data_7170 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for Bacillus subtilis Hypothetical Protein yvyC: Northeast Structural Genomics Consortium target SR482 ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Eletsky Alexandre . . 2 Liu Gaohua . . 3 Atreya Hanudatta S. . 4 Sukumaran Dinesh . . 5 Wang Dongyan . . 6 Cunningham Kellie . . 7 Janjua Haleema . . 8 Ma Li-Chung . . 9 Xiao Rong . . 10 Liu Jinfeng . . 11 Baran Michael . . 12 Acton Thomas B. . 13 Rost Burkhard . . 14 Montelione Gaetano T. . 15 Szyperski Thomas . . stop_ _BMRB_accession_number 7170 _BMRB_flat_file_name bmr7170.str _Entry_type new _Submission_date 2006-06-15 _Accession_date 2006-06-15 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 spectral_peak_list 4 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 718 "13C chemical shifts" 510 "15N chemical shifts" 125 "peak list" ? stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Solution NMR Structure of Bacillus subtilis Protein yvyC ; _Citation_status "in preparation" _Citation_type journal _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Eletsky Alexandre . . 2 Liu Gaohua . . 3 Atreya Hanudatta S. . 4 Sukumaran Dinesh . . 5 Wang Dongyan . . 6 Cunningham Kellie . . 7 Janjua Haleema . . 8 Ma Li-Chung . . 9 Xiao Rong . . 10 Liu Jinfeng . . 11 Baran Michael . . 12 Acton Thomas B. . 13 Rost Burkhard . . 14 Montelione Gaetano T. . 15 Szyperski Thomas . . stop_ _Journal_abbreviation "Proteins: Struct. Funct. Genet." _Journal_volume ? _Journal_issue ? _Page_first ? _Page_last ? _Year ? save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name "sr482 monomer" _Abbreviation_common "sr482 monomer" loop_ _Mol_system_component_name _Mol_label "sr482 monomer" $sr482_protein stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state "not present" loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_relation_type _Database_entry_details PDB 2HC5 ? ? ? stop_ save_ ######################## # Monomeric polymers # ######################## save_sr482_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common sr482 _Mol_thiol_state "not present" ############################## # Polymer residue sequence # ############################## _Residue_count 117 _Mol_residue_sequence ; LNIERLTTLQPVWDRYDTQI HNQKDNDNEVPVHQVSYTNL AEMVGEMNKLLEPSQVHLKF ELHDKLNEYYVKVIEDSTNE VIREIPPKRWLDFYAAMTEF LGLFVDEKKLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 LEU 2 ASN 3 ILE 4 GLU 5 ARG 6 LEU 7 THR 8 THR 9 LEU 10 GLN 11 PRO 12 VAL 13 TRP 14 ASP 15 ARG 16 TYR 17 ASP 18 THR 19 GLN 20 ILE 21 HIS 22 ASN 23 GLN 24 LYS 25 ASP 26 ASN 27 ASP 28 ASN 29 GLU 30 VAL 31 PRO 32 VAL 33 HIS 34 GLN 35 VAL 36 SER 37 TYR 38 THR 39 ASN 40 LEU 41 ALA 42 GLU 43 MET 44 VAL 45 GLY 46 GLU 47 MET 48 ASN 49 LYS 50 LEU 51 LEU 52 GLU 53 PRO 54 SER 55 GLN 56 VAL 57 HIS 58 LEU 59 LYS 60 PHE 61 GLU 62 LEU 63 HIS 64 ASP 65 LYS 66 LEU 67 ASN 68 GLU 69 TYR 70 TYR 71 VAL 72 LYS 73 VAL 74 ILE 75 GLU 76 ASP 77 SER 78 THR 79 ASN 80 GLU 81 VAL 82 ILE 83 ARG 84 GLU 85 ILE 86 PRO 87 PRO 88 LYS 89 ARG 90 TRP 91 LEU 92 ASP 93 PHE 94 TYR 95 ALA 96 ALA 97 MET 98 THR 99 GLU 100 PHE 101 LEU 102 GLY 103 LEU 104 PHE 105 VAL 106 ASP 107 GLU 108 LYS 109 LYS 110 LEU 111 GLU 112 HIS 113 HIS 114 HIS 115 HIS 116 HIS 117 HIS stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $sr482_protein "B. subtilis" 1423 Eubacteria "Not applicable" Bacillus subtilis stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $sr482_protein "recombinant technology" "E. coli" ? ? BL21(DE3)+Magic pET21 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_NC _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $sr482_protein 1.1 mM "[U-100% 13C; U-100% 15N]" Tris 10 mM ? NaCl 100 mM ? NaN3 0.02 "% w/w" ? stop_ save_ save_NC5 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $sr482_protein 1.1 mM "[U-5% 13C; U-100% 15N]" Tris 10 mM ? NaCl 100 mM ? NaN3 0.02 "% w/w" ? stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1C loop_ _Vendor _Address _Electronic_address "Varian, Inc." ? ? stop_ loop_ _Task "NMR data acqusition" stop_ save_ save_xeasy _Saveframe_category software _Name xeasy _Version 1.3.13 loop_ _Task "Spectral analysis" stop_ _Details ; Ch. Bartels, T.-H. Xia, M. Billeter, P. Guntert and K. Wuthrich (1995), J. Biomolecular NMR 5, 1-10. ; save_ save_CARA _Saveframe_category software _Name CARA _Version 1.5.3 loop_ _Task "Spectral analysis" stop_ _Details ; The Computer Aided Resonance Assignment Tutorial by Rochus Keller, first edition 2004, ISBN 3-85600-112-3, CANTINA Verlag. ; save_ save_PROSA _Saveframe_category software _Name PROSA _Version 6.0 loop_ _Task "NMR data processing" stop_ _Details ; Guntert, P., Dutsch, V., Wider, G. & Wuthrich K., J. Biomol. NMR 2, 619-629 (1992). ; save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 save_ save_750MHz _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Saveframe_category NMR_applied_experiment _Experiment_name ; 2D 1H15N_HSQC 2D 1H13C_HSQC (ali) 2D 1H13C_HSQC (aro) 2D CT-1H13C_HSQC (ali) 2D CT-1H13C_HSQC (aro) 3D HNCO (4,3)D GFT CABCA(CO)NHN (4,3)D GFT HNNCABCA (4,3)D GFT HABCAB(CO)NHN (4,3)D GFT HCCH-COSY (ali) (4,3)D GFT HCCH-COSY (aro) 3D 15N-, 13Cali-, 13Caro-resolved NOESY 2D CT-1H13C_HSQC (methyl) ; save_ save_2D_1H15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 2D_1H15N_HSQC _Sample_label $NC save_ save_2D_1H13C_HSQC_(ali) _Saveframe_category NMR_applied_experiment _Experiment_name 2D_1H13C_HSQC_(ali) _Sample_label $NC save_ save_2D_1H13C_HSQC_(aro) _Saveframe_category NMR_applied_experiment _Experiment_name 2D_1H13C_HSQC_(aro) _Sample_label $NC save_ save_2D_CT-1H13C_HSQC_(ali) _Saveframe_category NMR_applied_experiment _Experiment_name 2D_CT-1H13C_HSQC_(ali) _Sample_label $NC save_ save_2D_CT-1H13C_HSQC_(aro) _Saveframe_category NMR_applied_experiment _Experiment_name 2D_CT-1H13C_HSQC_(aro) _Sample_label $NC save_ save_3D_HNCO _Saveframe_category NMR_applied_experiment _Experiment_name 3D_HNCO _Sample_label $NC save_ save_(4,3)D_GFT_CABCA(CO)NHN _Saveframe_category NMR_applied_experiment _Experiment_name (4,3)D_GFT_CABCA(CO)NHN _Sample_label $NC save_ save_(4,3)D_GFT_HABCAB(CO)NHN _Saveframe_category NMR_applied_experiment _Experiment_name (4,3)D_GFT_HABCAB(CO)NHN _Sample_label $NC save_ save_(4,3)D_GFT_HNNCABCA _Saveframe_category NMR_applied_experiment _Experiment_name (4,3)D_GFT_HNNCABCA _Sample_label $NC save_ save_(4,3)D_GFT_HCCH-COSY_(ali) _Saveframe_category NMR_applied_experiment _Experiment_name (4,3)D_GFT_HCCH-COSY_(ali) _Sample_label $NC save_ save_(4,3)D_GFT_HCCH-COSY_(aro) _Saveframe_category NMR_applied_experiment _Experiment_name (4,3)D_GFT_HCCH-COSY_(aro) _Sample_label $NC save_ save_3D_15N-,_13Cali-,_13Caro-resolved_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name 3D_15N-,_13Cali-,_13Caro-resolved_NOESY _Sample_label $NC save_ save_2D_CT-1H13C_HSQC_(methyl) _Saveframe_category NMR_applied_experiment _Experiment_name 2D_CT-1H13C_HSQC_(methyl) _Sample_label $NC5 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 0.1 K pH 6.5 0.1 pH stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Saveframe_category chemical_shift_reference loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 "methyl protons" ppm 0.0 internal direct ? ? ? 1.0 DSS C 13 "methyl protons" ppm 0.0 . indirect ? ? ? 0.251449530 DSS N 15 "methyl protons" ppm 0.0 . indirect ? ? ? 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts loop_ _Experiment_label $2D_1H15N_HSQC $2D_1H13C_HSQC_(ali) $2D_1H13C_HSQC_(aro) $2D_CT-1H13C_HSQC_(ali) $2D_CT-1H13C_HSQC_(aro) $3D_HNCO $(4,3)D_GFT_CABCA(CO)NHN $(4,3)D_GFT_HNNCABCA $(4,3)D_GFT_HABCAB(CO)NHN $(4,3)D_GFT_HCCH-COSY_(ali) $(4,3)D_GFT_HCCH-COSY_(aro) $3D_15N-,_13Cali-,_13Caro-resolved_NOESY $2D_CT-1H13C_HSQC_(methyl) stop_ loop_ _Sample_label $NC $NC5 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name "sr482 monomer" loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 LEU HA H 4.353 0.02 1 2 1 1 LEU HB2 H 1.409 0.02 1 3 1 1 LEU HB3 H 1.290 0.02 1 4 1 1 LEU HG H 1.469 0.02 1 5 1 1 LEU HD1 H 0.722 0.02 1 6 1 1 LEU HD2 H 0.630 0.02 1 7 1 1 LEU C C 175.791 0.3 1 8 1 1 LEU CA C 54.692 0.3 1 9 1 1 LEU CB C 42.754 0.3 1 10 1 1 LEU CG C 27.031 0.3 1 11 1 1 LEU CD1 C 23.938 0.3 1 12 1 1 LEU CD2 C 25.202 0.3 1 13 2 2 ASN H H 8.464 0.02 1 14 2 2 ASN HA H 4.842 0.02 1 15 2 2 ASN HB2 H 2.791 0.02 2 16 2 2 ASN HB3 H 2.924 0.02 2 17 2 2 ASN HD21 H 7.693 0.02 2 18 2 2 ASN HD22 H 7.064 0.02 2 19 2 2 ASN C C 176.686 0.3 1 20 2 2 ASN CA C 53.108 0.3 1 21 2 2 ASN CB C 38.420 0.3 1 22 2 2 ASN N N 119.445 0.3 1 23 2 2 ASN ND2 N 112.020 0.3 1 24 3 3 ILE H H 8.713 0.02 1 25 3 3 ILE HA H 3.897 0.02 1 26 3 3 ILE HB H 1.889 0.02 1 27 3 3 ILE HG12 H 1.352 0.02 2 28 3 3 ILE HG13 H 1.297 0.02 2 29 3 3 ILE HG2 H 0.939 0.02 1 30 3 3 ILE HD1 H 0.806 0.02 1 31 3 3 ILE C C 176.031 0.3 1 32 3 3 ILE CA C 61.985 0.3 1 33 3 3 ILE CB C 38.414 0.3 1 34 3 3 ILE CG1 C 29.124 0.3 1 35 3 3 ILE CG2 C 18.540 0.3 1 36 3 3 ILE CD1 C 14.165 0.3 1 37 3 3 ILE N N 125.868 0.3 1 38 4 4 GLU H H 8.525 0.02 1 39 4 4 GLU HA H 4.281 0.02 1 40 4 4 GLU HB2 H 2.067 0.02 1 41 4 4 GLU HB3 H 2.067 0.02 1 42 4 4 GLU HG2 H 2.363 0.02 1 43 4 4 GLU HG3 H 2.363 0.02 1 44 4 4 GLU C C 177.559 0.3 1 45 4 4 GLU CA C 58.380 0.3 1 46 4 4 GLU CB C 29.127 0.3 1 47 4 4 GLU CG C 36.895 0.3 1 48 4 4 GLU N N 120.028 0.3 1 49 5 5 ARG H H 7.618 0.02 1 50 5 5 ARG HA H 4.322 0.02 1 51 5 5 ARG HB2 H 1.808 0.02 1 52 5 5 ARG HB3 H 2.152 0.02 1 53 5 5 ARG HG2 H 1.708 0.02 2 54 5 5 ARG HG3 H 1.603 0.02 2 55 5 5 ARG HD2 H 3.228 0.02 1 56 5 5 ARG HD3 H 3.228 0.02 1 57 5 5 ARG HE H 7.366 0.02 1 58 5 5 ARG C C 175.748 0.3 1 59 5 5 ARG CA C 54.702 0.3 1 60 5 5 ARG CB C 30.554 0.3 1 61 5 5 ARG CG C 27.640 0.3 1 62 5 5 ARG CD C 43.156 0.3 1 63 5 5 ARG N N 114.127 0.3 1 64 5 5 ARG NE N 84.670 0.3 1 65 6 6 LEU H H 7.594 0.02 1 66 6 6 LEU HA H 4.360 0.02 1 67 6 6 LEU HB2 H 1.161 0.02 1 68 6 6 LEU HB3 H 1.985 0.02 1 69 6 6 LEU HG H 1.388 0.02 1 70 6 6 LEU HD1 H 1.020 0.02 1 71 6 6 LEU HD2 H 0.656 0.02 1 72 6 6 LEU C C 176.642 0.3 1 73 6 6 LEU CA C 55.589 0.3 1 74 6 6 LEU CB C 42.227 0.3 1 75 6 6 LEU CG C 27.189 0.3 1 76 6 6 LEU CD1 C 24.200 0.3 1 77 6 6 LEU CD2 C 25.973 0.3 1 78 6 6 LEU N N 123.326 0.3 1 79 7 7 THR H H 8.762 0.02 1 80 7 7 THR HA H 4.297 0.02 1 81 7 7 THR HB H 4.430 0.02 1 82 7 7 THR HG2 H 1.189 0.02 1 83 7 7 THR C C 174.242 0.3 1 84 7 7 THR CA C 61.174 0.3 1 85 7 7 THR CB C 70.306 0.3 1 86 7 7 THR CG2 C 21.779 0.3 1 87 7 7 THR N N 114.544 0.3 1 88 8 8 THR H H 7.345 0.02 1 89 8 8 THR HA H 4.874 0.02 1 90 8 8 THR HB H 4.375 0.02 1 91 8 8 THR HG2 H 1.256 0.02 1 92 8 8 THR C C 171.100 0.3 1 93 8 8 THR CA C 59.270 0.3 1 94 8 8 THR CB C 68.993 0.3 1 95 8 8 THR CG2 C 19.873 0.3 1 96 8 8 THR N N 114.683 0.3 1 97 9 9 LEU H H 8.876 0.02 1 98 9 9 LEU HA H 4.474 0.02 1 99 9 9 LEU HB2 H 1.180 0.02 1 100 9 9 LEU HB3 H 1.384 0.02 1 101 9 9 LEU HG H 1.615 0.02 1 102 9 9 LEU HD1 H 0.940 0.02 1 103 9 9 LEU HD2 H 0.809 0.02 1 104 9 9 LEU C C 177.341 0.3 1 105 9 9 LEU CA C 52.075 0.3 1 106 9 9 LEU CB C 42.080 0.3 1 107 9 9 LEU CG C 26.939 0.3 1 108 9 9 LEU CD1 C 25.564 0.3 1 109 9 9 LEU CD2 C 23.207 0.3 1 110 9 9 LEU N N 122.750 0.3 1 111 10 10 GLN H H 8.876 0.02 1 112 10 10 GLN HA H 4.128 0.02 1 113 10 10 GLN HB2 H 2.347 0.02 1 114 10 10 GLN HB3 H 2.133 0.02 1 115 10 10 GLN HG2 H 2.496 0.02 1 116 10 10 GLN HG3 H 2.496 0.02 1 117 10 10 GLN HE21 H 8.138 0.02 1 118 10 10 GLN HE22 H 7.000 0.02 1 119 10 10 GLN CA C 60.556 0.3 1 120 10 10 GLN CB C 26.196 0.3 1 121 10 10 GLN CG C 33.031 0.3 1 122 10 10 GLN N N 123.933 0.3 1 123 10 10 GLN NE2 N 116.689 0.3 1 124 11 11 PRO HA H 4.314 0.02 1 125 11 11 PRO HB2 H 1.020 0.02 1 126 11 11 PRO HB3 H 2.305 0.02 1 127 11 11 PRO HG2 H 1.976 0.02 2 128 11 11 PRO HG3 H 1.940 0.02 2 129 11 11 PRO HD2 H 3.654 0.02 1 130 11 11 PRO HD3 H 2.812 0.02 1 131 11 11 PRO C C 179.872 0.3 1 132 11 11 PRO CA C 65.734 0.3 1 133 11 11 PRO CB C 31.375 0.3 1 134 11 11 PRO CG C 28.793 0.3 1 135 11 11 PRO CD C 49.684 0.3 1 136 12 12 VAL H H 7.047 0.02 1 137 12 12 VAL HA H 3.209 0.02 1 138 12 12 VAL HB H 1.519 0.02 1 139 12 12 VAL HG1 H 0.273 0.02 1 140 12 12 VAL HG2 H 0.141 0.02 1 141 12 12 VAL C C 177.624 0.3 1 142 12 12 VAL CA C 65.307 0.3 1 143 12 12 VAL CB C 30.778 0.3 1 144 12 12 VAL CG1 C 22.769 0.3 1 145 12 12 VAL CG2 C 21.144 0.3 1 146 12 12 VAL N N 116.698 0.3 1 147 13 13 TRP H H 7.503 0.02 1 148 13 13 TRP HA H 4.898 0.02 1 149 13 13 TRP HB2 H 3.168 0.02 1 150 13 13 TRP HB3 H 3.505 0.02 1 151 13 13 TRP HD1 H 6.816 0.02 1 152 13 13 TRP HE1 H 9.471 0.02 1 153 13 13 TRP HE3 H 7.412 0.02 1 154 13 13 TRP HZ2 H 7.073 0.02 1 155 13 13 TRP HZ3 H 6.219 0.02 1 156 13 13 TRP HH2 H 6.611 0.02 1 157 13 13 TRP C C 178.301 0.3 1 158 13 13 TRP CA C 58.739 0.3 1 159 13 13 TRP CB C 29.679 0.3 1 160 13 13 TRP CD1 C 127.368 0.3 1 161 13 13 TRP CE3 C 120.349 0.3 1 162 13 13 TRP CZ2 C 112.600 0.3 1 163 13 13 TRP CZ3 C 121.212 0.3 1 164 13 13 TRP CH2 C 123.022 0.3 1 165 13 13 TRP N N 120.054 0.3 1 166 13 13 TRP NE1 N 126.815 0.3 1 167 14 14 ASP H H 8.888 0.02 1 168 14 14 ASP HA H 4.457 0.02 1 169 14 14 ASP HB2 H 2.679 0.02 1 170 14 14 ASP HB3 H 2.679 0.02 1 171 14 14 ASP C C 178.912 0.3 1 172 14 14 ASP CA C 57.308 0.3 1 173 14 14 ASP CB C 40.049 0.3 1 174 14 14 ASP N N 117.093 0.3 1 175 15 15 ARG H H 7.222 0.02 1 176 15 15 ARG HA H 4.112 0.02 1 177 15 15 ARG HB2 H 1.939 0.02 1 178 15 15 ARG HB3 H 1.939 0.02 1 179 15 15 ARG HG2 H 1.774 0.02 2 180 15 15 ARG HG3 H 1.641 0.02 2 181 15 15 ARG HD2 H 3.206 0.02 2 182 15 15 ARG HD3 H 3.116 0.02 2 183 15 15 ARG HE H 7.296 0.02 1 184 15 15 ARG C C 178.170 0.3 1 185 15 15 ARG CA C 58.492 0.3 1 186 15 15 ARG CB C 30.135 0.3 1 187 15 15 ARG CG C 26.990 0.3 1 188 15 15 ARG CD C 43.401 0.3 1 189 15 15 ARG N N 120.437 0.3 1 190 15 15 ARG NE N 84.693 0.3 1 191 16 16 TYR H H 8.917 0.02 1 192 16 16 TYR HA H 4.212 0.02 1 193 16 16 TYR HB2 H 3.050 0.02 1 194 16 16 TYR HB3 H 3.473 0.02 1 195 16 16 TYR HD1 H 7.269 0.02 1 196 16 16 TYR HD2 H 7.269 0.02 1 197 16 16 TYR HE1 H 6.990 0.02 1 198 16 16 TYR HE2 H 6.990 0.02 1 199 16 16 TYR C C 177.559 0.3 1 200 16 16 TYR CA C 61.099 0.3 1 201 16 16 TYR CB C 39.858 0.3 1 202 16 16 TYR CD1 C 132.375 0.3 1 203 16 16 TYR CE1 C 117.689 0.3 1 204 16 16 TYR N N 122.167 0.3 1 205 17 17 ASP H H 9.280 0.02 1 206 17 17 ASP HA H 4.539 0.02 1 207 17 17 ASP HB2 H 2.777 0.02 2 208 17 17 ASP HB3 H 2.925 0.02 2 209 17 17 ASP C C 178.345 0.3 1 210 17 17 ASP CA C 56.417 0.3 1 211 17 17 ASP CB C 40.477 0.3 1 212 17 17 ASP N N 117.835 0.3 1 213 18 18 THR H H 7.653 0.02 1 214 18 18 THR HA H 4.260 0.02 1 215 18 18 THR HB H 4.361 0.02 1 216 18 18 THR HG2 H 1.296 0.02 1 217 18 18 THR C C 175.289 0.3 1 218 18 18 THR CA C 63.639 0.3 1 219 18 18 THR CB C 69.314 0.3 1 220 18 18 THR CG2 C 21.655 0.3 1 221 18 18 THR N N 112.414 0.3 1 222 19 19 GLN H H 7.834 0.02 1 223 19 19 GLN HA H 4.214 0.02 1 224 19 19 GLN HB2 H 2.094 0.02 1 225 19 19 GLN HB3 H 2.019 0.02 1 226 19 19 GLN HG2 H 2.405 0.02 2 227 19 19 GLN HG3 H 2.318 0.02 2 228 19 19 GLN HE21 H 7.404 0.02 2 229 19 19 GLN HE22 H 6.796 0.02 2 230 19 19 GLN C C 176.708 0.3 1 231 19 19 GLN CA C 56.799 0.3 1 232 19 19 GLN CB C 28.703 0.3 1 233 19 19 GLN CG C 33.671 0.3 1 234 19 19 GLN N N 122.357 0.3 1 235 19 19 GLN NE2 N 110.980 0.3 1 236 20 20 ILE H H 7.878 0.02 1 237 20 20 ILE HA H 4.002 0.02 1 238 20 20 ILE HB H 1.782 0.02 1 239 20 20 ILE HG12 H 1.271 0.02 2 240 20 20 ILE HG13 H 1.068 0.02 2 241 20 20 ILE HG2 H 0.765 0.02 1 242 20 20 ILE HD1 H 0.744 0.02 1 243 20 20 ILE C C 176.664 0.3 1 244 20 20 ILE CA C 61.593 0.3 1 245 20 20 ILE CB C 38.197 0.3 1 246 20 20 ILE CG1 C 27.497 0.3 1 247 20 20 ILE CG2 C 17.608 0.3 1 248 20 20 ILE CD1 C 13.111 0.3 1 249 20 20 ILE N N 119.713 0.3 1 250 21 21 HIS H H 8.221 0.02 1 251 21 21 HIS HA H 4.644 0.02 1 252 21 21 HIS HB2 H 3.230 0.02 2 253 21 21 HIS HB3 H 3.119 0.02 2 254 21 21 HIS HD2 H 7.167 0.02 1 255 21 21 HIS C C 174.962 0.3 1 256 21 21 HIS CA C 55.903 0.3 1 257 21 21 HIS CB C 29.854 0.3 1 258 21 21 HIS CD2 C 119.548 0.3 1 259 21 21 HIS N N 121.591 0.3 1 260 22 22 ASN H H 8.269 0.02 1 261 22 22 ASN HA H 4.694 0.02 1 262 22 22 ASN HB2 H 2.842 0.02 2 263 22 22 ASN HB3 H 2.760 0.02 2 264 22 22 ASN HD21 H 7.622 0.02 2 265 22 22 ASN HD22 H 6.914 0.02 2 266 22 22 ASN C C 176.178 0.3 1 267 22 22 ASN CA C 53.341 0.3 1 268 22 22 ASN CB C 38.931 0.3 1 269 22 22 ASN N N 119.278 0.3 1 270 22 22 ASN ND2 N 113.046 0.3 1 271 23 23 GLN H H 8.256 0.02 1 272 23 23 GLN HA H 4.305 0.02 1 273 23 23 GLN HB2 H 2.135 0.02 1 274 23 23 GLN HB3 H 2.017 0.02 1 275 23 23 GLN HG2 H 2.385 0.02 1 276 23 23 GLN HG3 H 2.385 0.02 1 277 23 23 GLN HE21 H 7.569 0.02 2 278 23 23 GLN HE22 H 6.890 0.02 2 279 23 23 GLN C C 175.988 0.3 1 280 23 23 GLN CA C 56.007 0.3 1 281 23 23 GLN CB C 29.275 0.3 1 282 23 23 GLN CG C 33.770 0.3 1 283 23 23 GLN N N 120.811 0.3 1 284 23 23 GLN NE2 N 112.404 0.3 1 285 24 24 LYS H H 8.358 0.02 1 286 24 24 LYS HA H 4.323 0.02 1 287 24 24 LYS HB2 H 1.845 0.02 2 288 24 24 LYS HB3 H 1.770 0.02 2 289 24 24 LYS HG2 H 1.429 0.02 1 290 24 24 LYS HG3 H 1.429 0.02 1 291 24 24 LYS HD2 H 1.675 0.02 1 292 24 24 LYS HD3 H 1.675 0.02 1 293 24 24 LYS HE2 H 2.987 0.02 1 294 24 24 LYS HE3 H 2.987 0.02 1 295 24 24 LYS C C 176.424 0.3 1 296 24 24 LYS CA C 56.108 0.3 1 297 24 24 LYS CB C 33.005 0.3 1 298 24 24 LYS CG C 24.805 0.3 1 299 24 24 LYS CD C 29.072 0.3 1 300 24 24 LYS CE C 42.016 0.3 1 301 24 24 LYS N N 122.167 0.3 1 302 25 25 ASP H H 8.352 0.02 1 303 25 25 ASP HA H 4.589 0.02 1 304 25 25 ASP HB2 H 2.726 0.02 2 305 25 25 ASP HB3 H 2.626 0.02 2 306 25 25 ASP C C 176.053 0.3 1 307 25 25 ASP CA C 54.671 0.3 1 308 25 25 ASP CB C 41.105 0.3 1 309 25 25 ASP N N 121.006 0.3 1 310 26 26 ASN H H 8.328 0.02 1 311 26 26 ASN HA H 4.688 0.02 1 312 26 26 ASN HB2 H 2.840 0.02 2 313 26 26 ASN HB3 H 2.760 0.02 2 314 26 26 ASN HD21 H 7.622 0.02 2 315 26 26 ASN HD22 H 6.914 0.02 2 316 26 26 ASN C C 175.093 0.3 1 317 26 26 ASN CA C 53.301 0.3 1 318 26 26 ASN CB C 39.014 0.3 1 319 26 26 ASN N N 118.360 0.3 1 320 26 26 ASN ND2 N 113.121 0.3 1 321 27 27 ASP H H 8.358 0.02 1 322 27 27 ASP HA H 4.592 0.02 1 323 27 27 ASP HB2 H 2.638 0.02 2 324 27 27 ASP HB3 H 2.727 0.02 2 325 27 27 ASP C C 176.097 0.3 1 326 27 27 ASP CA C 54.787 0.3 1 327 27 27 ASP CB C 41.110 0.3 1 328 27 27 ASP N N 120.713 0.3 1 329 28 28 ASN H H 8.335 0.02 1 330 28 28 ASN HA H 4.687 0.02 1 331 28 28 ASN HB2 H 2.838 0.02 2 332 28 28 ASN HB3 H 2.763 0.02 2 333 28 28 ASN HD21 H 7.622 0.02 2 334 28 28 ASN HD22 H 6.914 0.02 2 335 28 28 ASN C C 175.115 0.3 1 336 28 28 ASN CA C 53.502 0.3 1 337 28 28 ASN CB C 39.021 0.3 1 338 28 28 ASN N N 118.208 0.3 1 339 28 28 ASN ND2 N 112.965 0.3 1 340 29 29 GLU H H 8.273 0.02 1 341 29 29 GLU HA H 4.289 0.02 1 342 29 29 GLU HB2 H 2.060 0.02 2 343 29 29 GLU HB3 H 1.958 0.02 2 344 29 29 GLU HG2 H 2.276 0.02 2 345 29 29 GLU HG3 H 2.203 0.02 2 346 29 29 GLU C C 176.250 0.3 1 347 29 29 GLU CA C 56.198 0.3 1 348 29 29 GLU CB C 30.286 0.3 1 349 29 29 GLU CG C 36.136 0.3 1 350 29 29 GLU N N 120.604 0.3 1 351 30 30 VAL H H 8.098 0.02 1 352 30 30 VAL HA H 4.390 0.02 1 353 30 30 VAL HB H 2.074 0.02 1 354 30 30 VAL HG1 H 0.948 0.02 1 355 30 30 VAL HG2 H 0.948 0.02 1 356 30 30 VAL CA C 59.732 0.3 1 357 30 30 VAL CB C 32.517 0.3 1 358 30 30 VAL CG1 C 20.812 0.3 1 359 30 30 VAL N N 122.570 0.3 1 360 31 31 PRO HA H 4.453 0.02 1 361 31 31 PRO HB2 H 2.279 0.02 1 362 31 31 PRO HB3 H 1.819 0.02 1 363 31 31 PRO HG2 H 2.003 0.02 2 364 31 31 PRO HG3 H 2.035 0.02 2 365 31 31 PRO HD2 H 3.678 0.02 1 366 31 31 PRO HD3 H 3.890 0.02 1 367 31 31 PRO C C 176.904 0.3 1 368 31 31 PRO CA C 62.819 0.3 1 369 31 31 PRO CB C 32.018 0.3 1 370 31 31 PRO CG C 27.668 0.3 1 371 31 31 PRO CD C 50.948 0.3 1 372 32 32 VAL H H 8.209 0.02 1 373 32 32 VAL HA H 4.044 0.02 1 374 32 32 VAL HB H 2.036 0.02 1 375 32 32 VAL HG1 H 0.906 0.02 1 376 32 32 VAL HG2 H 0.955 0.02 1 377 32 32 VAL C C 174.678 0.3 1 378 32 32 VAL CA C 62.217 0.3 1 379 32 32 VAL CB C 32.835 0.3 1 380 32 32 VAL CG1 C 21.234 0.3 1 381 32 32 VAL CG2 C 20.987 0.3 1 382 32 32 VAL N N 120.235 0.3 1 383 33 33 HIS H H 8.377 0.02 1 384 33 33 HIS HA H 4.701 0.02 1 385 33 33 HIS HB2 H 3.145 0.02 2 386 33 33 HIS HB3 H 3.106 0.02 2 387 33 33 HIS HD2 H 7.101 0.02 1 388 33 33 HIS C C 176.132 0.3 1 389 33 33 HIS CA C 55.393 0.3 1 390 33 33 HIS CB C 30.332 0.3 1 391 33 33 HIS CD2 C 119.416 0.3 1 392 33 33 HIS N N 121.972 0.3 1 393 34 34 GLN H H 8.390 0.02 1 394 34 34 GLN HA H 4.391 0.02 1 395 34 34 GLN HB2 H 2.078 0.02 2 396 34 34 GLN HB3 H 1.957 0.02 2 397 34 34 GLN HG2 H 2.329 0.02 1 398 34 34 GLN HG3 H 2.329 0.02 1 399 34 34 GLN HE21 H 7.528 0.02 1 400 34 34 GLN HE22 H 6.920 0.02 1 401 34 34 GLN C C 175.508 0.3 1 402 34 34 GLN CA C 55.383 0.3 1 403 34 34 GLN CB C 29.929 0.3 1 404 34 34 GLN CG C 33.811 0.3 1 405 34 34 GLN N N 121.963 0.3 1 406 34 34 GLN NE2 N 111.939 0.3 1 407 35 35 VAL H H 8.162 0.02 1 408 35 35 VAL HA H 4.297 0.02 1 409 35 35 VAL HB H 2.113 0.02 1 410 35 35 VAL HG1 H 1.001 0.02 1 411 35 35 VAL HG2 H 1.054 0.02 1 412 35 35 VAL C C 175.224 0.3 1 413 35 35 VAL CA C 61.077 0.3 1 414 35 35 VAL CB C 32.825 0.3 1 415 35 35 VAL CG1 C 22.046 0.3 1 416 35 35 VAL CG2 C 21.273 0.3 1 417 35 35 VAL N N 121.396 0.3 1 418 36 36 SER H H 8.640 0.02 1 419 36 36 SER HA H 4.515 0.02 1 420 36 36 SER HB2 H 4.018 0.02 1 421 36 36 SER HB3 H 4.240 0.02 1 422 36 36 SER C C 174.046 0.3 1 423 36 36 SER CA C 57.039 0.3 1 424 36 36 SER CB C 64.490 0.3 1 425 36 36 SER N N 122.161 0.3 1 426 37 37 TYR H H 8.844 0.02 1 427 37 37 TYR HA H 3.606 0.02 1 428 37 37 TYR HB2 H 2.622 0.02 1 429 37 37 TYR HB3 H 2.780 0.02 1 430 37 37 TYR HD1 H 6.394 0.02 1 431 37 37 TYR HD2 H 6.394 0.02 1 432 37 37 TYR HE1 H 6.507 0.02 1 433 37 37 TYR HE2 H 6.507 0.02 1 434 37 37 TYR C C 176.599 0.3 1 435 37 37 TYR CA C 61.593 0.3 1 436 37 37 TYR CB C 38.094 0.3 1 437 37 37 TYR CD1 C 132.138 0.3 1 438 37 37 TYR CE1 C 117.462 0.3 1 439 37 37 TYR N N 123.250 0.3 1 440 38 38 THR H H 8.080 0.02 1 441 38 38 THR HA H 3.729 0.02 1 442 38 38 THR HB H 4.006 0.02 1 443 38 38 THR HG2 H 1.219 0.02 1 444 38 38 THR C C 176.599 0.3 1 445 38 38 THR CA C 65.307 0.3 1 446 38 38 THR CB C 68.288 0.3 1 447 38 38 THR CG2 C 22.058 0.3 1 448 38 38 THR N N 111.248 0.3 1 449 39 39 ASN H H 7.656 0.02 1 450 39 39 ASN HA H 4.536 0.02 1 451 39 39 ASN HB2 H 2.780 0.02 1 452 39 39 ASN HB3 H 2.690 0.02 1 453 39 39 ASN HD21 H 7.717 0.02 2 454 39 39 ASN HD22 H 7.013 0.02 2 455 39 39 ASN C C 177.013 0.3 1 456 39 39 ASN CA C 55.337 0.3 1 457 39 39 ASN CB C 38.212 0.3 1 458 39 39 ASN N N 120.025 0.3 1 459 39 39 ASN ND2 N 111.787 0.3 1 460 40 40 LEU H H 8.378 0.02 1 461 40 40 LEU HA H 3.603 0.02 1 462 40 40 LEU HB2 H 1.338 0.02 1 463 40 40 LEU HB3 H 1.338 0.02 1 464 40 40 LEU HG H 1.026 0.02 1 465 40 40 LEU HD1 H 0.412 0.02 1 466 40 40 LEU HD2 H 0.065 0.02 1 467 40 40 LEU C C 177.712 0.3 1 468 40 40 LEU CA C 57.864 0.3 1 469 40 40 LEU CB C 41.432 0.3 1 470 40 40 LEU CG C 26.820 0.3 1 471 40 40 LEU CD1 C 25.574 0.3 1 472 40 40 LEU CD2 C 23.194 0.3 1 473 40 40 LEU N N 122.407 0.3 1 474 41 41 ALA H H 8.352 0.02 1 475 41 41 ALA HA H 3.573 0.02 1 476 41 41 ALA HB H 1.100 0.02 1 477 41 41 ALA C C 181.203 0.3 1 478 41 41 ALA CA C 55.168 0.3 1 479 41 41 ALA CB C 17.415 0.3 1 480 41 41 ALA N N 120.012 0.3 1 481 42 42 GLU H H 7.623 0.02 1 482 42 42 GLU HA H 4.049 0.02 1 483 42 42 GLU HB2 H 2.200 0.02 2 484 42 42 GLU HB3 H 2.107 0.02 2 485 42 42 GLU HG2 H 2.423 0.02 2 486 42 42 GLU HG3 H 2.265 0.02 2 487 42 42 GLU C C 179.392 0.3 1 488 42 42 GLU CA C 58.909 0.3 1 489 42 42 GLU CB C 29.476 0.3 1 490 42 42 GLU CG C 36.105 0.3 1 491 42 42 GLU N N 118.869 0.3 1 492 43 43 MET H H 8.068 0.02 1 493 43 43 MET HA H 4.276 0.02 1 494 43 43 MET HB2 H 2.246 0.02 1 495 43 43 MET HB3 H 2.246 0.02 1 496 43 43 MET HG2 H 2.831 0.02 2 497 43 43 MET HG3 H 2.229 0.02 2 498 43 43 MET HE H 1.680 0.02 1 499 43 43 MET C C 178.519 0.3 1 500 43 43 MET CA C 59.402 0.3 1 501 43 43 MET CB C 35.483 0.3 1 502 43 43 MET CG C 33.801 0.3 1 503 43 43 MET CE C 18.134 0.3 1 504 43 43 MET N N 119.640 0.3 1 505 44 44 VAL H H 8.616 0.02 1 506 44 44 VAL HA H 3.465 0.02 1 507 44 44 VAL HB H 1.944 0.02 1 508 44 44 VAL HG1 H 0.748 0.02 1 509 44 44 VAL HG2 H 0.420 0.02 1 510 44 44 VAL C C 177.712 0.3 1 511 44 44 VAL CA C 66.938 0.3 1 512 44 44 VAL CB C 31.587 0.3 1 513 44 44 VAL CG1 C 22.066 0.3 1 514 44 44 VAL CG2 C 24.925 0.3 1 515 44 44 VAL N N 120.767 0.3 1 516 45 45 GLY H H 7.902 0.02 1 517 45 45 GLY HA2 H 4.024 0.02 1 518 45 45 GLY HA3 H 4.024 0.02 1 519 45 45 GLY C C 177.079 0.3 1 520 45 45 GLY CA C 47.309 0.3 1 521 45 45 GLY N N 106.169 0.3 1 522 46 46 GLU H H 8.247 0.02 1 523 46 46 GLU HA H 4.121 0.02 1 524 46 46 GLU HB2 H 2.348 0.02 1 525 46 46 GLU HB3 H 2.348 0.02 1 526 46 46 GLU HG2 H 2.438 0.02 2 527 46 46 GLU HG3 H 2.278 0.02 2 528 46 46 GLU C C 178.934 0.3 1 529 46 46 GLU CA C 58.899 0.3 1 530 46 46 GLU CB C 29.725 0.3 1 531 46 46 GLU CG C 35.723 0.3 1 532 46 46 GLU N N 122.757 0.3 1 533 47 47 MET H H 8.209 0.02 1 534 47 47 MET HA H 4.333 0.02 1 535 47 47 MET HB2 H 1.723 0.02 2 536 47 47 MET HB3 H 2.255 0.02 2 537 47 47 MET HG2 H 2.544 0.02 2 538 47 47 MET HG3 H 2.453 0.02 2 539 47 47 MET HE H 1.706 0.02 1 540 47 47 MET C C 177.864 0.3 1 541 47 47 MET CA C 57.432 0.3 1 542 47 47 MET CB C 33.163 0.3 1 543 47 47 MET CG C 32.405 0.3 1 544 47 47 MET CE C 18.668 0.3 1 545 47 47 MET N N 118.666 0.3 1 546 48 48 ASN H H 8.188 0.02 1 547 48 48 ASN HA H 4.777 0.02 1 548 48 48 ASN HB2 H 2.984 0.02 1 549 48 48 ASN HB3 H 2.984 0.02 1 550 48 48 ASN HD21 H 7.514 0.02 2 551 48 48 ASN HD22 H 8.263 0.02 2 552 48 48 ASN C C 178.541 0.3 1 553 48 48 ASN CA C 56.219 0.3 1 554 48 48 ASN CB C 38.123 0.3 1 555 48 48 ASN N N 115.456 0.3 1 556 48 48 ASN ND2 N 114.558 0.3 1 557 49 49 LYS H H 8.045 0.02 1 558 49 49 LYS HA H 4.186 0.02 1 559 49 49 LYS HB2 H 1.997 0.02 1 560 49 49 LYS HB3 H 1.997 0.02 1 561 49 49 LYS HG2 H 1.576 0.02 2 562 49 49 LYS HG3 H 1.496 0.02 2 563 49 49 LYS HD2 H 1.740 0.02 1 564 49 49 LYS HD3 H 1.740 0.02 1 565 49 49 LYS HE2 H 2.986 0.02 1 566 49 49 LYS HE3 H 2.986 0.02 1 567 49 49 LYS C C 179.828 0.3 1 568 49 49 LYS CA C 58.820 0.3 1 569 49 49 LYS CB C 32.142 0.3 1 570 49 49 LYS CG C 24.963 0.3 1 571 49 49 LYS CD C 28.872 0.3 1 572 49 49 LYS CE C 41.992 0.3 1 573 49 49 LYS N N 120.421 0.3 1 574 50 50 LEU H H 8.366 0.02 1 575 50 50 LEU HA H 4.112 0.02 1 576 50 50 LEU HB2 H 1.486 0.02 2 577 50 50 LEU HB3 H 1.928 0.02 2 578 50 50 LEU HG H 1.835 0.02 1 579 50 50 LEU HD1 H 0.831 0.02 1 580 50 50 LEU HD2 H 0.860 0.02 1 581 50 50 LEU C C 178.214 0.3 1 582 50 50 LEU CA C 57.247 0.3 1 583 50 50 LEU CB C 42.545 0.3 1 584 50 50 LEU CG C 27.221 0.3 1 585 50 50 LEU CD1 C 25.549 0.3 1 586 50 50 LEU CD2 C 24.132 0.3 1 587 50 50 LEU N N 120.024 0.3 1 588 51 51 LEU H H 7.471 0.02 1 589 51 51 LEU HA H 4.294 0.02 1 590 51 51 LEU HB2 H 1.710 0.02 2 591 51 51 LEU HB3 H 2.098 0.02 2 592 51 51 LEU HG H 1.948 0.02 1 593 51 51 LEU HD1 H 1.043 0.02 1 594 51 51 LEU HD2 H 0.862 0.02 1 595 51 51 LEU C C 179.414 0.3 1 596 51 51 LEU CA C 54.662 0.3 1 597 51 51 LEU CB C 42.334 0.3 1 598 51 51 LEU CG C 27.216 0.3 1 599 51 51 LEU CD1 C 26.634 0.3 1 600 51 51 LEU CD2 C 22.862 0.3 1 601 51 51 LEU N N 111.068 0.3 1 602 52 52 GLU H H 7.764 0.02 1 603 52 52 GLU HA H 4.242 0.02 1 604 52 52 GLU HB2 H 2.396 0.02 2 605 52 52 GLU HB3 H 2.242 0.02 2 606 52 52 GLU HG2 H 2.602 0.02 2 607 52 52 GLU HG3 H 2.327 0.02 2 608 52 52 GLU CA C 61.246 0.3 1 609 52 52 GLU CB C 27.835 0.3 1 610 52 52 GLU CG C 36.552 0.3 1 611 52 52 GLU N N 125.685 0.3 1 612 53 53 PRO HA H 4.778 0.02 1 613 53 53 PRO HB2 H 1.824 0.02 2 614 53 53 PRO HB3 H 2.383 0.02 2 615 53 53 PRO HG2 H 2.034 0.02 2 616 53 53 PRO HG3 H 1.922 0.02 2 617 53 53 PRO HD2 H 3.757 0.02 2 618 53 53 PRO HD3 H 3.610 0.02 2 619 53 53 PRO C C 176.664 0.3 1 620 53 53 PRO CA C 63.933 0.3 1 621 53 53 PRO CB C 31.686 0.3 1 622 53 53 PRO CG C 27.855 0.3 1 623 53 53 PRO CD C 50.201 0.3 1 624 54 54 SER H H 7.823 0.02 1 625 54 54 SER HA H 5.019 0.02 1 626 54 54 SER HB2 H 3.819 0.02 2 627 54 54 SER HB3 H 4.395 0.02 2 628 54 54 SER HG H 5.905 0.02 1 629 54 54 SER C C 173.893 0.3 1 630 54 54 SER CA C 58.301 0.3 1 631 54 54 SER CB C 66.371 0.3 1 632 54 54 SER N N 114.536 0.3 1 633 55 55 GLN H H 7.940 0.02 1 634 55 55 GLN HA H 4.415 0.02 1 635 55 55 GLN HB2 H 1.665 0.02 1 636 55 55 GLN HB3 H 2.594 0.02 1 637 55 55 GLN HG2 H 2.474 0.02 2 638 55 55 GLN HG3 H 2.396 0.02 2 639 55 55 GLN HE21 H 7.802 0.02 2 640 55 55 GLN HE22 H 6.929 0.02 2 641 55 55 GLN C C 175.442 0.3 1 642 55 55 GLN CA C 53.955 0.3 1 643 55 55 GLN CB C 28.568 0.3 1 644 55 55 GLN CG C 33.432 0.3 1 645 55 55 GLN N N 115.151 0.3 1 646 55 55 GLN NE2 N 113.779 0.3 1 647 56 56 VAL H H 7.902 0.02 1 648 56 56 VAL HA H 3.721 0.02 1 649 56 56 VAL HB H 2.144 0.02 1 650 56 56 VAL HG1 H 0.788 0.02 1 651 56 56 VAL HG2 H 0.893 0.02 1 652 56 56 VAL C C 176.381 0.3 1 653 56 56 VAL CA C 63.667 0.3 1 654 56 56 VAL CB C 31.796 0.3 1 655 56 56 VAL CG1 C 22.676 0.3 1 656 56 56 VAL CG2 C 22.400 0.3 1 657 56 56 VAL N N 117.874 0.3 1 658 57 57 HIS H H 8.718 0.02 1 659 57 57 HIS HA H 4.341 0.02 1 660 57 57 HIS HB2 H 3.331 0.02 2 661 57 57 HIS HB3 H 3.570 0.02 2 662 57 57 HIS HD2 H 7.222 0.02 1 663 57 57 HIS C C 173.435 0.3 1 664 57 57 HIS CA C 55.952 0.3 1 665 57 57 HIS CB C 26.704 0.3 1 666 57 57 HIS CD2 C 119.522 0.3 1 667 57 57 HIS N N 116.901 0.3 1 668 58 58 LEU H H 7.258 0.02 1 669 58 58 LEU HA H 5.356 0.02 1 670 58 58 LEU HB2 H 1.011 0.02 2 671 58 58 LEU HB3 H 1.331 0.02 2 672 58 58 LEU HG H 1.678 0.02 1 673 58 58 LEU HD1 H 0.897 0.02 1 674 58 58 LEU HD2 H 0.901 0.02 1 675 58 58 LEU C C 175.573 0.3 1 676 58 58 LEU CA C 53.026 0.3 1 677 58 58 LEU CB C 46.072 0.3 1 678 58 58 LEU CG C 26.407 0.3 1 679 58 58 LEU CD1 C 25.993 0.3 1 680 58 58 LEU CD2 C 24.116 0.3 1 681 58 58 LEU N N 115.551 0.3 1 682 59 59 LYS H H 8.976 0.02 1 683 59 59 LYS HA H 4.570 0.02 1 684 59 59 LYS HB2 H 1.694 0.02 1 685 59 59 LYS HB3 H 1.694 0.02 1 686 59 59 LYS HG2 H 1.322 0.02 1 687 59 59 LYS HG3 H 1.322 0.02 1 688 59 59 LYS HD2 H 1.675 0.02 1 689 59 59 LYS HD3 H 1.675 0.02 1 690 59 59 LYS HE2 H 2.944 0.02 2 691 59 59 LYS HE3 H 2.882 0.02 2 692 59 59 LYS C C 173.806 0.3 1 693 59 59 LYS CA C 54.228 0.3 1 694 59 59 LYS CB C 36.095 0.3 1 695 59 59 LYS CG C 24.980 0.3 1 696 59 59 LYS CD C 29.078 0.3 1 697 59 59 LYS CE C 42.152 0.3 1 698 59 59 LYS N N 119.786 0.3 1 699 60 60 PHE H H 9.362 0.02 1 700 60 60 PHE HA H 5.371 0.02 1 701 60 60 PHE HB2 H 2.729 0.02 1 702 60 60 PHE HB3 H 3.071 0.02 1 703 60 60 PHE HD1 H 7.299 0.02 1 704 60 60 PHE HD2 H 7.299 0.02 1 705 60 60 PHE HE1 H 7.137 0.02 1 706 60 60 PHE HE2 H 7.137 0.02 1 707 60 60 PHE HZ H 7.086 0.02 1 708 60 60 PHE C C 176.184 0.3 1 709 60 60 PHE CA C 56.208 0.3 1 710 60 60 PHE CB C 41.093 0.3 1 711 60 60 PHE CD1 C 131.050 0.3 1 712 60 60 PHE CE1 C 130.821 0.3 1 713 60 60 PHE CZ C 127.627 0.3 1 714 60 60 PHE N N 121.191 0.3 1 715 61 61 GLU H H 9.207 0.02 1 716 61 61 GLU HA H 4.665 0.02 1 717 61 61 GLU HB2 H 1.802 0.02 1 718 61 61 GLU HB3 H 1.943 0.02 1 719 61 61 GLU HG2 H 2.128 0.02 1 720 61 61 GLU HG3 H 2.128 0.02 1 721 61 61 GLU C C 174.417 0.3 1 722 61 61 GLU CA C 54.660 0.3 1 723 61 61 GLU CB C 35.055 0.3 1 724 61 61 GLU CG C 36.340 0.3 1 725 61 61 GLU N N 122.745 0.3 1 726 62 62 LEU H H 9.040 0.02 1 727 62 62 LEU HA H 4.625 0.02 1 728 62 62 LEU HB2 H 1.177 0.02 2 729 62 62 LEU HB3 H 1.714 0.02 2 730 62 62 LEU HG H 1.333 0.02 1 731 62 62 LEU HD1 H 0.369 0.02 1 732 62 62 LEU HD2 H 0.553 0.02 1 733 62 62 LEU C C 175.573 0.3 1 734 62 62 LEU CA C 54.970 0.3 1 735 62 62 LEU CB C 43.360 0.3 1 736 62 62 LEU CG C 27.634 0.3 1 737 62 62 LEU CD1 C 25.954 0.3 1 738 62 62 LEU CD2 C 24.544 0.3 1 739 62 62 LEU N N 127.983 0.3 1 740 63 63 HIS H H 9.155 0.02 1 741 63 63 HIS HA H 4.730 0.02 1 742 63 63 HIS HB2 H 2.360 0.02 2 743 63 63 HIS HB3 H 2.742 0.02 2 744 63 63 HIS HD2 H 6.752 0.02 1 745 63 63 HIS C C 172.562 0.3 1 746 63 63 HIS CA C 55.636 0.3 1 747 63 63 HIS CB C 33.609 0.3 1 748 63 63 HIS CD2 C 118.370 0.3 1 749 63 63 HIS N N 126.617 0.3 1 750 64 64 ASP H H 8.221 0.02 1 751 64 64 ASP HA H 4.955 0.02 1 752 64 64 ASP HB2 H 2.403 0.02 2 753 64 64 ASP HB3 H 2.541 0.02 2 754 64 64 ASP C C 175.202 0.3 1 755 64 64 ASP CA C 53.112 0.3 1 756 64 64 ASP CB C 42.384 0.3 1 757 64 64 ASP N N 121.982 0.3 1 758 65 65 LYS H H 8.309 0.02 1 759 65 65 LYS HA H 4.351 0.02 1 760 65 65 LYS HB2 H 1.534 0.02 2 761 65 65 LYS HB3 H 1.707 0.02 2 762 65 65 LYS HG2 H 1.239 0.02 2 763 65 65 LYS HG3 H 1.128 0.02 2 764 65 65 LYS HD2 H 1.472 0.02 1 765 65 65 LYS HD3 H 1.472 0.02 1 766 65 65 LYS HE2 H 2.694 0.02 1 767 65 65 LYS HE3 H 2.694 0.02 1 768 65 65 LYS C C 175.551 0.3 1 769 65 65 LYS CA C 55.398 0.3 1 770 65 65 LYS CB C 34.057 0.3 1 771 65 65 LYS CG C 24.786 0.3 1 772 65 65 LYS CD C 29.214 0.3 1 773 65 65 LYS CE C 41.704 0.3 1 774 65 65 LYS N N 123.299 0.3 1 775 66 66 LEU H H 8.973 0.02 1 776 66 66 LEU HA H 3.886 0.02 1 777 66 66 LEU HB2 H 1.610 0.02 1 778 66 66 LEU HB3 H 1.837 0.02 1 779 66 66 LEU HG H 1.538 0.02 1 780 66 66 LEU HD1 H 0.911 0.02 1 781 66 66 LEU HD2 H 0.859 0.02 1 782 66 66 LEU C C 176.511 0.3 1 783 66 66 LEU CA C 56.300 0.3 1 784 66 66 LEU CB C 39.661 0.3 1 785 66 66 LEU CG C 27.224 0.3 1 786 66 66 LEU CD1 C 25.334 0.3 1 787 66 66 LEU CD2 C 23.525 0.3 1 788 66 66 LEU N N 124.494 0.3 1 789 67 67 ASN H H 8.631 0.02 1 790 67 67 ASN HA H 4.433 0.02 1 791 67 67 ASN HB2 H 2.999 0.02 1 792 67 67 ASN HB3 H 2.999 0.02 1 793 67 67 ASN HD21 H 7.612 0.02 1 794 67 67 ASN HD22 H 6.922 0.02 1 795 67 67 ASN C C 174.220 0.3 1 796 67 67 ASN CA C 54.288 0.3 1 797 67 67 ASN CB C 38.014 0.3 1 798 67 67 ASN N N 114.127 0.3 1 799 67 67 ASN ND2 N 113.292 0.3 1 800 68 68 GLU H H 7.890 0.02 1 801 68 68 GLU HA H 4.563 0.02 1 802 68 68 GLU HB2 H 2.117 0.02 2 803 68 68 GLU HB3 H 2.039 0.02 2 804 68 68 GLU HG2 H 2.298 0.02 2 805 68 68 GLU HG3 H 2.224 0.02 2 806 68 68 GLU C C 174.504 0.3 1 807 68 68 GLU CA C 54.986 0.3 1 808 68 68 GLU CB C 32.419 0.3 1 809 68 68 GLU CG C 36.344 0.3 1 810 68 68 GLU N N 119.201 0.3 1 811 69 69 TYR H H 8.016 0.02 1 812 69 69 TYR HA H 5.418 0.02 1 813 69 69 TYR HB2 H 2.866 0.02 2 814 69 69 TYR HB3 H 3.036 0.02 2 815 69 69 TYR HD1 H 6.992 0.02 1 816 69 69 TYR HD2 H 6.992 0.02 1 817 69 69 TYR HE1 H 6.759 0.02 1 818 69 69 TYR HE2 H 6.759 0.02 1 819 69 69 TYR C C 174.548 0.3 1 820 69 69 TYR CA C 56.291 0.3 1 821 69 69 TYR CB C 39.833 0.3 1 822 69 69 TYR CD1 C 132.498 0.3 1 823 69 69 TYR CE1 C 117.569 0.3 1 824 69 69 TYR N N 119.840 0.3 1 825 70 70 TYR H H 8.592 0.02 1 826 70 70 TYR HA H 4.638 0.02 1 827 70 70 TYR HB2 H 2.846 0.02 2 828 70 70 TYR HB3 H 3.198 0.02 2 829 70 70 TYR HD1 H 6.839 0.02 1 830 70 70 TYR HD2 H 6.839 0.02 1 831 70 70 TYR HE1 H 6.614 0.02 1 832 70 70 TYR HE2 H 6.614 0.02 1 833 70 70 TYR C C 173.107 0.3 1 834 70 70 TYR CA C 56.528 0.3 1 835 70 70 TYR CB C 39.860 0.3 1 836 70 70 TYR CD1 C 132.376 0.3 1 837 70 70 TYR CE1 C 117.672 0.3 1 838 70 70 TYR N N 116.695 0.3 1 839 71 71 VAL H H 8.669 0.02 1 840 71 71 VAL HA H 4.717 0.02 1 841 71 71 VAL HB H 2.126 0.02 1 842 71 71 VAL HG1 H 0.942 0.02 1 843 71 71 VAL HG2 H 0.374 0.02 1 844 71 71 VAL C C 175.900 0.3 1 845 71 71 VAL CA C 61.180 0.3 1 846 71 71 VAL CB C 33.676 0.3 1 847 71 71 VAL CG1 C 22.333 0.3 1 848 71 71 VAL CG2 C 21.945 0.3 1 849 71 71 VAL N N 119.228 0.3 1 850 72 72 LYS H H 9.515 0.02 1 851 72 72 LYS HA H 4.676 0.02 1 852 72 72 LYS HB2 H 1.768 0.02 1 853 72 72 LYS HB3 H 1.675 0.02 1 854 72 72 LYS HG2 H 1.414 0.02 1 855 72 72 LYS HG3 H 1.414 0.02 1 856 72 72 LYS HD2 H 1.423 0.02 2 857 72 72 LYS HD3 H 1.309 0.02 2 858 72 72 LYS HE2 H 2.613 0.02 2 859 72 72 LYS HE3 H 2.466 0.02 2 860 72 72 LYS C C 174.417 0.3 1 861 72 72 LYS CA C 55.770 0.3 1 862 72 72 LYS CB C 35.434 0.3 1 863 72 72 LYS CG C 26.208 0.3 1 864 72 72 LYS CD C 29.838 0.3 1 865 72 72 LYS CE C 41.535 0.3 1 866 72 72 LYS N N 127.007 0.3 1 867 73 73 VAL H H 8.496 0.02 1 868 73 73 VAL HA H 4.360 0.02 1 869 73 73 VAL HB H 1.943 0.02 1 870 73 73 VAL HG1 H 0.617 0.02 1 871 73 73 VAL HG2 H 0.791 0.02 1 872 73 73 VAL C C 174.678 0.3 1 873 73 73 VAL CA C 61.376 0.3 1 874 73 73 VAL CB C 31.485 0.3 1 875 73 73 VAL CG1 C 22.277 0.3 1 876 73 73 VAL CG2 C 20.831 0.3 1 877 73 73 VAL N N 123.494 0.3 1 878 74 74 ILE H H 9.143 0.02 1 879 74 74 ILE HA H 4.756 0.02 1 880 74 74 ILE HB H 1.477 0.02 1 881 74 74 ILE HG12 H 1.279 0.02 2 882 74 74 ILE HG13 H 0.821 0.02 2 883 74 74 ILE HG2 H 0.622 0.02 1 884 74 74 ILE HD1 H 0.663 0.02 1 885 74 74 ILE C C 175.508 0.3 1 886 74 74 ILE CA C 59.395 0.3 1 887 74 74 ILE CB C 41.715 0.3 1 888 74 74 ILE CG1 C 28.073 0.3 1 889 74 74 ILE CG2 C 17.758 0.3 1 890 74 74 ILE CD1 C 14.603 0.3 1 891 74 74 ILE N N 127.429 0.3 1 892 75 75 GLU H H 8.715 0.02 1 893 75 75 GLU HA H 4.702 0.02 1 894 75 75 GLU HB2 H 1.913 0.02 1 895 75 75 GLU HB3 H 2.319 0.02 1 896 75 75 GLU HG2 H 2.448 0.02 1 897 75 75 GLU HG3 H 2.448 0.02 1 898 75 75 GLU C C 177.450 0.3 1 899 75 75 GLU CA C 55.991 0.3 1 900 75 75 GLU CB C 30.544 0.3 1 901 75 75 GLU CG C 36.679 0.3 1 902 75 75 GLU N N 128.293 0.3 1 903 76 76 ASP H H 8.300 0.02 1 904 76 76 ASP HA H 4.233 0.02 1 905 76 76 ASP HB2 H 2.432 0.02 2 906 76 76 ASP HB3 H 2.749 0.02 2 907 76 76 ASP C C 177.864 0.3 1 908 76 76 ASP CA C 56.330 0.3 1 909 76 76 ASP CB C 41.103 0.3 1 910 76 76 ASP N N 126.461 0.3 1 911 77 77 SER H H 8.704 0.02 1 912 77 77 SER HA H 4.290 0.02 1 913 77 77 SER HB2 H 3.958 0.02 1 914 77 77 SER HB3 H 3.958 0.02 1 915 77 77 SER C C 176.381 0.3 1 916 77 77 SER CA C 60.559 0.3 1 917 77 77 SER CB C 62.630 0.3 1 918 77 77 SER N N 114.166 0.3 1 919 78 78 THR H H 7.770 0.02 1 920 78 78 THR HA H 4.370 0.02 1 921 78 78 THR HB H 4.334 0.02 1 922 78 78 THR HG2 H 1.187 0.02 1 923 78 78 THR C C 176.053 0.3 1 924 78 78 THR CA C 61.291 0.3 1 925 78 78 THR CB C 70.283 0.3 1 926 78 78 THR CG2 C 21.656 0.3 1 927 78 78 THR N N 110.087 0.3 1 928 79 79 ASN H H 8.332 0.02 1 929 79 79 ASN HA H 4.292 0.02 1 930 79 79 ASN HB2 H 2.886 0.02 2 931 79 79 ASN HB3 H 3.035 0.02 2 932 79 79 ASN HD21 H 7.421 0.02 2 933 79 79 ASN HD22 H 6.750 0.02 2 934 79 79 ASN C C 174.046 0.3 1 935 79 79 ASN CA C 54.722 0.3 1 936 79 79 ASN CB C 37.785 0.3 1 937 79 79 ASN N N 117.353 0.3 1 938 79 79 ASN ND2 N 112.412 0.3 1 939 80 80 GLU H H 7.811 0.02 1 940 80 80 GLU HA H 4.217 0.02 1 941 80 80 GLU HB2 H 1.830 0.02 1 942 80 80 GLU HB3 H 1.830 0.02 1 943 80 80 GLU HG2 H 2.202 0.02 2 944 80 80 GLU HG3 H 2.071 0.02 2 945 80 80 GLU C C 175.639 0.3 1 946 80 80 GLU CA C 55.993 0.3 1 947 80 80 GLU CB C 30.961 0.3 1 948 80 80 GLU CG C 36.136 0.3 1 949 80 80 GLU N N 118.859 0.3 1 950 81 81 VAL H H 8.631 0.02 1 951 81 81 VAL HA H 4.110 0.02 1 952 81 81 VAL HB H 2.004 0.02 1 953 81 81 VAL HG1 H 0.934 0.02 1 954 81 81 VAL HG2 H 0.816 0.02 1 955 81 81 VAL C C 176.839 0.3 1 956 81 81 VAL CA C 62.305 0.3 1 957 81 81 VAL CB C 31.334 0.3 1 958 81 81 VAL CG1 C 22.388 0.3 1 959 81 81 VAL CG2 C 21.868 0.3 1 960 81 81 VAL N N 124.119 0.3 1 961 82 82 ILE H H 9.002 0.02 1 962 82 82 ILE HA H 4.196 0.02 1 963 82 82 ILE HB H 1.709 0.02 1 964 82 82 ILE HG12 H 1.186 0.02 2 965 82 82 ILE HG13 H 1.056 0.02 2 966 82 82 ILE HG2 H 0.775 0.02 1 967 82 82 ILE HD1 H 0.710 0.02 1 968 82 82 ILE C C 176.424 0.3 1 969 82 82 ILE CA C 61.264 0.3 1 970 82 82 ILE CB C 38.826 0.3 1 971 82 82 ILE CG1 C 26.817 0.3 1 972 82 82 ILE CG2 C 18.331 0.3 1 973 82 82 ILE CD1 C 13.572 0.3 1 974 82 82 ILE N N 125.848 0.3 1 975 83 83 ARG H H 7.480 0.02 1 976 83 83 ARG HA H 4.419 0.02 1 977 83 83 ARG HB2 H 1.224 0.02 1 978 83 83 ARG HB3 H 1.391 0.02 1 979 83 83 ARG HG2 H 1.139 0.02 2 980 83 83 ARG HG3 H 0.906 0.02 2 981 83 83 ARG HD2 H 2.591 0.02 2 982 83 83 ARG HD3 H 2.081 0.02 2 983 83 83 ARG HE H 6.379 0.02 1 984 83 83 ARG C C 173.325 0.3 1 985 83 83 ARG CA C 54.749 0.3 1 986 83 83 ARG CB C 35.722 0.3 1 987 83 83 ARG CG C 27.830 0.3 1 988 83 83 ARG CD C 42.657 0.3 1 989 83 83 ARG N N 117.874 0.3 1 990 83 83 ARG NE N 83.124 0.3 1 991 84 84 GLU H H 8.401 0.02 1 992 84 84 GLU HA H 5.170 0.02 1 993 84 84 GLU HB2 H 1.810 0.02 2 994 84 84 GLU HB3 H 1.739 0.02 2 995 84 84 GLU HG2 H 2.123 0.02 2 996 84 84 GLU HG3 H 2.002 0.02 2 997 84 84 GLU C C 175.682 0.3 1 998 84 84 GLU CA C 54.718 0.3 1 999 84 84 GLU CB C 32.397 0.3 1 1000 84 84 GLU CG C 36.999 0.3 1 1001 84 84 GLU N N 119.846 0.3 1 1002 85 85 ILE H H 9.796 0.02 1 1003 85 85 ILE HA H 4.767 0.02 1 1004 85 85 ILE HB H 2.024 0.02 1 1005 85 85 ILE HG12 H 1.194 0.02 2 1006 85 85 ILE HG13 H 0.927 0.02 2 1007 85 85 ILE HG2 H 1.268 0.02 1 1008 85 85 ILE HD1 H 0.267 0.02 1 1009 85 85 ILE CA C 57.970 0.3 1 1010 85 85 ILE CB C 40.887 0.3 1 1011 85 85 ILE CG1 C 26.621 0.3 1 1012 85 85 ILE CG2 C 16.341 0.3 1 1013 85 85 ILE CD1 C 12.956 0.3 1 1014 85 85 ILE N N 126.031 0.3 1 1015 86 86 PRO HA H 4.781 0.02 1 1016 86 86 PRO HB2 H 2.479 0.02 1 1017 86 86 PRO HB3 H 2.240 0.02 1 1018 86 86 PRO HG2 H 2.291 0.02 2 1019 86 86 PRO HG3 H 1.984 0.02 2 1020 86 86 PRO HD2 H 4.103 0.02 2 1021 86 86 PRO HD3 H 3.982 0.02 2 1022 86 86 PRO CA C 61.000 0.3 1 1023 86 86 PRO CB C 31.064 0.3 1 1024 86 86 PRO CG C 27.137 0.3 1 1025 86 86 PRO CD C 51.245 0.3 1 1026 87 87 PRO HA H 4.308 0.02 1 1027 87 87 PRO HB2 H 2.377 0.02 2 1028 87 87 PRO HB3 H 2.069 0.02 2 1029 87 87 PRO HG2 H 2.057 0.02 2 1030 87 87 PRO HG3 H 1.767 0.02 2 1031 87 87 PRO HD2 H 3.786 0.02 1 1032 87 87 PRO HD3 H 3.719 0.02 1 1033 87 87 PRO C C 179.086 0.3 1 1034 87 87 PRO CA C 65.971 0.3 1 1035 87 87 PRO CB C 31.789 0.3 1 1036 87 87 PRO CG C 28.691 0.3 1 1037 87 87 PRO CD C 50.412 0.3 1 1038 88 88 LYS H H 8.703 0.02 1 1039 88 88 LYS HA H 4.307 0.02 1 1040 88 88 LYS HB2 H 2.013 0.02 2 1041 88 88 LYS HB3 H 1.933 0.02 2 1042 88 88 LYS HG2 H 1.499 0.02 1 1043 88 88 LYS HG3 H 1.499 0.02 1 1044 88 88 LYS HD2 H 1.756 0.02 1 1045 88 88 LYS HD3 H 1.756 0.02 1 1046 88 88 LYS HE2 H 3.016 0.02 1 1047 88 88 LYS HE3 H 3.016 0.02 1 1048 88 88 LYS C C 177.493 0.3 1 1049 88 88 LYS CA C 58.689 0.3 1 1050 88 88 LYS CB C 32.203 0.3 1 1051 88 88 LYS CG C 25.796 0.3 1 1052 88 88 LYS CD C 29.521 0.3 1 1053 88 88 LYS CE C 42.066 0.3 1 1054 88 88 LYS N N 114.363 0.3 1 1055 89 89 ARG H H 7.805 0.02 1 1056 89 89 ARG HA H 4.874 0.02 1 1057 89 89 ARG HB2 H 2.804 0.02 2 1058 89 89 ARG HB3 H 1.953 0.02 2 1059 89 89 ARG HG2 H 1.591 0.02 2 1060 89 89 ARG HG3 H 1.853 0.02 2 1061 89 89 ARG HD2 H 3.250 0.02 2 1062 89 89 ARG HD3 H 3.200 0.02 2 1063 89 89 ARG HE H 7.531 0.02 1 1064 89 89 ARG C C 177.079 0.3 1 1065 89 89 ARG CA C 55.370 0.3 1 1066 89 89 ARG CB C 31.376 0.3 1 1067 89 89 ARG CG C 27.032 0.3 1 1068 89 89 ARG CD C 42.551 0.3 1 1069 89 89 ARG N N 115.754 0.3 1 1070 89 89 ARG NE N 83.701 0.3 1 1071 90 90 TRP H H 7.978 0.02 1 1072 90 90 TRP HA H 4.443 0.02 1 1073 90 90 TRP HB2 H 3.354 0.02 1 1074 90 90 TRP HB3 H 3.298 0.02 1 1075 90 90 TRP HD1 H 6.712 0.02 1 1076 90 90 TRP HE1 H 9.187 0.02 1 1077 90 90 TRP HE3 H 7.384 0.02 1 1078 90 90 TRP HZ2 H 7.104 0.02 1 1079 90 90 TRP HZ3 H 6.747 0.02 1 1080 90 90 TRP HH2 H 6.638 0.02 1 1081 90 90 TRP C C 176.795 0.3 1 1082 90 90 TRP CA C 60.487 0.3 1 1083 90 90 TRP CB C 29.082 0.3 1 1084 90 90 TRP CD1 C 125.500 0.3 1 1085 90 90 TRP CE3 C 120.178 0.3 1 1086 90 90 TRP CZ2 C 112.897 0.3 1 1087 90 90 TRP CZ3 C 121.617 0.3 1 1088 90 90 TRP CH2 C 122.526 0.3 1 1089 90 90 TRP N N 121.383 0.3 1 1090 90 90 TRP NE1 N 125.918 0.3 1 1091 91 91 LEU H H 8.680 0.02 1 1092 91 91 LEU HA H 3.883 0.02 1 1093 91 91 LEU HB2 H 1.522 0.02 2 1094 91 91 LEU HB3 H 1.896 0.02 2 1095 91 91 LEU HG H 1.892 0.02 1 1096 91 91 LEU HD1 H 0.943 0.02 1 1097 91 91 LEU HD2 H 0.843 0.02 1 1098 91 91 LEU C C 179.894 0.3 1 1099 91 91 LEU CA C 58.066 0.3 1 1100 91 91 LEU CB C 40.072 0.3 1 1101 91 91 LEU CG C 27.424 0.3 1 1102 91 91 LEU CD1 C 25.484 0.3 1 1103 91 91 LEU CD2 C 22.877 0.3 1 1104 91 91 LEU N N 116.512 0.3 1 1105 92 92 ASP H H 7.770 0.02 1 1106 92 92 ASP HA H 4.499 0.02 1 1107 92 92 ASP HB2 H 2.870 0.02 2 1108 92 92 ASP HB3 H 3.089 0.02 2 1109 92 92 ASP C C 179.196 0.3 1 1110 92 92 ASP CA C 57.039 0.3 1 1111 92 92 ASP CB C 40.498 0.3 1 1112 92 92 ASP N N 120.225 0.3 1 1113 93 93 PHE H H 7.940 0.02 1 1114 93 93 PHE HA H 3.828 0.02 1 1115 93 93 PHE HB2 H 2.705 0.02 1 1116 93 93 PHE HB3 H 2.953 0.02 1 1117 93 93 PHE HD1 H 5.958 0.02 1 1118 93 93 PHE HD2 H 5.958 0.02 1 1119 93 93 PHE HE1 H 6.186 0.02 1 1120 93 93 PHE HE2 H 6.186 0.02 1 1121 93 93 PHE HZ H 6.651 0.02 1 1122 93 93 PHE C C 175.311 0.3 1 1123 93 93 PHE CA C 61.590 0.3 1 1124 93 93 PHE CB C 38.431 0.3 1 1125 93 93 PHE CD1 C 129.900 0.3 1 1126 93 93 PHE CE1 C 130.175 0.3 1 1127 93 93 PHE CZ C 128.208 0.3 1 1128 93 93 PHE N N 122.565 0.3 1 1129 94 94 TYR H H 8.956 0.02 1 1130 94 94 TYR HA H 3.072 0.02 1 1131 94 94 TYR HB2 H 1.967 0.02 1 1132 94 94 TYR HB3 H 2.598 0.02 1 1133 94 94 TYR HD1 H 6.835 0.02 1 1134 94 94 TYR HD2 H 6.835 0.02 1 1135 94 94 TYR HE1 H 6.793 0.02 1 1136 94 94 TYR HE2 H 6.793 0.02 1 1137 94 94 TYR C C 178.126 0.3 1 1138 94 94 TYR CA C 61.385 0.3 1 1139 94 94 TYR CB C 38.605 0.3 1 1140 94 94 TYR CD1 C 131.768 0.3 1 1141 94 94 TYR CE1 C 118.001 0.3 1 1142 94 94 TYR N N 120.611 0.3 1 1143 95 95 ALA H H 8.242 0.02 1 1144 95 95 ALA HA H 3.929 0.02 1 1145 95 95 ALA HB H 1.482 0.02 1 1146 95 95 ALA C C 179.414 0.3 1 1147 95 95 ALA CA C 54.755 0.3 1 1148 95 95 ALA CB C 18.339 0.3 1 1149 95 95 ALA N N 121.714 0.3 1 1150 96 96 ALA H H 7.316 0.02 1 1151 96 96 ALA HA H 3.979 0.02 1 1152 96 96 ALA HB H 1.326 0.02 1 1153 96 96 ALA C C 180.330 0.3 1 1154 96 96 ALA CA C 54.663 0.3 1 1155 96 96 ALA CB C 17.994 0.3 1 1156 96 96 ALA N N 120.403 0.3 1 1157 97 97 MET H H 8.304 0.02 1 1158 97 97 MET HA H 3.925 0.02 1 1159 97 97 MET HB2 H 1.338 0.02 1 1160 97 97 MET HB3 H 1.338 0.02 1 1161 97 97 MET HG2 H 1.602 0.02 2 1162 97 97 MET HG3 H 1.698 0.02 2 1163 97 97 MET HE H 1.919 0.02 1 1164 97 97 MET C C 177.886 0.3 1 1165 97 97 MET CA C 56.827 0.3 1 1166 97 97 MET CB C 31.577 0.3 1 1167 97 97 MET CG C 32.197 0.3 1 1168 97 97 MET CE C 17.918 0.3 1 1169 97 97 MET N N 118.455 0.3 1 1170 98 98 THR H H 8.136 0.02 1 1171 98 98 THR HA H 3.523 0.02 1 1172 98 98 THR HB H 3.972 0.02 1 1173 98 98 THR HG2 H 0.766 0.02 1 1174 98 98 THR C C 177.297 0.3 1 1175 98 98 THR CA C 66.148 0.3 1 1176 98 98 THR CB C 68.097 0.3 1 1177 98 98 THR CG2 C 21.532 0.3 1 1178 98 98 THR N N 112.804 0.3 1 1179 99 99 GLU H H 7.717 0.02 1 1180 99 99 GLU HA H 3.986 0.02 1 1181 99 99 GLU HB2 H 2.018 0.02 1 1182 99 99 GLU HB3 H 2.018 0.02 1 1183 99 99 GLU HG2 H 2.352 0.02 2 1184 99 99 GLU HG3 H 2.165 0.02 2 1185 99 99 GLU C C 178.694 0.3 1 1186 99 99 GLU CA C 58.910 0.3 1 1187 99 99 GLU CB C 29.537 0.3 1 1188 99 99 GLU CG C 36.345 0.3 1 1189 99 99 GLU N N 121.882 0.3 1 1190 100 100 PHE H H 7.834 0.02 1 1191 100 100 PHE HA H 4.328 0.02 1 1192 100 100 PHE HB2 H 2.898 0.02 1 1193 100 100 PHE HB3 H 3.134 0.02 1 1194 100 100 PHE HD1 H 7.079 0.02 1 1195 100 100 PHE HD2 H 7.079 0.02 1 1196 100 100 PHE HE1 H 7.267 0.02 1 1197 100 100 PHE HE2 H 7.267 0.02 1 1198 100 100 PHE HZ H 7.383 0.02 1 1199 100 100 PHE C C 176.926 0.3 1 1200 100 100 PHE CA C 60.290 0.3 1 1201 100 100 PHE CB C 40.279 0.3 1 1202 100 100 PHE CD1 C 131.230 0.3 1 1203 100 100 PHE CE1 C 130.293 0.3 1 1204 100 100 PHE CZ C 128.885 0.3 1 1205 100 100 PHE N N 120.711 0.3 1 1206 101 101 LEU H H 8.478 0.02 1 1207 101 101 LEU HA H 3.909 0.02 1 1208 101 101 LEU HB2 H 1.380 0.02 1 1209 101 101 LEU HB3 H 1.731 0.02 1 1210 101 101 LEU HG H 1.919 0.02 1 1211 101 101 LEU HD1 H 0.726 0.02 1 1212 101 101 LEU HD2 H 0.675 0.02 1 1213 101 101 LEU C C 178.454 0.3 1 1214 101 101 LEU CA C 56.077 0.3 1 1215 101 101 LEU CB C 41.393 0.3 1 1216 101 101 LEU CG C 27.246 0.3 1 1217 101 101 LEU CD1 C 26.606 0.3 1 1218 101 101 LEU CD2 C 22.901 0.3 1 1219 101 101 LEU N N 115.346 0.3 1 1220 102 102 GLY H H 7.618 0.02 1 1221 102 102 GLY HA2 H 3.904 0.02 1 1222 102 102 GLY HA3 H 3.826 0.02 1 1223 102 102 GLY C C 174.940 0.3 1 1224 102 102 GLY CA C 46.288 0.3 1 1225 102 102 GLY N N 106.343 0.3 1 1226 103 103 LEU H H 7.509 0.02 1 1227 103 103 LEU HA H 4.086 0.02 1 1228 103 103 LEU HB2 H 1.338 0.02 1 1229 103 103 LEU HB3 H 1.050 0.02 1 1230 103 103 LEU HG H 1.570 0.02 1 1231 103 103 LEU HD1 H 0.771 0.02 1 1232 103 103 LEU HD2 H 0.719 0.02 1 1233 103 103 LEU C C 176.948 0.3 1 1234 103 103 LEU CA C 55.173 0.3 1 1235 103 103 LEU CB C 41.923 0.3 1 1236 103 103 LEU CG C 26.824 0.3 1 1237 103 103 LEU CD1 C 25.371 0.3 1 1238 103 103 LEU CD2 C 22.958 0.3 1 1239 103 103 LEU N N 118.664 0.3 1 1240 104 104 PHE H H 7.937 0.02 1 1241 104 104 PHE HA H 4.589 0.02 1 1242 104 104 PHE HB2 H 2.838 0.02 2 1243 104 104 PHE HB3 H 3.048 0.02 2 1244 104 104 PHE HD1 H 7.050 0.02 1 1245 104 104 PHE HD2 H 7.050 0.02 1 1246 104 104 PHE HE1 H 6.891 0.02 1 1247 104 104 PHE HE2 H 6.891 0.02 1 1248 104 104 PHE HZ H 7.142 0.02 1 1249 104 104 PHE C C 175.246 0.3 1 1250 104 104 PHE CA C 57.364 0.3 1 1251 104 104 PHE CB C 40.277 0.3 1 1252 104 104 PHE CD1 C 131.149 0.3 1 1253 104 104 PHE CE1 C 130.945 0.3 1 1254 104 104 PHE CZ C 129.282 0.3 1 1255 104 104 PHE N N 117.483 0.3 1 1256 105 105 VAL H H 7.782 0.02 1 1257 105 105 VAL HA H 4.181 0.02 1 1258 105 105 VAL HB H 2.016 0.02 1 1259 105 105 VAL HG1 H 0.895 0.02 1 1260 105 105 VAL HG2 H 0.879 0.02 1 1261 105 105 VAL C C 174.962 0.3 1 1262 105 105 VAL CA C 61.259 0.3 1 1263 105 105 VAL CB C 33.650 0.3 1 1264 105 105 VAL CG1 C 21.488 0.3 1 1265 105 105 VAL CG2 C 20.822 0.3 1 1266 105 105 VAL N N 119.250 0.3 1 1267 106 106 ASP H H 8.309 0.02 1 1268 106 106 ASP HA H 4.584 0.02 1 1269 106 106 ASP HB2 H 2.727 0.02 2 1270 106 106 ASP HB3 H 2.611 0.02 2 1271 106 106 ASP C C 176.533 0.3 1 1272 106 106 ASP CA C 53.931 0.3 1 1273 106 106 ASP CB C 41.519 0.3 1 1274 106 106 ASP N N 123.885 0.3 1 1275 107 107 GLU H H 8.619 0.02 1 1276 107 107 GLU HA H 4.110 0.02 1 1277 107 107 GLU HB2 H 2.063 0.02 2 1278 107 107 GLU HB3 H 1.999 0.02 2 1279 107 107 GLU HG2 H 2.290 0.02 2 1280 107 107 GLU HG3 H 2.233 0.02 2 1281 107 107 GLU C C 177.275 0.3 1 1282 107 107 GLU CA C 57.451 0.3 1 1283 107 107 GLU CB C 29.932 0.3 1 1284 107 107 GLU CG C 36.139 0.3 1 1285 107 107 GLU N N 123.319 0.3 1 1286 108 108 LYS H H 8.361 0.02 1 1287 108 108 LYS HA H 4.194 0.02 1 1288 108 108 LYS HB2 H 1.819 0.02 1 1289 108 108 LYS HB3 H 1.819 0.02 1 1290 108 108 LYS HG2 H 1.459 0.02 2 1291 108 108 LYS HG3 H 1.409 0.02 2 1292 108 108 LYS HD2 H 1.666 0.02 1 1293 108 108 LYS HD3 H 1.666 0.02 1 1294 108 108 LYS HE2 H 2.989 0.02 1 1295 108 108 LYS HE3 H 2.989 0.02 1 1296 108 108 LYS C C 177.384 0.3 1 1297 108 108 LYS CA C 56.834 0.3 1 1298 108 108 LYS CB C 32.052 0.3 1 1299 108 108 LYS CG C 25.051 0.3 1 1300 108 108 LYS CD C 28.932 0.3 1 1301 108 108 LYS CE C 42.056 0.3 1 1302 108 108 LYS N N 120.372 0.3 1 1303 109 109 LYS H H 7.989 0.02 1 1304 109 109 LYS HA H 4.221 0.02 1 1305 109 109 LYS HB2 H 1.835 0.02 2 1306 109 109 LYS HB3 H 1.776 0.02 2 1307 109 109 LYS HG2 H 1.443 0.02 2 1308 109 109 LYS HG3 H 1.360 0.02 2 1309 109 109 LYS HD2 H 1.665 0.02 1 1310 109 109 LYS HD3 H 1.665 0.02 1 1311 109 109 LYS HE2 H 2.980 0.02 1 1312 109 109 LYS HE3 H 2.980 0.02 1 1313 109 109 LYS C C 176.752 0.3 1 1314 109 109 LYS CA C 56.417 0.3 1 1315 109 109 LYS CB C 32.619 0.3 1 1316 109 109 LYS CG C 25.186 0.3 1 1317 109 109 LYS CD C 29.076 0.3 1 1318 109 109 LYS CE C 42.120 0.3 1 1319 109 109 LYS N N 120.225 0.3 1 1320 110 110 LEU H H 7.916 0.02 1 1321 110 110 LEU HA H 4.255 0.02 1 1322 110 110 LEU HB2 H 1.604 0.02 2 1323 110 110 LEU HB3 H 1.483 0.02 2 1324 110 110 LEU HG H 1.551 0.02 1 1325 110 110 LEU HD1 H 0.845 0.02 1 1326 110 110 LEU HD2 H 0.787 0.02 1 1327 110 110 LEU C C 177.253 0.3 1 1328 110 110 LEU CA C 54.865 0.3 1 1329 110 110 LEU CB C 42.135 0.3 1 1330 110 110 LEU CG C 27.029 0.3 1 1331 110 110 LEU CD1 C 25.371 0.3 1 1332 110 110 LEU CD2 C 23.511 0.3 1 1333 110 110 LEU N N 121.196 0.3 1 1334 111 111 GLU H H 8.159 0.02 1 1335 111 111 GLU HA H 4.152 0.02 1 1336 111 111 GLU HB2 H 1.892 0.02 1 1337 111 111 GLU HB3 H 1.892 0.02 1 1338 111 111 GLU HG2 H 2.202 0.02 2 1339 111 111 GLU HG3 H 2.126 0.02 2 1340 111 111 GLU C C 176.381 0.3 1 1341 111 111 GLU CA C 56.445 0.3 1 1342 111 111 GLU CB C 30.154 0.3 1 1343 111 111 GLU CG C 36.132 0.3 1 1344 111 111 GLU N N 120.667 0.3 1 1345 112 112 HIS H H 8.277 0.02 1 1346 112 112 HIS HA H 4.548 0.02 1 1347 112 112 HIS HB2 H 3.058 0.02 2 1348 112 112 HIS HB3 H 2.998 0.02 2 1349 112 112 HIS HD2 H 6.984 0.02 1 1350 112 112 HIS CA C 55.732 0.3 1 1351 112 112 HIS CB C 30.137 0.3 1 1352 112 112 HIS CD2 C 119.147 0.3 1 1353 112 112 HIS N N 119.237 0.3 1 stop_ save_ save_15N _Saveframe_category spectral_peak_list _Experiment_label $3D_15N-,_13Cali-,_13Caro-resolved_NOESY _Number_of_spectral_dimensions 3 _Sample_label $NC _Sample_conditions_label $conditions_1 _Text_data_format text _Text_data ; # Number of dimensions 3 #INAME 1 H #INAME 2 N #INAME 3 H 2 7.000 116.689 2.347 3 U 2.137E+003 0.000E+000 - 0 4268 4269 4140 3 7.000 116.689 8.876 4 U 3.138E+003 0.000E+000 - 0 4268 4269 39 #VC 0.17 4268 4269 211 #VC 0.83 4 7.000 116.689 2.496 3 U 1.598E+004 0.000E+000 - 0 4268 4269 4147 5 7.000 116.689 2.133 3 U 1.005E+003 0.000E+000 - 0 4268 4269 4143 6 7.000 116.689 8.138 3 U 1.222E+005 0.000E+000 - 0 4268 4269 4267 7 7.000 116.689 4.128 3 U 2.017E+003 0.000E+000 - 0 4268 4269 4137 9 7.569 112.404 2.385 3 U 1.629E+004 0.000E+000 - 0 4276 4278 3245 10 7.569 112.404 8.256 3 U 4.982E+003 0.000E+000 - 0 4276 4278 121 11 7.569 112.404 6.890 3 U 3.980E+005 0.000E+000 - 0 4276 4278 4277 16 8.366 120.024 1.928 3 U 2.590E+004 0.000E+000 - 0 450 451 3060 18 8.366 120.024 8.045 3 U 1.720E+004 0.000E+000 - 0 450 451 137 19 8.366 120.024 7.471 3 U 1.215E+004 0.000E+000 - 0 450 451 325 20 8.366 120.024 4.186 3 U 2.066E+004 0.000E+000 - 0 450 451 2919 21 8.366 120.024 1.486 3 U 1.843E+004 0.000E+000 - 0 450 451 3024 #VC 0.75 450 451 3410 #VC 0.25 22 8.366 120.024 1.835 9 U 4.000E+002 0.000E+000 - 0 450 451 3436 23 8.366 120.024 1.997 3 U 2.741E+004 0.000E+000 - 0 450 451 2985 24 8.366 120.024 0.860 4 U 1.112E+004 0.000E+000 - 0 450 451 3444 #VC 0.55 450 451 3440 #VC 0.45 25 8.366 120.024 4.112 3 U 2.696E+004 0.000E+000 - 0 450 451 2915 #VC 0.87 450 451 2889 #VC 0.13 27 8.390 121.963 1.957 3 U 8.920E+003 0.000E+000 - 0 679 680 4210 30 8.390 121.963 2.329 4 U 4.415E+003 0.000E+000 - 0 679 680 4220 31 8.390 121.963 2.078 3 U 7.431E+003 0.000E+000 - 0 679 680 2946 35 8.390 121.963 4.391 3 U 6.982E+003 0.000E+000 - 0 679 680 2857 36 6.929 113.779 2.474 3 U 6.283E+003 0.000E+000 - 0 4302 4301 3472 38 6.929 113.779 1.665 3 U 8.643E+002 0.000E+000 - 0 4302 4301 3010 39 6.929 113.779 7.802 3 U 2.916E+005 0.000E+000 - 0 4302 4301 4300 40 6.929 113.779 2.396 3 U 8.431E+003 0.000E+000 - 0 4302 4301 3475 42 6.929 113.779 2.594 3 U 1.352E+003 0.000E+000 - 0 4302 4301 3046 45 8.162 121.396 2.113 3 U 2.388E+004 0.000E+000 - 0 107 108 2939 46 8.162 121.396 1.957 3 U 6.613E+003 0.000E+000 - 0 107 108 4210 47 8.162 121.396 8.640 3 U 4.437E+003 0.000E+000 - 0 107 108 79 48 8.162 121.396 1.046 4 U 2.044E+004 0.000E+000 - 0 107 108 3313 #VC 0.66 107 108 3309 #VC 0.34 49 8.162 121.396 2.078 9 U 4.000E+002 0.000E+000 - 0 107 108 2946 51 8.162 121.396 4.297 3 U 1.241E+004 0.000E+000 - 0 107 108 2849 52 8.162 121.396 4.391 3 U 4.872E+004 0.000E+000 - 0 107 108 2857 54 8.352 121.006 2.626 9 U 4.000E+002 0.000E+000 - 0 0 0 0 55 8.352 121.006 1.845 3 U 8.886E+003 0.000E+000 - 0 115 116 2950 56 8.352 121.006 4.323 3 U 5.681E+004 0.000E+000 - 0 115 116 2861 57 8.352 121.006 1.770 3 U 7.238E+003 0.000E+000 - 0 115 116 3246 58 8.352 121.006 2.726 10 U 4.000E+002 0.000E+000 - 0 0 0 0 59 8.352 121.006 4.589 10 U 4.000E+002 0.000E+000 - 0 0 0 0 61 8.159 120.667 2.202 3 U 7.795E+003 0.000E+000 - 0 123 124 4036 62 8.159 120.667 1.892 3 U 3.991E+004 0.000E+000 - 0 123 124 2968 63 8.159 120.667 1.604 3 U 8.567E+003 0.000E+000 - 0 123 124 2953 64 8.159 120.667 2.126 3 U 5.777E+003 0.000E+000 - 0 123 124 4039 65 8.159 120.667 4.255 4 U 4.249E+004 0.000E+000 - 0 123 124 2864 66 8.159 120.667 7.916 3 U 1.559E+004 0.000E+000 - 0 123 124 111 67 8.159 120.667 1.483 3 U 9.249E+003 0.000E+000 - 0 123 124 4012 68 8.159 120.667 4.152 3 U 2.169E+004 0.000E+000 - 0 123 124 2883 69 8.273 120.604 1.958 3 U 2.941E+004 0.000E+000 - 0 131 132 3278 72 8.273 120.604 2.203 3 U 8.170E+003 0.000E+000 - 0 131 132 3289 74 8.273 120.604 4.289 9 U 4.000E+002 0.000E+000 - 0 131 132 2917 75 8.273 120.604 2.276 3 U 7.738E+003 0.000E+000 - 0 131 132 3286 76 8.273 120.604 8.098 3 U 2.034E+004 0.000E+000 - 0 131 132 67 77 8.273 120.604 2.060 9 U 4.000E+002 0.000E+000 - 0 131 132 2983 79 8.361 120.372 2.033 3 U 1.012E+004 0.000E+000 - 0 139 140 2960 #VC 0.60 139 140 3943 #VC 0.40 84 8.361 120.372 1.666 3 U 2.969E+003 0.000E+000 - 0 139 140 3969 85 8.361 120.372 8.619 3 U 2.972E+004 0.000E+000 - 0 139 140 45 86 8.361 120.372 1.819 3 U 4.493E+004 0.000E+000 - 0 139 140 2961 87 8.361 120.372 7.989 3 U 2.253E+004 0.000E+000 - 0 139 140 147 88 8.361 120.372 1.448 4 U 1.627E+004 0.000E+000 - 0 139 140 3965 #VC 0.55 139 140 3962 #VC 0.45 89 8.361 120.372 4.110 3 U 2.385E+004 0.000E+000 - 0 139 140 2872 90 8.361 120.372 4.194 3 U 3.131E+004 0.000E+000 - 0 139 140 2873 92 8.917 122.167 3.473 3 U 1.102E+004 0.000E+000 - 0 73 74 3047 93 8.917 122.167 4.112 3 U 3.351E+003 0.000E+000 - 0 73 74 2847 95 8.917 122.167 1.939 3 U 1.176E+004 0.000E+000 - 0 73 74 2937 96 8.917 122.167 4.212 3 U 8.692E+003 0.000E+000 - 0 73 74 2895 97 8.917 122.167 9.280 3 U 9.192E+003 0.000E+000 - 0 73 74 205 99 8.917 122.167 3.050 3 U 1.151E+004 0.000E+000 - 0 73 74 3011 100 8.917 122.167 7.222 3 U 1.374E+004 0.000E+000 - 0 73 74 133 #VC 0.75 73 74 4321 #VC 0.25 102 7.770 110.087 4.370 9 U 4.000E+002 0.000E+000 - 0 335 336 2897 103 7.770 110.087 4.290 10 U 4.000E+002 0.000E+000 - 0 335 336 2916 #VC 0.50 335 336 2888 #VC 0.50 104 7.770 110.087 1.187 3 U 1.482E+004 0.000E+000 - 0 335 336 3711 105 7.770 110.087 8.704 3 U 1.407E+004 0.000E+000 - 0 335 336 249 106 7.770 110.087 3.958 3 U 6.781E+003 0.000E+000 - 0 335 336 2982 107 7.770 110.087 8.332 3 U 3.141E+004 0.000E+000 - 0 335 336 209 108 7.770 110.087 4.334 9 U 4.000E+002 0.000E+000 - 0 335 336 2975 110 7.622 113.121 2.840 10 U 4.000E+002 0.000E+000 - 0 0 0 0 112 7.622 113.121 6.914 10 U 4.000E+002 0.000E+000 - 0 0 0 0 113 7.622 113.121 2.760 10 U 4.000E+002 0.000E+000 - 0 0 0 0 115 7.717 121.882 2.352 3 U 6.339E+003 0.000E+000 - 0 97 98 3887 117 7.717 121.882 2.165 3 U 5.873E+003 0.000E+000 - 0 97 98 3890 119 7.717 121.882 2.018 3 U 2.745E+004 0.000E+000 - 0 97 98 2954 120 7.717 121.882 3.523 3 U 3.202E+003 0.000E+000 - 0 97 98 2854 121 7.717 121.882 7.834 3 U 2.073E+004 0.000E+000 - 0 97 98 125 122 7.717 121.882 8.136 3 U 1.032E+004 0.000E+000 - 0 97 98 271 123 7.717 121.882 3.980 4 U 2.552E+004 0.000E+000 - 0 97 98 2943 #VC 0.30 97 98 2865 #VC 0.70 125 8.876 123.933 2.347 3 U 9.113E+003 0.000E+000 - 0 39 40 4140 127 8.876 123.933 2.496 3 U 4.420E+003 0.000E+000 - 0 39 40 4147 128 8.876 123.933 3.654 3 U 4.233E+003 0.000E+000 - 0 39 40 4078 129 8.876 123.933 4.474 3 U 3.881E+003 0.000E+000 - 0 39 40 2835 130 8.876 123.933 2.133 3 U 7.113E+003 0.000E+000 - 0 39 40 4143 131 8.876 123.933 1.384 3 U 1.625E+003 0.000E+000 - 0 39 40 3032 133 8.876 123.933 4.128 3 U 6.283E+003 0.000E+000 - 0 39 40 4137 134 8.876 123.933 2.812 3 U 3.506E+003 0.000E+000 - 0 39 40 4081 135 8.876 123.933 1.180 3 U 1.132E+003 0.000E+000 - 0 39 40 2996 136 7.594 123.326 1.020 3 U 5.448E+003 0.000E+000 - 0 47 48 3123 138 7.594 123.326 1.808 3 U 3.303E+003 0.000E+000 - 0 47 48 2997 139 7.594 123.326 1.388 3 U 4.284E+003 0.000E+000 - 0 47 48 3119 140 7.594 123.326 4.360 9 U 4.000E+002 0.000E+000 - 0 47 48 2908 141 7.594 123.326 1.985 3 U 1.720E+004 0.000E+000 - 0 47 48 3055 142 7.594 123.326 0.656 3 U 5.255E+003 0.000E+000 - 0 47 48 3127 143 7.594 123.326 1.161 3 U 1.411E+004 0.000E+000 - 0 47 48 3019 144 7.594 123.326 4.322 9 U 4.000E+002 0.000E+000 - 0 47 48 2839 145 7.594 123.326 2.152 3 U 2.728E+003 0.000E+000 - 0 47 48 3033 146 9.515 127.007 1.675 3 U 4.795E+003 0.000E+000 - 0 13 14 3637 148 9.515 127.007 4.676 9 U 4.000E+002 0.000E+000 - 0 13 14 2837 150 9.515 127.007 4.717 3 U 2.404E+004 0.000E+000 - 0 13 14 2824 151 9.515 127.007 2.126 4 U 1.607E+003 0.000E+000 - 0 13 14 2926 #VC 0.56 13 14 3784 #VC 0.44 154 9.515 127.007 1.414 4 U 6.886E+003 0.000E+000 - 0 13 14 3645 #VC 0.65 13 14 3652 #VC 0.35 155 9.515 127.007 1.309 3 U 2.208E+003 0.000E+000 - 0 13 14 3655 156 9.515 127.007 1.768 3 U 7.431E+003 0.000E+000 - 0 13 14 2933 #VC 0.60 13 14 2990 #VC 0.40 157 8.478 115.346 1.919 3 U 9.624E+003 0.000E+000 - 0 235 236 3900 159 8.478 115.346 4.328 3 U 1.702E+003 0.000E+000 - 0 235 236 2905 160 8.478 115.346 1.380 3 U 4.920E+003 0.000E+000 - 0 235 236 2989 161 8.478 115.346 3.909 3 U 7.568E+003 0.000E+000 - 0 235 236 2819 #VC 0.70 235 236 2912 #VC 0.30 162 8.478 115.346 3.134 3 U 2.487E+003 0.000E+000 - 0 235 236 3053 163 8.478 115.346 7.618 3 U 6.476E+003 0.000E+000 - 0 235 236 1 164 8.478 115.346 0.703 9 U 4.000E+002 0.000E+000 - 0 0 0 0 165 8.478 115.346 7.834 3 U 5.809E+003 0.000E+000 - 0 235 236 125 167 8.478 115.346 2.898 3 U 4.364E+003 0.000E+000 - 0 235 236 3017 168 8.478 115.346 1.731 3 U 7.568E+003 0.000E+000 - 0 235 236 3025 169 8.352 120.012 1.100 3 U 4.576E+004 0.000E+000 - 0 453 454 2970 170 8.352 120.012 1.338 3 U 1.920E+004 0.000E+000 - 0 453 454 2986 173 8.352 120.012 7.623 3 U 1.573E+004 0.000E+000 - 0 453 454 187 174 8.352 120.012 3.583 4 U 2.086E+004 0.000E+000 - 0 453 454 2914 #VC 0.15 453 454 2920 #VC 0.30 453 454 2887 #VC 0.55 175 8.631 114.127 4.433 3 U 3.095E+004 0.000E+000 - 0 251 252 2886 176 8.631 114.127 3.886 3 U 1.392E+004 0.000E+000 - 0 251 252 2910 177 8.631 114.127 1.837 3 U 9.067E+003 0.000E+000 - 0 251 252 3057 180 8.631 114.127 1.610 3 U 1.126E+004 0.000E+000 - 0 251 252 3021 181 8.631 114.127 2.999 3 U 1.011E+004 0.000E+000 - 0 251 252 2969 182 8.631 114.127 8.973 3 U 8.442E+003 0.000E+000 - 0 251 252 33 183 8.631 114.127 7.890 3 U 1.552E+004 0.000E+000 - 0 251 252 185 193 7.811 118.859 4.217 3 U 1.963E+004 0.000E+000 - 0 191 192 2834 194 7.811 118.859 1.830 3 U 3.966E+004 0.000E+000 - 0 191 192 2931 196 7.811 118.859 2.071 3 U 8.295E+003 0.000E+000 - 0 191 192 3722 197 7.811 118.859 8.631 3 U 4.892E+003 0.000E+000 - 0 191 192 37 198 7.811 118.859 3.035 3 U 2.559E+003 0.000E+000 - 0 191 192 3045 199 7.811 118.859 4.307 3 U 1.975E+004 0.000E+000 - 0 191 192 2888 #VC 0.50 191 192 2975 #VC 0.50 200 7.811 118.859 2.202 3 U 8.181E+003 0.000E+000 - 0 191 192 3719 201 7.811 118.859 2.886 3 U 1.861E+003 0.000E+000 - 0 191 192 3009 202 7.811 118.859 8.332 3 U 2.192E+004 0.000E+000 - 0 191 192 209 203 8.335 118.208 4.687 10 U 4.000E+002 0.000E+000 - 0 0 0 0 205 8.335 118.208 2.638 9 U 4.000E+002 0.000E+000 - 0 0 0 0 206 8.335 118.208 4.592 10 U 4.000E+002 0.000E+000 - 0 0 0 0 208 8.335 118.208 2.838 10 U 4.000E+002 0.000E+000 - 0 0 0 0 209 8.335 118.208 2.727 10 U 4.000E+002 0.000E+000 - 0 0 0 0 211 8.335 118.208 2.763 10 U 4.000E+002 0.000E+000 - 0 0 0 0 212 7.937 117.483 1.338 3 U 4.653E+003 0.000E+000 - 0 207 208 3012 213 7.937 117.483 3.048 3 U 7.602E+003 0.000E+000 - 0 207 208 3044 215 7.937 117.483 7.050 3 U 9.374E+003 0.000E+000 - 0 207 208 4375 216 7.937 117.483 2.838 3 U 1.196E+004 0.000E+000 - 0 207 208 3008 217 7.937 117.483 1.050 3 U 3.487E+003 0.000E+000 - 0 207 208 3048 218 7.937 117.483 4.589 3 U 1.033E+004 0.000E+000 - 0 207 208 2885 219 7.937 117.483 7.509 3 U 1.300E+004 0.000E+000 - 0 207 208 195 221 7.937 117.483 4.086 3 U 1.033E+004 0.000E+000 - 0 207 208 2896 223 7.937 117.483 7.782 3 U 1.486E+004 0.000E+000 - 0 207 208 183 225 8.592 116.695 4.638 3 U 6.564E+003 0.000E+000 - 0 215 216 2884 226 8.592 116.695 5.418 3 U 2.086E+004 0.000E+000 - 0 215 216 2900 228 8.592 116.695 8.016 3 U 1.605E+003 0.000E+000 - 0 215 216 163 229 8.592 116.695 3.036 3 U 3.977E+003 0.000E+000 - 0 215 216 3050 230 8.592 116.695 3.198 3 U 2.583E+003 0.000E+000 - 0 215 216 3043 231 8.592 116.695 2.866 9 U 4.000E+002 0.000E+000 - 0 215 216 3014 232 8.592 116.695 2.846 9 U 4.000E+002 0.000E+000 - 0 215 216 3007 233 8.592 116.695 6.839 3 U 6.195E+003 0.000E+000 - 0 215 216 4323 234 8.680 116.512 0.943 3 U 6.894E+003 0.000E+000 - 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4297 4298 2871 1809 7.514 114.562 7.891 0 U 1.094E+003 0.000E+000 - 0 4297 4298 3 1810 8.263 114.558 0.430 0 U 4.926E+002 0.000E+000 - 0 4299 4298 3375 1811 8.263 114.558 4.570 0 U 9.350E+002 0.000E+000 - 0 4299 4298 2860 1812 8.263 114.558 7.892 0 U 9.378E+002 0.000E+000 - 0 4299 4298 3 1813 8.045 120.421 3.997 0 U 2.829E+003 0.000E+000 - 0 137 138 2843 1814 8.045 120.421 2.252 0 U 1.690E+003 0.000E+000 - 0 137 138 3386 1815 8.045 120.421 2.364 0 U 1.164E+003 0.000E+000 - 0 137 138 2971 1816 8.045 120.421 2.459 0 U 6.241E+002 0.000E+000 - 0 137 138 3383 1817 8.366 120.024 1.596 0 U 3.704E+003 0.000E+000 - 0 450 451 3407 1818 8.366 120.024 1.717 0 U 6.581E+003 0.000E+000 - 0 450 451 4295 #VC 0.60 450 451 3414 #VC 0.40 1819 7.471 111.068 1.818 0 U 4.998E+003 0.000E+000 - 0 325 326 3436 1820 7.471 111.068 2.227 0 U 2.040E+003 0.000E+000 - 0 325 326 4154 1821 7.471 111.068 2.380 0 U 1.901E+003 0.000E+000 - 0 325 326 4151 1822 7.471 111.068 3.610 0 U 1.030E+003 0.000E+000 - 0 325 326 4109 1823 7.471 111.068 8.045 0 U 1.918E+003 0.000E+000 - 0 325 326 137 1824 8.366 120.024 7.755 0 U 2.579E+003 0.000E+000 - 0 450 451 29 1825 7.764 125.685 1.032 0 U 1.233E+003 0.000E+000 - 0 29 30 3458 1826 7.764 125.685 4.112 0 U 4.011E+003 0.000E+000 - 0 29 30 2915 1827 7.940 115.151 2.144 0 U 1.235E+003 0.000E+000 - 0 237 238 2976 1828 7.940 115.151 5.905 0 U 6.281E+002 0.000E+000 - 0 237 238 4548 1829 7.940 115.151 8.734 0 U 1.044E+003 0.000E+000 - 0 237 238 213 1830 7.802 113.779 1.195 0 U 1.652E+003 0.000E+000 - 0 4300 4301 3135 1831 7.802 113.779 2.067 0 U 2.301E+003 0.000E+000 - 0 4300 4301 2980 1832 7.802 113.779 2.152 0 U 2.009E+003 0.000E+000 - 0 4300 4301 3033 1833 7.802 113.779 4.322 0 U 1.062E+004 0.000E+000 - 0 4300 4301 2839 1834 7.802 113.779 1.708 0 U 2.148E+003 0.000E+000 - 0 4300 4301 3102 1835 7.802 113.779 1.603 0 U 1.360E+003 0.000E+000 - 0 4300 4301 3105 1836 6.929 113.779 1.195 0 U 2.696E+003 0.000E+000 - 0 4302 4301 3135 1837 6.929 113.779 1.586 0 U 6.613E+002 0.000E+000 - 0 4302 4301 3105 1838 6.929 113.779 1.708 0 U 2.029E+003 0.000E+000 - 0 4302 4301 3102 1839 6.929 113.779 2.049 0 U 9.961E+002 0.000E+000 - 0 4302 4301 2980 1840 6.929 113.779 2.134 0 U 1.634E+003 0.000E+000 - 0 4302 4301 3033 1841 6.929 113.779 4.322 0 U 7.488E+003 0.000E+000 - 0 4302 4301 2839 1842 7.940 115.151 4.297 0 U 6.372E+003 0.000E+000 - 0 237 238 2907 1843 7.902 117.874 7.258 0 U 9.819E+002 0.000E+000 - 0 201 202 231 1844 8.976 119.786 2.740 0 U 5.367E+002 0.000E+000 - 0 165 166 3056 1845 9.362 121.191 0.425 0 U 4.284E+002 0.000E+000 - 0 113 114 3375 1846 9.155 126.617 8.212 0 U 7.859E+002 0.000E+000 - 0 17 18 91 1847 8.631 114.127 1.707 0 U 1.770E+003 0.000E+000 - 0 251 252 3031 1848 8.631 114.127 1.239 0 U 6.974E+002 0.000E+000 - 0 251 252 3571 1849 8.631 114.127 2.313 0 U 1.138E+003 0.000E+000 - 0 251 252 3619 1850 8.016 119.840 4.969 0 U 1.495E+003 0.000E+000 - 0 163 164 2840 1851 8.016 119.840 0.402 0 U 1.228E+003 0.000E+000 - 0 163 164 3334 1852 8.669 119.228 0.065 0 U 6.056E+002 0.000E+000 - 0 181 182 3338 1853 8.669 119.228 0.534 0 U 6.241E+002 0.000E+000 - 0 181 182 3561 1854 8.669 119.228 3.719 0 U 8.683E+002 0.000E+000 - 0 181 182 4263 #1855 8.669 119.228 3.786 0 U 5.338E+002 0.000E+000 - 0 181 182 4262 1856 8.669 119.228 5.177 0 U 8.291E+002 0.000E+000 - 0 181 182 2827 1857 9.515 127.007 8.513 0 U 7.778E+002 0.000E+000 - 0 13 14 43 1858 9.515 127.007 0.814 0 U 2.273E+003 0.000E+000 - 0 13 14 3676 #1859 9.515 127.007 0.624 0 U 5.708E+002 0.000E+000 - 0 13 14 3672 1860 8.496 123.494 9.143 0 U 1.629E+003 0.000E+000 - 0 43 44 11 1861 8.300 126.461 1.313 0 U 7.437E+002 0.000E+000 - 0 19 20 3513 1862 8.300 126.461 7.248 0 U 1.696E+003 0.000E+000 - 0 19 20 231 1863 8.715 128.293 1.805 0 U 2.776E+003 0.000E+000 - 0 7 8 2931 1864 8.332 117.353 1.913 0 U 6.593E+002 0.000E+000 - 0 209 210 2992 1865 8.332 117.353 3.972 0 U 1.642E+003 0.000E+000 - 0 209 210 2982 1866 9.002 125.848 1.290 0 U 1.374E+003 0.000E+000 - 0 27 28 3688 1867 9.002 125.848 1.406 0 U 1.091E+003 0.000E+000 - 0 27 28 3041 #1868 9.002 125.848 1.477 0 U 6.934E+002 0.000E+000 - 0 27 28 2924 1869 9.002 125.848 1.839 0 U 1.142E+003 0.000E+000 - 0 27 28 2931 1870 9.002 125.848 2.071 0 U 9.932E+002 0.000E+000 - 0 27 28 3722 1871 9.002 125.848 8.496 0 U 8.251E+002 0.000E+000 - 0 27 28 43 1872 9.002 125.848 9.143 0 U 3.687E+003 0.000E+000 - 0 27 28 11 1873 8.496 123.494 9.002 0 U 1.579E+003 0.000E+000 - 0 43 44 27 1874 8.496 123.494 2.123 0 U 1.354E+003 0.000E+000 - 0 43 44 3784 1875 9.796 126.031 8.496 0 U 7.165E+002 0.000E+000 - 0 21 22 43 1876 8.496 123.494 9.814 0 U 1.140E+003 0.000E+000 - 0 43 44 21 1877 7.805 115.754 4.098 0 U 5.935E+002 0.000E+000 - 0 229 230 4241 1878 8.703 114.363 7.961 0 U 2.128E+003 0.000E+000 - 0 494 495 109 1879 7.978 121.383 1.819 0 U 2.196E+003 0.000E+000 - 0 109 110 3833 1880 7.978 121.383 1.499 0 U 1.638E+003 0.000E+000 - 0 109 110 3798 1881 9.187 125.918 8.080 0 U 1.081E+003 0.000E+000 - 0 4396 4397 169 1882 9.187 125.918 6.818 0 U 5.512E+003 0.000E+000 - 0 4396 4397 4319 #VC 0.50 4396 4397 4330 #VC 0.50 1883 9.187 125.918 3.883 0 U 5.338E+002 0.000E+000 - 0 4396 4397 2874 1884 9.187 125.918 2.615 0 U 7.336E+002 0.000E+000 - 0 4396 4397 3862 1885 9.187 125.918 1.001 0 U 1.066E+003 0.000E+000 - 0 4396 4397 3309 1886 9.187 125.918 0.943 0 U 5.864E+002 0.000E+000 - 0 4396 4397 3855 1887 8.680 116.512 6.831 0 U 9.705E+002 0.000E+000 - 0 0 0 0 1888 8.680 116.512 1.278 0 U 1.130E+003 0.000E+000 - 0 223 224 4171 1889 8.162 121.396 0.843 0 U 1.304E+003 0.000E+000 - 0 107 108 3859 1890 7.770 120.225 8.956 0 U 1.762E+003 0.000E+000 - 0 149 150 127 1891 7.940 122.565 7.384 0 U 1.997E+003 0.000E+000 - 0 69 70 4400 1892 7.940 122.565 7.316 0 U 2.154E+003 0.000E+000 - 0 69 70 135 1893 7.940 122.565 1.482 0 U 5.687E+002 0.000E+000 - 0 69 70 2958 1894 7.940 122.565 0.255 0 U 6.834E+002 0.000E+000 - 0 69 70 4182 1895 8.956 120.611 1.695 0 U 7.819E+002 0.000E+000 - 0 127 128 4295 1896 8.242 121.714 0.843 0 U 1.650E+003 0.000E+000 - 0 99 100 3859 #1897 8.242 121.714 0.943 0 U 8.753E+002 0.000E+000 - 0 99 100 3855 1898 8.242 121.714 4.499 0 U 3.790E+003 0.000E+000 - 0 99 100 2845 #1899 7.316 120.403 0.263 0 U 5.893E+002 0.000E+000 - 0 135 136 3169 1900 7.316 120.403 3.102 0 U 9.066E+002 0.000E+000 - 0 135 136 2855 1901 7.316 120.403 7.957 0 U 1.523E+003 0.000E+000 - 0 135 136 69 1902 8.304 118.455 0.273 0 U 2.060E+003 0.000E+000 - 0 2792 2793 3169 1903 8.304 118.455 0.750 0 U 1.728E+003 0.000E+000 - 0 2792 2793 3879 1904 8.304 118.455 3.819 0 U 2.120E+003 0.000E+000 - 0 2792 2793 2866 1905 8.136 112.804 1.470 0 U 2.145E+003 0.000E+000 - 0 271 272 2958 1906 8.136 112.804 6.812 0 U 1.130E+003 0.000E+000 - 0 271 272 4330 1907 8.136 112.804 7.316 0 U 1.459E+003 0.000E+000 - 0 271 272 135 1908 8.136 112.804 8.499 0 U 2.913E+003 0.000E+000 - 0 271 272 235 1909 7.316 120.403 8.116 0 U 1.521E+003 0.000E+000 - 0 135 136 271 1910 8.304 118.455 3.532 0 U 7.527E+002 0.000E+000 - 0 2792 2793 2854 1911 7.834 120.711 0.154 0 U 4.514E+002 0.000E+000 - 0 125 126 3173 1912 7.834 120.711 0.675 0 U 9.463E+002 0.000E+000 - 0 125 126 3908 1913 7.834 120.711 0.719 0 U 1.117E+003 0.000E+000 - 0 125 126 3927 1914 7.834 120.711 0.766 0 U 7.648E+002 0.000E+000 - 0 125 126 3879 1915 7.834 120.711 2.155 0 U 1.382E+003 0.000E+000 - 0 125 126 3890 1916 7.834 120.711 2.352 0 U 4.314E+002 0.000E+000 - 0 125 126 3887 1917 7.834 120.711 3.523 0 U 1.005E+003 0.000E+000 - 0 125 126 2854 1918 8.478 115.346 0.843 0 U 1.140E+003 0.000E+000 - 0 235 236 3440 #VC 0.50 235 236 3444 #VC 0.50 1919 8.478 115.346 7.509 0 U 9.563E+002 0.000E+000 - 0 235 236 195 1920 8.478 115.346 7.726 0 U 1.631E+003 0.000E+000 - 0 235 236 97 1921 7.717 121.882 8.478 0 U 1.587E+003 0.000E+000 - 0 97 98 235 1922 8.478 115.346 8.166 0 U 1.053E+003 0.000E+000 - 0 235 236 271 1923 7.618 106.343 3.513 0 U -2.249E+003 0.000E+000 - 0 1 2 2854 1924 7.618 106.343 4.094 0 U -2.110E+003 0.000E+000 - 0 1 2 2896 1925 7.618 106.343 4.337 0 U -9.227E+002 0.000E+000 - 0 1 2 2905 1926 7.618 106.343 7.257 0 U -1.239E+003 0.000E+000 - 0 0 0 0 1927 7.509 118.664 7.782 0 U 7.090E+003 0.000E+000 - 0 195 196 183 1928 7.509 118.664 7.050 0 U 3.150E+003 0.000E+000 - 0 195 196 4375 1929 7.509 118.664 2.851 0 U 8.952E+002 0.000E+000 - 0 195 196 3008 1930 7.509 118.664 1.711 0 U 2.547E+003 0.000E+000 - 0 195 196 3025 1931 7.509 118.664 0.879 0 U 2.511E+003 0.000E+000 - 0 195 196 3939 1932 7.937 117.483 7.637 0 U 2.636E+003 0.000E+000 - 0 207 208 1 1933 7.937 117.483 3.804 0 U 1.298E+003 0.000E+000 - 0 207 208 3911 1934 7.782 119.250 7.542 0 U 3.094E+003 0.000E+000 - 0 183 184 195 1935 7.782 119.250 7.050 0 U 2.744E+003 0.000E+000 - 0 183 184 4375 1936 7.782 119.250 4.071 0 U 2.216E+003 0.000E+000 - 0 183 184 2896 1937 7.782 119.250 3.885 0 U 2.559E+003 0.000E+000 - 0 183 184 2890 #VC 0.65 183 184 3911 #VC 0.35 1938 8.361 120.372 2.248 0 U 4.364E+003 0.000E+000 - 0 139 140 3951 #VC 0.55 139 140 3954 #VC 0.45 1939 7.989 120.225 1.551 0 U 3.218E+003 0.000E+000 - 0 147 148 4020 1940 7.989 120.225 2.623 0 U 1.017E+003 0.000E+000 - 0 147 148 3942 1941 7.989 120.225 2.727 0 U 1.941E+003 0.000E+000 - 0 147 148 2934 1942 7.989 120.225 4.101 0 U 6.500E+003 0.000E+000 - 0 147 148 2872 1943 8.309 123.885 1.653 0 U 7.185E+002 0.000E+000 - 0 41 42 3997 1944 7.916 121.196 1.360 0 U 3.174E+003 0.000E+000 - 0 111 112 3993 1945 7.916 121.196 4.124 0 U 5.890E+003 0.000E+000 - 0 111 112 2872 1946 8.159 120.667 0.860 0 U 2.310E+003 0.000E+000 - 0 123 124 4024 1947 8.277 119.237 2.202 0 U 5.623E+002 0.000E+000 - 0 179 180 4036 1948 8.277 119.237 4.268 0 U 7.688E+002 0.000E+000 - 0 179 180 2864 1949 8.358 122.167 2.385 0 U 2.909E+003 0.000E+000 - 0 75 76 3245 1950 8.098 122.570 2.203 0 U 2.704E+003 0.000E+000 - 0 67 68 3289 1951 8.098 122.570 2.289 0 U 2.612E+003 0.000E+000 - 0 67 68 3286 1952 8.209 120.235 3.678 0 U 1.603E+003 0.000E+000 - 0 143 144 4199 1953 8.209 120.235 3.899 0 U 1.759E+003 0.000E+000 - 0 143 144 4201 ; save_ save_13C_(ali) 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3.920E+003 0.000E+000 - 0 3611 1768 185 1753 1.423 29.838 2.466 3 U 2.953E+003 0.000E+000 - 0 3652 3651 3662 1754 1.423 29.838 4.676 3 U 1.678E+003 0.000E+000 - 0 3652 3651 2837 1755 1.423 29.838 9.515 3 U 1.032E+003 0.000E+000 - 0 3652 3651 13 1757 1.423 29.838 2.613 3 U 3.142E+003 0.000E+000 - 0 3652 3651 3659 1759 1.423 29.838 1.309 3 U 3.041E+004 0.000E+000 - 0 3652 3651 3655 1760 1.423 29.838 1.768 3 U 1.889E+003 0.000E+000 - 0 3652 3651 2933 1762 3.036 39.833 8.592 3 U 1.228E+003 0.000E+000 - 0 3050 1736 215 1763 3.036 39.833 5.418 3 U 2.321E+003 0.000E+000 - 0 3050 1736 2900 1764 3.036 39.833 8.016 3 U 1.901E+003 0.000E+000 - 0 3050 1736 163 1767 3.036 39.833 6.992 3 U 5.729E+003 0.000E+000 - 0 3050 1736 4325 1768 2.925 40.477 4.539 3 U 3.371E+003 0.000E+000 - 0 3058 1803 2913 1769 2.925 40.477 9.280 3 U 3.395E+003 0.000E+000 - 0 3058 1803 205 1771 2.925 40.477 2.777 3 U 1.611E+004 0.000E+000 - 0 3058 1803 3022 1772 2.925 40.477 7.653 3 U 1.132E+003 0.000E+000 - 0 3058 1803 279 1773 1.352 29.124 0.939 3 U 1.098E+004 0.000E+000 - 0 3076 3075 3072 1774 1.352 29.124 0.806 3 U 1.006E+004 0.000E+000 - 0 3076 3075 3083 1775 1.352 29.124 3.897 3 U 4.295E+003 0.000E+000 - 0 3076 3075 2877 1777 1.352 29.124 1.889 3 U 5.528E+003 0.000E+000 - 0 3076 3075 2964 1778 1.352 29.124 1.297 9 U 4.000E+002 0.000E+000 - 0 3076 3075 3079 1779 1.352 29.124 8.713 3 U 2.941E+003 0.000E+000 - 0 3076 3075 25 1780 3.228 43.156 1.808 3 U 1.920E+004 0.000E+000 - 0 3109 3108 2997 1781 3.228 43.156 1.708 3 U 2.995E+004 0.000E+000 - 0 3109 3108 3102 1783 3.228 43.156 1.603 3 U 2.658E+004 0.000E+000 - 0 3109 3108 3105 1784 3.228 43.156 4.322 3 U 1.459E+004 0.000E+000 - 0 3109 3108 2839 1785 3.228 43.156 7.618 3 U 4.023E+003 0.000E+000 - 0 3109 3108 253 1786 3.228 43.156 7.366 3 U 1.043E+003 0.000E+000 - 0 3109 3108 4411 1787 3.228 43.156 2.152 3 U 1.727E+004 0.000E+000 - 0 3109 3108 3033 1788 0.656 25.973 1.020 3 U -1.913E+004 0.000E+000 - 0 3127 3126 3123 1789 0.656 25.973 7.594 3 U -1.942E+003 0.000E+000 - 0 3127 3126 47 1790 0.656 25.973 1.388 3 U -6.796E+003 0.000E+000 - 0 3127 3126 3119 1791 0.656 25.973 4.360 3 U -3.914E+003 0.000E+000 - 0 3127 3126 2908 1792 0.656 25.973 1.985 3 U -7.021E+003 0.000E+000 - 0 3127 3126 3055 1794 0.656 25.973 1.161 3 U -5.157E+003 0.000E+000 - 0 3127 3126 3019 1795 2.383 31.686 1.922 3 U 1.134E+004 0.000E+000 - 0 4090 4089 4102 1796 2.383 31.686 3.610 3 U 2.620E+003 0.000E+000 - 0 4090 4089 4109 1797 2.383 31.686 4.778 3 U 1.343E+004 0.000E+000 - 0 4090 4089 4087 1799 2.383 31.686 2.034 3 U 2.751E+004 0.000E+000 - 0 4090 4089 4099 1800 2.383 31.686 7.823 3 U 8.562E+002 0.000E+000 - 0 4090 4089 247 1801 2.383 31.686 3.757 3 U 3.784E+003 0.000E+000 - 0 4090 4089 4106 1802 2.383 31.686 1.824 3 U 3.181E+004 0.000E+000 - 0 4090 4089 4091 1803 4.242 61.246 2.602 3 U -6.579E+003 0.000E+000 - 0 4148 1512 4158 1804 4.242 61.246 3.610 3 U -1.032E+003 0.000E+000 - 0 4148 1512 4109 1805 4.242 61.246 2.242 3 U -6.861E+003 0.000E+000 - 0 4148 1512 4154 1806 4.242 61.246 7.764 3 U -1.065E+004 0.000E+000 - 0 4148 1512 29 1807 4.242 61.246 2.327 3 U -9.134E+003 0.000E+000 - 0 4148 1512 4161 1809 4.242 61.246 3.757 3 U -1.908E+003 0.000E+000 - 0 4148 1512 4106 1810 4.242 61.246 2.396 3 U -1.329E+004 0.000E+000 - 0 4148 1512 4151 1811 0.927 26.621 2.024 3 U -9.270E+002 0.000E+000 - 0 4178 4174 4167 1812 0.927 26.621 0.267 3 U -6.290E+003 0.000E+000 - 0 4178 4174 4182 1813 0.927 26.621 9.796 3 U -1.900E+003 0.000E+000 - 0 4178 4174 21 1814 0.927 26.621 1.194 3 U -1.329E+004 0.000E+000 - 0 4178 4174 4175 1816 0.927 26.621 4.767 3 U -2.470E+003 0.000E+000 - 0 4178 4174 4164 1817 0.927 26.621 1.268 3 U -7.567E+003 0.000E+000 - 0 4178 4174 4171 1818 1.477 41.715 4.756 3 U 3.323E+003 0.000E+000 - 0 2924 1485 2821 1819 1.477 41.715 1.279 3 U 1.199E+004 0.000E+000 - 0 2924 1485 3688 1820 1.477 41.715 0.821 3 U 7.397E+003 0.000E+000 - 0 2924 1485 3691 1821 1.477 41.715 9.143 3 U 6.581E+003 0.000E+000 - 0 2924 1485 11 1823 1.477 41.715 0.632 4 U 1.668E+004 0.000E+000 - 0 2924 1485 3695 #VC 0.45 2924 1485 3684 #VC 0.55 1825 1.477 41.715 8.715 3 U 1.138E+003 0.000E+000 - 0 2924 1485 7 1826 2.016 33.650 0.889 4 U 4.731E+004 0.000E+000 - 0 2932 1764 3935 #VC 0.60 2932 1764 3939 #VC 0.40 1828 2.016 33.650 4.181 3 U 1.152E+004 0.000E+000 - 0 2932 1764 2836 1830 2.016 33.650 8.309 3 U 6.918E+003 0.000E+000 - 0 2932 1764 41 1831 2.016 33.650 7.782 3 U 9.408E+003 0.000E+000 - 0 2932 1764 183 1834 1.333 27.634 4.625 3 U -1.654E+003 0.000E+000 - 0 3553 3552 2825 1835 1.333 27.634 9.040 3 U -1.951E+003 0.000E+000 - 0 3553 3552 9 1836 1.333 27.634 1.714 3 U -7.203E+003 0.000E+000 - 0 3553 3552 3027 1837 1.333 27.634 0.553 3 U -8.226E+003 0.000E+000 - 0 3553 3552 3561 1838 1.333 27.634 1.177 3 U -1.152E+004 0.000E+000 - 0 3553 3552 2991 1839 2.780 38.212 2.690 9 U 4.000E+002 0.000E+000 - 0 2940 1720 3324 1840 2.780 38.212 4.536 3 U 6.444E+003 0.000E+000 - 0 2940 1720 2850 1842 2.780 38.212 7.717 9 U 4.000E+002 0.000E+000 - 0 2940 1720 4290 1843 2.780 38.212 8.378 3 U 2.820E+003 0.000E+000 - 0 2940 1720 85 1844 2.780 38.212 7.656 3 U 6.299E+003 0.000E+000 - 0 2940 1720 153 1845 2.780 38.212 7.013 3 U 1.016E+003 0.000E+000 - 0 2940 1720 4291 1846 1.835 32.619 1.443 9 U 4.000E+002 0.000E+000 - 0 2948 1708 3990 1847 1.835 32.619 2.980 3 U 1.376E+003 0.000E+000 - 0 2948 1708 4004 1848 1.835 32.619 7.989 3 U 1.024E+004 0.000E+000 - 0 2948 1708 147 1849 1.835 32.619 1.776 9 U 4.000E+002 0.000E+000 - 0 2948 1708 3982 1851 1.835 32.619 1.665 9 U 4.000E+002 0.000E+000 - 0 2948 1708 3997 1852 1.835 32.619 1.360 9 U 4.000E+002 0.000E+000 - 0 2948 1708 3993 1853 1.835 32.619 7.916 3 U 2.889E+003 0.000E+000 - 0 2948 1708 111 1854 1.835 32.619 4.221 3 U 1.367E+004 0.000E+000 - 0 2948 1708 2859 1855 2.838 39.021 4.687 10 U 4.000E+002 0.000E+000 - 0 0 0 0 1856 2.838 39.021 8.273 10 U 4.000E+002 0.000E+000 - 0 0 0 0 1857 2.838 39.021 8.335 10 U 4.000E+002 0.000E+000 - 0 0 0 0 1860 2.838 39.021 6.914 10 U 4.000E+002 0.000E+000 - 0 0 0 0 1861 2.838 39.021 2.763 10 U 4.000E+002 0.000E+000 - 0 0 0 0 1862 1.889 38.414 0.939 3 U 1.448E+004 0.000E+000 - 0 2964 1505 3072 1863 1.889 38.414 0.806 3 U 8.886E+003 0.000E+000 - 0 2964 1505 3083 1864 1.889 38.414 8.525 3 U 2.205E+003 0.000E+000 - 0 2964 1505 157 1865 1.889 38.414 3.897 3 U 8.545E+003 0.000E+000 - 0 2964 1505 2877 1866 1.889 38.414 1.352 9 U 4.000E+002 0.000E+000 - 0 2964 1505 3076 1868 1.889 38.414 1.297 9 U 4.000E+002 0.000E+000 - 0 2964 1505 3079 1869 1.889 38.414 8.713 3 U 9.681E+003 0.000E+000 - 0 2964 1505 25 1870 1.665 29.076 1.443 9 U 4.000E+002 0.000E+000 - 0 3997 3996 3990 1871 1.665 29.076 2.980 10 U 4.000E+002 0.000E+000 - 0 0 0 0 1872 1.665 29.076 7.989 3 U 1.889E+003 0.000E+000 - 0 3997 3996 147 1874 1.665 29.076 1.835 9 U 4.000E+002 0.000E+000 - 0 3997 3996 2948 1876 1.665 29.076 1.360 9 U 4.000E+002 0.000E+000 - 0 3997 3996 3993 1877 1.665 29.076 4.221 3 U 1.173E+004 0.000E+000 - 0 3997 3996 2859 1878 2.838 40.277 3.048 3 U 2.288E+004 0.000E+000 - 0 3008 1807 3044 1879 2.838 40.277 7.937 3 U 4.437E+003 0.000E+000 - 0 3008 1807 207 1880 2.838 40.277 7.050 3 U 6.115E+003 0.000E+000 - 0 3008 1807 4375 1882 2.838 40.277 4.589 3 U 4.829E+003 0.000E+000 - 0 3008 1807 2885 1885 2.838 40.277 7.782 3 U 2.543E+003 0.000E+000 - 0 3008 1807 183 1886 1.723 33.163 2.255 3 U 1.176E+004 0.000E+000 - 0 3016 1780 3052 1890 1.723 33.163 2.544 3 U 2.539E+003 0.000E+000 - 0 3016 1780 3396 1891 1.723 33.163 4.333 3 U 3.138E+003 0.000E+000 - 0 3016 1780 2904 1892 1.723 33.163 8.199 4 U 4.733E+003 0.000E+000 - 0 3016 1780 193 #VC 0.50 3016 1780 233 #VC 0.40 3016 1780 61 #VC 0.10 1893 1.723 33.163 2.453 3 U 3.335E+003 0.000E+000 - 0 3016 1780 3399 1894 2.126 36.132 8.159 3 U 2.837E+003 0.000E+000 - 0 4039 4035 123 1896 2.126 36.132 1.892 9 U 4.000E+002 0.000E+000 - 0 4039 4035 2968 1898 2.126 36.132 4.152 3 U 6.669E+003 0.000E+000 - 0 4039 4035 2883 1899 1.486 42.545 8.366 3 U 6.131E+003 0.000E+000 - 0 3024 1903 450 1900 1.486 42.545 1.928 3 U 2.872E+004 0.000E+000 - 0 3024 1903 3060 1901 1.486 42.545 0.831 9 U 4.000E+002 0.000E+000 - 0 3024 1903 3440 1902 1.486 42.545 7.471 3 U 2.401E+003 0.000E+000 - 0 3024 1903 325 1904 1.486 42.545 1.835 3 U 7.068E+003 0.000E+000 - 0 3024 1903 3436 1905 1.486 42.545 0.860 9 U 4.000E+002 0.000E+000 - 0 3024 1903 3444 1906 1.486 42.545 4.112 3 U 7.511E+003 0.000E+000 - 0 3024 1903 2915 1907 1.469 27.031 8.464 3 U -1.385E+003 0.000E+000 - 0 4058 4054 173 1909 1.469 27.031 4.353 3 U -3.811E+003 0.000E+000 - 0 4058 4054 4043 1910 1.469 27.031 1.409 9 U 4.000E+002 0.000E+000 - 0 4058 4054 4046 1912 1.469 27.031 1.290 3 U -1.613E+004 0.000E+000 - 0 4058 4054 4047 1913 1.384 42.080 0.940 3 U 6.918E+003 0.000E+000 - 0 3032 1570 3157 1914 1.384 42.080 8.876 3 U 2.849E+003 0.000E+000 - 0 3032 1570 59 #VC 0.84 3032 1570 39 #VC 0.16 1915 1.384 42.080 1.615 3 U 1.025E+004 0.000E+000 - 0 3032 1570 3153 1916 1.384 42.080 4.474 3 U 2.628E+003 0.000E+000 - 0 3032 1570 2835 1917 1.384 42.080 0.809 3 U 4.744E+003 0.000E+000 - 0 3032 1570 3161 1919 1.384 42.080 1.180 3 U 1.351E+004 0.000E+000 - 0 3032 1570 2996 1921 1.940 28.793 2.305 3 U 2.313E+003 0.000E+000 - 0 4074 4070 4062 1922 1.940 28.793 1.976 9 U 4.000E+002 0.000E+000 - 0 4074 4070 4071 1923 1.940 28.793 3.654 3 U 3.202E+003 0.000E+000 - 0 4074 4070 4078 1924 1.940 28.793 1.020 4 U 4.464E+002 0.000E+000 - 0 0 0 0 #VC 0.50 4074 4070 4063 #VC 0.50 1926 1.940 28.793 2.812 3 U 3.246E+003 0.000E+000 - 0 4074 4070 4081 1928 1.896 40.072 0.943 3 U 7.397E+003 0.000E+000 - 0 3040 1827 3855 1929 1.896 40.072 8.680 3 U 4.886E+003 0.000E+000 - 0 3040 1827 223 1930 1.896 40.072 7.770 3 U 1.824E+003 0.000E+000 - 0 3040 1827 149 1932 1.896 40.072 3.883 3 U 3.670E+003 0.000E+000 - 0 3040 1827 2874 1933 1.896 40.072 0.843 3 U 3.642E+003 0.000E+000 - 0 3040 1827 3859 1935 1.896 40.072 1.522 3 U 2.516E+004 0.000E+000 - 0 3040 1827 3004 1936 1.050 41.923 1.338 3 U 2.365E+004 0.000E+000 - 0 3048 1783 3012 1937 1.050 41.923 7.937 3 U 1.479E+003 0.000E+000 - 0 3048 1783 207 1940 1.050 41.923 1.570 3 U 5.046E+003 0.000E+000 - 0 3048 1783 3919 1941 1.050 41.923 7.509 3 U 4.114E+003 0.000E+000 - 0 3048 1783 195 1942 1.050 41.923 4.086 3 U 5.849E+003 0.000E+000 - 0 3048 1783 2896 1943 1.050 41.923 0.749 4 U 1.120E+004 0.000E+000 - 0 3048 1783 3927 #VC 0.45 3048 1783 3927 #VC 0.55 1944 4.049 58.909 2.423 3 U -6.716E+003 0.000E+000 - 0 2882 1771 3349 1945 4.049 58.909 2.107 3 U -1.253E+004 0.000E+000 - 0 2882 1771 3341 1947 4.049 58.909 2.265 3 U -1.134E+004 0.000E+000 - 0 2882 1771 3352 1948 4.049 58.909 7.623 3 U -9.532E+003 0.000E+000 - 0 2882 1771 187 1949 4.049 58.909 8.068 3 U -3.374E+003 0.000E+000 - 0 2882 1771 169 1950 4.049 58.909 2.200 3 U -1.534E+004 0.000E+000 - 0 2882 1771 2967 1952 3.904 46.288 7.618 3 U 6.259E+003 0.000E+000 - 0 2890 1470 1 1953 3.904 46.288 7.509 3 U 2.006E+003 0.000E+000 - 0 2890 1470 195 1957 4.898 58.739 3.168 3 U -2.546E+003 0.000E+000 - 0 2898 1723 3013 1958 4.898 58.739 7.503 3 U -4.504E+003 0.000E+000 - 0 2898 1723 155 1959 4.898 58.739 7.412 3 U -6.097E+003 0.000E+000 - 0 2898 1723 4394 1961 4.898 58.739 8.902 3 U -2.229E+003 0.000E+000 - 0 2898 1723 73 #VC 0.55 2898 1723 211 #VC 0.45 1964 4.898 58.739 3.484 3 U -4.317E+003 0.000E+000 - 0 2898 1723 3049 #VC 0.60 2898 1723 3047 #VC 0.40 1966 5.019 58.301 4.395 3 U -6.322E+003 0.000E+000 - 0 2906 1858 3054 1967 5.019 58.301 3.819 3 U -4.527E+003 0.000E+000 - 0 2906 1858 3018 1969 5.019 58.301 7.823 3 U -2.872E+003 0.000E+000 - 0 2906 1858 247 1970 5.019 58.301 7.940 3 U -6.571E+003 0.000E+000 - 0 2906 1858 237 #VC 0.85 2906 1858 201 #VC 0.15 1971 3.606 61.593 6.507 3 U -8.943E+002 0.000E+000 - 0 2914 1556 4328 1972 3.606 61.593 2.622 3 U -5.800E+003 0.000E+000 - 0 2914 1556 3023 1974 3.606 61.593 8.080 3 U -1.642E+003 0.000E+000 - 0 2914 1556 323 1975 3.606 61.593 8.844 3 U -3.073E+003 0.000E+000 - 0 2914 1556 51 1976 3.606 61.593 6.394 3 U -4.073E+003 0.000E+000 - 0 2914 1556 4317 1977 3.606 61.593 2.780 3 U -4.743E+003 0.000E+000 - 0 2914 1556 3059 1979 3.979 54.663 7.316 3 U -6.395E+003 0.000E+000 - 0 2922 1691 135 1980 3.979 54.663 8.304 3 U -2.249E+003 0.000E+000 - 0 2922 1691 2792 1981 3.979 54.663 1.326 3 U -2.057E+004 0.000E+000 - 0 2922 1691 2988 1982 2.094 28.703 2.405 3 U 1.240E+003 0.000E+000 - 0 2966 1592 3210 1983 2.094 28.703 7.834 9 U 4.000E+002 0.000E+000 - 0 2966 1592 71 1984 2.094 28.703 2.019 9 U 4.000E+002 0.000E+000 - 0 2966 1592 3202 1986 2.094 28.703 2.318 3 U 4.585E+003 0.000E+000 - 0 2966 1592 3213 1989 2.094 28.703 7.878 9 U 4.000E+002 0.000E+000 - 0 2966 1592 167 1990 2.094 28.703 4.214 3 U 8.840E+003 0.000E+000 - 0 2966 1592 2881 1991 1.835 27.221 8.366 3 U -8.180E+003 0.000E+000 - 0 3436 3435 450 1992 1.835 27.221 1.928 10 U 4.000E+002 0.000E+000 - 0 3436 3435 3060 1994 1.835 27.221 1.486 3 U -6.539E+003 0.000E+000 - 0 3436 3435 3024 1996 1.835 27.221 0.860 4 U -1.906E+004 0.000E+000 - 0 3436 3435 3444 #VC 0.60 3436 3435 3440 #VC 0.40 1997 1.835 27.221 4.112 3 U -5.648E+003 0.000E+000 - 0 3436 3435 2915 1998 1.709 38.826 0.775 3 U 1.736E+004 0.000E+000 - 0 2974 1509 3742 1999 1.709 38.826 4.196 3 U 1.191E+004 0.000E+000 - 0 2974 1509 2894 2000 1.709 38.826 0.710 9 U 4.000E+002 0.000E+000 - 0 2974 1509 3753 2001 1.709 38.826 1.186 3 U 7.329E+003 0.000E+000 - 0 2974 1509 3746 2003 1.709 38.826 1.056 3 U 5.134E+003 0.000E+000 - 0 2974 1509 3749 2004 1.709 38.826 9.002 3 U 4.466E+003 0.000E+000 - 0 2974 1509 27 2005 1.709 38.826 7.480 3 U 3.631E+003 0.000E+000 - 0 2974 1509 203 2006 3.958 62.630 7.770 3 U -2.936E+003 0.000E+000 - 0 2982 1863 335 2007 3.958 62.630 4.290 3 U -1.825E+004 0.000E+000 - 0 2982 1863 2916 2008 3.958 62.630 8.704 3 U -6.660E+003 0.000E+000 - 0 2982 1863 249 2010 0.862 22.862 1.043 3 U -4.017E+004 0.000E+000 - 0 3462 3461 3458 2011 0.862 22.862 1.710 3 U -1.802E+004 0.000E+000 - 0 3462 3461 2994 2012 0.862 22.862 1.948 3 U -4.223E+004 0.000E+000 - 0 3462 3461 3454 #VC 0.30 3462 3461 4311 #VC 0.70 2013 0.862 22.862 7.471 3 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0.000 N 9 61 8.247 0.000 H 46 62 122.757 0.000 N 46 63 9.207 0.000 H 61 64 122.745 0.000 N 61 67 8.098 0.000 H 30 68 122.570 0.000 N 30 69 7.940 0.000 H 93 70 122.565 0.000 N 93 71 7.834 0.000 H 19 72 122.357 0.000 N 19 73 8.917 0.000 H 16 74 122.167 0.000 N 16 75 8.358 0.000 H 24 76 122.167 0.000 N 24 79 8.640 0.000 H 36 80 122.161 0.000 N 36 85 8.378 0.000 H 40 86 122.407 0.000 N 40 87 8.377 0.000 H 33 88 121.972 0.000 N 33 91 8.221 0.000 H 64 92 121.982 0.000 N 64 97 7.717 0.000 H 99 98 121.882 0.000 N 99 99 8.242 0.000 H 95 100 121.714 0.000 N 95 103 8.221 0.000 H 21 104 121.591 0.000 N 21 107 8.162 0.000 H 35 108 121.396 0.000 N 35 109 7.978 0.000 H 90 110 121.383 0.000 N 90 111 7.916 0.000 H 110 112 121.196 0.000 N 110 113 9.362 0.000 H 60 114 121.191 0.000 N 60 115 8.352 0.000 H 25 116 121.006 0.000 N 25 117 8.616 0.000 H 44 118 120.767 0.000 N 44 121 8.256 0.000 H 23 122 120.811 0.000 N 23 123 8.159 0.000 H 111 124 120.667 0.000 N 111 125 7.834 0.000 H 100 126 120.711 0.000 N 100 127 8.956 0.000 H 94 128 120.611 0.000 N 94 129 8.358 0.000 H 27 130 120.713 0.000 N 27 131 8.273 0.000 H 29 132 120.604 0.000 N 29 133 7.222 0.000 H 15 134 120.437 0.000 N 15 135 7.316 0.000 H 96 136 120.403 0.000 N 96 137 8.045 0.000 H 49 138 120.421 0.000 N 49 139 8.361 0.000 H 108 140 120.372 0.000 N 108 143 8.209 0.000 H 32 144 120.235 0.000 N 32 147 7.989 0.000 H 109 148 120.225 0.000 N 109 149 7.770 0.000 H 92 150 120.225 0.000 N 92 153 7.656 0.000 H 39 154 120.025 0.000 N 39 155 7.503 0.000 H 13 156 120.054 0.000 N 13 157 8.525 0.000 H 4 158 120.028 0.000 N 4 159 8.401 0.000 H 84 160 119.846 0.000 N 84 163 8.016 0.000 H 69 164 119.840 0.000 N 69 165 8.976 0.000 H 59 166 119.786 0.000 N 59 167 7.878 0.000 H 20 168 119.713 0.000 N 20 169 8.068 0.000 H 43 170 119.640 0.000 N 43 173 8.464 0.000 H 2 174 119.445 0.000 N 2 179 8.277 0.000 H 112 180 119.237 0.000 N 112 181 8.669 0.000 H 71 182 119.228 0.000 N 71 183 7.782 0.000 H 105 184 119.250 0.000 N 105 185 7.890 0.000 H 68 186 119.201 0.000 N 68 187 7.623 0.000 H 42 188 118.869 0.000 N 42 191 7.811 0.000 H 80 192 118.859 0.000 N 80 193 8.209 0.000 H 47 194 118.666 0.000 N 47 195 7.509 0.000 H 103 196 118.664 0.000 N 103 197 8.328 0.000 H 26 198 118.360 0.000 N 26 199 8.335 0.000 H 28 200 118.208 0.000 N 28 201 7.902 0.000 H 56 202 117.874 0.000 N 56 203 7.480 0.000 H 83 204 117.874 0.000 N 83 205 9.280 0.000 H 17 206 117.835 0.000 N 17 207 7.937 0.000 H 104 208 117.483 0.000 N 104 209 8.332 0.000 H 79 210 117.353 0.000 N 79 211 8.888 0.000 H 14 212 117.093 0.000 N 14 213 8.718 0.000 H 57 214 116.901 0.000 N 57 215 8.592 0.000 H 70 216 116.695 0.000 N 70 219 7.047 0.000 H 12 220 116.698 0.000 N 12 223 8.680 0.000 H 91 224 116.512 0.000 N 91 229 7.805 0.000 H 89 230 115.754 0.000 N 89 231 7.258 0.000 H 58 232 115.551 0.000 N 58 233 8.188 0.000 H 48 234 115.456 0.000 N 48 235 8.478 0.000 H 101 236 115.346 0.000 N 101 237 7.940 0.000 H 55 238 115.151 0.000 N 55 239 7.345 0.000 H 8 240 114.683 0.000 N 8 245 8.762 0.000 H 7 246 114.544 0.000 N 7 247 7.823 0.000 H 54 248 114.536 0.000 N 54 249 8.704 0.000 H 77 250 114.166 0.000 N 77 251 8.631 0.000 H 67 252 114.127 0.000 N 67 253 7.618 0.000 H 5 254 114.127 0.000 N 5 271 8.136 0.000 H 98 272 112.804 0.000 N 98 279 7.653 0.000 H 18 280 112.414 0.000 N 18 323 8.080 0.000 H 38 324 111.248 0.000 N 38 325 7.471 0.000 H 51 326 111.068 0.000 N 51 335 7.770 0.000 H 78 336 110.087 0.000 N 78 443 8.269 0.000 H 22 444 119.278 0.000 N 22 450 8.366 0.000 H 50 451 120.024 0.000 N 50 453 8.352 0.000 H 41 454 120.012 0.000 N 41 494 8.703 0.000 H 88 495 114.363 0.000 N 88 679 8.390 0.000 H 34 680 121.963 0.000 N 34 1470 46.288 0.000 CA 102 1473 47.309 0.000 CA 45 1476 55.991 0.000 CA 75 1477 30.544 0.000 CB 75 1480 54.970 0.000 CA 62 1481 43.360 0.000 CB 62 1484 59.395 0.000 CA 74 1485 41.715 0.000 CB 74 1488 55.770 0.000 CA 72 1489 35.434 0.000 CB 72 1492 55.636 0.000 CA 63 1493 33.609 0.000 CB 63 1496 56.330 0.000 CA 76 1497 41.103 0.000 CB 76 1500 57.970 0.000 CA 85 1501 40.887 0.000 CB 85 1504 61.985 0.000 CA 3 1505 38.414 0.000 CB 3 1508 61.264 0.000 CA 82 1509 38.826 0.000 CB 82 1512 61.246 0.000 CA 52 1513 27.835 0.000 CB 52 1520 56.300 0.000 CA 66 1521 39.661 0.000 CB 66 1528 62.305 0.000 CA 81 1529 31.334 0.000 CB 81 1532 60.556 0.000 CA 10 1533 26.196 0.000 CB 10 1536 53.931 0.000 CA 106 1537 41.519 0.000 CB 106 1540 61.376 0.000 CA 73 1541 31.485 0.000 CB 73 1544 57.451 0.000 CA 107 1545 29.932 0.000 CB 107 1548 55.589 0.000 CA 6 1549 42.227 0.000 CB 6 1552 55.398 0.000 CA 65 1553 34.057 0.000 CB 65 1556 61.593 0.000 CA 37 1557 38.094 0.000 CB 37 1569 52.075 0.000 CA 9 1570 42.080 0.000 CB 9 1572 58.899 0.000 CA 46 1573 29.725 0.000 CB 46 1576 54.660 0.000 CA 61 1577 35.055 0.000 CB 61 1583 59.732 0.000 CA 30 1584 32.517 0.000 CB 30 1587 61.590 0.000 CA 93 1588 38.431 0.000 CB 93 1591 56.799 0.000 CA 19 1592 28.703 0.000 CB 19 1595 61.099 0.000 CA 16 1596 39.858 0.000 CB 16 1599 56.108 0.000 CA 24 1600 33.005 0.000 CB 24 1607 57.039 0.000 CA 36 1608 64.490 0.000 CB 36 1611 57.864 0.000 CA 40 1612 41.432 0.000 CB 40 1615 55.393 0.000 CA 33 1616 30.332 0.000 CB 33 1623 53.112 0.000 CA 64 1624 42.384 0.000 CB 64 1627 58.910 0.000 CA 99 1628 29.537 0.000 CB 99 1631 54.755 0.000 CA 95 1632 18.339 0.000 CB 95 1635 55.903 0.000 CA 21 1636 29.854 0.000 CB 21 1639 61.077 0.000 CA 35 1640 32.825 0.000 CB 35 1643 60.487 0.000 CA 90 1644 29.082 0.000 CB 90 1647 54.865 0.000 CA 110 1648 42.135 0.000 CB 110 1651 56.208 0.000 CA 60 1652 41.093 0.000 CB 60 1655 54.671 0.000 CA 25 1656 41.105 0.000 CB 25 1659 66.938 0.000 CA 44 1660 31.587 0.000 CB 44 1663 56.007 0.000 CA 23 1664 29.275 0.000 CB 23 1667 56.445 0.000 CA 111 1668 30.154 0.000 CB 111 1671 60.290 0.000 CA 100 1672 40.279 0.000 CB 100 1675 61.385 0.000 CA 94 1676 38.605 0.000 CB 94 1679 54.787 0.000 CA 27 1680 41.110 0.000 CB 27 1683 56.198 0.000 CA 29 1684 30.286 0.000 CB 29 1687 58.492 0.000 CA 15 1688 30.135 0.000 CB 15 1691 54.663 0.000 CA 96 1692 17.994 0.000 CB 96 1695 58.820 0.000 CA 49 1696 32.142 0.000 CB 49 1699 56.834 0.000 CA 108 1700 32.052 0.000 CB 108 1703 62.217 0.000 CA 32 1704 32.835 0.000 CB 32 1707 56.417 0.000 CA 109 1708 32.619 0.000 CB 109 1711 57.039 0.000 CA 92 1712 40.498 0.000 CB 92 1719 55.337 0.000 CA 39 1720 38.212 0.000 CB 39 1723 58.739 0.000 CA 13 1724 29.679 0.000 CB 13 1727 58.380 0.000 CA 4 1728 29.127 0.000 CB 4 1731 54.718 0.000 CA 84 1732 32.397 0.000 CB 84 1735 56.291 0.000 CA 69 1736 39.833 0.000 CB 69 1739 54.228 0.000 CA 59 1740 36.095 0.000 CB 59 1743 61.593 0.000 CA 20 1744 38.197 0.000 CB 20 1747 59.402 0.000 CA 43 1748 35.483 0.000 CB 43 1751 53.108 0.000 CA 2 1752 38.420 0.000 CB 2 1755 55.732 0.000 CA 112 1756 30.137 0.000 CB 112 1759 61.180 0.000 CA 71 1760 33.676 0.000 CB 71 1763 61.259 0.000 CA 105 1764 33.650 0.000 CB 105 1767 54.986 0.000 CA 68 1768 32.419 0.000 CB 68 1771 58.909 0.000 CA 42 1772 29.476 0.000 CB 42 1775 55.993 0.000 CA 80 1776 30.961 0.000 CB 80 1779 57.432 0.000 CA 47 1780 33.163 0.000 CB 47 1782 55.173 0.000 CA 103 1783 41.923 0.000 CB 103 1786 53.301 0.000 CA 26 1787 39.014 0.000 CB 26 1790 53.502 0.000 CA 28 1791 39.021 0.000 CB 28 1794 63.667 0.000 CA 56 1795 31.796 0.000 CB 56 1798 54.749 0.000 CA 83 1799 35.722 0.000 CB 83 1802 56.417 0.000 CA 17 1803 40.477 0.000 CB 17 1806 57.364 0.000 CA 104 1807 40.277 0.000 CB 104 1810 54.722 0.000 CA 79 1811 37.785 0.000 CB 79 1814 57.308 0.000 CA 14 1815 40.049 0.000 CB 14 1818 56.528 0.000 CA 70 1819 39.860 0.000 CB 70 1822 65.307 0.000 CA 12 1823 30.778 0.000 CB 12 1826 58.066 0.000 CA 91 1827 40.072 0.000 CB 91 1830 55.370 0.000 CA 89 1831 31.376 0.000 CB 89 1834 53.026 0.000 CA 58 1835 46.072 0.000 CB 58 1838 56.219 0.000 CA 48 1839 38.123 0.000 CB 48 1842 56.077 0.000 CA 101 1843 41.393 0.000 CB 101 1846 53.955 0.000 CA 55 1847 28.568 0.000 CB 55 1850 59.270 0.000 CA 8 1851 68.993 0.000 CB 8 1854 61.174 0.000 CA 7 1855 70.306 0.000 CB 7 1858 58.301 0.000 CA 54 1859 66.371 0.000 CB 54 1862 60.559 0.000 CA 77 1863 62.630 0.000 CB 77 1866 54.288 0.000 CA 67 1867 38.014 0.000 CB 67 1870 54.702 0.000 CA 5 1871 30.554 0.000 CB 5 1874 66.148 0.000 CA 98 1875 68.097 0.000 CB 98 1878 63.639 0.000 CA 18 1879 69.314 0.000 CB 18 1882 65.307 0.000 CA 38 1883 68.288 0.000 CB 38 1886 54.662 0.000 CA 51 1887 42.334 0.000 CB 51 1890 61.291 0.000 CA 78 1891 70.283 0.000 CB 78 1898 53.341 0.000 CA 22 1899 38.931 0.000 CB 22 1902 57.247 0.000 CA 50 1903 42.545 0.000 CB 50 1906 55.168 0.000 CA 41 1907 17.415 0.000 CB 41 1913 58.689 0.000 CA 88 1914 32.203 0.000 CB 88 2792 8.304 0.000 H 97 2793 118.455 0.000 N 97 2804 56.827 0.000 CA 97 2805 31.577 0.000 CB 97 2819 3.909 0.000 HA 101 2820 3.465 0.000 HA 44 2821 4.756 0.000 HA 74 2822 4.665 0.000 HA 61 2823 4.360 0.000 HA 73 2824 4.717 0.000 HA 71 2825 4.625 0.000 HA 62 2826 4.702 0.000 HA 75 2827 5.170 0.000 HA 84 2828 4.842 0.000 HA 2 2829 4.110 0.000 HA 81 2830 4.294 0.000 HA 51 2831 4.701 0.000 HA 33 2832 4.351 0.000 HA 65 2834 4.217 0.000 HA 80 2835 4.474 0.000 HA 9 2836 4.181 0.000 HA 105 2837 4.676 0.000 HA 72 2838 4.584 0.000 HA 106 2839 4.322 0.000 HA 5 2840 4.955 0.000 HA 64 2841 4.515 0.000 HA 36 2842 4.874 0.000 HA 8 2843 4.024 0.000 HA 45 2844 5.371 0.000 HA 60 2845 4.499 0.000 HA 92 2846 4.260 0.000 HA 18 2847 4.112 0.000 HA 15 2848 4.305 0.000 HA 23 2849 4.297 0.000 HA 35 2850 4.536 0.000 HA 39 2851 4.044 0.000 HA 32 2852 4.548 0.000 HA 112 2853 4.730 0.000 HA 63 2854 3.523 0.000 HA 98 2855 3.072 0.000 HA 94 2856 4.002 0.000 HA 20 2857 4.391 0.000 HA 34 2858 4.874 0.000 HA 89 2859 4.221 0.000 HA 109 2860 4.570 0.000 HA 59 2861 4.323 0.000 HA 24 2862 4.276 0.000 HA 43 2863 4.694 0.000 HA 22 2864 4.255 0.000 HA 110 2865 3.986 0.000 HA 99 2866 3.828 0.000 HA 93 2867 4.688 0.000 HA 26 2868 4.687 0.000 HA 28 2869 4.457 0.000 HA 14 2870 3.929 0.000 HA 95 2871 4.777 0.000 HA 48 2872 4.110 0.000 HA 107 2873 4.194 0.000 HA 108 2874 3.883 0.000 HA 91 2875 3.729 0.000 HA 38 2876 3.209 0.000 HA 12 2877 3.897 0.000 HA 3 2878 4.419 0.000 HA 83 2879 4.563 0.000 HA 68 2880 5.356 0.000 HA 58 2881 4.214 0.000 HA 19 2882 4.049 0.000 HA 42 2883 4.152 0.000 HA 111 2884 4.638 0.000 HA 70 2885 4.589 0.000 HA 104 2886 4.433 0.000 HA 67 2887 3.573 0.000 HA 41 2888 4.292 0.000 HA 79 2889 4.121 0.000 HA 46 2890 3.904 0.000 HA2 102 2891 4.589 0.000 HA 25 2892 4.592 0.000 HA 27 2893 4.415 0.000 HA 55 2894 4.196 0.000 HA 82 2895 4.212 0.000 HA 16 2896 4.086 0.000 HA 103 2897 4.370 0.000 HA 78 2898 4.898 0.000 HA 13 2899 3.721 0.000 HA 56 2900 5.418 0.000 HA 69 2901 4.443 0.000 HA 90 2902 4.307 0.000 HA 88 2903 4.341 0.000 HA 57 2904 4.333 0.000 HA 47 2905 4.328 0.000 HA 100 2906 5.019 0.000 HA 54 2907 4.297 0.000 HA 7 2908 4.360 0.000 HA 6 2909 4.233 0.000 HA 76 2910 3.886 0.000 HA 66 2911 4.281 0.000 HA 4 2912 3.925 0.000 HA 97 2913 4.539 0.000 HA 17 2914 3.606 0.000 HA 37 2915 4.112 0.000 HA 50 2916 4.290 0.000 HA 77 2917 4.289 0.000 HA 29 2918 4.644 0.000 HA 21 2919 4.186 0.000 HA 49 2920 3.603 0.000 HA 40 2922 3.979 0.000 HA 96 2923 1.944 0.000 HB 44 2924 1.477 0.000 HB 74 2925 1.943 0.000 HB 73 2926 2.126 0.000 HB 71 2927 1.810 0.000 HB2 84 2928 2.004 0.000 HB 81 2929 3.145 0.000 HB2 33 2931 1.830 0.000 HB 80 2932 2.016 0.000 HB 105 2933 1.768 0.000 HB2 72 2934 2.727 0.000 HB2 106 2935 4.375 0.000 HB 8 2936 4.361 0.000 HB 18 2937 1.939 0.000 HB 15 2938 2.135 0.000 HB2 23 2939 2.113 0.000 HB 35 2940 2.780 0.000 HB2 39 2941 2.036 0.000 HB 32 2942 3.058 0.000 HB2 112 2943 3.972 0.000 HB 98 2944 1.967 0.000 HB2 94 2945 1.782 0.000 HB 20 2946 2.078 0.000 HB2 34 2947 2.804 0.000 HB2 89 2948 1.835 0.000 HB2 109 2949 1.694 0.000 HB 59 2950 1.845 0.000 HB2 24 2951 2.246 0.000 HB 43 2952 2.842 0.000 HB2 22 2953 1.604 0.000 HB2 110 2954 2.018 0.000 HB 99 2955 2.840 0.000 HB2 26 2956 2.838 0.000 HB2 28 2957 2.679 0.000 HB 14 2958 1.482 0.000 HB 95 2959 2.984 0.000 HB 48 2960 2.063 0.000 HB2 107 2961 1.819 0.000 HB 108 2962 4.006 0.000 HB 38 2963 1.519 0.000 HB 12 2964 1.889 0.000 HB 3 2965 2.117 0.000 HB2 68 2966 2.094 0.000 HB2 19 2967 2.200 0.000 HB2 42 2968 1.892 0.000 HB 111 2969 2.999 0.000 HB 67 2970 1.100 0.000 HB 41 2971 2.348 0.000 HB 46 2972 2.726 0.000 HB2 25 2973 2.638 0.000 HB2 27 2974 1.709 0.000 HB 82 2975 4.334 0.000 HB 78 2976 2.144 0.000 HB 56 2977 3.354 0.000 HB2 90 2978 2.013 0.000 HB2 88 2979 4.430 0.000 HB 7 2980 2.067 0.000 HB 4 2981 1.338 0.000 HB 97 2982 3.958 0.000 HB 77 2983 2.060 0.000 HB2 29 2984 3.230 0.000 HB2 21 2985 1.997 0.000 HB 49 2986 1.338 0.000 HB 40 2988 1.326 0.000 HB 96 2989 1.380 0.000 HB2 101 2990 1.802 0.000 HB2 61 2991 1.177 0.000 HB2 62 2992 1.913 0.000 HB2 75 2993 2.791 0.000 HB2 2 2994 1.710 0.000 HB2 51 2995 1.534 0.000 HB2 65 2996 1.180 0.000 HB2 9 2997 1.808 0.000 HB2 5 2998 2.403 0.000 HB2 64 2999 4.018 0.000 HB2 36 3000 2.729 0.000 HB2 60 3001 2.870 0.000 HB2 92 3002 2.360 0.000 HB2 63 3003 2.705 0.000 HB2 93 3004 1.522 0.000 HB2 91 3005 1.224 0.000 HB2 83 3006 1.011 0.000 HB2 58 3007 2.846 0.000 HB2 70 3008 2.838 0.000 HB2 104 3009 2.886 0.000 HB2 79 3010 1.665 0.000 HB2 55 3011 3.050 0.000 HB2 16 3012 1.338 0.000 HB2 103 3013 3.168 0.000 HB2 13 3014 2.866 0.000 HB2 69 3015 3.331 0.000 HB2 57 3016 1.723 0.000 HB2 47 3017 2.898 0.000 HB2 100 3018 3.819 0.000 HB2 54 3019 1.161 0.000 HB2 6 3020 2.432 0.000 HB2 76 3021 1.610 0.000 HB2 66 3022 2.777 0.000 HB2 17 3023 2.622 0.000 HB2 37 3024 1.486 0.000 HB2 50 3025 1.731 0.000 HB3 101 3026 1.943 0.000 HB3 61 3027 1.714 0.000 HB3 62 3028 2.319 0.000 HB3 75 3029 2.924 0.000 HB3 2 3030 2.098 0.000 HB3 51 3031 1.707 0.000 HB3 65 3032 1.384 0.000 HB3 9 3033 2.152 0.000 HB3 5 3034 2.541 0.000 HB3 64 3035 4.240 0.000 HB3 36 3036 3.071 0.000 HB3 60 3037 3.089 0.000 HB3 92 3038 2.742 0.000 HB3 63 3039 2.953 0.000 HB3 93 3040 1.896 0.000 HB3 91 3041 1.391 0.000 HB3 83 3042 1.331 0.000 HB3 58 3043 3.198 0.000 HB3 70 3044 3.048 0.000 HB3 104 3045 3.035 0.000 HB3 79 3046 2.594 0.000 HB3 55 3047 3.473 0.000 HB3 16 3048 1.050 0.000 HB3 103 3049 3.505 0.000 HB3 13 3050 3.036 0.000 HB3 69 3051 3.570 0.000 HB3 57 3052 2.255 0.000 HB3 47 3053 3.134 0.000 HB3 100 3054 4.395 0.000 HB3 54 3055 1.985 0.000 HB3 6 3056 2.749 0.000 HB3 76 3057 1.837 0.000 HB3 66 3058 2.925 0.000 HB3 17 3059 2.780 0.000 HB3 37 3060 1.928 0.000 HB3 50 3071 18.540 0.000 CG2 3 3072 0.939 0.000 HG2 3 3075 29.124 0.000 CG1 3 3076 1.352 0.000 HG12 3 3079 1.297 0.000 HG13 3 3082 14.165 0.000 CD1 3 3083 0.806 0.000 HD1 3 3090 36.895 0.000 CG 4 3094 2.363 0.000 HG 4 3101 27.640 0.000 CG 5 3102 1.708 0.000 HG2 5 3105 1.603 0.000 HG3 5 3108 43.156 0.000 CD 5 3109 3.228 0.000 HD 5 3118 27.189 0.000 CG 6 3119 1.388 0.000 HG 6 3122 24.200 0.000 CD1 6 3123 1.020 0.000 HD1 6 3126 25.973 0.000 CD2 6 3127 0.656 0.000 HD2 6 3134 21.779 0.000 CG2 7 3135 1.189 0.000 HG2 7 3142 19.873 0.000 CG2 8 3143 1.256 0.000 HG2 8 3152 26.939 0.000 CG 9 3153 1.615 0.000 HG 9 3156 25.564 0.000 CD1 9 3157 0.940 0.000 HD1 9 3160 23.207 0.000 CD2 9 3161 0.809 0.000 HD2 9 3168 22.769 0.000 CG1 12 3169 0.273 0.000 HG1 12 3172 21.144 0.000 CG2 12 3173 0.141 0.000 HG2 12 3180 26.990 0.000 CG 15 3181 1.774 0.000 HG2 15 3184 1.641 0.000 HG3 15 3187 43.401 0.000 CD 15 3188 3.206 0.000 HD2 15 3191 3.116 0.000 HD3 15 3198 21.655 0.000 CG2 18 3199 1.296 0.000 HG2 18 3202 2.019 0.000 HB3 19 3209 33.671 0.000 CG 19 3210 2.405 0.000 HG2 19 3213 2.318 0.000 HG3 19 3220 17.608 0.000 CG2 20 3221 0.765 0.000 HG2 20 3224 27.497 0.000 CG1 20 3225 1.271 0.000 HG12 20 3228 1.068 0.000 HG13 20 3231 13.111 0.000 CD1 20 3232 0.744 0.000 HD1 20 3235 3.119 0.000 HB3 21 3236 2.760 0.000 HB3 22 3237 2.017 0.000 HB3 23 3244 33.770 0.000 CG 23 3245 2.385 0.000 HG 23 3246 1.770 0.000 HB3 24 3253 24.805 0.000 CG 24 3254 1.429 0.000 HG 24 3260 29.072 0.000 CD 24 3261 1.675 0.000 HD 24 3267 42.016 0.000 CE 24 3271 2.987 0.000 HE 24 3276 2.626 0.000 HB3 25 3277 2.760 0.000 HB3 26 3278 1.958 0.000 HB3 29 3285 36.136 0.000 CG 29 3286 2.276 0.000 HG2 29 3289 2.203 0.000 HG3 29 3308 22.046 0.000 CG1 35 3309 1.001 0.000 HG1 35 3312 21.273 0.000 CG2 35 3313 1.054 0.000 HG2 35 3320 22.058 0.000 CG2 38 3321 1.219 0.000 HG2 38 3324 2.690 0.000 HB3 39 3329 26.820 0.000 CG 40 3330 1.026 0.000 HG 40 3333 25.574 0.000 CD1 40 3334 0.412 0.000 HD1 40 3337 23.194 0.000 CD2 40 3338 0.065 0.000 HD2 40 3341 2.107 0.000 HB3 42 3348 36.105 0.000 CG 42 3349 2.423 0.000 HG2 42 3352 2.265 0.000 HG3 42 3359 33.801 0.000 CG 43 3360 2.831 0.000 HG2 43 3363 2.229 0.000 HG3 43 3370 22.066 0.000 CG1 44 3371 0.748 0.000 HG1 44 3374 24.925 0.000 CG2 44 3375 0.420 0.000 HG2 44 3382 35.723 0.000 CG 46 3383 2.438 0.000 HG2 46 3386 2.278 0.000 HG3 46 3395 32.405 0.000 CG 47 3396 2.544 0.000 HG2 47 3399 2.453 0.000 HG3 47 3406 24.963 0.000 CG 49 3407 1.576 0.000 HG2 49 3410 1.496 0.000 HG3 49 3413 28.872 0.000 CD 49 3414 1.740 0.000 HD 49 3420 41.992 0.000 CE 49 3424 2.986 0.000 HE 49 3435 27.221 0.000 CG 50 3436 1.835 0.000 HG 50 3439 25.549 0.000 CD1 50 3440 0.831 0.000 HD1 50 3443 24.132 0.000 CD2 50 3444 0.860 0.000 HD2 50 3453 27.216 0.000 CG 51 3454 1.948 0.000 HG 51 3457 26.634 0.000 CD1 51 3458 1.043 0.000 HD1 51 3461 22.862 0.000 CD2 51 3462 0.862 0.000 HD2 51 3471 33.432 0.000 CG 55 3472 2.474 0.000 HG2 55 3475 2.396 0.000 HG3 55 3482 22.676 0.000 CG1 56 3483 0.788 0.000 HG1 56 3486 22.400 0.000 CG2 56 3487 0.893 0.000 HG2 56 3496 26.407 0.000 CG 58 3497 1.678 0.000 HG 58 3500 25.993 0.000 CD1 58 3501 0.897 0.000 HD1 58 3504 24.116 0.000 CD2 58 3505 0.901 0.000 HD2 58 3512 24.980 0.000 CG 59 3513 1.322 0.000 HG 59 3519 29.078 0.000 CD 59 3520 1.675 0.000 HD 59 3526 42.152 0.000 CE 59 3527 2.944 0.000 HE2 59 3530 2.882 0.000 HE3 59 3539 36.340 0.000 CG 61 3543 2.128 0.000 HG 61 3552 27.634 0.000 CG 62 3553 1.333 0.000 HG 62 3556 25.954 0.000 CD1 62 3557 0.369 0.000 HD1 62 3560 24.544 0.000 CD2 62 3561 0.553 0.000 HD2 62 3570 24.786 0.000 CG 65 3571 1.239 0.000 HG2 65 3574 1.128 0.000 HG3 65 3577 29.214 0.000 CD 65 3581 1.472 0.000 HD 65 3584 41.704 0.000 CE 65 3588 2.694 0.000 HE 65 3599 27.224 0.000 CG 66 3600 1.538 0.000 HG 66 3603 25.334 0.000 CD1 66 3604 0.911 0.000 HD1 66 3607 23.525 0.000 CD2 66 3608 0.859 0.000 HD2 66 3611 2.039 0.000 HB3 68 3618 36.344 0.000 CG 68 3619 2.298 0.000 HG2 68 3622 2.224 0.000 HG3 68 3629 22.333 0.000 CG1 71 3630 0.942 0.000 HG1 71 3633 21.945 0.000 CG2 71 3634 0.374 0.000 HG2 71 3637 1.675 0.000 HB3 72 3644 26.208 0.000 CG 72 3645 1.414 0.000 HG 72 3651 29.838 0.000 CD 72 3652 1.423 0.000 HD2 72 3655 1.309 0.000 HD3 72 3658 41.535 0.000 CE 72 3659 2.613 0.000 HE2 72 3662 2.466 0.000 HE3 72 3671 22.277 0.000 CG1 73 3672 0.617 0.000 HG1 73 3675 20.831 0.000 CG2 73 3676 0.791 0.000 HG2 73 3683 17.758 0.000 CG2 74 3684 0.622 0.000 HG2 74 3687 28.073 0.000 CG1 74 3688 1.279 0.000 HG12 74 3691 0.821 0.000 HG13 74 3694 14.603 0.000 CD1 74 3695 0.663 0.000 HD1 74 3704 36.679 0.000 CG 75 3705 2.448 0.000 HG 75 3710 21.656 0.000 CG2 78 3711 1.187 0.000 HG2 78 3718 36.136 0.000 CG 80 3719 2.202 0.000 HG2 80 3722 2.071 0.000 HG3 80 3729 22.388 0.000 CG1 81 3730 0.934 0.000 HG1 81 3733 21.868 0.000 CG2 81 3734 0.816 0.000 HG2 81 3741 18.331 0.000 CG2 82 3742 0.775 0.000 HG2 82 3745 26.817 0.000 CG1 82 3746 1.186 0.000 HG12 82 3749 1.056 0.000 HG13 82 3752 13.572 0.000 CD1 82 3753 0.710 0.000 HD1 82 3762 27.830 0.000 CG 83 3763 1.139 0.000 HG2 83 3766 0.906 0.000 HG3 83 3769 42.657 0.000 CD 83 3770 2.591 0.000 HD2 83 3773 2.081 0.000 HD3 83 3776 1.739 0.000 HB3 84 3783 36.999 0.000 CG 84 3784 2.123 0.000 HG2 84 3787 2.002 0.000 HG3 84 3790 1.933 0.000 HB3 88 3797 25.796 0.000 CG 88 3798 1.499 0.000 HG 88 3804 29.521 0.000 CD 88 3805 1.756 0.000 HD 88 3811 42.066 0.000 CE 88 3815 3.016 0.000 HE 88 3822 1.953 0.000 HB3 89 3829 27.032 0.000 CG 89 3830 1.591 0.000 HG2 89 3833 1.853 0.000 HG3 89 3836 42.551 0.000 CD 89 3837 3.250 0.000 HD2 89 3840 3.200 0.000 HD3 89 3843 3.298 0.000 HB3 90 3850 27.424 0.000 CG 91 3851 1.892 0.000 HG 91 3854 25.484 0.000 CD1 91 3855 0.943 0.000 HD1 91 3858 22.877 0.000 CD2 91 3859 0.843 0.000 HD2 91 3862 2.598 0.000 HB3 94 3867 32.197 0.000 CG 97 3868 1.602 0.000 HG2 97 3871 1.698 0.000 HG3 97 3878 21.532 0.000 CG2 98 3879 0.766 0.000 HG2 98 3886 36.345 0.000 CG 99 3887 2.352 0.000 HG2 99 3890 2.165 0.000 HG3 99 3899 27.246 0.000 CG 101 3900 1.919 0.000 HG 101 3903 26.606 0.000 CD1 101 3904 0.726 0.000 HD1 101 3907 22.901 0.000 CD2 101 3908 0.675 0.000 HD2 101 3911 3.826 0.000 HA3 102 3918 26.824 0.000 CG 103 3919 1.570 0.000 HG 103 3922 25.371 0.000 CD1 103 3923 0.771 0.000 HD1 103 3926 22.958 0.000 CD2 103 3927 0.719 0.000 HD2 103 3934 21.488 0.000 CG1 105 3935 0.895 0.000 HG1 105 3938 20.822 0.000 CG2 105 3939 0.879 0.000 HG2 105 3942 2.611 0.000 HB3 106 3943 1.999 0.000 HB3 107 3950 36.139 0.000 CG 107 3951 2.290 0.000 HG2 107 3954 2.233 0.000 HG3 107 3961 25.051 0.000 CG 108 3962 1.459 0.000 HG2 108 3965 1.409 0.000 HG3 108 3968 28.932 0.000 CD 108 3969 1.666 0.000 HD 108 3975 42.056 0.000 CE 108 3976 2.989 0.000 HE 108 3982 1.776 0.000 HB3 109 3989 25.186 0.000 CG 109 3990 1.443 0.000 HG2 109 3993 1.360 0.000 HG3 109 3996 29.076 0.000 CD 109 3997 1.665 0.000 HD 109 4003 42.120 0.000 CE 109 4004 2.980 0.000 HE 109 4012 1.483 0.000 HB3 110 4019 27.029 0.000 CG 110 4020 1.551 0.000 HG 110 4023 25.371 0.000 CD1 110 4024 0.845 0.000 HD1 110 4027 23.511 0.000 CD2 110 4028 0.787 0.000 HD2 110 4035 36.132 0.000 CG 111 4036 2.202 0.000 HG2 111 4039 2.126 0.000 HG3 111 4042 3.106 0.000 HB3 33 4043 4.353 0.000 HA 1 4044 54.692 0.000 CA 1 4045 42.754 0.000 CB 1 4046 1.409 0.000 HB2 1 4047 1.290 0.000 HB3 1 4054 27.031 0.000 CG 1 4058 1.469 0.000 HG 1 4059 4.314 0.000 HA 11 4060 65.734 0.000 CA 11 4061 31.375 0.000 CB 11 4062 2.305 0.000 HB3 11 4063 1.020 0.000 HB2 11 4070 28.793 0.000 CG 11 4071 1.976 0.000 HG2 11 4074 1.940 0.000 HG3 11 4077 49.684 0.000 CD 11 4078 3.654 0.000 HD2 11 4081 2.812 0.000 HD3 11 4087 4.778 0.000 HA 53 4088 63.933 0.000 CA 53 4089 31.686 0.000 CB 53 4090 2.383 0.000 HB3 53 4091 1.824 0.000 HB2 53 4098 27.855 0.000 CG 53 4099 2.034 0.000 HG2 53 4102 1.922 0.000 HG3 53 4105 50.201 0.000 CD 53 4106 3.757 0.000 HD2 53 4109 3.610 0.000 HD3 53 4137 4.128 0.000 HA 10 4140 2.347 0.000 HB2 10 4143 2.133 0.000 HB3 10 4146 33.031 0.000 CG 10 4147 2.496 0.000 HG 10 4148 4.242 0.000 HA 52 4151 2.396 0.000 HB2 52 4154 2.242 0.000 HB3 52 4157 36.552 0.000 CG 52 4158 2.602 0.000 HG2 52 4161 2.327 0.000 HG3 52 4164 4.767 0.000 HA 85 4167 2.024 0.000 HB 85 4170 16.341 0.000 CG2 85 4171 1.268 0.000 HG2 85 4174 26.621 0.000 CG1 85 4175 1.194 0.000 HG12 85 4178 0.927 0.000 HG13 85 4181 12.956 0.000 CD1 85 4182 0.267 0.000 HD1 85 4199 3.678 0.000 HD2 31 4200 50.948 0.000 CD 31 4201 3.890 0.000 HD3 31 4202 27.668 0.000 CG 31 4203 2.035 0.000 HG3 31 4204 2.003 0.000 HG2 31 4205 32.018 0.000 CB 31 4206 2.279 0.000 HB2 31 4207 1.819 0.000 HB3 31 4208 62.819 0.000 CA 31 4209 4.453 0.000 HA 31 4210 1.957 0.000 HB3 34 4211 55.383 0.000 CA 34 4214 29.929 0.000 CB 34 4219 33.811 0.000 CG 34 4220 2.329 0.000 HG 34 4221 4.390 0.000 HA 30 4224 2.074 0.000 HB 30 4231 20.812 0.000 CG1 30 4232 0.948 0.000 HG 30 4233 20.987 0.000 CG2 32 4234 0.955 0.000 HG2 32 4238 0.906 0.000 HG1 32 4239 21.234 0.000 CG1 32 4240 2.998 0.000 HB3 112 4241 4.103 0.000 HD2 86 4242 51.245 0.000 CD 86 4243 27.137 0.000 CG 86 4244 3.982 0.000 HD3 86 4245 2.291 0.000 HG2 86 4246 1.984 0.000 HG3 86 4247 31.064 0.000 CB 86 4248 2.479 0.000 HB2 86 4249 2.240 0.000 HB3 86 4250 61.000 0.000 CA 86 4251 4.781 0.000 HA 86 4253 4.308 0.000 HA 87 4254 65.971 0.000 CA 87 4255 31.789 0.000 CB 87 4256 2.377 0.000 HB2 87 4257 2.069 0.000 HB3 87 4258 28.691 0.000 CG 87 4259 2.057 0.000 HG2 87 4260 1.767 0.000 HG3 87 4261 50.412 0.000 CD 87 4262 3.786 0.000 HD2 87 4263 3.719 0.000 HD3 87 4264 7.693 0.000 HD21 2 4265 112.020 0.000 ND2 2 4266 7.064 0.000 HD22 2 4267 8.138 0.000 HE21 10 4268 7.000 0.000 HE22 10 4269 116.689 0.000 NE2 10 4270 7.404 0.000 HE21 19 4271 110.980 0.000 NE2 19 4272 6.796 0.000 HE22 19 4273 7.622 0.000 HD21 22 4274 6.914 0.000 HD22 22 4275 113.046 0.000 ND2 22 4276 7.569 0.000 HE21 23 4277 6.890 0.000 HE22 23 4278 112.404 0.000 NE2 23 4279 7.622 0.000 HD21 26 4280 6.914 0.000 HD22 26 4281 113.121 0.000 ND2 26 4282 2.727 0.000 HB3 27 4283 2.763 0.000 HB3 28 4284 7.622 0.000 HD21 28 4285 6.914 0.000 HD22 28 4286 112.965 0.000 ND2 28 4287 7.528 0.000 HE21 34 4288 6.920 0.000 HE22 34 4289 111.939 0.000 NE2 34 4290 7.717 0.000 HD21 39 4291 7.013 0.000 HD22 39 4292 111.787 0.000 ND2 39 4293 1.680 0.000 HE 43 4294 18.134 0.000 CE 43 4295 1.706 0.000 HE 47 4296 18.668 0.000 CE 47 4297 7.514 0.000 HD21 48 4298 114.558 0.000 ND2 48 4299 8.263 0.000 HD22 48 4300 7.802 0.000 HE21 55 4301 113.779 0.000 NE2 55 4302 6.929 0.000 HE22 55 4303 55.952 0.000 CA 57 4304 26.704 0.000 CB 57 4305 7.612 0.000 HD21 67 4306 113.292 0.000 ND2 67 4307 6.922 0.000 HD22 67 4308 7.421 0.000 HD21 79 4309 6.750 0.000 HD22 79 4310 112.412 0.000 ND2 79 4311 1.919 0.000 HE 97 4312 17.918 0.000 CE 97 4317 6.394 0.000 HD 37 4318 132.138 0.000 CD1 37 4319 6.835 0.000 HD 94 4320 131.768 0.000 CD1 94 4321 7.269 0.000 HD 16 4322 132.375 0.000 CD1 16 4323 6.839 0.000 HD 70 4324 132.376 0.000 CD1 70 4325 6.992 0.000 HD 69 4326 132.498 0.000 CD1 69 4327 117.462 0.000 CE1 37 4328 6.507 0.000 HE 37 4329 118.001 0.000 CE1 94 4330 6.793 0.000 HE 94 4331 117.689 0.000 CE1 16 4332 6.990 0.000 HE 16 4333 117.672 0.000 CE1 70 4348 6.614 0.000 HE 70 4353 117.569 0.000 CE1 69 4354 6.759 0.000 HE 69 4357 5.958 0.000 HD 93 4358 129.900 0.000 CD1 93 4359 6.186 0.000 HE 93 4360 130.175 0.000 CE1 93 4361 6.651 0.000 HZ 93 4362 128.208 0.000 CZ 93 4363 7.299 0.000 HD 60 4364 131.050 0.000 CD1 60 4365 130.821 0.000 CE1 60 4366 7.137 0.000 HE 60 4367 127.627 0.000 CZ 60 4368 7.086 0.000 HZ 60 4369 7.079 0.000 HD 100 4370 131.230 0.000 CD1 100 4371 7.267 0.000 HE 100 4372 130.293 0.000 CE1 100 4373 128.885 0.000 CZ 100 4374 7.383 0.000 HZ 100 4375 7.050 0.000 HD 104 4376 131.149 0.000 CD1 104 4377 6.891 0.000 HE 104 4378 130.945 0.000 CE1 104 4379 7.142 0.000 HZ 104 4380 129.282 0.000 CZ 104 4381 6.712 0.000 HD1 90 4382 120.178 0.000 CE3 90 4383 6.816 0.000 HD1 13 4384 127.368 0.000 CD1 13 4385 9.471 0.000 HE1 13 4386 126.815 0.000 NE1 13 4387 7.073 0.000 HZ2 13 4388 112.600 0.000 CZ2 13 4389 123.022 0.000 CH2 13 4390 6.611 0.000 HH2 13 4391 121.212 0.000 CZ3 13 4392 6.219 0.000 HZ3 13 4393 120.349 0.000 CE3 13 4394 7.412 0.000 HE3 13 4395 125.500 0.000 CD1 90 4396 9.187 0.000 HE1 90 4397 125.918 0.000 NE1 90 4398 7.104 0.000 HZ2 90 4399 112.897 0.000 CZ2 90 4400 7.384 0.000 HE3 90 4401 121.617 0.000 CZ3 90 4402 6.747 0.000 HZ3 90 4403 122.526 0.000 CH2 90 4404 6.638 0.000 HH2 90 4405 6.752 0.000 HD2 63 4406 118.370 0.000 CD2 63 4407 7.101 0.000 HD2 33 4408 119.416 0.000 CD2 33 4409 7.222 0.000 HD2 57 4410 119.522 0.000 CD2 57 4411 7.366 0.000 HE 5 4412 84.670 0.000 NE 5 4413 6.379 0.000 HE 83 4414 83.124 0.000 NE 83 4415 7.531 0.000 HE 89 4416 83.701 0.000 NE 89 4417 7.296 0.000 HE 15 4418 84.693 0.000 NE 15 4419 178.454 0.000 C 101 4420 177.712 0.000 C 44 4421 175.508 0.000 C 74 4422 174.417 0.000 C 61 4423 174.678 0.000 C 73 4424 175.573 0.000 C 62 4425 175.900 0.000 C 71 4426 175.682 0.000 C 84 4427 176.839 0.000 C 81 4428 176.686 0.000 C 2 4429 175.551 0.000 C 65 4430 177.450 0.000 C 75 4431 179.414 0.000 C 51 4432 175.639 0.000 C 80 4433 177.341 0.000 C 9 4434 174.962 0.000 C 105 4435 174.417 0.000 C 72 4436 176.533 0.000 C 106 4437 175.748 0.000 C 5 4438 175.202 0.000 C 64 4439 174.046 0.000 C 36 4440 171.100 0.000 C 8 4441 177.079 0.000 C 45 4442 176.184 0.000 C 60 4443 179.196 0.000 C 92 4444 175.289 0.000 C 18 4445 178.170 0.000 C 15 4446 175.988 0.000 C 23 4447 175.224 0.000 C 35 4448 177.013 0.000 C 39 4449 172.562 0.000 C 63 4450 176.664 0.000 C 20 4451 178.126 0.000 C 94 4452 176.424 0.000 C 24 4453 178.519 0.000 C 43 4454 177.253 0.000 C 110 4455 178.912 0.000 C 14 4456 179.414 0.000 C 95 4457 177.624 0.000 C 12 4458 176.599 0.000 C 38 4459 181.203 0.000 C 41 4460 174.940 0.000 C 102 4461 176.424 0.000 C 82 4462 175.442 0.000 C 55 4463 176.948 0.000 C 103 4464 176.053 0.000 C 78 4465 176.053 0.000 C 25 4466 176.097 0.000 C 27 4467 178.934 0.000 C 46 4468 174.046 0.000 C 79 4469 175.246 0.000 C 104 4470 174.220 0.000 C 67 4471 176.708 0.000 C 19 4472 179.894 0.000 C 91 4473 177.384 0.000 C 108 4474 178.541 0.000 C 48 4475 174.504 0.000 C 68 4476 179.392 0.000 C 42 4477 176.381 0.000 C 111 4478 174.962 0.000 C 21 4479 173.325 0.000 C 83 4480 179.828 0.000 C 49 4481 177.712 0.000 C 40 4482 177.275 0.000 C 107 4483 176.031 0.000 C 3 4484 173.107 0.000 C 70 4485 175.573 0.000 C 58 4486 175.311 0.000 C 93 4487 175.093 0.000 C 26 4488 175.115 0.000 C 28 4489 178.694 0.000 C 99 4490 176.752 0.000 C 109 4491 177.079 0.000 C 89 4492 177.297 0.000 C 98 4493 177.559 0.000 C 16 4494 178.301 0.000 C 13 4495 174.548 0.000 C 69 4496 176.381 0.000 C 56 4497 176.795 0.000 C 90 4498 177.493 0.000 C 88 4499 173.435 0.000 C 57 4500 173.893 0.000 C 54 4501 177.864 0.000 C 47 4502 176.926 0.000 C 100 4503 176.642 0.000 C 6 4504 176.511 0.000 C 66 4505 177.864 0.000 C 76 4506 177.886 0.000 C 97 4507 177.559 0.000 C 4 4508 174.242 0.000 C 7 4509 176.599 0.000 C 37 4510 176.381 0.000 C 77 4511 178.214 0.000 C 50 4512 178.345 0.000 C 17 4513 173.806 0.000 C 59 4514 176.178 0.000 C 22 4515 180.330 0.000 C 96 4520 176.250 0.000 C 29 4521 174.678 0.000 C 32 4522 175.508 0.000 C 34 4523 176.904 0.000 C 31 4524 175.791 0.000 C 1 4525 179.872 0.000 C 11 4526 179.086 0.000 C 87 4527 176.664 0.000 C 53 4528 176.132 0.000 C 33 4529 7.167 0.000 HD2 21 4530 119.548 0.000 CD2 21 4531 6.984 0.000 HD2 112 4532 119.147 0.000 CD2 112 4544 0.722 0.000 HD1 1 4545 0.630 0.000 HD2 1 4546 23.938 0.000 CD1 1 4547 25.202 0.000 CD2 1 4548 5.905 0.000 HG 54 ; save_