Content for NMR-STAR saveframe, "spectral_peak_list_4"
save_spectral_peak_list_4
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_list_4
_Spectral_peak_list.Entry_ID 30569
_Spectral_peak_list.ID 4
_Spectral_peak_list.Sample_ID 2
_Spectral_peak_list.Sample_label $sample_2
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 3
_Spectral_peak_list.Experiment_name '3D 3D NNH (15N-HSQC-NOESY-15N-HSQC'
_Spectral_peak_list.Experiment_class .
_Spectral_peak_list.Experiment_type .
_Spectral_peak_list.Number_of_spectral_dimensions 3
_Spectral_peak_list.Chemical_shift_list .
_Spectral_peak_list.Assigned_chem_shift_list_ID 1
_Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1
_Spectral_peak_list.Details 'Pseudo 4D (one indirect not evolved)'
_Spectral_peak_list.Text_data_format text
_Spectral_peak_list.Text_data
;
label dataset sw sf
HN N Nz Hz
NNOESY_SEL23_reproc.nv
{4806.51855469} {2594.70678711} {2594.70678711}
{800.184020996} {81.091003418} {81.091003418}
HN.L HN.P HN.W HN.B HN.E HN.J HN.U N.L N.P N.W N.B N.E N.J N.U Nz.L Nz.P Nz.W Nz.B Nz.E Nz.J Nz.U Hz.L Hz.P Hz.W Hz.B Hz.E Hz.J Hz.U vol int stat comment flag0 flag8 flag9
0 {} 10.85197 0.04083 0.00798 ++ {0.0} {} {} 131.04292 0.29683 0.04691 ++ {0.0} {} {} 110.10690 0.46240 0.08252 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 8.3780 0 {} 0 0 0
1 {165.H} 7.98147 0.02883 0.05263 ++ {0.0} {} {165.N} 127.30512 0.27841 0.46200 ++ {0.0} {} {164.N} 121.39033 0.19531 0.37976 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 45.3084 0 {} 0 0 0
2 {} 9.91212 0.04028 0.05340 ++ {0.0} {} {} 126.72684 0.29728 0.41691 ++ {0.0} {} {} 114.61191 0.32704 0.46333 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 25.8242 0 {} 0 0 0
3 {59.H} 7.87634 0.02897 0.02715 ++ {0.0} {} {59.N} 126.05688 0.28847 0.27032 ++ {0.0} {} {58.N} 114.21937 0.36769 0.35143 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 14.5185 0 {} 0 0 0
4 {59.H} 7.87803 0.03855 0.03003 ++ {0.0} {} {59.N} 125.90865 0.25098 0.20520 ++ {0.0} {} {60.N} 116.84734 0.34049 0.29283 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 13.0510 0 {} 0 0 0
5 {136.H} 8.92093 0.03433 0.03492 ++ {0.0} {} {136.N} 125.06944 0.35785 0.36336 ++ {0.0} {} {135.N} 121.41795 0.29649 0.29978 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 15.6731 0 {} 0 0 0
6 {140.H} 9.05675 0.03725 0.05064 ++ {0.0} {} {140.N} 124.81529 0.34076 0.46123 ++ {0.0} {} {139.N} 122.12279 0.29699 0.39955 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 23.8709 0 {} 0 0 0
7 {140.H} 9.05810 0.03517 0.03918 ++ {0.0} {} {140.N} 124.83704 0.39578 0.43660 ++ {0.0} {} {141.N} 119.21667 0.38231 0.40956 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 17.2067 0 {} 0 0 0
8 {} 8.32990 0.04011 0.02283 ++ {0.0} {} {} 124.55247 0.76118 0.49367 ++ {0.0} {} {} 126.71954 0.39293 0.27988 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 11.0900 0 {} 0 0 0
9 {131.H} 8.32674 0.03963 0.00776 ++ {0.0} {} {131.N} 124.61584 0.61373 0.12818 ++ {0.0} {} {130.N} 104.71133 0.38867 0.09634 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 8.5407 0 {} 0 0 0
10 {45.H} 8.51687 0.03593 0.04235 ++ {0.0} {} {45.N} 124.06149 0.53580 0.62150 ++ {0.0} {} {44.N} 123.05852 0.50464 0.55978 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 18.2482 0 {} 0 0 0
11 {23.H} 8.12098 0.02131 0.04318 ++ {0.0} {} {23.N} 123.97025 0.48622 1.12399 ++ {0.0} {} {24.N} 119.61156 0.30267 0.48056 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 43.6863 0 {} 0 0 0
12 {45.H} 8.52320 0.03597 0.02791 ++ {0.0} {} {45.N} 123.98312 0.44324 0.34039 ++ {0.0} {} {46.N} 119.37386 0.34138 0.26265 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 12.5254 0 {} 0 0 0
13 {75.H} 8.32830 0.02687 0.03776 ++ {0.0} {} {75.N} 123.38557 0.32216 0.40251 ++ {0.0} {} {76.N} 121.52326 0.53139 0.65158 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 20.5593 0 {} 0 0 0
14 {159.H} 8.25346 0.02714 0.01806 ++ {0.0} {} {159.N} 123.42030 0.32864 0.21865 ++ {0.0} {} {161.N} 121.61128 0.46402 0.34977 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 11.5624 0 {} 0 0 0
15 {159.H} 8.25447 0.02630 0.02995 ++ {0.0} {} {159.N} 123.43902 0.47588 0.54184 ++ {0.0} {} {158.N} 120.16486 0.33910 0.37405 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 17.9155 0 {} 0 0 0
16 {159.H} 8.25759 0.03517 0.02583 ++ {0.0} {} {159.N} 123.45187 0.36831 0.28716 ++ {0.0} {} {160.N} 116.62383 0.52763 0.42775 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 12.6457 0 {} 0 0 0
17 {} 8.28812 0.04256 0.01113 ++ {0.0} {} {} 123.31429 0.60243 0.12860 ++ {0.0} {} {} 107.80397 0.38973 0.10272 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 8.6534 0 {} 0 0 0
18 {122.H} 8.28363 0.03557 0.03372 ++ {0.0} {} {122.N} 123.34711 0.57893 0.55879 ++ {0.0} {} {121.N} 104.55917 0.36118 0.34798 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 14.6778 0 {} 0 0 0
19 {44.H} 7.76866 0.03703 0.04435 ++ {0.0} {} {44.N} 123.09061 0.41831 0.49597 ++ {0.0} {} {45.N} 123.97054 0.50739 0.56320 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 18.9502 0 {} 0 0 0
20 {44.H} 7.77253 0.04609 0.03234 ++ {0.0} {} {44.N} 123.09577 0.37682 0.23374 ++ {0.0} {} {42.N} 119.41751 0.57222 0.40209 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 11.1849 0 {} 0 0 0
21 {91.H} 8.48095 0.04516 0.06692 ++ {0.0} {} {91.N} 123.00311 0.29379 0.44647 ++ {0.0} {} {90.N} 118.75978 0.35985 0.53403 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 32.1305 0 {} 0 0 0
22 {44.H} 7.76993 0.03632 0.04595 ++ {0.0} {} {44.N} 123.10201 0.46174 0.59691 ++ {0.0} {} {43.N} 117.89077 0.29340 0.37666 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 21.3402 0 {} 0 0 0
23 {80.H} 8.07105 0.05032 0.03162 ++ {0.0} {} {80.N} 122.98968 0.49066 0.37327 ++ {0.0} {} {79.N} 116.03534 0.31754 0.23991 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 12.4527 0 {} 0 0 0
24 {89.H} 8.49220 0.03635 0.04471 ++ {0.0} {} {89.N} 123.01453 0.26985 0.32320 ++ {0.0} {} {88.N} 115.16455 0.33844 0.40504 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 19.2347 0 {} 0 0 0
25 {91.H} 8.48205 0.05122 0.07044 ++ {0.0} {} {91.N} 122.90977 0.34044 0.47933 ++ {0.0} {} {92.N} 121.68875 0.51079 0.71951 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 26.0671 0 {} 0 0 0
26 {97.H} 8.33202 0.03779 0.04059 ++ {0.0} {} {97.N} 122.95590 0.34572 0.37943 ++ {0.0} {} {96.N} 120.73727 0.39652 0.42057 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 17.0987 0 {} 0 0 0
27 {97.H} 8.32958 0.02495 0.02385 ++ {0.0} {} {97.N} 122.92660 0.29685 0.28384 ++ {0.0} {} {98.N} 109.32210 0.36304 0.35282 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 14.7841 0 {} 0 0 0
28 {137.H} 8.50794 0.03923 0.03647 ++ {0.0} {} {137.N} 122.34765 0.38746 0.35427 ++ {0.0} {} {136.N} 125.13516 0.45266 0.41686 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 14.2143 0 {} 0 0 0
29 {} 7.98026 0.02850 0.05654 ++ {0.0} {} {} 122.11478 0.38574 0.71562 ++ {0.0} {} {} 119.95314 0.36757 0.50616 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 34.9403 0 {} 0 0 0
30 {} 7.97987 0.03671 0.05021 ++ {0.0} {} {} 122.12183 0.36141 0.49815 ++ {0.0} {} {} 119.33202 0.50648 0.75739 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 24.5383 0 {} 0 0 0
31 {41.H} 7.65463 0.03795 0.04228 ++ {0.0} {} {41.N} 121.83051 0.55469 0.61120 ++ {0.0} {} {42.N} 119.69328 0.46145 0.50296 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 17.4228 0 {} 0 0 0
32 {76.H} 8.00652 0.04426 0.05929 ++ {0.0} {} {76.N} 121.59181 0.29852 0.40851 ++ {0.0} {} {75.N} 123.41517 0.40019 0.51837 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 24.4363 0 {} 0 0 0
33 {148.H} 7.41855 0.03855 0.04123 ++ {0.0} {} {148.N} 121.54890 0.36876 0.40149 ++ {0.0} {} {147.N} 119.15484 0.30779 0.34068 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 16.9351 0 {} 0 0 0
34 {92.H} 8.46025 0.02553 0.04382 ++ {0.0} {} {92.N} 121.61697 0.32333 0.48987 ++ {0.0} {} {93.N} 109.96616 0.32230 0.43535 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 30.5695 0 {} 0 0 0
35 {164.H} 8.12283 0.03018 0.05542 ++ {0.0} {} {164.N} 121.39784 0.38746 0.66131 ++ {0.0} {} {165.N} 127.24384 0.44308 0.62576 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 33.6235 0 {} 0 0 0
36 {135.H} 7.91849 0.02514 0.03209 ++ {0.0} {} {135.N} 121.36015 0.66682 0.16986 ++ {0.0} {} {136.N} 125.05275 0.44451 0.11401 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 8.6521 0 {} 0 0 0
37 {164.H} 8.12472 0.04141 0.07695 ++ {0.0} {} {164.N} 121.40276 0.29175 0.51401 ++ {0.0} {} {163.N} 118.18472 0.42242 0.71114 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 64.7907 0 {} 0 0 0
38 {81.H} 9.12173 0.04224 0.03473 ++ {0.0} {} {81.N} 121.37962 0.44920 0.35212 ++ {0.0} {} {82.N} 115.98829 0.33270 0.27136 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 12.6894 0 {} 0 0 0
39 {96.H} 8.20951 0.03050 0.03657 ++ {0.0} {} {96.N} 120.82951 0.28352 0.35197 ++ {0.0} {} {97.N} 123.03669 0.38974 0.45064 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 20.3436 0 {} 0 0 0
40 {101.H} 8.20898 0.02703 0.05362 ++ {0.0} {} {101.N} 120.85577 0.34171 0.51944 ++ {0.0} {} {100.NE2} 112.75761 0.30128 0.44806 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 29.5827 0 {} 0 0 0
41 {155.H} 7.85762 0.03053 0.01544 ++ {0.0} {} {155.N} 120.62617 0.48713 0.24628 ++ {0.0} {} {156.N} 121.95689 0.42919 0.28302 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 10.3263 0 {} 0 0 0
42 {151.H} 7.50240 0.04370 0.04763 ++ {0.0} {} {151.N} 120.55911 0.35585 0.40322 ++ {0.0} {} {152.N} 121.16013 0.25968 0.59858 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 17.8019 0 {} 0 0 0
43 {151.H} 7.50225 0.04043 0.05113 ++ {0.0} {} {151.N} 120.55847 0.41366 0.55110 ++ {0.0} {} {150.N} 113.71669 0.32477 0.40045 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 23.0650 0 {} 0 0 0
44 {153.H} 8.89508 0.04190 0.02961 ++ {0.0} {} {153.N} 120.23987 0.34848 0.22543 ++ {0.0} {} {152.N} 121.11776 0.60595 0.40600 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 11.4049 0 {} 0 0 0
45 {100.H} 8.37610 0.02923 0.04282 ++ {0.0} {} {100.N} 120.36549 0.48697 0.68115 ++ {0.0} {} {99.N} 119.41984 0.38856 0.53511 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 24.4652 0 {} 0 0 0
46 {158.H} 7.84663 0.03520 0.04385 ++ {0.0} {} {158.N} 120.10664 0.48893 0.59049 ++ {0.0} {} {159.N} 123.51131 0.33064 0.39909 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 19.4652 0 {} 0 0 0
47 {107.H} 7.08750 0.03587 0.04539 ++ {0.0} {} {107.N} 120.16402 0.36086 0.43847 ++ {0.0} {} {106.N} 119.47760 0.48272 0.58526 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 19.6604 0 {} 0 0 0
48 {25.H} 8.02920 0.03671 0.05818 ++ {0.0} {} {25.N} 120.15659 0.30364 0.43774 ++ {0.0} {} {26.N} 118.84178 0.25884 0.62495 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 27.6371 0 {} 0 0 0
49 {158.H} 7.84386 0.03905 0.04507 ++ {0.0} {} {158.N} 120.12341 0.54341 0.63710 ++ {0.0} {} {157.N} 114.43302 0.37871 0.42091 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 18.3261 0 {} 0 0 0
50 {128.H} 7.65469 0.02804 0.01903 ++ {0.0} {} {128.N} 120.03629 0.36415 0.24719 ++ {0.0} {} {129.N} 112.09387 0.28729 0.19748 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 11.6803 0 {} 0 0 0
51 {143.H} 7.32081 0.03886 0.06786 ++ {0.0} {} {143.N} 119.84335 0.38635 0.71096 ++ {0.0} {} {142.N} 122.18996 0.35996 0.53364 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 39.4990 0 {} 0 0 0
52 {40.H} 7.55452 0.04651 0.05754 ++ {0.0} {} {40.N} 119.85332 0.35688 0.45169 ++ {0.0} {} {41.N} 121.78784 0.33728 0.42268 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 21.0154 0 {} 0 0 0
53 {154.H} 7.76419 0.03848 0.04367 ++ {0.0} {} {154.N} 119.83497 0.42778 0.48678 ++ {0.0} {} {155.N} 120.64856 0.22736 0.56109 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 17.9008 0 {} 0 0 0
54 {143.H} 7.31979 0.03507 0.01522 ++ {0.0} {} {143.N} 119.87113 0.38796 0.18145 ++ {0.0} {} {145.N} 120.72486 0.48543 0.23620 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 10.0712 0 {} 0 0 0
55 {} 7.49484 0.03607 0.01444 ++ {0.0} {} {} 119.84003 0.23407 0.10305 ++ {0.0} {} {} 118.82344 0.24047 0.33237 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 9.8938 0 {} 0 0 0
56 {143.H} 7.31995 0.03320 0.05154 ++ {0.0} {} {143.N} 119.84563 0.37277 0.53831 ++ {0.0} {} {144.N} 112.84753 0.34770 0.46505 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 27.7597 0 {} 0 0 0
57 {7.H} 7.96493 0.03622 0.05266 ++ {0.0} {} {7.N} 119.63326 0.32854 0.54475 ++ {0.0} {} {6.N} 123.90585 0.35636 0.61749 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 45.1369 0 {} 0 0 0
58 {42.H} 8.14724 0.02528 0.02719 ++ {0.0} {} {42.N} 119.59959 0.31543 0.33921 ++ {0.0} {} {43.N} 117.75110 1.06932 1.12521 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 16.6904 0 {} 0 0 0
59 {77.H} 8.49034 0.02596 0.01188 ++ {0.0} {} {77.N} 119.61787 0.51635 0.23786 ++ {0.0} {} {78.N} 116.81563 0.38397 0.21312 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 10.0044 0 {} 0 0 0
60 {47.H} 7.49878 0.04414 0.05661 ++ {0.0} {} {47.N} 119.50986 0.31390 0.42146 ++ {0.0} {} {48.N} 105.73535 0.29783 0.39029 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 23.4758 0 {} 0 0 0
61 {141.H} 8.55866 0.03594 0.05005 ++ {0.0} {} {141.N} 119.32274 0.36177 0.49541 ++ {0.0} {} {142.N} 122.22636 0.42596 0.58258 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 24.4716 0 {} 0 0 0
62 {106.H} 6.34013 0.03819 0.04107 ++ {0.0} {} {106.N} 119.37379 0.49437 0.52791 ++ {0.0} {} {107.N} 120.08107 0.40575 0.42228 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 16.6636 0 {} 0 0 0
63 {108.H} 7.82508 0.02524 0.01221 ++ {0.0} {} {108.N} 119.37209 0.25479 0.12320 ++ {0.0} {} {109.N} 118.16029 0.28519 0.14085 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 10.1762 0 {} 0 0 0
64 {106.H} 6.34022 0.02936 0.02206 ++ {0.0} {} {106.N} 119.38734 0.35629 0.26776 ++ {0.0} {} {105.N} 110.02754 0.23587 0.17727 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 12.3608 0 {} 0 0 0
65 {46.H} 8.56525 0.04416 0.01217 ++ {0.0} {} {46.N} 119.20985 0.31971 0.08032 ++ {0.0} {} {45.N} 123.96222 0.43875 0.15981 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 8.8244 0 {} 0 0 0
66 {149.H} 8.08569 0.03224 0.04565 ++ {0.0} {} {149.N} 119.11630 0.27208 0.38371 ++ {0.0} {} {150.N} 113.81739 0.33635 0.43263 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 26.1689 0 {} 0 0 0
67 {90.H} 8.28293 0.03219 0.05481 ++ {0.0} {} {90.N} 118.79871 0.30429 0.50627 ++ {0.0} {} {91.N} 122.92330 0.31148 0.50014 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 45.9009 0 {} 0 0 0
68 {26.H} 8.36989 0.02807 0.04425 ++ {0.0} {} {26.N} 118.94170 0.33758 0.47767 ++ {0.0} {} {25.N} 120.08664 0.41627 0.54894 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 26.3796 0 {} 0 0 0
69 {87.H} 7.45316 0.01995 0.01946 ++ {0.0} {} {87.N} 118.85639 0.31200 0.30431 ++ {0.0} {} {88.N} 115.22023 0.34471 0.33837 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 15.0608 0 {} 0 0 0
70 {163.H} 7.78706 0.03666 0.05817 ++ {0.0} {} {163.N} 118.20963 0.32147 0.52775 ++ {0.0} {} {164.N} 121.42609 0.31927 0.49269 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 43.0657 0 {} 0 0 0
71 {109.H} 7.47191 0.04119 0.02436 ++ {0.0} {} {109.N} 118.06232 0.49246 0.28909 ++ {0.0} {} {108.N} 119.82140 0.49181 0.34226 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 10.9217 0 {} 0 0 0
72 {110.H} 7.33583 0.04579 0.03237 ++ {0.0} {} {110.N} 118.05988 0.33411 0.19405 ++ {0.0} {} {111.N} 116.72451 0.52221 0.36312 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 10.8736 0 {} 0 0 0
73 {163.H} 7.78559 0.03440 0.05613 ++ {0.0} {} {163.N} 118.18140 0.30598 0.49373 ++ {0.0} {} {162.N} 115.87216 0.28685 0.43761 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 39.9390 0 {} 0 0 0
74 {43.H} 7.33865 0.05029 0.05941 ++ {0.0} {} {43.N} 117.93468 0.39427 0.49067 ++ {0.0} {} {44.N} 123.11035 0.38241 0.45200 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 20.4267 0 {} 0 0 0
75 {110.H} 7.33057 0.03380 0.03870 ++ {0.0} {} {110.N} 117.88876 0.35156 0.39390 ++ {0.0} {} {108.N} 119.57517 0.52645 0.58197 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 17.5447 0 {} 0 0 0
76 {138.H} 8.15340 0.04400 0.05570 ++ {0.0} {} {138.N} 117.48929 0.50761 0.66640 ++ {0.0} {} {139.N} 122.17320 0.35629 0.45505 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 22.6821 0 {} 0 0 0
77 {115.H} 7.80203 0.02748 0.01119 ++ {0.0} {} {115.N} 117.60388 0.54792 0.21595 ++ {0.0} {} {116.N} 120.38540 0.30963 0.12505 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 9.6898 0 {} 0 0 0
78 {51.H} 8.60787 0.03415 0.02212 ++ {0.0} {} {51.N} 117.38673 0.38682 0.25758 ++ {0.0} {} {50.N} 132.19290 0.34088 0.25983 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 11.5672 0 {} 0 0 0
79 {51.H} 8.60419 0.03656 0.02043 ++ {0.0} {} {51.N} 117.40324 0.29898 0.15521 ++ {0.0} {} {52.N} 115.27025 0.36636 0.19669 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 10.4209 0 {} 0 0 0
80 {66.H} 7.21775 0.04023 0.00968 ++ {0.0} {} {66.N} 117.43359 0.29918 0.06530 ++ {0.0} {} {67.N} 114.83612 0.45288 0.16880 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 8.6612 0 {} 0 0 0
81 {134.H} 7.97210 0.04374 0.03757 ++ {0.0} {} {134.N} 117.13200 0.73761 0.69238 ++ {0.0} {} {133.N} 121.33308 0.38069 0.34972 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 13.8768 0 {} 0 0 0
82 {60.H} 8.33342 0.04296 0.02230 ++ {0.0} {} {60.N} 116.87083 0.58092 0.23602 ++ {0.0} {} {59.N} 126.02074 0.35852 0.13546 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 9.5107 0 {} 0 0 0
83 {83.H} 8.00345 0.04298 0.01672 ++ {0.0} {} {83.N} 116.49973 0.43859 0.15261 ++ {0.0} {} {84.N} 124.12912 0.30779 0.10570 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 9.3411 0 {} 0 0 0
84 {160.H} 8.40999 0.03512 0.04555 ++ {0.0} {} {160.N} 116.61227 0.49146 0.61754 ++ {0.0} {} {159.N} 123.55194 0.35949 0.42532 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 20.1835 0 {} 0 0 0
85 {160.H} 8.41123 0.04004 0.05205 ++ {0.0} {} {160.N} 116.60416 0.47181 0.67007 ++ {0.0} {} {161.N} 121.60450 0.37123 0.48877 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 24.8679 0 {} 0 0 0
86 {127.H} 8.08551 0.04263 0.04642 ++ {0.0} {} {127.N} 116.62627 0.65455 0.70435 ++ {0.0} {} {128.N} 119.91316 0.46724 0.51047 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 17.3480 0 {} 0 0 0
87 {111.H} 7.46834 0.04520 0.01571 ++ {0.0} {} {111.N} 116.61246 0.61099 0.25300 ++ {0.0} {} {110.N} 117.93997 0.56488 0.31599 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 9.5603 0 {} 0 0 0
88 {79.H} 7.66599 0.03561 0.02806 ++ {0.0} {} {79.N} 116.11810 0.48139 0.38385 ++ {0.0} {} {80.N} 122.98035 0.37433 0.30657 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 12.8374 0 {} 0 0 0
89 {39.H} 8.48438 0.03923 0.04690 ++ {0.0} {} {39.N} 116.19633 0.28164 0.35725 ++ {0.0} {} {40.N} 119.76781 0.29823 0.38277 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 21.0948 0 {} 0 0 0
90 {79.H} 7.66727 0.03882 0.02253 ++ {0.0} {} {79.N} 116.09963 0.56688 0.33675 ++ {0.0} {} {78.N} 116.73634 0.43797 0.25703 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 10.7275 0 {} 0 0 0
91 {120.H} 7.92694 0.03896 0.01659 ++ {0.0} {} {120.N} 116.17323 0.50876 0.22036 ++ {0.0} {} {121.N} 104.64808 0.38401 0.16587 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 9.8489 0 {} 0 0 0
92 {162.H} 7.78477 0.03969 0.06021 ++ {0.0} {} {162.N} 115.92082 0.39082 0.62992 ++ {0.0} {} {161.N} 121.55119 0.34399 0.48846 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 30.9056 0 {} 0 0 0
93 {82.H} 8.64793 0.02712 0.00631 ++ {0.0} {} {82.N} 115.96912 0.35921 0.08365 ++ {0.0} {} {81.N} 121.33547 0.36240 0.10328 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 8.7328 0 {} 0 0 0
94 {162.H} 7.78485 0.04074 0.06863 ++ {0.0} {} {162.N} 115.92914 0.32964 0.52452 ++ {0.0} {} {163.N} 118.20888 0.35755 0.50744 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 37.7457 0 {} 0 0 0
95 {88.H} 8.07516 0.03115 0.04451 ++ {0.0} {} {88.N} 115.17738 0.33354 0.43362 ++ {0.0} {} {89.N} 122.95010 0.32067 0.38816 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 22.0475 0 {} 0 0 0
96 {88.H} 8.08296 0.04005 0.05955 ++ {0.0} {} {88.N} 115.20145 0.26488 0.35974 ++ {0.0} {} {87.N} 118.81706 0.35900 0.45258 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 24.0427 0 {} 0 0 0
97 {30.H} 8.11658 0.03006 0.02711 ++ {0.0} {} {30.N} 114.59733 0.32315 0.29165 ++ {0.0} {} {31.N} 122.59384 0.32043 0.30409 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 14.0613 0 {} 0 0 0
98 {30.H} 8.11612 0.02822 0.02012 ++ {0.0} {} {30.N} 114.63103 0.37176 0.26496 ++ {0.0} {} {29.N} 121.81541 0.35519 0.30899 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 11.9880 0 {} 0 0 0
99 {157.H} 7.19020 0.04082 0.04254 ++ {0.0} {} {157.N} 114.50683 0.30158 0.31527 ++ {0.0} {} {156.N} 121.87727 0.34455 0.36066 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 16.1660 0 {} 0 0 0
100 {58.H} 8.33410 0.03844 0.02115 ++ {0.0} {} {58.N} 114.28135 0.44720 0.23972 ++ {0.0} {} {59.N} 126.02451 0.34225 0.18634 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 10.5413 0 {} 0 0 0
101 {58.H} 8.33253 0.04511 0.00099 ++ {0.0} {} {58.N} 114.31506 0.61122 0.00992 ++ {0.0} {} {57.N} 123.55395 0.41554 0.00781 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 7.7786 0 {} 0 0 0
102 {157.H} 7.18875 0.03935 0.04794 ++ {0.0} {} {157.N} 114.45048 0.37046 0.46081 ++ {0.0} {} {158.N} 120.04697 0.40317 0.49413 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 20.4097 0 {} 0 0 0
103 {} 6.66847 0.02134 0.01475 ++ {0.0} {} {} 114.38705 0.17266 0.11935 ++ {0.0} {} {} 119.07992 0.29356 0.22348 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 11.7913 0 {} 0 0 0
104 {} 7.47113 0.02856 0.00976 ++ {0.0} {} {} 114.37711 0.21034 0.07188 ++ {0.0} {} {} 111.37009 0.17138 0.05857 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 9.3061 0 {} 0 0 0
105 {69.H} 8.41205 0.04241 0.06812 ++ {0.0} {} {69.N} 114.04645 0.39336 0.70672 ++ {0.0} {} {70.N} 119.69003 0.36059 0.53033 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 37.3793 0 {} 0 0 0
106 {65.HD21} 7.47475 0.02454 0.02129 ++ {0.0} {} {65.ND2} 113.82281 0.31171 0.27044 ++ {0.0} {} {64.NE2} 112.50811 0.43198 0.38205 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 13.6276 0 {} 0 0 0
107 {150.H} 7.76482 0.03285 0.04082 ++ {0.0} {} {150.N} 113.71074 0.36409 0.43798 ++ {0.0} {} {151.N} 120.51968 0.35354 0.42080 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 19.3605 0 {} 0 0 0
108 {150.H} 7.76470 0.02887 0.03226 ++ {0.0} {} {150.N} 113.70695 0.32662 0.35799 ++ {0.0} {} {149.N} 119.16154 0.32388 0.35493 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 17.0713 0 {} 0 0 0
109 {63.H} 8.40243 0.03663 0.03285 ++ {0.0} {} {63.N} 113.07117 0.46122 0.40667 ++ {0.0} {} {64.N} 121.24504 0.31838 0.28470 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 13.7996 0 {} 0 0 0
110 {144.H} 7.96274 0.04578 0.06115 ++ {0.0} {} {144.N} 112.86025 0.38587 0.54129 ++ {0.0} {} {145.N} 120.68851 0.40221 0.47120 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 24.1304 0 {} 0 0 0
111 {144.H} 7.96136 0.04452 0.05554 ++ {0.0} {} {144.N} 112.87141 0.47005 0.64063 ++ {0.0} {} {143.N} 119.91206 0.30484 0.36496 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 23.3416 0 {} 0 0 0
112 {129.H} 8.55412 0.03322 0.02093 ++ {0.0} {} {129.N} 112.16450 0.54617 0.34974 ++ {0.0} {} {128.N} 119.94922 0.40018 0.29377 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 11.3500 0 {} 0 0 0
113 {9.H} 8.33531 0.02694 0.02752 ++ {0.0} {} {9.N} 111.69211 0.33579 0.34310 ++ {0.0} {} {8.N} 123.75620 0.35192 0.36017 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 15.7757 0 {} 0 0 0
114 {118.H} 8.68622 0.04027 0.04290 ++ {0.0} {} {118.N} 111.38062 0.49592 0.53597 ++ {0.0} {} {117.N} 102.58575 0.38438 0.40680 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 16.7873 0 {} 0 0 0
115 {93.H} 8.55548 0.02839 0.04948 ++ {0.0} {} {93.N} 110.08533 0.30178 0.45951 ++ {0.0} {} {92.N} 121.62805 0.27410 0.43759 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 32.3292 0 {} 0 0 0
116 {105.H} 7.18334 0.03376 0.01738 ++ {0.0} {} {105.N} 110.04523 0.33476 0.17725 ++ {0.0} {} {106.N} 119.36628 0.35357 0.19100 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 10.4943 0 {} 0 0 0
117 {93.H} 8.55859 0.03677 0.05488 ++ {0.0} {} {93.N} 110.06783 0.30780 0.42056 ++ {0.0} {} {94.N} 108.91991 0.40195 0.45493 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 24.3542 0 {} 0 0 0
118 {98.H} 8.04801 0.03799 0.04463 ++ {0.0} {} {98.N} 109.31834 0.29645 0.35539 ++ {0.0} {} {97.N} 122.99883 0.29563 0.35787 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 19.2610 0 {} 0 0 0
119 {98.H} 8.04907 0.03069 0.04838 ++ {0.0} {} {98.N} 109.34659 0.39049 0.56728 ++ {0.0} {} {99.N} 119.39640 0.25647 0.39208 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 27.1183 0 {} 0 0 0
120 {11.H} 8.37191 0.03852 0.00317 ++ {0.0} {} {11.N} 108.83138 0.30333 0.02116 ++ {0.0} {} {10.N} 121.47436 0.68348 0.06008 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 7.9948 0 {} 0 0 0
121 {94.H} 8.24503 0.03306 0.05645 ++ {0.0} {} {94.N} 108.89362 0.29222 0.46383 ++ {0.0} {} {95.N} 120.60458 0.29237 0.44357 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 37.3864 0 {} 0 0 0
122 {94.H} 8.24647 0.02463 0.03844 ++ {0.0} {} {94.N} 108.87900 0.35834 0.50803 ++ {0.0} {} {93.N} 110.06717 0.34581 0.42144 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 26.5026 0 {} 0 0 0
123 {} 8.71585 0.03799 0.02999 ++ {0.0} {} {} 107.85123 0.35497 0.27760 ++ {0.0} {} {} 123.40585 0.31679 0.24987 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 12.6703 0 {} 0 0 0
124 {48.H} 7.69478 0.03564 0.04510 ++ {0.0} {} {48.N} 105.76691 0.31321 0.37781 ++ {0.0} {} {49.N} 120.95652 0.40460 0.46348 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 19.4413 0 {} 0 0 0
125 {48.H} 7.69285 0.03973 0.05532 ++ {0.0} {} {48.N} 105.70100 0.31220 0.46423 ++ {0.0} {} {47.N} 119.42023 0.26710 0.41248 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 30.0788 0 {} 0 0 0
126 {121.H} 8.22248 0.04177 0.05389 ++ {0.0} {} {121.N} 104.61555 0.44357 0.63136 ++ {0.0} {} {122.N} 123.35577 0.31014 0.40768 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 23.5699 0 {} 0 0 0
127 {117.H} 7.36916 0.03568 0.02348 ++ {0.0} {} {117.N} 102.61419 0.50577 0.33916 ++ {0.0} {} {116.N} 120.41315 0.42232 0.28609 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 11.5874 0 {} 0 0 0
128 {117.H} 7.36889 0.03791 0.04505 ++ {0.0} {} {117.N} 102.63876 0.52424 0.64738 ++ {0.0} {} {118.N} 111.33602 0.34338 0.39246 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 19.2906 0 {} 0 0 0
129 {} 7.89524 0.02592 0.01001 ++ {0.0} {} {} 114.63754 0.41861 0.16166 ++ {0.0} {} {} 126.71654 0.46679 0.28920 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 6.1199 0 {} 0 0 0
130 {} 6.64335 0.04005 0.02724 ++ {0.0} {} {} 114.60355 0.42347 0.24873 ++ {0.0} {} {} 126.62770 0.27454 0.16126 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 6.9915 0 {} 0 0 0
131 {29.H} 8.37040 0.03678 0.04577 ++ {0.0} {} {29.N} 121.62534 0.28806 0.37553 ++ {0.0} {} {30.N} 114.51046 0.27052 0.34682 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 14.1833 0 {} 0 0 0
132 {156.H} 7.97646 0.02638 0.04179 ++ {0.0} {} {156.N} 121.87295 0.29051 0.41164 ++ {0.0} {} {157.N} 114.36156 0.36812 0.47832 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 16.9396 0 {} 0 0 0
133 {95.H} 8.40214 0.02358 0.04316 ++ {0.0} {} {95.N} 120.57664 0.32850 0.52581 ++ {0.0} {} {94.N} 108.93345 0.43992 0.69436 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 24.7307 0 {} 0 0 0
134 {49.H} 7.97999 0.03483 0.05880 ++ {0.0} {} {49.N} 121.10069 0.46333 0.71090 ++ {0.0} {} {48.N} 105.70255 0.38591 0.52237 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 21.6980 0 {} 0 0 0
135 {160.HE1} 9.91557 0.02977 0.01990 ++ {0.0} {} {160.NE1} 126.70371 0.31501 0.21053 ++ {0.0} {} {130.N} 104.73601 0.33711 0.23794 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 7.4167 0 {} 0 0 0
136 {127.H} 8.08347 0.04920 0.05441 ++ {0.0} {} {127.N} 116.77303 0.29922 0.33047 ++ {0.0} {} {129.N} 112.19267 0.46135 0.49497 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 4.5172 0 {} 0 0 0
137 {78.H} 8.08504 0.04809 0.05996 ++ {0.0} {} {78.N} 116.60963 0.43507 0.49316 ++ {0.0} {} {76.N} 121.55917 0.64051 0.68812 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 4.6692 0 {} 0 0 0
138 {111.H} 7.46541 0.03484 0.05108 ++ {0.0} {} {111.N} 116.79723 0.67612 1.02646 ++ {0.0} {} {112.N} 119.88182 0.37377 0.51257 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 7.5729 0 {} 0 0 0
139 {161.H} 8.11899 0.02963 0.04319 ++ {0.0} {} {161.N} 121.53345 0.38338 0.54088 ++ {0.0} {} {162.N} 115.97630 0.28171 0.85235 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 26.1919 0 {} 0 0 0
140 {161.H} 8.11479 0.04693 0.05854 ++ {0.0} {} {161.N} 121.61520 0.38121 0.50988 ++ {0.0} {} {160.N} 116.67857 0.19690 0.53142 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 22.8135 0 {} 0 0 0
141 {50.H} 8.92220 0.03480 0.02580 ++ {0.0} {} {50.N} 132.18672 0.31873 0.24481 ++ {0.0} {} {51.N} 117.30177 0.40036 0.31878 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 6.4137 0 {} 0 0 0
142 {} 10.85197 0.04083 0.04251 ++ {0.0} {} {} 131.04292 0.29683 0.31372 ++ {0.0} {} {} 110.10690 0.46240 0.48241 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 8.3780 0 {} 0 0 0
143 {123.H} 8.71108 0.02472 0.01504 ++ {0.0} {} {123.N} 129.41631 0.34203 0.20812 ++ {0.0} {} {124.N} 122.75518 0.42665 0.26599 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 5.6780 0 {} 0 0 0
144 {130.H} 8.26356 0.04247 0.03459 ++ {0.0} {} {130.N} 104.79830 0.34810 0.26047 ++ {0.0} {} {131.N} 124.64981 0.39974 0.31692 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 6.3122 0 {} 0 0 0
145 {130.H} 8.26442 0.03620 0.01100 ++ {0.0} {} {130.N} 104.68404 0.32893 0.09114 ++ {0.0} {} {160.NE1} 126.75516 0.41438 0.12967 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 4.5859 0 {} 0 0 0
146 {127.H} 8.08504 0.03602 0.03461 ++ {0.0} {} {127.N} 116.62466 0.47261 0.44283 ++ {0.0} {} {127.NE2} 114.61102 0.52429 0.49855 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 7.4328 0 {} 0 0 0
147 {43.H} 7.33571 0.02170 0.01918 ++ {0.0} {} {43.N} 117.85890 0.26715 0.23609 ++ {0.0} {} {45.N} 124.01960 0.65239 0.59159 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 7.0783 0 {} 0 0 0
148 {141.H} 8.55619 0.02606 0.04699 ++ {0.0} {} {141.N} 119.32390 0.31025 0.46900 ++ {0.0} {} {140.N} 124.79335 0.37702 0.54292 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 16.1805 0 {} 0 0 0
149 {37.H} 8.18190 0.04284 0.04183 ++ {0.0} {} {37.N} 108.12169 0.43347 0.42017 ++ {0.0} {} {36.N} 122.52095 0.49247 0.47859 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 7.6660 0 {} 0 0 0
150 {} 9.91585 0.03296 0.01981 ++ {0.0} {} {} 126.64765 0.32943 0.20286 ++ {0.0} {} {} 116.63043 0.64470 0.44833 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 5.7080 0 {} 0 0 0
151 {165.H} 7.98647 0.03184 0.02753 ++ {0.0} {} {165.N} 127.33301 0.32353 0.28138 ++ {0.0} {} {163.N} 118.30315 0.09281 0.17758 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 6.9904 0 {} 0 0 0
152 {120.H} 7.92168 0.04125 0.02901 ++ {0.0} {} {120.N} 116.14268 0.50059 0.31197 ++ {0.0} {} {119.N} 107.77041 0.34428 0.22285 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 5.7388 0 {} 0 0 0
153 {} 9.91196 0.03719 0.05098 ++ {0.0} {} {} 126.74521 0.28285 0.40136 ++ {0.0} {} {} 124.65968 0.36900 0.51401 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 13.5988 0 {} 0 0 0
154 {74.H} 9.62865 0.04333 0.03616 ++ {0.0} {} {74.N} 127.55768 0.55984 0.45781 ++ {0.0} {} {75.N} 123.40233 0.37726 0.31389 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 6.6909 0 {} 0 0 0
155 {136.H} 8.92364 0.03319 0.05024 ++ {0.0} {} {136.N} 125.08688 0.36306 0.53435 ++ {0.0} {} {137.N} 122.12124 0.29334 0.39387 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 14.9583 0 {} 0 0 0
156 {46.H} 8.56701 0.04115 0.03812 ++ {0.0} {} {46.N} 119.19289 0.31872 0.29171 ++ {0.0} {} {44.N} 123.07999 0.34915 0.33130 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 5.8270 0 {} 0 0 0
157 {85.H} 8.38914 0.00953 0.01362 ++ {0.0} {} {85.N} 119.46276 0.17499 0.24998 ++ {0.0} {} {84.N} 124.15955 0.16412 0.17728 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 4.7622 0 {} 0 0 0
158 {113.H} 8.20934 0.04659 0.06656 ++ {0.0} {} {113.N} 122.33923 0.57122 0.74323 ++ {0.0} {} {112.N} 120.17303 0.47331 0.58350 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 9.5977 0 {} 0 0 0
159 {132.H} 8.58151 0.03089 0.04256 ++ {0.0} {} {132.N} 122.94528 0.35447 0.47265 ++ {0.0} {} {131.N} 124.58603 0.48860 0.59514 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 7.5858 0 {} 0 0 0
160 {132.H} 8.57855 0.04348 0.05147 ++ {0.0} {} {132.N} 123.00494 0.28437 0.34856 ++ {0.0} {} {133.N} 121.48221 0.42923 0.49670 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 6.5309 0 {} 0 0 0
161 {38.H} 8.57620 0.05410 0.04300 ++ {0.0} {} {38.N} 122.90119 0.42346 0.31645 ++ {0.0} {} {40.N} 119.73490 0.52490 0.42487 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 4.0366 0 {} 0 0 0
162 {38.H} 8.58446 0.02968 0.01281 ++ {0.0} {} {38.N} 122.71502 0.33003 0.14244 ++ {0.0} {} {39.N} 116.21140 0.48922 0.29496 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 3.2241 0 {} 0 0 0
163 {148.H} 7.41989 0.04190 0.04272 ++ {0.0} {} {148.N} 121.54061 0.34090 0.35182 ++ {0.0} {} {150.N} 113.74426 0.38145 0.39260 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 4.1793 0 {} 0 0 0
164 {148.H} 7.41758 0.05931 0.03728 ++ {0.0} {} {148.N} 121.52197 0.45226 0.19499 ++ {0.0} {} {146.N} 108.74935 0.36885 0.17119 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 2.5786 0 {} 0 0 0
165 {58.H} 8.33617 0.05574 0.02584 ++ {0.0} {} {58.N} 114.39523 0.70130 0.41128 ++ {0.0} {} {56.N} 120.98558 0.46884 0.28895 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 2.6693 0 {} 0 0 0
166 {133.H} 8.93243 0.03377 0.04240 ++ {0.0} {} {133.N} 121.38963 0.50013 0.74840 ++ {0.0} {} {132.N} 123.03647 0.38560 0.47413 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 5.9721 0 {} 0 0 0
167 {133.H} 8.93015 0.04111 0.04961 ++ {0.0} {} {133.N} 121.45530 0.31856 0.38158 ++ {0.0} {} {134.N} 117.08295 0.43828 0.50151 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 5.0432 0 {} 0 0 0
168 {} 7.76591 0.03123 0.02788 ++ {0.0} {} {} 119.71017 0.22665 0.20274 ++ {0.0} {} {} 114.53910 0.40541 0.37584 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 4.5742 0 {} 0 0 0
169 {154.H} 7.76271 0.02763 0.01826 ++ {0.0} {} {154.N} 119.63843 0.55243 0.36489 ++ {0.0} {} {156.N} 122.15313 0.39009 0.28758 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 3.7758 0 {} 0 0 0
170 {138.H} 8.15688 0.03412 0.03144 ++ {0.0} {} {138.N} 117.43953 0.55862 0.51073 ++ {0.0} {} {140.N} 124.94156 0.35351 0.33479 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 4.6542 0 {} 0 0 0
171 {77.H} 8.48917 0.05313 0.06074 ++ {0.0} {} {77.N} 119.60759 0.46941 0.55413 ++ {0.0} {} {76.N} 121.62455 0.61735 0.72016 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 6.6201 0 {} 0 0 0
172 {77.H} 8.48749 0.02923 0.01245 ++ {0.0} {} {77.N} 119.54966 0.72604 0.35797 ++ {0.0} {} {75.N} 123.21520 0.49534 0.29046 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 5.0196 0 {} 0 0 0
173 {52.H} 7.70694 0.04314 0.04864 ++ {0.0} {} {52.N} 115.33344 0.46460 0.53786 ++ {0.0} {} {51.N} 117.39160 0.48030 0.54814 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 7.5043 0 {} 0 0 0
174 {52.H} 7.70868 0.04005 0.03182 ++ {0.0} {} {52.N} 115.31757 0.51042 0.39897 ++ {0.0} {} {53.N} 120.31185 0.42265 0.35697 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 5.1881 0 {} 0 0 0
175 {86.H} 7.81572 0.03966 0.01911 ++ {0.0} {} {86.N} 118.93616 0.18922 0.09177 ++ {0.0} {} {84.N} 124.08496 0.78901 0.43146 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 4.1722 0 {} 0 0 0
176 {86.H} 7.78552 0.04575 0.05748 ++ {0.0} {} {86.N} 118.62635 0.22060 0.33694 ++ {0.0} {} {85.N} 119.71548 0.34538 0.43912 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 13.3739 0 {} 0 0 0
177 {155.H} 7.86090 0.04087 0.05457 ++ {0.0} {} {155.N} 120.74985 0.28590 0.50450 ++ {0.0} {} {154.N} 119.90736 0.15825 0.27702 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 10.0977 0 {} 0 0 0
178 {107.H} 7.09357 0.04658 0.04163 ++ {0.0} {} {107.N} 120.27382 0.38824 0.33167 ++ {0.0} {} {109.N} 117.97485 0.48111 0.43179 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 5.5171 0 {} 0 0 0
179 {70.H} 7.59380 0.04420 0.04408 ++ {0.0} {} {70.N} 119.68793 0.41807 0.41651 ++ {0.0} {} {71.N} 115.28963 0.47224 0.47083 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 6.2975 0 {} 0 0 0
180 {40.H} 7.55419 0.04251 0.08507 ++ {0.0} {} {40.N} 119.83687 0.34823 0.72397 ++ {0.0} {} {39.N} 116.17909 0.37760 0.68473 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 21.8398 0 {} 0 0 0
181 {70.H} 7.59003 0.03334 0.08621 ++ {0.0} {} {70.N} 119.70093 0.31459 0.71635 ++ {0.0} {} {69.N} 113.98700 0.32902 0.60600 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 32.3123 0 {} 0 0 0
182 {129.H} 8.55303 0.02780 0.01981 ++ {0.0} {} {129.N} 112.19374 0.45706 0.32563 ++ {0.0} {} {130.N} 104.80830 0.28661 0.20675 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 7.6706 0 {} 0 0 0
183 {105.H} 7.18325 0.03764 0.02984 ++ {0.0} {} {105.N} 110.06986 0.35952 0.28761 ++ {0.0} {} {104.N} 122.99313 0.38581 0.32362 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 5.2673 0 {} 0 0 0
184 {125.H} 8.83230 0.02926 0.04618 ++ {0.0} {} {125.N} 120.35403 0.37542 0.46131 ++ {0.0} {} {124.N} 122.79676 0.34685 0.40690 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 6.5569 0 {} 0 0 0
185 {150.H} 7.76396 0.03770 0.04655 ++ {0.0} {} {150.N} 113.76321 0.23662 0.31083 ++ {0.0} {} {148.N} 121.33627 0.41820 0.49683 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 7.3675 0 {} 0 0 0
186 {150.H} 7.76125 0.04029 0.05050 ++ {0.0} {} {150.N} 113.68814 0.44932 0.59072 ++ {0.0} {} {150.ND2} 112.05956 0.58979 0.69789 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 7.1676 0 {} 0 0 0
187 {104.H} 8.96627 0.03492 0.03338 ++ {0.0} {} {104.N} 122.92124 0.55190 0.53452 ++ {0.0} {} {105.N} 110.11250 0.49989 0.48888 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 3.1371 0 {} 0 0 0
188 {81.H} 9.12401 0.04422 0.06454 ++ {0.0} {} {81.N} 121.35435 0.51613 0.72862 ++ {0.0} {} {80.N} 122.95518 0.52670 0.70547 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 6.4258 0 {} 0 0 0
189 {79.H} 7.66560 0.04767 0.05100 ++ {0.0} {} {79.N} 116.15826 0.46607 0.51351 ++ {0.0} {} {81.N} 121.39288 0.38890 0.41680 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 3.6031 0 {} 0 0 0
190 {79.H} 7.66464 0.02941 0.02119 ++ {0.0} {} {79.N} 116.12714 0.29234 0.21250 ++ {0.0} {} {77.N} 119.46628 0.50303 0.41422 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 2.5420 0 {} 0 0 0
191 {128.H} 7.65469 0.04009 0.03894 ++ {0.0} {} {128.N} 119.89289 0.32368 0.32059 ++ {0.0} {} {130.N} 104.81390 0.62039 0.61251 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 3.2058 0 {} 0 0 0
192 {128.H} 7.65953 0.05869 0.14231 ++ {0.0} {} {128.N} 119.95197 0.32840 0.77724 ++ {0.0} {} {127.N} 116.60732 0.35022 0.70913 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 22.8419 0 {} 0 0 0
193 {82.H} 8.64971 0.03225 0.02722 ++ {0.0} {} {82.N} 116.05611 0.32570 0.27740 ++ {0.0} {} {82.ND2} 114.37125 0.44769 0.39384 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 6.8807 0 {} 0 0 0
194 {62.H} 8.63057 0.03573 0.01498 ++ {0.0} {} {62.N} 111.18658 0.45291 0.18450 ++ {0.0} {} {63.N} 112.94755 0.54883 0.31282 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 4.9610 0 {} 0 0 0
195 {62.H} 8.63081 0.04236 0.04221 ++ {0.0} {} {62.N} 111.14747 0.60339 0.60093 ++ {0.0} {} {61.N} 115.92403 0.35690 0.35599 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 4.0322 0 {} 0 0 0
196 {62.H} 8.63579 0.02215 0.01645 ++ {0.0} {} {62.N} 111.28972 0.43743 0.32479 ++ {0.0} {} {64.N} 121.12502 0.40014 0.30561 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 3.2170 0 {} 0 0 0
197 {51.H} 8.60449 0.02632 0.01559 ++ {0.0} {} {51.N} 117.43411 0.36516 0.21632 ++ {0.0} {} {51.NE2} 111.92066 0.58785 0.37808 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 2.8740 0 {} 0 0 0
198 {111.H} 7.46242 0.02909 0.01275 ++ {0.0} {} {111.N} 116.64796 0.59623 0.25686 ++ {0.0} {} {113.N} 122.42075 0.44618 0.24962 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 2.5907 0 {} 0 0 0
199 {} 7.46258 0.03602 0.03197 ++ {0.0} {} {} 116.63947 0.38327 0.33283 ++ {0.0} {} {} 118.87331 0.36008 0.31783 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 3.5750 0 {} 0 0 0
200 {157.H} 7.18897 0.03761 0.03125 ++ {0.0} {} {157.N} 114.44009 0.35833 0.29841 ++ {0.0} {} {159.N} 123.52796 0.44177 0.38329 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 3.4659 0 {} 0 0 0
201 {118.H} 8.68774 0.04109 0.06267 ++ {0.0} {} {118.N} 111.39584 0.39002 0.67094 ++ {0.0} {} {119.N} 107.76841 0.35560 0.58941 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 7.6026 0 {} 0 0 0
202 {118.H} 8.68434 0.03765 0.06008 ++ {0.0} {} {118.N} 111.40531 0.34224 0.52230 ++ {0.0} {} {116.N} 120.33749 0.35403 0.48188 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 6.8292 0 {} 0 0 0
203 {} 8.68303 0.03327 0.02330 ++ {0.0} {} {} 111.53841 0.43540 0.31261 ++ {0.0} {} {} 117.44065 0.51825 0.42121 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 2.5244 0 {} 0 0 0
204 {112.H} 7.67990 0.03982 0.03806 ++ {0.0} {} {112.N} 119.95086 0.37243 0.34749 ++ {0.0} {} {110.N} 117.85558 0.89705 0.85165 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 3.7914 0 {} 0 0 0
205 {112.H} 7.68525 0.02984 0.05093 ++ {0.0} {} {112.N} 119.91602 0.32965 0.42925 ++ {0.0} {} {113.N} 122.42529 0.60713 0.76387 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 5.7968 0 {} 0 0 0
206 {55.H} 7.64282 0.03542 0.03847 ++ {0.0} {} {55.N} 118.77518 0.31561 0.34041 ++ {0.0} {} {54.N} 117.69556 0.54572 0.57863 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 5.4879 0 {} 0 0 0
207 {55.H} 7.64966 0.04547 0.04852 ++ {0.0} {} {55.N} 118.73235 0.40482 0.44370 ++ {0.0} {} {56.N} 121.05163 0.45373 0.48834 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 5.5940 0 {} 0 0 0
208 {35.H} 7.96766 0.03017 0.03905 ++ {0.0} {} {35.N} 113.93395 0.23162 0.28894 ++ {0.0} {} {34.N} 121.34877 0.48278 0.55750 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 4.3005 0 {} 0 0 0
209 {35.H} 7.97879 0.04029 0.05502 ++ {0.0} {} {35.N} 114.03004 0.64199 0.86949 ++ {0.0} {} {36.N} 122.43591 0.38565 0.51608 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 5.8433 0 {} 0 0 0
210 {} 7.44683 0.02611 0.02278 ++ {0.0} {} {} 118.86305 0.23095 0.20149 ++ {0.0} {} {} 132.26263 0.48609 0.43547 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 4.4847 0 {Violated} 0 0 0
211 {9.H} 8.33780 0.03190 0.03239 ++ {0.0} {} {9.N} 111.71432 0.32220 0.32555 ++ {0.0} {} {10.N} 121.64397 0.48977 0.49418 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 5.1098 0 {} 0 0 0
212 {130.H} 8.26423 0.05382 0.07026 ++ {0.0} {} {130.N} 104.81216 0.35405 0.46032 ++ {0.0} {} {129.N} 112.15952 0.31720 0.42797 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 7.2254 0 {} 0 0 0
213 {121.H} 8.22881 0.04285 0.07139 ++ {0.0} {} {121.N} 104.62134 0.37920 0.76704 ++ {0.0} {} {120.N} 116.22726 0.33281 0.51182 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 14.0153 0 {} 0 0 0
214 {33.H} 8.31996 0.02752 0.01935 ++ {0.0} {} {33.N} 118.92410 0.85908 0.75126 ++ {0.0} {} {32.N} 121.33020 0.64311 0.51740 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 3.9079 0 {} 0 0 0
215 {} 8.04735 0.03368 0.03041 ++ {0.0} {} {} 109.34764 0.23308 0.19520 ++ {0.0} {} {} 112.68551 0.50260 0.45479 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 4.3498 0 {} 0 0 0
216 {98.H} 8.05622 0.03185 0.02097 ++ {0.0} {} {98.N} 109.29916 0.22476 0.15031 ++ {0.0} {} {96.N} 120.62714 0.32922 0.22982 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 3.7985 0 {} 0 0 0
217 {} 8.08468 0.03949 0.06388 ++ {0.0} {} {} 119.35517 0.28392 0.42029 ++ {0.0} {} {} 121.41348 0.44036 0.64655 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 23.7549 0 {} 0 0 0
218 {} 8.82323 0.03576 0.03155 ++ {0.0} {} {} 120.55952 0.24095 0.20651 ++ {0.0} {} {} 111.33439 0.39676 0.36008 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 3.5395 0 {} 0 0 0
219 {} 8.39949 0.04868 0.04412 ++ {0.0} {} {} 113.05061 0.28053 0.23784 ++ {0.0} {} {} 110.16090 0.46747 0.41564 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 3.5111 0 {} 0 0 0
220 {63.H} 8.40230 0.03496 0.04591 ++ {0.0} {} {63.N} 113.07498 0.38384 0.50188 ++ {0.0} {} {62.N} 111.21194 0.48531 0.60145 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 5.8419 0 {} 0 0 0
221 {117.H} 7.37694 0.05312 0.03339 ++ {0.0} {} {117.N} 102.68346 0.24105 0.16951 ++ {0.0} {} {115.N} 117.65328 0.45845 0.35377 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 2.4957 0 {} 0 0 0
222 {131.H} 8.33283 0.04553 0.04631 ++ {0.0} {} {131.N} 124.79042 0.46596 0.47592 ++ {0.0} {} {132.N} 122.98951 0.57555 0.58470 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 6.4589 0 {} 0 0 0
223 {} 8.33019 0.05054 0.03705 ++ {0.0} {} {} 124.61823 0.67007 0.44902 ++ {0.0} {} {} 114.65085 0.38673 0.27800 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 4.6324 0 {} 0 0 0
224 {124.H} 8.50420 0.02327 0.03325 ++ {0.0} {} {124.N} 122.55827 0.29961 0.44494 ++ {0.0} {} {125.N} 120.44161 0.43175 0.54403 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 11.4493 0 {} 0 0 0
225 {121.H} 8.22605 0.03430 0.03230 ++ {0.0} {} {121.N} 104.67190 0.27387 0.26078 ++ {0.0} {} {119.N} 107.85713 0.47128 0.45321 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 4.8260 0 {} 0 0 0
226 {65.H} 8.94921 0.05045 0.06907 ++ {0.0} {} {65.N} 117.27551 0.28937 0.33996 ++ {0.0} {} {64.N} 121.20378 0.54303 0.61597 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 3.1376 0 {} 0 0 0
227 {65.H} 8.94921 0.03726 0.03224 ++ {0.0} {} {65.N} 117.13797 0.58260 0.51369 ++ {0.0} {} {65.ND2} 114.26374 0.41039 0.36713 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 2.2430 0 {} 0 0 0
228 {39.H} 8.49110 0.04892 0.03505 ++ {0.0} {} {39.N} 116.33425 0.33630 0.24033 ++ {0.0} {} {41.N} 121.79502 0.41499 0.34415 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 3.9340 0 {} 0 0 0
229 {39.H} 8.48078 0.03442 0.03361 ++ {0.0} {} {39.N} 116.29334 0.30806 0.29935 ++ {0.0} {} {38.N} 122.82226 0.37652 0.36956 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 4.9178 0 {} 0 0 0
230 {144.H} 7.97124 0.02379 0.02070 ++ {0.0} {} {144.N} 112.86015 0.36804 0.32029 ++ {0.0} {} {142.N} 122.13150 0.59416 0.52636 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 4.4760 0 {} 0 0 0
231 {50.H} 8.91532 0.03653 0.01389 ++ {0.0} {} {50.N} 132.28896 0.55352 0.20134 ++ {0.0} {} {49.N} 121.09747 0.45859 0.22363 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 3.0887 0 {} 0 0 0
232 {136.H} 8.91984 0.03722 0.01921 ++ {0.0} {} {136.N} 125.06571 0.45281 0.23891 ++ {0.0} {} {134.N} 117.28819 1.11265 0.47905 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 3.4344 0 {} 0 0 0
233 {31.H} 8.37484 0.03386 0.02928 ++ {0.0} {} {31.N} 122.59898 0.34928 0.29537 ++ {0.0} {} {30.N} 114.59592 0.37683 0.33398 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 13.3686 0 {} 0 0 0
234 {} 9.91740 0.03282 0.03397 ++ {0.0} {} {} 126.62112 0.32434 0.33307 ++ {0.0} {} {} 123.10278 0.61271 0.62569 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 5.1967 0 {} 0 0 0
235 {140.H} 9.05343 0.03947 0.02935 ++ {0.0} {} {140.N} 124.83083 0.48768 0.33600 ++ {0.0} {} {138.N} 117.61411 0.43267 0.34406 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 3.0857 0 {} 0 0 0
236 {130.H} 8.27304 0.02312 0.02133 ++ {0.0} {} {130.N} 104.80713 0.29118 0.26856 ++ {0.0} {} {128.N} 120.05377 0.54131 0.48200 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 3.0030 0 {} 0 0 0
237 {} 8.25296 0.05384 0.06215 ++ {0.0} {} {} 104.86789 0.34821 0.36083 ++ {0.0} {} {} 121.67319 0.45951 0.47244 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 3.3580 0 {} 0 0 0
238 {135.H} 7.91849 0.02420 0.03457 ++ {0.0} {} {135.N} 121.39110 0.53673 0.44988 ++ {0.0} {} {134.N} 117.36593 0.77550 0.68229 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 4.1221 0 {} 0 0 0
239 {135.H} 7.92208 0.05555 0.06053 ++ {0.0} {} {135.N} 121.36400 0.60092 0.68993 ++ {0.0} {} {135.NE2} 110.86182 0.31203 0.34669 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 5.8746 0 {} 0 0 0
240 {42.H} 8.14724 0.00911 0.02285 ++ {0.0} {} {42.N} 119.56864 0.27992 0.44353 ++ {0.0} {} {41.N} 121.96918 0.26999 0.55207 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 15.2120 0 {} 0 0 0
241 {60.H} 8.33342 0.07061 0.07176 ++ {0.0} {} {60.N} 116.83988 0.61508 0.62115 ++ {0.0} {} {61.N} 116.16508 0.16317 0.22842 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 4.1200 0 {} 0 0 0
242 {120.H} 7.93071 0.02791 0.02202 ++ {0.0} {} {120.N} 116.13895 0.47123 0.37178 ++ {0.0} {} {122.N} 123.45873 0.37152 0.31839 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 5.2194 0 {} 0 0 0
243 {162.H} 7.78431 0.03800 0.02710 ++ {0.0} {} {162.N} 115.88068 0.53437 0.40953 ++ {0.0} {} {162.NE2} 111.41566 0.50331 0.40787 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 6.3710 0 {} 0 0 0
244 {119.H} 8.72223 0.04153 0.04804 ++ {0.0} {} {119.N} 107.84775 0.40867 0.45023 ++ {0.0} {} {118.N} 111.42416 0.46192 0.50072 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 7.0365 0 {} 0 0 0
245 {119.H} 8.71849 0.03548 0.03109 ++ {0.0} {} {119.N} 107.83792 0.55264 0.48108 ++ {0.0} {} {120.N} 116.20346 0.33313 0.30514 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 5.6025 0 {} 0 0 0
246 {64.H} 7.98053 0.03628 0.03662 ++ {0.0} {} {64.N} 121.18629 0.33182 0.33538 ++ {0.0} {} {63.N} 112.94855 0.45963 0.46304 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 12.4797 0 {} 0 0 0
247 {} 8.18446 0.02146 0.01990 ++ {0.0} {} {} 108.10314 0.31994 0.29663 ++ {0.0} {} {} 119.74965 0.41991 0.39566 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 3.7706 0 {} 0 0 0
248 {} 8.18316 0.02932 0.02171 ++ {0.0} {} {} 108.12611 0.28917 0.21416 ++ {0.0} {} {} 116.21434 0.45158 0.36846 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 3.2122 0 {} 0 0 0
249 {129.H} 8.55808 0.03773 0.05215 ++ {0.0} {} {129.N} 112.15189 0.45842 0.64608 ++ {0.0} {} {127.N} 116.56956 0.44692 0.57700 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 4.8997 0 {} 0 0 0
250 {} 7.18196 0.01056 0.01859 ++ {0.0} {} {} 110.12527 0.55091 0.46691 ++ {0.0} {} {} 124.70213 0.48921 0.42235 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 2.6970 0 {} 0 0 0
251 {} 7.44795 0.01893 0.01541 ++ {0.0} {} {} 118.86633 0.21209 0.17258 ++ {0.0} {} {} 111.65750 0.44819 0.38628 ++ {0.0} {} {} 8.00 0.04083 0.00798 ++ {0.0} {} 0.0 4.2633 0 {} 0 0 0
;
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 2 . 13.95 ppm . . . 4.76 . . 30569 4
2 . . N 15 N 1 . 32 ppm . . . 115.6 . . 30569 4
3 . . N 15 N . . 32 ppm . . . 115.6 . . 30569 4
stop_
save_