data_30317 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of PaurTx-3 ; _BMRB_accession_number 30317 _BMRB_flat_file_name bmr30317.str _Entry_type original _Submission_date 2017-07-06 _Accession_date 2017-07-06 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Agwa A. J. . 2 Schroeder C. I. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 spectral_peak_list 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 222 "13C chemical shifts" 93 "15N chemical shifts" 34 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-05-08 update BMRB 'update entry citation' 2017-09-07 original author 'original release' stop_ _Original_release_date 2017-07-20 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Gating modifier toxins isolated from spider venom: Modulation of voltage-gated sodium channels and the role of lipid membranes ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29703751 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Agwa Akello . . 2 Peigneur Steve . . 3 Chow ChunYuen . . 4 Lawrence Nicole . . 5 Craik David . . 6 Tytgat Jan . . 7 King Glenn . . 8 Henriques Sonia . . 9 Schroeder Christina . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 293 _Journal_issue 23 _Journal_ISSN 1083-351X _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 9041 _Page_last 9052 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Beta-theraphotoxin-Ps1a _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Beta-theraphotoxin-Ps1a _Molecular_mass 4072.825 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 34 _Mol_residue_sequence ; DCLGFLWKCNPSNDKCCRPN LVCSRKDKWCKYQI ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ASP 2 2 CYS 3 3 LEU 4 4 GLY 5 5 PHE 6 6 LEU 7 7 TRP 8 8 LYS 9 9 CYS 10 10 ASN 11 11 PRO 12 12 SER 13 13 ASN 14 14 ASP 15 15 LYS 16 16 CYS 17 17 CYS 18 18 ARG 19 19 PRO 20 20 ASN 21 21 LEU 22 22 VAL 23 23 CYS 24 24 SER 25 25 ARG 26 26 LYS 27 27 ASP 28 28 LYS 29 29 TRP 30 30 CYS 31 31 LYS 32 32 TYR 33 33 GLN 34 34 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 'Chilean copper tarantula' 269635 Eukaryota Metazoa Paraphysa Scrofa 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 $entity_1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1 mg/mL PaurTx-3, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mg/mL 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1 mg/mL PaurTx-3, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mg/mL 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_1D_1H_8 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 1H' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_ECOSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D ECOSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4 . pH pressure 1 . atm temperature 283 . K stop_ save_ save_sample_conditions_3 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4 . pH pressure 1 . atm temperature 288 . K stop_ save_ save_sample_conditions_4 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4 . pH pressure 1 . atm temperature 293 . K stop_ save_ save_sample_conditions_5 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4 . pH pressure 1 . atm temperature 303 . K stop_ save_ save_sample_conditions_6 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4 . pH pressure 1 . atm temperature 308 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . 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 water H 1 protons ppm 4.768 internal direct . . . 1.0 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D NOESY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H NOESY' '1D 1H' '2D ECOSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . 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 ASP HA H 4.338 0.001 . 2 1 1 ASP HB2 H 2.762 0.001 . 3 1 1 ASP HB3 H 2.904 0.001 . 4 1 1 ASP CA C 53.258 0.000 . 5 1 1 ASP CB C 38.879 0.055 . 6 2 2 CYS H H 8.570 0.000 . 7 2 2 CYS HA H 4.891 0.008 . 8 2 2 CYS HB2 H 3.139 0.001 . 9 2 2 CYS HB3 H 3.286 0.005 . 10 2 2 CYS CA C 54.516 0.000 . 11 2 2 CYS CB C 44.027 0.017 . 12 2 2 CYS N N 116.711 0.000 . 13 3 3 LEU H H 8.498 0.003 . 14 3 3 LEU HA H 3.932 0.007 . 15 3 3 LEU HB2 H 1.483 0.001 . 16 3 3 LEU HB3 H 1.734 0.001 . 17 3 3 LEU HG H 1.532 0.001 . 18 3 3 LEU HD1 H 1.075 0.002 . 19 3 3 LEU HD2 H 0.889 0.003 . 20 3 3 LEU CA C 54.082 0.000 . 21 3 3 LEU CB C 43.665 0.000 . 22 3 3 LEU CG C 26.230 0.000 . 23 3 3 LEU CD1 C 26.246 0.000 . 24 3 3 LEU CD2 C 22.232 0.000 . 25 3 3 LEU N N 120.911 0.000 . 26 4 4 GLY H H 7.582 0.003 . 27 4 4 GLY HA2 H 2.963 0.004 . 28 4 4 GLY HA3 H 2.876 0.002 . 29 4 4 GLY CA C 41.927 0.000 . 30 4 4 GLY N N 112.323 0.000 . 31 5 5 PHE H H 8.291 0.003 . 32 5 5 PHE HA H 3.955 0.010 . 33 5 5 PHE HB2 H 2.796 0.009 . 34 5 5 PHE HB3 H 2.983 0.002 . 35 5 5 PHE HD1 H 7.058 0.000 . 36 5 5 PHE HD2 H 7.058 0.000 . 37 5 5 PHE HE1 H 7.439 0.004 . 38 5 5 PHE HE2 H 7.439 0.004 . 39 5 5 PHE CA C 58.797 0.000 . 40 5 5 PHE CB C 39.033 0.008 . 41 5 5 PHE N N 118.531 0.000 . 42 6 6 LEU H H 8.856 0.003 . 43 6 6 LEU HA H 3.222 0.004 . 44 6 6 LEU HB2 H 0.886 0.004 . 45 6 6 LEU HB3 H 1.607 0.006 . 46 6 6 LEU HG H 0.200 0.018 . 47 6 6 LEU HD1 H -0.281 0.005 . 48 6 6 LEU HD2 H -0.525 0.006 . 49 6 6 LEU CB C 38.612 0.000 . 50 6 6 LEU CG C 24.993 0.000 . 51 6 6 LEU CD1 C 21.921 0.000 . 52 6 6 LEU CD2 C 25.100 0.000 . 53 6 6 LEU N N 120.816 0.000 . 54 7 7 TRP H H 8.367 0.002 . 55 7 7 TRP HA H 4.330 0.002 . 56 7 7 TRP HB2 H 3.246 0.007 . 57 7 7 TRP HB3 H 3.356 0.003 . 58 7 7 TRP HD1 H 7.162 0.005 . 59 7 7 TRP HE1 H 10.168 0.005 . 60 7 7 TRP HE3 H 7.804 0.001 . 61 7 7 TRP HZ2 H 7.557 0.001 . 62 7 7 TRP HH2 H 7.314 0.001 . 63 7 7 TRP CA C 56.379 0.000 . 64 7 7 TRP CB C 28.688 0.000 . 65 7 7 TRP N N 122.420 0.000 . 66 7 7 TRP NE1 N 129.674 0.000 . 67 8 8 LYS H H 8.326 0.002 . 68 8 8 LYS HA H 4.729 0.014 . 69 8 8 LYS HB2 H 1.852 0.003 . 70 8 8 LYS HB3 H 1.943 0.002 . 71 8 8 LYS HG2 H 1.599 0.002 . 72 8 8 LYS HG3 H 1.599 0.002 . 73 8 8 LYS HD2 H 1.713 0.002 . 74 8 8 LYS HD3 H 1.713 0.002 . 75 8 8 LYS HE2 H 3.092 0.000 . 76 8 8 LYS HE3 H 3.092 0.000 . 77 8 8 LYS HZ H 7.554 0.002 . 78 8 8 LYS CA C 57.023 0.000 . 79 8 8 LYS CB C 32.215 0.008 . 80 8 8 LYS CG C 24.887 0.000 . 81 8 8 LYS CD C 28.122 0.000 . 82 8 8 LYS N N 121.775 0.000 . 83 9 9 CYS H H 8.293 0.002 . 84 9 9 CYS HA H 4.894 0.002 . 85 9 9 CYS HB2 H 3.061 0.000 . 86 9 9 CYS HB3 H 3.061 0.000 . 87 9 9 CYS N N 118.266 0.000 . 88 10 10 ASN H H 9.061 0.002 . 89 10 10 ASN HA H 5.155 0.006 . 90 10 10 ASN HB2 H 2.765 0.006 . 91 10 10 ASN HB3 H 3.020 0.005 . 92 10 10 ASN HD21 H 7.739 0.001 . 93 10 10 ASN HD22 H 7.108 0.000 . 94 10 10 ASN CA C 48.372 0.000 . 95 10 10 ASN CB C 40.051 0.044 . 96 10 10 ASN N N 119.103 0.000 . 97 11 11 PRO HA H 3.854 0.004 . 98 11 11 PRO HB2 H 2.007 0.005 . 99 11 11 PRO HB3 H 2.106 0.005 . 100 11 11 PRO HG2 H 1.885 0.006 . 101 11 11 PRO HG3 H 1.885 0.006 . 102 11 11 PRO HD2 H 3.858 0.012 . 103 11 11 PRO HD3 H 3.979 0.006 . 104 11 11 PRO CA C 64.766 0.000 . 105 11 11 PRO CB C 31.856 0.005 . 106 11 11 PRO CG C 27.747 0.000 . 107 11 11 PRO CD C 50.648 0.005 . 108 12 12 SER H H 7.801 0.002 . 109 12 12 SER HA H 4.423 0.005 . 110 12 12 SER HB2 H 3.812 0.005 . 111 12 12 SER HB3 H 3.921 0.003 . 112 12 12 SER CA C 59.122 0.000 . 113 12 12 SER CB C 63.183 0.042 . 114 12 12 SER N N 110.477 0.000 . 115 13 13 ASN H H 7.596 0.001 . 116 13 13 ASN HA H 4.642 0.003 . 117 13 13 ASN HB2 H 2.561 0.003 . 118 13 13 ASN HB3 H 2.665 0.005 . 119 13 13 ASN HD21 H 7.440 0.002 . 120 13 13 ASN HD22 H 6.792 0.001 . 121 13 13 ASN CA C 52.662 0.000 . 122 13 13 ASN CB C 37.453 0.005 . 123 13 13 ASN N N 120.982 0.000 . 124 14 14 ASP H H 8.618 0.002 . 125 14 14 ASP HA H 4.152 0.008 . 126 14 14 ASP HB2 H 2.542 0.003 . 127 14 14 ASP HB3 H 3.025 0.005 . 128 14 14 ASP CA C 54.185 0.000 . 129 14 14 ASP CB C 41.546 0.025 . 130 14 14 ASP N N 123.778 0.000 . 131 15 15 LYS H H 7.987 0.002 . 132 15 15 LYS HA H 4.657 0.004 . 133 15 15 LYS HB2 H 1.611 0.002 . 134 15 15 LYS HB3 H 2.371 0.002 . 135 15 15 LYS HG2 H 1.385 0.003 . 136 15 15 LYS HG3 H 1.385 0.003 . 137 15 15 LYS HD2 H 1.501 0.005 . 138 15 15 LYS HD3 H 1.501 0.005 . 139 15 15 LYS HE2 H 2.950 0.000 . 140 15 15 LYS HE3 H 2.950 0.000 . 141 15 15 LYS HZ H 7.486 0.004 . 142 15 15 LYS CA C 54.297 0.000 . 143 15 15 LYS CB C 31.198 0.000 . 144 15 15 LYS N N 127.238 0.000 . 145 16 16 CYS H H 9.202 0.001 . 146 16 16 CYS HA H 4.889 0.006 . 147 16 16 CYS HB2 H 2.666 0.002 . 148 16 16 CYS HB3 H 2.788 0.000 . 149 16 16 CYS CA C 56.691 0.000 . 150 16 16 CYS CB C 38.803 0.011 . 151 16 16 CYS N N 122.223 0.000 . 152 17 17 CYS H H 9.322 0.001 . 153 17 17 CYS HA H 4.370 0.003 . 154 17 17 CYS HB2 H 2.685 0.008 . 155 17 17 CYS HB3 H 3.123 0.004 . 156 17 17 CYS CA C 52.779 0.000 . 157 17 17 CYS CB C 41.834 0.000 . 158 17 17 CYS N N 121.974 0.000 . 159 18 18 ARG H H 8.734 0.003 . 160 18 18 ARG HA H 4.340 0.007 . 161 18 18 ARG HB2 H 1.964 0.004 . 162 18 18 ARG HB3 H 1.964 0.004 . 163 18 18 ARG HG2 H 1.775 0.018 . 164 18 18 ARG HG3 H 1.779 0.019 . 165 18 18 ARG HD2 H 3.112 0.006 . 166 18 18 ARG HD3 H 3.300 0.003 . 167 18 18 ARG HE H 7.149 0.004 . 168 18 18 ARG CB C 32.201 0.000 . 169 18 18 ARG CG C 27.299 0.000 . 170 18 18 ARG CD C 42.546 0.007 . 171 18 18 ARG N N 125.425 0.000 . 172 19 19 PRO HA H 4.533 0.005 . 173 19 19 PRO HB2 H 2.221 0.004 . 174 19 19 PRO HB3 H 2.329 0.007 . 175 19 19 PRO HG2 H 1.730 0.004 . 176 19 19 PRO HG3 H 1.968 0.003 . 177 19 19 PRO HD2 H 3.527 0.011 . 178 19 19 PRO HD3 H 3.535 0.016 . 179 19 19 PRO CA C 63.574 0.000 . 180 19 19 PRO CB C 35.002 0.016 . 181 19 19 PRO CG C 23.884 0.043 . 182 19 19 PRO CD C 50.193 0.009 . 183 20 20 ASN H H 8.483 0.002 . 184 20 20 ASN HA H 4.798 0.003 . 185 20 20 ASN HB2 H 2.879 0.002 . 186 20 20 ASN HB3 H 2.951 0.003 . 187 20 20 ASN HD21 H 6.988 0.001 . 188 20 20 ASN HD22 H 6.099 0.002 . 189 20 20 ASN CA C 55.987 0.000 . 190 20 20 ASN CB C 39.107 0.038 . 191 20 20 ASN N N 118.023 0.000 . 192 21 21 LEU H H 7.935 0.010 . 193 21 21 LEU HA H 5.421 0.003 . 194 21 21 LEU HB2 H 0.957 0.006 . 195 21 21 LEU HB3 H 2.296 0.001 . 196 21 21 LEU HG H 0.883 0.005 . 197 21 21 LEU HD1 H 1.396 0.004 . 198 21 21 LEU HD2 H 0.240 0.002 . 199 21 21 LEU CA C 53.437 0.000 . 200 21 21 LEU CB C 45.961 0.020 . 201 21 21 LEU CG C 27.124 0.000 . 202 21 21 LEU CD1 C 24.296 0.000 . 203 21 21 LEU CD2 C 24.264 0.000 . 204 21 21 LEU N N 118.042 0.000 . 205 22 22 VAL H H 8.963 0.002 . 206 22 22 VAL HA H 4.296 0.002 . 207 22 22 VAL HB H 1.880 0.006 . 208 22 22 VAL HG1 H 0.888 0.004 . 209 22 22 VAL HG2 H 0.740 0.000 . 210 22 22 VAL CA C 60.902 0.000 . 211 22 22 VAL CB C 32.202 0.000 . 212 22 22 VAL CG1 C 20.915 0.000 . 213 22 22 VAL CG2 C 19.644 0.000 . 214 22 22 VAL N N 115.781 0.000 . 215 23 23 CYS H H 9.420 0.001 . 216 23 23 CYS HA H 4.576 0.003 . 217 23 23 CYS HB2 H 2.545 0.001 . 218 23 23 CYS HB3 H 3.184 0.004 . 219 23 23 CYS CA C 55.845 0.000 . 220 23 23 CYS CB C 37.740 0.046 . 221 23 23 CYS N N 125.898 0.000 . 222 24 24 SER H H 7.977 0.005 . 223 24 24 SER HA H 4.362 0.006 . 224 24 24 SER HB2 H 3.712 0.002 . 225 24 24 SER HB3 H 3.910 0.002 . 226 24 24 SER CA C 57.352 0.000 . 227 24 24 SER CB C 63.298 0.060 . 228 24 24 SER N N 123.708 0.000 . 229 25 25 ARG H H 8.853 0.002 . 230 25 25 ARG HA H 3.777 0.002 . 231 25 25 ARG HB2 H 1.718 0.001 . 232 25 25 ARG HB3 H 1.816 0.001 . 233 25 25 ARG HG2 H 1.609 0.002 . 234 25 25 ARG HG3 H 1.609 0.002 . 235 25 25 ARG HD2 H 3.197 0.007 . 236 25 25 ARG HD3 H 3.197 0.007 . 237 25 25 ARG HE H 7.268 0.001 . 238 25 25 ARG CA C 56.890 0.000 . 239 25 25 ARG CB C 29.635 0.009 . 240 25 25 ARG CG C 28.104 0.000 . 241 25 25 ARG CD C 43.045 0.000 . 242 25 25 ARG N N 130.463 0.000 . 243 26 26 LYS H H 7.787 0.001 . 244 26 26 LYS HA H 4.059 0.002 . 245 26 26 LYS HB2 H 1.426 0.001 . 246 26 26 LYS HB3 H 1.648 0.005 . 247 26 26 LYS HG2 H 1.177 0.004 . 248 26 26 LYS HG3 H 1.285 0.002 . 249 26 26 LYS HE2 H 2.957 0.000 . 250 26 26 LYS HE3 H 2.957 0.000 . 251 26 26 LYS HZ H 7.502 0.001 . 252 26 26 LYS CA C 57.877 0.000 . 253 26 26 LYS CB C 33.239 0.022 . 254 26 26 LYS CG C 24.480 0.022 . 255 26 26 LYS N N 116.089 0.000 . 256 27 27 ASP H H 7.314 0.002 . 257 27 27 ASP HA H 4.172 0.002 . 258 27 27 ASP HB2 H 0.572 0.003 . 259 27 27 ASP HB3 H 0.958 0.002 . 260 27 27 ASP CA C 55.200 0.000 . 261 27 27 ASP CB C 39.143 0.037 . 262 27 27 ASP N N 113.968 0.000 . 263 28 28 LYS H H 8.074 0.002 . 264 28 28 LYS HA H 3.703 0.002 . 265 28 28 LYS HB2 H 2.059 0.006 . 266 28 28 LYS HB3 H 2.270 0.002 . 267 28 28 LYS HG2 H 1.153 0.001 . 268 28 28 LYS HG3 H 1.153 0.001 . 269 28 28 LYS HD2 H 1.611 0.001 . 270 28 28 LYS HD3 H 1.674 0.000 . 271 28 28 LYS HZ H 7.493 0.003 . 272 28 28 LYS CA C 57.659 0.000 . 273 28 28 LYS CB C 27.924 0.000 . 274 28 28 LYS CG C 25.512 0.000 . 275 28 28 LYS CD C 29.374 0.022 . 276 28 28 LYS N N 113.238 0.000 . 277 29 29 TRP H H 6.708 0.001 . 278 29 29 TRP HA H 5.581 0.002 . 279 29 29 TRP HB2 H 2.605 0.001 . 280 29 29 TRP HB3 H 3.036 0.004 . 281 29 29 TRP HD1 H 6.798 0.003 . 282 29 29 TRP HE1 H 10.158 0.005 . 283 29 29 TRP HE3 H 7.364 0.000 . 284 29 29 TRP HZ2 H 7.291 0.001 . 285 29 29 TRP HZ3 H 7.080 0.001 . 286 29 29 TRP CA C 55.846 0.000 . 287 29 29 TRP CB C 30.824 0.000 . 288 29 29 TRP N N 110.887 0.000 . 289 29 29 TRP NE1 N 129.614 0.000 . 290 30 30 CYS H H 8.797 0.001 . 291 30 30 CYS HA H 5.029 0.002 . 292 30 30 CYS HB2 H 2.678 0.002 . 293 30 30 CYS HB3 H 3.581 0.000 . 294 30 30 CYS CA C 54.789 0.000 . 295 30 30 CYS CB C 39.947 0.051 . 296 30 30 CYS N N 119.443 0.000 . 297 31 31 LYS H H 9.482 0.002 . 298 31 31 LYS HA H 5.145 0.007 . 299 31 31 LYS HB2 H 1.624 0.003 . 300 31 31 LYS HB3 H 2.076 0.004 . 301 31 31 LYS HG2 H 1.538 0.002 . 302 31 31 LYS HG3 H 1.538 0.002 . 303 31 31 LYS HD2 H 1.776 0.002 . 304 31 31 LYS HD3 H 1.776 0.002 . 305 31 31 LYS HE2 H 2.953 0.000 . 306 31 31 LYS HE3 H 2.953 0.000 . 307 31 31 LYS HZ H 7.500 0.003 . 308 31 31 LYS CA C 54.388 0.000 . 309 31 31 LYS CB C 29.432 0.022 . 310 31 31 LYS CG C 24.548 0.000 . 311 31 31 LYS CD C 27.338 0.000 . 312 31 31 LYS N N 124.587 0.000 . 313 32 32 TYR H H 8.290 0.009 . 314 32 32 TYR HA H 4.947 0.002 . 315 32 32 TYR HB2 H 2.785 0.005 . 316 32 32 TYR HB3 H 3.115 0.009 . 317 32 32 TYR HD1 H 6.986 0.001 . 318 32 32 TYR HD2 H 6.986 0.001 . 319 32 32 TYR HE1 H 6.103 0.004 . 320 32 32 TYR HE2 H 6.103 0.004 . 321 32 32 TYR CA C 59.568 0.000 . 322 32 32 TYR CB C 38.230 0.016 . 323 32 32 TYR N N 117.994 0.000 . 324 33 33 GLN H H 8.621 0.002 . 325 33 33 GLN HA H 4.315 0.000 . 326 33 33 GLN HB2 H 1.908 0.004 . 327 33 33 GLN HB3 H 2.040 0.001 . 328 33 33 GLN HG2 H 2.283 0.002 . 329 33 33 GLN HG3 H 2.332 0.003 . 330 33 33 GLN HE21 H 7.406 0.001 . 331 33 33 GLN HE22 H 6.780 0.004 . 332 33 33 GLN CA C 56.375 0.000 . 333 33 33 GLN CB C 29.478 0.012 . 334 33 33 GLN CG C 33.332 0.006 . 335 33 33 GLN N N 123.105 0.000 . 336 33 33 GLN NE2 N 111.344 0.000 . 337 34 34 ILE H H 8.130 0.002 . 338 34 34 ILE HA H 4.300 0.007 . 339 34 34 ILE HB H 1.923 0.014 . 340 34 34 ILE HG12 H 1.456 0.009 . 341 34 34 ILE HG13 H 1.218 0.010 . 342 34 34 ILE HG2 H 0.946 0.004 . 343 34 34 ILE HD1 H 0.894 0.001 . 344 34 34 ILE CA C 59.760 0.000 . 345 34 34 ILE CB C 39.277 0.000 . 346 34 34 ILE CG1 C 27.308 0.007 . 347 34 34 ILE CG2 C 17.778 0.000 . 348 34 34 ILE CD1 C 13.300 0.000 . 349 34 34 ILE N N 123.501 0.000 . stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D NOESY' _Number_of_spectral_dimensions 1 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H HN stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_1 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_1 >> _Spectral_peak_list.Entry_ID 30317 >> _Spectral_peak_list.ID 1 >> _Spectral_peak_list.Sample_ID 1 >> _Spectral_peak_list.Sample_label $sample_1 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Experiment_ID 2 >> _Spectral_peak_list.Experiment_name '2D NOESY' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 1 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >># Number of dimensions 2 >># INAME 1 H >># INAME 2 H >># CYANAFORMAT HH >> 1 3.978 5.150 1 T 1.936e+06 0.00e+00 a 0 HD2.11 HA.10 >> 2 3.866 5.150 1 T 2.598e+06 0.00e+00 a 0 HD3.11 HA.10 >> 3 9.061 5.151 1 T 4.713e+05 0.00e+00 a 0 H.10 HA.10 >> 4 3.978 3.865 1 T 6.385e+06 0.00e+00 a 0 HD2.11 HD3.11 >> 5 9.061 2.762 1 T 7.745e+05 0.00e+00 a 0 H.10 HB3.10 >> 6 9.061 4.895 1 T 1.918e+06 0.00e+00 a 0 H.10 HA.9 >> 7 10.169 7.164 1 T 1.829e+06 0.00e+00 a 0 HE1.7 HD1.7 >> 8 7.162 3.362 1 T 5.409e+05 0.00e+00 a 0 HD1.7 HB2.7 >> 9 7.160 3.249 1 T 4.501e+05 0.00e+00 a 0 HD1.7 HB3.7 >> 10 8.366 3.356 1 T 2.238e+06 0.00e+00 a 0 H.7 HB2.7 >> 11 8.366 3.242 1 T 1.234e+06 0.00e+00 a 0 H.7 HB3.7 >> 12 8.325 4.330 1 T 4.181e+06 0.00e+00 a 0 H.8 HA.7 >> 13 8.327 4.723 1 T 9.061e+05 0.00e+00 a 0 H.8 HA.8 >> 14 8.326 3.353 1 T 2.473e+05 0.00e+00 a 0 H.8 HB2.7 >> 15 8.326 3.250 1 T 8.421e+05 0.00e+00 a 0 H.8 HB3.7 >> 16 8.323 1.942 1 T 1.215e+06 0.00e+00 a 0 H.8 HB2.8 >> 17 8.325 1.854 1 T 2.120e+06 0.00e+00 a 0 H.8 HB3.8 >> 18 8.324 1.712 1 T 7.095e+05 0.00e+00 a 0 H.8 - >> 20 8.324 1.597 1 T 5.387e+05 0.00e+00 a 0 H.8 HG2.8 >> 23 8.364 4.327 1 T 1.101e+06 0.00e+00 a 0 H.7 HA.7 >> 24 8.569 3.140 1 T 2.866e+05 0.00e+00 a 0 H.2 HB3.2 >> 25 8.570 3.285 1 T 6.003e+05 0.00e+00 a 0 H.2 HB2.2 >> 26 8.570 4.883 1 T 7.896e+05 0.00e+00 a 0 H.2 HA.2 >> 27 8.499 3.281 1 T 6.892e+05 0.00e+00 a 0 H.3 HB2.2 >> 28 8.499 3.137 1 T 1.635e+06 0.00e+00 a 0 H.3 HB3.2 >> 29 8.499 4.883 1 T 3.716e+06 0.00e+00 a 0 H.3 HA.2 >> 30 8.500 3.935 1 T 8.213e+05 0.00e+00 a 0 H.3 HA.3 >> 31 8.495 1.732 1 T 1.675e+06 0.00e+00 a 0 H.3 HB2.3 >> 32 8.499 1.532 1 T 2.156e+06 0.00e+00 a 0 H.3 HG.3 >> 33 8.499 1.077 1 T 4.064e+05 0.00e+00 a 0 H.3 QD1.3 >> 34 8.498 0.892 1 T 5.571e+05 0.00e+00 a 0 H.3 QD2.3 >> 35 2.113 3.980 1 T 9.710e+05 0.00e+00 a 0 HB2.11 HD2.11 >> 36 2.092 3.833 1 T 1.768e+06 0.00e+00 a 0 - - >> 37 2.007 3.980 1 T 4.379e+05 0.00e+00 a 0 - - >> 38 1.881 3.979 1 T 4.004e+05 0.00e+00 a 0 HG3.11 HD2.11 >> 39 1.883 3.854 1 T 8.198e+05 0.00e+00 a 0 HG3.11 HD3.11 >> 40 2.001 2.110 1 T 5.397e+06 0.00e+00 a 0 HB3.11 HB2.11 >> 41 1.883 2.107 1 T 3.430e+06 0.00e+00 a 0 HG3.11 HB2.11 >> 42 3.860 1.891 1 T 8.364e+05 0.00e+00 a 0 HA.11 HG2.11 >> 43 3.851 2.006 1 T 4.929e+05 0.00e+00 a 0 HA.11 HB3.11 >> 44 3.854 2.107 1 T 1.487e+06 0.00e+00 a 0 HA.11 HB2.11 >> 45 3.980 2.099 1 T 8.947e+05 0.00e+00 a 0 HD2.11 HB2.11 >> 46 3.972 2.006 1 T 2.508e+05 0.00e+00 a 0 HD2.11 HB3.11 >> 47 3.983 1.880 1 T 5.210e+05 0.00e+00 a 0 HD2.11 HG2.11 >> 48 7.802 4.421 1 T 6.879e+05 0.00e+00 a 0 H.12 HA.12 >> 49 7.800 3.923 1 T 1.003e+06 0.00e+00 a 0 H.12 HB2.12 >> 50 7.799 3.811 1 T 1.639e+06 0.00e+00 a 0 H.12 HB3.12 >> 51 7.799 2.108 1 T 3.253e+05 0.00e+00 a 0 H.12 HB2.11 >> 52 7.801 2.004 1 T 4.304e+05 0.00e+00 a 0 - - >> 53 7.595 4.421 1 T 3.948e+05 0.00e+00 a 0 H.13 HA.12 >> 54 7.595 4.641 1 T 8.694e+05 0.00e+00 a 0 H.13 HA.13 >> 55 7.596 2.664 1 T 6.577e+05 0.00e+00 a 0 H.13 HB2.13 >> 56 7.596 2.559 1 T 6.497e+05 0.00e+00 a 0 H.13 HB3.13 >> 57 8.617 4.641 1 T 3.082e+06 0.00e+00 a 0 H.14 HA.13 >> 58 9.202 4.881 1 T 8.346e+05 0.00e+00 a 0 H.16 HA.16 >> 59 9.202 4.661 1 T 6.884e+05 0.00e+00 a 0 H.16 HA.15 >> 60 9.322 4.881 1 T 4.032e+06 0.00e+00 a 0 H.17 HA.16 >> 61 9.322 4.369 1 T 1.125e+06 0.00e+00 a 0 H.17 HA.17 >> 62 7.984 4.658 1 T 6.964e+05 0.00e+00 a 0 H.15 HA.15 >> 63 7.987 4.148 1 T 3.045e+06 0.00e+00 a 0 H.15 HA.14 >> 64 8.618 4.148 1 T 8.276e+05 0.00e+00 a 0 H.14 HA.14 >> 65 4.341 4.535 1 T 4.542e+05 0.00e+00 a 0 HA.18 HA.19 >> 67 8.736 4.341 1 T 3.725e+06 0.00e+00 a 0 H.18 HA.18 >> 68 2.322 4.533 1 T 1.338e+06 0.00e+00 a 0 HB2.19 HA.19 >> 69 2.220 4.532 1 T 1.531e+06 0.00e+00 a 0 HB3.19 HA.19 >> 70 3.548 4.533 1 T 1.740e+05 0.00e+00 a 0 HD2.19 HA.19 >> 71 3.515 4.531 1 T 1.506e+05 0.00e+00 a 0 HD3.19 HA.19 >> 72 2.326 3.522 1 T 4.218e+05 0.00e+00 a 0 HB2.19 HD2.19 >> 73 2.220 3.520 1 T 4.379e+05 0.00e+00 a 0 HB3.19 HD2.19 >> 74 1.968 3.529 1 T 1.599e+06 0.00e+00 a 0 HG2.19 HD2.19 >> 75 1.724 3.546 1 T 9.890e+05 0.00e+00 a 0 HG3.19 HD3.19 >> 76 1.962 4.533 1 T 1.964e+06 0.00e+00 a 0 HG2.19 HA.19 >> 77 2.219 2.331 1 T 6.821e+06 0.00e+00 a 0 HB3.19 HB2.19 >> 78 1.969 2.327 1 T 4.689e+05 0.00e+00 a 0 HG2.19 HB2.19 >> 81 3.514 1.720 1 T 9.060e+05 0.00e+00 a 0 - - >> 82 8.482 2.216 1 T 1.711e+05 0.00e+00 a 0 H.20 HB3.19 >> 83 8.485 2.319 1 T 2.269e+05 0.00e+00 a 0 H.20 HB2.19 >> 84 8.482 2.947 1 T 5.758e+05 0.00e+00 a 0 H.20 HB2.20 >> 85 8.482 2.877 1 T 1.226e+06 0.00e+00 a 0 H.20 HB3.20 >> 86 8.485 4.799 1 T 2.456e+05 0.00e+00 a 0 H.20 HA.20 >> 87 7.933 2.948 1 T 2.053e+05 0.00e+00 a 0 H.21 HB2.20 >> 88 7.934 2.877 1 T 3.313e+05 0.00e+00 a 0 H.21 HB3.20 >> 89 7.923 5.419 1 T 5.375e+05 0.00e+00 a 0 H.21 HA.21 >> 90 8.963 5.419 1 T 3.245e+06 0.00e+00 a 0 H.22 HA.21 >> 91 8.967 4.295 1 T 8.138e+05 0.00e+00 a 0 H.22 HA.22 >> 92 8.964 1.878 1 T 4.894e+05 0.00e+00 a 0 H.22 HB.22 >> 93 8.963 0.740 1 T 1.258e+06 0.00e+00 a 0 H.22 QG2.22 >> 94 7.931 0.956 1 T 4.110e+05 0.00e+00 a 0 H.21 HB3.21 >> 95 7.933 0.884 1 T 3.209e+05 0.00e+00 a 0 H.21 HG.21 >> 96 7.933 1.397 1 T 9.260e+05 0.00e+00 a 0 H.21 QD1.21 >> 97 7.933 2.296 1 T 1.260e+06 0.00e+00 a 0 H.21 HB2.21 >> 98 8.963 2.295 1 T 5.280e+05 0.00e+00 a 0 H.22 HB2.21 >> 99 8.963 0.239 1 T 4.560e+05 0.00e+00 a 0 H.22 QD2.21 >> 100 7.930 0.240 1 T 2.241e+05 0.00e+00 a 0 H.21 QD2.21 >> 101 9.420 4.293 1 T 3.414e+06 0.00e+00 a 0 H.23 HA.22 >> 102 9.419 4.581 1 T 6.445e+05 0.00e+00 a 0 H.23 HA.23 >> 103 9.420 3.182 1 T 1.709e+06 0.00e+00 a 0 H.23 HB2.23 >> 104 9.420 2.545 1 T 1.572e+06 0.00e+00 a 0 H.23 HB3.23 >> 105 7.972 4.358 1 T 9.816e+05 0.00e+00 a 0 H.24 HA.24 >> 106 7.974 3.909 1 T 1.627e+06 0.00e+00 a 0 H.24 HB2.24 >> 107 7.973 3.712 1 T 2.254e+06 0.00e+00 a 0 H.24 HB3.24 >> 108 7.973 4.581 1 T 3.593e+06 0.00e+00 a 0 H.24 HA.23 >> 109 7.315 4.174 1 T 7.365e+05 0.00e+00 a 0 - - >> 110 7.314 4.058 1 T 2.860e+05 0.00e+00 a 0 H.27 HA.26 >> 111 7.785 4.059 1 T 8.409e+05 0.00e+00 a 0 H.26 HA.26 >> 112 10.154 6.798 1 T 2.159e+06 0.00e+00 a 0 HE1.29 HD1.29 >> 113 6.705 5.581 1 T 7.542e+05 0.00e+00 a 0 H.29 HA.29 >> 114 6.707 3.038 1 T 2.860e+05 0.00e+00 a 0 H.29 HB2.29 >> 115 6.706 2.605 1 T 1.859e+05 0.00e+00 a 0 H.29 HB3.29 >> 116 6.790 2.653 1 T 4.437e+05 0.00e+00 a 0 HD22.13 HB2.13 >> 117 6.798 2.603 1 T 6.949e+05 0.00e+00 a 0 HD1.29 HB3.29 >> 118 6.798 3.035 1 T 3.857e+05 0.00e+00 a 0 HD1.29 HB2.29 >> 119 6.708 3.708 1 T 2.868e+06 0.00e+00 a 0 H.29 HB3.24 >> 120 8.074 3.704 1 T 3.978e+06 0.00e+00 a 0 H.28 HA.28 >> 121 8.074 4.175 1 T 3.179e+05 0.00e+00 a 0 H.28 HA.27 >> 122 8.797 5.027 1 T 7.933e+05 0.00e+00 a 0 H.30 HA.30 >> 123 8.796 5.580 1 T 3.034e+06 0.00e+00 a 0 - HA.29 >> 124 9.481 5.027 1 T 3.698e+06 0.00e+00 a 0 H.31 HA.30 >> 125 9.477 5.142 1 T 6.282e+05 0.00e+00 a 0 H.31 HA.31 >> 126 9.481 2.074 1 T 1.070e+06 0.00e+00 a 0 H.31 HB2.31 >> 127 9.481 1.625 1 T 6.804e+05 0.00e+00 a 0 H.31 HB3.31 >> 128 9.481 1.537 1 T 4.291e+05 0.00e+00 a 0 H.31 HG2.31 >> 130 8.289 2.793 1 T 3.964e+06 0.00e+00 a 0 H.32 HB3.32 >> 132 8.622 2.787 1 T 2.652e+05 0.00e+00 a 0 H.33 - >> 133 8.620 3.108 1 T 7.109e+05 0.00e+00 a 0 - - >> 134 8.620 4.315 1 T 9.318e+05 0.00e+00 a 0 H.33 HA.33 >> 136 8.855 0.882 1 T 4.526e+05 0.00e+00 a 0 H.6 HB3.6 >> 137 8.856 -0.281 1 T 6.249e+05 0.00e+00 a 0 H.6 QD1.6 >> 138 8.856 -0.528 1 T 3.650e+05 0.00e+00 a 0 H.6 QD2.6 >> 139 8.852 3.776 1 T 9.810e+05 0.00e+00 a 0 H.25 HA.25 >> 140 8.620 1.906 1 T 1.043e+06 0.00e+00 a 0 H.33 HB3.33 >> 141 8.620 2.039 1 T 9.002e+05 0.00e+00 a 0 H.33 HB2.33 >> 143 8.617 2.544 1 T 2.302e+06 0.00e+00 a 0 H.14 HB3.14 >> 144 8.617 3.027 1 T 2.631e+06 0.00e+00 a 0 H.14 HB2.14 >> 145 8.852 1.816 1 T 2.768e+06 0.00e+00 a 0 H.25 HB2.25 >> 146 8.852 1.719 1 T 6.334e+05 0.00e+00 a 0 H.25 HB3.25 >> 147 8.853 1.605 1 T 4.727e+05 0.00e+00 a 0 H.25 HG2.25 >> 148 8.855 3.220 1 T 3.271e+06 0.00e+00 a 0 H.6 HA.6 >> 149 7.985 1.611 1 T 1.507e+06 0.00e+00 a 0 H.15 HB3.15 >> 150 7.985 1.502 1 T 4.359e+05 0.00e+00 a 0 H.15 HD2.15 >> 151 7.987 1.383 1 T 4.282e+05 0.00e+00 a 0 H.15 HG2.15 >> 152 7.987 2.371 1 T 4.880e+05 0.00e+00 a 0 H.15 HB2.15 >> 153 7.310 0.572 1 T 5.316e+05 0.00e+00 a 0 H.27 HB3.27 >> 154 7.314 0.958 1 T 1.253e+06 0.00e+00 a 0 H.27 HB2.27 >> 155 7.787 1.177 1 T 1.628e+05 0.00e+00 a 0 H.26 HG3.26 >> 156 7.785 1.284 1 T 1.811e+05 0.00e+00 a 0 H.26 HG2.26 >> 157 7.787 1.426 1 T 1.414e+06 0.00e+00 a 0 H.26 HB3.26 >> 158 7.787 1.649 1 T 1.576e+06 0.00e+00 a 0 H.26 HB2.26 >> 159 8.129 3.108 1 T 2.477e+05 0.00e+00 a 0 H.34 HB2.32 >> 160 8.130 4.315 1 T 1.911e+06 0.00e+00 a 0 - - >> 161 8.732 3.124 1 T 9.796e+05 0.00e+00 a 0 H.18 HD3.18 >> 162 8.732 3.295 1 T 3.389e+05 0.00e+00 a 0 H.18 HD2.18 >> 164 2.682 4.368 1 T 5.846e+05 0.00e+00 a 0 HB3.17 HA.17 >> 165 8.732 2.687 1 T 2.153e+05 0.00e+00 a 0 - - >> 166 7.163 4.331 1 T 6.358e+05 0.00e+00 a 0 HD1.7 HA.7 >> 167 7.788 4.357 1 T 2.958e+05 0.00e+00 a 0 H.26 - >> 168 7.738 3.015 1 T 7.982e+05 0.00e+00 a 0 HD21.10 HB2.10 >> 169 7.738 2.762 1 T 1.106e+06 0.00e+00 a 0 HD21.10 HB3.10 >> 170 7.107 3.021 1 T 3.790e+05 0.00e+00 a 0 HD22.10 HB2.10 >> 171 7.108 2.760 1 T 4.122e+05 0.00e+00 a 0 HD22.10 HB3.10 >> 172 7.738 7.108 1 T 1.283e+07 0.00e+00 a 0 HD21.10 HD22.10 >> 173 7.596 3.818 1 T 4.831e+05 0.00e+00 a 0 H.13 HB3.12 >> 174 7.595 3.917 1 T 1.792e+05 0.00e+00 a 0 H.13 HB2.12 >> 177 7.440 6.794 1 T 1.650e+07 0.00e+00 a 0 HD21.13 HD22.13 >> 178 7.441 2.665 1 T 5.646e+05 0.00e+00 a 0 HD21.13 HB2.13 >> 179 7.441 2.563 1 T 3.884e+05 0.00e+00 a 0 HD21.13 HB3.13 >> 180 6.791 2.564 1 T 3.736e+05 0.00e+00 a 0 HD22.13 HB3.13 >> 181 7.988 2.544 1 T 3.551e+05 0.00e+00 a 0 H.24 HB3.23 >> 182 7.988 3.026 1 T 3.072e+05 0.00e+00 a 0 H.15 HB2.10 >> 183 7.442 1.608 1 T 2.187e+05 0.00e+00 a 0 QE.5 HB2.6 >> 184 9.202 1.612 1 T 2.434e+05 0.00e+00 a 0 H.16 HB3.15 >> 185 9.202 1.075 1 T 2.538e+05 0.00e+00 a 0 H.16 - >> 186 9.202 2.372 1 T 1.291e+05 0.00e+00 a 0 H.16 HB2.15 >> 187 9.203 4.148 1 T 3.621e+05 0.00e+00 a 0 - - >> 188 9.202 2.663 1 T 2.260e+06 0.00e+00 a 0 H.16 HB3.16 >> 189 9.325 2.665 1 T 2.089e+06 0.00e+00 a 0 H.17 HB3.16 >> 191 2.788 4.895 1 T 4.388e+05 0.00e+00 a 0 HB2.16 HA.16 >> 192 2.668 4.895 1 T 1.312e+06 0.00e+00 a 0 HB3.16 HA.16 >> 193 9.322 3.127 1 T 1.230e+06 0.00e+00 a 0 H.17 HB2.17 >> 194 8.732 1.962 1 T 1.064e+06 0.00e+00 a 0 H.18 HB2.18 >> 195 8.732 1.798 1 T 1.989e+06 0.00e+00 a 0 H.18 HG2.18 >> 197 6.990 2.955 1 T 6.529e+05 0.00e+00 a 0 HD21.20 HB2.20 >> 198 6.988 2.880 1 T 2.504e+05 0.00e+00 a 0 HD21.20 HB3.20 >> 199 6.100 2.955 1 T 3.970e+05 0.00e+00 a 0 HD22.20 HB2.20 >> 200 6.098 2.885 1 T 1.868e+05 0.00e+00 a 0 HD22.20 HB3.20 >> 201 6.988 6.098 1 T 2.714e+06 0.00e+00 a 0 HD21.20 HD22.20 >> 202 8.962 1.393 1 T 1.143e+05 0.00e+00 a 0 H.22 QD1.21 >> 203 8.962 0.957 1 T 1.218e+06 0.00e+00 a 0 H.22 HB3.21 >> 204 8.961 0.884 1 T 5.179e+05 0.00e+00 a 0 H.22 QG1.22 >> 205 9.420 0.891 1 T 1.530e+06 0.00e+00 a 0 H.23 QG1.22 >> 206 9.419 0.740 1 T 2.557e+05 0.00e+00 a 0 H.23 QG2.22 >> 207 9.420 1.875 1 T 4.890e+05 0.00e+00 a 0 H.23 HB.22 >> 208 7.975 3.183 1 T 2.964e+05 0.00e+00 a 0 - HB2.23 >> 209 7.148 3.108 1 T 9.913e+05 0.00e+00 a 0 HE.18 HD3.18 >> 210 7.146 3.302 1 T 4.474e+05 0.00e+00 a 0 HE.18 HD2.18 >> 211 7.148 1.968 1 T 3.923e+05 0.00e+00 a 0 HE.18 HB3.18 >> 212 7.155 1.761 1 T 5.404e+05 0.00e+00 a 0 HE.18 HG2.18 >> 214 7.314 3.710 1 T 7.728e+05 0.00e+00 a 0 H.27 HB3.24 >> 215 7.313 3.911 1 T 2.591e+05 0.00e+00 a 0 H.27 HB2.24 >> 216 7.314 1.648 1 T 5.126e+05 0.00e+00 a 0 H.27 HB2.26 >> 217 7.314 1.425 1 T 1.034e+06 0.00e+00 a 0 H.27 HB3.26 >> 218 7.314 1.164 1 T 2.286e+05 0.00e+00 a 0 H.27 HG3.26 >> 219 8.074 2.270 1 T 2.875e+05 0.00e+00 a 0 H.28 HB2.28 >> 220 8.073 2.059 1 T 2.812e+05 0.00e+00 a 0 H.28 HB3.28 >> 221 8.074 1.153 1 T 1.211e+06 0.00e+00 a 0 H.28 HG3.28 >> 222 8.073 0.959 1 T 3.255e+05 0.00e+00 a 0 H.28 HB2.27 >> 223 8.074 0.571 1 T 1.547e+05 0.00e+00 a 0 H.28 HB3.27 >> 225 6.708 2.062 1 T 1.365e+05 0.00e+00 a 0 H.29 HB3.28 >> 226 6.709 2.272 1 T 1.171e+05 0.00e+00 a 0 H.29 HB2.28 >> 227 6.709 1.155 1 T 1.244e+05 0.00e+00 a 0 - - >> 228 6.708 0.571 1 T 2.202e+05 0.00e+00 a 0 H.29 HB3.27 >> 229 6.708 0.959 1 T 4.350e+05 0.00e+00 a 0 H.29 HB2.27 >> 230 6.708 3.908 1 T 5.098e+05 0.00e+00 a 0 - - >> 231 7.364 3.035 1 T 1.694e+06 0.00e+00 a 0 HE3.29 HB2.29 >> 232 7.364 2.606 1 T 6.077e+05 0.00e+00 a 0 HE3.29 HB3.29 >> 233 10.154 7.293 1 T 8.895e+05 0.00e+00 a 0 HE1.29 HZ2.29 >> 235 7.364 7.292 1 T -1.467e+06 0.00e+00 a 0 - - >> 237 7.364 7.079 1 T 3.103e+06 0.00e+00 a 0 HE3.29 HZ3.29 >> 238 7.290 7.081 1 T 3.503e+06 0.00e+00 a 0 HZ2.29 HZ3.29 >> 239 6.799 3.917 1 T 1.727e+05 0.00e+00 a 0 - - >> 240 6.798 3.711 1 T 1.611e+05 0.00e+00 a 0 - - >> 241 6.798 3.220 1 T 1.125e+06 0.00e+00 a 0 - - >> 242 9.482 4.580 1 T 3.995e+05 0.00e+00 a 0 - - >> 243 8.797 3.042 1 T 8.639e+05 0.00e+00 a 0 H.30 HB2.29 >> 244 8.796 2.606 1 T 1.665e+06 0.00e+00 a 0 - HB3.29 >> 245 8.796 3.581 1 T 1.549e+06 0.00e+00 a 0 H.30 HB2.30 >> 246 8.795 3.224 1 T 3.165e+05 0.00e+00 a 0 H.30 HB3.7 >> 247 8.797 3.354 1 T 1.192e+05 0.00e+00 a 0 H.30 HB2.7 >> 248 9.481 3.583 1 T 1.876e+05 0.00e+00 a 0 H.31 - >> 249 9.481 2.677 1 T 5.173e+05 0.00e+00 a 0 H.31 - >> 250 9.482 1.777 1 T 9.806e+04 0.00e+00 a 0 H.31 HD2.31 >> 251 10.154 2.074 1 T 3.636e+05 0.00e+00 a 0 HE1.29 HB2.31 >> 252 10.154 1.771 1 T 1.501e+05 0.00e+00 a 0 HE1.29 HD2.31 >> 253 10.154 1.623 1 T 4.070e+05 0.00e+00 a 0 HE1.29 HB3.31 >> 254 10.155 1.542 1 T 1.841e+05 0.00e+00 a 0 HE1.29 HG3.31 >> 255 8.286 2.074 1 T 2.320e+06 0.00e+00 a 0 H.32 HB2.31 >> 256 8.284 1.778 1 T 1.597e+05 0.00e+00 a 0 H.32 HD3.31 >> 257 8.276 1.622 1 T 2.249e+05 0.00e+00 a 0 H.32 HB3.31 >> 258 8.274 1.535 1 T 1.866e+05 0.00e+00 a 0 H.32 HG3.31 >> 259 8.293 5.140 1 T 2.154e+06 0.00e+00 a 0 H.32 HA.31 >> 260 8.295 0.887 1 T 1.200e+06 0.00e+00 a 0 - - >> 261 6.107 6.985 1 T 3.402e+06 0.00e+00 a 0 QE.32 QD.32 >> 262 6.987 3.108 1 T 1.401e+06 0.00e+00 a 0 QD.32 HB2.32 >> 263 6.986 2.782 1 T 1.527e+06 0.00e+00 a 0 QD.32 HB3.32 >> 264 6.105 3.106 1 T 9.998e+04 0.00e+00 a 0 QE.32 HB2.32 >> 265 6.106 2.779 1 T 1.609e+05 0.00e+00 a 0 QE.32 HB3.5 >> 266 8.624 2.675 1 T 9.559e+04 0.00e+00 a 0 H.14 HB2.13 >> 267 8.621 2.334 1 T 2.741e+05 0.00e+00 a 0 H.33 HG2.33 >> 268 8.624 2.284 1 T 3.421e+05 0.00e+00 a 0 H.33 HG3.33 >> 269 8.367 3.939 1 T 3.950e+05 0.00e+00 a 0 H.7 - >> 272 3.087 3.945 1 T 2.066e+06 0.00e+00 a 0 - - >> 273 2.786 3.943 1 T 1.823e+05 0.00e+00 a 0 - - >> 276 8.297 3.126 1 T 1.355e+06 0.00e+00 a 0 H.32 HB2.32 >> 278 3.287 4.906 1 T 1.094e+06 0.00e+00 a 0 - - >> 279 3.123 4.908 1 T 1.396e+06 0.00e+00 a 0 - - >> 280 10.206 7.246 1 T 6.759e+04 0.00e+00 a 0 - - >> 281 10.169 7.556 1 T 5.203e+05 0.00e+00 a 0 HE1.7 HZ2.7 >> 282 7.805 7.556 1 T 8.401e+05 0.00e+00 a 0 HE3.7 HZ2.7 >> 283 7.805 3.355 1 T 4.700e+05 0.00e+00 a 0 - HB2.7 >> 284 7.803 3.253 1 T 1.082e+06 0.00e+00 a 0 - HB3.7 >> 285 7.803 7.313 1 T 8.367e+05 0.00e+00 a 0 HE3.7 HH2.7 >> 286 7.807 7.228 1 T 1.298e+06 0.00e+00 a 0 - - >> 287 7.555 7.231 1 T 1.911e+05 0.00e+00 a 0 - - >> 288 7.803 7.167 1 T 2.001e+05 0.00e+00 a 0 - HD1.7 >> 289 7.555 7.169 1 T 2.576e+04 0.00e+00 a 0 - - >> 290 7.308 7.167 1 T -6.691e+05 0.00e+00 a 0 - - >> 291 7.558 7.315 1 T 1.366e+06 0.00e+00 a 0 HZ2.7 HH2.7 >> 292 7.313 7.222 1 T 1.672e+06 0.00e+00 a 0 - - >> 293 8.499 1.482 1 T 1.012e+06 0.00e+00 a 0 H.3 HB3.3 >> 294 8.129 1.909 1 T 6.591e+05 0.00e+00 a 0 H.34 HB.34 >> 295 8.129 1.449 1 T 1.314e+05 0.00e+00 a 0 H.34 HG12.34 >> 296 8.129 1.210 1 T 1.532e+05 0.00e+00 a 0 H.34 HG13.34 >> 299 8.569 2.903 1 T 4.139e+05 0.00e+00 a 0 H.2 HB2.1 >> 300 8.570 2.761 1 T 4.126e+05 0.00e+00 a 0 H.2 HB3.1 >> 301 7.440 7.058 1 T 4.140e+06 0.00e+00 a 0 QE.5 QD.5 >> 302 7.439 2.981 1 T 1.537e+05 0.00e+00 a 0 QE.5 HB2.5 >> 303 7.440 2.792 1 T 2.685e+05 0.00e+00 a 0 QE.5 HB3.32 >> 304 7.057 2.982 1 T 2.053e+06 0.00e+00 a 0 QD.5 HB2.5 >> 305 7.058 2.803 1 T 2.889e+06 0.00e+00 a 0 QD.5 HB3.5 >> 307 8.856 2.985 1 T 2.571e+05 0.00e+00 a 0 H.6 HB2.5 >> 308 8.856 2.804 1 T 1.570e+05 0.00e+00 a 0 H.6 HB3.5 >> 309 7.440 3.940 1 T 1.672e+05 0.00e+00 a 0 - - >> 310 7.058 3.941 1 T 2.847e+06 0.00e+00 a 0 - - >> 311 7.141 6.597 1 T 1.046e+06 0.00e+00 a 0 - - >> 312 6.597 3.295 1 T 1.441e+05 0.00e+00 a 0 - - >> 313 6.595 3.131 1 T 7.091e+04 0.00e+00 a 0 - - >> 314 7.935 3.301 1 T 1.275e+05 0.00e+00 a 0 - - >> 315 7.934 3.116 1 T 1.679e+05 0.00e+00 a 0 H.21 HB2.17 >> 316 8.134 2.333 1 T 1.334e+05 0.00e+00 a 0 H.34 HG2.33 >> 317 8.134 2.284 1 T 1.279e+05 0.00e+00 a 0 H.34 HG3.33 >> 320 7.406 2.331 1 T 1.861e+05 0.00e+00 a 0 HE21.33 HG2.33 >> 321 7.406 2.284 1 T 1.961e+05 0.00e+00 a 0 HE21.33 HG3.33 >> 322 6.780 2.325 1 T 8.546e+04 0.00e+00 a 0 HE22.33 HG2.33 >> 323 6.775 2.278 1 T 9.821e+04 0.00e+00 a 0 HE22.33 HG3.33 >> 324 7.404 1.903 1 T 8.401e+04 0.00e+00 a 0 HE21.33 HB3.33 >> 325 8.131 0.894 1 T 8.811e+04 0.00e+00 a 0 H.34 QD1.34 >> 326 8.128 0.942 1 T 8.119e+04 0.00e+00 a 0 H.34 QG2.34 >> 327 8.127 4.296 1 T 1.620e+06 0.00e+00 a 0 H.34 HA.34 >> 328 7.404 6.784 1 T 1.398e+07 0.00e+00 a 0 HE21.33 HE22.33 >> 329 9.061 3.974 1 T 6.731e+04 0.00e+00 a 0 H.10 HD2.11 >> 332 7.503 2.953 1 T 2.823e+05 0.00e+00 a 0 QZ.31 HE2.31 >> 333 9.321 3.581 1 T 5.048e+04 0.00e+00 a 0 H.17 - >> 334 8.744 4.377 1 T 3.055e+06 0.00e+00 a 0 H.18 HA.17 >> 335 8.569 4.337 1 T 2.321e+06 0.00e+00 a 0 H.2 HA.1 >> 336 5.965 3.252 1 T 1.921e+05 0.00e+00 a 0 - - >> 337 5.965 3.933 1 T 4.845e+06 0.00e+00 a 0 - - >> 338 5.965 3.088 1 T 2.410e+06 0.00e+00 a 0 - - >> 339 8.570 3.932 1 T 4.119e+04 0.00e+00 a 0 - - >> 340 3.778 7.785 1 T 5.294e+05 0.00e+00 a 0 - H.26 >> 341 7.789 1.826 1 T 1.017e+06 0.00e+00 a 0 H.26 - >> 342 7.785 1.716 1 T 2.275e+05 0.00e+00 a 0 H.26 - >> 343 8.850 3.710 1 T 1.241e+05 0.00e+00 a 0 - - >> 344 8.850 3.908 1 T 2.168e+06 0.00e+00 a 0 - - >> 345 8.857 0.195 1 T 1.436e+05 0.00e+00 a 0 H.6 HG.6 >> 346 7.266 3.192 1 T 9.174e+05 0.00e+00 a 0 HE.25 HD3.25 >> 347 7.268 1.608 1 T 1.456e+05 0.00e+00 a 0 HE.25 HG3.25 >> 348 7.264 3.784 1 T 3.177e+04 0.00e+00 a 0 - - >> 349 7.267 1.815 1 T 2.561e+05 0.00e+00 a 0 HE.25 HB2.25 >> 350 7.267 1.718 1 T 1.144e+05 0.00e+00 a 0 HE.25 HB3.25 >> 352 5.581 3.037 1 T 1.752e+06 0.00e+00 a 0 HA.29 HB2.29 >> 353 5.581 2.605 1 T 1.684e+06 0.00e+00 a 0 HA.29 HB3.29 >> 354 5.163 2.779 1 T 1.203e+05 0.00e+00 a 0 HA.10 HB3.10 >> 355 5.169 3.029 1 T 6.546e+04 0.00e+00 a 0 HA.10 HB2.10 >> 356 1.727 4.533 1 T 2.108e+05 0.00e+00 a 0 HG3.19 HA.19 >> 357 1.734 2.339 1 T 3.825e+05 0.00e+00 a 0 HG3.19 HB2.19 >> 358 1.732 1.970 1 T 5.096e+06 0.00e+00 a 0 HG3.19 HG2.19 >> 359 3.550 4.347 1 T 1.074e+05 0.00e+00 a 0 HD2.19 HA.18 >> 360 3.516 4.346 1 T 6.203e+04 0.00e+00 a 0 HD2.19 HA.18 >> 361 8.481 4.533 1 T 4.711e+05 0.00e+00 a 0 H.20 HA.19 >> 362 2.948 4.799 1 T 2.217e+05 0.00e+00 a 0 HB2.20 HA.20 >> 363 2.879 4.801 1 T 5.174e+04 0.00e+00 a 0 HB3.20 HA.20 >> 364 2.295 5.418 1 T 6.043e+05 0.00e+00 a 0 HB2.21 HA.21 >> 365 1.400 5.418 1 T 3.632e+05 0.00e+00 a 0 QD1.21 HA.21 >> 366 0.952 5.419 1 T 8.354e+05 0.00e+00 a 0 HB3.21 HA.21 >> 367 0.881 5.419 1 T 3.529e+05 0.00e+00 a 0 HG.21 HA.21 >> 368 5.421 0.240 1 T 8.760e+05 0.00e+00 a 0 HA.21 QD2.21 >> 369 5.422 1.395 1 T 2.607e+05 0.00e+00 a 0 HA.21 QD1.21 >> 370 5.422 2.297 1 T 4.486e+05 0.00e+00 a 0 HA.21 HB2.21 >> 371 0.240 5.419 1 T 1.666e+06 0.00e+00 a 0 QD2.21 HA.21 >> 372 5.419 0.741 1 T 1.120e+05 0.00e+00 a 0 HA.21 QG2.22 >> 373 0.740 5.418 1 T 1.670e+05 0.00e+00 a 0 QG2.22 HA.21 >> 374 1.890 5.418 1 T 8.797e+04 0.00e+00 a 0 HB.22 HA.21 >> 375 2.058 5.422 1 T 7.975e+04 0.00e+00 a 0 - - >> 376 2.676 5.418 1 T 2.227e+05 0.00e+00 a 0 HB3.30 HA.21 >> 377 8.496 2.678 1 T 1.779e+05 0.00e+00 a 0 - HB3.17 >> 378 2.295 2.678 1 T 1.500e+06 0.00e+00 a 0 HB2.21 HB3.17 >> 379 1.732 2.668 1 T 1.211e+05 0.00e+00 a 0 - - >> 380 1.405 2.681 1 T 2.843e+05 0.00e+00 a 0 QD1.21 HB3.17 >> 381 0.240 2.678 1 T 7.168e+05 0.00e+00 a 0 - - >> 382 0.241 2.296 1 T 5.897e+05 0.00e+00 a 0 - - >> 383 5.422 2.681 1 T 1.478e+05 0.00e+00 a 0 HA.21 HB3.30 >> 385 7.108 2.564 1 T 1.444e+05 0.00e+00 a 0 HD22.10 HB3.13 >> 386 7.057 2.677 1 T 9.304e+04 0.00e+00 a 0 - - >> 387 7.059 3.223 1 T 1.928e+05 0.00e+00 a 0 - - >> 388 7.364 3.220 1 T 1.835e+05 0.00e+00 a 0 - - >> 389 7.441 3.219 1 T 6.354e+04 0.00e+00 a 0 - - >> 390 7.294 3.078 1 T 7.333e+04 0.00e+00 a 0 - - >> 391 7.412 3.114 1 T 6.942e+04 0.00e+00 a 0 - - >> 392 9.062 3.019 1 T 1.482e+06 0.00e+00 a 0 H.10 HB2.10 >> 393 9.061 2.547 1 T 6.158e+04 0.00e+00 a 0 H.10 HB3.14 >> 394 8.963 5.027 1 T 1.975e+05 0.00e+00 a 0 H.22 HA.30 >> 395 8.964 4.924 1 T 2.618e+05 0.00e+00 a 0 - - >> 396 8.963 5.141 1 T 5.735e+04 0.00e+00 a 0 - - >> 397 8.963 4.580 1 T 5.264e+04 0.00e+00 a 0 H.22 HA.23 >> 398 4.297 0.740 1 T 2.825e+05 0.00e+00 a 0 HA.22 QG2.22 >> 399 4.298 0.885 1 T 4.515e+05 0.00e+00 a 0 HA.22 QG1.22 >> 400 4.293 1.881 1 T 7.602e+05 0.00e+00 a 0 HA.22 HB.22 >> 401 1.879 4.297 1 T 1.626e+06 0.00e+00 a 0 HB.22 HA.22 >> 402 0.884 4.297 1 T 1.314e+06 0.00e+00 a 0 QG1.22 HA.22 >> 403 0.741 4.295 1 T 9.465e+05 0.00e+00 a 0 QG2.22 HA.22 >> 404 8.964 3.578 1 T 6.349e+04 0.00e+00 a 0 - - >> 405 8.963 2.675 1 T 4.573e+05 0.00e+00 a 0 - - >> 406 8.964 2.066 1 T 1.356e+05 0.00e+00 a 0 - - >> 407 8.963 1.622 1 T 5.988e+04 0.00e+00 a 0 - - >> 408 8.966 1.537 1 T 7.954e+04 0.00e+00 a 0 - - >> 409 9.420 2.664 1 T 3.628e+05 0.00e+00 a 0 - - >> 410 9.419 3.052 1 T 1.285e+05 0.00e+00 a 0 - - >> 411 9.421 3.831 1 T 1.015e+05 0.00e+00 a 0 - - >> 412 8.856 7.057 1 T 9.130e+05 0.00e+00 a 0 - - >> 413 8.856 4.361 1 T 4.292e+06 0.00e+00 a 0 H.25 HA.24 >> 414 8.851 7.976 1 T 1.186e+05 0.00e+00 a 0 H.25 H.24 >> 415 9.061 3.184 1 T 6.197e+04 0.00e+00 a 0 H.10 HB2.23 >> 416 7.802 2.548 1 T 1.095e+05 0.00e+00 a 0 - - >> 420 3.183 4.572 1 T 8.125e+05 0.00e+00 a 0 HB2.23 HA.23 >> 421 2.545 4.575 1 T 4.301e+05 0.00e+00 a 0 HB3.23 HA.23 >> 422 3.712 4.577 1 T 1.886e+05 0.00e+00 a 0 HB3.24 HA.23 >> 423 3.183 2.546 1 T 5.935e+06 0.00e+00 a 0 HB2.23 HB3.23 >> 424 2.543 3.184 1 T 5.086e+06 0.00e+00 a 0 HB3.23 HB2.23 >> 425 9.417 7.973 1 T 1.221e+05 0.00e+00 a 0 H.23 H.24 >> 426 9.419 8.961 1 T 1.060e+05 0.00e+00 a 0 H.23 H.22 >> 427 8.959 8.288 1 T 7.674e+04 0.00e+00 a 0 - - >> 428 8.962 8.619 1 T 1.749e+05 0.00e+00 a 0 - - >> 429 8.963 7.932 1 T 1.459e+05 0.00e+00 a 0 - - >> 430 9.420 6.595 1 T 2.330e+05 0.00e+00 a 0 - - >> 431 4.370 3.714 1 T 5.869e+05 0.00e+00 a 0 HA.24 HB3.24 >> 432 4.368 3.909 1 T 5.659e+05 0.00e+00 a 0 HA.24 HB2.24 >> 433 3.906 3.713 1 T 6.260e+06 0.00e+00 a 0 HB2.24 HB3.24 >> 434 3.716 3.908 1 T 5.873e+06 0.00e+00 a 0 HB3.24 HB2.24 >> 435 3.912 4.355 1 T 1.356e+06 0.00e+00 a 0 HB2.24 HA.24 >> 436 3.712 4.358 1 T 8.287e+05 0.00e+00 a 0 HB3.24 HA.24 >> 437 3.776 3.194 1 T 2.314e+05 0.00e+00 a 0 - - >> 438 3.780 1.820 1 T 2.050e+06 0.00e+00 a 0 - - >> 439 3.778 1.716 1 T 3.189e+05 0.00e+00 a 0 - - >> 440 8.074 1.674 1 T 1.378e+05 0.00e+00 a 0 H.28 HD2.28 >> 441 8.080 1.611 1 T 1.294e+05 0.00e+00 a 0 H.28 HD3.28 >> 442 2.270 3.703 1 T 1.135e+06 0.00e+00 a 0 HB2.28 HA.28 >> 443 2.054 3.701 1 T 7.636e+05 0.00e+00 a 0 HB3.28 HA.28 >> 444 1.155 3.703 1 T 1.003e+06 0.00e+00 a 0 HG3.28 HA.28 >> 445 3.128 4.371 1 T 2.589e+06 0.00e+00 a 0 HB2.17 HA.17 >> 446 9.203 4.298 1 T 1.111e+05 0.00e+00 a 0 - - >> 447 9.203 3.181 1 T 2.082e+05 0.00e+00 a 0 - - >> 448 9.202 3.060 1 T 2.426e+05 0.00e+00 a 0 - - >> 449 9.202 2.544 1 T 1.291e+05 0.00e+00 a 0 H.16 HB3.14 >> 450 9.202 1.735 1 T 1.834e+05 0.00e+00 a 0 H.16 - >> 451 9.202 1.494 1 T 9.941e+04 0.00e+00 a 0 H.16 HD2.15 >> 452 9.203 0.889 1 T 8.734e+04 0.00e+00 a 0 H.16 - >> 453 7.985 3.060 1 T 4.370e+05 0.00e+00 a 0 H.24 HB3.9 >> 454 9.202 6.597 1 T 3.205e+05 0.00e+00 a 0 - - >> 455 9.202 7.987 1 T 1.356e+06 0.00e+00 a 0 H.16 H.15 >> 456 9.200 8.495 1 T 1.130e+05 0.00e+00 a 0 - - >> 457 7.987 1.075 1 T 4.366e+05 0.00e+00 a 0 H.15 - >> 458 2.368 1.613 1 T 4.660e+06 0.00e+00 a 0 HB2.15 HB3.15 >> 459 2.370 1.503 1 T 3.976e+05 0.00e+00 a 0 HB2.15 HD2.15 >> 460 2.371 1.387 1 T 2.037e+05 0.00e+00 a 0 HB2.15 HG2.15 >> 461 2.366 1.075 1 T 2.630e+05 0.00e+00 a 0 HB2.15 - >> 462 1.612 2.371 1 T 5.040e+06 0.00e+00 a 0 HB3.15 HB2.15 >> 463 1.504 2.372 1 T 6.518e+05 0.00e+00 a 0 HD2.15 HB2.15 >> 464 1.387 2.374 1 T 5.010e+05 0.00e+00 a 0 HG2.15 HB2.15 >> 465 1.611 1.385 1 T 4.255e+06 0.00e+00 a 0 HB3.15 HG2.15 >> 466 1.504 1.380 1 T 5.063e+06 0.00e+00 a 0 HD2.15 HG2.15 >> 467 2.371 4.661 1 T 8.081e+05 0.00e+00 a 0 HB2.15 HA.15 >> 468 1.610 4.661 1 T 1.076e+06 0.00e+00 a 0 HB3.15 HA.15 >> 469 1.496 4.660 1 T 3.694e+05 0.00e+00 a 0 HD2.15 HA.15 >> 470 1.389 4.662 1 T 3.811e+05 0.00e+00 a 0 HG2.15 HA.15 >> 471 1.075 2.371 1 T 4.558e+05 0.00e+00 a 0 - HB2.15 >> 472 8.616 3.827 1 T 1.027e+05 0.00e+00 a 0 - - >> 473 8.619 0.893 1 T 1.071e+05 0.00e+00 a 0 H.33 QD1.34 >> 474 8.620 0.740 1 T 1.708e+05 0.00e+00 a 0 - - >> 475 8.620 0.240 1 T 3.398e+05 0.00e+00 a 0 - - >> 476 8.288 0.239 1 T 6.342e+05 0.00e+00 a 0 H.5 HG.6 >> 477 3.023 4.150 1 T 3.449e+05 0.00e+00 a 0 HB2.10 HA.14 >> 478 2.538 4.150 1 T 6.766e+05 0.00e+00 a 0 HB3.14 HA.14 >> 479 8.620 5.419 1 T 7.880e+05 0.00e+00 a 0 - - >> 480 8.619 6.985 1 T 2.209e+05 0.00e+00 a 0 - - >> 481 8.617 7.595 1 T 6.533e+05 0.00e+00 a 0 H.14 H.13 >> 482 8.616 7.986 1 T 1.453e+05 0.00e+00 a 0 H.14 H.15 >> 483 8.620 8.129 1 T 4.644e+05 0.00e+00 a 0 H.33 H.34 >> 484 8.619 8.280 1 T 1.763e+05 0.00e+00 a 0 H.33 - >> 485 7.595 4.149 1 T 1.880e+05 0.00e+00 a 0 H.13 HA.14 >> 486 7.596 3.017 1 T 6.133e+05 0.00e+00 a 0 H.13 HB2.14 >> 487 7.581 2.875 1 T 6.776e+05 0.00e+00 a 0 H.4 HA3.4 >> 488 7.595 2.765 1 T 1.712e+05 0.00e+00 a 0 H.13 HB3.10 >> 489 2.668 4.643 1 T 7.254e+05 0.00e+00 a 0 HB2.13 HA.13 >> 490 2.558 4.645 1 T 1.104e+06 0.00e+00 a 0 HB3.13 HA.13 >> 491 2.666 2.559 1 T 1.129e+07 0.00e+00 a 0 HB2.13 HB3.13 >> 492 7.107 2.662 1 T 2.278e+05 0.00e+00 a 0 HD22.10 HB2.13 >> 493 7.581 7.057 1 T 1.603e+07 0.00e+00 a 0 - - >> 494 8.298 5.580 1 T 1.560e+06 0.00e+00 a 0 - - >> 495 8.294 5.964 1 T 2.199e+05 0.00e+00 a 0 - - >> 496 8.300 2.611 1 T 1.380e+05 0.00e+00 a 0 - - >> 497 8.297 2.273 1 T 3.107e+05 0.00e+00 a 0 - - >> 498 7.800 3.021 1 T 1.648e+05 0.00e+00 a 0 H.12 HB2.10 >> 499 7.802 1.075 1 T 1.305e+05 0.00e+00 a 0 - - >> 500 7.803 0.893 1 T 1.455e+06 0.00e+00 a 0 - - >> 501 7.803 5.963 1 T 2.299e+05 0.00e+00 a 0 - - >> 502 3.923 4.423 1 T 1.027e+06 0.00e+00 a 0 HB2.12 HA.12 >> 503 3.808 4.421 1 T 1.030e+06 0.00e+00 a 0 HB3.12 HA.12 >> 504 7.800 5.151 1 T 2.082e+05 0.00e+00 a 0 H.12 HA.10 >> 505 1.647 4.060 1 T 7.758e+05 0.00e+00 a 0 HB2.26 HA.26 >> 506 1.427 4.060 1 T 5.265e+05 0.00e+00 a 0 HB3.26 HA.26 >> 507 1.285 4.057 1 T 3.043e+05 0.00e+00 a 0 HG2.26 HA.26 >> 508 1.178 4.060 1 T 1.829e+05 0.00e+00 a 0 HG3.26 HA.26 >> 509 1.177 1.284 1 T 3.111e+06 0.00e+00 a 0 HG3.26 HG2.26 >> 510 1.287 1.427 1 T 2.128e+06 0.00e+00 a 0 HG2.26 HB3.26 >> 511 1.285 1.651 1 T 8.110e+04 0.00e+00 a 0 HG2.26 HB2.26 >> 512 1.656 1.288 1 T 8.803e+04 0.00e+00 a 0 HB2.26 HG2.26 >> 513 1.653 1.180 1 T 9.473e+05 0.00e+00 a 0 HB2.26 HG3.26 >> 514 4.056 1.647 1 T 8.765e+05 0.00e+00 a 0 HA.26 HB2.26 >> 515 4.057 1.423 1 T 7.321e+05 0.00e+00 a 0 HA.26 HB3.26 >> 516 4.057 1.282 1 T 3.723e+05 0.00e+00 a 0 HA.26 HG2.26 >> 517 4.062 1.174 1 T 2.221e+05 0.00e+00 a 0 HA.26 HG3.26 >> 518 9.061 4.148 1 T 1.714e+05 0.00e+00 a 0 H.10 - >> 519 9.062 3.855 1 T 1.129e+05 0.00e+00 a 0 H.10 HD3.11 >> 520 9.061 1.076 1 T 2.713e+05 0.00e+00 a 0 - - >> 521 9.482 0.239 1 T 2.002e+05 0.00e+00 a 0 H.31 QD2.21 >> 522 9.481 0.739 1 T 2.495e+05 0.00e+00 a 0 H.31 QG2.22 >> 523 9.480 0.952 1 T 2.020e+05 0.00e+00 a 0 H.31 HB3.21 >> 524 3.018 5.153 1 T 4.788e+05 0.00e+00 a 0 HB2.10 HA.10 >> 525 2.763 5.151 1 T 7.869e+05 0.00e+00 a 0 HB3.10 HA.10 >> 526 3.016 2.763 1 T 5.391e+06 0.00e+00 a 0 HB2.10 HB3.10 >> 527 5.153 3.979 1 T 4.234e+05 0.00e+00 a 0 HA.10 HD2.11 >> 528 5.153 3.866 1 T 5.048e+05 0.00e+00 a 0 HA.10 HD3.11 >> 529 9.058 7.987 1 T 1.075e+05 0.00e+00 a 0 H.10 - >> 530 9.059 8.299 1 T 1.101e+05 0.00e+00 a 0 H.10 - >> 531 8.298 3.704 1 T 1.719e+05 0.00e+00 a 0 - - >> 532 8.283 7.437 1 T 7.130e+05 0.00e+00 a 0 - HD21.13 >> 533 8.294 7.058 1 T 4.738e+05 0.00e+00 a 0 H.32 QD.5 >> 534 8.370 7.162 1 T 1.100e+06 0.00e+00 a 0 H.7 HD1.7 >> 535 8.283 6.991 1 T 6.400e+05 0.00e+00 a 0 - - >> 536 8.328 7.799 1 T 1.468e+05 0.00e+00 a 0 H.8 - >> 537 8.367 7.798 1 T 1.716e+05 0.00e+00 a 0 H.7 - >> 538 1.941 4.722 1 T 3.108e+05 0.00e+00 a 0 HB2.8 HA.8 >> 539 1.854 4.724 1 T 2.768e+05 0.00e+00 a 0 HB3.8 HA.8 >> 540 1.715 4.723 1 T 1.263e+05 0.00e+00 a 0 HD3.8 HA.8 >> 541 1.595 4.723 1 T 2.463e+05 0.00e+00 a 0 HG2.8 HA.8 >> 542 1.942 1.599 1 T 4.952e+05 0.00e+00 a 0 HB2.8 HG2.8 >> 543 1.944 1.715 1 T 6.444e+06 0.00e+00 a 0 HB2.8 HD2.8 >> 544 1.853 1.600 1 T -6.118e+05 0.00e+00 a 0 HB3.8 HG3.8 >> 545 8.366 2.676 1 T 2.954e+05 0.00e+00 a 0 H.7 HB3.30 >> 546 5.965 3.356 1 T 3.498e+05 0.00e+00 a 0 - - >> 547 8.367 1.462 1 T 1.408e+05 0.00e+00 a 0 H.7 - >> 548 8.369 1.594 1 T 1.594e+05 0.00e+00 a 0 H.7 - >> 549 8.797 2.681 1 T 6.367e+05 0.00e+00 a 0 H.30 HB3.30 >> 550 8.856 2.676 1 T 3.186e+05 0.00e+00 a 0 - HB3.30 >> 551 7.934 2.680 1 T 2.561e+05 0.00e+00 a 0 H.21 HB3.17 >> 552 7.982 2.667 1 T 1.548e+05 0.00e+00 a 0 - - >> 553 8.366 3.581 1 T 8.336e+05 0.00e+00 a 0 H.7 HB2.30 >> 554 3.356 4.329 1 T 6.176e+05 0.00e+00 a 0 HB2.7 HA.7 >> 555 3.245 4.329 1 T 1.029e+06 0.00e+00 a 0 HB3.7 HA.7 >> 556 3.356 3.247 1 T 8.116e+06 0.00e+00 a 0 HB2.7 HB3.7 >> 557 7.164 5.966 1 T 2.895e+05 0.00e+00 a 0 HD1.7 - >> 558 7.223 0.892 1 T 1.905e+05 0.00e+00 a 0 - - >> 559 8.074 7.314 1 T 1.836e+06 0.00e+00 a 0 - - >> 560 8.074 6.707 1 T 1.036e+06 0.00e+00 a 0 - - >> 561 7.974 6.707 1 T 6.961e+05 0.00e+00 a 0 - - >> 562 8.487 4.328 1 T 6.673e+05 0.00e+00 a 0 H.20 HA.18 >> 563 1.735 3.931 1 T 4.771e+05 0.00e+00 a 0 - - >> 564 1.536 3.934 1 T 7.034e+05 0.00e+00 a 0 - - >> 565 1.483 3.938 1 T 7.044e+05 0.00e+00 a 0 - - >> 566 1.077 3.934 1 T 2.283e+05 0.00e+00 a 0 - - >> 567 0.890 3.938 1 T 3.779e+06 0.00e+00 a 0 - - >> 568 8.501 5.963 1 T 1.327e+05 0.00e+00 a 0 - - >> 569 3.284 4.886 1 T 1.844e+06 0.00e+00 a 0 - - >> 570 3.141 4.883 1 T 2.016e+06 0.00e+00 a 0 - - >> 571 9.322 2.296 1 T 3.871e+05 0.00e+00 a 0 H.17 HB2.21 >> 572 3.931 3.083 1 T 2.815e+06 0.00e+00 a 0 - - >> 573 5.586 3.703 1 T 1.280e+05 0.00e+00 a 0 HA.29 HA.28 >> 574 5.581 3.223 1 T 1.278e+05 0.00e+00 a 0 - - >> 575 5.584 3.583 1 T 9.454e+04 0.00e+00 a 0 HA.29 - >> 576 8.856 3.581 1 T 7.283e+05 0.00e+00 a 0 - HB2.30 >> 577 8.855 5.029 1 T 5.917e+04 0.00e+00 a 0 - HA.30 >> 578 8.856 5.140 1 T 1.552e+05 0.00e+00 a 0 - HA.31 >> 579 7.597 5.152 1 T 7.416e+04 0.00e+00 a 0 - - >> 580 7.738 5.150 1 T 1.104e+05 0.00e+00 a 0 - - >> 581 7.440 5.140 1 T 1.358e+06 0.00e+00 a 0 - - >> 582 7.058 5.140 1 T 1.654e+06 0.00e+00 a 0 - - >> 583 6.984 5.141 1 T 6.099e+04 0.00e+00 a 0 - - >> 584 6.799 5.140 1 T 2.701e+05 0.00e+00 a 0 - - >> 585 6.799 5.030 1 T 9.079e+04 0.00e+00 a 0 - - >> 586 6.799 5.581 1 T 1.806e+05 0.00e+00 a 0 - - >> 587 7.364 5.579 1 T 2.047e+05 0.00e+00 a 0 - - >> 588 6.988 5.421 1 T 1.340e+05 0.00e+00 a 0 HD21.20 HA.21 >> 589 7.436 6.096 1 T 2.023e+05 0.00e+00 a 0 - - >> 590 7.581 6.100 1 T 5.586e+04 0.00e+00 a 0 - - >> 591 8.288 6.102 1 T 6.485e+04 0.00e+00 a 0 - HD22.20 >> 592 8.366 5.963 1 T 9.085e+04 0.00e+00 a 0 - - >> 593 8.369 5.582 1 T 5.373e+04 0.00e+00 a 0 H.7 HA.29 >> 594 8.480 5.420 1 T 4.989e+04 0.00e+00 a 0 - - >> 595 8.281 5.419 1 T 6.090e+04 0.00e+00 a 0 - - >> 596 8.071 5.577 1 T 5.008e+04 0.00e+00 a 0 H.28 HA.29 >> 597 7.975 5.580 1 T 6.341e+04 0.00e+00 a 0 H.24 HA.29 >> 598 8.128 4.923 1 T 6.569e+04 0.00e+00 a 0 - - >> 599 9.481 5.417 1 T 1.457e+05 0.00e+00 a 0 H.31 HA.21 >> 600 8.858 8.291 1 T 1.921e+05 0.00e+00 a 0 - - >> 601 8.856 8.365 1 T 8.335e+05 0.00e+00 a 0 H.6 H.7 >> 602 8.852 7.786 1 T 1.233e+06 0.00e+00 a 0 H.25 H.26 >> 603 8.854 7.437 1 T 8.966e+04 0.00e+00 a 0 - - >> 604 8.852 7.307 1 T 8.801e+04 0.00e+00 a 0 H.25 H.27 >> 605 7.438 0.186 1 T 9.748e+05 0.00e+00 a 0 - - >> 606 7.440 0.880 1 T 7.874e+04 0.00e+00 a 0 QE.5 HG.21 >> 607 7.440 2.075 1 T 3.525e+05 0.00e+00 a 0 - - >> 608 8.852 2.086 1 T 1.381e+05 0.00e+00 a 0 - HB2.31 >> 609 7.311 4.349 1 T 6.887e+04 0.00e+00 a 0 - - >> 610 1.603 3.225 1 T 9.297e+05 0.00e+00 a 0 - - >> 611 0.879 3.222 1 T 1.117e+06 0.00e+00 a 0 - - >> 612 0.189 3.222 1 T 2.514e+05 0.00e+00 a 0 - - >> 613 -0.283 3.222 1 T 2.026e+06 0.00e+00 a 0 - - >> 614 -0.530 3.222 1 T 2.924e+05 0.00e+00 a 0 - - >> 615 -0.535 3.940 1 T 7.316e+04 0.00e+00 a 0 - - >> 616 -0.283 3.941 1 T 1.306e+05 0.00e+00 a 0 - - >> 617 -0.275 3.580 1 T 6.167e+04 0.00e+00 a 0 - - >> 618 -0.282 3.033 1 T 1.269e+05 0.00e+00 a 0 - - >> 619 10.165 3.917 1 T 1.092e+05 0.00e+00 a 0 HE1.29 HB2.24 >> 620 10.167 4.328 1 T 6.234e+04 0.00e+00 a 0 HE1.7 HA.7 >> 621 10.165 4.770 1 T 5.957e+04 0.00e+00 a 0 - - >> 622 10.165 3.228 1 T 1.076e+05 0.00e+00 a 0 HE1.29 - >> 623 10.163 3.033 1 T 9.158e+04 0.00e+00 a 0 HE1.29 HB2.29 >> 624 10.169 -0.277 1 T 6.409e+05 0.00e+00 a 0 HE1.7 QD1.6 >> 625 10.154 0.186 1 T 1.180e+05 0.00e+00 a 0 HE1.7 HG.6 >> 626 10.154 0.570 1 T 1.574e+05 0.00e+00 a 0 HE1.29 HB3.27 >> 627 10.165 0.892 1 T 1.153e+05 0.00e+00 a 0 HE1.29 HB3.6 >> 628 10.154 0.955 1 T 1.312e+05 0.00e+00 a 0 HE1.29 HB2.27 >> 629 9.321 0.241 1 T 6.911e+04 0.00e+00 a 0 H.17 QD2.21 >> 630 9.322 0.881 1 T 1.233e+06 0.00e+00 a 0 H.17 - >> 631 9.323 1.078 1 T 9.074e+04 0.00e+00 a 0 H.17 - >> 632 9.322 1.462 1 T 1.742e+05 0.00e+00 a 0 H.17 - >> 633 9.322 1.734 1 T 5.653e+05 0.00e+00 a 0 H.17 - >> 634 9.203 1.384 1 T 6.395e+04 0.00e+00 a 0 H.16 HG2.15 >> 635 8.853 1.426 1 T 5.209e+04 0.00e+00 a 0 H.25 HB3.26 >> 636 8.798 1.074 1 T 5.751e+04 0.00e+00 a 0 - - >> 637 8.796 0.883 1 T 9.424e+04 0.00e+00 a 0 H.30 QD2.3 >> 638 8.619 1.391 1 T 8.028e+04 0.00e+00 a 0 H.14 HG2.15 >> 639 8.618 1.610 1 T 5.879e+04 0.00e+00 a 0 H.14 HB3.15 >> 640 8.129 0.742 1 T 7.373e+04 0.00e+00 a 0 - - >> 641 7.974 0.739 1 T 1.043e+05 0.00e+00 a 0 H.21 QG2.22 >> 642 8.277 0.732 1 T 4.747e+04 0.00e+00 a 0 - - >> 643 8.297 1.153 1 T 5.471e+04 0.00e+00 a 0 - - >> 644 8.301 1.077 1 T 1.281e+05 0.00e+00 a 0 - QD1.3 >> 645 7.493 1.151 1 T 6.425e+04 0.00e+00 a 0 - - >> 646 7.315 1.287 1 T 1.047e+05 0.00e+00 a 0 H.27 HG2.26 >> 647 7.581 1.404 1 T 5.735e+04 0.00e+00 a 0 - - >> 648 7.162 1.461 1 T 1.025e+05 0.00e+00 a 0 - - >> 649 7.163 1.075 1 T 1.439e+05 0.00e+00 a 0 - - >> 650 7.163 0.890 1 T 3.985e+05 0.00e+00 a 0 HD1.7 HB3.6 >> 651 7.083 0.574 1 T 2.926e+05 0.00e+00 a 0 - - >> 652 6.987 0.879 1 T 9.566e+04 0.00e+00 a 0 QD.32 HG.21 >> 653 7.058 0.883 1 T 4.421e+05 0.00e+00 a 0 QD.5 HB3.6 >> 654 7.058 1.402 1 T 9.299e+04 0.00e+00 a 0 - - >> 655 6.985 1.395 1 T 1.597e+05 0.00e+00 a 0 HD21.20 QD1.21 >> 657 7.059 2.074 1 T 2.575e+05 0.00e+00 a 0 - - >> 658 6.988 2.074 1 T 8.842e+04 0.00e+00 a 0 - - >> 659 7.059 1.724 1 T 1.095e+05 0.00e+00 a 0 - - >> 660 7.594 1.996 1 T 6.060e+04 0.00e+00 a 0 - - >> 661 7.587 1.975 1 T 6.206e+04 0.00e+00 a 0 - - >> 662 7.604 2.096 1 T 5.991e+04 0.00e+00 a 0 - - >> 663 7.581 1.726 1 T 6.541e+04 0.00e+00 a 0 - - >> 664 7.058 3.571 1 T 2.074e+05 0.00e+00 a 0 - - >> 665 7.163 3.583 1 T 4.939e+04 0.00e+00 a 0 - - >> 666 7.580 3.549 1 T 6.307e+04 0.00e+00 a 0 - - >> 667 7.574 3.312 1 T 1.009e+05 0.00e+00 a 0 - - >> 668 7.936 3.553 1 T 4.543e+04 0.00e+00 a 0 - - >> 669 7.164 3.928 1 T 2.418e+05 0.00e+00 a 0 - - >> 670 7.235 3.937 1 T 9.923e+04 0.00e+00 a 0 - - >> 671 7.076 4.183 1 T 6.159e+04 0.00e+00 a 0 - - >> 672 8.072 4.060 1 T 8.034e+04 0.00e+00 a 0 - - >> 673 8.074 3.906 1 T 2.477e+05 0.00e+00 a 0 - - >> 674 7.796 4.181 1 T 5.193e+04 0.00e+00 a 0 - - >> 675 8.733 4.533 1 T 1.670e+05 0.00e+00 a 0 - - >> 676 8.796 4.582 1 T 9.969e+04 0.00e+00 a 0 - - >> 677 8.796 4.726 1 T 1.316e+05 0.00e+00 a 0 - - >> 678 8.854 4.767 1 T 5.241e+04 0.00e+00 a 0 - - >> 679 8.369 5.027 1 T 5.702e+04 0.00e+00 a 0 - - >> 680 8.796 4.885 1 T 4.118e+04 0.00e+00 a 0 - - >> 681 8.736 4.882 1 T 5.158e+04 0.00e+00 a 0 - - >> 682 7.470 6.540 1 T 7.955e+04 0.00e+00 a 0 - - >> 683 8.300 6.708 1 T 9.829e+04 0.00e+00 a 0 - H.29 >> 684 8.797 6.707 1 T 1.353e+05 0.00e+00 a 0 - - >> 685 8.855 6.798 1 T 2.177e+05 0.00e+00 a 0 - - >> 686 8.797 6.799 1 T 1.931e+05 0.00e+00 a 0 - - >> 687 8.480 7.056 1 T 7.682e+04 0.00e+00 a 0 - - >> 688 7.971 7.305 1 T 9.869e+04 0.00e+00 a 0 - - >> 689 7.971 7.074 1 T 5.066e+04 0.00e+00 a 0 - - >> 690 7.905 7.084 1 T 5.340e+04 0.00e+00 a 0 - - >> 691 7.038 6.783 1 T 3.711e+05 0.00e+00 a 0 - - >> 692 7.319 6.706 1 T 2.012e+05 0.00e+00 a 0 - - >> 693 7.366 6.705 1 T 1.340e+05 0.00e+00 a 0 - - >> 694 7.567 6.889 1 T 7.089e+05 0.00e+00 a 0 - - >> 695 6.797 3.585 1 T 6.863e+04 0.00e+00 a 0 - - >> 696 6.591 2.667 1 T 1.134e+05 0.00e+00 a 0 - - >> 697 7.362 2.066 1 T 6.587e+04 0.00e+00 a 0 - - >> 698 6.798 2.074 1 T 7.086e+05 0.00e+00 a 0 - - >> 699 6.798 1.620 1 T 5.511e+05 0.00e+00 a 0 - - >> 700 6.798 1.536 1 T 5.292e+05 0.00e+00 a 0 - - >> 701 6.798 1.793 1 T 1.071e+05 0.00e+00 a 0 - - >> 702 6.777 1.877 1 T 8.421e+04 0.00e+00 a 0 - - >> 703 6.798 0.956 1 T 1.449e+05 0.00e+00 a 0 HD1.29 HB2.27 >> 704 6.791 0.890 1 T 1.571e+05 0.00e+00 a 0 HD1.29 HB3.6 >> 705 6.798 0.572 1 T 1.206e+05 0.00e+00 a 0 - - >> 706 6.777 0.740 1 T 6.774e+04 0.00e+00 a 0 - - >> 707 7.402 0.739 1 T 4.907e+04 0.00e+00 a 0 - - >> 708 6.799 0.187 1 T 1.020e+05 0.00e+00 a 0 HD1.29 HG.6 >> 709 6.985 0.239 1 T 8.113e+05 0.00e+00 a 0 - - >> 710 7.058 0.239 1 T 2.042e+06 0.00e+00 a 0 - - >> 711 7.060 -0.282 1 T 3.727e+05 0.00e+00 a 0 - QD1.6 >> 712 7.292 -0.280 1 T 2.183e+05 0.00e+00 a 0 - QD1.6 >> 713 7.436 -0.281 1 T 8.568e+05 0.00e+00 a 0 - QD1.6 >> 714 7.363 -0.281 1 T 9.006e+04 0.00e+00 a 0 - - >> 715 6.798 -0.281 1 T 1.090e+06 0.00e+00 a 0 HD1.29 QD1.6 >> 716 8.285 -0.277 1 T 5.964e+04 0.00e+00 a 0 - - >> 717 6.100 0.238 1 T 5.295e+05 0.00e+00 a 0 - - >> 718 6.098 0.881 1 T 1.396e+05 0.00e+00 a 0 QE.32 HG.21 >> 719 6.098 1.394 1 T 1.089e+05 0.00e+00 a 0 QE.32 QD1.21 >> 720 5.965 0.891 1 T 5.425e+05 0.00e+00 a 0 - - >> 721 5.964 1.076 1 T 7.267e+04 0.00e+00 a 0 - - >> 722 5.582 1.600 1 T 7.162e+04 0.00e+00 a 0 HA.29 HG2.8 >> 723 5.579 1.853 1 T 9.423e+04 0.00e+00 a 0 HA.29 HB3.8 >> 724 5.579 1.827 1 T 9.258e+04 0.00e+00 a 0 - - >> 725 5.582 1.947 1 T 9.168e+04 0.00e+00 a 0 HA.29 HB2.8 >> 726 5.423 1.891 1 T 6.655e+04 0.00e+00 a 0 HA.21 HB.22 >> 727 5.965 1.734 1 T 2.078e+05 0.00e+00 a 0 - - >> 728 5.965 1.461 1 T 5.087e+05 0.00e+00 a 0 - - >> 729 5.146 1.628 1 T 1.111e+05 0.00e+00 a 0 HA.31 HB3.31 >> 730 5.142 1.538 1 T 6.396e+04 0.00e+00 a 0 HA.31 HG2.31 >> 731 8.499 2.368 1 T 3.045e+05 0.00e+00 a 0 - - >> 732 9.481 2.294 1 T 8.311e+04 0.00e+00 a 0 H.31 HB2.21 >> 733 10.155 2.914 1 T 5.906e+04 0.00e+00 a 0 - - >> 734 10.171 3.348 1 T 5.508e+04 0.00e+00 a 0 HE1.7 HB2.7 >> 735 10.153 5.142 1 T 9.216e+04 0.00e+00 a 0 HE1.29 HA.31 >> 736 10.168 5.966 1 T 1.031e+05 0.00e+00 a 0 HE1.29 - >> 737 9.479 6.798 1 T 8.612e+04 0.00e+00 a 0 H.31 HD1.29 >> 738 9.323 5.962 1 T 5.506e+04 0.00e+00 a 0 - - >> 739 10.155 7.436 1 T 8.235e+04 0.00e+00 a 0 - - >> 740 10.168 8.360 1 T 7.986e+04 0.00e+00 a 0 - - >> 741 9.479 8.282 1 T 1.189e+05 0.00e+00 a 0 H.31 - >> 742 9.481 7.973 1 T 2.719e+05 0.00e+00 a 0 H.31 H.24 >> 743 8.799 7.363 1 T 5.004e+04 0.00e+00 a 0 - - >> 744 9.481 8.962 1 T 1.103e+06 0.00e+00 a 0 H.31 H.22 >> 745 9.482 8.801 1 T 1.183e+05 0.00e+00 a 0 H.31 - >> 746 9.322 8.733 1 T 1.692e+05 0.00e+00 a 0 H.17 H.18 >> 747 9.322 8.499 1 T 7.337e+05 0.00e+00 a 0 - - >> 748 8.737 8.486 1 T 6.006e+04 0.00e+00 a 0 - - >> 749 8.482 7.933 1 T 1.422e+06 0.00e+00 a 0 - - >> 750 8.616 7.806 1 T 6.978e+04 0.00e+00 a 0 H.14 H.12 >> 751 8.482 7.581 1 T 1.430e+05 0.00e+00 a 0 - - >> 752 7.977 6.799 1 T 6.971e+04 0.00e+00 a 0 - - >> 753 5.581 4.727 1 T 8.391e+05 0.00e+00 a 0 - - >> 754 4.334 4.771 1 T 1.597e+05 0.00e+00 a 0 - - >> 755 4.146 4.657 1 T 1.081e+05 0.00e+00 a 0 HA.14 HA.15 >> 756 3.919 4.773 1 T 1.602e+05 0.00e+00 a 0 - - >> 757 3.822 4.776 1 T 9.022e+04 0.00e+00 a 0 - - >> 758 4.163 4.792 1 T 6.406e+04 0.00e+00 a 0 - - >> 759 3.713 4.767 1 T 5.435e+04 0.00e+00 a 0 - - >> 760 3.195 4.764 1 T 1.107e+05 0.00e+00 a 0 - - >> 761 3.196 5.027 1 T 1.010e+05 0.00e+00 a 0 HB2.23 - >> 762 3.065 5.030 1 T 8.996e+04 0.00e+00 a 0 - - >> 763 2.787 4.920 1 T 5.942e+05 0.00e+00 a 0 - - >> 764 3.710 5.580 1 T 1.327e+05 0.00e+00 a 0 HB3.24 HA.29 >> 765 3.054 5.580 1 T 1.241e+06 0.00e+00 a 0 - - >> 766 3.021 5.580 1 T 9.767e+05 0.00e+00 a 0 - - >> 767 2.620 5.580 1 T 1.030e+06 0.00e+00 a 0 - - >> 768 2.371 4.882 1 T 2.396e+05 0.00e+00 a 0 - - >> 769 2.294 4.884 1 T 1.381e+05 0.00e+00 a 0 - - >> 770 1.733 4.881 1 T 1.700e+06 0.00e+00 a 0 - - >> 771 1.472 4.882 1 T 7.955e+05 0.00e+00 a 0 - - >> 772 1.530 4.882 1 T 6.613e+05 0.00e+00 a 0 HG.3 HA.16 >> 773 1.075 4.891 1 T 1.357e+06 0.00e+00 a 0 QD1.3 HA.9 >> 774 0.890 4.888 1 T 5.359e+05 0.00e+00 a 0 QD2.3 HA.2 >> 775 0.894 4.769 1 T 3.212e+05 0.00e+00 a 0 - - >> 776 1.078 4.764 1 T 6.230e+04 0.00e+00 a 0 - - >> 777 1.075 4.658 1 T 7.922e+04 0.00e+00 a 0 - - >> 778 1.615 4.347 1 T 1.369e+05 0.00e+00 a 0 - - >> 779 1.809 4.534 1 T 1.143e+06 0.00e+00 a 0 - - >> 780 0.240 5.140 1 T 3.522e+05 0.00e+00 a 0 - - >> 781 0.240 4.924 1 T 1.654e+06 0.00e+00 a 0 - - >> 782 0.240 3.940 1 T 9.339e+05 0.00e+00 a 0 - - >> 783 0.586 3.713 1 T 1.721e+05 0.00e+00 a 0 - - >> 784 0.556 3.711 1 T 1.692e+05 0.00e+00 a 0 - - >> 785 0.241 3.581 1 T 2.412e+05 0.00e+00 a 0 - - >> 786 0.180 3.580 1 T 4.058e+04 0.00e+00 a 0 - - >> 787 0.240 3.107 1 T 2.339e+05 0.00e+00 a 0 QD2.21 HB2.32 >> 788 0.240 2.980 1 T 9.370e+05 0.00e+00 a 0 - - >> 789 0.240 2.798 1 T 4.409e+05 0.00e+00 a 0 QD2.21 HB3.5 >> 790 0.177 2.784 1 T 7.555e+04 0.00e+00 a 0 - - >> 791 0.741 2.911 1 T 1.468e+05 0.00e+00 a 0 - - >> 792 0.956 2.678 1 T 1.951e+06 0.00e+00 a 0 HB3.21 HB3.30 >> 793 0.882 2.681 1 T 2.951e+06 0.00e+00 a 0 - - >> 794 0.881 2.978 1 T 5.552e+05 0.00e+00 a 0 HG.21 - >> 795 0.883 3.104 1 T 1.201e+06 0.00e+00 a 0 - - >> 796 1.076 3.065 1 T 1.924e+06 0.00e+00 a 0 - - >> 797 1.154 2.951 1 T 2.994e+05 0.00e+00 a 0 - - >> 798 1.395 2.956 1 T 1.240e+05 0.00e+00 a 0 QD1.21 HA2.4 >> 799 1.396 2.874 1 T 3.059e+05 0.00e+00 a 0 QD1.21 HA3.4 >> 800 1.701 2.955 1 T 7.406e+05 0.00e+00 a 0 - - >> 801 1.720 3.193 1 T 7.869e+05 0.00e+00 a 0 - - >> 802 1.811 3.192 1 T 9.871e+05 0.00e+00 a 0 - - >> 803 1.753 3.302 1 T 5.166e+05 0.00e+00 a 0 - - >> 804 1.808 3.301 1 T 2.860e+05 0.00e+00 a 0 - - >> 805 1.983 3.302 1 T 3.932e+05 0.00e+00 a 0 - - >> 806 1.527 3.356 1 T 3.510e+05 0.00e+00 a 0 - - >> 807 1.461 3.354 1 T 5.186e+05 0.00e+00 a 0 - - >> 808 1.527 3.257 1 T 2.748e+05 0.00e+00 a 0 - - >> 809 1.461 3.253 1 T 3.954e+05 0.00e+00 a 0 - - >> 810 1.933 3.106 1 T 4.287e+05 0.00e+00 a 0 - - >> 811 1.999 3.112 1 T 2.459e+05 0.00e+00 a 0 - - >> 812 2.073 3.084 1 T 1.604e+05 0.00e+00 a 0 - - >> 813 2.621 3.034 1 T 3.404e+06 0.00e+00 a 0 - - >> 814 2.524 3.027 1 T 4.463e+06 0.00e+00 a 0 - - >> 815 2.682 3.122 1 T 5.150e+06 0.00e+00 a 0 - - >> 816 2.777 3.015 1 T 7.260e+06 0.00e+00 a 0 - - >> 817 2.916 3.077 1 T 4.967e+06 0.00e+00 a 0 - - >> 818 1.160 2.271 1 T 9.490e+05 0.00e+00 a 0 - - >> 819 1.402 2.298 1 T 7.526e+05 0.00e+00 a 0 - - >> 820 1.166 2.058 1 T 5.532e+05 0.00e+00 a 0 - - >> 821 0.741 2.061 1 T 3.521e+05 0.00e+00 a 0 - - >> 822 1.614 2.073 1 T 1.296e+06 0.00e+00 a 0 HD3.28 HB3.28 >> 823 1.526 2.072 1 T 1.248e+06 0.00e+00 a 0 - - >> 824 1.074 1.734 1 T 1.166e+06 0.00e+00 a 0 - - >> 825 0.892 1.738 1 T 6.425e+05 0.00e+00 a 0 - - >> 826 0.883 1.879 1 T 1.303e+06 0.00e+00 a 0 - - >> 827 0.183 1.590 1 T 1.713e+06 0.00e+00 a 0 - - >> 828 0.240 0.960 1 T 9.422e+05 0.00e+00 a 0 - - >> 829 0.240 0.880 1 T 1.870e+06 0.00e+00 a 0 QD2.21 HG.21 >> 830 0.183 0.874 1 T 7.904e+05 0.00e+00 a 0 - - >> 831 0.888 1.206 1 T 1.120e+06 0.00e+00 a 0 - - >> 832 0.894 1.082 1 T 1.291e+06 0.00e+00 a 0 - - >> 833 1.142 1.675 1 T 1.215e+06 0.00e+00 a 0 - - >> 834 1.294 1.547 1 T 1.082e+06 0.00e+00 a 0 - - >> 835 1.144 1.599 1 T 6.988e+05 0.00e+00 a 0 - - >> 836 0.884 1.585 1 T 4.970e+06 0.00e+00 a 0 - - >> 837 0.745 1.878 1 T 2.067e+06 0.00e+00 a 0 - - >> 838 2.693 3.581 1 T 3.415e+06 0.00e+00 a 0 - - >> 839 2.550 3.829 1 T 1.411e+06 0.00e+00 a 0 - - >> 840 2.269 3.859 1 T 1.345e+05 0.00e+00 a 0 - - >> 841 2.679 3.934 1 T 2.921e+05 0.00e+00 a 0 - - >> 842 3.513 1.973 1 T 1.247e+06 0.00e+00 a 0 HD2.19 HG2.19 >> 843 1.612 4.176 1 T 1.223e+05 0.00e+00 a 0 - - >> 844 7.974 2.548 1 T 3.023e+05 0.00e+00 a 0 H.24 HB3.23 >> 845 8.072 1.869 1 T 8.434e+04 0.00e+00 a 0 - - >> 846 8.074 1.425 1 T 8.865e+04 0.00e+00 a 0 - - >> 848 8.071 4.361 1 T 7.539e+04 0.00e+00 a 0 H.28 HA.24 >> 849 8.132 2.780 1 T 9.811e+04 0.00e+00 a 0 H.34 HB3.32 >> 850 7.973 5.027 1 T 6.236e+05 0.00e+00 a 0 - - >> 851 7.980 4.777 1 T 1.714e+05 0.00e+00 a 0 - - >> 852 7.983 4.884 1 T 1.505e+05 0.00e+00 a 0 H.15 HA.16 >> 853 7.929 4.344 1 T 8.948e+05 0.00e+00 a 0 - - >> 854 7.932 4.528 1 T 1.593e+05 0.00e+00 a 0 - - >> 855 8.482 0.243 1 T 6.026e+04 0.00e+00 a 0 - - >> 856 8.482 3.548 1 T 8.818e+05 0.00e+00 a 0 - - >> 857 6.987 4.923 1 T 1.281e+06 0.00e+00 a 0 - - >> 858 8.133 2.041 1 T 3.039e+05 0.00e+00 a 0 H.34 HB2.33 >> 859 7.406 0.888 1 T 1.237e+05 0.00e+00 a 0 - - >> 860 8.366 -0.285 1 T 7.645e+04 0.00e+00 a 0 H.7 QD1.6 >> 861 8.368 -0.521 1 T 5.645e+04 0.00e+00 a 0 H.7 QD2.6 >> 862 7.741 2.674 1 T 3.275e+05 0.00e+00 a 0 - - >> 863 7.737 2.562 1 T 1.866e+05 0.00e+00 a 0 - - >> 864 3.582 5.023 1 T 3.503e+05 0.00e+00 a 0 - - >> 865 2.685 5.029 1 T 8.394e+05 0.00e+00 a 0 - - >> 866 5.144 2.071 1 T 5.375e+05 0.00e+00 a 0 HA.31 HB2.31 >> 867 9.483 3.915 1 T 1.060e+05 0.00e+00 a 0 - - >> 868 9.481 0.892 1 T 1.528e+05 0.00e+00 a 0 H.31 QG1.22 >> 869 9.321 3.281 1 T 2.329e+05 0.00e+00 a 0 - - >> 870 9.322 3.925 1 T 2.581e+05 0.00e+00 a 0 - - >> 871 8.859 0.240 1 T 2.306e+05 0.00e+00 a 0 - QD2.21 >> 872 8.481 1.964 1 T 2.727e+05 0.00e+00 a 0 H.20 HG2.19 >> 876 8.626 4.946 1 T 2.610e+06 0.00e+00 a 0 H.33 HA.32 >> 877 8.299 4.946 1 T 3.970e+05 0.00e+00 a 0 H.32 HA.32 >> 878 8.797 3.935 1 T 5.758e+04 0.00e+00 a 0 - - >> 879 6.783 2.676 1 T 3.535e+05 0.00e+00 a 0 - - >> 880 7.047 6.103 1 T 2.149e+05 0.00e+00 a 0 - - >> 882 7.974 2.959 1 T 7.191e+04 0.00e+00 a 0 - - >> 883 7.973 2.890 1 T 1.025e+05 0.00e+00 a 0 - - >> 884 7.065 1.612 1 T 1.713e+05 0.00e+00 a 0 - - >> 885 7.054 1.684 1 T 5.385e+04 0.00e+00 a 0 - - >> 886 6.803 1.673 1 T 1.568e+05 0.00e+00 a 0 - - >> 887 7.064 6.808 1 T -5.707e+04 0.00e+00 a 0 - - >> 888 1.682 3.706 1 T 8.141e+04 0.00e+00 a 0 - - >> 889 1.613 3.708 1 T 1.687e+05 0.00e+00 a 0 - - >> 890 8.569 0.895 1 T 4.324e+04 0.00e+00 a 0 - - >> 891 4.334 2.757 1 T 5.898e+05 0.00e+00 a 0 - - >> 892 2.904 4.337 1 T -3.498e+05 0.00e+00 a 0 HB2.1 HA.1 >> 893 2.761 4.340 1 T 8.183e+05 0.00e+00 a 0 HB3.1 HA.1 >> 894 1.530 1.078 1 T 1.537e+06 0.00e+00 a 0 - - >> 895 1.481 1.078 1 T 1.184e+06 0.00e+00 a 0 - - >> 896 0.892 1.485 1 T 1.323e+06 0.00e+00 a 0 - - >> 897 0.892 1.533 1 T 2.890e+06 0.00e+00 a 0 - - >> 898 1.078 1.535 1 T 1.343e+06 0.00e+00 a 0 - - >> 899 1.078 1.484 1 T 1.021e+06 0.00e+00 a 0 - - >> 900 8.856 2.606 1 T 1.511e+05 0.00e+00 a 0 - HB3.29 >> 901 -0.524 1.609 1 T 5.899e+05 0.00e+00 a 0 - - >> 902 -0.281 1.613 1 T 6.616e+05 0.00e+00 a 0 QD1.6 HB2.6 >> 903 -0.277 0.886 1 T 1.360e+06 0.00e+00 a 0 - - >> 904 -0.531 0.881 1 T 5.126e+05 0.00e+00 a 0 - - >> 905 -0.526 -0.278 1 T 2.302e+06 0.00e+00 a 0 - - >> 906 0.878 -0.281 1 T 5.777e+05 0.00e+00 a 0 - - >> 907 1.607 -0.290 1 T 2.563e+05 0.00e+00 a 0 HB2.6 QD1.6 >> 908 3.223 -0.285 1 T 1.837e+06 0.00e+00 a 0 - - >> 909 1.603 0.887 1 T 4.915e+06 0.00e+00 a 0 - - >> 910 3.228 0.887 1 T 1.216e+06 0.00e+00 a 0 HA.6 HB3.6 >> 911 3.209 1.611 1 T 1.236e+06 0.00e+00 a 0 HD2.25 HG3.25 >> 912 3.214 -0.525 1 T 4.061e+05 0.00e+00 a 0 - - >> 913 1.603 -0.525 1 T 6.255e+05 0.00e+00 a 0 - - >> 914 0.878 -0.530 1 T 2.614e+05 0.00e+00 a 0 - - >> 915 -0.286 -0.525 1 T 4.803e+06 0.00e+00 a 0 - - >> 917 8.799 8.303 1 T 2.734e+05 0.00e+00 a 0 - - >> 918 8.800 8.365 1 T 4.638e+05 0.00e+00 a 0 - - >> 919 8.364 0.884 1 T 2.230e+05 0.00e+00 a 0 H.7 - >> 920 8.368 2.605 1 T 1.490e+05 0.00e+00 a 0 H.7 HB3.29 >> 921 8.371 3.045 1 T 8.952e+04 0.00e+00 a 0 H.7 HB2.29 >> 922 8.369 0.237 1 T 5.406e+04 0.00e+00 a 0 - - >> 923 7.433 -0.526 1 T 4.683e+05 0.00e+00 a 0 - QD2.6 >> 924 7.059 -0.534 1 T 5.034e+05 0.00e+00 a 0 - QD2.6 >> 925 6.806 -0.534 1 T 5.568e+04 0.00e+00 a 0 HD1.29 QD2.6 >> 926 7.805 2.763 1 T 6.594e+04 0.00e+00 a 0 - - >> 927 7.803 2.667 1 T 7.269e+04 0.00e+00 a 0 - - >> 928 7.164 1.582 1 T 1.738e+05 0.00e+00 a 0 HD1.7 - >> 929 8.293 4.894 1 T 1.159e+06 0.00e+00 a 0 H.9 HA.9 >> 930 8.291 4.725 1 T 1.554e+06 0.00e+00 a 0 H.9 HA.8 >> 931 8.291 3.939 1 T 2.420e+06 0.00e+00 a 0 - - >> 932 8.293 3.952 1 T 1.446e+06 0.00e+00 a 0 H.5 HA.5 >> 934 8.295 3.061 1 T 2.459e+06 0.00e+00 a 0 H.9 HB2.9 >> 935 9.064 3.061 1 T 2.552e+06 0.00e+00 a 0 H.10 HB2.9 >> 936 8.857 3.945 1 T 3.694e+06 0.00e+00 a 0 H.6 HA.5 >> 937 4.334 2.903 1 T -3.106e+05 0.00e+00 a 0 - - >> 938 7.578 3.920 1 T 9.819e+04 0.00e+00 a 0 H.4 HA.3 >> 939 7.584 2.965 1 T 4.229e+05 0.00e+00 a 0 H.4 HA2.4 >> 940 8.296 2.965 1 T 1.589e+06 0.00e+00 a 0 H.5 HA2.4 >>; >> >> loop_ >> _Spectral_dim.ID >> _Spectral_dim.Axis_code >> _Spectral_dim.Spectrometer_frequency >> _Spectral_dim.Atom_type >> _Spectral_dim.Atom_isotope_number >> _Spectral_dim.Spectral_region >> _Spectral_dim.Magnetization_linkage_ID >> _Spectral_dim.Under_sampling_type >> _Spectral_dim.Sweep_width >> _Spectral_dim.Sweep_width_units >> _Spectral_dim.Value_first_point >> _Spectral_dim.Absolute_peak_positions >> _Spectral_dim.Acquisition >> _Spectral_dim.Center_frequency_offset >> _Spectral_dim.Encoding_code >> _Spectral_dim.Encoded_reduced_dimension_ID >> _Spectral_dim.Entry_ID >> _Spectral_dim.Spectral_peak_list_ID >> >> 1 . . H 1 HN . . 7211.556 Hz . . . 4.76 . . 30317 1 >> >> stop_ >> >>save_ >> ; save_