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 3gwc_1_F DATA FIRST_RESID 3 DATA SEQUENCE ETAPLRVQLI AKTDFLAPPD VPWTTDADGG PALVEFAGRA CYQSWSKPNP DATA SEQUENCE KTATNAGYLR HIIDVGHFSV LEHASVSFYI TGISRSCTHE LIRHRHFSYS DATA SEQUENCE QLSQRYVPEK DSRVVVPPGM EDDADLRHIL TEAADAARAT YSELLAKLEA DATA SEQUENCE KFADQPNAIL RRKQARQAAR AVLPNATETR IVVTGNYRAW RHFIAMRASE DATA SEQUENCE HADVEIRRLA IECLRQLAAV APAVFADFEV TTLADGTEVA TS 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.590 176.600 -0.016 0.000 1.382 3 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 3 E CB 0.000 29.694 29.700 -0.011 0.000 0.812 4 T N -0.503 114.043 114.554 -0.012 0.000 2.902 4 T HA 0.824 5.174 4.350 0.000 0.000 0.283 4 T C -0.217 174.474 174.700 -0.016 0.000 1.009 4 T CA -0.243 61.848 62.100 -0.015 0.000 1.051 4 T CB 1.958 70.819 68.868 -0.012 0.000 0.999 4 T HN 0.180 nan 8.240 nan 0.000 0.474 5 A N 4.196 127.003 122.820 -0.021 0.000 2.291 5 A HA 0.748 5.068 4.320 0.000 0.000 0.311 5 A C -2.524 175.043 177.584 -0.028 0.000 1.224 5 A CA -1.763 50.260 52.037 -0.025 0.000 0.821 5 A CB 0.526 19.508 19.000 -0.030 0.000 1.172 5 A HN 0.767 nan 8.150 nan 0.000 0.494 6 P HA 0.346 nan 4.420 nan 0.000 0.279 6 P C -0.457 176.819 177.300 -0.041 0.000 1.252 6 P CA -0.594 62.488 63.100 -0.030 0.000 0.811 6 P CB 0.975 32.660 31.700 -0.024 0.000 1.035 7 L N 2.429 123.625 121.223 -0.045 0.000 2.477 7 L HA 0.226 4.566 4.340 0.000 0.000 0.272 7 L C 0.402 177.233 176.870 -0.064 0.000 1.157 7 L CA 0.488 55.293 54.840 -0.059 0.000 0.889 7 L CB -0.511 41.514 42.059 -0.057 0.000 1.158 7 L HN 0.401 nan 8.230 nan 0.000 0.473 8 R N 4.076 124.527 120.500 -0.080 0.000 2.476 8 R HA 0.664 5.005 4.340 0.000 0.000 0.305 8 R C -1.864 174.378 176.300 -0.098 0.000 0.965 8 R CA -0.671 55.384 56.100 -0.076 0.000 0.867 8 R CB 1.499 31.764 30.300 -0.059 0.000 1.176 8 R HN 0.529 nan 8.270 nan 0.000 0.447 9 V N 5.037 124.896 119.914 -0.092 0.000 2.384 9 V HA 0.337 4.457 4.120 0.000 0.000 0.287 9 V C -0.515 175.584 176.094 0.009 0.000 1.020 9 V CA -0.622 61.613 62.300 -0.109 0.000 0.850 9 V CB 1.594 33.249 31.823 -0.280 0.000 0.987 9 V HN 0.774 nan 8.190 nan 0.000 0.436 10 Q N 3.905 123.789 119.800 0.141 0.000 2.333 10 Q HA 0.519 4.860 4.340 0.000 0.000 0.268 10 Q C -0.734 175.478 176.000 0.353 0.000 1.007 10 Q CA -0.621 55.309 55.803 0.212 0.000 0.810 10 Q CB 2.949 31.804 28.738 0.195 0.000 1.264 10 Q HN 0.693 nan 8.270 nan 0.000 0.452 11 L N 5.221 126.630 121.223 0.311 0.000 2.418 11 L HA 0.173 4.513 4.340 0.000 0.000 0.274 11 L C 0.545 177.431 176.870 0.027 0.000 1.135 11 L CA 0.306 55.205 54.840 0.097 0.000 0.870 11 L CB 0.296 42.368 42.059 0.022 0.000 1.154 11 L HN 0.805 nan 8.230 nan 0.000 0.462 12 I N 2.127 122.686 120.570 -0.019 0.000 4.227 12 I HA 0.591 4.762 4.170 0.000 0.000 0.334 12 I C 0.217 176.318 176.117 -0.027 0.000 1.341 12 I CA -0.160 61.144 61.300 0.006 0.000 1.123 12 I CB 0.524 38.553 38.000 0.047 0.000 1.097 12 I HN 0.529 nan 8.210 nan 0.000 0.399 13 A N 1.834 124.609 122.820 -0.074 0.000 2.589 13 A HA 0.754 5.074 4.320 0.000 0.000 0.296 13 A C -0.759 176.786 177.584 -0.066 0.000 1.062 13 A CA -0.586 51.422 52.037 -0.049 0.000 0.686 13 A CB 1.616 20.602 19.000 -0.023 0.000 1.282 13 A HN 0.373 nan 8.150 nan 0.000 0.404 14 K N -0.470 119.918 120.400 -0.020 0.000 2.228 14 K HA 0.786 5.107 4.320 0.000 0.000 0.261 14 K C -1.055 175.564 176.600 0.031 0.000 0.941 14 K CA -0.746 55.546 56.287 0.009 0.000 0.792 14 K CB 0.959 33.475 32.500 0.027 0.000 1.495 14 K HN 0.416 nan 8.250 nan 0.000 0.387 15 T N 1.218 115.806 114.554 0.056 0.000 2.795 15 T HA 0.289 4.639 4.350 0.000 0.000 0.282 15 T C -1.270 173.487 174.700 0.096 0.000 0.980 15 T CA -0.512 61.627 62.100 0.066 0.000 1.012 15 T CB 0.987 69.889 68.868 0.057 0.000 0.936 15 T HN 0.333 nan 8.240 nan 0.000 0.457 16 D N 1.843 122.298 120.400 0.091 0.000 2.198 16 D HA 0.485 5.125 4.640 0.000 0.000 0.245 16 D C -0.936 175.465 176.300 0.169 0.000 1.079 16 D CA -0.241 53.822 54.000 0.106 0.000 0.854 16 D CB 0.860 41.691 40.800 0.052 0.000 1.148 16 D HN 0.341 nan 8.370 nan 0.000 0.456 17 F N 3.038 122.995 119.950 0.012 0.000 2.520 17 F HA 0.584 5.111 4.527 0.000 0.000 0.322 17 F C -1.798 173.989 175.800 -0.021 0.000 1.103 17 F CA -1.162 56.837 58.000 -0.001 0.000 0.926 17 F CB 1.222 40.245 39.000 0.039 0.000 1.154 17 F HN 0.124 nan 8.300 nan 0.000 0.453 18 L N 5.848 126.517 121.223 -0.924 0.000 2.446 18 L HA 0.769 5.109 4.340 0.000 0.000 0.268 18 L C -0.810 175.385 176.870 -1.126 0.000 0.975 18 L CA -0.474 53.878 54.840 -0.813 0.000 0.848 18 L CB 1.082 42.907 42.059 -0.388 0.000 1.225 18 L HN 0.819 nan 8.230 nan 0.000 0.410 19 A N 6.715 128.875 122.820 -1.100 0.000 2.531 19 A HA 0.534 4.854 4.320 0.000 0.000 0.236 19 A C -2.258 175.071 177.584 -0.425 0.000 1.062 19 A CA -0.562 51.069 52.037 -0.678 0.000 0.760 19 A CB -0.743 18.201 19.000 -0.092 0.000 0.995 19 A HN 0.594 nan 8.150 nan 0.000 0.501 20 P HA 0.208 nan 4.420 nan 0.000 0.280 20 P C -2.143 175.072 177.300 -0.142 0.000 1.244 20 P CA -1.453 61.506 63.100 -0.235 0.000 0.784 20 P CB 0.709 32.291 31.700 -0.198 0.000 0.913 21 P HA -0.147 nan 4.420 nan 0.000 0.222 21 P C 0.702 177.957 177.300 -0.074 0.000 1.147 21 P CA 1.216 64.264 63.100 -0.086 0.000 0.790 21 P CB -0.000 31.653 31.700 -0.077 0.000 0.780 22 D N -0.216 120.139 120.400 -0.075 0.000 2.363 22 D HA -0.015 4.625 4.640 0.000 0.000 0.226 22 D C 0.468 176.694 176.300 -0.123 0.000 1.020 22 D CA 0.111 54.068 54.000 -0.072 0.000 0.892 22 D CB -0.488 40.284 40.800 -0.047 0.000 0.900 22 D HN 0.038 nan 8.370 nan 0.000 0.531 23 V N 2.624 122.431 119.914 -0.179 0.000 2.370 23 V HA 0.261 4.381 4.120 0.000 0.000 0.279 23 V C -2.117 173.814 176.094 -0.271 0.000 1.029 23 V CA -1.457 60.595 62.300 -0.413 0.000 0.870 23 V CB 1.659 33.141 31.823 -0.568 0.000 0.984 23 V HN 0.016 nan 8.190 nan 0.000 0.451 24 P HA 0.212 nan 4.420 nan 0.000 0.238 24 P C -0.986 176.396 177.300 0.137 0.000 1.794 24 P CA 0.027 63.106 63.100 -0.034 0.000 1.088 24 P CB -0.174 31.535 31.700 0.016 0.000 1.923 25 W N 2.806 124.059 121.300 -0.079 0.000 3.571 25 W HA 0.470 5.130 4.660 0.000 0.000 0.294 25 W C -1.488 175.061 176.519 0.051 0.000 1.257 25 W CA -0.080 57.294 57.345 0.048 0.000 1.206 25 W CB 1.482 31.019 29.460 0.129 0.000 1.325 25 W HN 0.191 nan 8.180 nan 0.000 0.546 26 T N 1.353 115.441 114.554 -0.777 0.000 2.841 26 T HA 0.848 5.199 4.350 0.000 0.000 0.296 26 T C -1.054 172.911 174.700 -1.224 0.000 1.166 26 T CA -0.664 60.865 62.100 -0.952 0.000 1.007 26 T CB 1.995 70.621 68.868 -0.404 0.000 1.253 26 T HN 0.611 nan 8.240 nan 0.000 0.511 27 T N -0.013 114.044 114.554 -0.830 0.000 2.792 27 T HA 0.442 4.792 4.350 0.000 0.000 0.303 27 T C -1.445 173.149 174.700 -0.175 0.000 1.310 27 T CA -0.545 61.305 62.100 -0.417 0.000 1.007 27 T CB 1.530 70.252 68.868 -0.242 0.000 1.335 27 T HN 0.853 nan 8.240 nan 0.000 0.504 28 D N 1.305 121.669 120.400 -0.061 0.000 3.134 28 D HA 0.538 5.178 4.640 0.000 0.000 0.248 28 D C -0.035 176.281 176.300 0.026 0.000 1.273 28 D CA -0.392 53.598 54.000 -0.016 0.000 0.904 28 D CB -0.219 40.583 40.800 0.003 0.000 1.089 28 D HN 0.708 nan 8.370 nan 0.000 0.478 29 A N 0.676 123.518 122.820 0.038 0.000 2.566 29 A HA 0.571 4.891 4.320 0.000 0.000 0.290 29 A C -1.628 176.023 177.584 0.112 0.000 1.071 29 A CA -0.817 51.268 52.037 0.079 0.000 0.658 29 A CB 1.556 20.617 19.000 0.102 0.000 1.285 29 A HN 0.276 nan 8.150 nan 0.000 0.427 30 D N -0.880 119.600 120.400 0.133 0.000 2.801 30 D HA 0.747 5.388 4.640 0.000 0.000 0.277 30 D C 0.763 177.176 176.300 0.188 0.000 1.125 30 D CA 0.398 54.514 54.000 0.194 0.000 1.102 30 D CB 0.302 41.191 40.800 0.149 0.000 1.400 30 D HN 2.087 nan 8.370 nan 0.000 0.601 31 G N -1.081 107.857 108.800 0.231 0.000 2.578 31 G HA2 -0.128 3.832 3.960 0.000 0.000 0.275 31 G HA3 -0.128 3.832 3.960 0.000 0.000 0.275 31 G C 1.042 176.031 174.900 0.149 0.000 1.271 31 G CA 1.183 46.399 45.100 0.194 0.000 0.941 31 G HN 1.218 nan 8.290 nan 0.000 0.564 32 G N 0.334 109.230 108.800 0.159 0.000 2.440 32 G HA2 0.039 3.999 3.960 0.000 0.000 0.218 32 G HA3 0.039 3.999 3.960 0.000 0.000 0.218 32 G C 0.160 175.178 174.900 0.197 0.000 1.154 32 G CA 2.259 47.444 45.100 0.143 0.000 0.767 32 G HN 0.689 nan 8.290 nan 0.000 0.552 33 P HA 0.006 nan 4.420 nan 0.000 0.217 33 P C 2.177 179.543 177.300 0.111 0.000 1.150 33 P CA 1.810 65.043 63.100 0.220 0.000 0.832 33 P CB -0.104 31.710 31.700 0.191 0.000 0.787 34 A N -0.372 122.458 122.820 0.016 0.000 1.873 34 A HA -0.171 4.149 4.320 0.000 0.000 0.215 34 A C 2.129 179.407 177.584 -0.511 0.000 1.186 34 A CA 1.462 53.442 52.037 -0.095 0.000 0.616 34 A CB -1.703 17.288 19.000 -0.014 0.000 0.823 34 A HN 0.169 nan 8.150 nan 0.000 0.442 35 L N 0.055 120.781 121.223 -0.828 0.000 2.042 35 L HA -0.133 4.207 4.340 0.000 0.000 0.210 35 L C 2.313 179.077 176.870 -0.177 0.000 1.076 35 L CA 2.014 56.426 54.840 -0.714 0.000 0.749 35 L CB -0.523 41.356 42.059 -0.300 0.000 0.893 35 L HN 0.143 nan 8.230 nan 0.000 0.432 36 V N -0.057 119.846 119.914 -0.018 0.000 2.343 36 V HA -0.290 3.831 4.120 0.000 0.000 0.247 36 V C 2.600 178.759 176.094 0.109 0.000 1.051 36 V CA 1.988 64.357 62.300 0.115 0.000 1.036 36 V CB -0.674 31.282 31.823 0.223 0.000 0.654 36 V HN 0.664 nan 8.190 nan 0.000 0.451 37 E N -0.263 119.992 120.200 0.091 0.000 2.072 37 E HA -0.264 4.086 4.350 0.000 0.000 0.191 37 E C 2.128 178.576 176.600 -0.254 0.000 0.985 37 E CA 1.467 57.858 56.400 -0.014 0.000 0.801 37 E CB -0.251 29.477 29.700 0.047 0.000 0.750 37 E HN 0.543 nan 8.360 nan 0.000 0.452 38 F N 1.369 121.083 119.950 -0.393 0.000 2.095 38 F HA -0.178 4.350 4.527 0.000 0.000 0.298 38 F C 2.123 177.762 175.800 -0.267 0.000 1.104 38 F CA 1.898 59.572 58.000 -0.544 0.000 1.232 38 F CB -0.592 38.178 39.000 -0.383 0.000 0.987 38 F HN 0.115 nan 8.300 nan 0.000 0.475 39 A N 0.291 123.007 122.820 -0.173 0.000 1.902 39 A HA -0.043 4.277 4.320 0.000 0.000 0.217 39 A C 2.496 179.951 177.584 -0.215 0.000 1.181 39 A CA 1.651 53.545 52.037 -0.239 0.000 0.623 39 A CB -1.836 17.020 19.000 -0.239 0.000 0.818 39 A HN 0.533 nan 8.150 nan 0.000 0.443 40 G N -0.576 108.182 108.800 -0.069 0.000 2.440 40 G HA2 -0.243 3.717 3.960 0.000 0.000 0.218 40 G HA3 -0.243 3.717 3.960 0.000 0.000 0.218 40 G C 1.771 176.638 174.900 -0.056 0.000 1.154 40 G CA 0.920 46.058 45.100 0.064 0.000 0.767 40 G HN 0.564 nan 8.290 nan 0.000 0.552 41 R N 0.365 120.685 120.500 -0.299 0.000 2.115 41 R HA 0.108 4.449 4.340 0.000 0.000 0.230 41 R C 2.967 178.729 176.300 -0.896 0.000 1.111 41 R CA 0.846 56.605 56.100 -0.567 0.000 0.976 41 R CB -0.268 29.525 30.300 -0.845 0.000 0.870 41 R HN 0.352 nan 8.270 nan 0.000 0.445 42 A N 0.593 122.939 122.820 -0.790 0.000 1.972 42 A HA -0.169 4.152 4.320 0.000 0.000 0.219 42 A C 2.280 179.592 177.584 -0.454 0.000 1.169 42 A CA 1.257 52.936 52.037 -0.597 0.000 0.635 42 A CB -0.663 18.070 19.000 -0.445 0.000 0.810 42 A HN 0.431 nan 8.150 nan 0.000 0.446 43 C N -2.309 116.696 119.300 -0.491 0.000 2.425 43 C HA -0.087 4.373 4.460 0.000 0.000 0.277 43 C C 2.103 176.700 174.990 -0.655 0.000 1.280 43 C CA 0.877 59.540 59.018 -0.592 0.000 1.744 43 C CB -1.591 25.648 27.740 -0.835 0.000 1.989 43 C HN 0.745 nan 8.230 nan 0.000 0.491 44 Y N -0.741 119.383 120.300 -0.294 0.000 2.467 44 Y HA 0.134 4.684 4.550 0.000 0.000 0.250 44 Y C 1.164 176.844 175.900 -0.368 0.000 1.155 44 Y CA -0.132 57.808 58.100 -0.267 0.000 1.249 44 Y CB -0.249 38.081 38.460 -0.217 0.000 1.146 44 Y HN 0.159 nan 8.280 nan 0.000 0.524 45 Q N 0.583 120.107 119.800 -0.461 0.000 2.457 45 Q HA -0.194 4.146 4.340 0.000 0.000 0.283 45 Q C -0.043 175.359 176.000 -0.997 0.000 1.234 45 Q CA 1.139 56.494 55.803 -0.746 0.000 0.877 45 Q CB -2.180 26.422 28.738 -0.227 0.000 1.250 45 Q HN 0.513 nan 8.270 nan 0.000 0.481 46 S N -2.029 113.134 115.700 -0.894 0.000 2.835 46 S HA 0.394 4.864 4.470 0.000 0.000 0.286 46 S C 0.555 174.866 174.600 -0.481 0.000 1.194 46 S CA -0.830 57.077 58.200 -0.488 0.000 1.031 46 S CB -0.257 62.819 63.200 -0.207 0.000 1.216 46 S HN 0.403 nan 8.310 nan 0.000 0.502 47 W N 2.290 123.604 121.300 0.024 0.000 2.640 47 W HA 0.119 4.779 4.660 0.000 0.000 0.268 47 W C 1.353 177.980 176.519 0.180 0.000 1.263 47 W CA -0.214 57.183 57.345 0.086 0.000 1.344 47 W CB -0.065 29.464 29.460 0.114 0.000 1.093 47 W HN 0.685 nan 8.180 nan 0.000 0.603 48 S N 1.226 117.095 115.700 0.282 0.000 2.614 48 S HA 0.339 4.809 4.470 0.000 0.000 0.265 48 S C -0.115 174.588 174.600 0.170 0.000 1.303 48 S CA -0.512 57.813 58.200 0.208 0.000 1.000 48 S CB 1.135 64.416 63.200 0.136 0.000 0.935 48 S HN 0.103 nan 8.310 nan 0.000 0.551 49 K N 1.710 122.193 120.400 0.138 0.000 2.606 49 K HA 0.308 4.628 4.320 0.000 0.000 0.196 49 K C -1.819 174.824 176.600 0.072 0.000 1.048 49 K CA -1.458 54.900 56.287 0.118 0.000 1.017 49 K CB 0.949 33.522 32.500 0.121 0.000 1.413 49 K HN 0.542 nan 8.250 nan 0.000 0.568 50 P HA -0.082 nan 4.420 nan 0.000 0.224 50 P C -0.286 177.021 177.300 0.012 0.000 1.157 50 P CA 0.678 63.793 63.100 0.025 0.000 0.799 50 P CB 0.243 31.949 31.700 0.009 0.000 0.809 51 N N 0.396 119.102 118.700 0.010 0.000 2.476 51 N HA 0.193 4.933 4.740 0.000 0.000 0.257 51 N C -2.025 173.490 175.510 0.009 0.000 0.970 51 N CA -2.547 50.498 53.050 -0.009 0.000 0.938 51 N CB 1.492 39.950 38.487 -0.047 0.000 1.144 51 N HN -0.271 nan 8.380 nan 0.000 0.500 52 P HA -0.133 nan 4.420 nan 0.000 0.217 52 P C 0.611 177.922 177.300 0.019 0.000 1.148 52 P CA 1.445 64.555 63.100 0.017 0.000 0.828 52 P CB 0.397 32.102 31.700 0.010 0.000 0.783 53 K N -1.145 119.255 120.400 0.000 0.000 2.148 53 K HA -0.037 4.283 4.320 0.000 0.000 0.204 53 K C 1.495 178.105 176.600 0.017 0.000 1.050 53 K CA 1.748 58.033 56.287 -0.003 0.000 0.942 53 K CB -0.416 32.064 32.500 -0.033 0.000 0.724 53 K HN 0.302 nan 8.250 nan 0.000 0.446 54 T N -3.045 111.525 114.554 0.026 0.000 3.085 54 T HA 0.324 4.674 4.350 0.000 0.000 0.264 54 T C 1.428 176.246 174.700 0.196 0.000 1.019 54 T CA 0.022 62.190 62.100 0.114 0.000 0.910 54 T CB 0.778 69.687 68.868 0.068 0.000 1.059 54 T HN 0.041 nan 8.240 nan 0.000 0.542 55 A N 1.954 124.848 122.820 0.123 0.000 2.209 55 A HA 0.279 4.599 4.320 0.000 0.000 0.212 55 A C 1.509 179.161 177.584 0.113 0.000 1.158 55 A CA 0.723 52.831 52.037 0.118 0.000 0.742 55 A CB -0.699 18.344 19.000 0.073 0.000 0.790 55 A HN 0.687 nan 8.150 nan 0.000 0.472 56 T N -4.417 110.210 114.554 0.122 0.000 2.945 56 T HA 0.277 4.628 4.350 0.000 0.000 0.286 56 T C 0.876 175.678 174.700 0.169 0.000 1.025 56 T CA -0.282 61.885 62.100 0.112 0.000 1.039 56 T CB 1.241 70.160 68.868 0.084 0.000 1.068 56 T HN 0.213 nan 8.240 nan 0.000 0.497 57 N N 0.758 119.549 118.700 0.153 0.000 2.069 57 N HA -0.197 4.544 4.740 0.000 0.000 0.191 57 N C 2.061 177.693 175.510 0.203 0.000 1.031 57 N CA 1.522 54.691 53.050 0.197 0.000 0.852 57 N CB -0.449 38.134 38.487 0.159 0.000 1.018 57 N HN 0.793 nan 8.380 nan 0.000 0.423 58 A N 0.407 123.314 122.820 0.145 0.000 1.902 58 A HA -0.014 4.306 4.320 0.000 0.000 0.217 58 A C 2.330 179.988 177.584 0.123 0.000 1.181 58 A CA 1.893 54.003 52.037 0.122 0.000 0.623 58 A CB -1.220 17.833 19.000 0.089 0.000 0.818 58 A HN 0.493 nan 8.150 nan 0.000 0.443 59 G N -2.135 106.742 108.800 0.129 0.000 2.408 59 G HA2 -0.213 3.747 3.960 0.000 0.000 0.217 59 G HA3 -0.213 3.747 3.960 0.000 0.000 0.217 59 G C 1.546 176.529 174.900 0.139 0.000 1.150 59 G CA 1.130 46.295 45.100 0.107 0.000 0.776 59 G HN 0.561 nan 8.290 nan 0.000 0.542 60 Y N 0.989 121.349 120.300 0.100 0.000 2.200 60 Y HA 0.008 4.558 4.550 0.000 0.000 0.290 60 Y C 2.599 178.575 175.900 0.127 0.000 1.137 60 Y CA 1.257 59.438 58.100 0.136 0.000 1.163 60 Y CB -0.091 38.466 38.460 0.161 0.000 0.988 60 Y HN 0.094 nan 8.280 nan 0.000 0.518 61 L N -0.362 121.012 121.223 0.251 0.000 2.017 61 L HA -0.232 4.108 4.340 0.000 0.000 0.208 61 L C 2.556 179.433 176.870 0.012 0.000 1.073 61 L CA 1.465 56.389 54.840 0.140 0.000 0.745 61 L CB -0.556 41.593 42.059 0.151 0.000 0.894 61 L HN 0.131 nan 8.230 nan 0.000 0.432 62 R N -0.868 119.647 120.500 0.026 0.000 2.103 62 R HA -0.257 4.083 4.340 0.000 0.000 0.242 62 R C 2.335 178.600 176.300 -0.059 0.000 1.142 62 R CA 1.886 57.980 56.100 -0.011 0.000 0.960 62 R CB -0.728 29.579 30.300 0.013 0.000 0.858 62 R HN 0.406 nan 8.270 nan 0.000 0.439 63 H N 0.959 119.918 119.070 -0.185 0.000 2.353 63 H HA -0.045 4.511 4.556 0.000 0.000 0.300 63 H C 1.877 176.982 175.328 -0.371 0.000 1.090 63 H CA 1.722 57.603 56.048 -0.279 0.000 1.327 63 H CB -0.229 29.330 29.762 -0.339 0.000 1.383 63 H HN 0.102 nan 8.280 nan 0.000 0.508 64 I N -0.075 120.164 120.570 -0.552 0.000 2.118 64 I HA -0.304 3.866 4.170 0.000 0.000 0.241 64 I C 2.327 178.112 176.117 -0.553 0.000 1.070 64 I CA 1.749 62.715 61.300 -0.557 0.000 1.327 64 I CB -0.290 37.567 38.000 -0.238 0.000 1.034 64 I HN 0.316 nan 8.210 nan 0.000 0.405 65 I N 0.319 120.673 120.570 -0.360 0.000 2.252 65 I HA -0.286 3.884 4.170 0.000 0.000 0.245 65 I C 2.065 177.977 176.117 -0.342 0.000 1.102 65 I CA 1.244 62.349 61.300 -0.324 0.000 1.385 65 I CB -0.481 37.479 38.000 -0.067 0.000 1.064 65 I HN 0.221 nan 8.210 nan 0.000 0.414 66 D N 0.338 120.575 120.400 -0.272 0.000 2.106 66 D HA -0.195 4.445 4.640 0.000 0.000 0.191 66 D C 1.949 178.080 176.300 -0.282 0.000 0.997 66 D CA 1.314 55.189 54.000 -0.209 0.000 0.834 66 D CB -0.297 40.424 40.800 -0.132 0.000 0.956 66 D HN 0.174 nan 8.370 nan 0.000 0.448 67 V N -0.589 119.042 119.914 -0.471 0.000 3.649 67 V HA 0.278 4.398 4.120 0.000 0.000 0.275 67 V C 0.977 176.742 176.094 -0.550 0.000 1.281 67 V CA 1.005 63.009 62.300 -0.493 0.000 1.143 67 V CB -0.336 31.105 31.823 -0.636 0.000 0.892 67 V HN 0.433 nan 8.190 nan 0.000 0.441 68 G N 0.778 109.159 108.800 -0.697 0.000 2.198 68 G HA2 -0.288 3.672 3.960 0.000 0.000 0.257 68 G HA3 -0.288 3.672 3.960 0.000 0.000 0.257 68 G C 0.040 174.511 174.900 -0.714 0.000 1.042 68 G CA 0.505 45.037 45.100 -0.947 0.000 0.791 68 G HN 0.748 nan 8.290 nan 0.000 0.502 69 H N -0.520 118.169 119.070 -0.635 0.000 2.970 69 H HA 0.334 4.890 4.556 0.000 0.000 0.226 69 H C 1.254 176.408 175.328 -0.291 0.000 1.909 69 H CA -0.637 55.200 56.048 -0.351 0.000 1.388 69 H CB -0.183 29.435 29.762 -0.240 0.000 1.773 69 H HN 0.441 nan 8.280 nan 0.000 0.559 70 F N 0.456 120.443 119.950 0.062 0.000 2.407 70 F HA -0.190 4.337 4.527 0.000 0.000 0.299 70 F C 2.638 178.441 175.800 0.004 0.000 1.097 70 F CA 0.559 58.575 58.000 0.025 0.000 1.422 70 F CB 0.167 39.174 39.000 0.012 0.000 1.067 70 F HN 0.448 nan 8.300 nan 0.000 0.539 71 S N -0.478 115.297 115.700 0.125 0.000 2.419 71 S HA -0.173 4.297 4.470 0.000 0.000 0.233 71 S C 2.050 176.646 174.600 -0.007 0.000 1.016 71 S CA 1.073 59.284 58.200 0.018 0.000 0.974 71 S CB -1.015 62.170 63.200 -0.025 0.000 0.786 71 S HN 0.269 nan 8.310 nan 0.000 0.492 72 V N 1.754 121.707 119.914 0.065 0.000 2.594 72 V HA 0.013 4.133 4.120 0.000 0.000 0.253 72 V C 2.064 178.262 176.094 0.173 0.000 1.069 72 V CA 1.468 63.855 62.300 0.146 0.000 1.082 72 V CB -0.632 31.280 31.823 0.147 0.000 0.680 72 V HN 0.632 nan 8.190 nan 0.000 0.469 73 L N -0.262 121.051 121.223 0.150 0.000 2.362 73 L HA -0.100 4.240 4.340 0.000 0.000 0.219 73 L C 2.369 179.283 176.870 0.074 0.000 1.134 73 L CA 1.294 56.253 54.840 0.199 0.000 0.807 73 L CB -0.589 41.632 42.059 0.270 0.000 0.927 73 L HN 0.420 nan 8.230 nan 0.000 0.447 74 E N -0.838 119.317 120.200 -0.075 0.000 2.338 74 E HA -0.161 4.189 4.350 0.000 0.000 0.197 74 E C 1.794 178.238 176.600 -0.260 0.000 1.007 74 E CA 0.415 56.697 56.400 -0.196 0.000 0.849 74 E CB 0.008 29.541 29.700 -0.279 0.000 0.774 74 E HN 0.585 nan 8.360 nan 0.000 0.506 75 H N 0.073 119.109 119.070 -0.057 0.000 2.457 75 H HA 0.110 4.666 4.556 0.000 0.000 0.294 75 H C 0.662 175.912 175.328 -0.129 0.000 1.064 75 H CA 0.884 56.895 56.048 -0.061 0.000 1.330 75 H CB 0.141 29.896 29.762 -0.012 0.000 1.395 75 H HN 0.050 nan 8.280 nan 0.000 0.541 76 A N 0.768 123.469 122.820 -0.198 0.000 2.317 76 A HA 0.531 4.851 4.320 0.000 0.000 0.327 76 A C -0.086 177.200 177.584 -0.497 0.000 1.178 76 A CA -0.368 51.419 52.037 -0.417 0.000 0.817 76 A CB 1.318 19.874 19.000 -0.741 0.000 1.189 76 A HN 0.131 nan 8.150 nan 0.000 0.489 77 S N -0.196 115.368 115.700 -0.227 0.000 2.599 77 S HA 0.762 5.232 4.470 0.000 0.000 0.294 77 S C -0.869 173.779 174.600 0.080 0.000 1.094 77 S CA -0.486 57.703 58.200 -0.019 0.000 0.931 77 S CB 1.846 65.050 63.200 0.007 0.000 1.093 77 S HN 0.718 nan 8.310 nan 0.000 0.488 78 V N 1.711 121.755 119.914 0.215 0.000 2.760 78 V HA 0.590 4.710 4.120 0.000 0.000 0.309 78 V C -0.674 175.445 176.094 0.042 0.000 1.077 78 V CA -0.627 61.684 62.300 0.019 0.000 0.910 78 V CB 2.250 33.952 31.823 -0.201 0.000 1.008 78 V HN 0.866 nan 8.190 nan 0.000 0.424 79 S N 3.679 119.286 115.700 -0.156 0.000 2.501 79 S HA 0.828 5.298 4.470 0.000 0.000 0.301 79 S C -1.017 173.404 174.600 -0.298 0.000 1.096 79 S CA -0.379 57.784 58.200 -0.061 0.000 1.063 79 S CB 1.265 64.480 63.200 0.025 0.000 1.042 79 S HN 0.464 nan 8.310 nan 0.000 0.494 80 F N 1.503 121.571 119.950 0.197 0.000 2.532 80 F HA 0.420 4.947 4.527 0.000 0.000 0.321 80 F C -0.620 175.309 175.800 0.216 0.000 1.089 80 F CA -1.002 57.082 58.000 0.141 0.000 0.926 80 F CB 1.238 40.284 39.000 0.076 0.000 1.168 80 F HN 0.537 nan 8.300 nan 0.000 0.459 81 Y N 4.514 124.965 120.300 0.253 0.000 2.353 81 Y HA 0.622 5.172 4.550 0.000 0.000 0.340 81 Y C -0.827 175.156 175.900 0.137 0.000 0.972 81 Y CA -1.466 56.731 58.100 0.162 0.000 1.157 81 Y CB 0.413 38.938 38.460 0.107 0.000 1.157 81 Y HN 0.387 nan 8.280 nan 0.000 0.495 82 I N 6.940 127.419 120.570 -0.151 0.000 2.354 82 I HA 0.388 4.558 4.170 0.000 0.000 0.292 82 I C 0.018 175.894 176.117 -0.402 0.000 0.989 82 I CA -0.493 60.679 61.300 -0.213 0.000 1.188 82 I CB 1.582 39.543 38.000 -0.066 0.000 1.342 82 I HN 0.661 nan 8.210 nan 0.000 0.457 83 T N 0.738 115.080 114.554 -0.354 0.000 2.888 83 T HA 0.652 5.002 4.350 0.000 0.000 0.288 83 T C 0.674 175.285 174.700 -0.147 0.000 1.063 83 T CA -0.258 61.674 62.100 -0.281 0.000 1.010 83 T CB 1.726 70.411 68.868 -0.306 0.000 1.214 83 T HN 0.996 nan 8.240 nan 0.000 0.533 84 G N 0.293 109.032 108.800 -0.101 0.000 2.273 84 G HA2 -0.184 3.776 3.960 0.000 0.000 0.280 84 G HA3 -0.184 3.776 3.960 0.000 0.000 0.280 84 G C -0.180 174.685 174.900 -0.059 0.000 1.047 84 G CA 0.367 45.427 45.100 -0.067 0.000 0.869 84 G HN 1.062 nan 8.290 nan 0.000 0.502 85 I N 1.029 121.563 120.570 -0.059 0.000 2.474 85 I HA 0.575 4.745 4.170 0.000 0.000 0.294 85 I C 0.868 176.966 176.117 -0.032 0.000 1.005 85 I CA -0.516 60.759 61.300 -0.042 0.000 1.113 85 I CB 1.665 39.639 38.000 -0.043 0.000 1.289 85 I HN 0.342 nan 8.210 nan 0.000 0.436 86 S N 6.854 122.541 115.700 -0.021 0.000 2.617 86 S HA 0.351 4.821 4.470 0.000 0.000 0.269 86 S C 1.153 175.748 174.600 -0.008 0.000 1.292 86 S CA -0.656 57.534 58.200 -0.016 0.000 1.010 86 S CB 1.562 64.754 63.200 -0.013 0.000 0.944 86 S HN 0.667 nan 8.310 nan 0.000 0.536 87 R N 1.273 121.770 120.500 -0.005 0.000 2.127 87 R HA -0.087 4.253 4.340 0.000 0.000 0.238 87 R C 2.561 178.885 176.300 0.041 0.000 1.134 87 R CA 1.679 57.785 56.100 0.010 0.000 0.975 87 R CB -1.404 28.902 30.300 0.011 0.000 0.865 87 R HN 0.935 nan 8.270 nan 0.000 0.447 88 S N -0.617 115.100 115.700 0.028 0.000 2.406 88 S HA -0.122 4.348 4.470 0.000 0.000 0.228 88 S C 2.369 176.995 174.600 0.043 0.000 1.020 88 S CA 0.881 59.101 58.200 0.034 0.000 0.965 88 S CB -0.678 62.521 63.200 -0.003 0.000 0.798 88 S HN 0.396 nan 8.310 nan 0.000 0.488 89 C N 3.027 122.342 119.300 0.026 0.000 2.432 89 C HA -0.068 4.392 4.460 0.000 0.000 0.277 89 C C 3.299 178.309 174.990 0.033 0.000 1.249 89 C CA 1.824 60.859 59.018 0.029 0.000 1.725 89 C CB -1.663 26.087 27.740 0.016 0.000 2.028 89 C HN 0.824 nan 8.230 nan 0.000 0.477 90 T N -2.452 112.107 114.554 0.008 0.000 2.915 90 T HA -0.223 4.127 4.350 0.000 0.000 0.269 90 T C 1.826 176.494 174.700 -0.054 0.000 1.071 90 T CA 1.824 63.896 62.100 -0.046 0.000 1.132 90 T CB -0.848 67.976 68.868 -0.074 0.000 0.878 90 T HN 0.711 nan 8.240 nan 0.000 0.479 91 H N 1.656 120.685 119.070 -0.068 0.000 2.457 91 H HA 0.075 4.631 4.556 0.000 0.000 0.294 91 H C 1.972 177.263 175.328 -0.063 0.000 1.064 91 H CA 1.530 57.536 56.048 -0.069 0.000 1.330 91 H CB 0.104 29.837 29.762 -0.048 0.000 1.395 91 H HN 0.667 nan 8.280 nan 0.000 0.541 92 E N -0.261 120.010 120.200 0.119 0.000 2.060 92 E HA -0.089 4.261 4.350 0.000 0.000 0.189 92 E C 2.272 178.911 176.600 0.065 0.000 0.974 92 E CA 0.372 56.819 56.400 0.078 0.000 0.808 92 E CB -0.009 29.735 29.700 0.072 0.000 0.768 92 E HN 0.152 nan 8.360 nan 0.000 0.453 93 L N 2.285 123.552 121.223 0.073 0.000 1.990 93 L HA -0.178 4.162 4.340 0.000 0.000 0.213 93 L C 2.221 179.090 176.870 -0.001 0.000 1.072 93 L CA 1.729 56.638 54.840 0.116 0.000 0.755 93 L CB -0.538 41.521 42.059 0.000 0.000 0.889 93 L HN 0.244 nan 8.230 nan 0.000 0.432 94 I N -3.601 116.812 120.570 -0.262 0.000 3.334 94 I HA -0.051 4.119 4.170 0.000 0.000 0.282 94 I C 1.792 177.829 176.117 -0.133 0.000 1.313 94 I CA 0.411 61.421 61.300 -0.482 0.000 1.396 94 I CB -0.543 37.041 38.000 -0.694 0.000 1.054 94 I HN 0.144 nan 8.210 nan 0.000 0.495 95 R N 0.874 121.321 120.500 -0.089 0.000 2.237 95 R HA 0.021 4.361 4.340 0.000 0.000 0.219 95 R C 0.264 176.507 176.300 -0.096 0.000 1.080 95 R CA 0.493 56.534 56.100 -0.098 0.000 0.995 95 R CB -0.787 29.432 30.300 -0.135 0.000 0.875 95 R HN 0.554 nan 8.270 nan 0.000 0.462 96 H N 1.081 120.274 119.070 0.205 0.000 2.944 96 H HA 0.133 4.689 4.556 0.000 0.000 0.278 96 H C 0.867 176.425 175.328 0.383 0.000 1.083 96 H CA 0.169 56.423 56.048 0.344 0.000 1.479 96 H CB 0.634 30.636 29.762 0.401 0.000 1.486 96 H HN -0.050 nan 8.280 nan 0.000 0.493 97 R N 1.313 121.976 120.500 0.272 0.000 2.300 97 R HA 0.025 4.365 4.340 0.000 0.000 0.199 97 R C 0.456 176.679 176.300 -0.130 0.000 0.920 97 R CA 0.201 56.335 56.100 0.056 0.000 1.046 97 R CB 0.463 30.700 30.300 -0.105 0.000 0.984 97 R HN 0.555 nan 8.270 nan 0.000 0.493 98 H N -0.543 118.582 119.070 0.092 0.000 2.568 98 H HA 0.174 4.730 4.556 0.000 0.000 0.302 98 H C -0.568 174.475 175.328 -0.476 0.000 1.065 98 H CA 0.113 56.061 56.048 -0.167 0.000 1.140 98 H CB -0.039 29.589 29.762 -0.224 0.000 1.474 98 H HN -0.011 nan 8.280 nan 0.000 0.545 99 F N -0.215 119.625 119.950 -0.183 0.000 2.557 99 F HA 0.386 4.913 4.527 0.000 0.000 0.336 99 F C 0.668 176.116 175.800 -0.587 0.000 1.058 99 F CA -0.780 56.928 58.000 -0.487 0.000 0.988 99 F CB 1.566 40.109 39.000 -0.761 0.000 1.275 99 F HN -0.272 nan 8.300 nan 0.000 0.488 100 S N 0.168 115.616 115.700 -0.419 0.000 2.501 100 S HA 0.675 5.145 4.470 0.000 0.000 0.301 100 S C -1.656 172.667 174.600 -0.461 0.000 1.096 100 S CA -0.632 57.362 58.200 -0.343 0.000 1.063 100 S CB 0.968 64.091 63.200 -0.128 0.000 1.042 100 S HN 0.406 nan 8.310 nan 0.000 0.494 101 Y N 0.138 120.484 120.300 0.076 0.000 2.492 101 Y HA 0.556 5.106 4.550 0.000 0.000 0.346 101 Y C 0.025 175.964 175.900 0.064 0.000 0.997 101 Y CA -0.861 57.281 58.100 0.069 0.000 1.025 101 Y CB 2.149 40.635 38.460 0.043 0.000 1.263 101 Y HN 0.500 nan 8.280 nan 0.000 0.454 102 S N 2.518 118.362 115.700 0.239 0.000 2.733 102 S HA 0.367 4.837 4.470 0.000 0.000 0.294 102 S C -1.275 173.429 174.600 0.173 0.000 1.149 102 S CA -0.827 57.474 58.200 0.168 0.000 1.034 102 S CB 1.473 64.746 63.200 0.121 0.000 1.015 102 S HN 0.639 nan 8.310 nan 0.000 0.486 103 Q N 2.706 122.590 119.800 0.139 0.000 2.375 103 Q HA 0.551 4.892 4.340 0.000 0.000 0.271 103 Q C -0.961 175.105 176.000 0.110 0.000 1.074 103 Q CA -1.046 54.827 55.803 0.117 0.000 0.808 103 Q CB 1.176 29.951 28.738 0.061 0.000 1.327 103 Q HN 0.567 nan 8.270 nan 0.000 0.441 104 L N 2.932 124.223 121.223 0.113 0.000 2.640 104 L HA 0.035 4.375 4.340 0.000 0.000 0.280 104 L C -0.596 176.326 176.870 0.088 0.000 1.229 104 L CA 1.231 56.133 54.840 0.105 0.000 0.919 104 L CB 0.721 42.834 42.059 0.090 0.000 1.168 104 L HN 0.617 nan 8.230 nan 0.000 0.496 105 S N 4.113 119.885 115.700 0.121 0.000 2.438 105 S HA 0.285 4.756 4.470 0.000 0.000 0.293 105 S C 0.791 175.431 174.600 0.066 0.000 1.141 105 S CA -0.489 57.776 58.200 0.108 0.000 1.080 105 S CB 0.855 64.204 63.200 0.248 0.000 0.978 105 S HN 0.830 nan 8.310 nan 0.000 0.479 106 Q N 3.473 123.282 119.800 0.015 0.000 2.224 106 Q HA -0.047 4.293 4.340 0.000 0.000 0.203 106 Q C 1.938 177.934 176.000 -0.008 0.000 0.970 106 Q CA 1.134 56.945 55.803 0.013 0.000 0.865 106 Q CB 0.004 28.746 28.738 0.007 0.000 0.922 106 Q HN 0.695 nan 8.270 nan 0.000 0.445 107 R N -0.630 119.796 120.500 -0.123 0.000 2.120 107 R HA -0.137 4.203 4.340 0.000 0.000 0.234 107 R C 1.075 177.237 176.300 -0.230 0.000 1.123 107 R CA 1.236 57.174 56.100 -0.270 0.000 0.975 107 R CB 0.056 30.013 30.300 -0.572 0.000 0.866 107 R HN 0.318 nan 8.270 nan 0.000 0.446 108 Y N -1.125 119.199 120.300 0.040 0.000 2.535 108 Y HA 0.201 4.751 4.550 0.000 0.000 0.266 108 Y C 0.440 176.366 175.900 0.043 0.000 1.088 108 Y CA -0.339 57.782 58.100 0.036 0.000 1.285 108 Y CB 0.869 39.345 38.460 0.027 0.000 1.166 108 Y HN -0.298 nan 8.280 nan 0.000 0.525 109 V N 2.699 122.721 119.914 0.181 0.000 2.384 109 V HA 0.357 4.477 4.120 0.000 0.000 0.287 109 V C -2.406 173.752 176.094 0.107 0.000 1.020 109 V CA -2.562 59.814 62.300 0.127 0.000 0.850 109 V CB 1.244 33.129 31.823 0.103 0.000 0.987 109 V HN -0.112 nan 8.190 nan 0.000 0.436 110 P HA 0.064 nan 4.420 nan 0.000 0.261 110 P C 0.219 177.560 177.300 0.068 0.000 1.183 110 P CA 0.333 63.510 63.100 0.129 0.000 0.761 110 P CB 0.470 32.239 31.700 0.114 0.000 0.785 111 E N 2.384 122.593 120.200 0.014 0.000 2.496 111 E HA 0.030 4.380 4.350 0.000 0.000 0.202 111 E C 1.644 178.097 176.600 -0.245 0.000 1.021 111 E CA -0.189 56.099 56.400 -0.186 0.000 1.015 111 E CB 0.110 29.590 29.700 -0.367 0.000 1.102 111 E HN 0.371 nan 8.360 nan 0.000 0.452 112 K N 0.861 121.246 120.400 -0.026 0.000 2.209 112 K HA -0.113 4.207 4.320 0.000 0.000 0.204 112 K C 1.226 177.817 176.600 -0.015 0.000 1.048 112 K CA 1.305 57.615 56.287 0.038 0.000 0.940 112 K CB -0.158 32.410 32.500 0.113 0.000 0.729 112 K HN -0.011 nan 8.250 nan 0.000 0.451 113 D N -0.177 120.206 120.400 -0.029 0.000 2.513 113 D HA 0.078 4.718 4.640 0.000 0.000 0.222 113 D C -0.484 175.793 176.300 -0.039 0.000 1.210 113 D CA 0.220 54.206 54.000 -0.023 0.000 0.825 113 D CB 0.318 41.118 40.800 -0.001 0.000 1.037 113 D HN 0.463 nan 8.370 nan 0.000 0.506 114 S N 0.759 116.416 115.700 -0.072 0.000 2.571 114 S HA 0.046 4.516 4.470 0.000 0.000 0.298 114 S C 0.733 175.300 174.600 -0.054 0.000 1.280 114 S CA -0.066 58.092 58.200 -0.071 0.000 1.052 114 S CB 1.246 64.378 63.200 -0.113 0.000 0.799 114 S HN 0.131 nan 8.310 nan 0.000 0.501 115 R N 0.627 121.102 120.500 -0.041 0.000 2.541 115 R HA 0.723 5.063 4.340 0.000 0.000 0.263 115 R C -0.732 175.544 176.300 -0.040 0.000 1.112 115 R CA -0.843 55.236 56.100 -0.034 0.000 1.170 115 R CB 0.600 30.885 30.300 -0.025 0.000 1.167 115 R HN 0.475 nan 8.270 nan 0.000 0.582 116 V N 1.148 121.041 119.914 -0.035 0.000 2.735 116 V HA 0.273 4.393 4.120 0.000 0.000 0.310 116 V C -0.729 175.348 176.094 -0.029 0.000 1.061 116 V CA -0.809 61.470 62.300 -0.035 0.000 0.913 116 V CB 2.403 34.203 31.823 -0.037 0.000 1.005 116 V HN 0.389 nan 8.190 nan 0.000 0.428 117 V N 5.589 125.486 119.914 -0.029 0.000 2.383 117 V HA 0.329 4.449 4.120 0.000 0.000 0.275 117 V C 0.041 176.121 176.094 -0.023 0.000 1.036 117 V CA -0.511 61.773 62.300 -0.026 0.000 0.889 117 V CB 1.656 33.463 31.823 -0.027 0.000 0.985 117 V HN 0.603 nan 8.190 nan 0.000 0.459 118 V N 8.350 128.252 119.914 -0.020 0.000 2.508 118 V HA 0.200 4.320 4.120 0.000 0.000 0.281 118 V C -1.946 174.138 176.094 -0.016 0.000 1.041 118 V CA -1.476 60.814 62.300 -0.017 0.000 1.016 118 V CB 0.919 32.735 31.823 -0.013 0.000 0.984 118 V HN 0.764 nan 8.190 nan 0.000 0.478 119 P HA 0.135 nan 4.420 nan 0.000 0.266 119 P C -2.070 175.221 177.300 -0.014 0.000 1.195 119 P CA -1.079 62.013 63.100 -0.015 0.000 0.768 119 P CB 0.111 31.802 31.700 -0.014 0.000 0.838 120 P HA -0.132 nan 4.420 nan 0.000 0.216 120 P C 1.432 178.724 177.300 -0.014 0.000 1.150 120 P CA 1.690 64.781 63.100 -0.016 0.000 0.837 120 P CB -0.334 31.355 31.700 -0.019 0.000 0.786 121 G N -1.565 107.228 108.800 -0.013 0.000 2.653 121 G HA2 -0.174 3.786 3.960 0.000 0.000 0.212 121 G HA3 -0.174 3.786 3.960 0.000 0.000 0.212 121 G C 1.164 176.059 174.900 -0.008 0.000 1.138 121 G CA 0.433 45.526 45.100 -0.011 0.000 0.782 121 G HN 0.301 nan 8.290 nan 0.000 0.535 122 M N -1.490 118.105 119.600 -0.008 0.000 2.193 122 M HA 0.303 4.783 4.480 0.000 0.000 0.365 122 M C 1.596 177.894 176.300 -0.003 0.000 0.877 122 M CA 0.000 55.298 55.300 -0.004 0.000 1.077 122 M CB 0.644 33.241 32.600 -0.005 0.000 1.967 122 M HN 0.118 nan 8.290 nan 0.000 0.668 123 E N 1.195 121.391 120.200 -0.006 0.000 2.153 123 E HA -0.195 4.155 4.350 0.000 0.000 0.194 123 E C 0.489 177.087 176.600 -0.003 0.000 0.988 123 E CA 1.512 57.909 56.400 -0.006 0.000 0.811 123 E CB 0.099 29.794 29.700 -0.010 0.000 0.746 123 E HN 0.641 nan 8.360 nan 0.000 0.466 124 D N 0.099 120.497 120.400 -0.003 0.000 2.336 124 D HA -0.048 4.592 4.640 0.000 0.000 0.228 124 D C -0.155 176.146 176.300 0.001 0.000 1.120 124 D CA 0.198 54.197 54.000 -0.002 0.000 0.839 124 D CB 0.035 40.832 40.800 -0.004 0.000 0.932 124 D HN -0.120 nan 8.370 nan 0.000 0.509 125 D N 0.335 120.738 120.400 0.004 0.000 2.462 125 D HA 0.368 5.008 4.640 0.000 0.000 0.245 125 D C 0.846 177.155 176.300 0.016 0.000 1.122 125 D CA -0.540 53.465 54.000 0.008 0.000 0.864 125 D CB 1.860 42.664 40.800 0.008 0.000 1.098 125 D HN -0.015 nan 8.370 nan 0.000 0.541 126 A N 3.752 126.581 122.820 0.015 0.000 1.940 126 A HA -0.231 4.089 4.320 0.000 0.000 0.219 126 A C 1.508 179.122 177.584 0.049 0.000 1.176 126 A CA 2.144 54.195 52.037 0.024 0.000 0.631 126 A CB -0.192 18.812 19.000 0.006 0.000 0.814 126 A HN 0.663 nan 8.150 nan 0.000 0.446 127 D N -0.495 119.929 120.400 0.039 0.000 2.240 127 D HA 0.001 4.641 4.640 0.000 0.000 0.206 127 D C 1.734 178.085 176.300 0.086 0.000 0.963 127 D CA 0.481 54.521 54.000 0.067 0.000 0.863 127 D CB -0.504 40.313 40.800 0.027 0.000 0.973 127 D HN 0.419 nan 8.370 nan 0.000 0.501 128 L N 0.091 121.342 121.223 0.048 0.000 1.994 128 L HA -0.086 4.254 4.340 0.000 0.000 0.208 128 L C 2.742 179.632 176.870 0.034 0.000 1.071 128 L CA 1.266 56.127 54.840 0.034 0.000 0.745 128 L CB -0.450 41.619 42.059 0.017 0.000 0.892 128 L HN -0.031 nan 8.230 nan 0.000 0.431 129 R N -0.892 119.630 120.500 0.037 0.000 2.133 129 R HA -0.267 4.074 4.340 0.000 0.000 0.247 129 R C 2.316 178.642 176.300 0.044 0.000 1.151 129 R CA 1.990 58.110 56.100 0.032 0.000 0.971 129 R CB -0.551 29.770 30.300 0.035 0.000 0.866 129 R HN 0.424 nan 8.270 nan 0.000 0.447 130 H N 0.238 119.304 119.070 -0.006 0.000 2.395 130 H HA 0.011 4.567 4.556 0.000 0.000 0.299 130 H C 1.810 177.136 175.328 -0.005 0.000 1.070 130 H CA 1.511 57.556 56.048 -0.005 0.000 1.356 130 H CB 0.023 29.783 29.762 -0.004 0.000 1.401 130 H HN 0.092 nan 8.280 nan 0.000 0.524 131 I N 0.077 120.636 120.570 -0.019 0.000 2.226 131 I HA -0.240 3.930 4.170 0.000 0.000 0.245 131 I C 2.562 178.621 176.117 -0.097 0.000 1.100 131 I CA 0.900 62.163 61.300 -0.061 0.000 1.374 131 I CB -0.249 37.754 38.000 0.006 0.000 1.057 131 I HN 0.345 nan 8.210 nan 0.000 0.413 132 L N 0.665 121.848 121.223 -0.066 0.000 2.017 132 L HA -0.213 4.127 4.340 0.000 0.000 0.208 132 L C 2.742 179.563 176.870 -0.083 0.000 1.073 132 L CA 2.550 57.355 54.840 -0.059 0.000 0.745 132 L CB -0.713 41.325 42.059 -0.036 0.000 0.894 132 L HN 0.441 nan 8.230 nan 0.000 0.432 133 T N -3.234 111.256 114.554 -0.107 0.000 2.821 133 T HA -0.119 4.231 4.350 0.000 0.000 0.267 133 T C 1.686 176.300 174.700 -0.143 0.000 1.046 133 T CA 0.702 62.737 62.100 -0.108 0.000 1.139 133 T CB -0.251 68.565 68.868 -0.087 0.000 0.871 133 T HN 0.265 nan 8.240 nan 0.000 0.454 134 E N 2.015 122.070 120.200 -0.241 0.000 2.051 134 E HA 0.019 4.369 4.350 0.000 0.000 0.192 134 E C 2.698 179.232 176.600 -0.111 0.000 0.991 134 E CA 1.359 57.635 56.400 -0.208 0.000 0.799 134 E CB -1.004 28.518 29.700 -0.297 0.000 0.748 134 E HN 0.637 nan 8.360 nan 0.000 0.449 135 A N 1.671 124.432 122.820 -0.098 0.000 1.892 135 A HA -0.208 4.112 4.320 0.000 0.000 0.218 135 A C 2.438 179.995 177.584 -0.046 0.000 1.188 135 A CA 2.705 54.707 52.037 -0.057 0.000 0.631 135 A CB -0.758 18.213 19.000 -0.048 0.000 0.822 135 A HN 0.290 nan 8.150 nan 0.000 0.447 136 A N -0.459 122.329 122.820 -0.053 0.000 1.930 136 A HA -0.142 4.178 4.320 0.000 0.000 0.217 136 A C 1.792 179.353 177.584 -0.039 0.000 1.175 136 A CA 1.716 53.726 52.037 -0.046 0.000 0.627 136 A CB -0.541 18.428 19.000 -0.051 0.000 0.815 136 A HN 0.491 nan 8.150 nan 0.000 0.443 137 D N 0.353 120.727 120.400 -0.043 0.000 2.104 137 D HA -0.118 4.522 4.640 0.000 0.000 0.194 137 D C 2.271 178.565 176.300 -0.011 0.000 0.994 137 D CA 1.614 55.598 54.000 -0.028 0.000 0.830 137 D CB -0.455 40.325 40.800 -0.032 0.000 0.959 137 D HN 0.419 nan 8.370 nan 0.000 0.452 138 A N 1.385 124.195 122.820 -0.016 0.000 1.865 138 A HA -0.105 4.215 4.320 0.000 0.000 0.217 138 A C 2.395 179.987 177.584 0.014 0.000 1.191 138 A CA 2.603 54.640 52.037 -0.001 0.000 0.623 138 A CB -0.929 18.067 19.000 -0.007 0.000 0.826 138 A HN 0.242 nan 8.150 nan 0.000 0.444 139 A N -0.446 122.378 122.820 0.008 0.000 1.903 139 A HA -0.267 4.053 4.320 0.000 0.000 0.219 139 A C 2.256 179.873 177.584 0.055 0.000 1.191 139 A CA 2.275 54.327 52.037 0.024 0.000 0.638 139 A CB -0.495 18.506 19.000 0.001 0.000 0.823 139 A HN 0.541 nan 8.150 nan 0.000 0.451 140 R N -0.830 119.687 120.500 0.028 0.000 2.090 140 R HA 0.038 4.378 4.340 0.000 0.000 0.228 140 R C 2.314 178.685 176.300 0.118 0.000 1.110 140 R CA 1.291 57.418 56.100 0.045 0.000 0.973 140 R CB -0.387 29.905 30.300 -0.012 0.000 0.869 140 R HN 0.477 nan 8.270 nan 0.000 0.440 141 A N -0.506 122.358 122.820 0.072 0.000 1.873 141 A HA -0.121 4.199 4.320 0.000 0.000 0.215 141 A C 2.093 179.721 177.584 0.074 0.000 1.186 141 A CA 1.952 54.028 52.037 0.066 0.000 0.616 141 A CB -0.878 18.143 19.000 0.036 0.000 0.823 141 A HN 0.398 nan 8.150 nan 0.000 0.442 142 T N -1.376 113.221 114.554 0.072 0.000 2.746 142 T HA -0.197 4.153 4.350 0.000 0.000 0.267 142 T C 1.760 176.509 174.700 0.082 0.000 1.039 142 T CA 1.684 63.819 62.100 0.059 0.000 1.142 142 T CB -0.500 68.400 68.868 0.052 0.000 0.866 142 T HN 0.583 nan 8.240 nan 0.000 0.444 143 Y N 1.881 122.180 120.300 -0.001 0.000 2.097 143 Y HA -0.220 4.331 4.550 0.000 0.000 0.282 143 Y C 2.771 178.674 175.900 0.005 0.000 1.152 143 Y CA 1.771 59.873 58.100 0.003 0.000 1.136 143 Y CB -0.556 37.906 38.460 0.004 0.000 0.975 143 Y HN 0.086 nan 8.280 nan 0.000 0.498 144 S N -0.058 115.743 115.700 0.169 0.000 2.370 144 S HA -0.265 4.205 4.470 0.000 0.000 0.226 144 S C 1.944 176.519 174.600 -0.042 0.000 1.033 144 S CA 1.464 59.699 58.200 0.057 0.000 1.011 144 S CB -0.461 62.809 63.200 0.118 0.000 0.852 144 S HN 0.672 nan 8.310 nan 0.000 0.457 145 E N 0.857 121.045 120.200 -0.020 0.000 2.058 145 E HA -0.170 4.180 4.350 0.000 0.000 0.194 145 E C 2.029 178.583 176.600 -0.077 0.000 0.997 145 E CA 1.125 57.503 56.400 -0.037 0.000 0.801 145 E CB -0.226 29.463 29.700 -0.018 0.000 0.746 145 E HN 0.429 nan 8.360 nan 0.000 0.450 146 L N 0.377 121.537 121.223 -0.105 0.000 2.012 146 L HA -0.214 4.126 4.340 0.000 0.000 0.210 146 L C 2.728 179.496 176.870 -0.171 0.000 1.073 146 L CA 0.793 55.552 54.840 -0.134 0.000 0.748 146 L CB -0.442 41.534 42.059 -0.139 0.000 0.891 146 L HN 0.307 nan 8.230 nan 0.000 0.431 147 L N 0.010 121.082 121.223 -0.252 0.000 1.989 147 L HA -0.200 4.140 4.340 0.000 0.000 0.211 147 L C 2.675 179.477 176.870 -0.113 0.000 1.071 147 L CA 2.110 56.816 54.840 -0.224 0.000 0.749 147 L CB -0.747 41.130 42.059 -0.302 0.000 0.890 147 L HN 0.175 nan 8.230 nan 0.000 0.431 148 A N -0.523 122.243 122.820 -0.091 0.000 1.873 148 A HA -0.297 4.023 4.320 0.000 0.000 0.218 148 A C 2.342 179.885 177.584 -0.069 0.000 1.193 148 A CA 2.419 54.422 52.037 -0.057 0.000 0.629 148 A CB -0.643 18.332 19.000 -0.043 0.000 0.826 148 A HN 0.545 nan 8.150 nan 0.000 0.447 149 K N -0.615 119.733 120.400 -0.088 0.000 2.057 149 K HA 0.010 4.330 4.320 0.000 0.000 0.206 149 K C 1.927 178.429 176.600 -0.163 0.000 1.050 149 K CA 1.270 57.492 56.287 -0.107 0.000 0.935 149 K CB -0.374 32.064 32.500 -0.102 0.000 0.715 149 K HN 0.461 nan 8.250 nan 0.000 0.439 150 L N 1.191 122.308 121.223 -0.177 0.000 2.046 150 L HA -0.206 4.135 4.340 0.000 0.000 0.208 150 L C 2.245 178.997 176.870 -0.197 0.000 1.077 150 L CA 1.386 56.060 54.840 -0.277 0.000 0.747 150 L CB -0.339 41.654 42.059 -0.111 0.000 0.896 150 L HN 0.232 nan 8.230 nan 0.000 0.432 151 E N -0.085 120.089 120.200 -0.044 0.000 2.110 151 E HA -0.222 4.128 4.350 0.000 0.000 0.193 151 E C 2.292 178.886 176.600 -0.011 0.000 0.988 151 E CA 1.045 57.462 56.400 0.029 0.000 0.804 151 E CB -0.143 29.571 29.700 0.023 0.000 0.745 151 E HN 0.516 nan 8.360 nan 0.000 0.458 152 A N 1.766 124.548 122.820 -0.064 0.000 1.858 152 A HA -0.256 4.064 4.320 0.000 0.000 0.216 152 A C 2.076 179.598 177.584 -0.104 0.000 1.190 152 A CA 1.759 53.755 52.037 -0.068 0.000 0.617 152 A CB -0.402 18.553 19.000 -0.075 0.000 0.827 152 A HN 0.065 nan 8.150 nan 0.000 0.443 153 K N -1.450 118.816 120.400 -0.224 0.000 2.057 153 K HA -0.106 4.214 4.320 0.000 0.000 0.207 153 K C 0.634 177.077 176.600 -0.261 0.000 1.049 153 K CA 1.390 57.485 56.287 -0.320 0.000 0.931 153 K CB -0.223 31.948 32.500 -0.549 0.000 0.714 153 K HN 0.403 nan 8.250 nan 0.000 0.440 154 F N 0.671 120.612 119.950 -0.016 0.000 2.676 154 F HA 0.238 4.765 4.527 0.000 0.000 0.300 154 F C 1.604 177.398 175.800 -0.009 0.000 1.160 154 F CA -0.169 57.824 58.000 -0.012 0.000 1.401 154 F CB -0.579 38.413 39.000 -0.013 0.000 1.037 154 F HN 0.049 nan 8.300 nan 0.000 0.522 155 A N -0.054 122.825 122.820 0.098 0.000 1.978 155 A HA -0.269 4.051 4.320 0.000 0.000 0.220 155 A C 2.118 179.741 177.584 0.065 0.000 1.170 155 A CA 1.986 54.061 52.037 0.063 0.000 0.636 155 A CB -0.740 18.274 19.000 0.022 0.000 0.810 155 A HN 0.348 nan 8.150 nan 0.000 0.448 156 D N -0.464 119.981 120.400 0.075 0.000 2.158 156 D HA -0.159 4.481 4.640 0.000 0.000 0.197 156 D C 1.183 177.518 176.300 0.058 0.000 0.995 156 D CA 1.187 55.224 54.000 0.062 0.000 0.846 156 D CB -0.208 40.634 40.800 0.070 0.000 0.941 156 D HN 0.472 nan 8.370 nan 0.000 0.456 157 Q N -0.079 119.766 119.800 0.076 0.000 2.247 157 Q HA 0.040 4.380 4.340 0.000 0.000 0.288 157 Q C -1.949 174.071 176.000 0.034 0.000 1.079 157 Q CA -0.628 55.203 55.803 0.046 0.000 0.932 157 Q CB 1.340 30.103 28.738 0.042 0.000 1.133 157 Q HN 0.086 nan 8.270 nan 0.000 0.377 158 P HA -0.110 nan 4.420 nan 0.000 0.214 158 P C -0.298 177.012 177.300 0.016 0.000 1.162 158 P CA 0.757 63.868 63.100 0.018 0.000 0.874 158 P CB 0.038 31.746 31.700 0.013 0.000 0.784 159 N N 0.320 119.028 118.700 0.012 0.000 2.406 159 N HA 0.031 4.771 4.740 0.000 0.000 0.274 159 N C 1.141 176.661 175.510 0.016 0.000 1.249 159 N CA 0.298 53.354 53.050 0.011 0.000 0.951 159 N CB 0.595 39.085 38.487 0.005 0.000 1.241 159 N HN -0.083 nan 8.380 nan 0.000 0.485 160 A N 5.747 128.579 122.820 0.020 0.000 1.892 160 A HA -0.175 4.145 4.320 0.000 0.000 0.218 160 A C 2.227 179.829 177.584 0.029 0.000 1.188 160 A CA 1.114 53.167 52.037 0.026 0.000 0.631 160 A CB -0.437 18.578 19.000 0.025 0.000 0.822 160 A HN 0.806 nan 8.150 nan 0.000 0.447 161 I N -0.297 120.289 120.570 0.026 0.000 2.163 161 I HA -0.309 3.861 4.170 0.000 0.000 0.243 161 I C 3.113 179.252 176.117 0.036 0.000 1.085 161 I CA 1.452 62.773 61.300 0.035 0.000 1.347 161 I CB -0.810 37.209 38.000 0.031 0.000 1.044 161 I HN 0.412 nan 8.210 nan 0.000 0.408 162 L N 0.635 121.869 121.223 0.020 0.000 2.013 162 L HA -0.235 4.105 4.340 0.000 0.000 0.212 162 L C 2.778 179.632 176.870 -0.026 0.000 1.073 162 L CA 2.572 57.410 54.840 -0.003 0.000 0.753 162 L CB -1.743 40.305 42.059 -0.019 0.000 0.890 162 L HN 0.266 nan 8.230 nan 0.000 0.432 163 R N -1.174 119.323 120.500 -0.006 0.000 2.096 163 R HA -0.218 4.122 4.340 0.000 0.000 0.240 163 R C 2.710 179.035 176.300 0.041 0.000 1.139 163 R CA 2.154 58.264 56.100 0.017 0.000 0.952 163 R CB -0.254 30.081 30.300 0.057 0.000 0.854 163 R HN 0.674 nan 8.270 nan 0.000 0.436 164 R N -0.048 120.479 120.500 0.044 0.000 2.090 164 R HA -0.077 4.263 4.340 0.000 0.000 0.228 164 R C 2.368 178.694 176.300 0.043 0.000 1.110 164 R CA 1.129 57.262 56.100 0.055 0.000 0.973 164 R CB -0.105 30.229 30.300 0.057 0.000 0.869 164 R HN 0.167 nan 8.270 nan 0.000 0.440 165 K N 0.986 121.402 120.400 0.026 0.000 2.057 165 K HA -0.193 4.127 4.320 0.000 0.000 0.206 165 K C 1.941 178.507 176.600 -0.056 0.000 1.050 165 K CA 1.499 57.785 56.287 -0.001 0.000 0.935 165 K CB 0.112 32.621 32.500 0.015 0.000 0.715 165 K HN 0.204 nan 8.250 nan 0.000 0.439 166 Q N -0.275 119.454 119.800 -0.119 0.000 2.135 166 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 166 Q C 2.033 178.006 176.000 -0.044 0.000 0.981 166 Q CA 1.640 57.289 55.803 -0.257 0.000 0.856 166 Q CB -0.140 28.189 28.738 -0.681 0.000 0.902 166 Q HN 0.366 nan 8.270 nan 0.000 0.425 167 A N 0.933 123.823 122.820 0.117 0.000 1.898 167 A HA -0.181 4.139 4.320 0.000 0.000 0.216 167 A C 2.024 179.646 177.584 0.064 0.000 1.181 167 A CA 1.444 53.611 52.037 0.216 0.000 0.620 167 A CB -0.371 18.727 19.000 0.164 0.000 0.819 167 A HN 0.185 nan 8.150 nan 0.000 0.442 168 R N -0.098 120.421 120.500 0.031 0.000 2.073 168 R HA -0.142 4.198 4.340 0.000 0.000 0.229 168 R C 2.590 178.916 176.300 0.045 0.000 1.120 168 R CA 1.470 57.588 56.100 0.030 0.000 0.967 168 R CB -0.303 30.037 30.300 0.068 0.000 0.862 168 R HN 0.831 nan 8.270 nan 0.000 0.436 169 Q N -0.645 119.157 119.800 0.002 0.000 2.170 169 Q HA -0.106 4.234 4.340 0.000 0.000 0.203 169 Q C 1.674 177.687 176.000 0.021 0.000 0.976 169 Q CA 1.597 57.391 55.803 -0.014 0.000 0.858 169 Q CB -0.136 28.558 28.738 -0.073 0.000 0.907 169 Q HN 0.312 nan 8.270 nan 0.000 0.433 170 A N 1.336 124.182 122.820 0.043 0.000 1.935 170 A HA 0.229 4.549 4.320 0.000 0.000 0.214 170 A C 2.397 180.003 177.584 0.037 0.000 1.178 170 A CA 1.070 53.144 52.037 0.061 0.000 0.640 170 A CB -0.681 18.397 19.000 0.129 0.000 0.825 170 A HN 0.519 nan 8.150 nan 0.000 0.447 171 A N 1.079 123.894 122.820 -0.009 0.000 1.933 171 A HA -0.154 4.166 4.320 0.000 0.000 0.218 171 A C 2.041 179.694 177.584 0.115 0.000 1.175 171 A CA 1.891 53.859 52.037 -0.116 0.000 0.628 171 A CB -0.435 18.265 19.000 -0.499 0.000 0.814 171 A HN 0.605 nan 8.150 nan 0.000 0.444 172 R N 0.385 121.032 120.500 0.245 0.000 2.357 172 R HA 0.285 4.625 4.340 0.000 0.000 0.202 172 R C 1.533 177.921 176.300 0.148 0.000 1.047 172 R CA 1.232 57.506 56.100 0.290 0.000 1.034 172 R CB -1.443 28.975 30.300 0.197 0.000 0.875 172 R HN 0.271 nan 8.270 nan 0.000 0.473 173 A N 1.205 124.087 122.820 0.104 0.000 1.997 173 A HA -0.165 4.155 4.320 0.000 0.000 0.221 173 A C 2.143 179.767 177.584 0.067 0.000 1.172 173 A CA 2.028 54.104 52.037 0.066 0.000 0.645 173 A CB -0.652 18.376 19.000 0.046 0.000 0.813 173 A HN 0.401 nan 8.150 nan 0.000 0.454 174 V N -2.828 117.145 119.914 0.097 0.000 3.608 174 V HA 0.315 4.435 4.120 0.000 0.000 0.269 174 V C 0.843 176.976 176.094 0.065 0.000 1.245 174 V CA -0.184 62.163 62.300 0.078 0.000 1.138 174 V CB -0.956 30.920 31.823 0.089 0.000 0.841 174 V HN 0.333 nan 8.190 nan 0.000 0.451 175 L N 3.080 124.343 121.223 0.066 0.000 2.490 175 L HA 0.288 4.628 4.340 0.000 0.000 0.274 175 L C -1.645 175.221 176.870 -0.007 0.000 1.201 175 L CA -1.212 53.624 54.840 -0.006 0.000 0.869 175 L CB 0.228 42.251 42.059 -0.061 0.000 1.123 175 L HN 0.203 nan 8.230 nan 0.000 0.484 176 P HA 0.156 nan 4.420 nan 0.000 0.276 176 P C -0.153 177.137 177.300 -0.017 0.000 1.252 176 P CA -0.584 62.506 63.100 -0.017 0.000 0.802 176 P CB 0.745 32.431 31.700 -0.024 0.000 1.035 177 N N 0.727 119.420 118.700 -0.013 0.000 2.192 177 N HA -0.165 4.575 4.740 0.000 0.000 0.188 177 N C 1.676 177.177 175.510 -0.014 0.000 1.013 177 N CA 1.749 54.793 53.050 -0.010 0.000 0.863 177 N CB -0.862 37.616 38.487 -0.015 0.000 0.990 177 N HN 0.515 nan 8.380 nan 0.000 0.430 178 A N 0.016 122.824 122.820 -0.021 0.000 2.168 178 A HA 0.006 4.326 4.320 0.000 0.000 0.215 178 A C 0.897 178.464 177.584 -0.029 0.000 1.152 178 A CA 0.433 52.456 52.037 -0.024 0.000 0.716 178 A CB -0.623 18.361 19.000 -0.027 0.000 0.794 178 A HN 0.181 nan 8.150 nan 0.000 0.465 179 T N 1.730 116.264 114.554 -0.034 0.000 2.905 179 T HA 0.058 4.408 4.350 0.000 0.000 0.299 179 T C 0.225 174.904 174.700 -0.036 0.000 1.024 179 T CA 0.118 62.191 62.100 -0.044 0.000 1.151 179 T CB 0.285 69.120 68.868 -0.055 0.000 0.987 179 T HN 0.558 nan 8.240 nan 0.000 0.535 180 E N 1.471 121.648 120.200 -0.038 0.000 2.413 180 E HA 0.166 4.516 4.350 0.000 0.000 0.263 180 E C 0.079 176.662 176.600 -0.029 0.000 1.015 180 E CA 0.039 56.419 56.400 -0.034 0.000 0.916 180 E CB 0.631 30.311 29.700 -0.034 0.000 0.947 180 E HN 0.607 nan 8.360 nan 0.000 0.440 181 T N 2.984 117.522 114.554 -0.027 0.000 2.864 181 T HA 0.619 4.970 4.350 0.000 0.000 0.289 181 T C -1.233 173.449 174.700 -0.029 0.000 1.082 181 T CA -0.687 61.403 62.100 -0.016 0.000 1.009 181 T CB 0.925 69.786 68.868 -0.012 0.000 1.234 181 T HN 0.501 nan 8.240 nan 0.000 0.526 182 R N 1.162 121.661 120.500 -0.001 0.000 2.604 182 R HA 0.752 5.092 4.340 0.000 0.000 0.281 182 R C -1.401 174.944 176.300 0.077 0.000 1.020 182 R CA -0.773 55.310 56.100 -0.029 0.000 0.899 182 R CB 2.209 32.517 30.300 0.013 0.000 1.205 182 R HN 0.630 nan 8.270 nan 0.000 0.450 183 I N 1.604 122.218 120.570 0.073 0.000 2.692 183 I HA 0.304 4.474 4.170 0.000 0.000 0.293 183 I C -1.326 174.968 176.117 0.295 0.000 1.200 183 I CA -0.988 60.421 61.300 0.182 0.000 1.036 183 I CB 2.245 40.313 38.000 0.115 0.000 1.258 183 I HN 0.324 nan 8.210 nan 0.000 0.421 184 V N 7.470 127.586 119.914 0.336 0.000 2.432 184 V HA 0.401 4.521 4.120 0.000 0.000 0.275 184 V C -0.299 175.962 176.094 0.278 0.000 1.043 184 V CA -0.393 62.102 62.300 0.324 0.000 0.925 184 V CB 1.368 33.329 31.823 0.229 0.000 0.985 184 V HN 0.438 nan 8.190 nan 0.000 0.466 185 V N 4.194 124.290 119.914 0.303 0.000 2.444 185 V HA 0.485 4.605 4.120 0.000 0.000 0.294 185 V C 0.060 176.337 176.094 0.304 0.000 1.022 185 V CA -0.333 62.118 62.300 0.251 0.000 0.850 185 V CB 2.016 34.005 31.823 0.276 0.000 0.992 185 V HN 0.915 nan 8.190 nan 0.000 0.426 186 T N 3.570 118.211 114.554 0.145 0.000 2.807 186 T HA 0.782 5.132 4.350 0.000 0.000 0.279 186 T C 0.188 174.931 174.700 0.072 0.000 0.993 186 T CA -0.447 61.758 62.100 0.175 0.000 0.970 186 T CB 1.677 70.584 68.868 0.064 0.000 0.950 186 T HN 1.020 nan 8.240 nan 0.000 0.441 187 G N 2.318 111.197 108.800 0.131 0.000 2.696 187 G HA2 0.555 4.515 3.960 0.000 0.000 0.295 187 G HA3 0.555 4.515 3.960 0.000 0.000 0.295 187 G C -0.770 174.112 174.900 -0.032 0.000 1.398 187 G CA -1.078 43.776 45.100 -0.410 0.000 0.920 187 G HN 0.739 nan 8.290 nan 0.000 0.492 188 N N -0.527 118.066 118.700 -0.178 0.000 2.381 188 N HA 0.147 4.887 4.740 0.000 0.000 0.254 188 N C 0.808 176.497 175.510 0.300 0.000 1.264 188 N CA -0.512 52.546 53.050 0.013 0.000 0.942 188 N CB 0.628 39.049 38.487 -0.110 0.000 1.190 188 N HN 0.384 nan 8.380 nan 0.000 0.495 189 Y N -0.722 119.755 120.300 0.294 0.000 2.151 189 Y HA -0.139 4.411 4.550 0.000 0.000 0.284 189 Y C 2.533 178.606 175.900 0.288 0.000 1.166 189 Y CA 1.294 59.635 58.100 0.400 0.000 1.163 189 Y CB -0.703 37.901 38.460 0.240 0.000 0.974 189 Y HN 0.652 nan 8.280 nan 0.000 0.511 190 R N 0.098 120.765 120.500 0.279 0.000 2.073 190 R HA -0.132 4.208 4.340 0.000 0.000 0.234 190 R C 2.420 178.789 176.300 0.115 0.000 1.134 190 R CA 1.270 57.460 56.100 0.151 0.000 0.952 190 R CB -0.349 29.974 30.300 0.040 0.000 0.850 190 R HN 0.267 nan 8.270 nan 0.000 0.433 191 A N 0.123 122.915 122.820 -0.047 0.000 1.902 191 A HA -0.190 4.130 4.320 0.000 0.000 0.217 191 A C 1.910 179.544 177.584 0.083 0.000 1.181 191 A CA 1.370 53.257 52.037 -0.249 0.000 0.623 191 A CB -1.043 17.364 19.000 -0.988 0.000 0.818 191 A HN 0.587 nan 8.150 nan 0.000 0.443 192 W N -0.316 121.178 121.300 0.323 0.000 2.358 192 W HA -0.135 4.525 4.660 0.000 0.000 0.303 192 W C 2.685 179.511 176.519 0.512 0.000 1.208 192 W CA 1.399 59.073 57.345 0.548 0.000 1.274 192 W CB -0.166 29.621 29.460 0.546 0.000 1.138 192 W HN 0.244 nan 8.180 nan 0.000 0.515 193 R N -0.916 119.998 120.500 0.691 0.000 2.091 193 R HA -0.234 4.106 4.340 0.000 0.000 0.238 193 R C 1.937 178.489 176.300 0.420 0.000 1.136 193 R CA 1.997 58.419 56.100 0.535 0.000 0.959 193 R CB -0.902 29.626 30.300 0.380 0.000 0.856 193 R HN 0.294 nan 8.270 nan 0.000 0.437 194 H N -0.045 119.184 119.070 0.265 0.000 2.357 194 H HA -0.150 4.406 4.556 0.000 0.000 0.301 194 H C 1.770 177.233 175.328 0.225 0.000 1.082 194 H CA 1.818 57.990 56.048 0.205 0.000 1.342 194 H CB -0.288 29.570 29.762 0.161 0.000 1.389 194 H HN 0.170 nan 8.280 nan 0.000 0.511 195 F N 0.652 120.634 119.950 0.054 0.000 2.069 195 F HA -0.197 4.330 4.527 0.000 0.000 0.298 195 F C 2.132 177.859 175.800 -0.123 0.000 1.113 195 F CA 1.926 59.809 58.000 -0.194 0.000 1.214 195 F CB -0.624 38.314 39.000 -0.103 0.000 0.978 195 F HN 0.220 nan 8.300 nan 0.000 0.474 196 I N 0.430 120.976 120.570 -0.041 0.000 2.179 196 I HA -0.310 3.860 4.170 0.000 0.000 0.242 196 I C 2.752 178.723 176.117 -0.242 0.000 1.088 196 I CA 1.304 62.433 61.300 -0.285 0.000 1.357 196 I CB -1.067 36.693 38.000 -0.401 0.000 1.051 196 I HN 0.265 nan 8.210 nan 0.000 0.409 197 A N 0.096 122.896 122.820 -0.033 0.000 1.917 197 A HA -0.277 4.043 4.320 0.000 0.000 0.219 197 A C 2.231 179.788 177.584 -0.044 0.000 1.182 197 A CA 2.092 54.197 52.037 0.113 0.000 0.633 197 A CB -0.524 18.588 19.000 0.188 0.000 0.819 197 A HN 0.330 nan 8.150 nan 0.000 0.448 198 M N -1.514 117.973 119.600 -0.189 0.000 2.287 198 M HA 0.077 4.557 4.480 0.000 0.000 0.266 198 M C 1.854 178.059 176.300 -0.159 0.000 1.079 198 M CA 1.215 56.419 55.300 -0.159 0.000 1.146 198 M CB -0.242 32.252 32.600 -0.176 0.000 1.374 198 M HN 0.224 nan 8.290 nan 0.000 0.435 199 R N -1.089 119.201 120.500 -0.350 0.000 2.254 199 R HA 0.379 4.719 4.340 0.000 0.000 0.193 199 R C 0.852 176.991 176.300 -0.269 0.000 0.929 199 R CA 0.713 56.596 56.100 -0.362 0.000 1.038 199 R CB -0.697 29.178 30.300 -0.708 0.000 1.009 199 R HN 0.238 nan 8.270 nan 0.000 0.512 200 A N 1.410 124.080 122.820 -0.250 0.000 2.648 200 A HA 0.195 4.515 4.320 0.000 0.000 0.269 200 A C 0.291 177.828 177.584 -0.079 0.000 1.392 200 A CA -0.009 51.936 52.037 -0.154 0.000 1.019 200 A CB -0.261 18.646 19.000 -0.155 0.000 1.009 200 A HN 0.080 nan 8.150 nan 0.000 0.565 201 S N -0.668 114.989 115.700 -0.072 0.000 2.566 201 S HA 0.360 4.830 4.470 0.000 0.000 0.298 201 S C 0.978 175.529 174.600 -0.082 0.000 1.083 201 S CA 0.051 58.223 58.200 -0.046 0.000 0.978 201 S CB 1.183 64.394 63.200 0.018 0.000 1.073 201 S HN 0.581 nan 8.310 nan 0.000 0.491 202 E N 1.712 121.817 120.200 -0.159 0.000 2.265 202 E HA -0.172 4.178 4.350 0.000 0.000 0.196 202 E C 0.865 177.349 176.600 -0.194 0.000 0.996 202 E CA 1.262 57.547 56.400 -0.192 0.000 0.832 202 E CB -0.370 29.183 29.700 -0.245 0.000 0.756 202 E HN 0.740 nan 8.360 nan 0.000 0.491 203 H N 1.100 120.160 119.070 -0.017 0.000 2.462 203 H HA 0.204 4.761 4.556 0.000 0.000 0.292 203 H C 0.938 176.254 175.328 -0.021 0.000 1.049 203 H CA 0.858 56.897 56.048 -0.016 0.000 1.334 203 H CB -0.226 29.529 29.762 -0.011 0.000 1.404 203 H HN 0.302 nan 8.280 nan 0.000 0.544 204 A N 1.387 124.247 122.820 0.068 0.000 2.332 204 A HA 0.036 4.356 4.320 0.000 0.000 0.258 204 A C 0.413 177.999 177.584 0.002 0.000 1.087 204 A CA -0.490 51.561 52.037 0.022 0.000 0.802 204 A CB 0.366 19.352 19.000 -0.023 0.000 1.042 204 A HN 0.172 nan 8.150 nan 0.000 0.489 205 D N 0.555 120.956 120.400 0.001 0.000 2.472 205 D HA 0.038 4.678 4.640 0.000 0.000 0.237 205 D C 1.682 177.973 176.300 -0.016 0.000 1.141 205 D CA 0.645 54.642 54.000 -0.006 0.000 0.875 205 D CB 1.075 41.874 40.800 -0.002 0.000 1.192 205 D HN 0.425 nan 8.370 nan 0.000 0.450 206 V N 1.753 121.656 119.914 -0.018 0.000 2.594 206 V HA -0.168 3.952 4.120 0.000 0.000 0.253 206 V C 1.987 178.067 176.094 -0.023 0.000 1.069 206 V CA 1.821 64.107 62.300 -0.024 0.000 1.082 206 V CB -0.557 31.253 31.823 -0.022 0.000 0.680 206 V HN 0.648 nan 8.190 nan 0.000 0.469 207 E N 0.311 120.502 120.200 -0.016 0.000 2.046 207 E HA -0.164 4.186 4.350 0.000 0.000 0.190 207 E C 2.172 178.768 176.600 -0.007 0.000 0.982 207 E CA 1.630 58.022 56.400 -0.013 0.000 0.800 207 E CB -0.156 29.539 29.700 -0.008 0.000 0.756 207 E HN 0.684 nan 8.360 nan 0.000 0.449 208 I N 0.788 121.359 120.570 0.002 0.000 2.493 208 I HA -0.215 3.955 4.170 0.000 0.000 0.254 208 I C 2.656 178.754 176.117 -0.032 0.000 1.160 208 I CA 0.724 62.035 61.300 0.019 0.000 1.445 208 I CB -0.054 37.972 38.000 0.043 0.000 1.086 208 I HN 0.074 nan 8.210 nan 0.000 0.433 209 R N 0.720 121.187 120.500 -0.056 0.000 2.092 209 R HA -0.209 4.131 4.340 0.000 0.000 0.231 209 R C 2.475 178.731 176.300 -0.073 0.000 1.119 209 R CA 1.387 57.435 56.100 -0.086 0.000 0.970 209 R CB -0.233 30.026 30.300 -0.069 0.000 0.864 209 R HN 0.307 nan 8.270 nan 0.000 0.440 210 R N 0.343 120.812 120.500 -0.050 0.000 2.075 210 R HA -0.138 4.202 4.340 0.000 0.000 0.232 210 R C 2.315 178.584 176.300 -0.052 0.000 1.126 210 R CA 1.296 57.366 56.100 -0.050 0.000 0.963 210 R CB -0.287 29.989 30.300 -0.040 0.000 0.858 210 R HN 0.222 nan 8.270 nan 0.000 0.435 211 L N 0.626 121.834 121.223 -0.026 0.000 2.017 211 L HA -0.055 4.285 4.340 0.000 0.000 0.208 211 L C 2.246 179.126 176.870 0.017 0.000 1.073 211 L CA 2.210 57.047 54.840 -0.005 0.000 0.745 211 L CB -0.699 41.399 42.059 0.066 0.000 0.894 211 L HN 0.225 nan 8.230 nan 0.000 0.432 212 A N -0.300 122.535 122.820 0.025 0.000 1.902 212 A HA -0.167 4.153 4.320 0.000 0.000 0.217 212 A C 2.197 179.732 177.584 -0.082 0.000 1.181 212 A CA 1.866 53.901 52.037 -0.004 0.000 0.623 212 A CB -0.778 18.023 19.000 -0.333 0.000 0.818 212 A HN 0.458 nan 8.150 nan 0.000 0.443 213 I N -0.172 120.334 120.570 -0.106 0.000 2.226 213 I HA -0.194 3.976 4.170 0.000 0.000 0.245 213 I C 2.482 178.520 176.117 -0.132 0.000 1.100 213 I CA 2.032 63.265 61.300 -0.112 0.000 1.374 213 I CB -1.168 36.781 38.000 -0.084 0.000 1.057 213 I HN 0.451 nan 8.210 nan 0.000 0.413 214 E N 0.732 120.848 120.200 -0.140 0.000 2.072 214 E HA -0.177 4.173 4.350 0.000 0.000 0.191 214 E C 2.402 178.826 176.600 -0.293 0.000 0.985 214 E CA 1.498 57.788 56.400 -0.182 0.000 0.801 214 E CB -0.308 29.289 29.700 -0.172 0.000 0.750 214 E HN 0.426 nan 8.360 nan 0.000 0.452 215 C N 0.098 119.182 119.300 -0.360 0.000 2.413 215 C HA -0.116 4.344 4.460 0.000 0.000 0.276 215 C C 2.619 177.358 174.990 -0.418 0.000 1.236 215 C CA 0.920 59.591 59.018 -0.578 0.000 1.735 215 C CB -1.239 26.247 27.740 -0.423 0.000 2.031 215 C HN 0.560 nan 8.230 nan 0.000 0.474 216 L N 1.469 122.516 121.223 -0.293 0.000 2.042 216 L HA -0.157 4.183 4.340 0.000 0.000 0.210 216 L C 2.664 179.375 176.870 -0.265 0.000 1.076 216 L CA 1.885 56.536 54.840 -0.316 0.000 0.749 216 L CB -0.719 41.196 42.059 -0.241 0.000 0.893 216 L HN 0.268 nan 8.230 nan 0.000 0.432 217 R N -0.812 119.574 120.500 -0.190 0.000 2.081 217 R HA -0.162 4.178 4.340 0.000 0.000 0.235 217 R C 2.231 178.454 176.300 -0.129 0.000 1.131 217 R CA 1.906 57.929 56.100 -0.128 0.000 0.960 217 R CB -0.471 29.771 30.300 -0.096 0.000 0.856 217 R HN 0.616 nan 8.270 nan 0.000 0.436 218 Q N 0.429 120.137 119.800 -0.153 0.000 2.123 218 Q HA -0.064 4.276 4.340 0.000 0.000 0.199 218 Q C 2.301 178.240 176.000 -0.102 0.000 0.966 218 Q CA 0.980 56.742 55.803 -0.069 0.000 0.845 218 Q CB -0.031 28.725 28.738 0.030 0.000 0.907 218 Q HN 0.332 nan 8.270 nan 0.000 0.439 219 L N 0.238 121.303 121.223 -0.263 0.000 2.093 219 L HA -0.143 4.197 4.340 0.000 0.000 0.208 219 L C 2.447 179.080 176.870 -0.394 0.000 1.085 219 L CA 0.921 55.459 54.840 -0.502 0.000 0.755 219 L CB -0.492 40.865 42.059 -1.170 0.000 0.904 219 L HN 0.177 nan 8.230 nan 0.000 0.435 220 A N -0.192 122.459 122.820 -0.282 0.000 2.070 220 A HA -0.095 4.225 4.320 0.000 0.000 0.220 220 A C 2.453 180.043 177.584 0.009 0.000 1.159 220 A CA 1.546 53.564 52.037 -0.032 0.000 0.656 220 A CB -0.504 18.503 19.000 0.012 0.000 0.800 220 A HN 0.404 nan 8.150 nan 0.000 0.453 221 A N -0.876 121.929 122.820 -0.025 0.000 1.970 221 A HA 0.166 4.486 4.320 0.000 0.000 0.216 221 A C 2.123 179.720 177.584 0.023 0.000 1.170 221 A CA 1.411 53.452 52.037 0.005 0.000 0.645 221 A CB -0.478 18.521 19.000 -0.002 0.000 0.816 221 A HN 0.304 nan 8.150 nan 0.000 0.447 222 V N -1.081 118.840 119.914 0.011 0.000 2.407 222 V HA 0.133 4.253 4.120 0.000 0.000 0.245 222 V C 1.508 177.654 176.094 0.087 0.000 1.041 222 V CA 1.605 63.934 62.300 0.047 0.000 1.040 222 V CB -0.264 31.582 31.823 0.039 0.000 0.671 222 V HN 0.570 nan 8.190 nan 0.000 0.455 223 A N -0.665 122.205 122.820 0.083 0.000 3.317 223 A HA 0.574 4.894 4.320 0.000 0.000 0.307 223 A C -1.779 175.898 177.584 0.155 0.000 1.003 223 A CA -0.855 51.239 52.037 0.095 0.000 0.882 223 A CB 0.424 19.365 19.000 -0.098 0.000 1.136 223 A HN 0.265 nan 8.150 nan 0.000 0.488 224 P HA -0.245 nan 4.420 nan 0.000 0.215 224 P C 1.828 179.203 177.300 0.125 0.000 1.157 224 P CA 2.416 65.593 63.100 0.128 0.000 0.874 224 P CB 0.277 32.030 31.700 0.090 0.000 0.790 225 A N -0.917 121.957 122.820 0.091 0.000 2.019 225 A HA -0.121 4.199 4.320 0.000 0.000 0.219 225 A C 2.230 179.824 177.584 0.016 0.000 1.164 225 A CA 1.565 53.641 52.037 0.065 0.000 0.644 225 A CB -1.528 17.518 19.000 0.077 0.000 0.805 225 A HN 0.091 nan 8.150 nan 0.000 0.449 226 V N -2.213 117.673 119.914 -0.047 0.000 2.951 226 V HA -0.045 4.075 4.120 0.000 0.000 0.255 226 V C 1.440 177.225 176.094 -0.515 0.000 1.088 226 V CA 1.335 63.450 62.300 -0.308 0.000 1.109 226 V CB -0.698 30.782 31.823 -0.572 0.000 0.724 226 V HN 0.591 nan 8.190 nan 0.000 0.471 227 F N -0.765 119.235 119.950 0.084 0.000 2.746 227 F HA 0.495 5.022 4.527 0.000 0.000 0.320 227 F C 2.020 177.954 175.800 0.223 0.000 1.097 227 F CA 0.412 58.547 58.000 0.224 0.000 1.195 227 F CB -0.261 38.827 39.000 0.147 0.000 1.056 227 F HN -0.001 nan 8.300 nan 0.000 0.562 228 A N 0.794 123.754 122.820 0.234 0.000 1.978 228 A HA -0.234 4.087 4.320 0.000 0.000 0.220 228 A C 2.054 179.711 177.584 0.121 0.000 1.170 228 A CA 2.127 54.260 52.037 0.160 0.000 0.636 228 A CB -0.756 18.301 19.000 0.095 0.000 0.810 228 A HN 0.482 nan 8.150 nan 0.000 0.448 229 D N -1.219 119.217 120.400 0.060 0.000 2.378 229 D HA -0.074 4.566 4.640 0.000 0.000 0.222 229 D C -0.054 176.174 176.300 -0.120 0.000 0.980 229 D CA 0.114 54.081 54.000 -0.056 0.000 0.907 229 D CB -0.383 40.334 40.800 -0.137 0.000 0.899 229 D HN 0.403 nan 8.370 nan 0.000 0.527 230 F N 1.795 121.800 119.950 0.092 0.000 2.445 230 F HA 0.197 4.724 4.527 0.000 0.000 0.359 230 F C 1.086 176.922 175.800 0.060 0.000 1.101 230 F CA -0.385 57.666 58.000 0.085 0.000 1.177 230 F CB 0.840 39.916 39.000 0.126 0.000 1.110 230 F HN -0.298 nan 8.300 nan 0.000 0.522 231 E N 3.275 123.591 120.200 0.193 0.000 2.174 231 E HA 0.236 4.586 4.350 0.000 0.000 0.282 231 E C -0.777 175.892 176.600 0.115 0.000 0.992 231 E CA -0.506 55.967 56.400 0.120 0.000 0.803 231 E CB 2.265 32.005 29.700 0.067 0.000 1.090 231 E HN 0.235 nan 8.360 nan 0.000 0.396 232 V N 4.337 124.300 119.914 0.081 0.000 2.372 232 V HA 0.117 4.237 4.120 0.000 0.000 0.261 232 V C 0.498 176.609 176.094 0.029 0.000 1.055 232 V CA -0.195 62.134 62.300 0.047 0.000 0.930 232 V CB 0.534 32.372 31.823 0.025 0.000 1.031 232 V HN 0.657 nan 8.190 nan 0.000 0.479 233 T N 1.414 115.981 114.554 0.022 0.000 2.945 233 T HA 0.584 4.935 4.350 0.000 0.000 0.286 233 T C -0.096 174.603 174.700 -0.001 0.000 1.025 233 T CA -0.690 61.416 62.100 0.011 0.000 1.039 233 T CB 1.788 70.662 68.868 0.011 0.000 1.068 233 T HN 0.444 nan 8.240 nan 0.000 0.497 234 T N 2.311 116.862 114.554 -0.005 0.000 2.824 234 T HA 0.568 4.918 4.350 0.000 0.000 0.280 234 T C 0.160 174.852 174.700 -0.014 0.000 0.995 234 T CA -0.681 61.413 62.100 -0.011 0.000 1.009 234 T CB 0.571 69.434 68.868 -0.009 0.000 0.955 234 T HN 0.450 nan 8.240 nan 0.000 0.452 235 L N 1.563 122.775 121.223 -0.019 0.000 2.448 235 L HA 0.507 4.847 4.340 0.000 0.000 0.258 235 L C 2.070 178.930 176.870 -0.017 0.000 1.104 235 L CA -0.979 53.848 54.840 -0.021 0.000 0.800 235 L CB 0.147 42.189 42.059 -0.029 0.000 1.241 235 L HN 0.759 nan 8.230 nan 0.000 0.472 236 A N 0.806 123.616 122.820 -0.017 0.000 1.917 236 A HA -0.234 4.086 4.320 0.000 0.000 0.219 236 A C 1.541 179.117 177.584 -0.014 0.000 1.182 236 A CA 2.113 54.141 52.037 -0.014 0.000 0.633 236 A CB -0.787 18.205 19.000 -0.013 0.000 0.819 236 A HN 0.944 nan 8.150 nan 0.000 0.448 237 D N -2.077 118.314 120.400 -0.016 0.000 2.336 237 D HA 0.277 4.918 4.640 0.000 0.000 0.229 237 D C 1.138 177.429 176.300 -0.016 0.000 1.061 237 D CA 0.926 54.916 54.000 -0.015 0.000 0.875 237 D CB -0.743 40.047 40.800 -0.017 0.000 0.904 237 D HN 0.898 nan 8.370 nan 0.000 0.525 238 G N 0.120 108.910 108.800 -0.016 0.000 2.159 238 G HA2 -0.280 3.680 3.960 0.000 0.000 0.256 238 G HA3 -0.280 3.680 3.960 0.000 0.000 0.256 238 G C 0.484 175.372 174.900 -0.019 0.000 0.977 238 G CA 0.655 45.745 45.100 -0.016 0.000 0.652 238 G HN 0.800 nan 8.290 nan 0.000 0.531 239 T N -1.574 112.966 114.554 -0.023 0.000 2.899 239 T HA 0.655 5.005 4.350 0.000 0.000 0.284 239 T C -0.096 174.587 174.700 -0.028 0.000 1.004 239 T CA -0.251 61.833 62.100 -0.027 0.000 1.043 239 T CB 2.228 71.078 68.868 -0.031 0.000 1.013 239 T HN 0.366 nan 8.240 nan 0.000 0.518 240 E N 0.365 120.546 120.200 -0.032 0.000 2.195 240 E HA 0.655 5.005 4.350 0.000 0.000 0.271 240 E C -1.160 175.418 176.600 -0.035 0.000 0.923 240 E CA -1.045 55.337 56.400 -0.029 0.000 0.790 240 E CB 2.386 32.068 29.700 -0.030 0.000 1.155 240 E HN 0.371 nan 8.360 nan 0.000 0.402 241 V N 1.094 120.993 119.914 -0.025 0.000 2.962 241 V HA 0.729 4.849 4.120 0.000 0.000 0.313 241 V C -1.158 174.940 176.094 0.008 0.000 1.099 241 V CA -0.625 61.660 62.300 -0.023 0.000 0.971 241 V CB 2.061 33.865 31.823 -0.031 0.000 1.028 241 V HN 0.802 nan 8.190 nan 0.000 0.430 242 A N 2.405 125.243 122.820 0.030 0.000 2.343 242 A HA 0.864 5.184 4.320 0.000 0.000 0.308 242 A C -0.446 177.267 177.584 0.215 0.000 1.092 242 A CA -0.419 51.685 52.037 0.112 0.000 0.751 242 A CB 1.617 20.657 19.000 0.067 0.000 1.203 242 A HN 0.711 nan 8.150 nan 0.000 0.452 243 T N 1.094 115.783 114.554 0.224 0.000 2.893 243 T HA 0.736 5.087 4.350 0.000 0.000 0.291 243 T C -0.160 174.576 174.700 0.060 0.000 1.028 243 T CA -0.376 61.817 62.100 0.155 0.000 0.995 243 T CB 1.705 70.614 68.868 0.068 0.000 1.051 243 T HN 0.823 nan 8.240 nan 0.000 0.470 244 S N 0.000 115.657 115.700 -0.072 0.000 2.498 244 S HA 0.000 4.470 4.470 0.000 0.000 0.327 244 S CA 0.000 58.042 58.200 -0.263 0.000 1.107 244 S CB 0.000 62.751 63.200 -0.749 0.000 0.593 244 S HN 0.000 nan 8.310 nan 0.000 0.517