A SLES 1 -1.05802 -30.4924 18.5414 HCA2 302 0 0 0 0.09
307305 O1 SLES 1 -0.43495 -30.7522 16.6035 OC30A 302 306 0 0 -0.34
308306 C1 SLES 1 -0.216071 -29.2942 16.5874 CTL2 305 307 308 309 -0.18
309307 H11 SLES 1 -0.859992 -28.8592 17.3731 HAL2 306 0 0 0 0.09
310308 H12 SLES 1 0.841242 -29.2297 16.9178 HAL2 306 0 0 0 0.09
311309 C2 SLES 1 -0.406157 -28.4899 15.2408 CTL2 306 310 311 312 -0.18
312310 H21 SLES 1 -0.740414 -29.1896 14.4424 HAL2 309 0 0 0 0.09
313311 H22 SLES 1 0.573502 -28.0627 14.9336 HAL2 309 0 0 0 0.09
314312 C3 SLES 1 -1.4782 -27.3025 15.3795 CTL2 309 313 314 315 -0.18
315313 H31 SLES 1 -2.4287 -27.6152 14.8926 HAL2 312 0 0 0 0.09
316314 H32 SLES 1 -1.68779 -27.1286 16.4538 HAL2 312 0 0 0 0.09
317315 C4 SLES 1 -0.987643 -25.9449 14.7249 CTL2 312 316 317 318 -0.18
318316 H41 SLES 1 -1.48817 -25.818 13.7423 HAL2 315 0 0 0 0.09
319317 H42 SLES 1 0.107819 -26.0008 14.5464 HAL2 315 0 0 0 0.09
320318 C5 SLES 1 -1.29973 -24.6746 15.638 CTL2 315 319 320 321 -0.18
321319 H51 SLES 1 -2.07729 -24.9469 16.3854 HAL2 318 0 0 0 0.09
322320 H52 SLES 1 -0.376264 -24.391 16.1927 HAL2 318 0 0 0 0.09
323321 C6 SLES 1 -1.80173 -23.4321 14.81 CTL2 318 322 323 324 -0.18
324322 H61 SLES 1 -2.83837 -23.6277 14.4548 HAL2 321 0 0 0 0.09
325323 H62 SLES 1 -1.83067 -22.5397 15.478 HAL2 321 0 0 0 0.09
326324 C7 SLES 1 -0.892806 -23.117 13.58 CTL2 321 325 326 327 -0.18
327325 H71 SLES 1 -1.16669 -23.7967 12.743 HAL2 324 0 0 0 0.09
328326 H72 SLES 1 0.168034 -23.3158 13.851 HAL2 324 0 0 0 0.09
329327 C8 SLES 1 -1.02489 -21.6499 13.1006 CTL2 324 328 329 330 -0.18
330328 H81 SLES 1 -2.10461 -21.3804 13.0462 HAL2 327 0 0 0 0.09
331329 H82 SLES 1 -0.539742 -20.9787 13.8454 HAL2 327 0 0 0 0.09
332330 C9 SLES 1 -0.375283 -21.42 11.713 CTL2 327 331 332 333 -0.18
333331 H91 SLES 1 -0.840438 -22.1125 10.9751 HAL2 330 0 0 0 0.09
334332 H92 SLES 1 0.709429 -21.6629 11.7755 HAL2 330 0 0 0 0.09
335333 C10 SLES 1 -0.538696 -19.9655 11.212 CTL2 330 334 335 336 -0.18
336334 H10 SLES 1 -1.62408 -19.7299 11.1271 HAL2 333 0 0 0 0.09
337335 H10 SLES 1 -0.0934228 -19.271 11.96 HAL2 333 0 0 0 0.09
338336 C11 SLES 1 0.13965 -19.7312 9.83616 CTL2 333 337 338 339 -0.18
339337 H11 SLES 1 -0.313838 -20.4232 9.09011 HAL2 336 0 0 0 0.09
340338 H11 SLES 1 1.22091 -19.9852 9.92146 HAL2 336 0 0 0 0.09
341339 C12 SLES 1 0.0076712 -18.2771 9.31383 CTL3 336 340 341 342 -0.27
342340 H12 SLES 1 -0.517453 -18.2648 8.3333 HAL3 339 0 0 0 0.09
343341 H12 SLES 1 1.01358 -17.8207 9.18291 HAL3 339 0 0 0 0.09
344342 H12 SLES 1 -0.571268 -17.6583 10.0336 HAL3 339 0 0 0 0.09
345343 NA SLES 1 -34.8873 -21.0097 17.1332 NA 0 0 0 0 1
346344 S SLES 1 -35.5025 -17.4687 16.4752 SL 345 346 347 348 1.33
347345 OS1 SLES 1 -34.0284 -18.2318 16.2471 OSL 344 349 0 0 -0.28
348346 OS2 SLES 1 -36.4616 -18.1799 15.6556 O2L 344 0 0 0 -0.65
349347 OS3 SLES 1 -35.8308 -17.637 17.8754 O2L 344 0 0 0 -0.65
350348 OS4 SLES 1 -35.5091 -16.0557 16.132 O2L 344 0 0 0 -0.65
351349 C2 SLES 1 -33.0798 -17.3227 15.5442 CC32A 345 350 351 352 -0.11
352350 H2A SLES 1 -33.5227 -16.9588 14.5754 HCA2 349 0 0 0 0.09
353351 H2B SLES 1 -32.8764 -16.4367 16.2074 HCA2 349 0 0 0 0.09
354352 C1 SLES 1 -31.713 -18.1055 15.2529 CC32A 349 353 354 355 -0.01
355353 H1B SLES 1 -31.9234 -19.0319 14.6703 HCA2 352 0 0 0 0.09
356354 H1A SLES 1 -31.2255 -18.389 16.2147 HCA2 352 0 0 0 0.09
357355 O1 SLES 1 -30.6389 -17.458 14.4751 OC30A 352 356 0 0 -0.34
358356 C2 SLES 1 -30.7036 -16.0212 14.3573 CC32A 355 357 358 359 -0.01
359357 H2A SLES 1 -31.6731 -15.8809 13.8402 HCA2 356 0 0 0 0.09
360358 H2B SLES 1 -30.8123 -15.6984 15.4171 HCA2 356 0 0 0 0.09
361359 C1 SLES 1 -29.6099 -15.1561 13.6553 CC32A 356 360 361 362 -0.01
362360 H1B SLES 1 -29.863 -15.0319 12.5798 HCA2 359 0 0 0 0.09
363361 H1A SLES 1 -29.575 -14.1549 14.1297 HCA2 359 0 0 0 0.09
364362 O1 SLES 1 -28.2105 -15.5695 13.5396 OC30A 359 363 0 0 -0.34
365363 C1 SLES 1 -27.2348 -14.4646 13.5046 CTL2 362 364 365 366 -0.18
366364 H11 SLES 1 -27.8079 -13.5274 13.3845 HAL2 363 0 0 0 0.09
367365 H12 SLES 1 -26.827 -14.5024 14.5359 HAL2 363 0 0 0 0.09
368366 C2 SLES 1 -26.051 -14.4997 12.4589 CTL2 363 367 368 369 -0.18
369367 H21 SLES 1 -26.1527 -15.4079 11.8235 HAL2 366 0 0 0 0.09
370368 H22 SLES 1 -25.0863 -14.5719 13.0074 HAL2 366 0 0 0 0.09
371369 C3 SLES 1 -26.0246 -13.2005 11.5157 CTL2 366 370 371 372 -0.18
372370 H31 SLES 1 -26.4239 -13.4734 10.5135 HAL2 369 0 0 0 0.09
373371 H32 SLES 1 -26.6902 -12.4268 11.9476 HAL2 369 0 0 0 0.09
374372 C4 SLES 1 -24.5721 -12.5904 11.3416 CTL2 369 373 374 375 -0.18
375373 H41 SLES 1 -24.1711 -12.8931 10.3518 HAL2 372 0 0 0 0.09
376374 H42 SLES 1 -23.9039 -13.0097 12.1244 HAL2 372 0 0 0 0.09
377375 C5 SLES 1 -24.5577 -10.9987 11.4464 CTL2 372 376 377 378 -0.18
378376 H51 SLES 1 -25.5909 -10.6154 11.2944 HAL2 375 0 0 0 0.09
379377 H52 SLES 1 -24.2312 -10.7055 12.4703 HAL2 375 0 0 0 0.09
380378 C6 SLES 1 -23.6032 -10.3227 10.3912 CTL2 375 379 380 381 -0.18
381379 H61 SLES 1 -24.061 -10.4087 9.38028 HAL2 378 0 0 0 0.09
382380 H62 SLES 1 -23.5063 -9.23843 10.6329 HAL2 378 0 0 0 0.09
383381 C7 SLES 1 -22.1806 -10.9659 10.3624 CTL2 378 382 383 384 -0.18
384382 H71 SLES 1 -22.2146 -11.8943 9.75023 HAL2 381 0 0 0 0.09
385383 H72 SLES 1 -21.8876 -11.248 11.3982 HAL2 381 0 0 0 0.09
386384 C8 SLES 1 -21.1076 -10.0153 9.77552 CTL2 381 385 386 387 -0.18
387385 H81 SLES 1 -21.5013 -9.55458 8.84058 HAL2 384 0 0 0 0.09
388386 H82 SLES 1 -20.9082 -9.19726 10.5047 HAL2 384 0 0 0 0.09
389387 C9 SLES 1 -19.7788 -10.7463 9.45884 CTL2 384 388 389 390 -0.18
390388 H91 SLES 1 -19.9839 -11.5827 8.75261 HAL2 387 0 0 0 0.09
391389 H92 SLES 1 -19.3717 -11.1825 10.3988 HAL2 387 0 0 0 0.09
392390 C10 SLES 1 -18.7169 -9.80944 8.83599 CTL2 387 391 392 393 -0.18
393391 H10 SLES 1 -19.1149 -9.39101 7.88348 HAL2 390 0 0 0 0.09
394392 H10 SLES 1 -18.5275 -8.96095 9.53186 HAL2 390 0 0 0 0.09
395393 C11 SLES 1 -17.3772 -10.5378 8.5486 CTL2 390 394 395 396 -0.18
396394 H11 SLES 1 -17.5707 -11.3812 7.84692 HAL2 393 0 0 0 0.09
397395 H11 SLES 1 -16.9923 -10.9698 9.50057 HAL2 393 0 0 0 0.09
398396 C12 SLES 1 -16.2855 -9.62083 7.93865 CTL3 393 397 398 399 -0.27
399397 H12 SLES 1 -15.9658 -10.0081 6.94612 HAL3 396 0 0 0 0.09
400398 H12 SLES 1 -15.3969 -9.58084 8.60655 HAL3 396 0 0 0 0.09
401399 H12 SLES 1 -16.6765 -8.58839 7.80693 HAL3 396 0 0 0 0.09
402400 NA SLES 1 -36.2046 20.8507 14.372 NA 0 0 0 0 1
403401 S SLES 1 -35.0513 22.0228 11.1091 SL 402 403 404 405 1.33
404402 OS1 SLES 1 -34.2586 20.8747 12.0369 OSL 401 406 0 0 -0.28
405403 OS2 SLES 1 -36.3865 21.5111 10.8791 O2L 401 0 0 0 -0.65
406404 OS3 SLES 1 -35.1162 23.2209 11.9197 O2L 401 0 0 0 -0.65
407405 OS4 SLES 1 -34.4088 22.3193 9.83875 O2L 401 0 0 0 -0.65
408406 C2 SLES 1 -33.152 20.2541 11.2556 CC32A 402 407 408 409 -0.11
409407 H2A SLES 1 -33.5399 19.8243 10.2903 HCA2 406 0 0 0 0.09
410408 H2B SLES 1 -32.3911 21.0491 11.0207 HCA2 406 0 0 0 0.09
411409 C1 SLES 1 -32.4722 19.0955 12.1282 CC32A 406 410 411 412 -0.01
412410 H1B SLES 1 -33.2425 18.3519 12.4369 HCA2 409 0 0 0 0.09
413411 H1A SLES 1 -32.0075 19.5323 13.0429 HCA2 409 0 0 0 0.09
414412 O1 SLES 1 -31.4098 18.2539 11.5443 OC30A 409 413 0 0 -0.34
415413 C2 SLES 1 -30.7562 18.766 10.364 CC32A 412 414 415 416 -0.01
416414 H2A SLES 1 -31.6023 18.8427 9.65322 HCA2 413 0 0 0 0.09
417415 H2B SLES 1 -30.4593 19.7912 10.6802 HCA2 413 0 0 0 0.09
418416 C1 SLES 1 -29.5508 18.0635 9.66351 CC32A 413 417 418 419 -0.01
419417 H1B SLES 1 -29.925 17.3671 8.88179 HCA2 416 0 0 0 0.09
420418 H1A SLES 1 -28.9114 18.8293 9.18032 HCA2 416 0 0 0 0.09
421419 O1 SLES 1 -28.6184 17.1791 10.3646 OC30A 416 420 0 0 -0.34
422420 C1 SLES 1 -27.2487 17.1589 9.81914 CTL2 419 421 422 423 -0.18
423421 H11 SLES 1 -27.2744 17.6957 8.85358 HAL2 420 0 0 0 0.09
424422 H12 SLES 1 -26.7107 17.7853 10.5603 HAL2 420 0 0 0 0.09
425423 C2 SLES 1 -26.4992 15.7797 9.63911 CTL2 420 424 425 426 -0.18
426424 H21 SLES 1 -27.1808 14.9526 9.93934 HAL2 423 0 0 0 0.09
427425 H22 SLES 1 -25.6159 15.7576 10.3142 HAL2 423 0 0 0 0.09
428426 C3 SLES 1 -26.0135 15.5362 8.12808 CTL2 423 427 428 429 -0.18
429427 H31 SLES 1 -26.6967 14.8043 7.64247 HAL2 426 0 0 0 0.09
430428 H32 SLES 1 -26.0835 16.4899 7.56792 HAL2 426 0 0 0 0.09
431429 C4 SLES 1 -24.5275 14.9927 8.03466 CTL2 426 430 431 432 -0.18
432430 H41 SLES 1 -24.5558 13.9008 7.83692 HAL2 429 0 0 0 0.09
433431 H42 SLES 1 -24.0191 15.1509 9.01009 HAL2 429 0 0 0 0.09
434432 C5 SLES 1 -23.6822 15.7096 6.88739 CTL2 429 433 434 435 -0.18
435433 H51 SLES 1 -24.3807 16.2041 6.17682 HAL2 432 0 0 0 0.09
436434 H52 SLES 1 -23.0448 16.4996 7.34636 HAL2 432 0 0 0 0.09
437435 C6 SLES 1 -22.7635 14.7111 6.08708 CTL2 432 436 437 438 -0.18
438436 H61 SLES 1 -23.4021 14.0735 5.43539 HAL2 435 0 0 0 0.09
439437 H62 SLES 1 -22.0791 15.2966 5.42955 HAL2 435 0 0 0 0.09
440438 C7 SLES 1 -21.9107 13.7935 7.01927 CTL2 435 439 440 441 -0.18
441439 H71 SLES 1 -22.5412 12.9464 7.36982 HAL2 438 0 0 0 0.09
442440 H72 SLES 1 -21.5921 14.3768 7.91171 HAL2 438 0 0 0 0.09
443441 C8 SLES 1 -20.6546 13.2266 6.31186 CTL2 438 442 443 444 -0.18
444442 H81 SLES 1 -20.9451 12.8407 5.30782 HAL2 441 0 0 0 0.09
445443 H82 SLES 1 -19.9178 14.0488 6.16454 HAL2 441 0 0 0 0.09
446444 C9 SLES 1 -19.9855 12.0856 7.11848 CTL2 441 445 446 447 -0.18
447445 H91 SLES 1 -20.7315 11.2769 7.29086 HAL2 444 0 0 0 0.09
448446 H92 SLES 1 -19.6704 12.4794 8.11103 HAL2 444 0 0 0 0.09
449447 C10 SLES 1 -18.7532 11.4894 6.39775 CTL2 444 448 449 450 -0.18
450448 H10 SLES 1 -19.0725 11.0744 5.4146 HAL2 447 0 0 0 0.09
451449 H10 SLES 1 -18.0162 12.3017 6.20525 HAL2 447 0 0 0 0.09
452450 C11 SLES 1 -18.0674 10.368 7.2224 CTL2 447 451 452 453 -0.18
453451 H11 SLES 1 -18.8065 9.55495 7.4064 HAL2 450 0 0 0 0.09
454452 H11 SLES 1 -17.7662 10.7831 8.21128 HAL2 450 0 0 0 0.09
455453 C12 SLES 1 -16.8178 9.76087 6.53362 CTL3 450 454 455 456 -0.27
456454 H12 SLES 1 -16.9574 8.66913 6.3725 HAL3 453 0 0 0 0.09
457455 H12 SLES 1 -15.9155 9.91326 7.1661 HAL3 453 0 0 0 0.09
458456 H12 SLES 1 -16.6454 10.2453 5.54785 HAL3 453 0 0 0 0.09
459457 NA SLES 1 0.8224 43.1403 9.50385 NA 0 0 0 0 1
460458 S SLES 1 -0.883646 42.376 6.36447 SL 459 460 461 462 1.33
461459 OS1 SLES 1 -0.118056 41.2383 7.32719 OSL 458 463 0 0 -0.28
462460 OS2 SLES 1 -1.88559 43.0081 7.19757 O2L 458 0 0 0 -0.65
463461 OS3 SLES 1 0.131235 43.3412 5.99702 O2L 458 0 0 0 -0.65
464462 OS4 SLES 1 -1.50569 41.8323 5.16783 O2L 458 0 0 0 -0.65
465463 C2 SLES 1 -0.415238 39.863 6.83661 CC32A 459 464 465 466 -0.11
466464 H2A SLES 1 -1.52658 39.6925 6.78169 HCA2 463 0 0 0 0.09
467465 H2B SLES 1 0.0222038 39.7491 5.80612 HCA2 463 0 0 0 0.09
468466 C1 SLES 1 0.247277 38.7924 7.82694 CC32A 463 467 468 469 -0.01
469467 H1B SLES 1 -0.118209 38.9604 8.86617 HCA2 466 0 0 0 0.09
470468 H1A SLES 1 1.35699 38.8998 7.81461 HCA2 466 0 0 0 0.09
471469 O1 SLES 1 0.0169625 37.3494 7.62047 OC30A 466 470 0 0 -0.34
472470 C2 SLES 1 -0.456655 36.9515 6.31666 CC32A 469 471 472 473 -0.01
473471 H2A SLES 1 -1.41979 37.4946 6.25128 HCA2 470 0 0 0 0.09
474472 H2B SLES 1 0.277017 37.4391 5.63599 HCA2 470 0 0 0 0.09
475473 C1 SLES 1 -0.666757 35.4663 5.88379 CC32A 470 474 475 476 -0.01
476474 H1B SLES 1 -1.70893 35.1531 6.11138 HCA2 473 0 0 0 0.09
477475 H1A SLES 1 -0.499374 35.3763 4.79178 HCA2 473 0 0 0 0.09
478476 O1 SLES 1 0.0683415 34.3461 6.47333 OC30A 473 477 0 0 -0.34
479477 C1 SLES 1 0.2853 33.1995 5.57207 CTL2 476 478 479 480 -0.18
480478 H11 SLES 1 -0.336328 33.3685 4.67419 HAL2 477 0 0 0 0.09
481479 H12 SLES 1 1.35156 33.3377 5.29774 HAL2 477 0 0 0 0.09
482480 C2 SLES 1 0.0560771 31.7305 6.10672 CTL2 477 481 482 483 -0.18
483481 H21 SLES 1 -0.300189 31.7775 7.16013 HAL2 480 0 0 0 0.09
484482 H22 SLES 1 1.02616 31.187 6.09726 HAL2 480 0 0 0 0.09
485483 C3 SLES 1 -1.01268 30.9158 5.22784 CTL2 480 484 485 486 -0.18
486484 H31 SLES 1 -1.9764 30.8698 5.78229 HAL2 483 0 0 0 0.09
487485 H32 SLES 1 -1.19167 31.4611 4.2798 HAL2 483 0 0 0 0.09
488486 C4 SLES 1 -0.542299 29.4401 4.89142 CTL2 483 487 488 489 -0.18
489487 H41 SLES 1 -1.07081 28.7321 5.56347 HAL2 486 0 0 0 0.09
490488 H42 SLES 1 0.54767 29.3505 5.08885 HAL2 486 0 0 0 0.09
491489 C5 SLES 1 -0.829373 29.0343 3.3756 CTL2 486 490 491 492 -0.18
492490 H51 SLES 1 -1.58502 29.731 2.95007 HAL2 489 0 0 0 0.09
493491 H52 SLES 1 0.109291 29.1461 2.78623 HAL2 489 0 0 0 0.09
494492 C6 SLES 1 -1.35599 27.5573 3.22481 CTL2 489 493 494 495 -0.18
495493 H61 SLES 1 -2.40217 27.5049 3.60142 HAL2 492 0 0 0 0.09
496494 H62 SLES 1 -1.36667 27.2854 2.14343 HAL2 492 0 0 0 0.09
497495 C7 SLES 1 -0.482857 26.5211 4.0008 CTL2 492 496 497 498 -0.18
498496 H71 SLES 1 -0.779901 26.5271 5.07295 HAL2 495 0 0 0 0.09
499497 H72 SLES 1 0.585475 26.8263 3.93862 HAL2 495 0 0 0 0.09
500498 C8 SLES 1 -0.629961 25.0824 3.44593 CTL2 495 499 500 501 -0.18
501499 H81 SLES 1 -1.71104 24.859 3.29506 HAL2 498 0 0 0 0.09
502500 H82 SLES 1 -0.124369 25.0209 2.45536 HAL2 498 0 0 0 0.09
503501 C9 SLES 1 -0.020463 24.0179 4.39239 CTL2 498 502 503 504 -0.18
504502 H91 SLES 1 -0.505851 24.0998 5.39141 HAL2 501 0 0 0 0.09
505503 H92 SLES 1 1.06582 24.2256 4.52034 HAL2 501 0 0 0 0.09
506504 C10 SLES 1 -0.199487 22.5759 3.86154 CTL2 501 505 506 507 -0.18
507505 H10 SLES 1 -1.28707 22.3597 3.75559 HAL2 504 0 0 0 0.09
508506 H10 SLES 1 0.266314 22.4992 2.85299 HAL2 504 0 0 0 0.09
509507 C11 SLES 1 0.439068 21.5149 4.79667 CTL2 504 508 509 510 -0.18
510508 H11 SLES 1 -0.0348915 21.591 5.802 HAL2 507 0 0 0 0.09
511509 H11 SLES 1 1.52256 21.7456 4.91384 HAL2 507 0 0 0 0.09
512510 C12 SLES 1 0.290858 20.0591 4.28333 CTL3 507 511 512 513 -0.27
513511 H12 SLES 1 -0.262067 19.442 5.02547 HAL3 510 0 0 0 0.09
514512 H12 SLES 1 1.29219 19.6034 4.11913 HAL3 510 0 0 0 0.09
515513 H12 SLES 1 -0.267871 20.0426 3.32225 HAL3 510 0 0 0 0.09
516514 NA SLES 1 38.1359 22.1641 2.54621 NA 0 0 0 0 1
517515 S SLES 1 35.2067 24.3349 2.30529 SL 516 517 518 519 1.33
518516 OS1 SLES 1 35.1531 22.6616 2.23722 OSL 515 520 0 0 -0.28
519517 OS2 SLES 1 35.8271 24.6725 3.56964 O2L 515 0 0 0 -0.65
520518 OS3 SLES 1 36.0574 24.7554 1.21169 O2L 515 0 0 0 -0.65
521519 OS4 SLES 1 33.9097 24.9841 2.20104 O2L 515 0 0 0 -0.65
522520 C2 SLES 1 33.741 22.1881 2.28131 CC32A 516 521 522 523 -0.11
523521 H2A SLES 1 33.2149 22.5921 3.19084 HCA2 520 0 0 0 0.09
524522 H2B SLES 1 33.2114 22.5578 1.35986 HCA2 520 0 0 0 0.09
525523 C1 SLES 1 33.7197 20.5867 2.31166 CC32A 520 524 525 526 -0.01
526524 H1B SLES 1 34.3186 20.2159 3.17512 HCA2 523 0 0 0 0.09
527525 H1A SLES 1 34.1594 20.1834 1.36979 HCA2 523 0 0 0 0.09
528526 O1 SLES 1 32.4408 19.8648 2.45705 OC30A 523 527 0 0 -0.34
529527 C2 SLES 1 31.2412 20.6114 2.16364 CC32A 526 528 529 530 -0.01
530528 H2A SLES 1 31.2946 21.4268 2.91135 HCA2 527 0 0 0 0.09
531529 H2B SLES 1 31.4613 21.0327 1.15699 HCA2 527 0 0 0 0.09
532530 C1 SLES 1 29.808 19.9923 2.17098 CC32A 527 531 532 533 -0.01
533531 H1B SLES 1 29.3587 20.0984 3.18236 HCA2 530 0 0 0 0.09
534532 H1A SLES 1 29.1722 20.5328 1.44146 HCA2 530 0 0 0 0.09
535533 O1 SLES 1 29.5445 18.5735 1.92498 OC30A 530 534 0 0 -0.34
536534 C1 SLES 1 28.2395 18.2802 1.30471 CTL2 533 535 536 537 -0.18
537535 H11 SLES 1 27.6491 19.214 1.33057 HAL2 534 0 0 0 0.09
538536 H12 SLES 1 28.5385 18.0773 0.255563 HAL2 534 0 0 0 0.09
539537 C2 SLES 1 27.3644 17.0844 1.85294 CTL2 534 538 539 540 -0.18
540538 H21 SLES 1 27.8835 16.6213 2.72178 HAL2 537 0 0 0 0.09
541539 H22 SLES 1 27.2702 16.3117 1.05877 HAL2 537 0 0 0 0.09
542540 C3 SLES 1 25.8977 17.5535 2.30794 CTL2 537 541 542 543 -0.18
543541 H31 SLES 1 25.8618 17.6001 3.41917 HAL2 540 0 0 0 0.09
544542 H32 SLES 1 25.7076 18.5736 1.91864 HAL2 540 0 0 0 0.09
545543 C4 SLES 1 24.7511 16.5859 1.79674 CTL2 540 544 545 546 -0.18
546544 H41 SLES 1 24.4281 15.9359 2.63654 HAL2 543 0 0 0 0.09
547545 H42 SLES 1 25.1559 15.9324 0.99417 HAL2 543 0 0 0 0.09
548546 C5 SLES 1 23.4861 17.377 1.23211 CTL2 543 547 548 549 -0.18
549547 H51 SLES 1 23.5179 18.4251 1.60336 HAL2 546 0 0 0 0.09
550548 H52 SLES 1 23.5433 17.406 0.119987 HAL2 546 0 0 0 0.09
551549 C6 SLES 1 22.1157 16.727 1.65768 CTL2 546 550 551 552 -0.18
552550 H61 SLES 1 21.9463 16.9147 2.74172 HAL2 549 0 0 0 0.09
553551 H62 SLES 1 21.2905 17.2186 1.09135 HAL2 549 0 0 0 0.09
554552 C7 SLES 1 22.0674 15.1888 1.39349 CTL2 549 553 554 555 -0.18
555553 H71 SLES 1 22.5859 14.6614 2.22468 HAL2 552 0 0 0 0.09
556554 H72 SLES 1 22.6137 14.9641 0.450392 HAL2 552 0 0 0 0.09
557555 C8 SLES 1 20.6203 14.648 1.27966 CTL2 552 556 557 558 -0.18
558556 H81 SLES 1 20.0097 15.0631 2.11406 HAL2 555 0 0 0 0.09
559557 H82 SLES 1 20.1754 14.9981 0.320417 HAL2 555 0 0 0 0.09
560558 C9 SLES 1 20.5611 13.1007 1.33036 CTL2 555 559 560 561 -0.18
561559 H91 SLES 1 21.0328 12.75 2.27634 HAL2 558 0 0 0 0.09
562560 H92 SLES 1 21.1485 12.687 0.479856 HAL2 558 0 0 0 0.09
563561 C10 SLES 1 19.1146 12.5568 1.25649 CTL2 558 562 563 564 -0.18
564562 H10 SLES 1 18.533 12.9519 2.12042 HAL2 561 0 0 0 0.09
565563 H10 SLES 1 18.6349 12.9252 0.321518 HAL2 561 0 0 0 0.09
566564 C11 SLES 1 19.0611 11.0061 1.27652 CTL2 561 565 566 567 -0.18
567565 H11 SLES 1 19.5359 10.6429 2.21661 HAL2 564 0 0 0 0.09
568566 H11 SLES 1 19.6588 10.6155 0.421467 HAL2 564 0 0 0 0.09
569567 C12 SLES 1 17.6246 10.4291 1.18694 CTL3 564 568 569 570 -0.27
570568 H12 SLES 1 17.4018 9.80621 2.08123 HAL3 567 0 0 0 0.09
571569 H12 SLES 1 17.5184 9.79585 0.278593 HAL3 567 0 0 0 0.09
572570 H12 SLES 1 16.8793 11.2524 1.13403 HAL3 567 0 0 0 0.09
573571 NA SLES 1 39.7082 -18.8357 -4.53388 NA 0 0 0 0 1
574572 S SLES 1 39.4996 -16.5509 -1.69013 SL 573 574 575 576 1.33
575573 OS1 SLES 1 38.2605 -16.8126 -2.78709 OSL 572 577 0 0 -0.28
576574 OS2 SLES 1 39.8177 -17.8426 -1.11752 O2L 572 0 0 0 -0.65
577575 OS3 SLES 1 40.6242 -16.064 -2.46142 O2L 572 0 0 0 -0.65
578576 OS4 SLES 1 39.1788 -15.6058 -0.632654 O2L 572 0 0 0 -0.65
579577 C2 SLES 1 37.0086 -16.1542 -2.31842 CC32A 573 578 579 580 -0.11
580578 H2A SLES 1 36.739 -16.5049 -1.28327 HCA2 577 0 0 0 0.09
581579 H2B SLES 1 37.1777 -15.042 -2.29381 HCA2 577 0 0 0 0.09
582580 C1 SLES 1 35.8174 -16.4981 -3.33258 CC32A 577 581 582 583 -0.01
583581 H1B SLES 1 35.7062 -17.6029 -3.42622 HCA2 580 0 0 0 0.09
584582 H1A SLES 1 36.0409 -16.0729 -4.33878 HCA2 580 0 0 0 0.09
585583 O1 SLES 1 34.4426 -16.047 -3.04187 OC30A 580 584 0 0 -0.34
586584 C2 SLES 1 34.3027 -14.9847 -2.07521 CC32A 583 585 586 587 -0.01
587585 H2A SLES 1 34.7421 -15.4454 -1.16882 HCA2 584 0 0 0 0.09
588586 H2B SLES 1 35.0061 -14.2138 -2.46275 HCA2 584 0 0 0 0.09
589587 C1 SLES 1 32.9405 -14.3152 -1.70996 CC32A 584 588 589 590 -0.01
590588 H1B SLES 1 32.476 -14.8522 -0.85442 HCA2 587 0 0 0 0.09
591589 H1A SLES 1 33.1182 -13.2619 -1.41381 HCA2 587 0 0 0 0.09
592590 O1 SLES 1 31.7995 -14.2638 -2.62564 OC30A 587 591 0 0 -0.34
593591 C1 SLES 1 30.9162 -13.0955 -2.45613 CTL2 590 592 593 594 -0.18
594592 H11 SLES 1 31.2178 -12.592 -1.51983 HAL2 591 0 0 0 0.09
595593 H12 SLES 1 31.2243 -12.464 -3.31491 HAL2 591 0 0 0 0.09
596594 C2 SLES 1 29.3486 -13.292 -2.47121 CTL2 591 595 596 597 -0.18
597595 H21 SLES 1 29.118 -14.3755 -2.57943 HAL2 594 0 0 0 0.09
598596 H22 SLES 1 28.9264 -12.7623 -3.35316 HAL2 594 0 0 0 0.09
599597 C3 SLES 1 28.6463 -12.7373 -1.13795 CTL2 594 598 599 600 -0.18
600598 H31 SLES 1 28.3748 -13.5985 -0.487544 HAL2 597 0 0 0 0.09
601599 H32 SLES 1 29.3702 -12.1075 -0.583437 HAL2 597 0 0 0 0.09
602600 C4 SLES 1 27.3429 -11.8849 -1.43262 CTL2 597 601 602 603 -0.18
603601 H41 SLES 1 26.4496 -12.5116 -1.2292 HAL2 600 0 0 0 0.09
604602 H42 SLES 1 27.3261 -11.6036 -2.50763 HAL2 600 0 0 0 0.09
605603 C5 SLES 1 27.263 -10.5592 -0.548863 CTL2 600 604 605 606 -0.18
606604 H51 SLES 1 27.9546 -10.6578 0.316901 HAL2 603 0 0 0 0.09
607605 H52 SLES 1 27.6035 -9.69362 -1.16187 HAL2 603 0 0 0 0.09
608606 C6 SLES 1 25.8117 -10.2666 -0.0110433 CTL2 603 607 608 609 -0.18
609607 H61 SLES 1 25.5656 -11.002 0.787615 HAL2 606 0 0 0 0.09
610608 H62 SLES 1 25.7921 -9.24815 0.442534 HAL2 606 0 0 0 0.09
611609 C7 SLES 1 24.7244 -10.3461 -1.12897 CTL2 606 610 611 612 -0.18
612610 H71 SLES 1 24.4561 -11.4123 -1.299 HAL2 609 0 0 0 0.09
613611 H72 SLES 1 25.1463 -9.94272 -2.07638 HAL2 609 0 0 0 0.09
614612 C8 SLES 1 23.4413 -9.55539 -0.770852 CTL2 609 613 614 615 -0.18
615613 H81 SLES 1 23.1455 -9.79611 0.276013 HAL2 612 0 0 0 0.09
616614 H82 SLES 1 23.6594 -8.46442 -0.824631 HAL2 612 0 0 0 0.09
617615 C9 SLES 1 22.2604 -9.88308 -1.71863 CTL2 612 616 617 618 -0.18
618616 H91 SLES 1 22.0624 -10.9786 -1.68669 HAL2 615 0 0 0 0.09
619617 H92 SLES 1 22.5468 -9.61612 -2.76086 HAL2 615 0 0 0 0.09
620618 C10 SLES 1 20.9654 -9.12547 -1.3413 CTL2 615 619 620 621 -0.18
621619 H10 SLES 1 20.6657 -9.41025 -0.306953 HAL2 618 0 0 0 0.09
622620 H10 SLES 1 21.1685 -8.03063 -1.35146 HAL2 618 0 0 0 0.09
623621 C11 SLES 1 19.7934 -9.43247 -2.3109 CTL2 618 622 623 624 -0.18
624622 H11 SLES 1 19.5896 -10.5276 -2.29198 HAL2 621 0 0 0 0.09
625623 H11 SLES 1 20.1043 -9.16287 -3.34608 HAL2 621 0 0 0 0.09
626624 C12 SLES 1 18.4844 -8.67466 -1.9689 CTL3 621 625 626 627 -0.27
627625 H12 SLES 1 17.6607 -9.39566 -1.77177 HAL3 624 0 0 0 0.09
628626 H12 SLES 1 18.1856 -8.01787 -2.81546 HAL3 624 0 0 0 0.09
629627 H12 SLES 1 18.6273 -8.04398 -1.06448 HAL3 624 0 0 0 0.09
630628 NA SLES 1 7.9743 -42.3663 -9.67424 NA 0 0 0 0 1
631629 S SLES 1 6.63316 -41.8709 -6.31174 SL 630 631 632 633 1.33
632630 OS1 SLES 1 7.00635 -40.6304 -7.37432 OSL 629 634 0 0 -0.28
633631 OS2 SLES 1 5.66513 -42.7099 -6.98737 O2L 629 0 0 0 -0.65
634632 OS3 SLES 1 7.86267 -42.607 -6.10414 O2L 629 0 0 0 -0.65
635633 OS4 SLES 1 6.09913 -41.4293 -5.03339 O2L 629 0 0 0 -0.65
636634 C2 SLES 1 6.51734 -39.3283 -6.83979 CC32A 630 635 636 637 -0.11
637635 H2A SLES 1 5.41485 -39.3789 -6.61817 HCA2 634 0 0 0 0.09
638636 H2B SLES 1 7.0707 -39.1032 -5.88618 HCA2 634 0 0 0 0.09
639637 C1 SLES 1 6.79995 -38.1746 -7.91445 CC32A 634 638 639 640 -0.01
640638 H1B SLES 1 6.32576 -38.4386 -8.88769 HCA2 637 0 0 0 0.09
641639 H1A SLES 1 7.89825 -38.0607 -8.06912 HCA2 637 0 0 0 0.09
642640 O1 SLES 1 6.32028 -36.8004 -7.6706 OC30A 637 641 0 0 -0.34
643641 C2 SLES 1 5.97486 -36.4694 -6.30908 CC32A 640 642 643 644 -0.01
644642 H2A SLES 1 5.15945 -37.1898 -6.10191 HCA2 641 0 0 0 0.09
645643 H2B SLES 1 6.8832 -36.7846 -5.74792 HCA2 641 0 0 0 0.09
646644 C1 SLES 1 5.53982 -35.0439 -5.84427 CC32A 641 645 646 647 -0.01
647645 H1B SLES 1 4.43421 -34.9485 -5.91182 HCA2 644 0 0 0 0.09
648646 H1A SLES 1 5.84538 -34.8939 -4.78941 HCA2 644 0 0 0 0.09
649647 O1 SLES 1 5.94208 -33.8167 -6.53339 OC30A 644 648 0 0 -0.34
650648 C1 SLES 1 6.05733 -32.6265 -5.67077 CTL2 647 649 650 651 -0.18
651649 H11 SLES 1 5.62133 -32.891 -4.69041 HAL2 648 0 0 0 0.09
652650 H12 SLES 1 7.15836 -32.5445 -5.55999 HAL2 648 0 0 0 0.09
653651 C2 SLES 1 5.46407 -31.2462 -6.15972 CTL2 648 652 653 654 -0.18
654652 H21 SLES 1 4.97265 -31.3902 -7.14793 HAL2 651 0 0 0 0.09
655653 H22 SLES 1 6.29718 -30.522 -6.29394 HAL2 651 0 0 0 0.09
656654 C3 SLES 1 4.3964 -30.6353 -5.12755 CTL2 651 655 656 657 -0.18
657655 H31 SLES 1 3.37168 -30.7949 -5.53099 HAL2 654 0 0 0 0.09
658656 H32 SLES 1 4.47151 -31.1801 -4.16535 HAL2 654 0 0 0 0.09
659657 C4 SLES 1 4.60826 -29.0874 -4.86021 CTL2 654 658 659 660 -0.18
660658 H41 SLES 1 3.85614 -28.5156 -5.44284 HAL2 657 0 0 0 0.09
661659 H42 SLES 1 5.61726 -28.79 -5.21858 HAL2 657 0 0 0 0.09
662660 C5 SLES 1 4.47332 -28.7064 -3.31703 CTL2 657 661 662 663 -0.18
663661 H51 SLES 1 3.94268 -29.527 -2.78547 HAL2 660 0 0 0 0.09
664662 H52 SLES 1 5.49201 -28.6153 -2.87554 HAL2 660 0 0 0 0.09
665663 C6 SLES 1 3.69161 -27.3589 -3.08366 CTL2 660 664 665 666 -0.18
666664 H61 SLES 1 2.612 -27.5238 -3.29889 HAL2 663 0 0 0 0.09
667665 H62 SLES 1 3.7869 -27.066 -2.01194 HAL2 663 0 0 0 0.09
668666 C7 SLES 1 4.21677 -26.1917 -3.97813 CTL2 663 667 668 669 -0.18
669667 H71 SLES 1 3.7718 -26.2843 -4.9936 HAL2 666 0 0 0 0.09
670668 H72 SLES 1 5.32168 -26.2784 -4.078 HAL2 666 0 0 0 0.09
671669 C8 SLES 1 3.87002 -24.796 -3.40231 CTL2 666 670 671 672 -0.18
672670 H81 SLES 1 2.8005 -24.7863 -3.09018 HAL2 669 0 0 0 0.09
673671 H82 SLES 1 4.49395 -24.61 -2.49858 HAL2 669 0 0 0 0.09
674672 C9 SLES 1 4.10897 -23.6576 -4.42567 CTL2 669 673 674 675 -0.18
675673 H91 SLES 1 3.50743 -23.8599 -5.34086 HAL2 672 0 0 0 0.09
676674 H92 SLES 1 5.18378 -23.6503 -4.71587 HAL2 672 0 0 0 0.09
677675 C10 SLES 1 3.72709 -22.2657 -3.86881 CTL2 672 676 677 678 -0.18
678676 H10 SLES 1 2.64607 -22.2656 -3.60013 HAL2 675 0 0 0 0.09
679677 H10 SLES 1 4.31209 -22.0721 -2.94127 HAL2 675 0 0 0 0.09
680678 C11 SLES 1 3.99654 -21.1246 -4.88534 CTL2 675 679 680 681 -0.18
681679 H11 SLES 1 3.40401 -21.3192 -5.80846 HAL2 678 0 0 0 0.09
682680 H11 SLES 1 5.07485 -21.1402 -5.16454 HAL2 678 0 0 0 0.09
683681 C12 SLES 1 3.63922 -19.7137 -4.35036 CTL3 678 682 683 684 -0.27
684682 H12 SLES 1 2.87115 -19.2376 -4.99895 HAL3 681 0 0 0 0.09
685683 H12 SLES 1 4.54292 -19.0653 -4.3366 HAL3 681 0 0 0 0.09
686684 H12 SLES 1 3.23658 -19.7823 -3.31629 HAL3 681 0 0 0 0.09
687685 NA SLES 1 -29.9519 -29.9267 -12.6237 NA 0 0 0 0 1
688686 S SLES 1 -31.4179 -26.7246 -11.6502 SL 687 688 689 690 1.33
689687 OS1 SLES 1 -29.7848 -27.0866 -11.5533 OSL 686 691 0 0 -0.28
690688 OS2 SLES 1 -31.7957 -26.9101 -13.0359 O2L 686 0 0 0 -0.65
691689 OS3 SLES 1 -32.0962 -27.6982 -10.8204 O2L 686 0 0 0 -0.65
692690 OS4 SLES 1 -31.7637 -25.3798 -11.2183 O2L 686 0 0 0 -0.65
693691 C2 SLES 1 -29.0033 -25.8617 -11.223 CC32A 687 692 693 694 -0.11
694692 H2A SLES 1 -29.2124 -25.0443 -11.9681 HCA2 691 0 0 0 0.09
695693 H2B SLES 1 -29.3087 -25.5083 -10.1992 HCA2 691 0 0 0 0.09
696694 C1 SLES 1 -27.4403 -26.2123 -11.2302 CC32A 691 695 696 697 -0.01
697695 H1B SLES 1 -27.1536 -26.6456 -12.2161 HCA2 694 0 0 0 0.09
698696 H1A SLES 1 -27.2146 -26.9566 -10.4314 HCA2 694 0 0 0 0.09
699697 O1 SLES 1 -26.4402 -25.1458 -11.0299 OC30A 694 698 0 0 -0.34
700698 C2 SLES 1 -26.916 -23.9169 -10.4418 CC32A 697 699 700 701 -0.01
701699 H2A SLES 1 -27.6671 -23.5869 -11.1859 HCA2 698 0 0 0 0.09
702700 H2B SLES 1 -27.4468 -24.2765 -9.53163 HCA2 698 0 0 0 0.09
703701 C1 SLES 1 -25.9909 -22.7159 -10.069 CC32A 698 702 703 704 -0.01
704702 H1B SLES 1 -25.9207 -22.0153 -10.9294 HCA2 701 0 0 0 0.09
705703 H1A SLES 1 -26.4247 -22.1743 -9.20463 HCA2 701 0 0 0 0.09
706704 O1 SLES 1 -24.5705 -22.8654 -9.74825 OC30A 701 705 0 0 -0.34
707705 C1 SLES 1 -24.0354 -21.8651 -8.80636 CTL2 704 706 707 708 -0.18
708706 H11 SLES 1 -24.8078 -21.0838 -8.68711 HAL2 705 0 0 0 0.09
709707 H12 SLES 1 -23.9804 -22.4569 -7.86933 HAL2 705 0 0 0 0.09
710708 C2 SLES 1 -22.6372 -21.1886 -9.09529 CTL2 705 709 710 711 -0.18
711709 H21 SLES 1 -22.2423 -21.5673 -10.0646 HAL2 708 0 0 0 0.09
712710 H22 SLES 1 -21.9217 -21.4819 -8.29609 HAL2 708 0 0 0 0.09
713711 C3 SLES 1 -22.7299 -19.5867 -9.15719 CTL2 708 712 713 714 -0.18
714712 H31 SLES 1 -22.688 -19.2632 -10.2211 HAL2 711 0 0 0 0.09
715713 H32 SLES 1 -23.7059 -19.265 -8.74235 HAL2 711 0 0 0 0.09
716714 C4 SLES 1 -21.5677 -18.8671 -8.35494 CTL2 711 715 716 717 -0.18
717715 H41 SLES 1 -20.8035 -18.5067 -9.07481 HAL2 714 0 0 0 0.09
718716 H42 SLES 1 -21.0811 -19.6028 -7.67887 HAL2 714 0 0 0 0.09
719717 C5 SLES 1 -22.0913 -17.6343 -7.48837 CTL2 714 718 719 720 -0.18
720718 H51 SLES 1 -23.0905 -17.3235 -7.86587 HAL2 717 0 0 0 0.09
721719 H52 SLES 1 -22.2116 -17.9602 -6.42993 HAL2 717 0 0 0 0.09
722720 C6 SLES 1 -21.1205 -16.3947 -7.53545 CTL2 717 721 722 723 -0.18
723721 H61 SLES 1 -21.1875 -15.9193 -8.53976 HAL2 720 0 0 0 0.09
724722 H62 SLES 1 -21.4525 -15.6459 -6.77874 HAL2 720 0 0 0 0.09
725723 C7 SLES 1 -19.6338 -16.7789 -7.25194 CTL2 720 724 725 726 -0.18
726724 H71 SLES 1 -19.1792 -17.1817 -8.18404 HAL2 723 0 0 0 0.09
727725 H72 SLES 1 -19.6059 -17.5814 -6.48151 HAL2 723 0 0 0 0.09
728726 C8 SLES 1 -18.7903 -15.5767 -6.7594 CTL2 723 727 728 729 -0.18
729727 H81 SLES 1 -18.9966 -14.6961 -7.4101 HAL2 726 0 0 0 0.09
730728 H82 SLES 1 -19.0984 -15.317 -5.72103 HAL2 726 0 0 0 0.09
731729 C9 SLES 1 -17.2698 -15.8739 -6.77696 CTL2 726 730 731 732 -0.18
732730 H91 SLES 1 -16.9681 -16.1622 -7.80952 HAL2 729 0 0 0 0.09
733731 H92 SLES 1 -17.0609 -16.7364 -6.10469 HAL2 729 0 0 0 0.09
734732 C10 SLES 1 -16.4206 -14.663 -6.32316 CTL2 729 733 734 735 -0.18
735733 H10 SLES 1 -16.6118 -13.8069 -7.0097 HAL2 732 0 0 0 0.09
736734 H10 SLES 1 -16.7369 -14.3602 -5.29932 HAL2 732 0 0 0 0.09
737735 C11 SLES 1 -14.9003 -14.974 -6.31256 CTL2 732 736 737 738 -0.18
738736 H11 SLES 1 -14.5875 -15.2697 -7.3401 HAL2 735 0 0 0 0.09
739737 H11 SLES 1 -14.7164 -15.8419 -5.63882 HAL2 735 0 0 0 0.09
740738 C12 SLES 1 -14.0222 -13.7842 -5.84582 CTL3 735 739 740 741 -0.27
741739 H12 SLES 1 -13.3031 -13.4979 -6.6447 HAL3 738 0 0 0 0.09
742740 H12 SLES 1 -13.4477 -14.0619 -4.93469 HAL3 738 0 0 0 0.09
743741 H12 SLES 1 -14.6579 -12.9034 -5.60903 HAL3 738 0 0 0 0.09
744742 NA SLES 1 -40.0515 10.811 -15.2015 NA 0 0 0 0 1
745743 S SLES 1 -37.3206 12.357 -17.0731 SL 744 745 746 747 1.33
746744 OS1 SLES 1 -37.1137 11.401 -15.7127 OSL 743 748 0 0 -0.28
747745 OS2 SLES 1 -38.0313 11.5447 -18.0388 O2L 743 0 0 0 -0.65
748746 OS3 SLES 1 -38.1499 13.4701 -16.6608 O2L 743 0 0 0 -0.65
749747 OS4 SLES 1 -36.0836 12.8511 -17.6562 O2L 743 0 0 0 -0.65
750748 C2 SLES 1 -35.6687 11.1002 -15.5081 CC32A 744 749 750 751 -0.11
751749 H2A SLES 1 -35.2272 10.6273 -16.4293 HCA2 748 0 0 0 0.09
752750 H2B SLES 1 -35.129 12.0654 -15.2997 HCA2 748 0 0 0 0.09
753751 C1 SLES 1 -35.5052 10.1088 -14.2607 CC32A 748 752 753 754 -0.01
754752 H1B SLES 1 -36.1109 9.18814 -14.4262 HCA2 751 0 0 0 0.09
755753 H1A SLES 1 -35.8593 10.609 -13.3293 HCA2 751 0 0 0 0.09
756754 O1 SLES 1 -34.1756 9.57524 -13.9068 OC30A 751 755 0 0 -0.34
757755 C2 SLES 1 -33.0346 10.2775 -14.4432 CC32A 754 756 757 758 -0.01
758756 H2A SLES 1 -33.1984 10.1737 -15.5337 HCA2 755 0 0 0 0.09
759757 H2B SLES 1 -33.2411 11.3309 -14.1481 HCA2 755 0 0 0 0.09
760758 C1 SLES 1 -31.5538 9.91834 -14.1033 CC32A 755 759 760 761 -0.01
761759 H1B SLES 1 -31.167 9.18323 -14.8423 HCA2 758 0 0 0 0.09
762760 H1A SLES 1 -30.9334 10.8353 -14.1565 HCA2 758 0 0 0 0.09
763761 O1 SLES 1 -31.1521 9.26089 -12.8586 OC30A 758 762 0 0 -0.34
764762 C1 SLES 1 -29.7966 9.59672 -12.3856 CTL2 761 763 764 765 -0.18
765763 H11 SLES 1 -29.2944 10.1489 -13.2005 HAL2 762 0 0 0 0.09
766764 H12 SLES 1 -30.0233 10.3056 -11.5626 HAL2 762 0 0 0 0.09
767765 C2 SLES 1 -28.8462 8.45009 -11.8581 CTL2 762 766 767 768 -0.18
768766 H21 SLES 1 -29.3644 7.47055 -11.9619 HAL2 765 0 0 0 0.09
769767 H22 SLES 1 -28.6434 8.6173 -10.7776 HAL2 765 0 0 0 0.09
770768 C3 SLES 1 -27.4521 8.3923 -12.6528 CTL2 765 769 770 771 -0.18
771769 H31 SLES 1 -27.4762 7.5357 -13.3627 HAL2 768 0 0 0 0.09
772770 H32 SLES 1 -27.3352 9.32155 -13.2453 HAL2 768 0 0 0 0.09
773771 C4 SLES 1 -26.1991 8.23155 -11.6955 CTL2 768 772 773 774 -0.18
774772 H41 SLES 1 -25.8615 7.17442 -11.7195 HAL2 771 0 0 0 0.09
775773 H42 SLES 1 -26.503 8.47023 -10.6535 HAL2 771 0 0 0 0.09
776774 C5 SLES 1 -24.9836 9.17766 -12.1104 CTL2 771 775 776 777 -0.18
777775 H51 SLES 1 -25.1279 9.51475 -13.1606 HAL2 774 0 0 0 0.09
778776 H52 SLES 1 -24.9875 10.0804 -11.4577 HAL2 774 0 0 0 0.09
779777 C6 SLES 1 -23.5834 8.46575 -11.9916 CTL2 774 778 779 780 -0.18
780778 H61 SLES 1 -23.486 7.71796 -12.8103 HAL2 777 0 0 0 0.09
781779 H62 SLES 1 -22.7784 9.22593 -12.1236 HAL2 777 0 0 0 0.09
782780 C7 SLES 1 -23.384 7.7475 -10.6195 CTL2 777 781 782 783 -0.18
783781 H71 SLES 1 -23.894 6.75918 -10.6499 HAL2 780 0 0 0 0.09
784782 H72 SLES 1 -23.8601 8.3552 -9.81798 HAL2 780 0 0 0 0.09
785783 C8 SLES 1 -21.8903 7.5324 -10.27 CTL2 780 784 785 786 -0.18
786784 H81 SLES 1 -21.362 7.12735 -11.1634 HAL2 783 0 0 0 0.09
787785 H82 SLES 1 -21.4313 8.51459 -10.0147 HAL2 783 0 0 0 0.09
788786 C9 SLES 1 -21.695 6.55794 -9.08149 CTL2 783 787 788 789 -0.18
789787 H91 SLES 1 -22.1801 5.5856 -9.32568 HAL2 786 0 0 0 0.09
790788 H92 SLES 1 -22.1996 6.97708 -8.18195 HAL2 786 0 0 0 0.09
791789 C10 SLES 1 -20.2037 6.30912 -8.75357 CTL2 786 790 791 792 -0.18
792790 H10 SLES 1 -19.7039 5.868 -9.64593 HAL2 789 0 0 0 0.09
793791 H10 SLES 1 -19.7129 7.28354 -8.53089 HAL2 789 0 0 0 0.09
794792 C11 SLES 1 -20.0123 5.35697 -7.54331 CTL2 789 793 794 795 -0.18
795793 H11 SLES 1 -20.4989 4.38167 -7.77366 HAL2 792 0 0 0 0.09
796794 H11 SLES 1 -20.529 5.79351 -6.65823 HAL2 792 0 0 0 0.09
797795 C12 SLES 1 -18.5271 5.10051 -7.17869 CTL3 792 796 797 798 -0.27
798796 H12 SLES 1 -18.2943 4.01493 -7.24687 HAL3 795 0 0 0 0.09
799797 H12 SLES 1 -18.3191 5.44311 -6.14104 HAL3 795 0 0 0 0.09
800798 H12 SLES 1 -17.857 5.65094 -7.87453 HAL3 795 0 0 0 0.09
801799 NA SLES 1 -7.21407 38.9448 -19.5791 NA 0 0 0 0 1
802800 S SLES 1 -7.75447 36.0852 -21.7885 SL 801 802 803 804 1.33
803801 OS1 SLES 1 -7.20034 35.9716 -20.2113 OSL 800 805 0 0 -0.28
804802 OS2 SLES 1 -9.03273 36.763 -21.7243 O2L 800 0 0 0 -0.65
805803 OS3 SLES 1 -6.7953 36.9091 -22.494 O2L 800 0 0 0 -0.65
806804 OS4 SLES 1 -7.90442 34.8084 -22.468 O2L 800 0 0 0 -0.65
807805 C2 SLES 1 -7.16735 34.5465 -19.7772 CC32A 801 806 807 808 -0.11
808806 H2A SLES 1 -8.17828 34.0685 -19.9065 HCA2 805 0 0 0 0.09
809807 H2B SLES 1 -6.42016 33.9964 -20.4139 HCA2 805 0 0 0 0.09
810808 C1 SLES 1 -6.72685 34.4712 -18.239 CC32A 805 809 810 811 -0.01
811809 H1B SLES 1 -7.41522 35.0884 -17.6169 HCA2 808 0 0 0 0.09
812810 H1A SLES 1 -5.68913 34.8618 -18.1218 HCA2 808 0 0 0 0.09
813811 O1 SLES 1 -6.71154 33.1744 -17.5347 OC30A 808 812 0 0 -0.34
814812 C2 SLES 1 -6.70508 31.9912 -18.3609 CC32A 811 813 814 815 -0.01
815813 H2A SLES 1 -7.65612 32.1002 -18.9182 HCA2 812 0 0 0 0.09
816814 H2B SLES 1 -5.85775 32.1885 -19.0555 HCA2 812 0 0 0 0.09
817815 C1 SLES 1 -6.59517 30.5388 -17.7991 CC32A 812 816 817 818 -0.01
818816 H1B SLES 1 -7.61239 30.1309 -17.6121 HCA2 815 0 0 0 0.09
819817 H1A SLES 1 -6.08622 29.8956 -18.5446 HCA2 815 0 0 0 0.09
820818 O1 SLES 1 -5.95543 30.2178 -16.5222 OC30A 815 819 0 0 -0.34
821819 C1 SLES 1 -5.33617 28.8814 -16.4537 CTL2 818 820 821 822 -0.18
822820 H11 SLES 1 -5.66193 28.3249 -17.3511 HAL2 819 0 0 0 0.09
823821 H12 SLES 1 -4.26129 29.1344 -16.5627 HAL2 819 0 0 0 0.09
824822 C2 SLES 1 -5.54798 27.9865 -15.169 CTL2 819 823 824 825 -0.18
825823 H21 SLES 1 -6.21798 28.5209 -14.4589 HAL2 822 0 0 0 0.09
826824 H22 SLES 1 -4.56699 27.8365 -14.6673 HAL2 822 0 0 0 0.09
827825 C3 SLES 1 -6.1867 26.5545 -15.5153 CTL2 822 826 827 828 -0.18
828826 H31 SLES 1 -7.26303 26.5611 -15.2329 HAL2 825 0 0 0 0.09
829827 H32 SLES 1 -6.12327 26.3855 -16.6088 HAL2 825 0 0 0 0.09
830828 C4 SLES 1 -5.46633 25.3572 -14.7672 CTL2 825 829 830 831 -0.18
831829 H41 SLES 1 -6.09185 25.0431 -13.9057 HAL2 828 0 0 0 0.09
832830 H42 SLES 1 -4.48971 25.7094 -14.3707 HAL2 828 0 0 0 0.09
833831 C5 SLES 1 -5.21692 24.1003 -15.7173 CTL2 828 832 833 834 -0.18
834832 H51 SLES 1 -5.87786 24.1818 -16.6083 HAL2 831 0 0 0 0.09
835833 H52 SLES 1 -4.161 24.1175 -16.0718 HAL2 831 0 0 0 0.09
836834 C6 SLES 1 -5.49442 22.7249 -15.0011 CTL2 831 835 836 837 -0.18
837835 H61 SLES 1 -6.59227 22.6021 -14.8644 HAL2 834 0 0 0 0.09
838836 H62 SLES 1 -5.1355 21.8968 -15.656 HAL2 834 0 0 0 0.09
839837 C7 SLES 1 -4.79247 22.6139 -13.6107 CTL2 834 838 839 840 -0.18
840838 H71 SLES 1 -5.40769 23.1442 -12.8504 HAL2 837 0 0 0 0.09
841839 H72 SLES 1 -3.80125 23.1171 -13.6623 HAL2 837 0 0 0 0.09
842840 C8 SLES 1 -4.59051 21.1458 -13.1597 CTL2 837 841 842 843 -0.18
843841 H81 SLES 1 -5.53682 20.581 -13.3237 HAL2 840 0 0 0 0.09
844842 H82 SLES 1 -3.79762 20.6783 -13.7869 HAL2 840 0 0 0 0.09
845843 C9 SLES 1 -4.18703 21.0352 -11.668 CTL2 840 844 845 846 -0.18
846844 H91 SLES 1 -4.96588 21.5291 -11.0436 HAL2 843 0 0 0 0.09
847845 H92 SLES 1 -3.22684 21.5764 -11.5107 HAL2 843 0 0 0 0.09
848846 C10 SLES 1 -4.02228 19.5692 -11.2021 CTL2 843 847 848 849 -0.18
849847 H10 SLES 1 -4.98958 19.0337 -11.3376 HAL2 846 0 0 0 0.09
850848 H10 SLES 1 -3.25953 19.0684 -11.8404 HAL2 846 0 0 0 0.09
851849 C11 SLES 1 -3.58828 19.4631 -9.7161 CTL2 846 850 851 852 -0.18
852850 H11 SLES 1 -4.35765 19.9593 -9.08136 HAL2 849 0 0 0 0.09
853851 H11 SLES 1 -2.63004 20.0151 -9.58199 HAL2 849 0 0 0 0.09
854852 C12 SLES 1 -3.39834 18.0052 -9.22307 CTL3 849 853 854 855 -0.27
855853 H12 SLES 1 -4.07933 17.7941 -8.36922 HAL3 852 0 0 0 0.09
856854 H12 SLES 1 -2.34984 17.8439 -8.88845 HAL3 852 0 0 0 0.09
857855 H12 SLES 1 -3.62346 17.2873 -10.0416 HAL3 852 0 0 0 0.09
858856 NA SLES 1 29.5652 20.0299 -26.015 NA 0 0 0 0 1
859857 S SLES 1 26.4572 21.912 -25.6299 SL 858 859 860 861 1.33
860858 OS1 SLES 1 26.733 20.3952 -24.9736 OSL 857 862 0 0 -0.28
861859 OS2 SLES 1 27.4934 22.7779 -25.1064 O2L 857 0 0 0 -0.65
862860 OS3 SLES 1 26.6146 21.766 -27.0618 O2L 857 0 0 0 -0.65
863861 OS4 SLES 1 25.148 22.4693 -25.3304 O2L 857 0 0 0 -0.65
864862 C2 SLES 1 25.6272 20.0255 -24.0457 CC32A 858 863 864 865 -0.11
865863 H2A SLES 1 25.4948 20.8128 -23.2521 HCA2 862 0 0 0 0.09
866864 H2B SLES 1 24.675 19.9432 -24.6397 HCA2 862 0 0 0 0.09
867865 C1 SLES 1 25.9601 18.617 -23.3593 CC32A 862 866 867 868 -0.01
868866 H1B SLES 1 26.9466 18.6702 -22.8438 HCA2 865 0 0 0 0.09
869867 H1A SLES 1 26.0028 17.8174 -24.1351 HCA2 865 0 0 0 0.09
870868 O1 SLES 1 25.0679 18.07 -22.3187 OC30A 865 869 0 0 -0.34
871869 C2 SLES 1 23.7375 18.625 -22.2522 CC32A 868 870 871 872 -0.01
872870 H2A SLES 1 23.9484 19.6911 -22.038 HCA2 869 0 0 0 0.09
873871 H2B SLES 1 23.3866 18.5333 -23.3047 HCA2 869 0 0 0 0.09
874872 C1 SLES 1 22.6277 18.1095 -21.2827 CC32A 869 873 874 875 -0.01
875873 H1B SLES 1 22.6705 18.6772 -20.3277 HCA2 872 0 0 0 0.09
876874 H1A SLES 1 21.6337 18.2693 -21.7464 HCA2 872 0 0 0 0.09
877875 O1 SLES 1 22.5875 16.7419 -20.7623 OC30A 872 876 0 0 -0.34
878876 C1 SLES 1 21.2377 16.2254 -20.4702 CTL2 875 877 878 879 -0.18
879877 H11 SLES 1 20.5401 17.0798 -20.5378 HAL2 876 0 0 0 0.09
880878 H12 SLES 1 21.0678 15.5578 -21.3401 HAL2 876 0 0 0 0.09
881879 C2 SLES 1 20.9773 15.4332 -19.1283 CTL2 876 880 881 882 -0.18
882880 H21 SLES 1 21.9164 15.4086 -18.5314 HAL2 879 0 0 0 0.09
883881 H22 SLES 1 20.701 14.3848 -19.3753 HAL2 879 0 0 0 0.09
884882 C3 SLES 1 19.8103 16.0905 -18.2425 CTL2 879 883 884 885 -0.18
885883 H31 SLES 1 20.2694 16.642 -17.392 HAL2 882 0 0 0 0.09
886884 H32 SLES 1 19.2551 16.8226 -18.8622 HAL2 882 0 0 0 0.09
887885 C4 SLES 1 18.7893 15.0215 -17.6707 CTL2 882 886 887 888 -0.18
888886 H41 SLES 1 19.024 14.8359 -16.6018 HAL2 885 0 0 0 0.09
889887 H42 SLES 1 18.9172 14.0642 -18.2205 HAL2 885 0 0 0 0.09
890888 C5 SLES 1 17.2707 15.4931 -17.7977 CTL2 885 889 890 891 -0.18
891889 H51 SLES 1 17.2444 16.5939 -17.9561 HAL2 888 0 0 0 0.09
892890 H52 SLES 1 16.8137 15.008 -18.6903 HAL2 888 0 0 0 0.09
893891 C6 SLES 1 16.4101 15.1405 -16.5263 CTL2 888 892 893 894 -0.18
894892 H61 SLES 1 16.7114 15.8078 -15.6878 HAL2 891 0 0 0 0.09
895893 H62 SLES 1 15.3355 15.3357 -16.7509 HAL2 891 0 0 0 0.09
896894 C7 SLES 1 16.5736 13.6537 -16.0779 CTL2 891 895 896 897 -0.18
897895 H71 SLES 1 17.5088 13.5548 -15.4834 HAL2 894 0 0 0 0.09
898896 H72 SLES 1 16.6706 13.01 -16.9805 HAL2 894 0 0 0 0.09
899897 C8 SLES 1 15.3807 13.1526 -15.2263 CTL2 894 898 899 900 -0.18
900898 H81 SLES 1 15.1388 13.9171 -14.4528 HAL2 897 0 0 0 0.09
901899 H82 SLES 1 14.4891 13.0337 -15.8833 HAL2 897 0 0 0 0.09
902900 C9 SLES 1 15.6784 11.8022 -14.5275 CTL2 897 901 902 903 -0.18
903901 H91 SLES 1 16.5874 11.914 -13.8938 HAL2 900 0 0 0 0.09
904902 H92 SLES 1 15.8926 11.0321 -15.3025 HAL2 900 0 0 0 0.09
905903 C10 SLES 1 14.5047 11.3166 -13.6444 CTL2 900 904 905 906 -0.18
906904 H10 SLES 1 14.3054 12.0763 -12.8544 HAL2 903 0 0 0 0.09
907905 H10 SLES 1 13.5899 11.2259 -14.2729 HAL2 903 0 0 0 0.09
908906 C11 SLES 1 14.7943 9.94913 -12.9705 CTL2 903 907 908 909 -0.18
909907 H11 SLES 1 15.7059 10.0469 -12.3377 HAL2 906 0 0 0 0.09
910908 H11 SLES 1 15.0105 9.19719 -13.7635 HAL2 906 0 0 0 0.09
911909 C12 SLES 1 13.629 9.42668 -12.0908 CTL3 906 910 911 912 -0.27
912910 H12 SLES 1 13.9695 9.28797 -11.041 HAL3 909 0 0 0 0.09
913911 H12 SLES 1 13.2616 8.45006 -12.4762 HAL3 909 0 0 0 0.09
914912 H12 SLES 1 12.7849 10.1502 -12.0968 HAL3 909 0 0 0 0.09
915913 NA SLES 1 25.632 -15.8781 -32.295 NA 0 0 0 0 1
916914 S SLES 1 27.4889 -14.9565 -29.2861 SL 915 916 917 918 1.33
917915 OS1 SLES 1 25.8414 -14.7284 -29.4889 OSL 914 919 0 0 -0.28
918916 OS2 SLES 1 27.7296 -16.3737 -29.4623 O2L 914 0 0 0 -0.65
919917 OS3 SLES 1 28.1323 -14.2121 -30.3484 O2L 914 0 0 0 -0.65
920918 OS4 SLES 1 28.003 -14.5233 -27.9968 O2L 914 0 0 0 -0.65
921919 C2 SLES 1 25.2173 -14.3024 -28.2046 CC32A 915 920 921 922 -0.11
922920 H2A SLES 1 25.4451 -15.0426 -27.3877 HCA2 919 0 0 0 0.09
923921 H2B SLES 1 25.6409 -13.3003 -27.9168 HCA2 919 0 0 0 0.09
924922 C1 SLES 1 23.6319 -14.1837 -28.3995 CC32A 919 923 924 925 -0.01
925923 H1B SLES 1 23.222 -15.1515 -28.7699 HCA2 922 0 0 0 0.09
926924 H1A SLES 1 23.3995 -13.3868 -29.1439 HCA2 922 0 0 0 0.09
927925 O1 SLES 1 22.7643 -13.8722 -27.247 OC30A 922 926 0 0 -0.34
928926 C2 SLES 1 23.4088 -13.2974 -26.0908 CC32A 925 927 928 929 -0.01
929927 H2A SLES 1 24.1248 -14.0951 -25.812 HCA2 926 0 0 0 0.09
930928 H2B SLES 1 23.9744 -12.4453 -26.5305 HCA2 926 0 0 0 0.09
931929 C1 SLES 1 22.6435 -12.8173 -24.8175 CC32A 926 930 931 932 -0.01
932930 H1B SLES 1 22.5729 -13.6512 -24.0856 HCA2 929 0 0 0 0.09
933931 H1A SLES 1 23.2 -11.9805 -24.3499 HCA2 929 0 0 0 0.09
934932 O1 SLES 1 21.2469 -12.3793 -24.8372 OC30A 929 933 0 0 -0.34
935933 C1 SLES 1 20.8954 -11.3708 -23.8206 CTL2 932 934 935 936 -0.18
936934 H11 SLES 1 21.7498 -11.2994 -23.1233 HAL2 933 0 0 0 0.09
937935 H12 SLES 1 20.8592 -10.4472 -24.4346 HAL2 933 0 0 0 0.09
938936 C2 SLES 1 19.5533 -11.5219 -23.0008 CTL2 933 937 938 939 -0.18
939937 H21 SLES 1 19.0431 -12.4625 -23.3069 HAL2 936 0 0 0 0.09
940938 H22 SLES 1 18.8809 -10.6715 -23.2484 HAL2 936 0 0 0 0.09
941939 C3 SLES 1 19.8014 -11.5525 -21.4146 CTL2 936 940 941 942 -0.18
942940 H31 SLES 1 19.704 -12.6006 -21.0539 HAL2 939 0 0 0 0.09
943941 H32 SLES 1 20.836 -11.2154 -21.2042 HAL2 939 0 0 0 0.09
944942 C4 SLES 1 18.7883 -10.6359 -20.611 CTL2 939 943 944 945 -0.18
945943 H41 SLES 1 18.0071 -11.2784 -20.1538 HAL2 942 0 0 0 0.09
946944 H42 SLES 1 18.288 -9.93866 -21.3171 HAL2 942 0 0 0 0.09
947945 C5 SLES 1 19.5036 -9.78782 -19.4648 CTL2 942 946 947 948 -0.18
948946 H51 SLES 1 20.4942 -10.2421 -19.2414 HAL2 945 0 0 0 0.09
949947 H52 SLES 1 19.6781 -8.7519 -19.8354 HAL2 945 0 0 0 0.09
950948 C6 SLES 1 18.6621 -9.72102 -18.1349 CTL2 945 949 950 951 -0.18
951949 H61 SLES 1 18.6929 -10.7155 -17.6357 HAL2 948 0 0 0 0.09
952950 H62 SLES 1 19.1295 -8.97764 -17.4476 HAL2 948 0 0 0 0.09
953951 C7 SLES 1 17.173 -9.32016 -18.3802 CTL2 948 952 953 954 -0.18
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955953 H72 SLES 1 17.1285 -8.56997 -19.2009 HAL2 951 0 0 0 0.09
956954 C8 SLES 1 16.4987 -8.72776 -17.1177 CTL2 951 955 956 957 -0.18
957955 H81 SLES 1 16.7378 -9.37213 -16.2408 HAL2 954 0 0 0 0.09
958956 H82 SLES 1 16.9167 -7.71372 -16.9238 HAL2 954 0 0 0 0.09
959957 C9 SLES 1 14.9599 -8.62175 -17.2633 CTL2 954 958 959 960 -0.18
960958 H91 SLES 1 14.5459 -9.63125 -17.4865 HAL2 957 0 0 0 0.09
961959 H92 SLES 1 14.7218 -7.95522 -18.1227 HAL2 957 0 0 0 0.09
962960 C10 SLES 1 14.2776 -8.06722 -15.9904 CTL2 957 961 962 963 -0.18
963961 H10 SLES 1 14.4963 -8.7466 -15.1352 HAL2 960 0 0 0 0.09
964962 H10 SLES 1 14.7068 -7.06731 -15.7539 HAL2 960 0 0 0 0.09
965963 C11 SLES 1 12.7399 -7.93352 -16.1507 CTL2 960 964 965 966 -0.18
966964 H11 SLES 1 12.3145 -8.93724 -16.3803 HAL2 963 0 0 0 0.09
967965 H11 SLES 1 12.5262 -7.26781 -17.0179 HAL2 963 0 0 0 0.09
968966 C12 SLES 1 12.0279 -7.36414 -14.8963 CTL3 963 967 968 969 -0.27
969967 H12 SLES 1 11.2774 -8.091 -14.5146 HAL3 966 0 0 0 0.09
970968 H12 SLES 1 11.5061 -6.41402 -15.1459 HAL3 966 0 0 0 0.09
971969 H12 SLES 1 12.7666 -7.1615 -14.0904 HAL3 966 0 0 0 0.09
972970 NA SLES 1 -4.14759 -25.2172 -36.0413 NA 0 0 0 0 1
973971 S SLES 1 -6.74059 -25.821 -33.5389 SL 972 973 974 975 1.33
974972 OS1 SLES 1 -5.45521 -24.7658 -33.3346 OSL 971 976 0 0 -0.28
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976974 OS3 SLES 1 -6.15751 -27.1251 -33.775 O2L 971 0 0 0 -0.65
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978976 C2 SLES 1 -5.63941 -23.962 -32.0934 CC32A 972 977 978 979 -0.11
979977 H2A SLES 1 -6.629 -23.4258 -32.1108 HCA2 976 0 0 0 0.09
980978 H2B SLES 1 -5.61812 -24.6589 -31.2102 HCA2 976 0 0 0 0.09
981979 C1 SLES 1 -4.44967 -22.8966 -31.9707 CC32A 976 980 981 982 -0.01
982980 H1B SLES 1 -4.4134 -22.2617 -32.8858 HCA2 979 0 0 0 0.09
983981 H1A SLES 1 -3.47488 -23.4269 -31.8624 HCA2 979 0 0 0 0.09
984982 O1 SLES 1 -4.45104 -21.9063 -30.8764 OC30A 979 983 0 0 -0.34
985983 C2 SLES 1 -5.30013 -22.195 -29.7458 CC32A 982 984 985 986 -0.01
986984 H2A SLES 1 -6.30134 -22.2279 -30.2184 HCA2 983 0 0 0 0.09
987985 H2B SLES 1 -4.99641 -23.2316 -29.4764 HCA2 983 0 0 0 0.09
988986 C1 SLES 1 -5.36188 -21.3152 -28.4576 CC32A 983 987 988 989 -0.01
989987 H1B SLES 1 -6.15235 -20.5414 -28.5693 HCA2 986 0 0 0 0.09
990988 H1A SLES 1 -5.6125 -21.9559 -27.5885 HCA2 986 0 0 0 0.09
991989 O1 SLES 1 -4.25078 -20.4776 -28.0028 OC30A 986 990 0 0 -0.34
992990 C1 SLES 1 -4.1743 -20.2819 -26.5434 CTL2 989 991 992 993 -0.18
993991 H11 SLES 1 -5.1132 -20.6741 -26.1123 HAL2 990 0 0 0 0.09
994992 H12 SLES 1 -3.34542 -20.9693 -26.2754 HAL2 990 0 0 0 0.09
995993 C2 SLES 1 -3.88491 -18.8417 -25.9619 CTL2 990 994 995 996 -0.18
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10091007 H62 SLES 1 -5.81026 -17.444 -20.32 HAL2 1005 0 0 0 0.09
10101008 C7 SLES 1 -4.14858 -16.1782 -20.9921 CTL2 1005 1009 1010 1011 -0.18
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10121010 H72 SLES 1 -3.2694 -16.8603 -20.9892 HAL2 1008 0 0 0 0.09
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10141012 H81 SLES 1 -5.19825 -14.9222 -19.5463 HAL2 1011 0 0 0 0.09
10151013 H82 SLES 1 -4.12187 -16.1657 -18.8088 HAL2 1011 0 0 0 0.09
10161014 C9 SLES 1 -3.08569 -14.3707 -19.4966 CTL2 1011 1015 1016 1017 -0.18
10171015 H91 SLES 1 -3.15595 -13.6502 -20.3429 HAL2 1014 0 0 0 0.09
10181016 H92 SLES 1 -2.098 -14.8804 -19.5606 HAL2 1014 0 0 0 0.09
10191017 C10 SLES 1 -3.16557 -13.5909 -18.1628 CTL2 1014 1018 1019 1020 -0.18
10201018 H10 SLES 1 -4.14432 -13.0619 -18.1089 HAL2 1017 0 0 0 0.09
10211019 H10 SLES 1 -3.11766 -14.3127 -17.3161 HAL2 1017 0 0 0 0.09
10221020 C11 SLES 1 -2.02053 -12.5547 -18.0107 CTL2 1017 1021 1022 1023 -0.18
10231021 H11 SLES 1 -2.07694 -11.8312 -18.8559 HAL2 1020 0 0 0 0.09
10241022 H11 SLES 1 -1.04407 -13.086 -18.0832 HAL2 1020 0 0 0 0.09
10251023 C12 SLES 1 -2.0632 -11.7676 -16.6754 CTL3 1020 1024 1025 1026 -0.27
10261024 H12 SLES 1 -2.15467 -10.6767 -16.8725 HAL3 1023 0 0 0 0.09
10271025 H12 SLES 1 -1.13301 -11.9455 -16.0919 HAL3 1023 0 0 0 0.09
10281026 H12 SLES 1 -2.93292 -12.0911 -16.0629 HAL3 1023 0 0 0 0.09
10291027 NA SLES 1 -22.2581 1.4416 -38.139 NA 0 0 0 0 1
10301028 S SLES 1 -19.3728 3.68182 -38.0546 SL 1029 1030 1031 1032 1.33
10311029 OS1 SLES 1 -19.8833 2.74652 -36.7615 OSL 1028 1033 0 0 -0.28
10321030 OS2 SLES 1 -19.1099 2.76411 -39.1437 O2L 1028 0 0 0 -0.65
10331031 OS3 SLES 1 -20.4869 4.54222 -38.3939 O2L 1028 0 0 0 -0.65
10341032 OS4 SLES 1 -18.1906 4.4853 -37.7876 O2L 1028 0 0 0 -0.65
10351033 C2 SLES 1 -18.88 2.7959 -35.6609 CC32A 1029 1034 1035 1036 -0.11
10361034 H2A SLES 1 -17.865 2.48413 -36.0345 HCA2 1033 0 0 0 0.09
10371035 H2B SLES 1 -18.8192 3.85308 -35.2802 HCA2 1033 0 0 0 0.09
10381036 C1 SLES 1 -19.3431 1.82061 -34.4776 CC32A 1033 1037 1038 1039 -0.01
10391037 H1B SLES 1 -19.4896 0.788801 -34.8722 HCA2 1036 0 0 0 0.09
10401038 H1A SLES 1 -20.3058 2.17967 -34.0446 HCA2 1036 0 0 0 0.09
10411039 O1 SLES 1 -18.4708 1.61 -33.306 OC30A 1036 1040 0 0 -0.34
10421040 C2 SLES 1 -17.4339 2.58997 -33.0888 CC32A 1039 1041 1042 1043 -0.01
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10441042 H2B SLES 1 -17.9995 3.54835 -33.1203 HCA2 1040 0 0 0 0.09
10451043 C1 SLES 1 -16.478 2.58558 -31.8545 CC32A 1040 1044 1045 1046 -0.01
10461044 H1B SLES 1 -15.5637 1.99854 -32.0902 HCA2 1043 0 0 0 0.09
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10481046 O1 SLES 1 -16.8341 1.99185 -30.5648 OC30A 1043 1047 0 0 -0.34
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10511049 H12 SLES 1 -17.0478 3.2218 -28.9878 HAL2 1047 0 0 0 0.09
10521050 C2 SLES 1 -15.5925 1.72084 -28.2495 CTL2 1047 1051 1052 1053 -0.18
10531051 H21 SLES 1 -15.701 0.650423 -28.5346 HAL2 1050 0 0 0 0.09
10541052 H22 SLES 1 -16.167 1.88538 -27.3118 HAL2 1050 0 0 0 0.09
10551053 C3 SLES 1 -14.0414 2.03652 -27.9792 CTL2 1050 1054 1055 1056 -0.18
10561054 H31 SLES 1 -13.4239 1.23102 -28.4354 HAL2 1053 0 0 0 0.09
10571055 H32 SLES 1 -13.7752 2.99112 -28.4752 HAL2 1053 0 0 0 0.09
10581056 C4 SLES 1 -13.6901 2.14265 -26.4372 CTL2 1053 1057 1058 1059 -0.18
10591057 H41 SLES 1 -13.1994 1.20073 -26.1145 HAL2 1056 0 0 0 0.09
10601058 H42 SLES 1 -14.6303 2.25552 -25.8556 HAL2 1056 0 0 0 0.09
10611059 C5 SLES 1 -12.7275 3.37182 -26.1096 CTL2 1056 1060 1061 1062 -0.18
10621060 H51 SLES 1 -12.2365 3.70894 -27.0492 HAL2 1059 0 0 0 0.09
10631061 H52 SLES 1 -13.339 4.21774 -25.7206 HAL2 1059 0 0 0 0.09
10641062 C6 SLES 1 -11.6151 3.0155 -25.0528 CTL2 1059 1063 1064 1065 -0.18
10651063 H61 SLES 1 -10.8614 2.34958 -25.5298 HAL2 1062 0 0 0 0.09
10661064 H62 SLES 1 -11.097 3.9529 -24.7424 HAL2 1062 0 0 0 0.09
10671065 C7 SLES 1 -12.1893 2.30836 -23.7845 CTL2 1062 1066 1067 1068 -0.18
10681066 H71 SLES 1 -12.3366 1.22826 -24.0068 HAL2 1065 0 0 0 0.09
10691067 H72 SLES 1 -13.1823 2.74761 -23.5411 HAL2 1065 0 0 0 0.09
10701068 C8 SLES 1 -11.2606 2.44631 -22.5524 CTL2 1065 1069 1070 1071 -0.18
10711069 H81 SLES 1 -10.2134 2.2201 -22.8585 HAL2 1068 0 0 0 0.09
10721070 H82 SLES 1 -11.293 3.49844 -22.1883 HAL2 1068 0 0 0 0.09
10731071 C9 SLES 1 -11.6662 1.49774 -21.3965 CTL2 1068 1072 1073 1074 -0.18
10741072 H91 SLES 1 -11.6622 0.448382 -21.7696 HAL2 1071 0 0 0 0.09
10751073 H92 SLES 1 -12.7027 1.74307 -21.0725 HAL2 1071 0 0 0 0.09
10761074 C10 SLES 1 -10.7183 1.60334 -20.1784 CTL2 1071 1075 1076 1077 -0.18
10771075 H10 SLES 1 -9.68524 1.33524 -20.4971 HAL2 1074 0 0 0 0.09
10781076 H10 SLES 1 -10.7047 2.65705 -19.8185 HAL2 1074 0 0 0 0.09
10791077 C11 SLES 1 -11.1454 0.674528 -19.0109 CTL2 1074 1078 1079 1080 -0.18
10801078 H11 SLES 1 -11.1508 -0.378686 -19.374 HAL2 1077 0 0 0 0.09
10811079 H11 SLES 1 -12.1853 0.93443 -18.7078 HAL2 1077 0 0 0 0.09
10821080 C12 SLES 1 -10.2238 0.76967 -17.7674 CTL3 1077 1081 1082 1083 -0.27
10831081 H12 SLES 1 -9.77655 -0.223309 -17.541 HAL3 1080 0 0 0 0.09
10841082 H12 SLES 1 -10.8046 1.10732 -16.8809 HAL3 1080 0 0 0 0.09
10851083 H12 SLES 1 -9.40147 1.4954 -17.9497 HAL3 1080 0 0 0 0.09
10861084 NA SLES 1 8.80826 9.52799 -42.234 NA 0 0 0 0 1
10871085 S SLES 1 5.24522 9.63762 -41.4321 SL 1086 1087 1088 1089 1.33
10881086 OS1 SLES 1 6.44496 9.18608 -40.3531 OSL 1085 1090 0 0 -0.28
10891087 OS2 SLES 1 5.57668 10.9762 -41.8746 O2L 1085 0 0 0 -0.65
10901088 OS3 SLES 1 5.3357 8.71496 -42.5443 O2L 1085 0 0 0 -0.65
10911089 OS4 SLES 1 3.89992 9.6172 -40.8805 O2L 1085 0 0 0 -0.65
10921090 C2 SLES 1 5.87991 9.04718 -38.9814 CC32A 1086 1091 1092 1093 -0.11
10931091 H2A SLES 1 5.36279 9.99633 -38.6669 HCA2 1090 0 0 0 0.09
10941092 H2B SLES 1 5.12982 8.20838 -38.9873 HCA2 1090 0 0 0 0.09
10951093 C1 SLES 1 7.06104 8.70943 -37.9534 CC32A 1090 1094 1095 1096 -0.01
10961094 H1B SLES 1 7.84915 9.49522 -38.0101 HCA2 1093 0 0 0 0.09
10971095 H1A SLES 1 7.51671 7.72449 -38.2091 HCA2 1093 0 0 0 0.09
10981096 O1 SLES 1 6.78209 8.61913 -36.5071 OC30A 1093 1097 0 0 -0.34
10991097 C2 SLES 1 5.40155 8.44215 -36.1258 CC32A 1096 1098 1099 1100 -0.01
11001098 H2A SLES 1 4.93472 9.35824 -36.5378 HCA2 1097 0 0 0 0.09
11011099 H2B SLES 1 5.09127 7.57137 -36.7461 HCA2 1097 0 0 0 0.09
11021100 C1 SLES 1 4.9259 8.23314 -34.6536 CC32A 1097 1101 1102 1103 -0.01
11031101 H1B SLES 1 4.69467 9.21721 -34.1908 HCA2 1100 0 0 0 0.09
11041102 H1A SLES 1 4.00622 7.61444 -34.6505 HCA2 1100 0 0 0 0.09
11051103 O1 SLES 1 5.77425 7.65589 -33.6096 OC30A 1100 1104 0 0 -0.34
11061104 C1 SLES 1 5.05234 6.91791 -32.5569 CTL2 1103 1105 1106 1107 -0.18
11071105 H11 SLES 1 3.97558 7.12582 -32.693 HAL2 1104 0 0 0 0.09
11081106 H12 SLES 1 5.25196 5.86719 -32.8526 HAL2 1104 0 0 0 0.09
11091107 C2 SLES 1 5.44616 7.1319 -31.0419 CTL2 1104 1108 1109 1110 -0.18
11101108 H21 SLES 1 6.25146 7.89765 -30.9792 HAL2 1107 0 0 0 0.09
11111109 H22 SLES 1 5.84803 6.17831 -30.6347 HAL2 1107 0 0 0 0.09
11121110 C3 SLES 1 4.20199 7.60513 -30.1438 CTL2 1107 1111 1112 1113 -0.18
11131111 H31 SLES 1 4.29928 8.69416 -29.9369 HAL2 1110 0 0 0 0.09
11141112 H32 SLES 1 3.26472 7.45001 -30.7145 HAL2 1110 0 0 0 0.09
11151113 C4 SLES 1 4.10031 6.82727 -28.7665 CTL2 1110 1114 1115 1116 -0.18
11161114 H41 SLES 1 4.48995 7.47822 -27.9562 HAL2 1113 0 0 0 0.09
11171115 H42 SLES 1 4.73864 5.91873 -28.8125 HAL2 1113 0 0 0 0.09
11181116 C5 SLES 1 2.60603 6.39339 -28.4149 CTL2 1113 1117 1118 1119 -0.18
11191117 H51 SLES 1 1.89935 6.99559 -29.0276 HAL2 1116 0 0 0 0.09
11201118 H52 SLES 1 2.46626 5.32189 -28.6856 HAL2 1116 0 0 0 0.09
11211119 C6 SLES 1 2.25295 6.58716 -26.892 CTL2 1116 1120 1121 1122 -0.18
11221120 H61 SLES 1 2.15425 7.67506 -26.678 HAL2 1119 0 0 0 0.09
11231121 H62 SLES 1 1.2686 6.10606 -26.6845 HAL2 1119 0 0 0 0.09
11241122 C7 SLES 1 3.32823 5.97611 -25.9388 CTL2 1119 1123 1124 1125 -0.18
11251123 H71 SLES 1 4.1756 6.69055 -25.8424 HAL2 1122 0 0 0 0.09
11261124 H72 SLES 1 3.72053 5.03638 -26.3875 HAL2 1122 0 0 0 0.09
11271125 C8 SLES 1 2.76828 5.66649 -24.528 CTL2 1122 1126 1127 1128 -0.18
11281126 H81 SLES 1 2.17707 6.54075 -24.1709 HAL2 1125 0 0 0 0.09
11291127 H82 SLES 1 2.08291 4.79087 -24.5927 HAL2 1125 0 0 0 0.09
11301128 C9 SLES 1 3.88728 5.3589 -23.5016 CTL2 1125 1129 1130 1131 -0.18
11311129 H91 SLES 1 4.58875 6.2229 -23.4593 HAL2 1128 0 0 0 0.09
11321130 H92 SLES 1 4.45995 4.46812 -23.8452 HAL2 1128 0 0 0 0.09
11331131 C10 SLES 1 3.3357 5.08745 -22.0819 CTL2 1128 1132 1133 1134 -0.18
11341132 H10 SLES 1 2.78247 5.98735 -21.7285 HAL2 1131 0 0 0 0.09
11351133 H10 SLES 1 2.61732 4.2378 -22.1272 HAL2 1131 0 0 0 0.09
11361134 C11 SLES 1 4.45665 4.74958 -21.0635 CTL2 1131 1135 1136 1137 -0.18
11371135 H11 SLES 1 5.16868 5.60512 -21.0167 HAL2 1134 0 0 0 0.09
11381136 H11 SLES 1 5.01828 3.86017 -21.4302 HAL2 1134 0 0 0 0.09
11391137 C12 SLES 1 3.93397 4.45579 -19.6334 CTL3 1134 1138 1139 1140 -0.27
11401138 H12 SLES 1 4.37658 5.17114 -18.9056 HAL3 1137 0 0 0 0.09
11411139 H12 SLES 1 4.20832 3.42246 -19.3263 HAL3 1137 0 0 0 0.09
11421140 H12 SLES 1 2.82705 4.55381 -19.5981 HAL3 1137 0 0 0 0.09
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