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 2hcm_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLGTSEAAPP PFARVAPALF IGNARAAGAT ELLVRAGITL CVNVSRQQPG DATA SEQUENCE PRAPGVAELR VPVFDDPAED LLTHLEPTCA AMEAAVRDGG SCLVYCKNGR DATA SEQUENCE SRSAAVCTAY LMRHRGHSLD RAFQMVKSAR PVAEPNLGFW AQLQKYEQTL DATA SEQUENCE QAQAILPRE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.594 174.600 -0.010 0.000 1.055 0 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 0 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 1 L N 4.219 125.439 121.223 -0.006 0.000 2.617 1 L HA 0.661 5.001 4.340 0.000 0.000 0.282 1 L C 0.968 177.835 176.870 -0.005 0.000 1.174 1 L CA 0.126 54.963 54.840 -0.005 0.000 1.016 1 L CB -0.920 41.138 42.059 -0.002 0.000 1.337 1 L HN 0.615 nan 8.230 nan 0.000 0.460 2 G N 1.857 110.653 108.800 -0.007 0.000 3.434 2 G HA2 0.579 4.540 3.960 0.000 0.000 0.197 2 G HA3 0.579 4.540 3.960 0.000 0.000 0.197 2 G C 0.078 174.974 174.900 -0.006 0.000 1.559 2 G CA 0.200 45.295 45.100 -0.007 0.000 0.852 2 G HN 1.046 nan 8.290 nan 0.000 0.682 3 T N -1.275 113.275 114.554 -0.007 0.000 0.550 3 T HA 0.075 4.425 4.350 0.000 0.000 0.773 3 T C 0.119 174.812 174.700 -0.012 0.000 0.992 3 T CA 0.656 62.750 62.100 -0.009 0.000 4.071 3 T CB -1.930 66.932 68.868 -0.009 0.000 2.300 3 T HN 2.151 nan 8.240 nan 0.000 0.397 4 S N 2.132 117.824 115.700 -0.013 0.000 2.606 4 S HA 0.533 5.003 4.470 0.000 0.000 0.257 4 S C 0.050 174.636 174.600 -0.022 0.000 1.327 4 S CA -0.427 57.762 58.200 -0.018 0.000 0.984 4 S CB 0.976 64.166 63.200 -0.017 0.000 0.941 4 S HN 1.046 nan 8.310 nan 0.000 0.576 5 E N 0.122 120.304 120.200 -0.029 0.000 2.109 5 E HA 0.595 4.946 4.350 0.000 0.000 0.278 5 E C 0.826 177.404 176.600 -0.036 0.000 0.954 5 E CA -0.344 56.034 56.400 -0.037 0.000 0.779 5 E CB 1.048 30.717 29.700 -0.051 0.000 1.093 5 E HN 0.707 nan 8.360 nan 0.000 0.401 6 A N 3.805 126.606 122.820 -0.032 0.000 1.873 6 A HA -0.076 4.245 4.320 0.000 0.000 0.218 6 A C 1.133 178.697 177.584 -0.034 0.000 1.193 6 A CA 1.767 53.786 52.037 -0.029 0.000 0.629 6 A CB -0.347 18.638 19.000 -0.024 0.000 0.826 6 A HN 0.577 nan 8.150 nan 0.000 0.447 7 A N 0.101 122.897 122.820 -0.041 0.000 2.304 7 A HA 0.600 4.920 4.320 0.000 0.000 0.301 7 A C -2.127 175.418 177.584 -0.064 0.000 1.132 7 A CA -1.529 50.479 52.037 -0.047 0.000 0.819 7 A CB 0.098 19.069 19.000 -0.048 0.000 1.094 7 A HN 0.358 nan 8.150 nan 0.000 0.492 8 P HA 0.351 nan 4.420 nan 0.000 0.276 8 P C -2.645 174.570 177.300 -0.142 0.000 1.252 8 P CA -1.190 61.856 63.100 -0.089 0.000 0.802 8 P CB -0.306 31.352 31.700 -0.069 0.000 1.035 9 P HA 0.165 nan 4.420 nan 0.000 0.272 9 P C -2.020 175.069 177.300 -0.352 0.000 1.223 9 P CA -1.384 61.489 63.100 -0.377 0.000 0.784 9 P CB -0.552 30.801 31.700 -0.578 0.000 0.923 10 P HA 0.128 nan 4.420 nan 0.000 0.255 10 P C -0.594 176.719 177.300 0.022 0.000 1.427 10 P CA 0.260 63.282 63.100 -0.130 0.000 0.863 10 P CB -0.573 31.092 31.700 -0.058 0.000 1.444 11 F N -2.751 117.203 119.950 0.008 0.000 2.741 11 F HA 0.819 5.346 4.527 -0.000 0.000 0.313 11 F C -1.807 174.073 175.800 0.133 0.000 1.153 11 F CA -1.961 56.082 58.000 0.072 0.000 0.931 11 F CB 0.533 39.571 39.000 0.063 0.000 1.335 11 F HN -0.098 nan 8.300 nan 0.000 0.460 12 A N 1.132 124.257 122.820 0.509 0.000 2.572 12 A HA 0.762 5.083 4.320 0.000 0.000 0.295 12 A C -1.443 176.388 177.584 0.413 0.000 1.072 12 A CA -1.084 51.186 52.037 0.388 0.000 0.691 12 A CB 1.885 20.989 19.000 0.173 0.000 1.291 12 A HN 1.016 nan 8.150 nan 0.000 0.404 13 R N 1.640 122.275 120.500 0.224 0.000 2.347 13 R HA 0.425 4.765 4.340 0.000 0.000 0.304 13 R C -0.104 176.113 176.300 -0.139 0.000 1.072 13 R CA -0.181 55.779 56.100 -0.233 0.000 0.980 13 R CB 0.723 30.855 30.300 -0.280 0.000 0.986 13 R HN 0.482 nan 8.270 nan 0.000 0.448 14 V N 3.513 123.318 119.914 -0.182 0.000 2.575 14 V HA 0.249 4.369 4.120 0.000 0.000 0.242 14 V C 0.565 176.606 176.094 -0.088 0.000 1.045 14 V CA 1.465 63.715 62.300 -0.084 0.000 1.065 14 V CB 0.138 31.946 31.823 -0.025 0.000 0.717 14 V HN 0.915 nan 8.190 nan 0.000 0.467 15 A N -1.254 121.485 122.820 -0.134 0.000 2.564 15 A HA 0.691 5.011 4.320 0.000 0.000 0.291 15 A C -3.135 174.378 177.584 -0.120 0.000 1.102 15 A CA -1.192 50.804 52.037 -0.068 0.000 0.660 15 A CB 0.384 19.406 19.000 0.036 0.000 1.283 15 A HN 0.048 nan 8.150 nan 0.000 0.430 16 P HA 0.279 nan 4.420 nan 0.000 0.261 16 P C 0.658 177.925 177.300 -0.054 0.000 1.173 16 P CA 2.182 65.253 63.100 -0.048 0.000 0.760 16 P CB 0.664 32.371 31.700 0.011 0.000 0.783 17 A N 1.651 124.423 122.820 -0.080 0.000 2.829 17 A HA -0.201 4.119 4.320 0.000 0.000 0.267 17 A C 0.026 177.561 177.584 -0.082 0.000 1.370 17 A CA 1.142 53.165 52.037 -0.023 0.000 0.900 17 A CB -2.348 16.666 19.000 0.023 0.000 1.044 17 A HN 0.493 nan 8.150 nan 0.000 0.691 18 L N -0.835 120.231 121.223 -0.261 0.000 2.406 18 L HA 0.873 5.213 4.340 0.000 0.000 0.272 18 L C -0.837 175.796 176.870 -0.394 0.000 0.980 18 L CA -0.659 54.048 54.840 -0.223 0.000 0.831 18 L CB 1.226 43.210 42.059 -0.125 0.000 1.253 18 L HN 0.205 nan 8.230 nan 0.000 0.406 19 F N 5.114 125.033 119.950 -0.052 0.000 2.561 19 F HA 0.624 5.152 4.527 0.001 0.000 0.321 19 F C -0.201 175.613 175.800 0.023 0.000 1.065 19 F CA -0.658 57.343 58.000 0.001 0.000 0.934 19 F CB 2.089 41.039 39.000 -0.083 0.000 1.215 19 F HN 0.346 nan 8.300 nan 0.000 0.471 20 I N 1.089 121.827 120.570 0.281 0.000 2.569 20 I HA 0.883 5.053 4.170 0.000 0.000 0.296 20 I C -0.344 175.946 176.117 0.290 0.000 1.028 20 I CA -0.045 61.391 61.300 0.226 0.000 1.082 20 I CB 1.653 39.752 38.000 0.166 0.000 1.264 20 I HN 0.725 nan 8.210 nan 0.000 0.429 21 G N 4.614 113.577 108.800 0.271 0.000 2.650 21 G HA2 0.311 4.271 3.960 0.000 0.000 0.310 21 G HA3 0.311 4.271 3.960 0.000 0.000 0.310 21 G C -2.013 173.022 174.900 0.224 0.000 1.270 21 G CA -0.718 44.541 45.100 0.265 0.000 0.810 21 G HN 0.799 nan 8.290 nan 0.000 0.493 22 N N -1.945 116.836 118.700 0.135 0.000 2.545 22 N HA 0.595 5.335 4.740 0.000 0.000 0.289 22 N C 1.016 176.438 175.510 -0.146 0.000 1.279 22 N CA 0.132 53.230 53.050 0.079 0.000 0.824 22 N CB 1.771 40.288 38.487 0.050 0.000 1.395 22 N HN 0.783 nan 8.380 nan 0.000 0.526 23 A N -0.328 122.421 122.820 -0.118 0.000 2.125 23 A HA -0.116 4.205 4.320 0.000 0.000 0.219 23 A C 1.669 179.066 177.584 -0.312 0.000 1.156 23 A CA 0.790 52.636 52.037 -0.318 0.000 0.671 23 A CB -0.617 18.378 19.000 -0.008 0.000 0.794 23 A HN 0.553 nan 8.150 nan 0.000 0.459 24 R N -0.168 120.225 120.500 -0.179 0.000 2.237 24 R HA -0.014 4.327 4.340 0.000 0.000 0.219 24 R C 2.109 178.319 176.300 -0.150 0.000 1.080 24 R CA 1.068 57.090 56.100 -0.130 0.000 0.995 24 R CB -1.204 29.052 30.300 -0.075 0.000 0.875 24 R HN 0.538 nan 8.270 nan 0.000 0.462 25 A N 1.371 124.061 122.820 -0.217 0.000 2.019 25 A HA -0.060 4.260 4.320 0.000 0.000 0.219 25 A C 2.391 179.860 177.584 -0.191 0.000 1.164 25 A CA 1.527 53.479 52.037 -0.142 0.000 0.644 25 A CB -0.422 18.524 19.000 -0.090 0.000 0.805 25 A HN 0.309 nan 8.150 nan 0.000 0.449 26 A N -0.523 122.096 122.820 -0.335 0.000 1.917 26 A HA 0.017 4.337 4.320 0.000 0.000 0.219 26 A C 2.252 179.795 177.584 -0.068 0.000 1.182 26 A CA 1.988 53.920 52.037 -0.174 0.000 0.633 26 A CB -1.141 17.782 19.000 -0.129 0.000 0.819 26 A HN 0.833 nan 8.150 nan 0.000 0.448 27 G N -1.597 107.162 108.800 -0.068 0.000 2.939 27 G HA2 0.349 4.309 3.960 0.000 0.000 0.210 27 G HA3 0.349 4.309 3.960 0.000 0.000 0.210 27 G C 0.770 175.655 174.900 -0.026 0.000 1.160 27 G CA 0.625 45.703 45.100 -0.037 0.000 0.770 27 G HN 0.839 nan 8.290 nan 0.000 0.543 28 A N 0.886 123.693 122.820 -0.021 0.000 3.074 28 A HA 0.442 4.762 4.320 0.000 0.000 0.251 28 A C 1.798 179.392 177.584 0.015 0.000 1.695 28 A CA 0.447 52.485 52.037 0.001 0.000 1.343 28 A CB -0.699 18.315 19.000 0.023 0.000 1.078 28 A HN 0.127 nan 8.150 nan 0.000 0.644 29 T N -0.134 114.420 114.554 -0.000 0.000 2.624 29 T HA -0.233 4.117 4.350 0.000 0.000 0.268 29 T C 1.790 176.491 174.700 0.002 0.000 1.041 29 T CA 1.981 64.080 62.100 -0.002 0.000 1.159 29 T CB -0.130 68.734 68.868 -0.006 0.000 0.863 29 T HN 0.756 nan 8.240 nan 0.000 0.434 30 E N 0.375 120.577 120.200 0.002 0.000 2.106 30 E HA -0.076 4.274 4.350 0.000 0.000 0.192 30 E C 2.278 178.887 176.600 0.015 0.000 0.984 30 E CA 0.761 57.163 56.400 0.003 0.000 0.806 30 E CB -0.153 29.546 29.700 -0.003 0.000 0.750 30 E HN 0.471 nan 8.360 nan 0.000 0.458 31 L N 0.517 121.760 121.223 0.034 0.000 2.093 31 L HA -0.179 4.161 4.340 0.000 0.000 0.208 31 L C 2.579 179.528 176.870 0.132 0.000 1.085 31 L CA 0.646 55.537 54.840 0.086 0.000 0.755 31 L CB -0.388 41.721 42.059 0.082 0.000 0.904 31 L HN 0.203 nan 8.230 nan 0.000 0.435 32 L N -0.860 120.402 121.223 0.065 0.000 2.017 32 L HA -0.193 4.147 4.340 0.000 0.000 0.208 32 L C 2.560 179.385 176.870 -0.076 0.000 1.073 32 L CA 0.975 55.774 54.840 -0.068 0.000 0.745 32 L CB -0.629 41.388 42.059 -0.070 0.000 0.894 32 L HN 0.059 nan 8.230 nan 0.000 0.432 33 V N -0.278 119.617 119.914 -0.032 0.000 2.343 33 V HA -0.286 3.834 4.120 0.000 0.000 0.247 33 V C 2.630 178.714 176.094 -0.018 0.000 1.051 33 V CA 1.774 64.058 62.300 -0.026 0.000 1.036 33 V CB -0.678 31.137 31.823 -0.013 0.000 0.654 33 V HN 0.405 nan 8.190 nan 0.000 0.451 34 R N 0.105 120.603 120.500 -0.003 0.000 2.096 34 R HA -0.121 4.219 4.340 0.000 0.000 0.235 34 R C 2.111 178.418 176.300 0.012 0.000 1.127 34 R CA 1.509 57.615 56.100 0.010 0.000 0.968 34 R CB -0.373 29.940 30.300 0.020 0.000 0.861 34 R HN 0.521 nan 8.270 nan 0.000 0.440 35 A N -0.404 122.404 122.820 -0.020 0.000 2.206 35 A HA 0.155 4.476 4.320 0.000 0.000 0.211 35 A C 1.297 178.849 177.584 -0.053 0.000 1.158 35 A CA 0.776 52.772 52.037 -0.068 0.000 0.761 35 A CB -0.272 18.529 19.000 -0.331 0.000 0.801 35 A HN 0.527 nan 8.150 nan 0.000 0.473 36 G N -0.495 108.278 108.800 -0.044 0.000 2.198 36 G HA2 -0.254 3.707 3.960 0.000 0.000 0.260 36 G HA3 -0.254 3.707 3.960 0.000 0.000 0.260 36 G C 0.088 174.961 174.900 -0.045 0.000 1.025 36 G CA 0.358 45.445 45.100 -0.022 0.000 0.769 36 G HN 0.513 nan 8.290 nan 0.000 0.507 37 I N 1.156 121.650 120.570 -0.128 0.000 2.598 37 I HA 0.247 4.417 4.170 0.000 0.000 0.284 37 I C 1.796 177.860 176.117 -0.088 0.000 1.140 37 I CA 1.009 62.221 61.300 -0.147 0.000 1.420 37 I CB 1.044 38.860 38.000 -0.306 0.000 1.387 37 I HN 0.315 nan 8.210 nan 0.000 0.553 38 T N 3.522 118.041 114.554 -0.059 0.000 2.975 38 T HA 0.287 4.637 4.350 0.000 0.000 0.257 38 T C -0.061 174.612 174.700 -0.045 0.000 1.003 38 T CA -0.183 61.891 62.100 -0.043 0.000 0.932 38 T CB 0.293 69.144 68.868 -0.028 0.000 1.087 38 T HN 0.296 nan 8.240 nan 0.000 0.512 39 L N 1.607 122.796 121.223 -0.056 0.000 2.439 39 L HA 0.683 5.023 4.340 0.000 0.000 0.270 39 L C -1.577 175.252 176.870 -0.069 0.000 0.972 39 L CA -0.932 53.873 54.840 -0.059 0.000 0.836 39 L CB 1.638 43.660 42.059 -0.062 0.000 1.255 39 L HN 0.178 nan 8.230 nan 0.000 0.404 40 C N 4.484 123.750 119.300 -0.057 0.000 2.273 40 C HA 0.618 5.078 4.460 0.000 0.000 0.328 40 C C 0.189 175.082 174.990 -0.161 0.000 1.275 40 C CA -0.868 58.112 59.018 -0.063 0.000 1.704 40 C CB 0.831 28.614 27.740 0.071 0.000 2.326 40 C HN 0.549 nan 8.230 nan 0.000 0.517 41 V N 5.064 124.847 119.914 -0.218 0.000 2.334 41 V HA 0.189 4.309 4.120 0.000 0.000 0.267 41 V C 0.243 176.051 176.094 -0.478 0.000 1.040 41 V CA -0.005 62.142 62.300 -0.254 0.000 0.866 41 V CB 0.488 32.210 31.823 -0.168 0.000 1.019 41 V HN 0.815 nan 8.190 nan 0.000 0.468 42 N N 5.157 123.543 118.700 -0.523 0.000 2.469 42 N HA 0.152 4.893 4.740 0.000 0.000 0.239 42 N C -0.459 174.840 175.510 -0.351 0.000 1.053 42 N CA -0.264 52.363 53.050 -0.705 0.000 0.937 42 N CB 1.430 39.624 38.487 -0.488 0.000 1.163 42 N HN 0.365 nan 8.380 nan 0.000 0.509 43 V N 3.164 122.906 119.914 -0.288 0.000 2.162 43 V HA 0.311 4.431 4.120 0.000 0.000 0.255 43 V C 0.212 176.241 176.094 -0.109 0.000 1.304 43 V CA -0.255 61.941 62.300 -0.172 0.000 1.198 43 V CB -1.182 30.564 31.823 -0.129 0.000 1.333 43 V HN 0.772 nan 8.190 nan 0.000 0.493 44 S N 3.419 119.046 115.700 -0.121 0.000 2.636 44 S HA 0.544 5.014 4.470 0.000 0.000 0.268 44 S C 0.209 174.729 174.600 -0.134 0.000 1.159 44 S CA -1.022 57.121 58.200 -0.094 0.000 0.815 44 S CB 1.829 65.015 63.200 -0.024 0.000 1.130 44 S HN 0.348 nan 8.310 nan 0.000 0.471 45 R N -0.037 120.363 120.500 -0.167 0.000 2.146 45 R HA 0.266 4.607 4.340 0.000 0.000 0.206 45 R C 0.858 177.095 176.300 -0.105 0.000 1.049 45 R CA 0.387 56.375 56.100 -0.187 0.000 1.029 45 R CB -0.138 29.963 30.300 -0.331 0.000 0.949 45 R HN 0.606 nan 8.270 nan 0.000 0.471 46 Q N 0.105 119.863 119.800 -0.071 0.000 2.164 46 Q HA 0.184 4.524 4.340 0.000 0.000 0.226 46 Q C -0.147 175.856 176.000 0.006 0.000 0.813 46 Q CA 0.075 55.861 55.803 -0.029 0.000 0.978 46 Q CB 1.103 29.827 28.738 -0.024 0.000 1.149 46 Q HN 0.175 nan 8.270 nan 0.000 0.489 47 Q N 2.697 122.514 119.800 0.028 0.000 2.352 47 Q HA 0.252 4.592 4.340 0.000 0.000 0.260 47 Q C -2.046 174.011 176.000 0.096 0.000 0.976 47 Q CA -1.532 54.318 55.803 0.078 0.000 0.881 47 Q CB 0.259 29.085 28.738 0.148 0.000 1.235 47 Q HN 0.096 nan 8.270 nan 0.000 0.419 48 P HA 0.086 nan 4.420 nan 0.000 0.270 48 P C -0.158 177.228 177.300 0.144 0.000 1.223 48 P CA -0.083 63.061 63.100 0.074 0.000 0.785 48 P CB 0.639 32.360 31.700 0.035 0.000 0.923 49 G N 1.056 109.924 108.800 0.113 0.000 2.521 49 G HA2 0.585 4.545 3.960 0.000 0.000 0.323 49 G HA3 0.585 4.545 3.960 0.000 0.000 0.323 49 G C -2.592 172.366 174.900 0.098 0.000 1.211 49 G CA -1.593 43.598 45.100 0.152 0.000 0.979 49 G HN 0.379 nan 8.290 nan 0.000 0.490 50 P HA 0.280 nan 4.420 nan 0.000 0.274 50 P C -0.609 176.706 177.300 0.025 0.000 1.237 50 P CA -0.376 62.752 63.100 0.047 0.000 0.793 50 P CB 1.542 33.271 31.700 0.050 0.000 0.977 51 R N 0.476 120.982 120.500 0.011 0.000 2.734 51 R HA 0.517 4.858 4.340 0.000 0.000 0.395 51 R C -0.596 175.704 176.300 0.000 0.000 1.096 51 R CA -0.238 55.865 56.100 0.005 0.000 1.071 51 R CB -0.250 30.052 30.300 0.003 0.000 1.348 51 R HN 0.559 nan 8.270 nan 0.000 0.600 52 A N 1.041 123.860 122.820 -0.001 0.000 2.312 52 A HA 0.684 5.004 4.320 0.000 0.000 0.326 52 A C -2.434 175.145 177.584 -0.008 0.000 1.172 52 A CA -1.797 50.236 52.037 -0.006 0.000 0.821 52 A CB 0.490 19.484 19.000 -0.011 0.000 1.166 52 A HN 0.190 nan 8.150 nan 0.000 0.493 53 P HA 0.351 nan 4.420 nan 0.000 0.271 53 P C 0.903 178.196 177.300 -0.011 0.000 1.220 53 P CA 1.476 64.571 63.100 -0.008 0.000 0.768 53 P CB 0.845 32.541 31.700 -0.007 0.000 0.848 54 G N 1.579 110.373 108.800 -0.010 0.000 2.162 54 G HA2 -0.193 3.767 3.960 0.000 0.000 0.260 54 G HA3 -0.193 3.767 3.960 0.000 0.000 0.260 54 G C -0.078 174.811 174.900 -0.017 0.000 0.976 54 G CA -0.114 44.978 45.100 -0.013 0.000 0.655 54 G HN 0.524 nan 8.290 nan 0.000 0.533 55 V N 0.998 120.902 119.914 -0.018 0.000 2.334 55 V HA 0.771 4.891 4.120 0.000 0.000 0.281 55 V C 0.719 176.803 176.094 -0.017 0.000 1.016 55 V CA -0.424 61.863 62.300 -0.022 0.000 0.832 55 V CB 1.204 33.013 31.823 -0.025 0.000 0.999 55 V HN 0.999 nan 8.190 nan 0.000 0.439 56 A N 4.165 126.972 122.820 -0.022 0.000 2.322 56 A HA 0.662 4.982 4.320 0.000 0.000 0.269 56 A C -0.009 177.561 177.584 -0.024 0.000 1.094 56 A CA -0.350 51.675 52.037 -0.021 0.000 0.807 56 A CB 0.656 19.642 19.000 -0.024 0.000 1.047 56 A HN 0.857 nan 8.150 nan 0.000 0.487 57 E N 1.473 121.660 120.200 -0.023 0.000 2.199 57 E HA 0.611 4.962 4.350 0.000 0.000 0.269 57 E C -1.786 174.786 176.600 -0.047 0.000 0.899 57 E CA -0.467 55.912 56.400 -0.034 0.000 0.772 57 E CB 1.094 30.785 29.700 -0.015 0.000 1.155 57 E HN 0.614 nan 8.360 nan 0.000 0.408 58 L N 4.424 125.603 121.223 -0.073 0.000 2.376 58 L HA 0.507 4.847 4.340 0.000 0.000 0.275 58 L C -0.143 176.667 176.870 -0.101 0.000 0.987 58 L CA -0.731 54.068 54.840 -0.069 0.000 0.828 58 L CB 1.874 43.898 42.059 -0.059 0.000 1.249 58 L HN 0.472 nan 8.230 nan 0.000 0.409 59 R N 2.771 123.222 120.500 -0.082 0.000 2.312 59 R HA 0.552 4.892 4.340 0.000 0.000 0.311 59 R C -1.253 174.995 176.300 -0.086 0.000 1.004 59 R CA -0.515 55.523 56.100 -0.103 0.000 0.902 59 R CB 1.545 31.797 30.300 -0.080 0.000 1.073 59 R HN 0.399 nan 8.270 nan 0.000 0.457 60 V N 7.346 127.184 119.914 -0.126 0.000 2.259 60 V HA 0.280 4.400 4.120 0.000 0.000 0.267 60 V C -2.134 173.834 176.094 -0.210 0.000 1.051 60 V CA -1.718 60.495 62.300 -0.145 0.000 0.830 60 V CB 1.179 32.895 31.823 -0.177 0.000 1.080 60 V HN 0.778 nan 8.190 nan 0.000 0.467 61 P HA 0.179 nan 4.420 nan 0.000 0.231 61 P C -0.342 176.818 177.300 -0.234 0.000 1.811 61 P CA 0.088 63.080 63.100 -0.180 0.000 1.051 61 P CB 0.195 31.830 31.700 -0.109 0.000 1.951 62 V N -1.156 118.605 119.914 -0.253 0.000 2.628 62 V HA 0.582 4.702 4.120 0.000 0.000 0.306 62 V C -0.082 175.971 176.094 -0.068 0.000 1.045 62 V CA -1.301 60.907 62.300 -0.153 0.000 0.905 62 V CB 1.087 32.791 31.823 -0.198 0.000 0.997 62 V HN -0.017 nan 8.190 nan 0.000 0.436 63 F N 1.349 121.334 119.950 0.058 0.000 2.450 63 F HA 0.335 4.862 4.527 -0.000 0.000 0.339 63 F C 0.950 176.846 175.800 0.159 0.000 1.146 63 F CA 0.015 58.063 58.000 0.079 0.000 1.267 63 F CB 0.498 39.532 39.000 0.057 0.000 1.178 63 F HN 0.669 nan 8.300 nan 0.000 0.585 64 D N 2.105 122.687 120.400 0.303 0.000 2.508 64 D HA 0.042 4.682 4.640 0.000 0.000 0.224 64 D C -1.139 175.156 176.300 -0.008 0.000 1.171 64 D CA 0.190 54.298 54.000 0.180 0.000 1.006 64 D CB -0.360 40.516 40.800 0.127 0.000 1.073 64 D HN 0.405 nan 8.370 nan 0.000 0.513 65 D N 2.831 123.181 120.400 -0.084 0.000 2.964 65 D HA 0.155 4.796 4.640 0.000 0.000 0.234 65 D C -1.947 174.185 176.300 -0.281 0.000 1.223 65 D CA -1.792 52.115 54.000 -0.154 0.000 0.889 65 D CB 2.643 43.408 40.800 -0.057 0.000 1.609 65 D HN 0.043 nan 8.370 nan 0.000 0.523 66 P HA -0.113 nan 4.420 nan 0.000 0.218 66 P C 0.883 178.162 177.300 -0.035 0.000 1.146 66 P CA 0.776 63.746 63.100 -0.216 0.000 0.813 66 P CB 0.265 31.883 31.700 -0.138 0.000 0.778 67 A N -0.907 121.902 122.820 -0.019 0.000 2.169 67 A HA -0.004 4.316 4.320 0.000 0.000 0.212 67 A C 1.299 178.936 177.584 0.088 0.000 1.153 67 A CA 0.317 52.370 52.037 0.025 0.000 0.756 67 A CB -0.529 18.463 19.000 -0.014 0.000 0.813 67 A HN 0.050 nan 8.150 nan 0.000 0.471 68 E N 0.942 121.237 120.200 0.158 0.000 2.383 68 E HA 0.043 4.394 4.350 0.000 0.000 0.264 68 E C -1.022 175.746 176.600 0.280 0.000 1.050 68 E CA -0.032 56.521 56.400 0.255 0.000 0.896 68 E CB 0.662 30.588 29.700 0.377 0.000 0.982 68 E HN 0.207 nan 8.360 nan 0.000 0.424 69 D N 3.422 123.947 120.400 0.209 0.000 2.563 69 D HA 0.021 4.662 4.640 0.000 0.000 0.222 69 D C 0.899 177.297 176.300 0.164 0.000 1.145 69 D CA -0.261 53.838 54.000 0.165 0.000 1.001 69 D CB -0.151 40.731 40.800 0.137 0.000 1.049 69 D HN 0.231 nan 8.370 nan 0.000 0.515 70 L N 3.756 124.989 121.223 0.016 0.000 2.093 70 L HA -0.032 4.308 4.340 0.000 0.000 0.208 70 L C 1.828 178.649 176.870 -0.082 0.000 1.085 70 L CA 1.219 55.943 54.840 -0.194 0.000 0.755 70 L CB -0.548 41.070 42.059 -0.735 0.000 0.904 70 L HN 0.398 nan 8.230 nan 0.000 0.435 71 L N -0.274 120.906 121.223 -0.072 0.000 2.021 71 L HA -0.268 4.072 4.340 0.000 0.000 0.215 71 L C 2.612 179.414 176.870 -0.114 0.000 1.074 71 L CA 2.748 57.520 54.840 -0.114 0.000 0.760 71 L CB -1.313 40.720 42.059 -0.044 0.000 0.889 71 L HN 0.634 nan 8.230 nan 0.000 0.433 72 T N -4.407 110.115 114.554 -0.053 0.000 2.881 72 T HA -0.218 4.133 4.350 0.000 0.000 0.270 72 T C 1.676 176.264 174.700 -0.188 0.000 1.068 72 T CA 1.682 63.710 62.100 -0.120 0.000 1.131 72 T CB -0.879 67.892 68.868 -0.163 0.000 0.871 72 T HN 0.553 nan 8.240 nan 0.000 0.479 73 H N 0.718 119.714 119.070 -0.124 0.000 2.502 73 H HA 0.346 4.903 4.556 0.001 0.000 0.283 73 H C 2.080 177.312 175.328 -0.159 0.000 1.015 73 H CA 0.639 56.613 56.048 -0.123 0.000 1.298 73 H CB -0.336 29.349 29.762 -0.128 0.000 1.411 73 H HN 0.247 nan 8.280 nan 0.000 0.556 74 L N 0.134 121.264 121.223 -0.155 0.000 1.994 74 L HA -0.197 4.143 4.340 0.000 0.000 0.208 74 L C 2.549 179.299 176.870 -0.200 0.000 1.071 74 L CA 1.666 56.315 54.840 -0.319 0.000 0.745 74 L CB -0.339 41.241 42.059 -0.800 0.000 0.892 74 L HN 0.260 nan 8.230 nan 0.000 0.431 75 E N 0.358 120.471 120.200 -0.145 0.000 2.038 75 E HA -0.176 4.174 4.350 0.000 0.000 0.195 75 E C -0.532 176.113 176.600 0.075 0.000 1.000 75 E CA 1.701 58.144 56.400 0.072 0.000 0.803 75 E CB -1.137 28.641 29.700 0.130 0.000 0.750 75 E HN 0.267 nan 8.360 nan 0.000 0.448 76 P HA -0.068 nan 4.420 nan 0.000 0.217 76 P C 1.221 178.552 177.300 0.050 0.000 1.150 76 P CA 1.641 64.762 63.100 0.036 0.000 0.832 76 P CB -0.180 31.520 31.700 0.001 0.000 0.787 77 T N -0.744 113.834 114.554 0.039 0.000 2.708 77 T HA -0.164 4.187 4.350 0.000 0.000 0.266 77 T C 1.902 176.659 174.700 0.095 0.000 1.037 77 T CA 1.564 63.689 62.100 0.040 0.000 1.146 77 T CB -1.323 67.552 68.868 0.012 0.000 0.865 77 T HN 0.128 nan 8.240 nan 0.000 0.435 78 C N 1.610 121.010 119.300 0.166 0.000 2.422 78 C HA 0.096 4.556 4.460 0.000 0.000 0.279 78 C C 3.203 178.420 174.990 0.377 0.000 1.305 78 C CA 0.246 59.481 59.018 0.362 0.000 1.757 78 C CB -1.494 26.492 27.740 0.410 0.000 1.962 78 C HN 0.659 nan 8.230 nan 0.000 0.499 79 A N 0.555 123.536 122.820 0.269 0.000 1.898 79 A HA 0.121 4.442 4.320 0.000 0.000 0.216 79 A C 2.383 180.005 177.584 0.063 0.000 1.181 79 A CA 1.889 54.030 52.037 0.174 0.000 0.620 79 A CB -0.874 18.209 19.000 0.140 0.000 0.819 79 A HN 0.542 nan 8.150 nan 0.000 0.442 80 A N -0.293 122.559 122.820 0.053 0.000 1.883 80 A HA -0.173 4.148 4.320 0.000 0.000 0.217 80 A C 2.268 179.846 177.584 -0.010 0.000 1.186 80 A CA 1.961 54.005 52.037 0.012 0.000 0.624 80 A CB -0.603 18.398 19.000 0.002 0.000 0.822 80 A HN 0.539 nan 8.150 nan 0.000 0.444 81 M N -1.318 118.281 119.600 -0.001 0.000 2.080 81 M HA -0.197 4.283 4.480 0.000 0.000 0.260 81 M C 2.219 178.490 176.300 -0.049 0.000 1.068 81 M CA 2.109 57.363 55.300 -0.077 0.000 1.109 81 M CB -0.388 32.111 32.600 -0.168 0.000 1.342 81 M HN 0.501 nan 8.290 nan 0.000 0.405 82 E N 0.667 120.874 120.200 0.012 0.000 2.110 82 E HA -0.135 4.215 4.350 0.000 0.000 0.193 82 E C 1.847 178.401 176.600 -0.078 0.000 0.988 82 E CA 1.828 58.168 56.400 -0.100 0.000 0.804 82 E CB -0.197 29.095 29.700 -0.682 0.000 0.745 82 E HN 0.413 nan 8.360 nan 0.000 0.458 83 A N 0.782 123.566 122.820 -0.060 0.000 1.902 83 A HA -0.056 4.264 4.320 0.000 0.000 0.217 83 A C 2.459 180.027 177.584 -0.026 0.000 1.181 83 A CA 2.148 54.165 52.037 -0.034 0.000 0.623 83 A CB -1.064 17.924 19.000 -0.020 0.000 0.818 83 A HN 0.391 nan 8.150 nan 0.000 0.443 84 A N -0.645 122.156 122.820 -0.032 0.000 1.902 84 A HA -0.001 4.320 4.320 0.000 0.000 0.217 84 A C 2.243 179.813 177.584 -0.023 0.000 1.181 84 A CA 1.801 53.820 52.037 -0.031 0.000 0.623 84 A CB -0.914 18.059 19.000 -0.045 0.000 0.818 84 A HN 0.380 nan 8.150 nan 0.000 0.443 85 V N -0.347 119.551 119.914 -0.025 0.000 2.295 85 V HA -0.226 3.894 4.120 0.000 0.000 0.246 85 V C 2.626 178.725 176.094 0.008 0.000 1.049 85 V CA 2.277 64.576 62.300 -0.002 0.000 1.024 85 V CB -0.703 31.137 31.823 0.027 0.000 0.648 85 V HN 0.572 nan 8.190 nan 0.000 0.447 86 R N -0.361 120.139 120.500 -0.001 0.000 2.148 86 R HA -0.145 4.195 4.340 0.000 0.000 0.227 86 R C 1.774 178.075 176.300 0.001 0.000 1.103 86 R CA 1.287 57.387 56.100 0.001 0.000 0.983 86 R CB -0.204 30.091 30.300 -0.008 0.000 0.874 86 R HN 0.455 nan 8.270 nan 0.000 0.451 87 D N -1.355 119.043 120.400 -0.003 0.000 2.363 87 D HA 0.023 4.664 4.640 0.000 0.000 0.226 87 D C 0.818 177.119 176.300 0.002 0.000 1.020 87 D CA 1.024 55.023 54.000 -0.002 0.000 0.892 87 D CB 0.402 41.199 40.800 -0.006 0.000 0.900 87 D HN 0.420 nan 8.370 nan 0.000 0.531 88 G N -1.263 107.541 108.800 0.006 0.000 2.179 88 G HA2 -0.140 3.820 3.960 0.000 0.000 0.220 88 G HA3 -0.140 3.820 3.960 0.000 0.000 0.220 88 G C 0.718 175.627 174.900 0.015 0.000 0.990 88 G CA 0.006 45.113 45.100 0.012 0.000 0.646 88 G HN 0.613 nan 8.290 nan 0.000 0.517 89 G N -0.223 108.581 108.800 0.007 0.000 2.547 89 G HA2 0.600 4.561 3.960 0.000 0.000 0.291 89 G HA3 0.600 4.561 3.960 0.000 0.000 0.291 89 G C -0.003 174.909 174.900 0.021 0.000 1.211 89 G CA 0.594 45.698 45.100 0.007 0.000 0.950 89 G HN 0.735 nan 8.290 nan 0.000 0.504 90 S N -1.744 113.978 115.700 0.036 0.000 2.593 90 S HA 0.450 4.920 4.470 0.000 0.000 0.297 90 S C -0.561 174.058 174.600 0.032 0.000 1.112 90 S CA -0.399 57.854 58.200 0.089 0.000 1.043 90 S CB 1.481 64.840 63.200 0.264 0.000 1.054 90 S HN 0.631 nan 8.310 nan 0.000 0.516 91 C N 3.021 122.337 119.300 0.028 0.000 2.303 91 C HA 0.634 5.095 4.460 0.000 0.000 0.326 91 C C -0.212 174.790 174.990 0.019 0.000 1.285 91 C CA -0.649 58.340 59.018 -0.047 0.000 1.675 91 C CB -0.040 27.594 27.740 -0.177 0.000 2.289 91 C HN 0.748 nan 8.230 nan 0.000 0.512 92 L N 5.721 126.919 121.223 -0.043 0.000 2.296 92 L HA 0.731 5.072 4.340 0.000 0.000 0.286 92 L C -0.625 176.243 176.870 -0.003 0.000 1.023 92 L CA 0.156 54.984 54.840 -0.020 0.000 0.812 92 L CB 1.284 43.240 42.059 -0.170 0.000 1.223 92 L HN 0.481 nan 8.230 nan 0.000 0.421 93 V N 6.759 126.694 119.914 0.033 0.000 2.370 93 V HA 0.467 4.587 4.120 0.000 0.000 0.283 93 V C -0.635 175.522 176.094 0.105 0.000 1.023 93 V CA -0.439 61.856 62.300 -0.009 0.000 0.857 93 V CB 0.657 32.478 31.823 -0.004 0.000 0.985 93 V HN 0.772 nan 8.190 nan 0.000 0.443 94 Y N 3.880 124.189 120.300 0.014 0.000 2.576 94 Y HA 0.897 5.447 4.550 0.001 0.000 0.346 94 Y C -0.070 175.847 175.900 0.029 0.000 1.018 94 Y CA -1.456 56.667 58.100 0.037 0.000 1.050 94 Y CB 1.248 39.733 38.460 0.041 0.000 1.280 94 Y HN 0.712 nan 8.280 nan 0.000 0.474 95 C N 0.635 120.111 119.300 0.293 0.000 3.307 95 C HA 0.569 5.030 4.460 0.000 0.000 0.350 95 C C 1.396 176.529 174.990 0.239 0.000 1.549 95 C CA -0.572 58.569 59.018 0.206 0.000 1.396 95 C CB 1.500 29.315 27.740 0.124 0.000 1.970 95 C HN 1.216 nan 8.230 nan 0.000 0.441 96 K N 1.302 121.796 120.400 0.157 0.000 2.034 96 K HA -0.236 4.085 4.320 0.000 0.000 0.214 96 K C 1.341 177.996 176.600 0.093 0.000 1.051 96 K CA 2.817 59.173 56.287 0.115 0.000 0.931 96 K CB -0.253 32.296 32.500 0.081 0.000 0.715 96 K HN 0.897 nan 8.250 nan 0.000 0.446 97 N N -1.214 117.543 118.700 0.094 0.000 2.187 97 N HA 0.062 4.802 4.740 0.000 0.000 0.212 97 N C 0.501 176.065 175.510 0.091 0.000 1.152 97 N CA 0.687 53.782 53.050 0.076 0.000 0.872 97 N CB 0.704 39.229 38.487 0.063 0.000 1.025 97 N HN 0.384 nan 8.380 nan 0.000 0.514 98 G N 0.827 109.700 108.800 0.122 0.000 2.221 98 G HA2 -0.340 3.621 3.960 0.000 0.000 0.265 98 G HA3 -0.340 3.621 3.960 0.000 0.000 0.265 98 G C 0.689 175.668 174.900 0.131 0.000 1.041 98 G CA 0.763 45.945 45.100 0.136 0.000 0.807 98 G HN 0.491 nan 8.290 nan 0.000 0.502 99 R N -0.720 119.858 120.500 0.130 0.000 1.933 99 R HA 0.358 4.699 4.340 0.000 0.000 0.167 99 R C 2.603 179.005 176.300 0.169 0.000 1.823 99 R CA 0.613 56.794 56.100 0.135 0.000 1.418 99 R CB -0.793 29.568 30.300 0.103 0.000 1.174 99 R HN 0.287 nan 8.270 nan 0.000 0.476 100 S N 0.625 116.426 115.700 0.168 0.000 2.341 100 S HA -0.014 4.456 4.470 0.000 0.000 0.216 100 S C 2.024 176.808 174.600 0.307 0.000 1.034 100 S CA 0.760 59.092 58.200 0.220 0.000 0.964 100 S CB 0.047 63.343 63.200 0.160 0.000 0.882 100 S HN 0.156 nan 8.310 nan 0.000 0.469 101 R N 1.063 121.734 120.500 0.285 0.000 2.062 101 R HA -0.041 4.300 4.340 0.000 0.000 0.231 101 R C 2.853 179.215 176.300 0.104 0.000 1.136 101 R CA 1.805 58.034 56.100 0.214 0.000 0.948 101 R CB -0.575 29.821 30.300 0.159 0.000 0.845 101 R HN 0.647 nan 8.270 nan 0.000 0.430 102 S N 0.728 116.499 115.700 0.117 0.000 2.382 102 S HA -0.098 4.372 4.470 0.000 0.000 0.228 102 S C 2.238 176.922 174.600 0.139 0.000 1.027 102 S CA 0.968 59.230 58.200 0.103 0.000 0.991 102 S CB -0.246 63.033 63.200 0.132 0.000 0.823 102 S HN 0.372 nan 8.310 nan 0.000 0.469 103 A N 2.270 125.205 122.820 0.192 0.000 1.902 103 A HA 0.284 4.604 4.320 0.000 0.000 0.217 103 A C 2.558 180.301 177.584 0.265 0.000 1.181 103 A CA 1.798 53.992 52.037 0.262 0.000 0.623 103 A CB -1.496 17.712 19.000 0.346 0.000 0.818 103 A HN 0.850 nan 8.150 nan 0.000 0.443 104 A N -0.636 122.311 122.820 0.212 0.000 1.902 104 A HA 0.018 4.339 4.320 0.000 0.000 0.217 104 A C 2.235 179.858 177.584 0.064 0.000 1.181 104 A CA 1.785 53.908 52.037 0.142 0.000 0.623 104 A CB -0.887 18.156 19.000 0.072 0.000 0.818 104 A HN 0.380 nan 8.150 nan 0.000 0.443 105 V N -0.854 119.077 119.914 0.028 0.000 2.307 105 V HA -0.299 3.822 4.120 0.000 0.000 0.245 105 V C 2.654 178.815 176.094 0.111 0.000 1.045 105 V CA 1.969 64.280 62.300 0.018 0.000 1.024 105 V CB -1.095 30.709 31.823 -0.031 0.000 0.651 105 V HN 0.707 nan 8.190 nan 0.000 0.449 106 C N -0.111 119.270 119.300 0.135 0.000 2.413 106 C HA -0.177 4.284 4.460 0.000 0.000 0.276 106 C C 2.989 178.127 174.990 0.247 0.000 1.248 106 C CA 1.766 60.894 59.018 0.183 0.000 1.742 106 C CB -1.321 26.513 27.740 0.156 0.000 2.017 106 C HN 0.637 nan 8.230 nan 0.000 0.481 107 T N 1.189 115.887 114.554 0.239 0.000 2.708 107 T HA -0.130 4.220 4.350 0.000 0.000 0.266 107 T C 2.151 176.974 174.700 0.205 0.000 1.037 107 T CA 1.682 63.933 62.100 0.251 0.000 1.146 107 T CB -0.476 68.580 68.868 0.313 0.000 0.865 107 T HN 0.650 nan 8.240 nan 0.000 0.435 108 A N 0.714 123.640 122.820 0.178 0.000 1.908 108 A HA -0.153 4.168 4.320 0.000 0.000 0.218 108 A C 2.111 179.850 177.584 0.258 0.000 1.181 108 A CA 1.859 54.021 52.037 0.210 0.000 0.627 108 A CB -1.124 17.910 19.000 0.056 0.000 0.818 108 A HN 0.626 nan 8.150 nan 0.000 0.445 109 Y N 0.436 120.829 120.300 0.154 0.000 2.181 109 Y HA -0.150 4.401 4.550 0.001 0.000 0.288 109 Y C 1.933 177.941 175.900 0.180 0.000 1.146 109 Y CA 1.862 60.075 58.100 0.187 0.000 1.164 109 Y CB -0.276 38.277 38.460 0.155 0.000 0.982 109 Y HN 0.216 nan 8.280 nan 0.000 0.515 110 L N -0.541 120.785 121.223 0.172 0.000 2.083 110 L HA -0.268 4.072 4.340 0.000 0.000 0.209 110 L C 2.513 179.417 176.870 0.057 0.000 1.083 110 L CA 1.563 56.486 54.840 0.139 0.000 0.752 110 L CB -0.493 41.718 42.059 0.253 0.000 0.899 110 L HN 0.343 nan 8.230 nan 0.000 0.433 111 M N -1.003 118.623 119.600 0.043 0.000 2.132 111 M HA -0.180 4.300 4.480 0.000 0.000 0.263 111 M C 2.444 178.635 176.300 -0.182 0.000 1.065 111 M CA 1.399 56.675 55.300 -0.039 0.000 1.122 111 M CB -0.312 32.269 32.600 -0.032 0.000 1.365 111 M HN 0.089 nan 8.290 nan 0.000 0.411 112 R N -0.223 120.140 120.500 -0.228 0.000 2.090 112 R HA -0.071 4.269 4.340 0.000 0.000 0.228 112 R C 1.474 177.378 176.300 -0.660 0.000 1.110 112 R CA 1.676 57.507 56.100 -0.448 0.000 0.973 112 R CB -0.259 29.819 30.300 -0.371 0.000 0.869 112 R HN 0.428 nan 8.270 nan 0.000 0.440 113 H N -1.465 117.382 119.070 -0.373 0.000 3.170 113 H HA 0.362 4.918 4.556 0.000 0.000 0.264 113 H C 0.559 175.691 175.328 -0.327 0.000 1.113 113 H CA -0.030 55.780 56.048 -0.398 0.000 1.194 113 H CB 0.957 30.349 29.762 -0.615 0.000 1.553 113 H HN 0.014 nan 8.280 nan 0.000 0.538 114 R N 0.053 120.420 120.500 -0.222 0.000 2.476 114 R HA 0.209 4.549 4.340 0.000 0.000 0.276 114 R C 0.926 176.962 176.300 -0.441 0.000 0.941 114 R CA 0.383 56.359 56.100 -0.206 0.000 1.088 114 R CB 0.786 31.080 30.300 -0.010 0.000 1.216 114 R HN 0.375 nan 8.270 nan 0.000 0.533 115 G N 1.799 110.401 108.800 -0.331 0.000 2.143 115 G HA2 -0.251 3.709 3.960 0.000 0.000 0.248 115 G HA3 -0.251 3.709 3.960 0.000 0.000 0.248 115 G C -0.047 174.661 174.900 -0.320 0.000 0.991 115 G CA 0.192 45.105 45.100 -0.312 0.000 0.689 115 G HN 0.368 nan 8.290 nan 0.000 0.522 116 H N 0.788 119.830 119.070 -0.048 0.000 2.481 116 H HA 0.548 5.104 4.556 0.000 0.000 0.339 116 H C 1.127 176.441 175.328 -0.023 0.000 1.131 116 H CA 0.185 56.222 56.048 -0.018 0.000 1.301 116 H CB 1.486 31.254 29.762 0.010 0.000 1.476 116 H HN 0.473 nan 8.280 nan 0.000 0.529 117 S N 1.737 117.510 115.700 0.123 0.000 2.589 117 S HA -0.031 4.439 4.470 0.000 0.000 0.265 117 S C 1.545 176.196 174.600 0.086 0.000 1.342 117 S CA -0.699 57.539 58.200 0.063 0.000 1.005 117 S CB 0.831 64.068 63.200 0.062 0.000 0.909 117 S HN 0.533 nan 8.310 nan 0.000 0.555 118 L N 0.991 122.235 121.223 0.034 0.000 2.021 118 L HA -0.142 4.199 4.340 0.000 0.000 0.215 118 L C 1.844 178.823 176.870 0.183 0.000 1.074 118 L CA 2.228 57.080 54.840 0.021 0.000 0.760 118 L CB -1.285 40.681 42.059 -0.156 0.000 0.889 118 L HN 0.787 nan 8.230 nan 0.000 0.433 119 D N -0.930 119.596 120.400 0.211 0.000 2.117 119 D HA -0.203 4.437 4.640 0.000 0.000 0.197 119 D C 2.319 178.759 176.300 0.232 0.000 0.987 119 D CA 1.247 55.427 54.000 0.301 0.000 0.829 119 D CB -0.118 40.816 40.800 0.223 0.000 0.961 119 D HN 0.222 nan 8.370 nan 0.000 0.460 120 R N 1.057 121.646 120.500 0.148 0.000 2.075 120 R HA 0.020 4.360 4.340 0.000 0.000 0.232 120 R C 2.008 178.317 176.300 0.015 0.000 1.126 120 R CA 1.581 57.723 56.100 0.070 0.000 0.963 120 R CB -0.708 29.639 30.300 0.079 0.000 0.858 120 R HN 0.080 nan 8.270 nan 0.000 0.435 121 A N -0.258 122.617 122.820 0.091 0.000 1.877 121 A HA -0.161 4.159 4.320 0.000 0.000 0.216 121 A C 2.136 179.823 177.584 0.171 0.000 1.186 121 A CA 1.518 53.612 52.037 0.095 0.000 0.620 121 A CB -0.907 18.197 19.000 0.175 0.000 0.822 121 A HN 0.473 nan 8.150 nan 0.000 0.443 122 F N 0.742 120.785 119.950 0.154 0.000 2.186 122 F HA -0.162 4.365 4.527 0.000 0.000 0.299 122 F C 2.487 178.360 175.800 0.120 0.000 1.090 122 F CA 1.980 60.106 58.000 0.211 0.000 1.307 122 F CB -0.323 38.935 39.000 0.430 0.000 1.019 122 F HN 0.389 nan 8.300 nan 0.000 0.489 123 Q N 0.636 120.396 119.800 -0.066 0.000 2.112 123 Q HA -0.258 4.083 4.340 0.000 0.000 0.206 123 Q C 2.149 178.026 176.000 -0.204 0.000 0.987 123 Q CA 2.329 58.025 55.803 -0.179 0.000 0.858 123 Q CB -0.461 28.249 28.738 -0.046 0.000 0.905 123 Q HN 0.529 nan 8.270 nan 0.000 0.420 124 M N -0.318 119.194 119.600 -0.146 0.000 2.117 124 M HA -0.165 4.315 4.480 0.000 0.000 0.262 124 M C 2.323 178.552 176.300 -0.119 0.000 1.065 124 M CA 1.365 56.586 55.300 -0.131 0.000 1.114 124 M CB -0.204 32.309 32.600 -0.144 0.000 1.361 124 M HN 0.011 nan 8.290 nan 0.000 0.408 125 V N 0.301 120.145 119.914 -0.118 0.000 2.261 125 V HA -0.273 3.847 4.120 0.000 0.000 0.246 125 V C 2.339 178.328 176.094 -0.176 0.000 1.047 125 V CA 1.947 64.198 62.300 -0.083 0.000 1.015 125 V CB -0.696 31.148 31.823 0.037 0.000 0.642 125 V HN 0.375 nan 8.190 nan 0.000 0.446 126 K N 0.675 120.824 120.400 -0.419 0.000 2.063 126 K HA -0.159 4.161 4.320 0.000 0.000 0.208 126 K C 2.298 178.785 176.600 -0.189 0.000 1.048 126 K CA 1.930 57.983 56.287 -0.389 0.000 0.928 126 K CB -0.570 31.554 32.500 -0.626 0.000 0.713 126 K HN 0.437 nan 8.250 nan 0.000 0.442 127 S N -0.123 115.479 115.700 -0.163 0.000 2.382 127 S HA -0.120 4.350 4.470 0.000 0.000 0.228 127 S C 1.937 176.502 174.600 -0.058 0.000 1.027 127 S CA 1.127 59.270 58.200 -0.094 0.000 0.991 127 S CB -0.319 62.830 63.200 -0.085 0.000 0.823 127 S HN 0.520 nan 8.310 nan 0.000 0.469 128 A N 0.607 123.397 122.820 -0.051 0.000 1.970 128 A HA 0.170 4.490 4.320 0.000 0.000 0.216 128 A C 1.381 178.970 177.584 0.008 0.000 1.170 128 A CA 0.605 52.635 52.037 -0.012 0.000 0.645 128 A CB 0.008 19.008 19.000 0.000 0.000 0.816 128 A HN 0.350 nan 8.150 nan 0.000 0.447 129 R N -0.756 119.741 120.500 -0.006 0.000 2.797 129 R HA 0.283 4.624 4.340 0.000 0.000 0.274 129 R C -2.671 173.628 176.300 -0.002 0.000 1.652 129 R CA -1.336 54.775 56.100 0.018 0.000 1.175 129 R CB 1.052 31.387 30.300 0.058 0.000 1.283 129 R HN 0.001 nan 8.270 nan 0.000 0.513 130 P HA -0.187 nan 4.420 nan 0.000 0.217 130 P C 1.186 178.495 177.300 0.016 0.000 1.148 130 P CA 1.191 64.282 63.100 -0.015 0.000 0.828 130 P CB 0.212 31.905 31.700 -0.010 0.000 0.783 131 V N -4.048 115.887 119.914 0.036 0.000 3.510 131 V HA 0.236 4.356 4.120 0.000 0.000 0.270 131 V C 1.005 177.158 176.094 0.099 0.000 1.201 131 V CA 0.151 62.486 62.300 0.058 0.000 1.166 131 V CB -1.910 29.944 31.823 0.051 0.000 0.825 131 V HN 0.003 nan 8.190 nan 0.000 0.484 132 A N 1.213 124.101 122.820 0.114 0.000 2.548 132 A HA 0.366 4.686 4.320 0.000 0.000 0.247 132 A C 0.443 178.219 177.584 0.320 0.000 1.067 132 A CA 0.576 52.735 52.037 0.203 0.000 0.757 132 A CB -0.252 18.860 19.000 0.186 0.000 0.996 132 A HN 0.778 nan 8.150 nan 0.000 0.504 133 E N 3.422 123.799 120.200 0.294 0.000 2.639 133 E HA 0.250 4.600 4.350 0.000 0.000 0.378 133 E C -3.009 173.664 176.600 0.122 0.000 1.002 133 E CA -1.429 55.093 56.400 0.203 0.000 0.747 133 E CB 1.128 30.896 29.700 0.114 0.000 1.571 133 E HN 0.428 nan 8.360 nan 0.000 0.382 134 P HA 0.003 nan 4.420 nan 0.000 0.265 134 P C -0.546 176.804 177.300 0.083 0.000 1.193 134 P CA -0.081 63.140 63.100 0.202 0.000 0.765 134 P CB 0.338 32.210 31.700 0.287 0.000 0.823 135 N N 2.470 121.171 118.700 0.002 0.000 2.340 135 N HA -0.042 4.698 4.740 0.000 0.000 0.236 135 N C 0.750 176.240 175.510 -0.033 0.000 1.296 135 N CA 0.085 53.058 53.050 -0.128 0.000 0.896 135 N CB -0.086 38.200 38.487 -0.333 0.000 1.127 135 N HN 0.277 nan 8.380 nan 0.000 0.442 136 L N -0.403 120.795 121.223 -0.041 0.000 2.275 136 L HA -0.000 4.340 4.340 0.000 0.000 0.215 136 L C 2.323 179.256 176.870 0.105 0.000 1.119 136 L CA 1.254 56.123 54.840 0.048 0.000 0.790 136 L CB -0.822 41.236 42.059 -0.001 0.000 0.919 136 L HN 0.913 nan 8.230 nan 0.000 0.443 137 G N -0.160 108.650 108.800 0.016 0.000 2.404 137 G HA2 -0.236 3.724 3.960 0.000 0.000 0.215 137 G HA3 -0.236 3.724 3.960 0.000 0.000 0.215 137 G C 1.323 176.365 174.900 0.237 0.000 1.174 137 G CA 0.249 45.388 45.100 0.065 0.000 0.780 137 G HN 0.150 nan 8.290 nan 0.000 0.537 138 F N -0.120 119.878 119.950 0.081 0.000 2.171 138 F HA 0.067 4.594 4.527 0.000 0.000 0.300 138 F C 2.325 178.179 175.800 0.090 0.000 1.090 138 F CA -0.492 57.550 58.000 0.071 0.000 1.293 138 F CB -0.955 38.089 39.000 0.074 0.000 1.013 138 F HN 0.300 nan 8.300 nan 0.000 0.486 139 W N 1.086 122.460 121.300 0.125 0.000 2.358 139 W HA -0.194 4.467 4.660 0.000 0.000 0.303 139 W C 2.291 178.831 176.519 0.035 0.000 1.208 139 W CA 1.999 59.356 57.345 0.020 0.000 1.274 139 W CB -0.307 29.120 29.460 -0.056 0.000 1.138 139 W HN 0.025 nan 8.180 nan 0.000 0.515 140 A N 0.627 123.533 122.820 0.143 0.000 1.902 140 A HA -0.274 4.047 4.320 0.000 0.000 0.217 140 A C 1.880 179.460 177.584 -0.007 0.000 1.181 140 A CA 1.943 54.008 52.037 0.048 0.000 0.623 140 A CB -1.001 18.055 19.000 0.093 0.000 0.818 140 A HN 0.511 nan 8.150 nan 0.000 0.443 141 Q N -0.491 119.334 119.800 0.041 0.000 2.124 141 Q HA -0.058 4.282 4.340 0.000 0.000 0.202 141 Q C 2.035 178.015 176.000 -0.035 0.000 0.977 141 Q CA 1.303 57.118 55.803 0.020 0.000 0.850 141 Q CB -0.322 28.449 28.738 0.054 0.000 0.901 141 Q HN 0.672 nan 8.270 nan 0.000 0.429 142 L N 0.462 121.622 121.223 -0.105 0.000 2.131 142 L HA -0.239 4.102 4.340 0.000 0.000 0.210 142 L C 2.408 179.161 176.870 -0.196 0.000 1.092 142 L CA 1.223 55.965 54.840 -0.164 0.000 0.759 142 L CB -0.301 41.558 42.059 -0.332 0.000 0.903 142 L HN 0.301 nan 8.230 nan 0.000 0.435 143 Q N -0.263 119.368 119.800 -0.282 0.000 2.119 143 Q HA -0.239 4.101 4.340 0.000 0.000 0.201 143 Q C 2.213 178.158 176.000 -0.092 0.000 0.972 143 Q CA 1.346 57.018 55.803 -0.219 0.000 0.847 143 Q CB -0.027 28.586 28.738 -0.209 0.000 0.903 143 Q HN 0.358 nan 8.270 nan 0.000 0.433 144 K N -0.092 120.282 120.400 -0.043 0.000 2.057 144 K HA -0.213 4.107 4.320 0.000 0.000 0.207 144 K C 1.996 178.623 176.600 0.045 0.000 1.049 144 K CA 1.109 57.397 56.287 0.002 0.000 0.931 144 K CB -0.143 32.369 32.500 0.020 0.000 0.714 144 K HN 0.129 nan 8.250 nan 0.000 0.440 145 Y N 1.993 122.237 120.300 -0.093 0.000 2.181 145 Y HA -0.210 4.341 4.550 0.001 0.000 0.288 145 Y C 2.146 177.988 175.900 -0.096 0.000 1.146 145 Y CA 1.961 60.008 58.100 -0.088 0.000 1.164 145 Y CB -0.349 38.054 38.460 -0.094 0.000 0.982 145 Y HN 0.228 nan 8.280 nan 0.000 0.515 146 E N -0.694 119.443 120.200 -0.104 0.000 2.085 146 E HA -0.272 4.078 4.350 0.000 0.000 0.194 146 E C 2.052 178.553 176.600 -0.164 0.000 0.994 146 E CA 1.559 57.849 56.400 -0.183 0.000 0.801 146 E CB 0.013 29.632 29.700 -0.136 0.000 0.743 146 E HN 0.468 nan 8.360 nan 0.000 0.453 147 Q N -0.240 119.495 119.800 -0.108 0.000 2.119 147 Q HA -0.091 4.249 4.340 0.000 0.000 0.201 147 Q C 2.253 178.196 176.000 -0.095 0.000 0.972 147 Q CA 1.665 57.418 55.803 -0.084 0.000 0.847 147 Q CB -0.400 28.306 28.738 -0.052 0.000 0.903 147 Q HN 0.333 nan 8.270 nan 0.000 0.433 148 T N 1.959 116.450 114.554 -0.105 0.000 2.708 148 T HA -0.058 4.293 4.350 0.000 0.000 0.266 148 T C 2.092 176.689 174.700 -0.172 0.000 1.037 148 T CA 0.776 62.812 62.100 -0.106 0.000 1.146 148 T CB -0.245 68.588 68.868 -0.059 0.000 0.865 148 T HN 0.169 nan 8.240 nan 0.000 0.435 149 L N 0.797 121.846 121.223 -0.290 0.000 2.042 149 L HA -0.196 4.144 4.340 0.000 0.000 0.210 149 L C 2.930 179.684 176.870 -0.194 0.000 1.076 149 L CA 1.526 56.181 54.840 -0.309 0.000 0.749 149 L CB -0.719 41.078 42.059 -0.437 0.000 0.893 149 L HN 0.355 nan 8.230 nan 0.000 0.432 150 Q N -0.179 119.527 119.800 -0.157 0.000 2.050 150 Q HA -0.208 4.133 4.340 0.000 0.000 0.202 150 Q C 2.462 178.410 176.000 -0.087 0.000 0.980 150 Q CA 1.716 57.454 55.803 -0.108 0.000 0.840 150 Q CB -0.320 28.366 28.738 -0.087 0.000 0.898 150 Q HN 0.565 nan 8.270 nan 0.000 0.424 151 A N 0.934 123.705 122.820 -0.081 0.000 1.978 151 A HA -0.234 4.086 4.320 0.000 0.000 0.220 151 A C 1.802 179.348 177.584 -0.064 0.000 1.170 151 A CA 1.457 53.457 52.037 -0.062 0.000 0.636 151 A CB -0.357 18.612 19.000 -0.053 0.000 0.810 151 A HN 0.363 nan 8.150 nan 0.000 0.448 152 Q N -1.973 117.777 119.800 -0.083 0.000 2.444 152 Q HA 0.368 4.709 4.340 0.000 0.000 0.206 152 Q C 0.896 176.848 176.000 -0.079 0.000 0.948 152 Q CA 0.411 56.166 55.803 -0.079 0.000 0.946 152 Q CB -0.030 28.649 28.738 -0.097 0.000 1.027 152 Q HN 0.918 nan 8.270 nan 0.000 0.513 153 A N 0.030 122.801 122.820 -0.082 0.000 2.899 153 A HA -0.239 4.082 4.320 0.000 0.000 0.257 153 A C 1.023 178.553 177.584 -0.090 0.000 1.335 153 A CA 0.976 52.968 52.037 -0.075 0.000 0.924 153 A CB -2.280 16.686 19.000 -0.056 0.000 1.105 153 A HN 0.487 nan 8.150 nan 0.000 0.765 154 I N -1.263 119.236 120.570 -0.119 0.000 2.333 154 I HA 0.058 4.228 4.170 0.000 0.000 0.246 154 I C 1.150 177.177 176.117 -0.149 0.000 1.106 154 I CA 1.044 62.257 61.300 -0.146 0.000 1.411 154 I CB -0.030 37.850 38.000 -0.199 0.000 1.082 154 I HN 0.426 nan 8.210 nan 0.000 0.420 155 L N 1.015 122.148 121.223 -0.149 0.000 2.334 155 L HA 0.414 4.755 4.340 0.000 0.000 0.273 155 L C -2.384 174.430 176.870 -0.094 0.000 1.013 155 L CA -1.949 52.815 54.840 -0.127 0.000 0.816 155 L CB 1.437 43.413 42.059 -0.139 0.000 1.278 155 L HN -0.195 nan 8.230 nan 0.000 0.431 156 P HA 0.300 nan 4.420 nan 0.000 0.276 156 P C -0.234 177.037 177.300 -0.048 0.000 1.244 156 P CA -0.570 62.497 63.100 -0.055 0.000 0.801 156 P CB 0.960 32.633 31.700 -0.044 0.000 1.006 157 R N 0.302 120.778 120.500 -0.039 0.000 2.073 157 R HA -0.015 4.325 4.340 0.000 0.000 0.229 157 R C 0.453 176.741 176.300 -0.021 0.000 1.120 157 R CA 0.768 56.849 56.100 -0.031 0.000 0.967 157 R CB -0.682 29.602 30.300 -0.027 0.000 0.862 157 R HN 0.595 nan 8.270 nan 0.000 0.436 158 E N 0.000 120.189 120.200 -0.018 0.000 2.725 158 E HA 0.000 4.350 4.350 0.000 0.000 0.291 158 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 158 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 158 E HN 0.000 nan 8.360 nan 0.000 0.440