REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2wqa_1_B DATA FIRST_RESID 1 DATA SEQUENCE GXXXXXXXKC PLMVKVLDAV RGSPAINVAV HVFRKAADDT WEPFASGKTS DATA SEQUENCE ESGELHGLTT EEEFVEGIYK VEIDTKSYWK ALGISPFHEH AEVVFTANDS DATA SEQUENCE GPRRYTIAAL LSPYSYSTTA VVTN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.911 174.900 0.018 0.000 0.946 1 G CA 0.000 45.111 45.100 0.019 0.000 0.502 10 C N 2.760 122.099 119.300 0.065 0.000 2.611 10 C HA 0.162 4.622 4.460 0.000 0.000 0.416 10 C C -0.962 174.053 174.990 0.040 0.000 1.366 10 C CA -1.081 57.958 59.018 0.035 0.000 1.761 10 C CB -0.405 27.334 27.740 -0.000 0.000 2.619 10 C HN 0.596 nan 8.230 nan 0.000 0.606 11 P HA 0.149 nan 4.420 nan 0.000 0.245 11 P C -0.133 177.255 177.300 0.145 0.000 1.206 11 P CA 0.521 63.724 63.100 0.171 0.000 0.781 11 P CB 0.022 31.956 31.700 0.390 0.000 0.994 12 L N -0.102 121.070 121.223 -0.084 0.000 2.457 12 L HA 0.497 4.837 4.340 0.000 0.000 0.266 12 L C -1.198 175.585 176.870 -0.144 0.000 0.979 12 L CA -0.904 53.861 54.840 -0.126 0.000 0.857 12 L CB 0.980 42.780 42.059 -0.431 0.000 1.213 12 L HN -0.236 nan 8.230 nan 0.000 0.418 13 M N 4.749 124.272 119.600 -0.127 0.000 2.383 13 M HA 0.664 5.144 4.480 0.000 0.000 0.325 13 M C -0.997 175.201 176.300 -0.170 0.000 1.092 13 M CA -0.820 54.338 55.300 -0.236 0.000 0.961 13 M CB 2.328 34.727 32.600 -0.335 0.000 1.672 13 M HN 0.262 nan 8.290 nan 0.000 0.438 14 V N 2.759 122.566 119.914 -0.178 0.000 2.409 14 V HA 0.467 4.588 4.120 0.000 0.000 0.291 14 V C -0.490 175.537 176.094 -0.111 0.000 1.020 14 V CA -0.797 61.433 62.300 -0.117 0.000 0.848 14 V CB 1.757 33.525 31.823 -0.091 0.000 0.990 14 V HN 0.747 nan 8.190 nan 0.000 0.430 15 K N 4.136 124.485 120.400 -0.084 0.000 2.274 15 K HA 0.795 5.115 4.320 0.000 0.000 0.262 15 K C -1.663 174.898 176.600 -0.066 0.000 0.961 15 K CA -0.441 55.809 56.287 -0.063 0.000 0.833 15 K CB 1.994 34.469 32.500 -0.041 0.000 1.102 15 K HN 0.487 nan 8.250 nan 0.000 0.436 16 V N 5.647 125.512 119.914 -0.083 0.000 2.656 16 V HA 0.496 4.616 4.120 0.000 0.000 0.307 16 V C -0.568 175.455 176.094 -0.118 0.000 1.051 16 V CA -0.913 61.319 62.300 -0.115 0.000 0.893 16 V CB 1.626 33.339 31.823 -0.183 0.000 0.999 16 V HN 0.730 nan 8.190 nan 0.000 0.426 17 L N 2.700 123.866 121.223 -0.095 0.000 2.341 17 L HA 0.641 4.981 4.340 0.000 0.000 0.267 17 L C -0.739 176.095 176.870 -0.061 0.000 1.009 17 L CA -0.610 54.193 54.840 -0.062 0.000 0.819 17 L CB 2.244 44.300 42.059 -0.005 0.000 1.323 17 L HN 0.559 nan 8.230 nan 0.000 0.425 18 D N 1.077 121.472 120.400 -0.008 0.000 2.373 18 D HA 0.334 4.975 4.640 0.000 0.000 0.227 18 D C 0.448 176.861 176.300 0.188 0.000 1.091 18 D CA -0.284 53.781 54.000 0.108 0.000 0.840 18 D CB 2.159 43.057 40.800 0.163 0.000 1.060 18 D HN 0.611 nan 8.370 nan 0.000 0.502 19 A N 3.264 126.232 122.820 0.247 0.000 2.168 19 A HA 0.022 4.342 4.320 0.000 0.000 0.215 19 A C 1.742 179.442 177.584 0.194 0.000 1.152 19 A CA 0.605 52.757 52.037 0.192 0.000 0.716 19 A CB 0.219 19.329 19.000 0.183 0.000 0.794 19 A HN 0.478 nan 8.150 nan 0.000 0.465 20 V N -1.148 118.937 119.914 0.284 0.000 2.521 20 V HA -0.002 4.118 4.120 0.000 0.000 0.239 20 V C 2.384 178.594 176.094 0.193 0.000 1.053 20 V CA 1.546 63.989 62.300 0.239 0.000 1.073 20 V CB -0.478 31.539 31.823 0.324 0.000 0.746 20 V HN 0.419 nan 8.190 nan 0.000 0.476 21 R N 0.300 120.935 120.500 0.225 0.000 2.210 21 R HA 0.293 4.633 4.340 0.000 0.000 0.203 21 R C 1.184 177.553 176.300 0.115 0.000 1.010 21 R CA 0.789 56.982 56.100 0.155 0.000 1.008 21 R CB 0.118 30.512 30.300 0.155 0.000 0.923 21 R HN 0.590 nan 8.270 nan 0.000 0.469 22 G N 0.817 109.689 108.800 0.121 0.000 2.452 22 G HA2 -0.217 3.743 3.960 0.000 0.000 0.275 22 G HA3 -0.217 3.743 3.960 0.000 0.000 0.275 22 G C -0.389 174.552 174.900 0.069 0.000 1.131 22 G CA 0.211 45.362 45.100 0.085 0.000 1.031 22 G HN 0.465 nan 8.290 nan 0.000 0.511 23 S N -1.380 114.362 115.700 0.070 0.000 2.636 23 S HA 0.848 5.318 4.470 0.000 0.000 0.266 23 S C -3.211 171.411 174.600 0.036 0.000 1.147 23 S CA -0.759 57.473 58.200 0.053 0.000 0.815 23 S CB 2.352 65.589 63.200 0.061 0.000 1.119 23 S HN 0.419 nan 8.310 nan 0.000 0.470 24 P HA 0.340 nan 4.420 nan 0.000 0.269 24 P C -0.557 176.727 177.300 -0.027 0.000 1.209 24 P CA 0.051 63.143 63.100 -0.013 0.000 0.776 24 P CB 0.098 31.794 31.700 -0.007 0.000 0.876 25 A N 4.389 127.120 122.820 -0.147 0.000 2.410 25 A HA 0.377 4.697 4.320 0.000 0.000 0.292 25 A C 0.765 178.272 177.584 -0.129 0.000 1.232 25 A CA -0.575 51.272 52.037 -0.317 0.000 0.893 25 A CB -1.191 17.326 19.000 -0.805 0.000 1.131 25 A HN 0.604 nan 8.150 nan 0.000 0.530 26 I N -0.348 120.253 120.570 0.052 0.000 2.532 26 I HA 0.453 4.624 4.170 0.000 0.000 0.292 26 I C 0.470 176.625 176.117 0.063 0.000 1.014 26 I CA -0.436 60.889 61.300 0.042 0.000 1.340 26 I CB 0.555 38.584 38.000 0.048 0.000 1.422 26 I HN 0.763 nan 8.210 nan 0.000 0.528 27 N N 1.462 120.173 118.700 0.019 0.000 2.713 27 N HA -0.152 4.588 4.740 0.000 0.000 0.251 27 N C -0.572 174.942 175.510 0.006 0.000 1.117 27 N CA 0.941 54.001 53.050 0.016 0.000 0.770 27 N CB -0.973 37.530 38.487 0.026 0.000 1.137 27 N HN 0.498 nan 8.380 nan 0.000 0.566 28 V N 0.629 120.517 119.914 -0.042 0.000 2.485 28 V HA 0.368 4.489 4.120 0.000 0.000 0.287 28 V C 1.042 177.079 176.094 -0.095 0.000 1.022 28 V CA 0.054 62.294 62.300 -0.101 0.000 1.067 28 V CB 0.883 32.563 31.823 -0.238 0.000 0.967 28 V HN 0.314 nan 8.190 nan 0.000 0.479 29 A N 5.781 128.540 122.820 -0.101 0.000 2.409 29 A HA 0.579 4.899 4.320 0.000 0.000 0.267 29 A C -0.270 177.190 177.584 -0.207 0.000 1.127 29 A CA -0.219 51.739 52.037 -0.132 0.000 0.795 29 A CB 0.341 19.244 19.000 -0.161 0.000 1.061 29 A HN 0.697 nan 8.150 nan 0.000 0.502 30 V N 4.575 124.411 119.914 -0.129 0.000 2.448 30 V HA 0.345 4.465 4.120 0.000 0.000 0.295 30 V C -0.387 175.729 176.094 0.038 0.000 1.025 30 V CA -0.390 61.849 62.300 -0.102 0.000 0.859 30 V CB 1.296 33.079 31.823 -0.067 0.000 0.988 30 V HN 0.988 nan 8.190 nan 0.000 0.431 31 H N 2.702 121.700 119.070 -0.121 0.000 2.547 31 H HA 0.619 5.175 4.556 0.000 0.000 0.342 31 H C -0.964 174.115 175.328 -0.415 0.000 1.048 31 H CA -0.907 54.975 56.048 -0.276 0.000 1.204 31 H CB 2.260 31.876 29.762 -0.244 0.000 1.493 31 H HN 0.447 nan 8.280 nan 0.000 0.511 32 V N 4.765 124.471 119.914 -0.348 0.000 2.427 32 V HA 0.300 4.420 4.120 0.000 0.000 0.286 32 V C -0.499 175.354 176.094 -0.402 0.000 1.034 32 V CA -0.523 61.650 62.300 -0.212 0.000 0.893 32 V CB 0.641 32.497 31.823 0.055 0.000 0.982 32 V HN 0.519 nan 8.190 nan 0.000 0.452 33 F N 3.320 123.388 119.950 0.197 0.000 2.561 33 F HA 0.816 5.344 4.527 0.000 0.000 0.321 33 F C 0.371 176.399 175.800 0.380 0.000 1.065 33 F CA -0.921 57.251 58.000 0.286 0.000 0.934 33 F CB 1.887 40.998 39.000 0.184 0.000 1.215 33 F HN 0.494 nan 8.300 nan 0.000 0.471 34 R N 0.547 121.351 120.500 0.507 0.000 2.888 34 R HA 0.663 5.003 4.340 0.000 0.000 0.266 34 R C -1.494 174.788 176.300 -0.030 0.000 1.020 34 R CA -1.226 54.928 56.100 0.091 0.000 0.963 34 R CB 2.060 32.180 30.300 -0.301 0.000 1.197 34 R HN 0.583 nan 8.270 nan 0.000 0.481 35 K N 0.692 120.856 120.400 -0.393 0.000 2.130 35 K HA 0.534 4.854 4.320 0.000 0.000 0.268 35 K C -0.918 175.456 176.600 -0.378 0.000 0.983 35 K CA -0.499 55.435 56.287 -0.589 0.000 0.893 35 K CB 1.774 33.786 32.500 -0.813 0.000 1.066 35 K HN 0.717 nan 8.250 nan 0.000 0.450 36 A N 2.306 124.928 122.820 -0.330 0.000 2.269 36 A HA 0.590 4.910 4.320 0.000 0.000 0.327 36 A C 0.930 178.397 177.584 -0.196 0.000 1.112 36 A CA 0.073 51.988 52.037 -0.204 0.000 0.865 36 A CB 0.903 19.821 19.000 -0.137 0.000 1.227 36 A HN 0.902 nan 8.150 nan 0.000 0.498 37 A N 0.379 123.117 122.820 -0.135 0.000 1.903 37 A HA -0.243 4.077 4.320 0.000 0.000 0.219 37 A C 1.479 178.992 177.584 -0.119 0.000 1.191 37 A CA 2.485 54.453 52.037 -0.114 0.000 0.638 37 A CB -0.759 18.193 19.000 -0.079 0.000 0.823 37 A HN 0.893 nan 8.150 nan 0.000 0.451 38 D N -2.356 117.975 120.400 -0.115 0.000 2.333 38 D HA 0.031 4.671 4.640 0.000 0.000 0.208 38 D C -0.587 175.634 176.300 -0.133 0.000 0.984 38 D CA 0.880 54.818 54.000 -0.103 0.000 0.873 38 D CB -0.217 40.538 40.800 -0.075 0.000 0.935 38 D HN 0.379 nan 8.370 nan 0.000 0.521 39 D N 0.043 120.322 120.400 -0.201 0.000 2.909 39 D HA -0.090 4.550 4.640 0.000 0.000 0.215 39 D C -0.287 175.818 176.300 -0.325 0.000 1.045 39 D CA 0.872 54.702 54.000 -0.284 0.000 0.797 39 D CB -1.882 38.798 40.800 -0.200 0.000 1.048 39 D HN 0.476 nan 8.370 nan 0.000 0.443 40 T N -3.654 110.695 114.554 -0.341 0.000 2.807 40 T HA 0.770 5.120 4.350 0.000 0.000 0.277 40 T C -0.500 173.951 174.700 -0.415 0.000 1.006 40 T CA -0.910 61.022 62.100 -0.280 0.000 1.006 40 T CB 1.644 70.475 68.868 -0.063 0.000 1.274 40 T HN 0.090 nan 8.240 nan 0.000 0.569 41 W N 0.819 122.102 121.300 -0.028 0.000 2.532 41 W HA 0.525 5.185 4.660 -0.000 0.000 0.321 41 W C -0.105 176.500 176.519 0.143 0.000 1.037 41 W CA -0.732 56.632 57.345 0.032 0.000 1.220 41 W CB 1.101 30.527 29.460 -0.057 0.000 1.361 41 W HN 0.481 nan 8.180 nan 0.000 0.468 42 E N 4.316 124.734 120.200 0.362 0.000 2.289 42 E HA 0.129 4.480 4.350 0.000 0.000 0.278 42 E C -2.087 174.766 176.600 0.421 0.000 1.032 42 E CA -1.900 54.684 56.400 0.307 0.000 0.854 42 E CB 0.677 30.518 29.700 0.234 0.000 1.046 42 E HN 0.054 nan 8.360 nan 0.000 0.409 43 P HA -0.048 nan 4.420 nan 0.000 0.263 43 P C 0.077 177.420 177.300 0.073 0.000 1.276 43 P CA 0.294 63.461 63.100 0.110 0.000 0.986 43 P CB -0.231 31.495 31.700 0.044 0.000 1.105 44 F N 4.304 124.216 119.950 -0.062 0.000 2.188 44 F HA 0.324 4.851 4.527 0.000 0.000 0.289 44 F C 0.687 176.439 175.800 -0.079 0.000 1.082 44 F CA 0.792 58.791 58.000 -0.001 0.000 1.282 44 F CB 0.260 39.340 39.000 0.132 0.000 1.060 44 F HN 0.311 nan 8.300 nan 0.000 0.493 45 A N -0.720 122.045 122.820 -0.092 0.000 2.530 45 A HA 0.712 5.033 4.320 0.000 0.000 0.288 45 A C -1.069 176.393 177.584 -0.205 0.000 1.172 45 A CA -0.277 51.627 52.037 -0.221 0.000 0.733 45 A CB 1.222 20.131 19.000 -0.152 0.000 1.320 45 A HN 0.128 nan 8.150 nan 0.000 0.419 46 S N -1.823 113.776 115.700 -0.168 0.000 2.535 46 S HA 0.786 5.256 4.470 0.000 0.000 0.272 46 S C -0.349 174.217 174.600 -0.057 0.000 1.149 46 S CA 0.330 58.450 58.200 -0.133 0.000 0.888 46 S CB 1.575 64.645 63.200 -0.217 0.000 1.110 46 S HN 2.416 nan 8.310 nan 0.000 0.463 47 G N 2.551 111.361 108.800 0.016 0.000 2.341 47 G HA2 0.527 4.487 3.960 0.000 0.000 0.299 47 G HA3 0.527 4.487 3.960 0.000 0.000 0.299 47 G C -2.405 172.507 174.900 0.019 0.000 1.274 47 G CA -0.738 44.364 45.100 0.003 0.000 0.853 47 G HN 0.662 nan 8.290 nan 0.000 0.493 48 K N 0.313 120.711 120.400 -0.004 0.000 2.523 48 K HA 0.533 4.853 4.320 0.000 0.000 0.257 48 K C -0.454 176.132 176.600 -0.022 0.000 0.932 48 K CA -0.773 55.505 56.287 -0.015 0.000 0.812 48 K CB 2.221 34.718 32.500 -0.005 0.000 1.326 48 K HN 0.864 nan 8.250 nan 0.000 0.433 49 T N -0.623 113.907 114.554 -0.040 0.000 2.928 49 T HA 0.054 4.404 4.350 0.000 0.000 0.305 49 T C 0.845 175.535 174.700 -0.015 0.000 1.035 49 T CA -0.480 61.597 62.100 -0.038 0.000 1.145 49 T CB 0.617 69.442 68.868 -0.072 0.000 0.963 49 T HN 0.599 nan 8.240 nan 0.000 0.545 50 S N 1.532 117.234 115.700 0.002 0.000 2.632 50 S HA 0.167 4.637 4.470 0.000 0.000 0.267 50 S C 1.321 175.924 174.600 0.006 0.000 1.193 50 S CA -0.402 57.803 58.200 0.009 0.000 1.003 50 S CB 0.519 63.733 63.200 0.023 0.000 1.073 50 S HN 0.907 nan 8.310 nan 0.000 0.553 51 E N 0.256 120.460 120.200 0.007 0.000 2.273 51 E HA -0.182 4.169 4.350 0.000 0.000 0.198 51 E C 1.252 177.857 176.600 0.008 0.000 1.002 51 E CA 1.579 57.984 56.400 0.007 0.000 0.828 51 E CB -0.296 29.407 29.700 0.004 0.000 0.747 51 E HN 0.732 nan 8.360 nan 0.000 0.491 52 S N -1.851 113.855 115.700 0.010 0.000 2.559 52 S HA 0.361 4.832 4.470 0.000 0.000 0.226 52 S C 1.305 175.909 174.600 0.008 0.000 1.000 52 S CA 0.268 58.475 58.200 0.012 0.000 0.948 52 S CB 0.832 64.042 63.200 0.017 0.000 0.870 52 S HN 0.414 nan 8.310 nan 0.000 0.497 53 G N 0.908 109.707 108.800 -0.002 0.000 2.159 53 G HA2 -0.231 3.729 3.960 0.000 0.000 0.256 53 G HA3 -0.231 3.729 3.960 0.000 0.000 0.256 53 G C -0.312 174.572 174.900 -0.026 0.000 0.977 53 G CA 0.115 45.197 45.100 -0.031 0.000 0.652 53 G HN 0.604 nan 8.290 nan 0.000 0.531 54 E N -0.735 119.476 120.200 0.018 0.000 2.222 54 E HA 0.665 5.015 4.350 0.000 0.000 0.272 54 E C -0.168 176.449 176.600 0.027 0.000 0.982 54 E CA -0.797 55.618 56.400 0.025 0.000 0.842 54 E CB 1.935 31.719 29.700 0.140 0.000 1.144 54 E HN 0.137 nan 8.360 nan 0.000 0.397 55 L N 3.869 125.051 121.223 -0.069 0.000 2.387 55 L HA 0.259 4.599 4.340 0.000 0.000 0.259 55 L C -0.692 176.098 176.870 -0.132 0.000 1.050 55 L CA -0.361 54.443 54.840 -0.059 0.000 0.922 55 L CB 0.005 42.023 42.059 -0.070 0.000 1.280 55 L HN 0.533 nan 8.230 nan 0.000 0.449 56 H N 2.213 121.261 119.070 -0.037 0.000 2.505 56 H HA 0.226 4.783 4.556 0.000 0.000 0.351 56 H C 0.832 176.135 175.328 -0.042 0.000 1.151 56 H CA 0.484 56.511 56.048 -0.036 0.000 1.339 56 H CB 1.827 31.573 29.762 -0.027 0.000 1.483 56 H HN 0.748 nan 8.280 nan 0.000 0.558 57 G N 2.206 111.047 108.800 0.068 0.000 2.198 57 G HA2 -0.257 3.703 3.960 0.000 0.000 0.257 57 G HA3 -0.257 3.703 3.960 0.000 0.000 0.257 57 G C 0.965 175.840 174.900 -0.042 0.000 1.042 57 G CA 0.391 45.497 45.100 0.010 0.000 0.791 57 G HN 0.592 nan 8.290 nan 0.000 0.502 58 L N -1.242 119.937 121.223 -0.073 0.000 2.141 58 L HA 0.229 4.569 4.340 0.000 0.000 0.209 58 L C 1.609 178.395 176.870 -0.139 0.000 1.094 58 L CA 1.940 56.717 54.840 -0.105 0.000 0.763 58 L CB 0.164 42.155 42.059 -0.113 0.000 0.908 58 L HN 0.510 nan 8.230 nan 0.000 0.437 59 T N -2.275 112.205 114.554 -0.123 0.000 2.700 59 T HA 0.292 4.643 4.350 0.000 0.000 0.307 59 T C -1.092 173.583 174.700 -0.041 0.000 1.580 59 T CA -0.327 61.705 62.100 -0.114 0.000 0.992 59 T CB 1.414 70.246 68.868 -0.061 0.000 1.577 59 T HN 0.097 nan 8.240 nan 0.000 0.496 60 T N -0.191 114.377 114.554 0.024 0.000 2.918 60 T HA 0.527 4.877 4.350 0.000 0.000 0.286 60 T C 1.124 175.924 174.700 0.168 0.000 1.026 60 T CA -0.468 61.675 62.100 0.073 0.000 1.031 60 T CB 1.541 70.439 68.868 0.051 0.000 1.046 60 T HN 0.700 nan 8.240 nan 0.000 0.479 61 E N 0.853 121.154 120.200 0.167 0.000 2.136 61 E HA -0.267 4.083 4.350 0.000 0.000 0.202 61 E C 1.800 178.533 176.600 0.222 0.000 1.019 61 E CA 1.719 58.249 56.400 0.217 0.000 0.819 61 E CB -0.026 29.761 29.700 0.145 0.000 0.739 61 E HN 0.787 nan 8.360 nan 0.000 0.458 62 E N 0.561 120.860 120.200 0.165 0.000 2.046 62 E HA -0.167 4.183 4.350 0.000 0.000 0.190 62 E C 2.006 178.716 176.600 0.183 0.000 0.982 62 E CA 0.814 57.299 56.400 0.142 0.000 0.800 62 E CB 0.097 29.854 29.700 0.095 0.000 0.756 62 E HN 0.301 nan 8.360 nan 0.000 0.449 63 E N 0.026 120.352 120.200 0.210 0.000 2.153 63 E HA -0.154 4.196 4.350 0.000 0.000 0.194 63 E C 0.677 177.575 176.600 0.497 0.000 0.988 63 E CA 0.189 56.755 56.400 0.278 0.000 0.811 63 E CB -0.120 29.693 29.700 0.189 0.000 0.746 63 E HN 0.066 nan 8.360 nan 0.000 0.466 64 F N 2.753 122.878 119.950 0.292 0.000 2.626 64 F HA 0.009 4.536 4.527 0.000 0.000 0.368 64 F C 0.495 176.387 175.800 0.154 0.000 1.227 64 F CA -1.039 57.089 58.000 0.213 0.000 1.302 64 F CB -0.996 38.076 39.000 0.121 0.000 1.733 64 F HN -0.288 nan 8.300 nan 0.000 0.672 65 V N 0.650 120.714 119.914 0.249 0.000 3.489 65 V HA 0.248 4.368 4.120 0.000 0.000 0.297 65 V C 0.608 176.704 176.094 0.004 0.000 1.071 65 V CA -1.043 61.313 62.300 0.094 0.000 1.074 65 V CB 0.506 32.393 31.823 0.107 0.000 1.188 65 V HN 0.458 nan 8.190 nan 0.000 0.458 66 E N 0.037 120.216 120.200 -0.035 0.000 2.383 66 E HA 0.526 4.876 4.350 0.000 0.000 0.264 66 E C 0.049 176.559 176.600 -0.150 0.000 1.050 66 E CA 0.567 56.924 56.400 -0.073 0.000 0.896 66 E CB 0.752 30.416 29.700 -0.060 0.000 0.982 66 E HN 1.313 nan 8.360 nan 0.000 0.424 67 G N 2.403 111.073 108.800 -0.217 0.000 2.337 67 G HA2 0.141 4.102 3.960 0.000 0.000 0.298 67 G HA3 0.141 4.102 3.960 0.000 0.000 0.298 67 G C -1.421 173.192 174.900 -0.479 0.000 1.335 67 G CA -0.933 43.932 45.100 -0.391 0.000 0.875 67 G HN 0.467 nan 8.290 nan 0.000 0.579 68 I N 0.542 120.833 120.570 -0.466 0.000 2.441 68 I HA 0.492 4.663 4.170 0.000 0.000 0.287 68 I C -0.472 175.349 176.117 -0.494 0.000 1.049 68 I CA -0.085 60.999 61.300 -0.360 0.000 1.381 68 I CB 0.528 38.388 38.000 -0.233 0.000 1.409 68 I HN 0.422 nan 8.210 nan 0.000 0.523 69 Y N 4.459 124.570 120.300 -0.314 0.000 2.462 69 Y HA 0.531 5.081 4.550 0.000 0.000 0.346 69 Y C -0.067 175.698 175.900 -0.225 0.000 0.976 69 Y CA -0.965 56.940 58.100 -0.326 0.000 1.044 69 Y CB 1.954 39.959 38.460 -0.759 0.000 1.230 69 Y HN 0.387 nan 8.280 nan 0.000 0.455 70 K N 2.438 122.936 120.400 0.163 0.000 2.394 70 K HA 0.647 4.967 4.320 0.000 0.000 0.260 70 K C -1.869 174.803 176.600 0.121 0.000 0.967 70 K CA -0.550 55.719 56.287 -0.030 0.000 0.855 70 K CB 1.130 33.239 32.500 -0.653 0.000 1.101 70 K HN 0.505 nan 8.250 nan 0.000 0.433 71 V N 4.224 124.236 119.914 0.162 0.000 2.364 71 V HA 0.229 4.350 4.120 0.000 0.000 0.272 71 V C -0.249 175.870 176.094 0.042 0.000 1.036 71 V CA -0.538 61.840 62.300 0.130 0.000 0.880 71 V CB 1.118 33.039 31.823 0.162 0.000 0.991 71 V HN 0.789 nan 8.190 nan 0.000 0.460 72 E N 5.140 125.360 120.200 0.033 0.000 2.133 72 E HA 0.533 4.883 4.350 0.000 0.000 0.274 72 E C -1.149 175.390 176.600 -0.103 0.000 0.930 72 E CA -0.563 55.794 56.400 -0.072 0.000 0.770 72 E CB 1.246 30.917 29.700 -0.049 0.000 1.104 72 E HN 0.638 nan 8.360 nan 0.000 0.403 73 I N 3.702 124.192 120.570 -0.133 0.000 2.339 73 I HA 0.122 4.293 4.170 0.000 0.000 0.290 73 I C -0.161 175.883 176.117 -0.122 0.000 0.994 73 I CA -0.755 60.460 61.300 -0.142 0.000 1.191 73 I CB 1.367 39.275 38.000 -0.154 0.000 1.343 73 I HN 0.457 nan 8.210 nan 0.000 0.458 74 D N 5.286 125.601 120.400 -0.140 0.000 2.416 74 D HA 0.017 4.657 4.640 0.000 0.000 0.240 74 D C 1.302 177.555 176.300 -0.079 0.000 1.250 74 D CA 0.058 54.005 54.000 -0.087 0.000 0.967 74 D CB 0.870 41.594 40.800 -0.127 0.000 1.059 74 D HN 0.686 nan 8.370 nan 0.000 0.512 75 T N 0.661 115.189 114.554 -0.042 0.000 2.976 75 T HA -0.047 4.303 4.350 0.000 0.000 0.257 75 T C 1.795 176.536 174.700 0.069 0.000 1.051 75 T CA 0.341 62.418 62.100 -0.039 0.000 1.141 75 T CB 0.132 69.023 68.868 0.039 0.000 0.881 75 T HN 0.213 nan 8.240 nan 0.000 0.461 76 K N 1.239 121.700 120.400 0.100 0.000 2.020 76 K HA -0.146 4.174 4.320 0.000 0.000 0.212 76 K C 2.640 179.304 176.600 0.106 0.000 1.050 76 K CA 1.866 58.229 56.287 0.127 0.000 0.929 76 K CB -0.498 32.034 32.500 0.053 0.000 0.714 76 K HN 0.374 nan 8.250 nan 0.000 0.443 77 S N 0.265 115.996 115.700 0.051 0.000 2.359 77 S HA -0.218 4.252 4.470 0.000 0.000 0.223 77 S C 1.679 176.290 174.600 0.018 0.000 1.039 77 S CA 1.632 59.851 58.200 0.030 0.000 1.042 77 S CB -0.659 62.547 63.200 0.010 0.000 0.915 77 S HN 0.381 nan 8.310 nan 0.000 0.439 78 Y N 0.782 120.982 120.300 -0.167 0.000 2.069 78 Y HA -0.283 4.267 4.550 0.000 0.000 0.278 78 Y C 1.990 177.751 175.900 -0.233 0.000 1.175 78 Y CA 1.618 59.535 58.100 -0.304 0.000 1.134 78 Y CB -0.553 37.571 38.460 -0.559 0.000 0.965 78 Y HN 0.331 nan 8.280 nan 0.000 0.498 79 W N -0.047 121.297 121.300 0.074 0.000 2.443 79 W HA -0.044 4.616 4.660 0.000 0.000 0.296 79 W C 2.497 178.994 176.519 -0.037 0.000 1.202 79 W CA 0.710 58.059 57.345 0.006 0.000 1.312 79 W CB -0.206 29.302 29.460 0.080 0.000 1.120 79 W HN -0.179 nan 8.180 nan 0.000 0.536 80 K N 0.431 120.949 120.400 0.196 0.000 2.057 80 K HA -0.133 4.187 4.320 0.000 0.000 0.207 80 K C 1.981 178.608 176.600 0.046 0.000 1.049 80 K CA 1.378 57.726 56.287 0.103 0.000 0.931 80 K CB -0.520 32.022 32.500 0.069 0.000 0.714 80 K HN 0.046 nan 8.250 nan 0.000 0.440 81 A N 0.421 123.240 122.820 -0.001 0.000 2.276 81 A HA -0.053 4.267 4.320 0.000 0.000 0.205 81 A C 1.065 178.615 177.584 -0.056 0.000 1.234 81 A CA 1.007 53.018 52.037 -0.043 0.000 0.797 81 A CB -0.075 18.876 19.000 -0.082 0.000 0.769 81 A HN 0.148 nan 8.150 nan 0.000 0.491 82 L N -2.995 118.223 121.223 -0.008 0.000 3.386 82 L HA 0.379 4.719 4.340 0.000 0.000 0.307 82 L C 1.417 178.323 176.870 0.059 0.000 1.235 82 L CA 0.984 55.832 54.840 0.014 0.000 1.056 82 L CB 0.468 42.540 42.059 0.022 0.000 1.453 82 L HN 0.484 nan 8.230 nan 0.000 0.615 83 G N -0.438 108.396 108.800 0.057 0.000 2.313 83 G HA2 -0.200 3.761 3.960 0.000 0.000 0.215 83 G HA3 -0.200 3.761 3.960 0.000 0.000 0.215 83 G C 0.481 175.419 174.900 0.063 0.000 1.023 83 G CA -0.089 45.041 45.100 0.051 0.000 0.626 83 G HN 0.071 nan 8.290 nan 0.000 0.503 84 I N 2.410 123.036 120.570 0.093 0.000 2.529 84 I HA 0.372 4.542 4.170 0.000 0.000 0.284 84 I C 1.030 177.200 176.117 0.087 0.000 1.082 84 I CA 0.380 61.728 61.300 0.080 0.000 1.406 84 I CB 1.397 39.425 38.000 0.047 0.000 1.405 84 I HN 0.323 nan 8.210 nan 0.000 0.548 85 S N 8.857 124.596 115.700 0.065 0.000 2.485 85 S HA 0.336 4.806 4.470 0.000 0.000 0.312 85 S C -1.884 172.718 174.600 0.005 0.000 1.102 85 S CA -1.175 57.054 58.200 0.048 0.000 1.066 85 S CB -0.006 63.222 63.200 0.048 0.000 1.102 85 S HN 0.437 nan 8.310 nan 0.000 0.519 86 P HA 0.185 nan 4.420 nan 0.000 0.274 86 P C 0.423 177.536 177.300 -0.311 0.000 1.256 86 P CA -0.632 62.352 63.100 -0.193 0.000 0.795 86 P CB 0.491 32.216 31.700 0.042 0.000 1.038 87 F N 0.257 119.731 119.950 -0.793 0.000 2.219 87 F HA 0.030 4.557 4.527 0.000 0.000 0.294 87 F C 0.997 176.517 175.800 -0.466 0.000 1.086 87 F CA 0.868 58.409 58.000 -0.764 0.000 1.330 87 F CB -0.446 37.865 39.000 -1.148 0.000 1.047 87 F HN 0.294 nan 8.300 nan 0.000 0.495 88 H N 0.647 119.686 119.070 -0.052 0.000 2.502 88 H HA 0.140 4.697 4.556 0.000 0.000 0.327 88 H C 1.183 176.406 175.328 -0.175 0.000 1.099 88 H CA -0.331 55.666 56.048 -0.086 0.000 1.323 88 H CB 0.919 30.739 29.762 0.097 0.000 1.450 88 H HN 0.058 nan 8.280 nan 0.000 0.502 89 E N 2.389 122.467 120.200 -0.203 0.000 2.130 89 E HA -0.151 4.199 4.350 0.000 0.000 0.196 89 E C 0.301 176.728 176.600 -0.289 0.000 0.998 89 E CA 1.519 57.710 56.400 -0.349 0.000 0.806 89 E CB -0.019 29.294 29.700 -0.645 0.000 0.738 89 E HN 0.823 nan 8.360 nan 0.000 0.459 90 H N -4.276 114.778 119.070 -0.027 0.000 2.901 90 H HA 0.526 5.082 4.556 0.000 0.000 0.267 90 H C -1.396 173.769 175.328 -0.270 0.000 1.434 90 H CA -0.516 55.459 56.048 -0.122 0.000 1.215 90 H CB 0.434 30.130 29.762 -0.110 0.000 1.825 90 H HN -0.010 nan 8.280 nan 0.000 0.470 91 A N 0.776 123.492 122.820 -0.173 0.000 2.306 91 A HA 0.494 4.814 4.320 0.000 0.000 0.314 91 A C -0.303 177.177 177.584 -0.175 0.000 1.164 91 A CA -0.474 51.269 52.037 -0.490 0.000 0.822 91 A CB 1.092 19.680 19.000 -0.686 0.000 1.130 91 A HN 0.656 nan 8.150 nan 0.000 0.496 92 E N 1.936 122.096 120.200 -0.068 0.000 2.580 92 E HA 0.429 4.779 4.350 0.000 0.000 0.248 92 E C -1.625 175.021 176.600 0.077 0.000 1.018 92 E CA -0.227 56.168 56.400 -0.008 0.000 0.775 92 E CB 1.338 31.049 29.700 0.020 0.000 1.378 92 E HN 0.406 nan 8.360 nan 0.000 0.401 93 V N 4.405 124.374 119.914 0.093 0.000 2.432 93 V HA 0.287 4.407 4.120 0.000 0.000 0.271 93 V C -0.267 175.982 176.094 0.258 0.000 1.046 93 V CA -0.432 61.975 62.300 0.179 0.000 0.945 93 V CB 1.327 33.251 31.823 0.167 0.000 0.992 93 V HN 0.384 nan 8.190 nan 0.000 0.471 94 V N 7.142 127.218 119.914 0.271 0.000 2.407 94 V HA 0.658 4.778 4.120 0.000 0.000 0.291 94 V C -0.582 175.722 176.094 0.350 0.000 1.018 94 V CA -0.607 61.846 62.300 0.255 0.000 0.842 94 V CB 1.083 33.007 31.823 0.169 0.000 0.996 94 V HN 0.769 nan 8.190 nan 0.000 0.426 95 F N 0.909 120.936 119.950 0.129 0.000 2.619 95 F HA 0.759 5.286 4.527 0.000 0.000 0.308 95 F C -0.231 175.625 175.800 0.094 0.000 1.097 95 F CA -0.975 57.083 58.000 0.096 0.000 0.953 95 F CB 1.185 40.225 39.000 0.067 0.000 1.287 95 F HN 0.228 nan 8.300 nan 0.000 0.446 96 T N 2.500 117.142 114.554 0.147 0.000 2.851 96 T HA 0.632 4.982 4.350 0.000 0.000 0.298 96 T C -0.142 174.644 174.700 0.144 0.000 0.977 96 T CA 0.134 62.264 62.100 0.051 0.000 1.126 96 T CB 0.707 69.606 68.868 0.052 0.000 0.916 96 T HN 0.918 nan 8.240 nan 0.000 0.529 97 A N 4.022 126.866 122.820 0.040 0.000 2.343 97 A HA 0.665 4.986 4.320 0.000 0.000 0.316 97 A C 0.319 177.894 177.584 -0.015 0.000 1.104 97 A CA -0.897 51.139 52.037 -0.001 0.000 0.768 97 A CB 0.439 19.212 19.000 -0.379 0.000 1.213 97 A HN 0.798 nan 8.150 nan 0.000 0.456 98 N N 1.383 120.144 118.700 0.102 0.000 2.815 98 N HA -0.132 4.608 4.740 0.000 0.000 0.248 98 N C -0.199 175.320 175.510 0.015 0.000 1.110 98 N CA 1.267 54.338 53.050 0.034 0.000 0.699 98 N CB -1.021 37.412 38.487 -0.090 0.000 1.040 98 N HN 0.924 nan 8.380 nan 0.000 0.555 99 D N -0.900 119.522 120.400 0.036 0.000 2.325 99 D HA 0.070 4.710 4.640 0.000 0.000 0.234 99 D C 0.030 176.342 176.300 0.019 0.000 1.122 99 D CA 0.201 54.210 54.000 0.016 0.000 0.850 99 D CB -0.249 40.558 40.800 0.012 0.000 0.921 99 D HN 0.293 nan 8.370 nan 0.000 0.513 100 S N -1.124 114.591 115.700 0.025 0.000 2.680 100 S HA 0.554 5.024 4.470 0.000 0.000 0.140 100 S C 0.570 175.179 174.600 0.015 0.000 1.357 100 S CA -0.379 57.832 58.200 0.018 0.000 1.201 100 S CB 0.404 63.615 63.200 0.019 0.000 1.547 100 S HN 0.582 nan 8.310 nan 0.000 0.411 101 G N 3.058 111.865 108.800 0.011 0.000 2.645 101 G HA2 -0.127 3.833 3.960 0.000 0.000 0.239 101 G HA3 -0.127 3.833 3.960 0.000 0.000 0.239 101 G C -2.810 172.098 174.900 0.014 0.000 1.331 101 G CA -0.281 44.825 45.100 0.011 0.000 0.890 101 G HN 0.730 nan 8.290 nan 0.000 0.572 102 P HA 0.728 nan 4.420 nan 0.000 0.278 102 P C -0.308 176.993 177.300 0.002 0.000 1.266 102 P CA -0.242 62.873 63.100 0.025 0.000 0.807 102 P CB 1.467 33.188 31.700 0.035 0.000 1.094 103 R N -0.587 119.912 120.500 -0.002 0.000 2.725 103 R HA 0.304 4.644 4.340 0.000 0.000 0.254 103 R C -1.013 175.171 176.300 -0.192 0.000 1.076 103 R CA -0.369 55.636 56.100 -0.158 0.000 0.940 103 R CB 1.289 31.421 30.300 -0.281 0.000 1.260 103 R HN 0.359 nan 8.270 nan 0.000 0.466 104 R N 3.458 123.808 120.500 -0.251 0.000 2.246 104 R HA 0.344 4.684 4.340 0.000 0.000 0.332 104 R C -0.855 175.322 176.300 -0.205 0.000 0.974 104 R CA -0.582 55.460 56.100 -0.096 0.000 0.837 104 R CB 1.077 31.367 30.300 -0.016 0.000 1.145 104 R HN 0.500 nan 8.270 nan 0.000 0.467 105 Y N 0.644 120.986 120.300 0.069 0.000 2.323 105 Y HA 0.261 4.812 4.550 0.001 0.000 0.331 105 Y C 0.784 176.642 175.900 -0.069 0.000 1.092 105 Y CA -0.494 57.596 58.100 -0.017 0.000 1.150 105 Y CB 1.939 40.389 38.460 -0.018 0.000 1.200 105 Y HN 0.305 nan 8.280 nan 0.000 0.472 106 T N 5.048 119.619 114.554 0.029 0.000 3.009 106 T HA 0.327 4.677 4.350 0.000 0.000 0.346 106 T C -0.462 174.203 174.700 -0.058 0.000 1.092 106 T CA -0.591 61.490 62.100 -0.031 0.000 1.080 106 T CB -0.092 68.749 68.868 -0.043 0.000 1.037 106 T HN 0.270 nan 8.240 nan 0.000 0.487 107 I N 3.366 123.887 120.570 -0.082 0.000 2.517 107 I HA 0.427 4.597 4.170 0.000 0.000 0.285 107 I C 0.745 176.828 176.117 -0.057 0.000 1.106 107 I CA -0.494 60.753 61.300 -0.089 0.000 1.402 107 I CB -0.423 37.522 38.000 -0.091 0.000 1.399 107 I HN 0.584 nan 8.210 nan 0.000 0.535 108 A N 5.953 128.750 122.820 -0.038 0.000 2.350 108 A HA 0.915 5.235 4.320 0.000 0.000 0.324 108 A C -0.458 177.126 177.584 0.001 0.000 1.118 108 A CA -0.531 51.492 52.037 -0.024 0.000 0.783 108 A CB 1.564 20.553 19.000 -0.019 0.000 1.236 108 A HN 0.825 nan 8.150 nan 0.000 0.457 109 A N 1.542 124.361 122.820 -0.000 0.000 2.398 109 A HA 0.666 4.987 4.320 0.000 0.000 0.301 109 A C -1.341 176.264 177.584 0.035 0.000 1.041 109 A CA -0.385 51.673 52.037 0.035 0.000 0.711 109 A CB 1.097 20.102 19.000 0.008 0.000 1.240 109 A HN 1.464 nan 8.150 nan 0.000 0.420 110 L N 2.947 124.221 121.223 0.085 0.000 2.296 110 L HA 0.716 5.056 4.340 0.000 0.000 0.286 110 L C -1.178 175.793 176.870 0.169 0.000 1.023 110 L CA -0.287 54.610 54.840 0.095 0.000 0.812 110 L CB 1.083 43.191 42.059 0.083 0.000 1.223 110 L HN 0.643 nan 8.230 nan 0.000 0.421 111 L N 4.526 125.865 121.223 0.192 0.000 2.341 111 L HA 0.699 5.040 4.340 0.000 0.000 0.278 111 L C -0.442 176.762 176.870 0.556 0.000 1.005 111 L CA -0.314 54.737 54.840 0.351 0.000 0.818 111 L CB 1.870 44.055 42.059 0.210 0.000 1.259 111 L HN 0.648 nan 8.230 nan 0.000 0.418 112 S N 2.136 118.154 115.700 0.531 0.000 2.541 112 S HA 0.369 4.839 4.470 0.000 0.000 0.271 112 S C -2.128 172.450 174.600 -0.037 0.000 1.133 112 S CA -0.842 57.494 58.200 0.228 0.000 0.876 112 S CB 2.376 65.650 63.200 0.123 0.000 1.105 112 S HN 0.325 nan 8.310 nan 0.000 0.470 113 P HA -0.130 nan 4.420 nan 0.000 0.218 113 P C 0.052 177.181 177.300 -0.284 0.000 1.152 113 P CA 1.687 64.367 63.100 -0.700 0.000 0.857 113 P CB 0.026 31.437 31.700 -0.482 0.000 0.787 114 Y N -2.430 117.824 120.300 -0.077 0.000 2.707 114 Y HA 0.465 5.015 4.550 0.000 0.000 0.249 114 Y C 0.468 176.394 175.900 0.044 0.000 1.166 114 Y CA -0.150 57.910 58.100 -0.066 0.000 1.184 114 Y CB 0.807 39.163 38.460 -0.174 0.000 1.240 114 Y HN -0.193 nan 8.280 nan 0.000 0.547 115 S N 0.387 116.273 115.700 0.310 0.000 2.556 115 S HA 0.561 5.031 4.470 0.000 0.000 0.280 115 S C -1.850 172.947 174.600 0.330 0.000 1.141 115 S CA -0.529 57.838 58.200 0.278 0.000 0.883 115 S CB 0.454 63.729 63.200 0.124 0.000 1.103 115 S HN 0.229 nan 8.310 nan 0.000 0.453 116 Y N 1.001 121.356 120.300 0.091 0.000 2.534 116 Y HA 0.833 5.383 4.550 0.000 0.000 0.345 116 Y C -0.625 175.284 175.900 0.014 0.000 1.031 116 Y CA -0.741 57.386 58.100 0.044 0.000 1.022 116 Y CB 1.321 39.775 38.460 -0.010 0.000 1.292 116 Y HN 0.660 nan 8.280 nan 0.000 0.459 117 S N 1.877 117.612 115.700 0.058 0.000 2.503 117 S HA 0.804 5.274 4.470 0.000 0.000 0.301 117 S C -0.931 173.728 174.600 0.099 0.000 1.087 117 S CA -0.423 57.764 58.200 -0.022 0.000 1.042 117 S CB 1.958 65.152 63.200 -0.010 0.000 1.043 117 S HN 1.076 nan 8.310 nan 0.000 0.489 118 T N 0.838 115.433 114.554 0.068 0.000 2.903 118 T HA 0.752 5.102 4.350 0.000 0.000 0.299 118 T C -1.189 173.534 174.700 0.038 0.000 1.093 118 T CA -0.241 61.916 62.100 0.094 0.000 1.002 118 T CB 1.852 70.824 68.868 0.173 0.000 1.127 118 T HN 1.126 nan 8.240 nan 0.000 0.488 119 T N 1.360 115.925 114.554 0.019 0.000 3.012 119 T HA 0.703 5.053 4.350 0.000 0.000 0.330 119 T C -1.636 173.048 174.700 -0.028 0.000 1.321 119 T CA -0.270 61.829 62.100 -0.002 0.000 1.067 119 T CB 1.127 69.995 68.868 -0.001 0.000 1.235 119 T HN 0.970 nan 8.240 nan 0.000 0.479 120 A N 3.149 125.946 122.820 -0.039 0.000 2.288 120 A HA 0.749 5.070 4.320 0.000 0.000 0.320 120 A C -0.514 177.044 177.584 -0.043 0.000 1.217 120 A CA -0.594 51.404 52.037 -0.065 0.000 0.840 120 A CB 1.282 20.229 19.000 -0.089 0.000 1.179 120 A HN 0.859 nan 8.150 nan 0.000 0.504 121 V N 4.043 123.929 119.914 -0.046 0.000 2.275 121 V HA 0.273 4.393 4.120 0.000 0.000 0.272 121 V C -0.138 175.911 176.094 -0.075 0.000 1.028 121 V CA -0.386 61.885 62.300 -0.048 0.000 0.810 121 V CB 0.998 32.798 31.823 -0.037 0.000 1.043 121 V HN 0.703 nan 8.190 nan 0.000 0.453 122 V N 5.425 125.277 119.914 -0.104 0.000 2.481 122 V HA 0.696 4.816 4.120 0.000 0.000 0.286 122 V C 0.243 176.231 176.094 -0.177 0.000 1.042 122 V CA 0.414 62.584 62.300 -0.217 0.000 0.928 122 V CB 2.214 33.890 31.823 -0.246 0.000 0.986 122 V HN 0.920 nan 8.190 nan 0.000 0.462 123 T N 5.320 119.746 114.554 -0.214 0.000 2.906 123 T HA 0.443 4.794 4.350 0.000 0.000 0.295 123 T C -0.735 173.885 174.700 -0.134 0.000 1.075 123 T CA -0.491 61.530 62.100 -0.131 0.000 1.005 123 T CB 1.786 70.603 68.868 -0.086 0.000 1.136 123 T HN 0.778 nan 8.240 nan 0.000 0.498 124 N N 0.000 118.652 118.700 -0.080 0.000 1.763 124 N HA 0.000 4.740 4.740 0.000 0.000 0.220 124 N CA 0.000 53.014 53.050 -0.060 0.000 0.885 124 N CB 0.000 38.460 38.487 -0.046 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667