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 3i53_1_B DATA FIRST_RESID 9 DATA SEQUENCE GLRALADLAT PMAVRVAATL RVADHIAAGH RTAAEIASAA GAHADSLDRL DATA SEQUENCE LRHLVAVGLF TRDGQGVYGL TEFGEQLRDD HAAGKRKWLD MNSAVGRGDL DATA SEQUENCE GFVELAHSIR TGQPAYPVRY GTSFWEDLGS DPVLSASFDT LMXXXXXXXX DATA SEQUENCE TGIAAKYDWA ALGHVVDVGG GSGGLLSALL TAHEDLSGTV LDLQGPASAA DATA SEQUENCE HRRFLDTGLS GRAQVVVGSF FDPLPAGAGG YVLSAVLHDW DDLSAVAILR DATA SEQUENCE RCAEAAGSGG VVLVIEXXXX XXXAGTGMDL RMLTYFGGKX XXXAELGELA DATA SEQUENCE AQAGLAVRAA HPISYVSIVE MT 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 9 G C 0.000 174.891 174.900 -0.015 0.000 0.946 9 G CA 0.000 45.091 45.100 -0.014 0.000 0.502 10 L N 0.517 121.732 121.223 -0.013 0.000 2.127 10 L HA 0.247 4.584 4.340 -0.004 0.000 0.203 10 L C 2.552 179.413 176.870 -0.014 0.000 1.080 10 L CA 1.601 56.432 54.840 -0.014 0.000 0.768 10 L CB -0.474 41.578 42.059 -0.012 0.000 0.924 10 L HN 0.782 nan 8.230 nan 0.000 0.444 11 R N -0.206 120.287 120.500 -0.011 0.000 2.189 11 R HA -0.056 4.282 4.340 -0.004 0.000 0.223 11 R C 2.104 178.398 176.300 -0.010 0.000 1.092 11 R CA 1.188 57.282 56.100 -0.010 0.000 0.989 11 R CB 0.004 30.299 30.300 -0.008 0.000 0.876 11 R HN 0.474 nan 8.270 nan 0.000 0.457 12 A N 0.424 123.237 122.820 -0.011 0.000 1.898 12 A HA -0.027 4.291 4.320 -0.004 0.000 0.214 12 A C 2.018 179.591 177.584 -0.018 0.000 1.183 12 A CA 0.596 52.626 52.037 -0.012 0.000 0.622 12 A CB -0.364 18.628 19.000 -0.013 0.000 0.824 12 A HN 0.335 nan 8.150 nan 0.000 0.444 13 L N -0.727 120.482 121.223 -0.022 0.000 2.191 13 L HA -0.169 4.169 4.340 -0.004 0.000 0.212 13 L C 2.568 179.418 176.870 -0.033 0.000 1.103 13 L CA 1.032 55.854 54.840 -0.030 0.000 0.769 13 L CB -0.207 41.834 42.059 -0.030 0.000 0.908 13 L HN 0.454 nan 8.230 nan 0.000 0.438 14 A N -1.436 121.369 122.820 -0.026 0.000 2.275 14 A HA -0.032 4.286 4.320 -0.004 0.000 0.212 14 A C 0.439 178.010 177.584 -0.022 0.000 1.201 14 A CA -0.268 51.753 52.037 -0.025 0.000 0.843 14 A CB -0.411 18.578 19.000 -0.019 0.000 0.873 14 A HN 0.329 nan 8.150 nan 0.000 0.492 15 D N -0.294 120.095 120.400 -0.018 0.000 2.458 15 D HA 0.208 4.846 4.640 -0.004 0.000 0.243 15 D C 0.818 177.110 176.300 -0.013 0.000 1.146 15 D CA 0.407 54.401 54.000 -0.010 0.000 0.877 15 D CB 0.410 41.212 40.800 0.003 0.000 1.176 15 D HN 0.202 nan 8.370 nan 0.000 0.461 16 L N 3.296 124.511 121.223 -0.013 0.000 2.642 16 L HA 0.239 4.576 4.340 -0.004 0.000 0.233 16 L C 2.223 179.087 176.870 -0.010 0.000 1.077 16 L CA 0.243 55.076 54.840 -0.011 0.000 0.879 16 L CB -0.188 41.864 42.059 -0.012 0.000 1.151 16 L HN 0.539 nan 8.230 nan 0.000 0.495 17 A N 0.531 123.336 122.820 -0.025 0.000 1.865 17 A HA -0.216 4.102 4.320 -0.004 0.000 0.217 17 A C 2.320 179.894 177.584 -0.016 0.000 1.191 17 A CA 2.669 54.665 52.037 -0.068 0.000 0.623 17 A CB -0.893 18.021 19.000 -0.143 0.000 0.826 17 A HN 0.309 nan 8.150 nan 0.000 0.444 18 T N 0.169 114.778 114.554 0.092 0.000 2.737 18 T HA -0.044 4.304 4.350 -0.004 0.000 0.265 18 T C -0.181 174.584 174.700 0.108 0.000 1.038 18 T CA 1.718 63.945 62.100 0.212 0.000 1.144 18 T CB -1.099 67.892 68.868 0.205 0.000 0.866 18 T HN 0.398 nan 8.240 nan 0.000 0.434 19 P HA -0.018 nan 4.420 nan 0.000 0.215 19 P C 1.583 178.915 177.300 0.053 0.000 1.153 19 P CA 1.009 64.131 63.100 0.037 0.000 0.853 19 P CB -0.074 31.630 31.700 0.008 0.000 0.788 20 M N -1.233 118.394 119.600 0.046 0.000 2.200 20 M HA 0.011 4.488 4.480 -0.004 0.000 0.265 20 M C 2.110 178.447 176.300 0.061 0.000 1.066 20 M CA 1.435 56.763 55.300 0.048 0.000 1.127 20 M CB -1.902 30.713 32.600 0.025 0.000 1.379 20 M HN -0.117 nan 8.290 nan 0.000 0.420 21 A N 0.138 123.002 122.820 0.074 0.000 1.902 21 A HA -0.093 4.225 4.320 -0.004 0.000 0.217 21 A C 2.430 180.094 177.584 0.134 0.000 1.181 21 A CA 1.857 53.961 52.037 0.112 0.000 0.623 21 A CB -0.989 18.136 19.000 0.209 0.000 0.818 21 A HN 0.286 nan 8.150 nan 0.000 0.443 22 V N -0.030 119.959 119.914 0.125 0.000 2.295 22 V HA -0.296 3.821 4.120 -0.004 0.000 0.246 22 V C 2.623 178.784 176.094 0.111 0.000 1.049 22 V CA 2.359 64.728 62.300 0.115 0.000 1.024 22 V CB -0.887 30.981 31.823 0.074 0.000 0.648 22 V HN 0.537 nan 8.190 nan 0.000 0.447 23 R N -0.392 120.167 120.500 0.098 0.000 2.096 23 R HA -0.106 4.232 4.340 -0.004 0.000 0.235 23 R C 2.221 178.576 176.300 0.092 0.000 1.127 23 R CA 1.305 57.465 56.100 0.100 0.000 0.968 23 R CB -0.564 29.796 30.300 0.100 0.000 0.861 23 R HN 0.403 nan 8.270 nan 0.000 0.440 24 V N 0.912 120.875 119.914 0.082 0.000 2.358 24 V HA -0.225 3.893 4.120 -0.004 0.000 0.246 24 V C 2.406 178.544 176.094 0.073 0.000 1.047 24 V CA 1.927 64.267 62.300 0.067 0.000 1.035 24 V CB -0.642 31.212 31.823 0.051 0.000 0.658 24 V HN 0.411 nan 8.190 nan 0.000 0.452 25 A N 0.086 122.966 122.820 0.099 0.000 1.877 25 A HA -0.136 4.181 4.320 -0.004 0.000 0.216 25 A C 2.443 180.100 177.584 0.123 0.000 1.186 25 A CA 2.153 54.262 52.037 0.120 0.000 0.620 25 A CB -0.834 18.306 19.000 0.233 0.000 0.822 25 A HN 0.562 nan 8.150 nan 0.000 0.443 26 A N -0.895 121.998 122.820 0.122 0.000 1.877 26 A HA -0.107 4.211 4.320 -0.004 0.000 0.216 26 A C 2.319 179.949 177.584 0.076 0.000 1.186 26 A CA 2.393 54.491 52.037 0.103 0.000 0.620 26 A CB -1.372 17.692 19.000 0.107 0.000 0.822 26 A HN 0.449 nan 8.150 nan 0.000 0.443 27 T N 0.500 115.098 114.554 0.074 0.000 2.746 27 T HA -0.077 4.271 4.350 -0.004 0.000 0.267 27 T C 1.630 176.361 174.700 0.051 0.000 1.039 27 T CA 1.463 63.598 62.100 0.058 0.000 1.142 27 T CB -0.350 68.553 68.868 0.058 0.000 0.866 27 T HN 0.354 nan 8.240 nan 0.000 0.444 28 L N 0.314 121.572 121.223 0.059 0.000 2.552 28 L HA 0.192 4.530 4.340 -0.004 0.000 0.227 28 L C 0.615 177.539 176.870 0.091 0.000 1.146 28 L CA 0.204 55.089 54.840 0.075 0.000 0.858 28 L CB -0.371 41.723 42.059 0.059 0.000 0.969 28 L HN 0.258 nan 8.230 nan 0.000 0.451 29 R N -1.568 118.955 120.500 0.038 0.000 3.416 29 R HA -0.165 4.173 4.340 -0.004 0.000 0.263 29 R C 1.104 177.384 176.300 -0.032 0.000 1.053 29 R CA 0.197 56.272 56.100 -0.040 0.000 0.705 29 R CB -2.454 27.740 30.300 -0.177 0.000 1.124 29 R HN 0.117 nan 8.270 nan 0.000 0.444 30 V N -0.116 119.847 119.914 0.082 0.000 2.332 30 V HA -0.351 3.767 4.120 -0.004 0.000 0.248 30 V C 2.690 178.839 176.094 0.091 0.000 1.055 30 V CA 2.428 64.770 62.300 0.071 0.000 1.038 30 V CB -0.545 31.214 31.823 -0.108 0.000 0.651 30 V HN 0.734 nan 8.190 nan 0.000 0.450 31 A N -0.224 122.705 122.820 0.181 0.000 1.902 31 A HA -0.255 4.063 4.320 -0.004 0.000 0.217 31 A C 2.030 179.678 177.584 0.107 0.000 1.181 31 A CA 2.013 54.189 52.037 0.232 0.000 0.623 31 A CB -0.598 18.538 19.000 0.225 0.000 0.818 31 A HN 0.563 nan 8.150 nan 0.000 0.443 32 D N -0.794 119.609 120.400 0.006 0.000 2.084 32 D HA -0.151 4.487 4.640 -0.004 0.000 0.194 32 D C 1.769 178.042 176.300 -0.045 0.000 0.990 32 D CA 1.449 55.412 54.000 -0.062 0.000 0.826 32 D CB -0.588 40.103 40.800 -0.182 0.000 0.971 32 D HN 0.553 nan 8.370 nan 0.000 0.453 33 H N 0.697 119.766 119.070 -0.002 0.000 2.352 33 H HA -0.070 4.483 4.556 -0.004 0.000 0.299 33 H C 2.549 177.929 175.328 0.087 0.000 1.097 33 H CA 0.643 56.662 56.048 -0.049 0.000 1.311 33 H CB -0.396 29.265 29.762 -0.167 0.000 1.377 33 H HN 0.221 nan 8.280 nan 0.000 0.504 34 I N 0.605 121.297 120.570 0.203 0.000 2.127 34 I HA -0.275 3.893 4.170 -0.004 0.000 0.241 34 I C 2.804 179.023 176.117 0.170 0.000 1.075 34 I CA 1.188 62.599 61.300 0.184 0.000 1.334 34 I CB -0.406 37.696 38.000 0.169 0.000 1.040 34 I HN 0.166 nan 8.210 nan 0.000 0.405 35 A N 0.542 123.447 122.820 0.142 0.000 2.024 35 A HA -0.155 4.162 4.320 -0.004 0.000 0.220 35 A C 2.426 180.081 177.584 0.118 0.000 1.164 35 A CA 1.839 53.945 52.037 0.114 0.000 0.643 35 A CB -0.709 18.345 19.000 0.091 0.000 0.806 35 A HN 0.486 nan 8.150 nan 0.000 0.451 36 A N -2.317 120.598 122.820 0.158 0.000 2.067 36 A HA 0.385 4.703 4.320 -0.004 0.000 0.217 36 A C 1.854 179.556 177.584 0.198 0.000 1.156 36 A CA 1.662 53.812 52.037 0.188 0.000 0.683 36 A CB -0.453 18.695 19.000 0.246 0.000 0.808 36 A HN 1.692 nan 8.150 nan 0.000 0.455 37 G N -2.313 106.610 108.800 0.204 0.000 2.485 37 G HA2 -0.107 3.850 3.960 -0.004 0.000 0.181 37 G HA3 -0.107 3.850 3.960 -0.004 0.000 0.181 37 G C -0.176 174.736 174.900 0.021 0.000 0.999 37 G CA 0.004 45.149 45.100 0.074 0.000 0.721 37 G HN 0.563 nan 8.290 nan 0.000 0.486 38 H N 1.082 120.190 119.070 0.064 0.000 2.911 38 H HA 0.615 5.169 4.556 -0.003 0.000 0.273 38 H C 1.289 176.650 175.328 0.055 0.000 1.157 38 H CA -0.020 56.052 56.048 0.040 0.000 1.402 38 H CB 0.710 30.477 29.762 0.008 0.000 1.463 38 H HN 0.266 nan 8.280 nan 0.000 0.475 39 R N 1.453 122.037 120.500 0.141 0.000 2.437 39 R HA 0.139 4.476 4.340 -0.004 0.000 0.257 39 R C 0.018 176.442 176.300 0.206 0.000 0.927 39 R CA 0.073 56.271 56.100 0.162 0.000 1.078 39 R CB 0.852 31.231 30.300 0.130 0.000 1.161 39 R HN 0.369 nan 8.270 nan 0.000 0.529 40 T N -0.169 114.473 114.554 0.146 0.000 2.929 40 T HA 0.351 4.698 4.350 -0.004 0.000 0.284 40 T C 1.175 175.945 174.700 0.117 0.000 1.014 40 T CA -0.177 62.013 62.100 0.151 0.000 1.051 40 T CB 1.889 70.799 68.868 0.071 0.000 1.028 40 T HN 0.153 nan 8.240 nan 0.000 0.485 41 A N 2.234 125.137 122.820 0.138 0.000 1.865 41 A HA -0.020 4.298 4.320 -0.004 0.000 0.217 41 A C 2.491 180.059 177.584 -0.027 0.000 1.191 41 A CA 2.151 54.199 52.037 0.019 0.000 0.623 41 A CB -1.220 17.812 19.000 0.053 0.000 0.826 41 A HN 0.931 nan 8.150 nan 0.000 0.444 42 A N -0.425 122.390 122.820 -0.010 0.000 1.940 42 A HA -0.195 4.123 4.320 -0.004 0.000 0.219 42 A C 1.932 179.507 177.584 -0.016 0.000 1.176 42 A CA 1.773 53.793 52.037 -0.028 0.000 0.631 42 A CB -0.554 18.434 19.000 -0.020 0.000 0.814 42 A HN 0.676 nan 8.150 nan 0.000 0.446 43 E N -0.359 119.851 120.200 0.016 0.000 2.072 43 E HA -0.113 4.235 4.350 -0.004 0.000 0.191 43 E C 1.919 178.551 176.600 0.053 0.000 0.985 43 E CA 1.166 57.605 56.400 0.065 0.000 0.801 43 E CB -0.271 29.477 29.700 0.080 0.000 0.750 43 E HN 0.706 nan 8.360 nan 0.000 0.452 44 I N 1.271 121.831 120.570 -0.016 0.000 2.202 44 I HA -0.244 3.924 4.170 -0.004 0.000 0.242 44 I C 2.601 178.582 176.117 -0.226 0.000 1.091 44 I CA 0.943 62.154 61.300 -0.150 0.000 1.368 44 I CB -0.390 37.527 38.000 -0.139 0.000 1.058 44 I HN 0.066 nan 8.210 nan 0.000 0.410 45 A N -0.177 122.558 122.820 -0.141 0.000 1.978 45 A HA -0.250 4.068 4.320 -0.004 0.000 0.220 45 A C 2.485 179.998 177.584 -0.118 0.000 1.170 45 A CA 2.295 54.260 52.037 -0.119 0.000 0.636 45 A CB -0.701 18.245 19.000 -0.091 0.000 0.810 45 A HN 0.427 nan 8.150 nan 0.000 0.448 46 S N -0.736 114.902 115.700 -0.104 0.000 2.371 46 S HA 0.060 4.527 4.470 -0.004 0.000 0.224 46 S C 2.169 176.685 174.600 -0.139 0.000 1.029 46 S CA 1.380 59.535 58.200 -0.075 0.000 0.978 46 S CB -0.405 62.785 63.200 -0.015 0.000 0.833 46 S HN 0.783 nan 8.310 nan 0.000 0.466 47 A N 0.926 123.571 122.820 -0.292 0.000 1.897 47 A HA 0.376 4.694 4.320 -0.004 0.000 0.215 47 A C 2.213 179.485 177.584 -0.519 0.000 1.181 47 A CA 1.510 53.226 52.037 -0.535 0.000 0.620 47 A CB -0.985 17.297 19.000 -1.197 0.000 0.821 47 A HN 0.725 nan 8.150 nan 0.000 0.443 48 A N -1.437 121.074 122.820 -0.516 0.000 2.251 48 A HA 0.432 4.749 4.320 -0.004 0.000 0.209 48 A C 1.572 179.115 177.584 -0.068 0.000 1.187 48 A CA 0.990 52.925 52.037 -0.170 0.000 0.823 48 A CB -1.016 17.934 19.000 -0.084 0.000 0.846 48 A HN 1.878 nan 8.150 nan 0.000 0.486 49 G N -1.124 107.625 108.800 -0.086 0.000 2.314 49 G HA2 0.128 4.085 3.960 -0.004 0.000 0.292 49 G HA3 0.128 4.085 3.960 -0.004 0.000 0.292 49 G C 0.289 175.180 174.900 -0.015 0.000 1.059 49 G CA 0.609 45.688 45.100 -0.036 0.000 0.982 49 G HN 1.511 nan 8.290 nan 0.000 0.505 50 A N -0.774 122.032 122.820 -0.022 0.000 2.392 50 A HA 0.846 5.164 4.320 -0.004 0.000 0.283 50 A C -0.123 177.492 177.584 0.051 0.000 1.197 50 A CA -0.326 51.719 52.037 0.012 0.000 0.895 50 A CB 0.932 19.928 19.000 -0.007 0.000 1.400 50 A HN 1.200 nan 8.150 nan 0.000 0.461 51 H N 0.080 119.130 119.070 -0.033 0.000 2.705 51 H HA 0.552 5.106 4.556 -0.003 0.000 0.291 51 H C 0.986 176.296 175.328 -0.030 0.000 1.085 51 H CA 0.209 56.241 56.048 -0.027 0.000 1.357 51 H CB 1.146 30.895 29.762 -0.021 0.000 1.419 51 H HN 0.680 nan 8.280 nan 0.000 0.462 52 A N 3.702 126.342 122.820 -0.299 0.000 1.884 52 A HA -0.289 4.028 4.320 -0.004 0.000 0.219 52 A C 2.112 179.559 177.584 -0.227 0.000 1.197 52 A CA 2.204 54.103 52.037 -0.230 0.000 0.637 52 A CB -0.692 18.195 19.000 -0.188 0.000 0.827 52 A HN 0.880 nan 8.150 nan 0.000 0.450 53 D N -0.729 119.445 120.400 -0.377 0.000 2.104 53 D HA -0.111 4.526 4.640 -0.004 0.000 0.194 53 D C 2.093 178.377 176.300 -0.027 0.000 0.994 53 D CA 1.874 55.776 54.000 -0.163 0.000 0.830 53 D CB -0.135 40.592 40.800 -0.121 0.000 0.959 53 D HN 0.350 nan 8.370 nan 0.000 0.452 54 S N -0.521 115.228 115.700 0.082 0.000 2.383 54 S HA -0.109 4.358 4.470 -0.004 0.000 0.227 54 S C 1.771 176.390 174.600 0.032 0.000 1.026 54 S CA 0.713 58.986 58.200 0.122 0.000 0.981 54 S CB -0.386 62.942 63.200 0.213 0.000 0.818 54 S HN 0.331 nan 8.310 nan 0.000 0.472 55 L N 2.228 123.445 121.223 -0.010 0.000 2.083 55 L HA -0.095 4.243 4.340 -0.004 0.000 0.209 55 L C 1.847 178.656 176.870 -0.102 0.000 1.083 55 L CA 1.853 56.654 54.840 -0.065 0.000 0.752 55 L CB -0.631 41.370 42.059 -0.097 0.000 0.899 55 L HN 0.162 nan 8.230 nan 0.000 0.433 56 D N -0.738 119.623 120.400 -0.066 0.000 2.178 56 D HA -0.192 4.445 4.640 -0.004 0.000 0.201 56 D C 2.239 178.555 176.300 0.025 0.000 0.980 56 D CA 1.271 55.259 54.000 -0.021 0.000 0.842 56 D CB 0.062 40.886 40.800 0.040 0.000 0.948 56 D HN 0.313 nan 8.370 nan 0.000 0.472 57 R N -0.634 119.882 120.500 0.025 0.000 2.115 57 R HA -0.008 4.329 4.340 -0.004 0.000 0.226 57 R C 2.199 178.535 176.300 0.059 0.000 1.100 57 R CA 0.684 56.813 56.100 0.049 0.000 0.980 57 R CB -0.276 30.047 30.300 0.040 0.000 0.875 57 R HN 0.230 nan 8.270 nan 0.000 0.445 58 L N 0.869 122.106 121.223 0.024 0.000 2.056 58 L HA -0.090 4.248 4.340 -0.004 0.000 0.207 58 L C 1.888 178.792 176.870 0.057 0.000 1.078 58 L CA 1.566 56.432 54.840 0.044 0.000 0.749 58 L CB -0.199 41.862 42.059 0.004 0.000 0.901 58 L HN 0.118 nan 8.230 nan 0.000 0.433 59 L N -0.817 120.357 121.223 -0.081 0.000 2.083 59 L HA -0.191 4.147 4.340 -0.004 0.000 0.209 59 L C 2.762 179.693 176.870 0.101 0.000 1.083 59 L CA 1.231 55.959 54.840 -0.187 0.000 0.752 59 L CB -0.586 41.041 42.059 -0.719 0.000 0.899 59 L HN 0.267 nan 8.230 nan 0.000 0.433 60 R N -0.992 119.604 120.500 0.161 0.000 2.120 60 R HA -0.204 4.134 4.340 -0.004 0.000 0.234 60 R C 2.260 178.665 176.300 0.176 0.000 1.123 60 R CA 1.409 57.631 56.100 0.204 0.000 0.975 60 R CB -0.474 29.925 30.300 0.165 0.000 0.866 60 R HN 0.389 nan 8.270 nan 0.000 0.446 61 H N 0.905 120.029 119.070 0.090 0.000 2.389 61 H HA 0.019 4.573 4.556 -0.003 0.000 0.299 61 H C 1.791 177.180 175.328 0.102 0.000 1.081 61 H CA 1.319 57.413 56.048 0.076 0.000 1.345 61 H CB -0.058 29.737 29.762 0.054 0.000 1.393 61 H HN 0.047 nan 8.280 nan 0.000 0.520 62 L N -0.580 120.714 121.223 0.119 0.000 2.376 62 L HA -0.062 4.276 4.340 -0.004 0.000 0.219 62 L C 2.272 179.237 176.870 0.158 0.000 1.133 62 L CA 0.305 55.235 54.840 0.150 0.000 0.816 62 L CB -0.121 42.225 42.059 0.479 0.000 0.933 62 L HN 0.196 nan 8.230 nan 0.000 0.449 63 V N 0.412 120.445 119.914 0.198 0.000 2.307 63 V HA -0.241 3.877 4.120 -0.004 0.000 0.245 63 V C 2.742 178.857 176.094 0.036 0.000 1.045 63 V CA 1.848 64.254 62.300 0.178 0.000 1.024 63 V CB -0.667 31.277 31.823 0.202 0.000 0.651 63 V HN 0.479 nan 8.190 nan 0.000 0.449 64 A N -0.646 122.163 122.820 -0.019 0.000 2.070 64 A HA -0.117 4.201 4.320 -0.004 0.000 0.220 64 A C 2.257 179.757 177.584 -0.141 0.000 1.159 64 A CA 1.710 53.701 52.037 -0.076 0.000 0.656 64 A CB -0.423 18.528 19.000 -0.082 0.000 0.800 64 A HN 0.370 nan 8.150 nan 0.000 0.453 65 V N -1.385 118.414 119.914 -0.191 0.000 2.788 65 V HA 0.243 4.360 4.120 -0.004 0.000 0.251 65 V C 1.730 177.704 176.094 -0.200 0.000 1.068 65 V CA 1.279 63.452 62.300 -0.211 0.000 1.090 65 V CB -0.431 31.253 31.823 -0.232 0.000 0.710 65 V HN 1.096 nan 8.190 nan 0.000 0.467 66 G N -0.322 108.382 108.800 -0.159 0.000 2.145 66 G HA2 -0.181 3.777 3.960 -0.004 0.000 0.176 66 G HA3 -0.181 3.777 3.960 -0.004 0.000 0.176 66 G C 0.414 175.203 174.900 -0.185 0.000 1.013 66 G CA 0.318 45.307 45.100 -0.185 0.000 0.689 66 G HN 0.387 nan 8.290 nan 0.000 0.506 67 L N -1.700 119.392 121.223 -0.218 0.000 2.500 67 L HA 0.501 4.839 4.340 -0.004 0.000 0.219 67 L C 0.628 177.116 176.870 -0.637 0.000 1.057 67 L CA 0.413 54.977 54.840 -0.460 0.000 0.854 67 L CB 0.159 41.792 42.059 -0.710 0.000 1.078 67 L HN 0.162 nan 8.230 nan 0.000 0.480 68 F N -1.119 118.875 119.950 0.075 0.000 2.593 68 F HA 0.471 4.995 4.527 -0.004 0.000 0.320 68 F C 0.201 176.079 175.800 0.129 0.000 1.060 68 F CA -0.819 57.252 58.000 0.119 0.000 0.940 68 F CB 1.753 40.840 39.000 0.143 0.000 1.268 68 F HN -0.413 nan 8.300 nan 0.000 0.475 69 T N 1.751 116.518 114.554 0.355 0.000 2.888 69 T HA 0.619 4.967 4.350 -0.004 0.000 0.284 69 T C -1.047 173.745 174.700 0.153 0.000 1.017 69 T CA -0.755 61.464 62.100 0.198 0.000 1.022 69 T CB 1.617 70.565 68.868 0.133 0.000 1.013 69 T HN 0.579 nan 8.240 nan 0.000 0.465 70 R N 2.359 122.858 120.500 -0.001 0.000 2.533 70 R HA 0.413 4.750 4.340 -0.004 0.000 0.288 70 R C -1.555 174.643 176.300 -0.170 0.000 1.039 70 R CA -0.698 55.254 56.100 -0.247 0.000 0.909 70 R CB 1.097 31.158 30.300 -0.399 0.000 1.195 70 R HN 0.806 nan 8.270 nan 0.000 0.438 71 D N 2.374 122.666 120.400 -0.179 0.000 2.332 71 D HA 0.225 4.863 4.640 -0.004 0.000 0.252 71 D C 1.104 177.334 176.300 -0.116 0.000 1.050 71 D CA -0.600 53.335 54.000 -0.107 0.000 0.970 71 D CB 1.319 42.078 40.800 -0.068 0.000 1.141 71 D HN 0.544 nan 8.370 nan 0.000 0.485 72 G N -0.659 108.097 108.800 -0.073 0.000 2.615 72 G HA2 -0.280 3.677 3.960 -0.004 0.000 0.213 72 G HA3 -0.280 3.677 3.960 -0.004 0.000 0.213 72 G C 0.999 175.863 174.900 -0.060 0.000 1.135 72 G CA 0.603 45.666 45.100 -0.061 0.000 0.772 72 G HN 0.623 nan 8.290 nan 0.000 0.542 73 Q N -0.845 118.914 119.800 -0.069 0.000 2.376 73 Q HA 0.291 4.629 4.340 -0.004 0.000 0.206 73 Q C 1.753 177.710 176.000 -0.072 0.000 0.921 73 Q CA 0.895 56.664 55.803 -0.056 0.000 0.911 73 Q CB 0.131 28.843 28.738 -0.043 0.000 1.032 73 Q HN 0.429 nan 8.270 nan 0.000 0.510 74 G N 0.114 108.838 108.800 -0.127 0.000 2.184 74 G HA2 -0.182 3.775 3.960 -0.004 0.000 0.206 74 G HA3 -0.182 3.775 3.960 -0.004 0.000 0.206 74 G C -0.167 174.607 174.900 -0.210 0.000 0.995 74 G CA 0.091 45.090 45.100 -0.168 0.000 0.651 74 G HN 0.194 nan 8.290 nan 0.000 0.511 75 V N 1.333 121.148 119.914 -0.165 0.000 2.530 75 V HA 0.530 4.648 4.120 -0.004 0.000 0.282 75 V C 0.365 176.363 176.094 -0.161 0.000 1.048 75 V CA -0.379 61.871 62.300 -0.084 0.000 0.997 75 V CB 0.585 32.391 31.823 -0.029 0.000 0.987 75 V HN 0.236 nan 8.190 nan 0.000 0.477 76 Y N 2.294 122.606 120.300 0.020 0.000 2.419 76 Y HA 0.739 5.287 4.550 -0.003 0.000 0.328 76 Y C 0.790 176.733 175.900 0.071 0.000 1.162 76 Y CA 0.125 58.246 58.100 0.034 0.000 1.174 76 Y CB 2.097 40.545 38.460 -0.020 0.000 1.228 76 Y HN 0.779 nan 8.280 nan 0.000 0.473 77 G N 1.348 110.326 108.800 0.296 0.000 2.725 77 G HA2 0.617 4.575 3.960 -0.004 0.000 0.288 77 G HA3 0.617 4.575 3.960 -0.004 0.000 0.288 77 G C -2.265 172.826 174.900 0.317 0.000 1.399 77 G CA -0.847 44.397 45.100 0.239 0.000 0.859 77 G HN 0.296 nan 8.290 nan 0.000 0.479 78 L N 1.101 122.466 121.223 0.237 0.000 2.322 78 L HA 0.609 4.947 4.340 -0.004 0.000 0.279 78 L C 1.308 178.240 176.870 0.103 0.000 1.036 78 L CA -0.577 54.382 54.840 0.197 0.000 0.807 78 L CB 1.545 43.693 42.059 0.149 0.000 1.226 78 L HN 0.834 nan 8.230 nan 0.000 0.433 79 T N -1.798 112.792 114.554 0.060 0.000 2.849 79 T HA 0.314 4.662 4.350 -0.004 0.000 0.276 79 T C 0.996 175.702 174.700 0.009 0.000 0.971 79 T CA -0.544 61.603 62.100 0.078 0.000 0.949 79 T CB 0.696 69.660 68.868 0.161 0.000 1.093 79 T HN 0.608 nan 8.240 nan 0.000 0.545 80 E N 0.107 120.270 120.200 -0.062 0.000 2.049 80 E HA -0.139 4.209 4.350 -0.004 0.000 0.198 80 E C 1.758 178.130 176.600 -0.381 0.000 1.007 80 E CA 1.676 57.890 56.400 -0.310 0.000 0.809 80 E CB -0.450 28.866 29.700 -0.641 0.000 0.749 80 E HN 0.720 nan 8.360 nan 0.000 0.450 81 F N 0.511 120.394 119.950 -0.111 0.000 2.134 81 F HA -0.052 4.473 4.527 -0.004 0.000 0.299 81 F C 2.599 178.263 175.800 -0.227 0.000 1.097 81 F CA 1.041 58.947 58.000 -0.157 0.000 1.264 81 F CB -1.176 37.736 39.000 -0.146 0.000 1.001 81 F HN 0.060 nan 8.300 nan 0.000 0.479 82 G N -0.008 108.750 108.800 -0.070 0.000 2.462 82 G HA2 -0.213 3.745 3.960 -0.004 0.000 0.220 82 G HA3 -0.213 3.745 3.960 -0.004 0.000 0.220 82 G C 1.584 176.383 174.900 -0.168 0.000 1.121 82 G CA 0.728 45.667 45.100 -0.268 0.000 0.758 82 G HN 0.264 nan 8.290 nan 0.000 0.559 83 E N 0.649 120.765 120.200 -0.139 0.000 2.209 83 E HA -0.150 4.198 4.350 -0.004 0.000 0.196 83 E C 2.539 178.961 176.600 -0.297 0.000 0.993 83 E CA 0.806 57.130 56.400 -0.126 0.000 0.819 83 E CB -0.248 29.400 29.700 -0.087 0.000 0.745 83 E HN 0.629 nan 8.360 nan 0.000 0.477 84 Q N 0.044 119.559 119.800 -0.476 0.000 2.364 84 Q HA -0.034 4.304 4.340 -0.004 0.000 0.209 84 Q C 2.126 177.985 176.000 -0.235 0.000 0.977 84 Q CA 0.462 55.863 55.803 -0.671 0.000 0.885 84 Q CB -0.046 28.438 28.738 -0.422 0.000 0.941 84 Q HN 0.289 nan 8.270 nan 0.000 0.464 85 L N 0.424 121.574 121.223 -0.122 0.000 2.478 85 L HA -0.018 4.320 4.340 -0.004 0.000 0.223 85 L C 0.619 177.512 176.870 0.037 0.000 1.140 85 L CA 0.007 54.844 54.840 -0.005 0.000 0.842 85 L CB 0.018 42.100 42.059 0.038 0.000 0.953 85 L HN 0.078 nan 8.230 nan 0.000 0.452 86 R N 0.643 121.160 120.500 0.029 0.000 2.522 86 R HA -0.112 4.225 4.340 -0.004 0.000 0.284 86 R C 0.571 176.925 176.300 0.089 0.000 1.032 86 R CA 0.328 56.469 56.100 0.069 0.000 1.049 86 R CB 0.250 30.610 30.300 0.099 0.000 0.956 86 R HN 0.101 nan 8.270 nan 0.000 0.422 87 D N 0.725 121.159 120.400 0.056 0.000 2.348 87 D HA -0.134 4.504 4.640 -0.004 0.000 0.216 87 D C 0.873 177.211 176.300 0.064 0.000 0.970 87 D CA 0.784 54.816 54.000 0.054 0.000 0.889 87 D CB 0.294 41.104 40.800 0.018 0.000 0.912 87 D HN 0.437 nan 8.370 nan 0.000 0.524 88 D N -1.052 119.392 120.400 0.073 0.000 2.301 88 D HA -0.062 4.575 4.640 -0.004 0.000 0.206 88 D C 0.126 176.477 176.300 0.085 0.000 0.979 88 D CA 0.174 54.212 54.000 0.064 0.000 0.874 88 D CB -0.179 40.652 40.800 0.051 0.000 0.968 88 D HN 0.285 nan 8.370 nan 0.000 0.510 89 H N -0.335 118.749 119.070 0.023 0.000 3.134 89 H HA 0.075 4.629 4.556 -0.004 0.000 0.326 89 H C 1.249 176.594 175.328 0.029 0.000 1.017 89 H CA 0.669 56.731 56.048 0.023 0.000 1.359 89 H CB 1.012 30.790 29.762 0.027 0.000 1.300 89 H HN 0.020 nan 8.280 nan 0.000 0.596 90 A N 4.875 127.377 122.820 -0.530 0.000 1.902 90 A HA -0.142 4.175 4.320 -0.004 0.000 0.217 90 A C 2.452 179.957 177.584 -0.132 0.000 1.181 90 A CA 1.633 53.490 52.037 -0.300 0.000 0.623 90 A CB -1.217 17.589 19.000 -0.323 0.000 0.818 90 A HN 0.876 nan 8.150 nan 0.000 0.443 91 A N -1.261 121.504 122.820 -0.091 0.000 2.125 91 A HA 0.295 4.612 4.320 -0.004 0.000 0.219 91 A C 1.986 179.707 177.584 0.229 0.000 1.156 91 A CA 1.474 53.612 52.037 0.168 0.000 0.671 91 A CB -1.367 17.826 19.000 0.322 0.000 0.794 91 A HN 1.994 nan 8.150 nan 0.000 0.459 92 G N -0.495 108.440 108.800 0.225 0.000 2.341 92 G HA2 -0.323 3.634 3.960 -0.004 0.000 0.292 92 G HA3 -0.323 3.634 3.960 -0.004 0.000 0.292 92 G C 0.819 175.892 174.900 0.287 0.000 1.021 92 G CA 0.805 46.026 45.100 0.201 0.000 0.905 92 G HN 0.433 nan 8.290 nan 0.000 0.508 93 K N -0.056 120.532 120.400 0.313 0.000 2.057 93 K HA 0.021 4.339 4.320 -0.004 0.000 0.206 93 K C 2.480 179.278 176.600 0.329 0.000 1.050 93 K CA 0.829 57.340 56.287 0.373 0.000 0.935 93 K CB -0.310 32.303 32.500 0.188 0.000 0.715 93 K HN 0.391 nan 8.250 nan 0.000 0.439 94 R N 1.653 122.274 120.500 0.200 0.000 2.165 94 R HA -0.192 4.146 4.340 -0.004 0.000 0.254 94 R C 1.997 178.386 176.300 0.148 0.000 1.153 94 R CA 1.656 57.844 56.100 0.148 0.000 0.971 94 R CB -0.213 30.149 30.300 0.103 0.000 0.878 94 R HN 0.292 nan 8.270 nan 0.000 0.449 95 K N -1.385 119.089 120.400 0.124 0.000 2.147 95 K HA -0.178 4.139 4.320 -0.004 0.000 0.205 95 K C 1.976 178.605 176.600 0.048 0.000 1.049 95 K CA 1.671 57.976 56.287 0.030 0.000 0.936 95 K CB -0.179 32.268 32.500 -0.088 0.000 0.722 95 K HN 0.296 nan 8.250 nan 0.000 0.446 96 W N 0.669 122.031 121.300 0.104 0.000 2.519 96 W HA 0.010 4.667 4.660 -0.004 0.000 0.266 96 W C 1.538 178.128 176.519 0.118 0.000 1.253 96 W CA 0.436 57.854 57.345 0.122 0.000 1.274 96 W CB 0.045 29.565 29.460 0.100 0.000 1.114 96 W HN -0.017 nan 8.180 nan 0.000 0.596 97 L N -1.391 120.016 121.223 0.307 0.000 2.500 97 L HA 0.144 4.482 4.340 -0.004 0.000 0.219 97 L C 0.468 177.432 176.870 0.156 0.000 1.057 97 L CA -0.067 54.901 54.840 0.214 0.000 0.854 97 L CB -0.711 41.452 42.059 0.173 0.000 1.078 97 L HN -0.315 nan 8.230 nan 0.000 0.480 98 D N 1.303 121.781 120.400 0.130 0.000 2.426 98 D HA -0.052 4.586 4.640 -0.004 0.000 0.261 98 D C 1.271 177.620 176.300 0.082 0.000 1.245 98 D CA 0.397 54.451 54.000 0.090 0.000 0.917 98 D CB 0.761 41.600 40.800 0.066 0.000 1.123 98 D HN 0.090 nan 8.370 nan 0.000 0.508 99 M N 2.746 122.392 119.600 0.077 0.000 2.530 99 M HA -0.158 4.320 4.480 -0.004 0.000 0.261 99 M C 1.137 177.455 176.300 0.030 0.000 1.067 99 M CA 0.705 56.047 55.300 0.070 0.000 1.071 99 M CB -0.138 32.505 32.600 0.071 0.000 1.405 99 M HN 0.411 nan 8.290 nan 0.000 0.478 100 N N -0.263 118.450 118.700 0.021 0.000 2.415 100 N HA 0.050 4.788 4.740 -0.004 0.000 0.176 100 N C 0.278 175.777 175.510 -0.018 0.000 1.042 100 N CA 0.279 53.325 53.050 -0.008 0.000 0.902 100 N CB 0.298 38.783 38.487 -0.002 0.000 0.986 100 N HN 0.157 nan 8.380 nan 0.000 0.447 101 S N 0.307 116.013 115.700 0.010 0.000 2.592 101 S HA 0.353 4.820 4.470 -0.004 0.000 0.271 101 S C 1.403 176.010 174.600 0.013 0.000 1.326 101 S CA -0.306 57.901 58.200 0.012 0.000 1.024 101 S CB 1.676 64.897 63.200 0.034 0.000 0.921 101 S HN 0.318 nan 8.310 nan 0.000 0.527 102 A N 2.283 125.112 122.820 0.014 0.000 1.870 102 A HA -0.182 4.135 4.320 -0.004 0.000 0.219 102 A C 2.223 179.878 177.584 0.119 0.000 1.224 102 A CA 2.652 54.692 52.037 0.005 0.000 0.650 102 A CB -1.469 17.616 19.000 0.142 0.000 0.836 102 A HN 1.143 nan 8.150 nan 0.000 0.454 103 V N -2.304 117.759 119.914 0.247 0.000 2.719 103 V HA 0.170 4.287 4.120 -0.004 0.000 0.252 103 V C 2.211 178.506 176.094 0.335 0.000 1.065 103 V CA 1.814 64.344 62.300 0.385 0.000 1.086 103 V CB -1.301 30.763 31.823 0.402 0.000 0.700 103 V HN 0.498 nan 8.190 nan 0.000 0.467 104 G N 0.021 108.957 108.800 0.227 0.000 2.448 104 G HA2 -0.167 3.790 3.960 -0.004 0.000 0.218 104 G HA3 -0.167 3.790 3.960 -0.004 0.000 0.218 104 G C 1.749 176.754 174.900 0.175 0.000 1.135 104 G CA 0.765 45.990 45.100 0.208 0.000 0.784 104 G HN 0.536 nan 8.290 nan 0.000 0.543 105 R N 0.052 120.622 120.500 0.116 0.000 2.066 105 R HA 0.070 4.408 4.340 -0.004 0.000 0.224 105 R C 2.709 179.089 176.300 0.133 0.000 1.122 105 R CA 1.189 57.323 56.100 0.056 0.000 0.974 105 R CB -0.589 29.633 30.300 -0.129 0.000 0.871 105 R HN 0.243 nan 8.270 nan 0.000 0.435 106 G N 0.409 109.285 108.800 0.126 0.000 2.422 106 G HA2 -0.233 3.725 3.960 -0.004 0.000 0.218 106 G HA3 -0.233 3.725 3.960 -0.004 0.000 0.218 106 G C 0.753 175.835 174.900 0.303 0.000 1.140 106 G CA 0.863 46.009 45.100 0.077 0.000 0.775 106 G HN 0.330 nan 8.290 nan 0.000 0.545 107 D N 0.398 121.052 120.400 0.423 0.000 2.178 107 D HA -0.053 4.584 4.640 -0.004 0.000 0.201 107 D C 2.496 179.053 176.300 0.429 0.000 0.980 107 D CA 0.360 54.674 54.000 0.523 0.000 0.842 107 D CB -0.126 40.971 40.800 0.496 0.000 0.948 107 D HN 0.304 nan 8.370 nan 0.000 0.472 108 L N -0.280 121.112 121.223 0.282 0.000 2.362 108 L HA -0.003 4.335 4.340 -0.004 0.000 0.219 108 L C 2.387 179.316 176.870 0.098 0.000 1.134 108 L CA 0.812 55.759 54.840 0.179 0.000 0.807 108 L CB -0.572 41.562 42.059 0.125 0.000 0.927 108 L HN 0.091 nan 8.230 nan 0.000 0.447 109 G N -0.316 108.541 108.800 0.095 0.000 2.470 109 G HA2 -0.253 3.705 3.960 -0.004 0.000 0.220 109 G HA3 -0.253 3.705 3.960 -0.004 0.000 0.220 109 G C 1.383 176.275 174.900 -0.014 0.000 1.121 109 G CA 0.183 45.265 45.100 -0.030 0.000 0.766 109 G HN 0.273 nan 8.290 nan 0.000 0.553 110 F N 0.011 120.000 119.950 0.064 0.000 2.307 110 F HA -0.080 4.445 4.527 -0.003 0.000 0.301 110 F C 2.602 178.407 175.800 0.008 0.000 1.076 110 F CA 0.589 58.612 58.000 0.038 0.000 1.383 110 F CB 0.032 39.055 39.000 0.039 0.000 1.055 110 F HN 0.080 nan 8.300 nan 0.000 0.526 111 V N -0.051 119.955 119.914 0.153 0.000 2.867 111 V HA -0.180 3.937 4.120 -0.004 0.000 0.260 111 V C 1.432 177.546 176.094 0.033 0.000 1.099 111 V CA 1.635 63.975 62.300 0.068 0.000 1.122 111 V CB -0.281 31.547 31.823 0.008 0.000 0.708 111 V HN 0.187 nan 8.190 nan 0.000 0.490 112 E N -0.525 119.686 120.200 0.018 0.000 2.451 112 E HA 0.103 4.451 4.350 -0.004 0.000 0.194 112 E C 1.515 178.153 176.600 0.063 0.000 1.027 112 E CA -0.202 56.205 56.400 0.012 0.000 0.914 112 E CB 0.469 30.142 29.700 -0.046 0.000 1.054 112 E HN 0.498 nan 8.360 nan 0.000 0.461 113 L N 1.406 122.680 121.223 0.084 0.000 2.137 113 L HA -0.221 4.117 4.340 -0.004 0.000 0.213 113 L C 2.043 178.959 176.870 0.078 0.000 1.085 113 L CA 1.994 56.891 54.840 0.096 0.000 0.760 113 L CB -0.484 41.676 42.059 0.168 0.000 0.893 113 L HN 0.130 nan 8.230 nan 0.000 0.434 114 A N -1.476 121.388 122.820 0.074 0.000 1.940 114 A HA -0.312 4.006 4.320 -0.004 0.000 0.219 114 A C 2.390 180.010 177.584 0.060 0.000 1.176 114 A CA 1.836 53.907 52.037 0.057 0.000 0.631 114 A CB -1.100 17.930 19.000 0.050 0.000 0.814 114 A HN 0.755 nan 8.150 nan 0.000 0.446 115 H N 0.052 119.123 119.070 0.002 0.000 2.352 115 H HA -0.092 4.464 4.556 -0.000 0.000 0.299 115 H C 2.142 177.472 175.328 0.004 0.000 1.097 115 H CA 1.851 57.898 56.048 -0.000 0.000 1.311 115 H CB 0.067 29.825 29.762 -0.008 0.000 1.377 115 H HN 0.463 nan 8.280 nan 0.000 0.504 116 S N 0.642 116.333 115.700 -0.016 0.000 2.368 116 S HA -0.087 4.381 4.470 -0.004 0.000 0.224 116 S C 2.262 176.818 174.600 -0.072 0.000 1.029 116 S CA 0.948 59.112 58.200 -0.060 0.000 0.988 116 S CB -0.009 63.191 63.200 0.001 0.000 0.838 116 S HN 0.327 nan 8.310 nan 0.000 0.462 117 I N 1.725 122.275 120.570 -0.034 0.000 2.252 117 I HA -0.071 4.097 4.170 -0.004 0.000 0.245 117 I C 2.311 178.400 176.117 -0.047 0.000 1.102 117 I CA 1.363 62.649 61.300 -0.024 0.000 1.385 117 I CB -1.134 36.867 38.000 0.002 0.000 1.064 117 I HN 0.238 nan 8.210 nan 0.000 0.414 118 R N 0.166 120.622 120.500 -0.072 0.000 2.119 118 R HA -0.070 4.268 4.340 -0.004 0.000 0.222 118 R C 2.004 178.238 176.300 -0.111 0.000 1.088 118 R CA 1.794 57.848 56.100 -0.076 0.000 0.984 118 R CB -0.113 30.150 30.300 -0.062 0.000 0.884 118 R HN 0.557 nan 8.270 nan 0.000 0.447 119 T N -5.576 108.860 114.554 -0.197 0.000 2.958 119 T HA 0.239 4.587 4.350 -0.004 0.000 0.256 119 T C 1.336 175.963 174.700 -0.120 0.000 0.983 119 T CA 0.452 62.440 62.100 -0.187 0.000 0.924 119 T CB 1.223 69.894 68.868 -0.329 0.000 1.136 119 T HN 0.279 nan 8.240 nan 0.000 0.506 120 G N 1.378 110.112 108.800 -0.110 0.000 2.176 120 G HA2 -0.235 3.723 3.960 -0.004 0.000 0.253 120 G HA3 -0.235 3.723 3.960 -0.004 0.000 0.253 120 G C -0.146 174.745 174.900 -0.016 0.000 0.979 120 G CA 0.223 45.298 45.100 -0.041 0.000 0.641 120 G HN 0.720 nan 8.290 nan 0.000 0.530 121 Q N 0.535 120.305 119.800 -0.050 0.000 2.221 121 Q HA 0.495 4.832 4.340 -0.004 0.000 0.242 121 Q C -2.435 173.625 176.000 0.100 0.000 0.940 121 Q CA -2.030 53.806 55.803 0.056 0.000 0.896 121 Q CB 1.138 29.962 28.738 0.143 0.000 1.226 121 Q HN 0.174 nan 8.270 nan 0.000 0.463 122 P HA -0.049 nan 4.420 nan 0.000 0.268 122 P C -0.662 176.716 177.300 0.131 0.000 1.205 122 P CA 0.283 63.423 63.100 0.068 0.000 0.771 122 P CB 0.739 32.458 31.700 0.032 0.000 0.858 123 A N 3.081 125.942 122.820 0.068 0.000 1.935 123 A HA -0.179 4.139 4.320 -0.004 0.000 0.214 123 A C 1.970 179.569 177.584 0.024 0.000 1.178 123 A CA 0.973 53.045 52.037 0.059 0.000 0.640 123 A CB -1.822 17.176 19.000 -0.004 0.000 0.825 123 A HN 0.593 nan 8.150 nan 0.000 0.447 124 Y N 1.651 121.890 120.300 -0.102 0.000 2.096 124 Y HA -0.236 4.311 4.550 -0.004 0.000 0.278 124 Y C -0.834 175.064 175.900 -0.002 0.000 1.192 124 Y CA 2.899 60.966 58.100 -0.055 0.000 1.143 124 Y CB -1.252 37.126 38.460 -0.138 0.000 0.963 124 Y HN 0.297 nan 8.280 nan 0.000 0.505 125 P HA -0.150 nan 4.420 nan 0.000 0.218 125 P C 1.826 179.097 177.300 -0.049 0.000 1.149 125 P CA 1.854 65.034 63.100 0.133 0.000 0.817 125 P CB -0.034 31.738 31.700 0.119 0.000 0.785 126 V N -0.073 119.763 119.914 -0.131 0.000 2.490 126 V HA -0.206 3.912 4.120 -0.004 0.000 0.250 126 V C 2.614 178.563 176.094 -0.240 0.000 1.061 126 V CA 1.796 63.964 62.300 -0.220 0.000 1.064 126 V CB -0.966 30.679 31.823 -0.296 0.000 0.670 126 V HN 0.100 nan 8.190 nan 0.000 0.461 127 R N -0.791 119.508 120.500 -0.334 0.000 2.055 127 R HA -0.044 4.294 4.340 -0.004 0.000 0.221 127 R C 2.177 178.104 176.300 -0.622 0.000 1.154 127 R CA 1.294 57.060 56.100 -0.557 0.000 0.975 127 R CB -0.197 29.585 30.300 -0.864 0.000 0.869 127 R HN 0.508 nan 8.270 nan 0.000 0.437 128 Y N -0.584 119.510 120.300 -0.344 0.000 2.482 128 Y HA 0.277 4.824 4.550 -0.006 0.000 0.270 128 Y C 1.561 177.379 175.900 -0.137 0.000 1.152 128 Y CA 0.325 58.251 58.100 -0.290 0.000 1.292 128 Y CB 0.879 39.035 38.460 -0.505 0.000 1.070 128 Y HN 0.504 nan 8.280 nan 0.000 0.528 129 G N 0.678 109.483 108.800 0.008 0.000 2.257 129 G HA2 -0.346 3.612 3.960 -0.004 0.000 0.267 129 G HA3 -0.346 3.612 3.960 -0.004 0.000 0.267 129 G C 0.464 175.411 174.900 0.078 0.000 0.984 129 G CA 0.838 45.954 45.100 0.027 0.000 0.626 129 G HN 0.473 nan 8.290 nan 0.000 0.540 130 T N -1.824 112.816 114.554 0.144 0.000 2.926 130 T HA 0.763 5.111 4.350 -0.004 0.000 0.289 130 T C 0.251 175.104 174.700 0.255 0.000 1.054 130 T CA 0.503 62.698 62.100 0.158 0.000 1.015 130 T CB 1.907 70.848 68.868 0.122 0.000 1.167 130 T HN 1.469 nan 8.240 nan 0.000 0.526 131 S N 0.155 115.958 115.700 0.172 0.000 2.632 131 S HA 0.413 4.881 4.470 -0.004 0.000 0.271 131 S C 0.788 175.319 174.600 -0.116 0.000 1.260 131 S CA -0.821 57.444 58.200 0.107 0.000 1.010 131 S CB 0.487 63.764 63.200 0.128 0.000 0.965 131 S HN 0.674 nan 8.310 nan 0.000 0.534 132 F N 1.080 120.572 119.950 -0.763 0.000 2.046 132 F HA -0.007 4.517 4.527 -0.005 0.000 0.297 132 F C 1.721 177.161 175.800 -0.600 0.000 1.123 132 F CA 1.539 58.784 58.000 -1.259 0.000 1.199 132 F CB -0.491 37.515 39.000 -1.657 0.000 0.972 132 F HN 0.764 nan 8.300 nan 0.000 0.474 133 W N 0.803 122.083 121.300 -0.034 0.000 2.421 133 W HA -0.151 4.506 4.660 -0.005 0.000 0.270 133 W C 2.335 178.785 176.519 -0.114 0.000 1.233 133 W CA 0.440 57.757 57.345 -0.048 0.000 1.226 133 W CB -0.148 29.384 29.460 0.121 0.000 1.121 133 W HN 0.034 nan 8.180 nan 0.000 0.579 134 E N 0.609 120.882 120.200 0.121 0.000 2.031 134 E HA -0.191 4.157 4.350 -0.004 0.000 0.193 134 E C 1.580 178.161 176.600 -0.031 0.000 0.994 134 E CA 1.493 57.933 56.400 0.067 0.000 0.800 134 E CB -0.755 28.986 29.700 0.069 0.000 0.752 134 E HN 0.346 nan 8.360 nan 0.000 0.447 135 D N 1.050 121.368 120.400 -0.137 0.000 2.084 135 D HA -0.134 4.504 4.640 -0.004 0.000 0.194 135 D C 2.152 178.318 176.300 -0.223 0.000 0.990 135 D CA 0.570 54.454 54.000 -0.194 0.000 0.826 135 D CB -0.279 40.360 40.800 -0.267 0.000 0.971 135 D HN 0.075 nan 8.370 nan 0.000 0.453 136 L N 0.795 121.814 121.223 -0.340 0.000 2.042 136 L HA -0.114 4.224 4.340 -0.004 0.000 0.210 136 L C 2.489 179.329 176.870 -0.049 0.000 1.076 136 L CA 1.689 56.395 54.840 -0.224 0.000 0.749 136 L CB -1.402 40.534 42.059 -0.204 0.000 0.893 136 L HN 0.105 nan 8.230 nan 0.000 0.432 137 G N -1.776 107.025 108.800 0.002 0.000 2.559 137 G HA2 -0.152 3.806 3.960 -0.004 0.000 0.216 137 G HA3 -0.152 3.806 3.960 -0.004 0.000 0.216 137 G C 1.592 176.479 174.900 -0.021 0.000 1.126 137 G CA 0.694 45.796 45.100 0.003 0.000 0.778 137 G HN 0.398 nan 8.290 nan 0.000 0.543 138 S N -0.677 115.000 115.700 -0.039 0.000 2.524 138 S HA 0.140 4.607 4.470 -0.004 0.000 0.215 138 S C -0.101 174.472 174.600 -0.045 0.000 0.986 138 S CA -0.156 58.021 58.200 -0.039 0.000 0.911 138 S CB 0.472 63.648 63.200 -0.040 0.000 0.805 138 S HN 0.344 nan 8.310 nan 0.000 0.501 139 D N 1.109 121.476 120.400 -0.055 0.000 2.336 139 D HA 0.251 4.889 4.640 -0.004 0.000 0.248 139 D C -2.027 174.251 176.300 -0.038 0.000 1.326 139 D CA -2.000 51.969 54.000 -0.051 0.000 0.973 139 D CB 1.708 42.465 40.800 -0.072 0.000 1.255 139 D HN -0.085 nan 8.370 nan 0.000 0.558 140 P HA -0.178 nan 4.420 nan 0.000 0.218 140 P C 1.347 178.642 177.300 -0.009 0.000 1.146 140 P CA 0.634 63.726 63.100 -0.013 0.000 0.813 140 P CB 0.691 32.383 31.700 -0.013 0.000 0.778 141 V N 0.329 120.232 119.914 -0.017 0.000 2.231 141 V HA -0.189 3.928 4.120 -0.004 0.000 0.240 141 V C 2.716 178.801 176.094 -0.014 0.000 1.039 141 V CA 1.361 63.652 62.300 -0.014 0.000 0.998 141 V CB -1.511 30.300 31.823 -0.019 0.000 0.639 141 V HN 0.006 nan 8.190 nan 0.000 0.451 142 L N 0.452 121.653 121.223 -0.037 0.000 2.089 142 L HA -0.229 4.109 4.340 -0.004 0.000 0.213 142 L C 2.654 179.513 176.870 -0.019 0.000 1.079 142 L CA 2.460 57.265 54.840 -0.059 0.000 0.758 142 L CB -0.802 41.182 42.059 -0.125 0.000 0.891 142 L HN 0.407 nan 8.230 nan 0.000 0.433 143 S N -1.257 114.444 115.700 0.001 0.000 2.348 143 S HA -0.172 4.296 4.470 -0.004 0.000 0.221 143 S C 2.137 176.811 174.600 0.122 0.000 1.033 143 S CA 1.264 59.512 58.200 0.079 0.000 1.010 143 S CB -0.469 62.762 63.200 0.053 0.000 0.891 143 S HN 0.628 nan 8.310 nan 0.000 0.442 144 A N 1.180 124.034 122.820 0.057 0.000 1.972 144 A HA -0.058 4.259 4.320 -0.004 0.000 0.219 144 A C 2.422 180.029 177.584 0.038 0.000 1.169 144 A CA 2.196 54.255 52.037 0.038 0.000 0.635 144 A CB -1.145 17.860 19.000 0.008 0.000 0.810 144 A HN 0.822 nan 8.150 nan 0.000 0.446 145 S N -1.211 114.515 115.700 0.044 0.000 2.382 145 S HA -0.161 4.307 4.470 -0.004 0.000 0.228 145 S C 1.804 176.434 174.600 0.050 0.000 1.027 145 S CA 1.413 59.626 58.200 0.022 0.000 0.991 145 S CB -0.662 62.546 63.200 0.014 0.000 0.823 145 S HN 0.527 nan 8.310 nan 0.000 0.469 146 F N 2.619 122.549 119.950 -0.033 0.000 2.259 146 F HA 0.075 4.601 4.527 -0.001 0.000 0.298 146 F C 2.050 177.865 175.800 0.026 0.000 1.088 146 F CA 1.160 59.166 58.000 0.011 0.000 1.358 146 F CB -0.505 38.577 39.000 0.137 0.000 1.040 146 F HN 0.176 nan 8.300 nan 0.000 0.505 147 D N -0.302 120.103 120.400 0.007 0.000 2.085 147 D HA -0.163 4.475 4.640 -0.004 0.000 0.199 147 D C 2.298 178.523 176.300 -0.125 0.000 0.981 147 D CA 2.399 56.344 54.000 -0.091 0.000 0.834 147 D CB -0.249 40.557 40.800 0.011 0.000 0.992 147 D HN 0.380 nan 8.370 nan 0.000 0.457 148 T N -0.228 114.278 114.554 -0.079 0.000 2.803 148 T HA -0.201 4.146 4.350 -0.004 0.000 0.269 148 T C 1.757 176.384 174.700 -0.121 0.000 1.052 148 T CA 0.556 62.611 62.100 -0.075 0.000 1.136 148 T CB -0.358 68.480 68.868 -0.050 0.000 0.864 148 T HN 0.008 nan 8.240 nan 0.000 0.467 149 L N 0.019 121.112 121.223 -0.217 0.000 2.718 149 L HA 0.560 4.897 4.340 -0.004 0.000 0.242 149 L C -0.093 176.541 176.870 -0.393 0.000 1.203 149 L CA 0.126 54.727 54.840 -0.398 0.000 1.011 149 L CB -0.755 40.928 42.059 -0.627 0.000 1.250 149 L HN 0.321 nan 8.230 nan 0.000 0.437 160 G N 1.825 110.657 108.800 0.052 0.000 2.537 160 G HA2 -0.154 3.804 3.960 -0.004 0.000 0.220 160 G HA3 -0.154 3.804 3.960 -0.004 0.000 0.220 160 G C 1.426 176.399 174.900 0.122 0.000 1.111 160 G CA 1.054 46.196 45.100 0.070 0.000 0.748 160 G HN 0.669 nan 8.290 nan 0.000 0.564 161 I N 0.357 121.002 120.570 0.125 0.000 2.315 161 I HA -0.227 3.941 4.170 -0.004 0.000 0.251 161 I C 2.747 179.114 176.117 0.417 0.000 1.125 161 I CA 1.522 62.945 61.300 0.204 0.000 1.392 161 I CB 0.002 38.098 38.000 0.159 0.000 1.065 161 I HN 0.242 nan 8.210 nan 0.000 0.424 162 A N 0.721 123.773 122.820 0.388 0.000 1.898 162 A HA 0.107 4.425 4.320 -0.004 0.000 0.214 162 A C 2.252 180.206 177.584 0.617 0.000 1.183 162 A CA 1.033 53.474 52.037 0.673 0.000 0.622 162 A CB -0.853 18.340 19.000 0.321 0.000 0.824 162 A HN 0.522 nan 8.150 nan 0.000 0.444 163 A N -1.513 121.496 122.820 0.314 0.000 2.250 163 A HA 0.189 4.507 4.320 -0.004 0.000 0.208 163 A C 1.560 179.238 177.584 0.156 0.000 1.254 163 A CA 1.487 53.635 52.037 0.185 0.000 0.858 163 A CB -0.366 18.689 19.000 0.092 0.000 0.820 163 A HN 0.340 nan 8.150 nan 0.000 0.484 164 K N -2.372 118.161 120.400 0.222 0.000 2.464 164 K HA 0.297 4.615 4.320 -0.004 0.000 0.206 164 K C -0.464 176.212 176.600 0.128 0.000 1.186 164 K CA 0.115 56.490 56.287 0.145 0.000 0.990 164 K CB 0.246 32.840 32.500 0.157 0.000 1.003 164 K HN 0.436 nan 8.250 nan 0.000 0.562 165 Y N -0.332 119.935 120.300 -0.056 0.000 2.605 165 Y HA 0.373 4.921 4.550 -0.003 0.000 0.343 165 Y C -1.251 174.401 175.900 -0.414 0.000 1.036 165 Y CA -1.407 56.479 58.100 -0.358 0.000 1.065 165 Y CB 1.736 39.725 38.460 -0.786 0.000 1.288 165 Y HN -0.139 nan 8.280 nan 0.000 0.481 166 D N 3.466 123.170 120.400 -1.160 0.000 2.522 166 D HA 0.054 4.692 4.640 -0.004 0.000 0.218 166 D C -0.177 175.850 176.300 -0.455 0.000 1.149 166 D CA 0.032 53.661 54.000 -0.618 0.000 0.981 166 D CB -0.042 40.431 40.800 -0.546 0.000 1.041 166 D HN 0.680 nan 8.370 nan 0.000 0.518 167 W N 2.334 123.624 121.300 -0.018 0.000 2.409 167 W HA -0.034 4.624 4.660 -0.004 0.000 0.299 167 W C 2.527 178.943 176.519 -0.171 0.000 1.203 167 W CA 0.601 57.880 57.345 -0.110 0.000 1.298 167 W CB -0.346 28.824 29.460 -0.484 0.000 1.127 167 W HN 0.431 nan 8.180 nan 0.000 0.528 168 A N 1.105 123.977 122.820 0.086 0.000 1.958 168 A HA -0.237 4.081 4.320 -0.004 0.000 0.221 168 A C 2.096 179.723 177.584 0.071 0.000 1.178 168 A CA 2.728 54.847 52.037 0.137 0.000 0.642 168 A CB -1.312 17.844 19.000 0.260 0.000 0.816 168 A HN 0.255 nan 8.150 nan 0.000 0.453 169 A N -0.581 122.257 122.820 0.030 0.000 2.019 169 A HA 0.008 4.326 4.320 -0.004 0.000 0.219 169 A C 2.084 179.686 177.584 0.030 0.000 1.164 169 A CA 1.371 53.412 52.037 0.007 0.000 0.644 169 A CB -0.531 18.440 19.000 -0.048 0.000 0.805 169 A HN 0.516 nan 8.150 nan 0.000 0.449 170 L N -1.806 119.452 121.223 0.059 0.000 2.141 170 L HA -0.015 4.323 4.340 -0.004 0.000 0.209 170 L C 2.342 179.243 176.870 0.052 0.000 1.094 170 L CA 0.969 55.850 54.840 0.068 0.000 0.763 170 L CB -0.715 41.406 42.059 0.103 0.000 0.908 170 L HN 0.621 nan 8.230 nan 0.000 0.437 171 G N -0.770 108.061 108.800 0.052 0.000 5.045 171 G HA2 -0.381 3.577 3.960 -0.004 0.000 0.229 171 G HA3 -0.381 3.577 3.960 -0.004 0.000 0.229 171 G C 0.161 175.107 174.900 0.076 0.000 1.440 171 G CA 0.511 45.647 45.100 0.059 0.000 0.936 171 G HN 0.478 nan 8.290 nan 0.000 0.690 172 H N -0.504 118.543 119.070 -0.040 0.000 2.538 172 H HA 0.754 5.307 4.556 -0.004 0.000 0.353 172 H C -0.953 174.307 175.328 -0.113 0.000 1.109 172 H CA -0.045 55.956 56.048 -0.078 0.000 1.192 172 H CB 2.109 31.820 29.762 -0.085 0.000 1.555 172 H HN 0.705 nan 8.280 nan 0.000 0.518 173 V N 6.269 125.781 119.914 -0.670 0.000 2.638 173 V HA 0.430 4.548 4.120 -0.004 0.000 0.306 173 V C -1.234 174.516 176.094 -0.573 0.000 1.052 173 V CA -0.678 61.335 62.300 -0.478 0.000 0.885 173 V CB 1.892 33.576 31.823 -0.231 0.000 0.999 173 V HN 0.670 nan 8.190 nan 0.000 0.424 174 V N 5.853 125.477 119.914 -0.484 0.000 2.348 174 V HA 0.332 4.450 4.120 -0.004 0.000 0.270 174 V C 0.143 176.146 176.094 -0.153 0.000 1.037 174 V CA -0.451 61.665 62.300 -0.307 0.000 0.872 174 V CB 1.320 32.959 31.823 -0.307 0.000 1.002 174 V HN 0.884 nan 8.190 nan 0.000 0.464 175 D N 5.009 125.344 120.400 -0.109 0.000 2.435 175 D HA 0.122 4.759 4.640 -0.004 0.000 0.230 175 D C 0.022 176.328 176.300 0.010 0.000 1.215 175 D CA -0.056 53.911 54.000 -0.056 0.000 0.947 175 D CB 1.138 41.901 40.800 -0.061 0.000 1.048 175 D HN 0.293 nan 8.370 nan 0.000 0.512 176 V N 3.250 123.192 119.914 0.046 0.000 2.529 176 V HA 0.265 4.383 4.120 -0.004 0.000 0.292 176 V C 1.697 177.856 176.094 0.109 0.000 1.028 176 V CA 0.367 62.723 62.300 0.095 0.000 1.074 176 V CB 0.736 32.604 31.823 0.074 0.000 0.958 176 V HN 0.827 nan 8.190 nan 0.000 0.481 177 G N 4.233 113.118 108.800 0.143 0.000 2.273 177 G HA2 -0.212 3.745 3.960 -0.004 0.000 0.280 177 G HA3 -0.212 3.745 3.960 -0.004 0.000 0.280 177 G C 0.896 175.797 174.900 0.001 0.000 1.047 177 G CA 0.263 45.413 45.100 0.083 0.000 0.869 177 G HN 1.441 nan 8.290 nan 0.000 0.502 178 G N -0.307 108.494 108.800 0.002 0.000 2.740 178 G HA2 0.443 4.400 3.960 -0.004 0.000 0.208 178 G HA3 0.443 4.400 3.960 -0.004 0.000 0.208 178 G C 1.804 176.695 174.900 -0.016 0.000 1.148 178 G CA 1.317 46.417 45.100 -0.000 0.000 0.795 178 G HN 2.045 nan 8.290 nan 0.000 0.526 179 G N 0.115 108.882 108.800 -0.055 0.000 2.614 179 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.303 179 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.303 179 G C 1.074 175.941 174.900 -0.055 0.000 1.270 179 G CA 1.506 46.570 45.100 -0.061 0.000 0.988 179 G HN 1.535 nan 8.290 nan 0.000 0.551 180 S N -0.519 115.145 115.700 -0.061 0.000 2.481 180 S HA 0.574 5.041 4.470 -0.004 0.000 0.267 180 S C 2.019 176.509 174.600 -0.184 0.000 1.174 180 S CA 0.641 58.763 58.200 -0.131 0.000 1.027 180 S CB 0.511 63.644 63.200 -0.111 0.000 1.117 180 S HN 2.098 nan 8.310 nan 0.000 0.495 181 G N 0.154 108.755 108.800 -0.333 0.000 2.446 181 G HA2 0.243 4.201 3.960 -0.004 0.000 0.217 181 G HA3 0.243 4.201 3.960 -0.004 0.000 0.217 181 G C 1.196 176.094 174.900 -0.003 0.000 1.168 181 G CA 0.902 45.778 45.100 -0.374 0.000 0.771 181 G HN 1.624 nan 8.290 nan 0.000 0.551 182 G N 0.135 108.919 108.800 -0.027 0.000 2.634 182 G HA2 -0.335 3.622 3.960 -0.004 0.000 0.309 182 G HA3 -0.335 3.622 3.960 -0.004 0.000 0.309 182 G C 1.148 176.053 174.900 0.008 0.000 1.265 182 G CA 0.858 45.958 45.100 -0.001 0.000 0.998 182 G HN 1.085 nan 8.290 nan 0.000 0.551 183 L N -0.159 121.051 121.223 -0.021 0.000 2.046 183 L HA 0.135 4.472 4.340 -0.004 0.000 0.208 183 L C 2.737 179.530 176.870 -0.128 0.000 1.077 183 L CA 2.815 57.603 54.840 -0.086 0.000 0.747 183 L CB -0.609 41.373 42.059 -0.128 0.000 0.896 183 L HN 0.720 nan 8.230 nan 0.000 0.432 184 L N -0.983 120.194 121.223 -0.077 0.000 2.043 184 L HA -0.234 4.104 4.340 -0.004 0.000 0.212 184 L C 2.692 179.519 176.870 -0.071 0.000 1.075 184 L CA 2.214 56.984 54.840 -0.116 0.000 0.752 184 L CB -1.060 40.972 42.059 -0.045 0.000 0.891 184 L HN 0.467 nan 8.230 nan 0.000 0.432 185 S N -1.121 114.644 115.700 0.109 0.000 2.382 185 S HA -0.152 4.316 4.470 -0.004 0.000 0.228 185 S C 2.066 176.676 174.600 0.016 0.000 1.027 185 S CA 1.203 59.476 58.200 0.122 0.000 0.991 185 S CB -0.379 62.947 63.200 0.210 0.000 0.823 185 S HN 0.656 nan 8.310 nan 0.000 0.469 186 A N 0.674 123.484 122.820 -0.017 0.000 1.970 186 A HA 0.190 4.508 4.320 -0.004 0.000 0.216 186 A C 2.024 179.573 177.584 -0.058 0.000 1.170 186 A CA 0.869 52.888 52.037 -0.030 0.000 0.645 186 A CB -0.564 18.416 19.000 -0.033 0.000 0.816 186 A HN 0.496 nan 8.150 nan 0.000 0.447 187 L N -0.175 120.950 121.223 -0.164 0.000 2.027 187 L HA -0.044 4.294 4.340 -0.004 0.000 0.206 187 L C 2.399 179.235 176.870 -0.056 0.000 1.074 187 L CA 1.485 56.174 54.840 -0.252 0.000 0.745 187 L CB -0.797 40.911 42.059 -0.585 0.000 0.898 187 L HN 0.367 nan 8.230 nan 0.000 0.433 188 L N -1.092 120.073 121.223 -0.097 0.000 2.201 188 L HA -0.182 4.156 4.340 -0.004 0.000 0.212 188 L C 2.360 179.236 176.870 0.009 0.000 1.105 188 L CA 1.516 56.325 54.840 -0.051 0.000 0.775 188 L CB -0.974 41.012 42.059 -0.121 0.000 0.913 188 L HN 0.448 nan 8.230 nan 0.000 0.440 189 T N -3.080 111.479 114.554 0.009 0.000 2.904 189 T HA -0.007 4.341 4.350 -0.004 0.000 0.267 189 T C 1.871 176.580 174.700 0.017 0.000 1.059 189 T CA 0.785 62.893 62.100 0.012 0.000 1.137 189 T CB -0.138 68.736 68.868 0.009 0.000 0.879 189 T HN 0.289 nan 8.240 nan 0.000 0.467 190 A N 1.133 123.984 122.820 0.051 0.000 2.072 190 A HA 0.163 4.480 4.320 -0.004 0.000 0.216 190 A C 0.488 177.943 177.584 -0.216 0.000 1.156 190 A CA 0.366 52.380 52.037 -0.038 0.000 0.701 190 A CB -0.357 18.658 19.000 0.025 0.000 0.816 190 A HN 0.704 nan 8.150 nan 0.000 0.458 191 H N -0.344 118.732 119.070 0.010 0.000 2.675 191 H HA 0.373 4.927 4.556 -0.004 0.000 0.258 191 H C 0.015 175.343 175.328 0.000 0.000 1.271 191 H CA -0.518 55.545 56.048 0.025 0.000 1.462 191 H CB 0.450 30.248 29.762 0.061 0.000 1.467 191 H HN 0.406 nan 8.280 nan 0.000 0.501 192 E N 0.946 121.187 120.200 0.068 0.000 2.455 192 E HA -0.142 4.205 4.350 -0.004 0.000 0.202 192 E C 0.353 176.975 176.600 0.036 0.000 1.045 192 E CA 0.873 57.295 56.400 0.035 0.000 0.872 192 E CB 0.240 29.947 29.700 0.013 0.000 0.792 192 E HN 0.579 nan 8.360 nan 0.000 0.542 193 D N -0.386 120.050 120.400 0.061 0.000 2.469 193 D HA 0.109 4.747 4.640 -0.004 0.000 0.213 193 D C 0.256 176.586 176.300 0.049 0.000 1.135 193 D CA 0.033 54.061 54.000 0.047 0.000 0.834 193 D CB 0.768 41.596 40.800 0.046 0.000 1.009 193 D HN 0.117 nan 8.370 nan 0.000 0.507 194 L N 1.198 122.456 121.223 0.058 0.000 2.399 194 L HA 0.259 4.596 4.340 -0.004 0.000 0.266 194 L C 0.691 177.558 176.870 -0.005 0.000 1.114 194 L CA -0.231 54.625 54.840 0.026 0.000 0.804 194 L CB 1.402 43.459 42.059 -0.003 0.000 1.146 194 L HN -0.086 nan 8.230 nan 0.000 0.451 195 S N 0.315 116.022 115.700 0.011 0.000 2.600 195 S HA 0.938 5.406 4.470 -0.004 0.000 0.300 195 S C -0.450 174.061 174.600 -0.148 0.000 1.087 195 S CA -0.548 57.678 58.200 0.043 0.000 0.965 195 S CB 2.264 65.597 63.200 0.223 0.000 1.089 195 S HN 0.820 nan 8.310 nan 0.000 0.496 196 G N 0.125 108.793 108.800 -0.219 0.000 2.684 196 G HA2 0.734 4.692 3.960 -0.004 0.000 0.290 196 G HA3 0.734 4.692 3.960 -0.004 0.000 0.290 196 G C -1.161 173.597 174.900 -0.237 0.000 1.425 196 G CA -0.474 44.334 45.100 -0.487 0.000 0.822 196 G HN 1.315 nan 8.290 nan 0.000 0.482 197 T N -2.358 112.055 114.554 -0.235 0.000 2.971 197 T HA 0.596 4.944 4.350 -0.004 0.000 0.304 197 T C -0.981 173.708 174.700 -0.019 0.000 1.038 197 T CA -0.612 61.465 62.100 -0.038 0.000 1.007 197 T CB 1.653 70.581 68.868 0.101 0.000 1.055 197 T HN 0.590 nan 8.240 nan 0.000 0.451 198 V N 4.690 124.655 119.914 0.085 0.000 2.406 198 V HA 0.445 4.562 4.120 -0.004 0.000 0.272 198 V C -0.121 176.020 176.094 0.077 0.000 1.043 198 V CA -0.876 61.494 62.300 0.116 0.000 0.915 198 V CB 1.273 33.244 31.823 0.247 0.000 0.988 198 V HN 0.843 nan 8.190 nan 0.000 0.466 199 L N 5.839 127.089 121.223 0.045 0.000 2.305 199 L HA 0.715 5.053 4.340 -0.004 0.000 0.284 199 L C -0.854 176.003 176.870 -0.021 0.000 1.013 199 L CA 0.493 55.349 54.840 0.027 0.000 0.819 199 L CB 1.206 43.297 42.059 0.053 0.000 1.227 199 L HN 0.760 nan 8.230 nan 0.000 0.417 200 D N 3.051 123.413 120.400 -0.062 0.000 2.865 200 D HA 0.332 4.970 4.640 -0.004 0.000 0.343 200 D C -0.861 175.356 176.300 -0.137 0.000 1.372 200 D CA -0.410 53.507 54.000 -0.138 0.000 0.862 200 D CB 1.573 42.306 40.800 -0.112 0.000 1.425 200 D HN 0.408 nan 8.370 nan 0.000 0.501 201 L N 1.490 122.617 121.223 -0.161 0.000 2.466 201 L HA 0.179 4.517 4.340 -0.004 0.000 0.257 201 L C 1.807 178.638 176.870 -0.065 0.000 1.189 201 L CA -0.273 54.501 54.840 -0.109 0.000 0.813 201 L CB 0.511 42.511 42.059 -0.098 0.000 1.118 201 L HN 0.481 nan 8.230 nan 0.000 0.471 202 Q N 1.643 121.416 119.800 -0.046 0.000 2.062 202 Q HA -0.184 4.154 4.340 -0.004 0.000 0.209 202 Q C 1.762 177.744 176.000 -0.031 0.000 0.996 202 Q CA 2.519 58.301 55.803 -0.036 0.000 0.859 202 Q CB -0.737 27.983 28.738 -0.030 0.000 0.920 202 Q HN 0.857 nan 8.270 nan 0.000 0.415 203 G N 0.202 108.987 108.800 -0.026 0.000 2.628 203 G HA2 -0.256 3.701 3.960 -0.004 0.000 0.217 203 G HA3 -0.256 3.701 3.960 -0.004 0.000 0.217 203 G C -0.929 173.963 174.900 -0.013 0.000 1.240 203 G CA 1.104 46.195 45.100 -0.016 0.000 0.792 203 G HN 0.463 nan 8.290 nan 0.000 0.593 204 P HA -0.020 nan 4.420 nan 0.000 0.215 204 P C 2.223 179.497 177.300 -0.043 0.000 1.153 204 P CA 2.058 65.144 63.100 -0.024 0.000 0.853 204 P CB -0.224 31.449 31.700 -0.046 0.000 0.788 205 A N -0.586 122.211 122.820 -0.039 0.000 1.940 205 A HA -0.213 4.105 4.320 -0.004 0.000 0.219 205 A C 2.323 179.902 177.584 -0.008 0.000 1.176 205 A CA 2.290 54.314 52.037 -0.022 0.000 0.631 205 A CB -1.613 17.377 19.000 -0.017 0.000 0.814 205 A HN 0.138 nan 8.150 nan 0.000 0.446 206 S N -0.086 115.607 115.700 -0.012 0.000 2.348 206 S HA -0.071 4.396 4.470 -0.004 0.000 0.221 206 S C 2.355 176.966 174.600 0.020 0.000 1.033 206 S CA 1.287 59.493 58.200 0.011 0.000 1.010 206 S CB -0.584 62.614 63.200 -0.004 0.000 0.891 206 S HN 0.841 nan 8.310 nan 0.000 0.442 207 A N 1.618 124.421 122.820 -0.028 0.000 1.908 207 A HA 0.046 4.364 4.320 -0.004 0.000 0.218 207 A C 2.334 179.822 177.584 -0.160 0.000 1.181 207 A CA 1.786 53.782 52.037 -0.068 0.000 0.627 207 A CB -1.084 17.879 19.000 -0.061 0.000 0.818 207 A HN 0.538 nan 8.150 nan 0.000 0.445 208 A N -1.371 121.330 122.820 -0.199 0.000 2.070 208 A HA -0.114 4.203 4.320 -0.004 0.000 0.220 208 A C 1.934 179.240 177.584 -0.464 0.000 1.159 208 A CA 2.029 53.786 52.037 -0.466 0.000 0.656 208 A CB -0.707 18.112 19.000 -0.301 0.000 0.800 208 A HN 0.781 nan 8.150 nan 0.000 0.453 209 H N 0.689 119.637 119.070 -0.204 0.000 2.317 209 H HA -0.085 4.469 4.556 -0.004 0.000 0.304 209 H C 2.280 177.565 175.328 -0.072 0.000 1.067 209 H CA 1.949 57.958 56.048 -0.065 0.000 1.352 209 H CB -0.170 29.582 29.762 -0.017 0.000 1.398 209 H HN 0.559 nan 8.280 nan 0.000 0.510 210 R N 0.318 120.742 120.500 -0.127 0.000 2.091 210 R HA -0.163 4.175 4.340 -0.004 0.000 0.238 210 R C 2.432 178.625 176.300 -0.177 0.000 1.136 210 R CA 1.704 57.713 56.100 -0.152 0.000 0.959 210 R CB -0.433 29.829 30.300 -0.064 0.000 0.856 210 R HN 0.273 nan 8.270 nan 0.000 0.437 211 R N 0.466 120.827 120.500 -0.232 0.000 2.109 211 R HA -0.152 4.186 4.340 -0.004 0.000 0.227 211 R C 1.945 178.174 176.300 -0.117 0.000 1.132 211 R CA 2.196 58.160 56.100 -0.226 0.000 0.907 211 R CB -0.676 29.400 30.300 -0.374 0.000 0.825 211 R HN 0.250 nan 8.270 nan 0.000 0.432 212 F N 0.686 120.590 119.950 -0.077 0.000 2.214 212 F HA -0.195 4.329 4.527 -0.004 0.000 0.302 212 F C 2.088 177.825 175.800 -0.105 0.000 1.063 212 F CA 0.908 58.861 58.000 -0.078 0.000 1.319 212 F CB -1.033 37.929 39.000 -0.064 0.000 1.046 212 F HN 0.183 nan 8.300 nan 0.000 0.505 213 L N 0.222 121.438 121.223 -0.013 0.000 2.044 213 L HA -0.144 4.193 4.340 -0.004 0.000 0.205 213 L C 1.944 178.790 176.870 -0.039 0.000 1.075 213 L CA 1.880 56.669 54.840 -0.084 0.000 0.747 213 L CB -0.879 41.041 42.059 -0.232 0.000 0.903 213 L HN -0.077 nan 8.230 nan 0.000 0.435 214 D N -1.233 119.142 120.400 -0.041 0.000 2.123 214 D HA -0.118 4.520 4.640 -0.004 0.000 0.200 214 D C 1.910 178.210 176.300 -0.001 0.000 0.976 214 D CA 1.679 55.665 54.000 -0.023 0.000 0.831 214 D CB -0.550 40.232 40.800 -0.030 0.000 0.974 214 D HN 0.460 nan 8.370 nan 0.000 0.469 215 T N -1.858 112.707 114.554 0.019 0.000 3.308 215 T HA 0.218 4.566 4.350 -0.004 0.000 0.255 215 T C 1.429 176.151 174.700 0.038 0.000 1.162 215 T CA 0.401 62.523 62.100 0.038 0.000 1.031 215 T CB -0.740 68.173 68.868 0.075 0.000 0.973 215 T HN 0.244 nan 8.240 nan 0.000 0.544 216 G N 1.395 110.211 108.800 0.025 0.000 2.393 216 G HA2 -0.213 3.745 3.960 -0.004 0.000 0.299 216 G HA3 -0.213 3.745 3.960 -0.004 0.000 0.299 216 G C 0.305 175.215 174.900 0.016 0.000 0.990 216 G CA 0.496 45.606 45.100 0.015 0.000 1.118 216 G HN 0.651 nan 8.290 nan 0.000 0.513 217 L N -0.222 121.019 121.223 0.031 0.000 2.959 217 L HA 0.124 4.462 4.340 -0.004 0.000 0.259 217 L C 2.239 179.085 176.870 -0.040 0.000 1.185 217 L CA 0.429 55.260 54.840 -0.016 0.000 0.998 217 L CB 0.218 42.259 42.059 -0.031 0.000 1.337 217 L HN 0.290 nan 8.230 nan 0.000 0.555 218 S N 0.935 116.636 115.700 0.001 0.000 2.374 218 S HA -0.191 4.277 4.470 -0.004 0.000 0.227 218 S C 2.097 176.688 174.600 -0.014 0.000 1.037 218 S CA 1.754 59.958 58.200 0.005 0.000 1.024 218 S CB -0.383 62.824 63.200 0.010 0.000 0.861 218 S HN 0.635 nan 8.310 nan 0.000 0.456 219 G N 2.018 110.805 108.800 -0.021 0.000 2.408 219 G HA2 -0.170 3.788 3.960 -0.004 0.000 0.217 219 G HA3 -0.170 3.788 3.960 -0.004 0.000 0.217 219 G C 1.348 176.227 174.900 -0.036 0.000 1.150 219 G CA 0.384 45.471 45.100 -0.022 0.000 0.776 219 G HN 0.603 nan 8.290 nan 0.000 0.542 220 R N -0.473 119.989 120.500 -0.063 0.000 2.476 220 R HA 0.567 4.905 4.340 -0.004 0.000 0.276 220 R C 0.229 176.439 176.300 -0.150 0.000 0.941 220 R CA 0.245 56.301 56.100 -0.073 0.000 1.088 220 R CB 0.740 31.003 30.300 -0.061 0.000 1.216 220 R HN 0.215 nan 8.270 nan 0.000 0.533 221 A N 1.629 124.310 122.820 -0.233 0.000 2.330 221 A HA 0.581 4.899 4.320 -0.004 0.000 0.313 221 A C -0.989 176.431 177.584 -0.273 0.000 1.124 221 A CA -0.561 51.180 52.037 -0.493 0.000 0.774 221 A CB 1.400 19.768 19.000 -1.054 0.000 1.198 221 A HN 0.165 nan 8.150 nan 0.000 0.465 222 Q N 0.244 119.939 119.800 -0.175 0.000 2.495 222 Q HA 0.717 5.054 4.340 -0.004 0.000 0.287 222 Q C -1.384 174.704 176.000 0.146 0.000 1.078 222 Q CA -0.924 54.905 55.803 0.044 0.000 0.793 222 Q CB 2.935 31.701 28.738 0.047 0.000 1.459 222 Q HN 0.521 nan 8.270 nan 0.000 0.422 223 V N 1.159 121.188 119.914 0.192 0.000 2.588 223 V HA 0.619 4.737 4.120 -0.004 0.000 0.304 223 V C -0.851 175.300 176.094 0.095 0.000 1.042 223 V CA -0.831 61.577 62.300 0.180 0.000 0.877 223 V CB 1.792 33.744 31.823 0.215 0.000 0.996 223 V HN 0.593 nan 8.190 nan 0.000 0.425 224 V N 2.398 122.353 119.914 0.068 0.000 2.531 224 V HA 0.707 4.825 4.120 -0.004 0.000 0.301 224 V C -0.432 175.671 176.094 0.016 0.000 1.034 224 V CA -0.828 61.495 62.300 0.038 0.000 0.865 224 V CB 1.584 33.432 31.823 0.043 0.000 0.995 224 V HN 0.488 nan 8.190 nan 0.000 0.424 225 V N 4.516 124.429 119.914 -0.002 0.000 2.406 225 V HA 0.915 5.033 4.120 -0.004 0.000 0.272 225 V C 0.914 176.995 176.094 -0.022 0.000 1.043 225 V CA 0.972 63.259 62.300 -0.021 0.000 0.915 225 V CB 0.445 32.252 31.823 -0.026 0.000 0.988 225 V HN 1.424 nan 8.190 nan 0.000 0.466 226 G N 2.923 111.698 108.800 -0.041 0.000 2.451 226 G HA2 0.461 4.419 3.960 -0.004 0.000 0.292 226 G HA3 0.461 4.419 3.960 -0.004 0.000 0.292 226 G C -1.225 173.622 174.900 -0.089 0.000 1.427 226 G CA -0.352 44.725 45.100 -0.038 0.000 0.792 226 G HN 0.638 nan 8.290 nan 0.000 0.498 227 S N -0.850 114.811 115.700 -0.064 0.000 2.554 227 S HA 0.551 5.018 4.470 -0.004 0.000 0.278 227 S C 0.878 175.444 174.600 -0.057 0.000 1.242 227 S CA -0.670 57.455 58.200 -0.125 0.000 1.051 227 S CB 0.252 63.469 63.200 0.029 0.000 0.986 227 S HN 0.954 nan 8.310 nan 0.000 0.502 228 F N 2.083 121.894 119.950 -0.232 0.000 2.725 228 F HA 0.379 4.903 4.527 -0.004 0.000 0.303 228 F C 0.202 175.754 175.800 -0.413 0.000 1.167 228 F CA -0.554 57.254 58.000 -0.321 0.000 1.403 228 F CB -0.238 38.520 39.000 -0.403 0.000 1.077 228 F HN 0.417 nan 8.300 nan 0.000 0.537 229 F N 1.289 121.395 119.950 0.260 0.000 2.720 229 F HA 0.156 4.682 4.527 -0.002 0.000 0.301 229 F C 0.452 176.267 175.800 0.025 0.000 1.103 229 F CA -0.989 57.067 58.000 0.092 0.000 1.291 229 F CB -0.231 38.810 39.000 0.069 0.000 1.086 229 F HN 0.078 nan 8.300 nan 0.000 0.592 230 D N -1.220 119.293 120.400 0.189 0.000 2.592 230 D HA 0.336 4.974 4.640 -0.004 0.000 0.259 230 D C -2.799 173.537 176.300 0.060 0.000 1.144 230 D CA -2.591 51.472 54.000 0.105 0.000 1.080 230 D CB -0.700 40.150 40.800 0.084 0.000 1.225 230 D HN -0.286 nan 8.370 nan 0.000 0.619 231 P HA 0.031 nan 4.420 nan 0.000 0.260 231 P C -0.749 176.567 177.300 0.027 0.000 1.172 231 P CA 0.057 63.168 63.100 0.019 0.000 0.760 231 P CB 0.225 31.936 31.700 0.018 0.000 0.773 232 L N 7.581 128.813 121.223 0.016 0.000 2.387 232 L HA 0.489 4.827 4.340 -0.004 0.000 0.266 232 L C -1.953 174.973 176.870 0.093 0.000 1.059 232 L CA -2.143 52.728 54.840 0.052 0.000 0.801 232 L CB 0.101 42.176 42.059 0.028 0.000 1.223 232 L HN 0.280 nan 8.230 nan 0.000 0.456 233 P HA 0.246 nan 4.420 nan 0.000 0.268 233 P C -0.842 176.604 177.300 0.243 0.000 1.282 233 P CA -0.081 63.108 63.100 0.147 0.000 0.880 233 P CB 0.526 32.302 31.700 0.127 0.000 0.971 234 A N 3.051 125.982 122.820 0.185 0.000 2.262 234 A HA 0.627 4.945 4.320 -0.004 0.000 0.273 234 A C 1.578 179.285 177.584 0.206 0.000 1.202 234 A CA 0.550 52.733 52.037 0.243 0.000 0.811 234 A CB -0.628 18.445 19.000 0.121 0.000 1.159 234 A HN 0.688 nan 8.150 nan 0.000 0.505 235 G N -1.570 107.349 108.800 0.198 0.000 3.079 235 G HA2 0.151 4.109 3.960 -0.004 0.000 0.214 235 G HA3 0.151 4.109 3.960 -0.004 0.000 0.214 235 G C 0.943 175.906 174.900 0.105 0.000 1.335 235 G CA 0.640 45.807 45.100 0.112 0.000 0.822 235 G HN 2.382 nan 8.290 nan 0.000 0.545 236 A N 1.381 124.237 122.820 0.059 0.000 2.608 236 A HA 0.426 4.743 4.320 -0.004 0.000 0.239 236 A C 1.888 179.431 177.584 -0.067 0.000 1.018 236 A CA 1.444 53.443 52.037 -0.063 0.000 0.766 236 A CB -0.061 18.613 19.000 -0.543 0.000 0.928 236 A HN 2.086 nan 8.150 nan 0.000 0.512 237 G N 1.943 110.739 108.800 -0.007 0.000 2.527 237 G HA2 0.365 4.323 3.960 -0.004 0.000 0.219 237 G HA3 0.365 4.323 3.960 -0.004 0.000 0.219 237 G C 0.733 175.653 174.900 0.034 0.000 1.117 237 G CA 1.032 46.151 45.100 0.032 0.000 0.759 237 G HN 1.797 nan 8.290 nan 0.000 0.556 238 G N -1.594 107.160 108.800 -0.077 0.000 2.691 238 G HA2 0.459 4.417 3.960 -0.004 0.000 0.298 238 G HA3 0.459 4.417 3.960 -0.004 0.000 0.298 238 G C -1.962 172.822 174.900 -0.194 0.000 1.471 238 G CA -0.886 44.214 45.100 -0.001 0.000 0.912 238 G HN 0.005 nan 8.290 nan 0.000 0.553 239 Y N 0.936 121.240 120.300 0.007 0.000 2.345 239 Y HA 0.549 5.096 4.550 -0.004 0.000 0.331 239 Y C 0.333 176.220 175.900 -0.021 0.000 0.959 239 Y CA -0.877 57.215 58.100 -0.015 0.000 1.204 239 Y CB 2.139 40.582 38.460 -0.028 0.000 1.135 239 Y HN 0.366 nan 8.280 nan 0.000 0.477 240 V N 5.724 125.679 119.914 0.069 0.000 2.472 240 V HA 0.548 4.665 4.120 -0.004 0.000 0.290 240 V C -0.734 175.365 176.094 0.008 0.000 1.037 240 V CA -0.783 61.543 62.300 0.044 0.000 0.908 240 V CB 1.474 33.317 31.823 0.033 0.000 0.985 240 V HN 0.531 nan 8.190 nan 0.000 0.454 241 L N 2.959 124.173 121.223 -0.014 0.000 2.541 241 L HA 0.817 5.155 4.340 -0.004 0.000 0.266 241 L C -0.263 176.579 176.870 -0.047 0.000 0.966 241 L CA -0.699 54.118 54.840 -0.038 0.000 0.871 241 L CB 1.428 43.434 42.059 -0.088 0.000 1.232 241 L HN 0.543 nan 8.230 nan 0.000 0.408 242 S N 1.404 117.085 115.700 -0.032 0.000 2.532 242 S HA 0.854 5.322 4.470 -0.004 0.000 0.301 242 S C 0.874 175.455 174.600 -0.032 0.000 1.083 242 S CA -0.243 57.933 58.200 -0.039 0.000 1.025 242 S CB 1.868 65.061 63.200 -0.012 0.000 1.056 242 S HN 2.298 nan 8.310 nan 0.000 0.494 243 A N 0.784 123.540 122.820 -0.106 0.000 2.790 243 A HA -0.147 4.171 4.320 -0.004 0.000 0.277 243 A C 0.882 178.520 177.584 0.090 0.000 1.435 243 A CA 1.205 53.219 52.037 -0.039 0.000 0.877 243 A CB -2.431 16.691 19.000 0.204 0.000 1.007 243 A HN 1.357 nan 8.150 nan 0.000 0.613 244 V N -0.844 119.066 119.914 -0.007 0.000 3.635 244 V HA 0.024 4.141 4.120 -0.004 0.000 0.266 244 V C 2.076 178.287 176.094 0.195 0.000 1.316 244 V CA 0.807 63.193 62.300 0.143 0.000 1.060 244 V CB -0.004 31.848 31.823 0.047 0.000 0.820 244 V HN 0.539 nan 8.190 nan 0.000 0.447 245 L N 1.198 122.418 121.223 -0.006 0.000 1.993 245 L HA -0.108 4.230 4.340 -0.004 0.000 0.206 245 L C 2.704 179.695 176.870 0.203 0.000 1.074 245 L CA 2.763 57.622 54.840 0.032 0.000 0.746 245 L CB -2.181 39.825 42.059 -0.088 0.000 0.896 245 L HN 0.632 nan 8.230 nan 0.000 0.435 246 H N -0.924 118.220 119.070 0.123 0.000 2.387 246 H HA -0.127 4.427 4.556 -0.004 0.000 0.299 246 H C 1.237 176.619 175.328 0.090 0.000 1.090 246 H CA 0.909 57.022 56.048 0.109 0.000 1.332 246 H CB -0.372 29.444 29.762 0.089 0.000 1.386 246 H HN 0.284 nan 8.280 nan 0.000 0.516 247 D N 0.442 121.060 120.400 0.362 0.000 2.357 247 D HA -0.112 4.525 4.640 -0.004 0.000 0.216 247 D C -0.170 175.936 176.300 -0.323 0.000 0.973 247 D CA 0.871 54.741 54.000 -0.218 0.000 0.912 247 D CB -0.100 40.421 40.800 -0.465 0.000 0.900 247 D HN 0.469 nan 8.370 nan 0.000 0.501 248 W N 0.986 122.402 121.300 0.194 0.000 2.929 248 W HA 0.235 4.891 4.660 -0.006 0.000 0.345 248 W C 0.219 176.833 176.519 0.158 0.000 1.151 248 W CA -1.107 56.359 57.345 0.203 0.000 1.111 248 W CB 0.542 30.123 29.460 0.202 0.000 1.449 248 W HN -0.294 nan 8.180 nan 0.000 0.572 249 D N 0.101 120.751 120.400 0.418 0.000 2.354 249 D HA 0.041 4.679 4.640 -0.004 0.000 0.247 249 D C 0.497 176.930 176.300 0.221 0.000 1.138 249 D CA -0.174 53.980 54.000 0.256 0.000 0.958 249 D CB 1.011 41.940 40.800 0.214 0.000 1.144 249 D HN 0.303 nan 8.370 nan 0.000 0.458 250 D N 0.215 120.702 120.400 0.144 0.000 2.205 250 D HA -0.213 4.424 4.640 -0.004 0.000 0.190 250 D C 1.969 178.324 176.300 0.091 0.000 1.002 250 D CA 1.029 55.090 54.000 0.101 0.000 0.848 250 D CB -0.409 40.433 40.800 0.070 0.000 0.975 250 D HN 0.443 nan 8.370 nan 0.000 0.449 251 L N 0.998 122.273 121.223 0.086 0.000 1.965 251 L HA -0.323 4.014 4.340 -0.004 0.000 0.226 251 L C 2.470 179.387 176.870 0.077 0.000 1.083 251 L CA 2.159 57.038 54.840 0.066 0.000 0.790 251 L CB -0.490 41.606 42.059 0.062 0.000 0.898 251 L HN -0.013 nan 8.230 nan 0.000 0.439 252 S N -0.117 115.669 115.700 0.143 0.000 2.390 252 S HA -0.360 4.108 4.470 -0.004 0.000 0.234 252 S C 1.984 176.615 174.600 0.052 0.000 1.063 252 S CA 1.791 60.098 58.200 0.179 0.000 1.108 252 S CB -0.774 62.702 63.200 0.459 0.000 0.975 252 S HN 0.742 nan 8.310 nan 0.000 0.442 253 A N 1.383 124.229 122.820 0.044 0.000 1.841 253 A HA -0.122 4.196 4.320 -0.004 0.000 0.216 253 A C 2.510 180.035 177.584 -0.098 0.000 1.199 253 A CA 2.319 54.313 52.037 -0.072 0.000 0.621 253 A CB -1.379 17.627 19.000 0.011 0.000 0.835 253 A HN 0.743 nan 8.150 nan 0.000 0.445 254 V N -2.129 117.763 119.914 -0.036 0.000 2.469 254 V HA -0.126 3.992 4.120 -0.004 0.000 0.251 254 V C 2.501 178.567 176.094 -0.047 0.000 1.064 254 V CA 2.087 64.362 62.300 -0.043 0.000 1.066 254 V CB -1.619 30.194 31.823 -0.016 0.000 0.667 254 V HN 0.600 nan 8.190 nan 0.000 0.461 255 A N 0.744 123.556 122.820 -0.013 0.000 1.902 255 A HA -0.042 4.276 4.320 -0.004 0.000 0.217 255 A C 2.221 179.806 177.584 0.001 0.000 1.181 255 A CA 2.141 54.194 52.037 0.027 0.000 0.623 255 A CB -0.618 18.430 19.000 0.080 0.000 0.818 255 A HN 0.591 nan 8.150 nan 0.000 0.443 256 I N -0.482 120.007 120.570 -0.136 0.000 2.202 256 I HA -0.233 3.934 4.170 -0.004 0.000 0.242 256 I C 2.336 178.280 176.117 -0.289 0.000 1.091 256 I CA 1.033 62.087 61.300 -0.409 0.000 1.368 256 I CB -0.370 37.114 38.000 -0.861 0.000 1.058 256 I HN 0.277 nan 8.210 nan 0.000 0.410 257 L N 0.394 121.483 121.223 -0.222 0.000 2.043 257 L HA -0.259 4.079 4.340 -0.004 0.000 0.212 257 L C 2.744 179.528 176.870 -0.143 0.000 1.075 257 L CA 1.468 56.206 54.840 -0.170 0.000 0.752 257 L CB -0.695 41.289 42.059 -0.123 0.000 0.891 257 L HN 0.232 nan 8.230 nan 0.000 0.432 258 R N 0.084 120.519 120.500 -0.108 0.000 2.103 258 R HA -0.229 4.109 4.340 -0.004 0.000 0.242 258 R C 2.440 178.675 176.300 -0.109 0.000 1.142 258 R CA 1.557 57.606 56.100 -0.086 0.000 0.960 258 R CB -0.050 30.220 30.300 -0.051 0.000 0.858 258 R HN 0.119 nan 8.270 nan 0.000 0.439 259 R N 0.088 120.515 120.500 -0.122 0.000 2.073 259 R HA -0.079 4.258 4.340 -0.004 0.000 0.234 259 R C 2.367 178.522 176.300 -0.241 0.000 1.134 259 R CA 1.834 57.850 56.100 -0.139 0.000 0.952 259 R CB -1.039 29.192 30.300 -0.115 0.000 0.850 259 R HN 0.342 nan 8.270 nan 0.000 0.433 260 C N -0.440 118.688 119.300 -0.286 0.000 2.432 260 C HA -0.030 4.428 4.460 -0.004 0.000 0.277 260 C C 2.720 177.457 174.990 -0.421 0.000 1.249 260 C CA 0.542 59.289 59.018 -0.451 0.000 1.725 260 C CB -1.276 26.296 27.740 -0.279 0.000 2.028 260 C HN 0.579 nan 8.230 nan 0.000 0.477 261 A N 1.124 123.803 122.820 -0.235 0.000 1.851 261 A HA -0.254 4.064 4.320 -0.004 0.000 0.216 261 A C 1.945 179.435 177.584 -0.155 0.000 1.195 261 A CA 2.020 53.962 52.037 -0.159 0.000 0.622 261 A CB -0.823 18.115 19.000 -0.104 0.000 0.831 261 A HN 0.698 nan 8.150 nan 0.000 0.444 262 E N -0.579 119.535 120.200 -0.143 0.000 2.333 262 E HA -0.096 4.252 4.350 -0.004 0.000 0.200 262 E C 1.806 178.329 176.600 -0.127 0.000 1.010 262 E CA 0.919 57.255 56.400 -0.107 0.000 0.841 262 E CB -0.214 29.435 29.700 -0.084 0.000 0.757 262 E HN 0.644 nan 8.360 nan 0.000 0.508 263 A N 0.079 122.750 122.820 -0.248 0.000 2.197 263 A HA 0.421 4.738 4.320 -0.004 0.000 0.210 263 A C 1.974 179.440 177.584 -0.196 0.000 1.180 263 A CA 0.625 52.499 52.037 -0.272 0.000 0.846 263 A CB 0.281 18.953 19.000 -0.547 0.000 0.884 263 A HN 0.238 nan 8.150 nan 0.000 0.487 264 A N -0.937 121.745 122.820 -0.229 0.000 1.881 264 A HA 0.428 4.746 4.320 -0.004 0.000 0.210 264 A C 1.891 179.488 177.584 0.022 0.000 1.239 264 A CA 1.255 53.293 52.037 0.002 0.000 0.629 264 A CB -1.069 17.921 19.000 -0.017 0.000 0.906 264 A HN 1.789 nan 8.150 nan 0.000 0.460 265 G N -0.380 108.407 108.800 -0.023 0.000 2.323 265 G HA2 -0.105 3.853 3.960 -0.004 0.000 0.292 265 G HA3 -0.105 3.853 3.960 -0.004 0.000 0.292 265 G C 0.630 175.535 174.900 0.008 0.000 1.040 265 G CA 1.365 46.460 45.100 -0.008 0.000 0.942 265 G HN 1.797 nan 8.290 nan 0.000 0.506 266 S N -3.005 112.700 115.700 0.009 0.000 3.350 266 S HA -0.219 4.249 4.470 -0.004 0.000 0.341 266 S C 2.085 176.700 174.600 0.026 0.000 1.176 266 S CA 2.290 60.499 58.200 0.016 0.000 0.972 266 S CB -1.170 62.035 63.200 0.007 0.000 0.953 266 S HN 2.326 nan 8.310 nan 0.000 0.565 267 G N -0.890 107.933 108.800 0.039 0.000 2.850 267 G HA2 0.538 4.496 3.960 -0.004 0.000 0.211 267 G HA3 0.538 4.496 3.960 -0.004 0.000 0.211 267 G C 0.374 175.312 174.900 0.064 0.000 1.124 267 G CA 0.521 45.648 45.100 0.044 0.000 0.769 267 G HN 1.005 nan 8.290 nan 0.000 0.535 268 G N -0.424 108.427 108.800 0.085 0.000 2.619 268 G HA2 0.549 4.507 3.960 -0.004 0.000 0.296 268 G HA3 0.549 4.507 3.960 -0.004 0.000 0.296 268 G C -1.200 173.766 174.900 0.110 0.000 1.334 268 G CA -0.306 44.865 45.100 0.119 0.000 0.934 268 G HN 0.725 nan 8.290 nan 0.000 0.476 269 V N -0.609 119.372 119.914 0.112 0.000 2.370 269 V HA 0.677 4.794 4.120 -0.004 0.000 0.283 269 V C -0.083 176.070 176.094 0.098 0.000 1.023 269 V CA -0.984 61.365 62.300 0.083 0.000 0.857 269 V CB 1.191 33.057 31.823 0.071 0.000 0.985 269 V HN 0.492 nan 8.190 nan 0.000 0.443 270 V N 6.840 126.791 119.914 0.061 0.000 2.405 270 V HA 0.273 4.391 4.120 -0.004 0.000 0.264 270 V C 0.238 176.324 176.094 -0.013 0.000 1.048 270 V CA -0.247 62.083 62.300 0.050 0.000 0.966 270 V CB 0.580 32.394 31.823 -0.016 0.000 1.015 270 V HN 0.674 nan 8.190 nan 0.000 0.477 271 L N 6.010 127.223 121.223 -0.016 0.000 2.357 271 L HA 0.578 4.915 4.340 -0.004 0.000 0.273 271 L C -0.019 176.808 176.870 -0.072 0.000 1.080 271 L CA -0.323 54.461 54.840 -0.093 0.000 0.803 271 L CB 1.511 43.491 42.059 -0.132 0.000 1.174 271 L HN 0.328 nan 8.230 nan 0.000 0.443 272 V N 4.444 124.297 119.914 -0.102 0.000 2.385 272 V HA 0.360 4.478 4.120 -0.004 0.000 0.277 272 V C -0.072 175.970 176.094 -0.087 0.000 1.012 272 V CA -0.421 61.826 62.300 -0.088 0.000 0.832 272 V CB 1.610 33.379 31.823 -0.089 0.000 1.028 272 V HN 0.480 nan 8.190 nan 0.000 0.436 273 I N 3.746 124.278 120.570 -0.064 0.000 2.566 273 I HA 0.758 4.926 4.170 -0.004 0.000 0.303 273 I C 0.141 176.221 176.117 -0.061 0.000 0.983 273 I CA -0.062 61.212 61.300 -0.044 0.000 1.235 273 I CB 1.646 39.649 38.000 0.005 0.000 1.386 273 I HN 0.625 nan 8.210 nan 0.000 0.494 283 G N 0.672 109.462 108.800 -0.018 0.000 3.084 283 G HA2 0.355 4.312 3.960 -0.004 0.000 0.543 283 G HA3 0.355 4.312 3.960 -0.004 0.000 0.543 283 G C 0.231 175.125 174.900 -0.009 0.000 1.239 283 G CA 0.528 45.618 45.100 -0.018 0.000 1.190 283 G HN 1.490 nan 8.290 nan 0.000 0.549 284 T N 0.908 115.454 114.554 -0.014 0.000 2.896 284 T HA 0.101 4.449 4.350 -0.004 0.000 0.263 284 T C 2.585 177.284 174.700 -0.002 0.000 1.050 284 T CA 2.664 64.761 62.100 -0.006 0.000 1.140 284 T CB -0.393 68.468 68.868 -0.011 0.000 0.877 284 T HN 1.286 nan 8.240 nan 0.000 0.457 285 G N 0.986 109.774 108.800 -0.019 0.000 2.422 285 G HA2 -0.132 3.826 3.960 -0.004 0.000 0.218 285 G HA3 -0.132 3.826 3.960 -0.004 0.000 0.218 285 G C 1.524 176.441 174.900 0.029 0.000 1.140 285 G CA 1.102 46.190 45.100 -0.019 0.000 0.775 285 G HN 0.477 nan 8.290 nan 0.000 0.545 286 M N 1.110 120.715 119.600 0.008 0.000 2.254 286 M HA 0.079 4.557 4.480 -0.004 0.000 0.265 286 M C 1.810 178.104 176.300 -0.010 0.000 1.066 286 M CA 1.714 57.020 55.300 0.010 0.000 1.123 286 M CB -0.363 32.244 32.600 0.012 0.000 1.388 286 M HN 0.216 nan 8.290 nan 0.000 0.425 287 D N -0.383 120.018 120.400 0.002 0.000 2.117 287 D HA -0.151 4.487 4.640 -0.004 0.000 0.197 287 D C 1.863 178.160 176.300 -0.004 0.000 0.987 287 D CA 1.439 55.438 54.000 -0.002 0.000 0.829 287 D CB -0.151 40.656 40.800 0.011 0.000 0.961 287 D HN 0.490 nan 8.370 nan 0.000 0.460 288 L N -0.167 121.084 121.223 0.047 0.000 2.201 288 L HA -0.037 4.301 4.340 -0.004 0.000 0.212 288 L C 2.701 179.587 176.870 0.026 0.000 1.105 288 L CA 0.646 55.547 54.840 0.102 0.000 0.775 288 L CB -0.401 41.799 42.059 0.236 0.000 0.913 288 L HN 0.102 nan 8.230 nan 0.000 0.440 289 R N -0.002 120.503 120.500 0.007 0.000 2.073 289 R HA -0.138 4.200 4.340 -0.004 0.000 0.229 289 R C 2.354 178.250 176.300 -0.673 0.000 1.120 289 R CA 1.129 57.000 56.100 -0.382 0.000 0.967 289 R CB 0.036 30.169 30.300 -0.279 0.000 0.862 289 R HN 0.195 nan 8.270 nan 0.000 0.436 290 M N 0.697 120.073 119.600 -0.373 0.000 2.117 290 M HA -0.149 4.329 4.480 -0.004 0.000 0.262 290 M C 2.279 178.461 176.300 -0.198 0.000 1.065 290 M CA 1.100 56.246 55.300 -0.257 0.000 1.114 290 M CB -1.029 31.521 32.600 -0.084 0.000 1.361 290 M HN 0.245 nan 8.290 nan 0.000 0.408 291 L N 0.311 121.444 121.223 -0.151 0.000 2.046 291 L HA -0.115 4.223 4.340 -0.004 0.000 0.208 291 L C 2.221 178.995 176.870 -0.159 0.000 1.077 291 L CA 1.897 56.680 54.840 -0.095 0.000 0.747 291 L CB -1.027 41.005 42.059 -0.046 0.000 0.896 291 L HN 0.227 nan 8.230 nan 0.000 0.432 292 T N -1.202 113.181 114.554 -0.286 0.000 2.777 292 T HA -0.180 4.168 4.350 -0.004 0.000 0.266 292 T C 1.727 176.286 174.700 -0.236 0.000 1.040 292 T CA 1.998 63.909 62.100 -0.314 0.000 1.141 292 T CB -0.475 67.970 68.868 -0.705 0.000 0.868 292 T HN 0.442 nan 8.240 nan 0.000 0.444 293 Y N -0.490 119.362 120.300 -0.745 0.000 2.184 293 Y HA -0.016 4.533 4.550 -0.002 0.000 0.290 293 Y C 1.855 177.031 175.900 -1.207 0.000 1.129 293 Y CA 0.677 58.025 58.100 -1.252 0.000 1.144 293 Y CB -0.035 37.072 38.460 -2.254 0.000 0.995 293 Y HN 0.222 nan 8.280 nan 0.000 0.513 294 F N -1.966 117.847 119.950 -0.229 0.000 2.752 294 F HA 0.361 4.885 4.527 -0.004 0.000 0.310 294 F C 1.571 177.294 175.800 -0.129 0.000 1.097 294 F CA 0.279 58.135 58.000 -0.241 0.000 1.238 294 F CB 0.457 39.286 39.000 -0.283 0.000 1.061 294 F HN -0.044 nan 8.300 nan 0.000 0.591 295 G N 1.284 110.112 108.800 0.046 0.000 2.273 295 G HA2 -0.139 3.819 3.960 -0.004 0.000 0.280 295 G HA3 -0.139 3.819 3.960 -0.004 0.000 0.280 295 G C 0.668 175.627 174.900 0.098 0.000 1.047 295 G CA 0.196 45.330 45.100 0.057 0.000 0.869 295 G HN 0.694 nan 8.290 nan 0.000 0.502 296 G N -0.286 108.584 108.800 0.117 0.000 2.930 296 G HA2 0.793 4.751 3.960 -0.004 0.000 0.209 296 G HA3 0.793 4.751 3.960 -0.004 0.000 0.209 296 G C 0.332 175.303 174.900 0.118 0.000 2.018 296 G CA 0.723 45.905 45.100 0.137 0.000 0.751 296 G HN 1.247 nan 8.290 nan 0.000 0.770 303 E N 0.579 120.781 120.200 0.003 0.000 2.393 303 E HA -0.013 4.335 4.350 -0.004 0.000 0.201 303 E C 1.554 178.157 176.600 0.004 0.000 1.025 303 E CA 1.891 58.294 56.400 0.004 0.000 0.856 303 E CB -0.959 28.746 29.700 0.008 0.000 0.771 303 E HN 0.691 nan 8.360 nan 0.000 0.526 304 L N -0.046 121.181 121.223 0.006 0.000 2.022 304 L HA 0.215 4.553 4.340 -0.004 0.000 0.204 304 L C 3.039 179.908 176.870 -0.003 0.000 1.076 304 L CA 1.668 56.514 54.840 0.009 0.000 0.749 304 L CB -0.953 41.116 42.059 0.016 0.000 0.903 304 L HN 0.300 nan 8.230 nan 0.000 0.439 305 G N -0.788 108.004 108.800 -0.012 0.000 2.479 305 G HA2 -0.244 3.713 3.960 -0.004 0.000 0.220 305 G HA3 -0.244 3.713 3.960 -0.004 0.000 0.220 305 G C 1.559 176.444 174.900 -0.024 0.000 1.115 305 G CA 1.217 46.301 45.100 -0.027 0.000 0.757 305 G HN 0.493 nan 8.290 nan 0.000 0.560 306 E N -0.014 120.177 120.200 -0.015 0.000 2.112 306 E HA 0.268 4.616 4.350 -0.004 0.000 0.190 306 E C 2.709 179.303 176.600 -0.010 0.000 0.979 306 E CA 1.233 57.625 56.400 -0.013 0.000 0.814 306 E CB -0.940 28.756 29.700 -0.007 0.000 0.762 306 E HN 0.850 nan 8.360 nan 0.000 0.460 307 L N 0.180 121.399 121.223 -0.005 0.000 2.265 307 L HA 0.530 4.868 4.340 -0.004 0.000 0.215 307 L C 2.894 179.759 176.870 -0.008 0.000 1.117 307 L CA 2.374 57.213 54.840 -0.002 0.000 0.782 307 L CB -1.419 40.644 42.059 0.006 0.000 0.914 307 L HN 0.667 nan 8.230 nan 0.000 0.441 308 A N -0.970 121.840 122.820 -0.016 0.000 1.935 308 A HA 0.346 4.664 4.320 -0.004 0.000 0.214 308 A C 2.732 180.298 177.584 -0.030 0.000 1.178 308 A CA 1.460 53.480 52.037 -0.028 0.000 0.640 308 A CB -0.663 18.313 19.000 -0.039 0.000 0.825 308 A HN 1.134 nan 8.150 nan 0.000 0.447 309 A N -1.008 121.796 122.820 -0.025 0.000 1.969 309 A HA 0.111 4.428 4.320 -0.004 0.000 0.218 309 A C 2.343 179.916 177.584 -0.018 0.000 1.169 309 A CA 2.190 54.213 52.037 -0.024 0.000 0.635 309 A CB -0.964 18.024 19.000 -0.020 0.000 0.810 309 A HN 0.734 nan 8.150 nan 0.000 0.445 310 Q N -0.650 119.142 119.800 -0.014 0.000 1.942 310 Q HA 0.193 4.530 4.340 -0.004 0.000 0.203 310 Q C 2.131 178.123 176.000 -0.013 0.000 0.987 310 Q CA 2.035 57.831 55.803 -0.010 0.000 0.844 310 Q CB -1.218 27.516 28.738 -0.006 0.000 0.911 310 Q HN 1.299 nan 8.270 nan 0.000 0.423 311 A N -0.409 122.403 122.820 -0.014 0.000 2.579 311 A HA 0.602 4.919 4.320 -0.004 0.000 0.273 311 A C 0.971 178.540 177.584 -0.025 0.000 1.363 311 A CA 0.821 52.849 52.037 -0.016 0.000 0.953 311 A CB -0.693 18.300 19.000 -0.011 0.000 1.034 311 A HN 1.242 nan 8.150 nan 0.000 0.536 312 G N -2.242 106.541 108.800 -0.028 0.000 2.450 312 G HA2 0.520 4.478 3.960 -0.004 0.000 0.273 312 G HA3 0.520 4.478 3.960 -0.004 0.000 0.273 312 G C -0.263 174.614 174.900 -0.038 0.000 1.221 312 G CA -0.099 44.977 45.100 -0.039 0.000 0.900 312 G HN 1.221 nan 8.290 nan 0.000 0.483 313 L N -0.036 121.158 121.223 -0.048 0.000 2.540 313 L HA 0.631 4.969 4.340 -0.004 0.000 0.276 313 L C 1.169 178.018 176.870 -0.034 0.000 1.212 313 L CA 0.424 55.239 54.840 -0.042 0.000 0.893 313 L CB -0.925 41.104 42.059 -0.051 0.000 1.138 313 L HN 2.152 nan 8.230 nan 0.000 0.491 314 A N 3.924 126.729 122.820 -0.025 0.000 2.401 314 A HA 0.596 4.914 4.320 -0.004 0.000 0.259 314 A C 0.492 178.063 177.584 -0.022 0.000 1.103 314 A CA -0.260 51.765 52.037 -0.021 0.000 0.789 314 A CB 0.169 19.161 19.000 -0.014 0.000 1.035 314 A HN 1.562 nan 8.150 nan 0.000 0.491 315 V N 3.184 123.083 119.914 -0.024 0.000 2.999 315 V HA 0.137 4.255 4.120 -0.004 0.000 0.307 315 V C 1.105 177.188 176.094 -0.019 0.000 1.084 315 V CA 0.251 62.533 62.300 -0.029 0.000 1.155 315 V CB 0.523 32.329 31.823 -0.028 0.000 0.975 315 V HN 1.032 nan 8.190 nan 0.000 0.490 316 R N 1.070 121.558 120.500 -0.021 0.000 2.637 316 R HA 0.583 4.920 4.340 -0.004 0.000 0.262 316 R C 0.035 176.340 176.300 0.009 0.000 0.959 316 R CA 0.747 56.846 56.100 -0.002 0.000 1.061 316 R CB 0.736 31.041 30.300 0.007 0.000 1.610 316 R HN 0.806 nan 8.270 nan 0.000 0.548 317 A N 0.361 123.168 122.820 -0.022 0.000 2.483 317 A HA 0.848 5.165 4.320 -0.004 0.000 0.306 317 A C -1.744 175.769 177.584 -0.119 0.000 1.137 317 A CA -0.015 52.013 52.037 -0.015 0.000 0.626 317 A CB 0.841 19.895 19.000 0.090 0.000 1.352 317 A HN 0.159 nan 8.150 nan 0.000 0.508 318 A N -0.110 122.617 122.820 -0.155 0.000 2.582 318 A HA 0.702 5.020 4.320 -0.004 0.000 0.297 318 A C -2.028 175.523 177.584 -0.055 0.000 1.059 318 A CA -0.555 51.365 52.037 -0.195 0.000 0.705 318 A CB 1.007 19.979 19.000 -0.047 0.000 1.279 318 A HN 1.381 nan 8.150 nan 0.000 0.404 319 H N 0.805 119.875 119.070 0.001 0.000 3.013 319 H HA 0.453 5.007 4.556 -0.003 0.000 0.326 319 H C -3.067 172.265 175.328 0.007 0.000 0.973 319 H CA -2.218 53.837 56.048 0.012 0.000 1.369 319 H CB 1.301 31.084 29.762 0.035 0.000 1.598 319 H HN 0.325 nan 8.280 nan 0.000 0.518 320 P HA 0.226 nan 4.420 nan 0.000 0.287 320 P C 0.168 177.493 177.300 0.042 0.000 1.307 320 P CA -0.414 62.722 63.100 0.060 0.000 0.777 320 P CB 0.493 32.223 31.700 0.049 0.000 0.883 321 I N 0.177 120.755 120.570 0.014 0.000 2.382 321 I HA 0.589 4.757 4.170 -0.004 0.000 0.286 321 I C 0.735 176.772 176.117 -0.133 0.000 1.002 321 I CA -0.514 60.768 61.300 -0.030 0.000 1.135 321 I CB 1.498 39.494 38.000 -0.007 0.000 1.288 321 I HN 0.484 nan 8.210 nan 0.000 0.448 322 S N 5.320 120.930 115.700 -0.149 0.000 4.054 322 S HA -0.362 4.106 4.470 -0.004 0.000 0.618 322 S C 1.069 175.582 174.600 -0.144 0.000 2.026 322 S CA 1.940 59.979 58.200 -0.268 0.000 4.205 322 S CB -1.472 61.275 63.200 -0.756 0.000 0.233 322 S HN 0.898 nan 8.310 nan 0.000 0.612 323 Y N 1.871 122.199 120.300 0.047 0.000 2.263 323 Y HA 0.379 4.927 4.550 -0.004 0.000 0.292 323 Y C 1.521 177.449 175.900 0.047 0.000 1.130 323 Y CA 0.347 58.474 58.100 0.046 0.000 1.179 323 Y CB -0.841 37.647 38.460 0.047 0.000 0.998 323 Y HN 0.609 nan 8.280 nan 0.000 0.532 324 V N -0.773 119.170 119.914 0.049 0.000 2.427 324 V HA 0.555 4.673 4.120 -0.004 0.000 0.286 324 V C -0.100 176.007 176.094 0.023 0.000 1.034 324 V CA -1.179 61.163 62.300 0.071 0.000 0.893 324 V CB 1.402 33.273 31.823 0.081 0.000 0.982 324 V HN 0.157 nan 8.190 nan 0.000 0.452 325 S N 4.211 119.927 115.700 0.027 0.000 2.722 325 S HA 0.759 5.227 4.470 -0.004 0.000 0.292 325 S C -0.256 174.331 174.600 -0.021 0.000 1.135 325 S CA -0.639 57.566 58.200 0.008 0.000 1.003 325 S CB 1.421 64.623 63.200 0.004 0.000 1.067 325 S HN 0.721 nan 8.310 nan 0.000 0.546 326 I N 1.904 122.436 120.570 -0.064 0.000 2.466 326 I HA 0.259 4.426 4.170 -0.004 0.000 0.279 326 I C -1.149 174.805 176.117 -0.273 0.000 1.033 326 I CA -0.499 60.709 61.300 -0.152 0.000 1.123 326 I CB 1.457 39.354 38.000 -0.173 0.000 1.237 326 I HN 0.202 nan 8.210 nan 0.000 0.460 327 V N 6.563 126.354 119.914 -0.206 0.000 2.322 327 V HA 0.106 4.224 4.120 -0.004 0.000 0.258 327 V C 0.565 176.530 176.094 -0.214 0.000 1.074 327 V CA -0.520 61.659 62.300 -0.202 0.000 0.909 327 V CB 0.367 32.118 31.823 -0.119 0.000 1.090 327 V HN 0.746 nan 8.190 nan 0.000 0.486 328 E N 5.775 125.812 120.200 -0.271 0.000 2.331 328 E HA 0.627 4.975 4.350 -0.004 0.000 0.272 328 E C -0.520 176.020 176.600 -0.100 0.000 1.036 328 E CA -0.572 55.710 56.400 -0.197 0.000 0.864 328 E CB 1.596 31.194 29.700 -0.171 0.000 1.035 328 E HN 0.521 nan 8.360 nan 0.000 0.408 329 M N 1.463 121.025 119.600 -0.063 0.000 2.660 329 M HA 0.543 5.021 4.480 -0.004 0.000 0.276 329 M C -0.211 176.084 176.300 -0.009 0.000 1.044 329 M CA -0.679 54.600 55.300 -0.036 0.000 0.901 329 M CB 2.396 34.971 32.600 -0.041 0.000 1.648 329 M HN 0.812 nan 8.290 nan 0.000 0.520 330 T N 0.000 114.550 114.554 -0.007 0.000 3.816 330 T HA 0.000 4.348 4.350 -0.004 0.000 0.228 330 T CA 0.000 62.104 62.100 0.006 0.000 1.349 330 T CB 0.000 68.879 68.868 0.018 0.000 0.612 330 T HN 0.000 nan 8.240 nan 0.000 0.658