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 2xhr_1_A DATA FIRST_RESID 17 DATA SEQUENCE VETFAFQAEI AQLMSLIINT FYSNKEIFLR ELISNSSDAL DKIRYESLTD DATA SEQUENCE PSKLDSGKEL HINLIPNKQD RTLTIVDTGI GMTKADLINN LGTIAKSGTK DATA SEQUENCE AFMEALQAGA DISMIGQFGV GFYSAYLVAE KVTVITKHND DEQYAWESSA DATA SEQUENCE GGSFTVRTDT GEPMGRGTKV ILHLKEDQTE YLEERRIKEI VKKHSQFIGY DATA SEQUENCE PITLFVEK 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 17 V HA 0.000 nan 4.120 nan 0.000 0.244 17 V C 0.000 176.050 176.094 -0.073 0.000 1.182 17 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 17 V CB 0.000 31.811 31.823 -0.020 0.000 1.184 18 E N 1.443 121.586 120.200 -0.094 0.000 2.204 18 E HA 0.709 5.077 4.350 0.031 0.000 0.276 18 E C -0.808 175.487 176.600 -0.509 0.000 0.974 18 E CA -0.660 55.541 56.400 -0.331 0.000 0.815 18 E CB 2.242 31.711 29.700 -0.385 0.000 1.119 18 E HN 0.684 nan 8.360 nan 0.000 0.393 19 T N 2.716 116.862 114.554 -0.681 0.000 2.797 19 T HA 0.518 4.886 4.350 0.031 0.000 0.279 19 T C -0.898 173.256 174.700 -0.910 0.000 0.991 19 T CA -0.520 61.203 62.100 -0.628 0.000 0.979 19 T CB 0.289 68.942 68.868 -0.358 0.000 0.943 19 T HN 0.211 nan 8.240 nan 0.000 0.444 20 F N 0.837 120.368 119.950 -0.699 0.000 2.593 20 F HA 0.751 5.297 4.527 0.031 0.000 0.320 20 F C 0.338 175.709 175.800 -0.716 0.000 1.060 20 F CA -1.376 56.173 58.000 -0.752 0.000 0.940 20 F CB 1.372 39.669 39.000 -1.171 0.000 1.268 20 F HN 0.598 nan 8.300 nan 0.000 0.475 21 A N 1.110 123.802 122.820 -0.212 0.000 2.306 21 A HA 0.687 5.025 4.320 0.031 0.000 0.314 21 A C -1.124 176.474 177.584 0.024 0.000 1.164 21 A CA -0.431 51.547 52.037 -0.097 0.000 0.822 21 A CB 0.147 19.146 19.000 -0.001 0.000 1.130 21 A HN 0.517 nan 8.150 nan 0.000 0.496 22 F N 0.854 120.949 119.950 0.241 0.000 2.471 22 F HA 0.221 4.767 4.527 0.032 0.000 0.353 22 F C 1.286 177.180 175.800 0.157 0.000 1.113 22 F CA 0.622 58.795 58.000 0.289 0.000 1.262 22 F CB 0.810 39.946 39.000 0.227 0.000 1.146 22 F HN 0.730 nan 8.300 nan 0.000 0.578 23 Q N 2.910 122.921 119.800 0.351 0.000 2.349 23 Q HA 0.193 4.551 4.340 0.031 0.000 0.287 23 Q C 1.042 177.136 176.000 0.157 0.000 1.044 23 Q CA 0.231 56.151 55.803 0.195 0.000 0.918 23 Q CB 1.196 30.025 28.738 0.152 0.000 1.242 23 Q HN 0.862 nan 8.270 nan 0.000 0.405 24 A N 3.840 126.720 122.820 0.099 0.000 1.971 24 A HA -0.307 4.032 4.320 0.031 0.000 0.222 24 A C 1.634 179.230 177.584 0.020 0.000 1.182 24 A CA 2.228 54.301 52.037 0.059 0.000 0.649 24 A CB -0.556 18.467 19.000 0.038 0.000 0.818 24 A HN 0.959 nan 8.150 nan 0.000 0.458 25 E N -0.370 119.835 120.200 0.008 0.000 2.107 25 E HA -0.030 4.339 4.350 0.031 0.000 0.191 25 E C 1.815 178.367 176.600 -0.080 0.000 0.982 25 E CA 1.008 57.389 56.400 -0.032 0.000 0.809 25 E CB -0.262 29.422 29.700 -0.026 0.000 0.756 25 E HN 0.727 nan 8.360 nan 0.000 0.459 26 I N 0.674 121.198 120.570 -0.076 0.000 2.226 26 I HA -0.266 3.922 4.170 0.031 0.000 0.245 26 I C 2.331 178.265 176.117 -0.305 0.000 1.100 26 I CA 0.997 62.162 61.300 -0.224 0.000 1.374 26 I CB -0.321 37.611 38.000 -0.113 0.000 1.057 26 I HN 0.105 nan 8.210 nan 0.000 0.413 27 A N 0.315 123.055 122.820 -0.134 0.000 1.902 27 A HA -0.271 4.067 4.320 0.031 0.000 0.217 27 A C 2.256 179.757 177.584 -0.139 0.000 1.181 27 A CA 1.686 53.645 52.037 -0.130 0.000 0.623 27 A CB -0.640 18.387 19.000 0.044 0.000 0.818 27 A HN 0.456 nan 8.150 nan 0.000 0.443 28 Q N -1.160 118.580 119.800 -0.100 0.000 2.124 28 Q HA -0.141 4.218 4.340 0.031 0.000 0.202 28 Q C 2.066 177.997 176.000 -0.114 0.000 0.977 28 Q CA 1.430 57.180 55.803 -0.089 0.000 0.850 28 Q CB -0.321 28.376 28.738 -0.069 0.000 0.901 28 Q HN 0.590 nan 8.270 nan 0.000 0.429 29 L N 0.209 121.340 121.223 -0.153 0.000 2.017 29 L HA -0.174 4.185 4.340 0.031 0.000 0.208 29 L C 2.026 178.807 176.870 -0.148 0.000 1.073 29 L CA 1.796 56.552 54.840 -0.140 0.000 0.745 29 L CB -0.255 41.694 42.059 -0.184 0.000 0.894 29 L HN 0.255 nan 8.230 nan 0.000 0.432 30 M N -1.641 117.805 119.600 -0.256 0.000 2.213 30 M HA -0.174 4.324 4.480 0.031 0.000 0.263 30 M C 2.214 178.418 176.300 -0.160 0.000 1.062 30 M CA 1.610 56.752 55.300 -0.263 0.000 1.105 30 M CB -0.382 31.927 32.600 -0.485 0.000 1.385 30 M HN 0.197 nan 8.290 nan 0.000 0.417 31 S N 0.898 116.522 115.700 -0.127 0.000 2.383 31 S HA -0.050 4.438 4.470 0.031 0.000 0.227 31 S C 1.800 176.380 174.600 -0.034 0.000 1.026 31 S CA 0.857 59.018 58.200 -0.066 0.000 0.981 31 S CB -0.283 62.886 63.200 -0.052 0.000 0.818 31 S HN 0.444 nan 8.310 nan 0.000 0.472 32 L N 1.254 122.452 121.223 -0.042 0.000 2.017 32 L HA -0.068 4.291 4.340 0.031 0.000 0.208 32 L C 1.971 178.847 176.870 0.010 0.000 1.073 32 L CA 1.479 56.307 54.840 -0.021 0.000 0.745 32 L CB -0.264 41.771 42.059 -0.041 0.000 0.894 32 L HN 0.300 nan 8.230 nan 0.000 0.432 33 I N -0.356 120.226 120.570 0.020 0.000 2.315 33 I HA -0.315 3.873 4.170 0.031 0.000 0.248 33 I C 2.330 178.487 176.117 0.067 0.000 1.117 33 I CA 1.175 62.508 61.300 0.054 0.000 1.404 33 I CB -0.144 37.910 38.000 0.089 0.000 1.071 33 I HN 0.285 nan 8.210 nan 0.000 0.419 34 I N 0.775 121.378 120.570 0.055 0.000 2.617 34 I HA -0.169 4.020 4.170 0.031 0.000 0.256 34 I C 1.480 177.634 176.117 0.061 0.000 1.167 34 I CA 1.153 62.494 61.300 0.068 0.000 1.469 34 I CB -0.245 37.787 38.000 0.053 0.000 1.098 34 I HN 0.370 nan 8.210 nan 0.000 0.436 35 N N -0.493 118.238 118.700 0.051 0.000 2.227 35 N HA 0.063 4.821 4.740 0.031 0.000 0.196 35 N C 0.472 176.033 175.510 0.087 0.000 1.142 35 N CA 0.187 53.274 53.050 0.061 0.000 0.887 35 N CB 0.721 39.233 38.487 0.041 0.000 1.022 35 N HN 0.060 nan 8.380 nan 0.000 0.500 36 T N 1.180 115.785 114.554 0.086 0.000 2.897 36 T HA 0.163 4.531 4.350 0.031 0.000 0.294 36 T C -0.496 174.310 174.700 0.177 0.000 1.004 36 T CA -0.266 61.908 62.100 0.122 0.000 1.106 36 T CB 0.603 69.519 68.868 0.080 0.000 0.949 36 T HN -0.008 nan 8.240 nan 0.000 0.520 37 F N 5.427 125.440 119.950 0.105 0.000 2.434 37 F HA 0.419 4.964 4.527 0.030 0.000 0.358 37 F C -0.867 175.056 175.800 0.204 0.000 1.136 37 F CA -0.674 57.398 58.000 0.121 0.000 1.157 37 F CB -0.070 38.978 39.000 0.080 0.000 1.167 37 F HN 0.504 nan 8.300 nan 0.000 0.539 38 Y N 4.339 124.387 120.300 -0.420 0.000 2.330 38 Y HA 0.259 4.823 4.550 0.023 0.000 0.324 38 Y C 0.171 175.848 175.900 -0.371 0.000 1.093 38 Y CA -0.752 57.196 58.100 -0.255 0.000 1.103 38 Y CB 1.734 40.154 38.460 -0.066 0.000 1.183 38 Y HN 0.463 nan 8.280 nan 0.000 0.433 39 S N 2.967 118.278 115.700 -0.649 0.000 2.478 39 S HA -0.043 4.446 4.470 0.031 0.000 0.222 39 S C 0.808 175.185 174.600 -0.372 0.000 1.008 39 S CA 0.206 58.127 58.200 -0.465 0.000 0.928 39 S CB -0.134 62.872 63.200 -0.323 0.000 0.781 39 S HN 0.732 nan 8.310 nan 0.000 0.518 40 N N 1.778 120.064 118.700 -0.689 0.000 3.178 40 N HA 0.078 4.836 4.740 0.031 0.000 0.300 40 N C 0.538 175.997 175.510 -0.085 0.000 1.242 40 N CA -0.063 52.737 53.050 -0.415 0.000 1.192 40 N CB 0.066 38.274 38.487 -0.465 0.000 1.463 40 N HN 0.295 nan 8.380 nan 0.000 0.539 41 K N 0.545 120.977 120.400 0.054 0.000 2.296 41 K HA -0.122 4.216 4.320 0.031 0.000 0.200 41 K C 1.615 178.332 176.600 0.195 0.000 1.048 41 K CA 0.740 57.135 56.287 0.179 0.000 0.966 41 K CB 0.156 32.747 32.500 0.151 0.000 0.754 41 K HN 0.569 nan 8.250 nan 0.000 0.466 42 E N 1.847 122.139 120.200 0.153 0.000 2.331 42 E HA -0.214 4.154 4.350 0.031 0.000 0.199 42 E C 1.803 178.251 176.600 -0.253 0.000 1.008 42 E CA 1.133 57.540 56.400 0.012 0.000 0.843 42 E CB -0.741 29.048 29.700 0.149 0.000 0.761 42 E HN 0.482 nan 8.360 nan 0.000 0.507 43 I N 0.175 120.644 120.570 -0.168 0.000 2.530 43 I HA -0.189 4.000 4.170 0.031 0.000 0.257 43 I C 2.392 178.327 176.117 -0.303 0.000 1.179 43 I CA 1.087 62.205 61.300 -0.304 0.000 1.440 43 I CB -0.976 36.957 38.000 -0.111 0.000 1.087 43 I HN 0.180 nan 8.210 nan 0.000 0.440 44 F N 1.042 120.862 119.950 -0.217 0.000 2.154 44 F HA -0.200 4.347 4.527 0.033 0.000 0.301 44 F C 1.940 177.601 175.800 -0.232 0.000 1.087 44 F CA 1.600 59.462 58.000 -0.231 0.000 1.274 44 F CB -1.070 37.766 39.000 -0.272 0.000 1.009 44 F HN 0.185 nan 8.300 nan 0.000 0.485 45 L N 1.095 121.350 121.223 -1.613 0.000 2.056 45 L HA -0.035 4.324 4.340 0.031 0.000 0.207 45 L C 2.818 179.378 176.870 -0.517 0.000 1.078 45 L CA 1.710 55.871 54.840 -1.131 0.000 0.749 45 L CB -0.981 40.419 42.059 -1.097 0.000 0.901 45 L HN 0.296 nan 8.230 nan 0.000 0.433 46 R N -0.616 119.607 120.500 -0.462 0.000 2.091 46 R HA -0.168 4.191 4.340 0.031 0.000 0.238 46 R C 1.923 178.100 176.300 -0.205 0.000 1.136 46 R CA 1.637 57.568 56.100 -0.282 0.000 0.959 46 R CB -0.114 29.981 30.300 -0.341 0.000 0.856 46 R HN 0.417 nan 8.270 nan 0.000 0.437 47 E N 0.541 120.612 120.200 -0.215 0.000 2.152 47 E HA -0.131 4.237 4.350 0.031 0.000 0.192 47 E C 2.126 178.665 176.600 -0.101 0.000 0.983 47 E CA 0.752 57.071 56.400 -0.136 0.000 0.818 47 E CB -0.048 29.581 29.700 -0.118 0.000 0.758 47 E HN 0.433 nan 8.360 nan 0.000 0.467 48 L N 0.387 121.541 121.223 -0.116 0.000 2.072 48 L HA -0.053 4.305 4.340 0.031 0.000 0.205 48 L C 2.540 179.364 176.870 -0.076 0.000 1.079 48 L CA 0.671 55.470 54.840 -0.069 0.000 0.752 48 L CB -0.309 41.716 42.059 -0.057 0.000 0.906 48 L HN 0.052 nan 8.230 nan 0.000 0.436 49 I N -0.541 119.967 120.570 -0.104 0.000 2.286 49 I HA -0.282 3.906 4.170 0.031 0.000 0.248 49 I C 2.567 178.653 176.117 -0.053 0.000 1.115 49 I CA 1.186 62.439 61.300 -0.079 0.000 1.392 49 I CB -0.143 37.803 38.000 -0.091 0.000 1.065 49 I HN 0.217 nan 8.210 nan 0.000 0.418 50 S N 0.810 116.477 115.700 -0.056 0.000 2.355 50 S HA -0.154 4.334 4.470 0.031 0.000 0.222 50 S C 1.719 176.294 174.600 -0.043 0.000 1.031 50 S CA 1.334 59.513 58.200 -0.036 0.000 0.993 50 S CB -0.436 62.738 63.200 -0.044 0.000 0.859 50 S HN 0.425 nan 8.310 nan 0.000 0.453 51 N N 1.655 120.323 118.700 -0.054 0.000 2.069 51 N HA -0.035 4.724 4.740 0.031 0.000 0.191 51 N C 1.904 177.367 175.510 -0.078 0.000 1.031 51 N CA 1.345 54.358 53.050 -0.061 0.000 0.852 51 N CB -0.653 37.803 38.487 -0.051 0.000 1.018 51 N HN 0.241 nan 8.380 nan 0.000 0.423 52 S N -0.175 115.477 115.700 -0.080 0.000 2.343 52 S HA -0.158 4.330 4.470 0.031 0.000 0.219 52 S C 2.069 176.578 174.600 -0.152 0.000 1.033 52 S CA 1.373 59.509 58.200 -0.107 0.000 1.014 52 S CB -0.663 62.483 63.200 -0.089 0.000 0.915 52 S HN 0.442 nan 8.310 nan 0.000 0.435 53 S N 1.388 117.023 115.700 -0.110 0.000 2.380 53 S HA -0.224 4.265 4.470 0.031 0.000 0.229 53 S C 1.469 176.012 174.600 -0.095 0.000 1.043 53 S CA 1.813 59.951 58.200 -0.103 0.000 1.038 53 S CB -0.706 62.542 63.200 0.080 0.000 0.872 53 S HN 0.403 nan 8.310 nan 0.000 0.456 54 D N 1.160 121.526 120.400 -0.057 0.000 2.117 54 D HA 0.003 4.661 4.640 0.031 0.000 0.197 54 D C 2.163 178.420 176.300 -0.072 0.000 0.987 54 D CA 1.385 55.360 54.000 -0.042 0.000 0.829 54 D CB -0.653 40.120 40.800 -0.045 0.000 0.961 54 D HN 0.531 nan 8.370 nan 0.000 0.460 55 A N -0.100 122.654 122.820 -0.110 0.000 2.066 55 A HA 0.003 4.342 4.320 0.031 0.000 0.218 55 A C 2.243 179.736 177.584 -0.152 0.000 1.157 55 A CA 0.564 52.530 52.037 -0.119 0.000 0.670 55 A CB -0.377 18.549 19.000 -0.123 0.000 0.804 55 A HN 0.190 nan 8.150 nan 0.000 0.453 56 L N -1.161 119.914 121.223 -0.247 0.000 2.202 56 L HA -0.040 4.318 4.340 0.031 0.000 0.205 56 L C 1.878 178.640 176.870 -0.180 0.000 1.083 56 L CA 0.682 55.298 54.840 -0.374 0.000 0.790 56 L CB -0.319 41.188 42.059 -0.921 0.000 0.942 56 L HN 0.198 nan 8.230 nan 0.000 0.452 57 D N 0.456 120.821 120.400 -0.059 0.000 2.116 57 D HA -0.252 4.406 4.640 0.031 0.000 0.193 57 D C 2.059 178.416 176.300 0.095 0.000 0.998 57 D CA 1.338 55.418 54.000 0.133 0.000 0.836 57 D CB 0.033 40.905 40.800 0.120 0.000 0.951 57 D HN 0.123 nan 8.370 nan 0.000 0.449 58 K N -0.235 120.176 120.400 0.018 0.000 2.097 58 K HA -0.111 4.227 4.320 0.031 0.000 0.206 58 K C 1.926 178.539 176.600 0.021 0.000 1.049 58 K CA 0.641 56.929 56.287 0.001 0.000 0.933 58 K CB -0.086 32.386 32.500 -0.046 0.000 0.717 58 K HN 0.026 nan 8.250 nan 0.000 0.442 59 I N 0.809 121.374 120.570 -0.008 0.000 2.716 59 I HA -0.042 4.147 4.170 0.031 0.000 0.259 59 I C 2.102 178.243 176.117 0.039 0.000 1.172 59 I CA 0.729 62.021 61.300 -0.014 0.000 1.478 59 I CB -0.179 37.778 38.000 -0.073 0.000 1.104 59 I HN 0.082 nan 8.210 nan 0.000 0.439 60 R N -0.685 119.859 120.500 0.073 0.000 2.070 60 R HA -0.249 4.110 4.340 0.031 0.000 0.233 60 R C 2.434 178.802 176.300 0.114 0.000 1.137 60 R CA 2.098 58.257 56.100 0.099 0.000 0.945 60 R CB -0.760 29.633 30.300 0.154 0.000 0.845 60 R HN 0.433 nan 8.270 nan 0.000 0.430 61 Y N 1.530 121.841 120.300 0.018 0.000 2.030 61 Y HA -0.272 4.296 4.550 0.030 0.000 0.274 61 Y C 1.899 177.801 175.900 0.002 0.000 1.153 61 Y CA 2.135 60.241 58.100 0.011 0.000 1.115 61 Y CB -0.101 38.365 38.460 0.011 0.000 0.969 61 Y HN 0.214 nan 8.280 nan 0.000 0.488 62 E N -0.444 119.988 120.200 0.387 0.000 2.394 62 E HA -0.221 4.147 4.350 0.031 0.000 0.202 62 E C 1.910 178.578 176.600 0.113 0.000 1.029 62 E CA 1.086 57.626 56.400 0.233 0.000 0.855 62 E CB -0.269 29.494 29.700 0.106 0.000 0.770 62 E HN 0.516 nan 8.360 nan 0.000 0.527 63 S N -0.644 115.100 115.700 0.072 0.000 2.511 63 S HA 0.112 4.600 4.470 0.031 0.000 0.214 63 S C 1.751 176.348 174.600 -0.006 0.000 0.997 63 S CA -0.285 57.929 58.200 0.023 0.000 0.908 63 S CB 0.109 63.317 63.200 0.013 0.000 0.803 63 S HN 0.136 nan 8.310 nan 0.000 0.504 64 L N 1.181 122.381 121.223 -0.038 0.000 2.049 64 L HA 0.108 4.466 4.340 0.031 0.000 0.203 64 L C 2.449 179.278 176.870 -0.068 0.000 1.074 64 L CA 1.464 56.251 54.840 -0.088 0.000 0.749 64 L CB -0.705 41.232 42.059 -0.203 0.000 0.907 64 L HN 0.388 nan 8.230 nan 0.000 0.439 65 T N -0.823 113.698 114.554 -0.055 0.000 3.327 65 T HA 0.082 4.450 4.350 0.031 0.000 0.241 65 T C -0.570 174.142 174.700 0.019 0.000 0.907 65 T CA -0.153 61.940 62.100 -0.012 0.000 0.931 65 T CB -0.721 68.163 68.868 0.027 0.000 1.112 65 T HN 0.257 nan 8.240 nan 0.000 0.589 66 D N 0.329 120.734 120.400 0.008 0.000 3.013 66 D HA 0.047 4.705 4.640 0.031 0.000 0.115 66 D C -2.982 173.322 176.300 0.007 0.000 0.864 66 D CA -0.539 53.469 54.000 0.014 0.000 1.750 66 D CB 0.725 41.543 40.800 0.030 0.000 2.537 66 D HN 0.027 nan 8.370 nan 0.000 0.873 67 P HA 0.079 nan 4.420 nan 0.000 0.255 67 P C 1.079 178.378 177.300 -0.002 0.000 1.248 67 P CA 0.386 63.485 63.100 -0.002 0.000 0.807 67 P CB 0.336 32.032 31.700 -0.005 0.000 1.150 68 S N -0.195 115.506 115.700 0.001 0.000 2.453 68 S HA -0.038 4.451 4.470 0.031 0.000 0.231 68 S C 1.594 176.192 174.600 -0.004 0.000 1.005 68 S CA 0.655 58.855 58.200 0.001 0.000 0.949 68 S CB -0.625 62.578 63.200 0.005 0.000 0.774 68 S HN 0.242 nan 8.310 nan 0.000 0.510 69 K N 1.322 121.719 120.400 -0.005 0.000 2.360 69 K HA 0.094 4.432 4.320 0.031 0.000 0.201 69 K C 1.177 177.759 176.600 -0.029 0.000 1.046 69 K CA 0.699 56.976 56.287 -0.018 0.000 0.945 69 K CB -0.369 32.123 32.500 -0.014 0.000 0.750 69 K HN 0.433 nan 8.250 nan 0.000 0.464 70 L N 0.859 122.069 121.223 -0.021 0.000 2.628 70 L HA 0.037 4.395 4.340 0.031 0.000 0.229 70 L C 0.799 177.656 176.870 -0.022 0.000 1.137 70 L CA -0.038 54.787 54.840 -0.026 0.000 0.909 70 L CB -0.054 41.993 42.059 -0.020 0.000 1.137 70 L HN -0.002 nan 8.230 nan 0.000 0.470 71 D N 0.380 120.770 120.400 -0.017 0.000 2.310 71 D HA -0.107 4.552 4.640 0.031 0.000 0.212 71 D C 1.936 178.227 176.300 -0.015 0.000 0.965 71 D CA 1.170 55.163 54.000 -0.012 0.000 0.879 71 D CB 0.262 41.058 40.800 -0.007 0.000 0.921 71 D HN 0.317 nan 8.370 nan 0.000 0.510 72 S N -0.800 114.886 115.700 -0.023 0.000 2.634 72 S HA 0.436 4.925 4.470 0.031 0.000 0.221 72 S C 0.885 175.465 174.600 -0.032 0.000 0.952 72 S CA 0.020 58.204 58.200 -0.026 0.000 0.930 72 S CB 0.668 63.848 63.200 -0.033 0.000 0.780 72 S HN 0.214 nan 8.310 nan 0.000 0.498 73 G N 2.227 111.006 108.800 -0.034 0.000 2.944 73 G HA2 0.030 4.008 3.960 0.031 0.000 0.471 73 G HA3 0.030 4.008 3.960 0.031 0.000 0.471 73 G C -0.040 174.827 174.900 -0.055 0.000 1.388 73 G CA -0.509 44.565 45.100 -0.043 0.000 1.087 73 G HN 0.183 nan 8.290 nan 0.000 0.596 74 K N 0.292 120.666 120.400 -0.043 0.000 2.305 74 K HA 0.074 4.412 4.320 0.031 0.000 0.199 74 K C 0.190 176.759 176.600 -0.053 0.000 1.047 74 K CA 0.490 56.754 56.287 -0.038 0.000 0.976 74 K CB 0.415 32.904 32.500 -0.018 0.000 0.765 74 K HN 0.429 nan 8.250 nan 0.000 0.474 75 E N 2.046 122.194 120.200 -0.087 0.000 2.299 75 E HA 0.155 4.523 4.350 0.031 0.000 0.272 75 E C -0.647 175.789 176.600 -0.273 0.000 1.043 75 E CA 0.184 56.498 56.400 -0.143 0.000 0.895 75 E CB 0.594 30.205 29.700 -0.149 0.000 1.011 75 E HN 0.160 nan 8.360 nan 0.000 0.432 76 L N 5.812 126.955 121.223 -0.133 0.000 2.277 76 L HA 0.446 4.804 4.340 0.031 0.000 0.284 76 L C 0.131 177.032 176.870 0.051 0.000 1.028 76 L CA -0.452 54.340 54.840 -0.080 0.000 0.835 76 L CB -0.054 42.075 42.059 0.117 0.000 1.215 76 L HN 0.732 nan 8.230 nan 0.000 0.425 77 H N 2.467 121.556 119.070 0.031 0.000 2.918 77 H HA 0.645 5.219 4.556 0.030 0.000 0.303 77 H C -1.469 173.857 175.328 -0.004 0.000 1.380 77 H CA -1.167 54.916 56.048 0.060 0.000 1.134 77 H CB 2.064 31.873 29.762 0.079 0.000 1.842 77 H HN 0.291 nan 8.280 nan 0.000 0.533 78 I N 1.452 122.153 120.570 0.218 0.000 2.466 78 I HA 0.260 4.448 4.170 0.031 0.000 0.289 78 I C -1.048 175.047 176.117 -0.035 0.000 1.026 78 I CA -0.478 60.862 61.300 0.066 0.000 1.078 78 I CB 1.954 39.971 38.000 0.028 0.000 1.249 78 I HN 0.511 nan 8.210 nan 0.000 0.429 79 N N 6.710 125.347 118.700 -0.106 0.000 2.314 79 N HA 0.675 5.433 4.740 0.031 0.000 0.304 79 N C -1.375 173.954 175.510 -0.301 0.000 1.073 79 N CA -0.791 52.114 53.050 -0.241 0.000 0.822 79 N CB 2.397 40.645 38.487 -0.398 0.000 1.280 79 N HN 0.348 nan 8.380 nan 0.000 0.489 80 L N 3.001 124.035 121.223 -0.315 0.000 2.316 80 L HA 0.534 4.893 4.340 0.031 0.000 0.280 80 L C -0.861 175.818 176.870 -0.319 0.000 1.006 80 L CA -0.521 54.180 54.840 -0.231 0.000 0.836 80 L CB 1.052 43.051 42.059 -0.099 0.000 1.221 80 L HN 0.466 nan 8.230 nan 0.000 0.418 81 I N 5.337 125.720 120.570 -0.313 0.000 2.460 81 I HA 0.318 4.507 4.170 0.031 0.000 0.277 81 I C -2.243 173.820 176.117 -0.091 0.000 1.057 81 I CA -1.701 59.437 61.300 -0.270 0.000 1.179 81 I CB 1.354 39.130 38.000 -0.373 0.000 1.329 81 I HN 0.318 nan 8.210 nan 0.000 0.478 82 P HA 0.204 nan 4.420 nan 0.000 0.281 82 P C -0.940 176.373 177.300 0.022 0.000 1.249 82 P CA -0.494 62.613 63.100 0.012 0.000 0.810 82 P CB 1.426 33.150 31.700 0.039 0.000 1.008 83 N N 1.852 120.562 118.700 0.016 0.000 2.607 83 N HA 0.099 4.858 4.740 0.031 0.000 0.271 83 N C 0.576 176.099 175.510 0.022 0.000 1.142 83 N CA -0.305 52.757 53.050 0.021 0.000 0.810 83 N CB 0.984 39.479 38.487 0.014 0.000 1.306 83 N HN 0.187 nan 8.380 nan 0.000 0.536 84 K N 1.455 121.870 120.400 0.025 0.000 2.147 84 K HA -0.134 4.204 4.320 0.031 0.000 0.205 84 K C 1.101 177.715 176.600 0.023 0.000 1.049 84 K CA 1.283 57.584 56.287 0.023 0.000 0.936 84 K CB 0.373 32.885 32.500 0.020 0.000 0.722 84 K HN 0.437 nan 8.250 nan 0.000 0.446 85 Q N 1.102 120.917 119.800 0.025 0.000 1.993 85 Q HA -0.154 4.205 4.340 0.031 0.000 0.202 85 Q C 1.538 177.556 176.000 0.031 0.000 0.984 85 Q CA 1.806 57.624 55.803 0.026 0.000 0.837 85 Q CB -0.071 28.683 28.738 0.027 0.000 0.902 85 Q HN 0.224 nan 8.270 nan 0.000 0.423 86 D N -0.666 119.754 120.400 0.033 0.000 2.317 86 D HA -0.018 4.640 4.640 0.031 0.000 0.211 86 D C -0.051 176.278 176.300 0.048 0.000 0.966 86 D CA 0.293 54.320 54.000 0.045 0.000 0.876 86 D CB 0.107 40.933 40.800 0.043 0.000 0.927 86 D HN 0.125 nan 8.370 nan 0.000 0.519 87 R N 0.470 120.989 120.500 0.032 0.000 3.423 87 R HA -0.158 4.200 4.340 0.031 0.000 0.271 87 R C -0.950 175.356 176.300 0.010 0.000 1.093 87 R CA 0.958 57.075 56.100 0.028 0.000 0.730 87 R CB -2.305 28.018 30.300 0.038 0.000 1.190 87 R HN 0.378 nan 8.270 nan 0.000 0.437 88 T N -2.053 112.489 114.554 -0.019 0.000 2.907 88 T HA 0.673 5.041 4.350 0.031 0.000 0.292 88 T C -0.481 174.185 174.700 -0.057 0.000 1.043 88 T CA -1.093 60.955 62.100 -0.087 0.000 1.003 88 T CB 2.380 71.150 68.868 -0.164 0.000 1.084 88 T HN 0.170 nan 8.240 nan 0.000 0.483 89 L N 1.742 122.922 121.223 -0.071 0.000 2.376 89 L HA 0.701 5.059 4.340 0.031 0.000 0.275 89 L C -0.707 176.123 176.870 -0.067 0.000 0.987 89 L CA -0.061 54.761 54.840 -0.030 0.000 0.828 89 L CB 2.018 44.103 42.059 0.044 0.000 1.249 89 L HN 0.947 nan 8.230 nan 0.000 0.409 90 T N 6.175 120.679 114.554 -0.084 0.000 2.779 90 T HA 0.607 4.975 4.350 0.031 0.000 0.280 90 T C -0.451 174.184 174.700 -0.108 0.000 0.987 90 T CA -0.133 61.909 62.100 -0.097 0.000 0.966 90 T CB 0.919 69.723 68.868 -0.108 0.000 0.933 90 T HN 0.304 nan 8.240 nan 0.000 0.442 91 I N 3.895 124.419 120.570 -0.077 0.000 2.321 91 I HA 0.395 4.583 4.170 0.031 0.000 0.291 91 I C -0.193 175.878 176.117 -0.076 0.000 0.998 91 I CA -0.557 60.694 61.300 -0.081 0.000 1.227 91 I CB 1.193 39.162 38.000 -0.052 0.000 1.368 91 I HN 0.334 nan 8.210 nan 0.000 0.466 92 V N 5.405 125.263 119.914 -0.094 0.000 2.604 92 V HA 0.680 4.818 4.120 0.031 0.000 0.305 92 V C -0.725 175.355 176.094 -0.024 0.000 1.043 92 V CA -0.733 61.532 62.300 -0.059 0.000 0.888 92 V CB 1.960 33.741 31.823 -0.070 0.000 0.995 92 V HN 0.855 nan 8.190 nan 0.000 0.429 93 D N 0.598 120.990 120.400 -0.015 0.000 2.547 93 D HA 0.515 5.173 4.640 0.031 0.000 0.231 93 D C 0.130 176.413 176.300 -0.028 0.000 1.099 93 D CA -0.442 53.551 54.000 -0.011 0.000 0.901 93 D CB 1.993 42.746 40.800 -0.077 0.000 1.478 93 D HN 0.537 nan 8.370 nan 0.000 0.471 94 T N -1.463 113.049 114.554 -0.070 0.000 3.260 94 T HA 0.502 4.870 4.350 0.031 0.000 0.254 94 T C 0.928 175.540 174.700 -0.146 0.000 0.951 94 T CA -0.540 61.487 62.100 -0.122 0.000 0.918 94 T CB -0.352 68.382 68.868 -0.222 0.000 1.098 94 T HN 0.541 nan 8.240 nan 0.000 0.563 95 G N 0.927 109.640 108.800 -0.144 0.000 2.525 95 G HA2 0.417 4.395 3.960 0.031 0.000 0.276 95 G HA3 0.417 4.395 3.960 0.031 0.000 0.276 95 G C 0.865 175.680 174.900 -0.141 0.000 1.388 95 G CA -0.627 44.378 45.100 -0.159 0.000 1.050 95 G HN 0.424 nan 8.290 nan 0.000 0.520 96 I N -0.338 120.149 120.570 -0.140 0.000 2.361 96 I HA 0.158 4.346 4.170 0.031 0.000 0.251 96 I C 1.435 177.432 176.117 -0.199 0.000 1.133 96 I CA 1.773 62.966 61.300 -0.179 0.000 1.413 96 I CB -0.440 37.480 38.000 -0.132 0.000 1.073 96 I HN 1.014 nan 8.210 nan 0.000 0.424 97 G N 0.608 109.354 108.800 -0.091 0.000 2.760 97 G HA2 -0.246 3.733 3.960 0.031 0.000 0.246 97 G HA3 -0.246 3.733 3.960 0.031 0.000 0.246 97 G C -0.514 174.454 174.900 0.113 0.000 1.359 97 G CA -0.135 44.958 45.100 -0.012 0.000 0.861 97 G HN 0.266 nan 8.290 nan 0.000 0.541 98 M N 0.808 120.480 119.600 0.120 0.000 2.457 98 M HA 0.521 5.020 4.480 0.031 0.000 0.300 98 M C 0.743 177.085 176.300 0.070 0.000 1.141 98 M CA -0.404 54.940 55.300 0.073 0.000 0.901 98 M CB 2.635 35.195 32.600 -0.066 0.000 1.687 98 M HN 1.051 nan 8.290 nan 0.000 0.449 99 T N -1.994 112.508 114.554 -0.086 0.000 2.824 99 T HA 0.318 4.686 4.350 0.031 0.000 0.277 99 T C 0.930 175.536 174.700 -0.157 0.000 0.975 99 T CA -0.740 61.298 62.100 -0.103 0.000 0.966 99 T CB 1.285 69.998 68.868 -0.258 0.000 1.054 99 T HN 0.785 nan 8.240 nan 0.000 0.533 100 K N 0.150 120.391 120.400 -0.264 0.000 2.074 100 K HA -0.158 4.181 4.320 0.031 0.000 0.209 100 K C 2.416 178.828 176.600 -0.314 0.000 1.048 100 K CA 1.444 57.393 56.287 -0.563 0.000 0.926 100 K CB -0.811 31.295 32.500 -0.657 0.000 0.713 100 K HN 0.714 nan 8.250 nan 0.000 0.444 101 A N 1.530 124.225 122.820 -0.208 0.000 1.873 101 A HA -0.183 4.155 4.320 0.031 0.000 0.215 101 A C 1.610 179.098 177.584 -0.159 0.000 1.186 101 A CA 1.957 53.899 52.037 -0.158 0.000 0.616 101 A CB -0.553 18.377 19.000 -0.116 0.000 0.823 101 A HN 0.368 nan 8.150 nan 0.000 0.442 102 D N 0.230 120.532 120.400 -0.164 0.000 2.104 102 D HA -0.166 4.492 4.640 0.031 0.000 0.194 102 D C 1.948 178.127 176.300 -0.201 0.000 0.994 102 D CA 0.918 54.822 54.000 -0.161 0.000 0.830 102 D CB -0.596 40.115 40.800 -0.147 0.000 0.959 102 D HN 0.355 nan 8.370 nan 0.000 0.452 103 L N 0.478 121.571 121.223 -0.217 0.000 1.971 103 L HA -0.211 4.147 4.340 0.031 0.000 0.215 103 L C 2.475 179.185 176.870 -0.267 0.000 1.072 103 L CA 1.383 56.066 54.840 -0.262 0.000 0.758 103 L CB -0.329 41.622 42.059 -0.180 0.000 0.889 103 L HN 0.060 nan 8.230 nan 0.000 0.433 104 I N -0.331 120.113 120.570 -0.210 0.000 2.202 104 I HA -0.304 3.885 4.170 0.031 0.000 0.242 104 I C 2.233 178.264 176.117 -0.143 0.000 1.091 104 I CA 1.183 62.361 61.300 -0.205 0.000 1.368 104 I CB -0.439 37.360 38.000 -0.334 0.000 1.058 104 I HN 0.393 nan 8.210 nan 0.000 0.410 105 N N 1.001 119.626 118.700 -0.125 0.000 2.109 105 N HA -0.108 4.650 4.740 0.031 0.000 0.188 105 N C 1.552 177.019 175.510 -0.071 0.000 1.034 105 N CA 1.165 54.174 53.050 -0.069 0.000 0.846 105 N CB -0.762 37.689 38.487 -0.060 0.000 1.010 105 N HN 0.277 nan 8.380 nan 0.000 0.425 106 N N 1.737 120.363 118.700 -0.124 0.000 2.000 106 N HA -0.089 4.670 4.740 0.031 0.000 0.197 106 N C 1.790 177.227 175.510 -0.121 0.000 1.076 106 N CA 0.758 53.728 53.050 -0.133 0.000 0.869 106 N CB -0.753 37.602 38.487 -0.220 0.000 1.068 106 N HN 0.037 nan 8.380 nan 0.000 0.426 107 L N -0.333 120.718 121.223 -0.286 0.000 2.064 107 L HA -0.158 4.200 4.340 0.031 0.000 0.216 107 L C 1.942 178.886 176.870 0.123 0.000 1.077 107 L CA 2.179 56.852 54.840 -0.279 0.000 0.766 107 L CB -1.728 39.833 42.059 -0.830 0.000 0.890 107 L HN 0.433 nan 8.230 nan 0.000 0.435 108 G N -3.682 105.119 108.800 0.002 0.000 3.062 108 G HA2 0.122 4.101 3.960 0.031 0.000 0.228 108 G HA3 0.122 4.101 3.960 0.031 0.000 0.228 108 G C 1.243 176.329 174.900 0.311 0.000 1.094 108 G CA 0.679 45.939 45.100 0.266 0.000 0.782 108 G HN 0.370 nan 8.290 nan 0.000 0.541 109 T N 0.291 114.946 114.554 0.168 0.000 3.313 109 T HA 0.090 4.458 4.350 0.031 0.000 0.266 109 T C 2.123 176.875 174.700 0.085 0.000 0.987 109 T CA 0.354 62.531 62.100 0.129 0.000 1.086 109 T CB -0.124 68.801 68.868 0.094 0.000 1.159 109 T HN 0.213 nan 8.240 nan 0.000 0.450 110 I N 1.292 121.895 120.570 0.055 0.000 3.001 110 I HA 0.243 4.431 4.170 0.031 0.000 0.268 110 I C 2.035 178.182 176.117 0.050 0.000 1.267 110 I CA 0.692 62.014 61.300 0.037 0.000 1.472 110 I CB -0.247 37.758 38.000 0.009 0.000 1.089 110 I HN 0.162 nan 8.210 nan 0.000 0.468 111 A N 1.458 124.325 122.820 0.078 0.000 2.235 111 A HA -0.084 4.254 4.320 0.031 0.000 0.208 111 A C 2.320 179.935 177.584 0.051 0.000 1.172 111 A CA 0.723 52.815 52.037 0.092 0.000 0.786 111 A CB -0.623 18.480 19.000 0.171 0.000 0.804 111 A HN 0.587 nan 8.150 nan 0.000 0.479 112 K N 0.737 121.165 120.400 0.045 0.000 2.032 112 K HA -0.184 4.154 4.320 0.031 0.000 0.209 112 K C 1.933 178.547 176.600 0.024 0.000 1.048 112 K CA 2.049 58.353 56.287 0.028 0.000 0.927 112 K CB -0.239 32.283 32.500 0.036 0.000 0.712 112 K HN 0.495 nan 8.250 nan 0.000 0.441 113 S N 0.241 115.961 115.700 0.034 0.000 2.368 113 S HA -0.092 4.397 4.470 0.031 0.000 0.225 113 S C 2.181 176.814 174.600 0.054 0.000 1.030 113 S CA 1.150 59.372 58.200 0.037 0.000 0.999 113 S CB -0.771 62.453 63.200 0.040 0.000 0.844 113 S HN 0.595 nan 8.310 nan 0.000 0.459 114 G N 1.391 110.238 108.800 0.078 0.000 2.402 114 G HA2 -0.143 3.835 3.960 0.031 0.000 0.216 114 G HA3 -0.143 3.835 3.960 0.031 0.000 0.216 114 G C 1.451 176.422 174.900 0.118 0.000 1.162 114 G CA 1.357 46.535 45.100 0.131 0.000 0.777 114 G HN 0.491 nan 8.290 nan 0.000 0.539 115 T N 0.338 114.935 114.554 0.071 0.000 2.746 115 T HA -0.063 4.305 4.350 0.031 0.000 0.267 115 T C 2.310 177.005 174.700 -0.008 0.000 1.039 115 T CA 1.508 63.641 62.100 0.055 0.000 1.142 115 T CB -0.118 68.734 68.868 -0.028 0.000 0.866 115 T HN 0.269 nan 8.240 nan 0.000 0.444 116 K N 0.761 121.144 120.400 -0.028 0.000 2.002 116 K HA -0.018 4.320 4.320 0.031 0.000 0.209 116 K C 2.571 179.107 176.600 -0.106 0.000 1.048 116 K CA 1.230 57.479 56.287 -0.063 0.000 0.930 116 K CB -0.348 32.133 32.500 -0.033 0.000 0.714 116 K HN 0.262 nan 8.250 nan 0.000 0.438 117 A N 0.572 123.350 122.820 -0.070 0.000 1.948 117 A HA -0.212 4.126 4.320 0.031 0.000 0.220 117 A C 1.991 179.298 177.584 -0.462 0.000 1.177 117 A CA 1.534 53.502 52.037 -0.115 0.000 0.636 117 A CB -0.697 18.349 19.000 0.077 0.000 0.815 117 A HN 0.449 nan 8.150 nan 0.000 0.449 118 F N -0.198 119.319 119.950 -0.721 0.000 2.053 118 F HA -0.018 4.525 4.527 0.026 0.000 0.292 118 F C 2.271 177.737 175.800 -0.556 0.000 1.125 118 F CA 1.843 59.192 58.000 -1.084 0.000 1.193 118 F CB -0.628 38.042 39.000 -0.549 0.000 0.996 118 F HN 0.142 nan 8.300 nan 0.000 0.470 119 M N 0.275 119.516 119.600 -0.599 0.000 2.195 119 M HA -0.242 4.257 4.480 0.031 0.000 0.260 119 M C 1.956 178.014 176.300 -0.403 0.000 1.066 119 M CA 1.838 56.800 55.300 -0.562 0.000 1.089 119 M CB -0.459 31.952 32.600 -0.314 0.000 1.377 119 M HN 0.263 nan 8.290 nan 0.000 0.411 120 E N -0.425 119.584 120.200 -0.317 0.000 2.208 120 E HA -0.104 4.264 4.350 0.031 0.000 0.193 120 E C 1.847 178.320 176.600 -0.210 0.000 0.988 120 E CA 1.021 57.293 56.400 -0.212 0.000 0.828 120 E CB 0.006 29.616 29.700 -0.150 0.000 0.763 120 E HN 0.530 nan 8.360 nan 0.000 0.478 121 A N 0.346 122.980 122.820 -0.309 0.000 2.147 121 A HA 0.079 4.417 4.320 0.031 0.000 0.211 121 A C 1.967 179.437 177.584 -0.191 0.000 1.160 121 A CA 0.087 52.001 52.037 -0.204 0.000 0.781 121 A CB -0.044 18.832 19.000 -0.206 0.000 0.842 121 A HN 0.091 nan 8.150 nan 0.000 0.475 122 L N -1.030 119.979 121.223 -0.357 0.000 2.023 122 L HA -0.078 4.280 4.340 0.031 0.000 0.205 122 L C 1.055 177.823 176.870 -0.170 0.000 1.073 122 L CA 0.802 55.461 54.840 -0.303 0.000 0.745 122 L CB -0.194 41.568 42.059 -0.495 0.000 0.900 122 L HN 0.270 nan 8.230 nan 0.000 0.435 123 Q N -0.053 119.642 119.800 -0.175 0.000 3.184 123 Q HA 0.337 4.695 4.340 0.031 0.000 0.288 123 Q C -0.049 175.903 176.000 -0.080 0.000 1.412 123 Q CA 0.462 56.200 55.803 -0.108 0.000 0.991 123 Q CB 0.502 29.176 28.738 -0.107 0.000 1.688 123 Q HN 0.349 nan 8.270 nan 0.000 0.554 124 A N -0.874 121.912 122.820 -0.057 0.000 2.378 124 A HA 0.471 4.810 4.320 0.031 0.000 0.220 124 A C 0.946 178.529 177.584 -0.001 0.000 2.858 124 A CA 0.123 52.143 52.037 -0.029 0.000 1.613 124 A CB -0.585 18.394 19.000 -0.035 0.000 0.255 124 A HN 0.625 nan 8.150 nan 0.000 0.587 125 G N -1.055 107.746 108.800 0.002 0.000 2.238 125 G HA2 0.279 4.257 3.960 0.031 0.000 0.217 125 G HA3 0.279 4.257 3.960 0.031 0.000 0.217 125 G C 0.777 175.709 174.900 0.053 0.000 0.996 125 G CA 0.775 45.893 45.100 0.029 0.000 0.632 125 G HN 2.081 nan 8.290 nan 0.000 0.503 126 A N 0.565 123.417 122.820 0.053 0.000 2.313 126 A HA 0.589 4.927 4.320 0.031 0.000 0.261 126 A C 0.308 177.948 177.584 0.094 0.000 1.090 126 A CA 0.677 52.781 52.037 0.111 0.000 0.807 126 A CB 0.427 19.536 19.000 0.180 0.000 1.055 126 A HN 0.885 nan 8.150 nan 0.000 0.492 127 D N -0.180 120.310 120.400 0.151 0.000 2.419 127 D HA 0.314 4.973 4.640 0.031 0.000 0.234 127 D C 0.756 177.142 176.300 0.144 0.000 1.014 127 D CA -0.634 53.445 54.000 0.131 0.000 0.919 127 D CB 0.920 41.828 40.800 0.179 0.000 1.366 127 D HN 0.314 nan 8.370 nan 0.000 0.490 128 I N 0.977 121.514 120.570 -0.056 0.000 2.300 128 I HA -0.321 3.867 4.170 0.031 0.000 0.252 128 I C 2.264 178.328 176.117 -0.089 0.000 1.119 128 I CA 1.809 63.028 61.300 -0.136 0.000 1.384 128 I CB -0.358 37.212 38.000 -0.716 0.000 1.062 128 I HN 0.483 nan 8.210 nan 0.000 0.426 129 S N 0.291 115.977 115.700 -0.023 0.000 2.595 129 S HA -0.060 4.428 4.470 0.031 0.000 0.235 129 S C 1.602 176.232 174.600 0.051 0.000 0.974 129 S CA 0.646 58.895 58.200 0.082 0.000 0.942 129 S CB -0.387 62.949 63.200 0.227 0.000 0.766 129 S HN 0.479 nan 8.310 nan 0.000 0.536 130 M N 0.299 119.963 119.600 0.107 0.000 2.428 130 M HA 0.368 4.867 4.480 0.031 0.000 0.239 130 M C 1.683 177.988 176.300 0.010 0.000 1.121 130 M CA -0.019 55.347 55.300 0.111 0.000 1.019 130 M CB -0.291 32.469 32.600 0.266 0.000 1.485 130 M HN 0.320 nan 8.290 nan 0.000 0.484 131 I N 1.026 121.455 120.570 -0.234 0.000 2.181 131 I HA -0.283 3.906 4.170 0.031 0.000 0.247 131 I C 2.129 178.055 176.117 -0.318 0.000 1.081 131 I CA 1.898 62.782 61.300 -0.694 0.000 1.340 131 I CB -0.096 37.511 38.000 -0.655 0.000 1.036 131 I HN 0.377 nan 8.210 nan 0.000 0.417 132 G N -0.730 107.943 108.800 -0.211 0.000 2.509 132 G HA2 -0.205 3.774 3.960 0.031 0.000 0.218 132 G HA3 -0.205 3.774 3.960 0.031 0.000 0.218 132 G C 1.421 176.198 174.900 -0.206 0.000 1.124 132 G CA 0.299 45.304 45.100 -0.159 0.000 0.776 132 G HN 0.534 nan 8.290 nan 0.000 0.547 133 Q N -0.748 118.834 119.800 -0.363 0.000 2.364 133 Q HA -0.012 4.346 4.340 0.031 0.000 0.209 133 Q C 0.895 176.466 176.000 -0.715 0.000 0.977 133 Q CA 0.694 56.142 55.803 -0.590 0.000 0.885 133 Q CB -0.067 28.130 28.738 -0.902 0.000 0.941 133 Q HN 0.656 nan 8.270 nan 0.000 0.464 134 F N -1.355 118.561 119.950 -0.056 0.000 2.654 134 F HA 0.353 4.899 4.527 0.031 0.000 0.303 134 F C 1.226 177.014 175.800 -0.020 0.000 1.099 134 F CA 0.082 58.075 58.000 -0.013 0.000 1.270 134 F CB 0.720 39.747 39.000 0.045 0.000 1.024 134 F HN -0.006 nan 8.300 nan 0.000 0.548 135 G N 1.064 109.891 108.800 0.046 0.000 2.179 135 G HA2 -0.279 3.699 3.960 0.031 0.000 0.257 135 G HA3 -0.279 3.699 3.960 0.031 0.000 0.257 135 G C 0.554 175.504 174.900 0.083 0.000 1.010 135 G CA 0.629 45.752 45.100 0.038 0.000 0.736 135 G HN 0.620 nan 8.290 nan 0.000 0.513 136 V N -2.800 117.173 119.914 0.097 0.000 3.176 136 V HA 0.653 4.792 4.120 0.031 0.000 0.332 136 V C 2.042 178.243 176.094 0.178 0.000 1.414 136 V CA 1.009 63.445 62.300 0.227 0.000 1.133 136 V CB 0.056 32.007 31.823 0.213 0.000 1.088 136 V HN 0.729 nan 8.190 nan 0.000 0.473 137 G N 0.781 109.600 108.800 0.030 0.000 2.485 137 G HA2 -0.312 3.666 3.960 0.031 0.000 0.221 137 G HA3 -0.312 3.666 3.960 0.031 0.000 0.221 137 G C 1.164 176.049 174.900 -0.026 0.000 1.115 137 G CA 1.298 46.379 45.100 -0.032 0.000 0.751 137 G HN 0.591 nan 8.290 nan 0.000 0.567 138 F N 1.228 121.072 119.950 -0.176 0.000 2.091 138 F HA -0.178 4.367 4.527 0.030 0.000 0.299 138 F C 2.297 177.933 175.800 -0.274 0.000 1.103 138 F CA 1.260 59.069 58.000 -0.317 0.000 1.228 138 F CB -0.420 38.239 39.000 -0.569 0.000 0.984 138 F HN 0.249 nan 8.300 nan 0.000 0.477 139 Y N 0.678 120.908 120.300 -0.116 0.000 2.569 139 Y HA -0.141 4.426 4.550 0.029 0.000 0.293 139 Y C 2.739 178.604 175.900 -0.058 0.000 1.144 139 Y CA 0.955 59.008 58.100 -0.078 0.000 1.321 139 Y CB -1.371 37.111 38.460 0.037 0.000 0.982 139 Y HN 0.206 nan 8.280 nan 0.000 0.558 140 S N -0.500 115.191 115.700 -0.015 0.000 2.500 140 S HA -0.121 4.367 4.470 0.031 0.000 0.239 140 S C 2.145 176.703 174.600 -0.069 0.000 0.989 140 S CA 0.527 58.722 58.200 -0.009 0.000 0.951 140 S CB -0.516 62.676 63.200 -0.014 0.000 0.759 140 S HN 0.413 nan 8.310 nan 0.000 0.523 141 A N 0.713 123.380 122.820 -0.254 0.000 2.019 141 A HA 0.044 4.382 4.320 0.031 0.000 0.219 141 A C 1.648 178.923 177.584 -0.516 0.000 1.164 141 A CA 0.863 52.633 52.037 -0.446 0.000 0.644 141 A CB -0.956 17.623 19.000 -0.702 0.000 0.805 141 A HN 0.616 nan 8.150 nan 0.000 0.449 142 Y N -0.132 120.065 120.300 -0.171 0.000 2.632 142 Y HA 0.069 4.636 4.550 0.029 0.000 0.301 142 Y C 1.837 177.690 175.900 -0.078 0.000 1.172 142 Y CA 0.417 58.462 58.100 -0.092 0.000 1.328 142 Y CB -0.319 38.124 38.460 -0.027 0.000 1.016 142 Y HN 0.218 nan 8.280 nan 0.000 0.529 143 L N -0.820 120.388 121.223 -0.025 0.000 2.156 143 L HA -0.111 4.247 4.340 0.031 0.000 0.208 143 L C 1.932 178.738 176.870 -0.106 0.000 1.095 143 L CA 1.246 56.073 54.840 -0.022 0.000 0.770 143 L CB -0.251 41.814 42.059 0.010 0.000 0.914 143 L HN 0.283 nan 8.230 nan 0.000 0.439 144 V N -5.060 114.679 119.914 -0.292 0.000 3.562 144 V HA 0.467 4.606 4.120 0.031 0.000 0.270 144 V C 0.726 176.664 176.094 -0.260 0.000 1.418 144 V CA -0.012 62.096 62.300 -0.320 0.000 1.033 144 V CB 0.144 31.563 31.823 -0.674 0.000 0.820 144 V HN 0.091 nan 8.190 nan 0.000 0.441 145 A N 1.507 124.149 122.820 -0.298 0.000 2.317 145 A HA 0.692 5.030 4.320 0.031 0.000 0.327 145 A C 0.858 178.391 177.584 -0.084 0.000 1.178 145 A CA 0.114 52.014 52.037 -0.227 0.000 0.817 145 A CB 1.040 19.818 19.000 -0.370 0.000 1.189 145 A HN 0.571 nan 8.150 nan 0.000 0.489 146 E N 1.325 121.532 120.200 0.012 0.000 2.340 146 E HA 0.132 4.501 4.350 0.031 0.000 0.194 146 E C 0.366 177.059 176.600 0.154 0.000 0.996 146 E CA 0.430 56.887 56.400 0.096 0.000 0.869 146 E CB 0.242 29.985 29.700 0.072 0.000 0.835 146 E HN 0.470 nan 8.360 nan 0.000 0.493 147 K N 0.761 121.232 120.400 0.118 0.000 2.523 147 K HA 0.414 4.753 4.320 0.031 0.000 0.257 147 K C -1.912 174.817 176.600 0.216 0.000 0.932 147 K CA -0.701 55.687 56.287 0.169 0.000 0.812 147 K CB 2.713 35.207 32.500 -0.009 0.000 1.326 147 K HN -0.054 nan 8.250 nan 0.000 0.433 148 V N 2.417 122.492 119.914 0.268 0.000 2.540 148 V HA 0.477 4.615 4.120 0.031 0.000 0.302 148 V C -0.734 175.657 176.094 0.496 0.000 1.035 148 V CA -0.671 61.805 62.300 0.293 0.000 0.873 148 V CB 2.026 33.923 31.823 0.123 0.000 0.992 148 V HN 0.866 nan 8.190 nan 0.000 0.428 149 T N 3.780 118.599 114.554 0.442 0.000 2.807 149 T HA 0.633 5.001 4.350 0.031 0.000 0.279 149 T C -0.569 174.363 174.700 0.387 0.000 0.993 149 T CA -0.461 61.902 62.100 0.438 0.000 0.970 149 T CB 1.761 70.858 68.868 0.382 0.000 0.950 149 T HN 0.350 nan 8.240 nan 0.000 0.441 150 V N 4.969 125.154 119.914 0.453 0.000 2.378 150 V HA 0.442 4.580 4.120 0.031 0.000 0.288 150 V C -0.471 175.746 176.094 0.205 0.000 1.016 150 V CA -0.930 61.522 62.300 0.253 0.000 0.840 150 V CB 1.264 33.134 31.823 0.078 0.000 0.994 150 V HN 0.733 nan 8.190 nan 0.000 0.431 151 I N 3.756 124.403 120.570 0.128 0.000 2.336 151 I HA 0.574 4.762 4.170 0.031 0.000 0.292 151 I C 0.196 176.357 176.117 0.073 0.000 0.991 151 I CA 0.055 61.422 61.300 0.112 0.000 1.227 151 I CB 1.290 39.343 38.000 0.087 0.000 1.366 151 I HN 0.590 nan 8.210 nan 0.000 0.466 152 T N 5.290 119.900 114.554 0.093 0.000 2.909 152 T HA 0.587 4.956 4.350 0.031 0.000 0.299 152 T C -1.041 173.718 174.700 0.098 0.000 1.073 152 T CA -0.617 61.526 62.100 0.071 0.000 0.999 152 T CB 1.890 70.782 68.868 0.041 0.000 1.098 152 T HN 0.596 nan 8.240 nan 0.000 0.477 153 K N 2.612 123.056 120.400 0.073 0.000 2.601 153 K HA 0.403 4.742 4.320 0.031 0.000 0.249 153 K C -1.594 175.057 176.600 0.085 0.000 0.966 153 K CA -0.695 55.637 56.287 0.076 0.000 0.827 153 K CB 0.693 33.210 32.500 0.029 0.000 1.178 153 K HN 0.692 nan 8.250 nan 0.000 0.437 154 H N 3.750 122.841 119.070 0.035 0.000 2.472 154 H HA 0.339 4.913 4.556 0.030 0.000 0.338 154 H C 0.238 175.576 175.328 0.018 0.000 1.133 154 H CA -0.269 55.790 56.048 0.018 0.000 1.216 154 H CB 1.573 31.349 29.762 0.025 0.000 1.497 154 H HN 0.672 nan 8.280 nan 0.000 0.500 155 N N 2.313 120.979 118.700 -0.058 0.000 2.091 155 N HA -0.169 4.590 4.740 0.031 0.000 0.193 155 N C 0.537 176.153 175.510 0.175 0.000 1.021 155 N CA 1.301 54.370 53.050 0.033 0.000 0.862 155 N CB 0.065 38.525 38.487 -0.044 0.000 1.018 155 N HN 0.630 nan 8.380 nan 0.000 0.429 156 D N -0.030 120.626 120.400 0.427 0.000 2.349 156 D HA 0.035 4.694 4.640 0.031 0.000 0.224 156 D C 0.087 176.461 176.300 0.123 0.000 1.029 156 D CA 0.622 54.758 54.000 0.227 0.000 0.879 156 D CB 0.240 41.128 40.800 0.147 0.000 0.906 156 D HN 0.245 nan 8.370 nan 0.000 0.528 157 D N -0.788 119.706 120.400 0.156 0.000 2.759 157 D HA 0.153 4.812 4.640 0.031 0.000 0.321 157 D C -0.512 175.861 176.300 0.123 0.000 1.267 157 D CA -0.414 53.669 54.000 0.139 0.000 0.933 157 D CB 1.573 42.473 40.800 0.167 0.000 1.431 157 D HN -0.354 nan 8.370 nan 0.000 0.504 158 E N 0.204 120.460 120.200 0.092 0.000 2.330 158 E HA 0.194 4.562 4.350 0.031 0.000 0.256 158 E C -0.434 176.065 176.600 -0.168 0.000 1.146 158 E CA -0.442 55.918 56.400 -0.067 0.000 0.945 158 E CB 0.537 30.141 29.700 -0.161 0.000 1.182 158 E HN 0.330 nan 8.360 nan 0.000 0.480 159 Q N 0.580 120.244 119.800 -0.228 0.000 2.304 159 Q HA 0.162 4.520 4.340 0.031 0.000 0.260 159 Q C -1.353 174.424 176.000 -0.373 0.000 0.965 159 Q CA 0.159 55.860 55.803 -0.171 0.000 0.898 159 Q CB 0.293 28.980 28.738 -0.084 0.000 1.196 159 Q HN 0.309 nan 8.270 nan 0.000 0.402 160 Y N 0.784 121.124 120.300 0.067 0.000 2.570 160 Y HA 0.680 5.248 4.550 0.030 0.000 0.345 160 Y C -0.400 175.568 175.900 0.114 0.000 1.014 160 Y CA -0.944 57.211 58.100 0.091 0.000 1.063 160 Y CB 2.291 40.808 38.460 0.095 0.000 1.272 160 Y HN 0.646 nan 8.280 nan 0.000 0.477 161 A N 1.942 124.959 122.820 0.327 0.000 2.335 161 A HA 0.526 4.864 4.320 0.031 0.000 0.304 161 A C -1.941 175.860 177.584 0.361 0.000 1.118 161 A CA -0.541 51.666 52.037 0.284 0.000 0.757 161 A CB 0.311 19.431 19.000 0.200 0.000 1.188 161 A HN 0.839 nan 8.150 nan 0.000 0.460 162 W N 2.317 123.713 121.300 0.160 0.000 2.551 162 W HA 0.681 5.360 4.660 0.031 0.000 0.330 162 W C -0.285 176.356 176.519 0.203 0.000 1.063 162 W CA -0.209 57.240 57.345 0.173 0.000 1.222 162 W CB 1.032 30.529 29.460 0.062 0.000 1.349 162 W HN 0.769 nan 8.180 nan 0.000 0.536 163 E N 3.593 123.644 120.200 -0.249 0.000 2.390 163 E HA 0.554 4.922 4.350 0.031 0.000 0.277 163 E C -1.755 174.464 176.600 -0.634 0.000 0.939 163 E CA -0.726 55.514 56.400 -0.266 0.000 0.769 163 E CB 2.225 31.919 29.700 -0.010 0.000 1.251 163 E HN 0.288 nan 8.360 nan 0.000 0.450 164 S N 1.235 116.768 115.700 -0.280 0.000 2.542 164 S HA 0.335 4.823 4.470 0.031 0.000 0.276 164 S C -1.130 173.633 174.600 0.272 0.000 1.148 164 S CA -0.516 57.678 58.200 -0.010 0.000 0.886 164 S CB 1.628 64.898 63.200 0.117 0.000 1.109 164 S HN 0.317 nan 8.310 nan 0.000 0.458 165 S N 2.494 118.325 115.700 0.218 0.000 2.588 165 S HA 0.660 5.148 4.470 0.031 0.000 0.245 165 S C 0.693 175.406 174.600 0.189 0.000 1.021 165 S CA 0.303 58.649 58.200 0.243 0.000 1.006 165 S CB -0.138 63.133 63.200 0.118 0.000 0.830 165 S HN 1.667 nan 8.310 nan 0.000 0.468 166 A N 1.033 123.940 122.820 0.145 0.000 5.818 166 A HA 0.154 4.492 4.320 0.031 0.000 0.265 166 A C 1.324 178.971 177.584 0.104 0.000 2.155 166 A CA 0.432 52.468 52.037 -0.001 0.000 0.711 166 A CB -1.790 17.091 19.000 -0.198 0.000 1.085 166 A HN 1.779 nan 8.150 nan 0.000 0.357 167 G N -2.097 106.736 108.800 0.054 0.000 2.148 167 G HA2 0.375 4.353 3.960 0.031 0.000 0.254 167 G HA3 0.375 4.353 3.960 0.031 0.000 0.254 167 G C 1.365 176.333 174.900 0.114 0.000 0.981 167 G CA 0.970 46.113 45.100 0.071 0.000 0.670 167 G HN 3.200 nan 8.290 nan 0.000 0.528 168 G N -1.942 106.980 108.800 0.203 0.000 2.176 168 G HA2 0.202 4.180 3.960 0.031 0.000 0.253 168 G HA3 0.202 4.180 3.960 0.031 0.000 0.253 168 G C 0.580 175.687 174.900 0.345 0.000 0.979 168 G CA 1.468 46.737 45.100 0.282 0.000 0.641 168 G HN 2.624 nan 8.290 nan 0.000 0.530 169 S N -0.799 115.093 115.700 0.319 0.000 2.618 169 S HA 0.926 5.415 4.470 0.031 0.000 0.277 169 S C -0.704 173.885 174.600 -0.018 0.000 1.138 169 S CA -0.248 57.958 58.200 0.009 0.000 0.844 169 S CB 2.672 65.824 63.200 -0.079 0.000 1.127 169 S HN 1.765 nan 8.310 nan 0.000 0.474 170 F N -1.064 118.661 119.950 -0.375 0.000 2.643 170 F HA 0.891 5.437 4.527 0.032 0.000 0.314 170 F C -0.636 175.007 175.800 -0.262 0.000 1.096 170 F CA -0.542 57.182 58.000 -0.460 0.000 0.953 170 F CB 1.342 39.853 39.000 -0.815 0.000 1.345 170 F HN 0.856 nan 8.300 nan 0.000 0.468 171 T N -0.281 114.180 114.554 -0.155 0.000 2.908 171 T HA 0.832 5.200 4.350 0.031 0.000 0.290 171 T C -1.480 173.311 174.700 0.152 0.000 1.034 171 T CA -0.778 61.305 62.100 -0.028 0.000 1.010 171 T CB 1.638 70.470 68.868 -0.060 0.000 1.068 171 T HN 0.805 nan 8.240 nan 0.000 0.481 172 V N 2.880 122.980 119.914 0.310 0.000 2.638 172 V HA 0.799 4.938 4.120 0.031 0.000 0.306 172 V C -0.131 176.133 176.094 0.283 0.000 1.052 172 V CA -1.017 61.500 62.300 0.362 0.000 0.885 172 V CB 1.685 33.769 31.823 0.434 0.000 0.999 172 V HN 1.226 nan 8.190 nan 0.000 0.424 173 R N 1.413 122.087 120.500 0.290 0.000 2.831 173 R HA 0.724 5.082 4.340 0.031 0.000 0.266 173 R C -1.010 175.473 176.300 0.304 0.000 1.051 173 R CA -0.747 55.497 56.100 0.241 0.000 0.943 173 R CB 1.725 32.109 30.300 0.141 0.000 1.228 173 R HN 0.446 nan 8.270 nan 0.000 0.467 174 T N 0.880 115.532 114.554 0.164 0.000 2.869 174 T HA 0.078 4.446 4.350 0.031 0.000 0.295 174 T C -0.709 173.982 174.700 -0.015 0.000 0.987 174 T CA -0.038 62.047 62.100 -0.025 0.000 1.109 174 T CB 0.901 69.715 68.868 -0.089 0.000 0.932 174 T HN 0.486 nan 8.240 nan 0.000 0.518 175 D N 1.660 122.019 120.400 -0.068 0.000 2.339 175 D HA 0.200 4.858 4.640 0.031 0.000 0.241 175 D C 1.527 177.815 176.300 -0.020 0.000 1.183 175 D CA -0.187 53.808 54.000 -0.008 0.000 0.859 175 D CB 0.883 41.696 40.800 0.021 0.000 1.067 175 D HN 0.568 nan 8.370 nan 0.000 0.484 176 T N 0.597 115.154 114.554 0.005 0.000 2.896 176 T HA 0.105 4.474 4.350 0.031 0.000 0.263 176 T C 1.373 176.080 174.700 0.011 0.000 1.050 176 T CA 0.206 62.309 62.100 0.005 0.000 1.140 176 T CB -0.567 68.309 68.868 0.013 0.000 0.877 176 T HN 0.337 nan 8.240 nan 0.000 0.457 177 G N 2.908 111.722 108.800 0.023 0.000 2.760 177 G HA2 0.206 4.184 3.960 0.031 0.000 0.236 177 G HA3 0.206 4.184 3.960 0.031 0.000 0.236 177 G C 0.070 174.982 174.900 0.020 0.000 1.243 177 G CA -0.427 44.690 45.100 0.028 0.000 0.850 177 G HN 0.755 nan 8.290 nan 0.000 0.595 178 E N 1.162 121.376 120.200 0.024 0.000 2.534 178 E HA 0.008 4.376 4.350 0.031 0.000 0.264 178 E C -2.216 174.395 176.600 0.018 0.000 0.981 178 E CA -0.993 55.420 56.400 0.021 0.000 0.948 178 E CB -0.076 29.640 29.700 0.026 0.000 0.934 178 E HN 0.232 nan 8.360 nan 0.000 0.459 179 P HA -0.024 nan 4.420 nan 0.000 0.271 179 P C 0.045 177.354 177.300 0.016 0.000 1.218 179 P CA 0.051 63.156 63.100 0.008 0.000 0.780 179 P CB 0.511 32.213 31.700 0.004 0.000 0.901 180 M N -0.158 119.450 119.600 0.014 0.000 2.308 180 M HA 0.340 4.839 4.480 0.031 0.000 0.269 180 M C 1.214 177.520 176.300 0.010 0.000 1.040 180 M CA 0.454 55.765 55.300 0.018 0.000 1.024 180 M CB 0.236 32.848 32.600 0.020 0.000 1.465 180 M HN 0.499 nan 8.290 nan 0.000 0.517 181 G N 2.013 110.814 108.800 0.002 0.000 4.165 181 G HA2 -0.243 3.735 3.960 0.031 0.000 0.211 181 G HA3 -0.243 3.735 3.960 0.031 0.000 0.211 181 G C 0.234 175.122 174.900 -0.021 0.000 1.469 181 G CA 0.160 45.255 45.100 -0.008 0.000 0.964 181 G HN 0.548 nan 8.290 nan 0.000 0.613 182 R N 0.201 120.682 120.500 -0.031 0.000 2.808 182 R HA 0.544 4.903 4.340 0.031 0.000 0.254 182 R C -0.158 176.108 176.300 -0.056 0.000 1.145 182 R CA 0.719 56.787 56.100 -0.052 0.000 1.066 182 R CB 0.669 30.920 30.300 -0.083 0.000 1.268 182 R HN 2.214 nan 8.270 nan 0.000 0.447 183 G N 0.991 109.761 108.800 -0.050 0.000 2.339 183 G HA2 0.172 4.150 3.960 0.031 0.000 0.275 183 G HA3 0.172 4.150 3.960 0.031 0.000 0.275 183 G C -1.610 173.271 174.900 -0.032 0.000 1.323 183 G CA -0.398 44.671 45.100 -0.052 0.000 0.927 183 G HN 0.519 nan 8.290 nan 0.000 0.486 184 T N 0.793 115.325 114.554 -0.036 0.000 2.956 184 T HA 0.646 5.015 4.350 0.031 0.000 0.312 184 T C -1.046 173.641 174.700 -0.022 0.000 1.151 184 T CA -0.759 61.323 62.100 -0.031 0.000 1.024 184 T CB 1.923 70.753 68.868 -0.064 0.000 1.140 184 T HN 0.631 nan 8.240 nan 0.000 0.473 185 K N 1.816 122.214 120.400 -0.004 0.000 2.463 185 K HA 0.650 4.988 4.320 0.031 0.000 0.255 185 K C -1.228 175.383 176.600 0.018 0.000 0.942 185 K CA -0.907 55.378 56.287 -0.004 0.000 0.814 185 K CB 2.503 35.003 32.500 0.000 0.000 1.122 185 K HN 0.272 nan 8.250 nan 0.000 0.425 186 V N 4.968 124.890 119.914 0.014 0.000 2.333 186 V HA 0.331 4.469 4.120 0.031 0.000 0.274 186 V C -0.030 176.066 176.094 0.003 0.000 1.028 186 V CA -0.713 61.619 62.300 0.054 0.000 0.851 186 V CB 0.591 32.466 31.823 0.086 0.000 1.000 186 V HN 0.653 nan 8.190 nan 0.000 0.456 187 I N 6.332 126.902 120.570 -0.000 0.000 2.304 187 I HA 0.382 4.571 4.170 0.031 0.000 0.291 187 I C -0.398 175.593 176.117 -0.211 0.000 1.018 187 I CA -0.292 60.931 61.300 -0.128 0.000 1.260 187 I CB 0.987 38.897 38.000 -0.151 0.000 1.390 187 I HN 0.361 nan 8.210 nan 0.000 0.475 188 L N 6.223 127.304 121.223 -0.237 0.000 2.265 188 L HA 0.359 4.717 4.340 0.031 0.000 0.289 188 L C 0.041 176.755 176.870 -0.260 0.000 1.033 188 L CA -0.560 54.146 54.840 -0.223 0.000 0.814 188 L CB 0.376 42.301 42.059 -0.223 0.000 1.203 188 L HN 0.528 nan 8.230 nan 0.000 0.423 189 H N 5.451 124.482 119.070 -0.066 0.000 2.908 189 H HA 0.266 4.840 4.556 0.031 0.000 0.269 189 H C 0.067 175.360 175.328 -0.057 0.000 1.303 189 H CA -0.500 55.527 56.048 -0.035 0.000 1.341 189 H CB 0.470 30.230 29.762 -0.004 0.000 1.519 189 H HN 0.461 nan 8.280 nan 0.000 0.505 190 L N 2.283 123.509 121.223 0.005 0.000 2.499 190 L HA -0.049 4.310 4.340 0.031 0.000 0.281 190 L C 1.036 177.911 176.870 0.008 0.000 1.234 190 L CA 0.475 55.298 54.840 -0.028 0.000 0.839 190 L CB 0.401 42.451 42.059 -0.016 0.000 1.104 190 L HN 0.354 nan 8.230 nan 0.000 0.500 191 K N 1.146 121.543 120.400 -0.006 0.000 2.219 191 K HA -0.009 4.329 4.320 0.031 0.000 0.258 191 K C 0.957 177.569 176.600 0.019 0.000 1.008 191 K CA -0.143 56.152 56.287 0.014 0.000 0.928 191 K CB 0.593 33.100 32.500 0.012 0.000 0.983 191 K HN 0.495 nan 8.250 nan 0.000 0.484 192 E N 1.058 121.271 120.200 0.022 0.000 2.097 192 E HA -0.230 4.139 4.350 0.031 0.000 0.196 192 E C 0.589 177.196 176.600 0.012 0.000 1.000 192 E CA 1.819 58.230 56.400 0.018 0.000 0.804 192 E CB 0.147 29.858 29.700 0.019 0.000 0.740 192 E HN 0.580 nan 8.360 nan 0.000 0.454 193 D N -0.691 119.717 120.400 0.013 0.000 2.325 193 D HA -0.063 4.595 4.640 0.031 0.000 0.225 193 D C 0.334 176.631 176.300 -0.005 0.000 1.096 193 D CA 0.185 54.188 54.000 0.004 0.000 0.844 193 D CB 0.205 41.012 40.800 0.012 0.000 0.925 193 D HN 0.123 nan 8.370 nan 0.000 0.513 194 Q N 0.215 120.020 119.800 0.008 0.000 2.155 194 Q HA 0.091 4.449 4.340 0.031 0.000 0.273 194 Q C 0.910 176.911 176.000 0.003 0.000 0.857 194 Q CA 0.130 55.950 55.803 0.027 0.000 1.116 194 Q CB 0.627 29.458 28.738 0.156 0.000 1.209 194 Q HN 0.392 nan 8.270 nan 0.000 0.460 195 T N -2.317 112.215 114.554 -0.037 0.000 3.113 195 T HA -0.118 4.250 4.350 0.031 0.000 0.263 195 T C 1.461 176.112 174.700 -0.080 0.000 1.143 195 T CA 0.960 63.044 62.100 -0.027 0.000 1.090 195 T CB -0.031 68.829 68.868 -0.014 0.000 0.922 195 T HN 0.504 nan 8.240 nan 0.000 0.521 196 E N 0.070 120.138 120.200 -0.220 0.000 2.338 196 E HA -0.175 4.193 4.350 0.031 0.000 0.197 196 E C 0.794 177.230 176.600 -0.273 0.000 1.007 196 E CA 0.691 56.919 56.400 -0.288 0.000 0.849 196 E CB -0.567 28.877 29.700 -0.427 0.000 0.774 196 E HN 0.621 nan 8.360 nan 0.000 0.506 197 Y N 0.688 121.017 120.300 0.048 0.000 2.502 197 Y HA 0.207 4.774 4.550 0.028 0.000 0.295 197 Y C 1.443 177.380 175.900 0.061 0.000 1.193 197 Y CA 0.218 58.372 58.100 0.090 0.000 1.295 197 Y CB 0.134 38.684 38.460 0.149 0.000 1.059 197 Y HN 0.053 nan 8.280 nan 0.000 0.514 198 L N -0.669 120.622 121.223 0.113 0.000 2.693 198 L HA 0.185 4.543 4.340 0.031 0.000 0.235 198 L C 0.195 177.095 176.870 0.049 0.000 1.127 198 L CA 0.075 54.959 54.840 0.074 0.000 0.914 198 L CB 0.387 42.472 42.059 0.044 0.000 1.193 198 L HN -0.096 nan 8.230 nan 0.000 0.502 199 E N 0.653 120.877 120.200 0.040 0.000 2.146 199 E HA 0.029 4.397 4.350 0.031 0.000 0.282 199 E C 0.930 177.550 176.600 0.033 0.000 0.989 199 E CA -0.096 56.316 56.400 0.021 0.000 0.799 199 E CB 1.330 31.026 29.700 -0.008 0.000 1.088 199 E HN 0.118 nan 8.360 nan 0.000 0.397 200 E N 4.347 124.565 120.200 0.029 0.000 2.068 200 E HA -0.369 3.999 4.350 0.031 0.000 0.207 200 E C 1.551 178.166 176.600 0.025 0.000 1.032 200 E CA 2.334 58.752 56.400 0.030 0.000 0.839 200 E CB 0.109 29.825 29.700 0.026 0.000 0.758 200 E HN 0.605 nan 8.360 nan 0.000 0.457 201 R N -0.187 120.322 120.500 0.015 0.000 2.115 201 R HA -0.101 4.257 4.340 0.031 0.000 0.230 201 R C 2.424 178.733 176.300 0.015 0.000 1.111 201 R CA 1.419 57.525 56.100 0.010 0.000 0.976 201 R CB -0.410 29.892 30.300 0.002 0.000 0.870 201 R HN 0.019 nan 8.270 nan 0.000 0.445 202 R N 1.709 122.222 120.500 0.021 0.000 2.073 202 R HA 0.070 4.428 4.340 0.031 0.000 0.229 202 R C 2.069 178.417 176.300 0.080 0.000 1.120 202 R CA 1.357 57.481 56.100 0.039 0.000 0.967 202 R CB -0.402 29.905 30.300 0.012 0.000 0.862 202 R HN 0.341 nan 8.270 nan 0.000 0.436 203 I N 0.381 120.999 120.570 0.080 0.000 2.179 203 I HA -0.255 3.933 4.170 0.031 0.000 0.242 203 I C 2.298 178.433 176.117 0.030 0.000 1.088 203 I CA 1.396 62.739 61.300 0.071 0.000 1.357 203 I CB -0.356 37.681 38.000 0.062 0.000 1.051 203 I HN 0.164 nan 8.210 nan 0.000 0.409 204 K N 0.645 121.057 120.400 0.021 0.000 2.063 204 K HA -0.264 4.074 4.320 0.031 0.000 0.208 204 K C 2.142 178.738 176.600 -0.007 0.000 1.048 204 K CA 1.804 58.092 56.287 0.002 0.000 0.928 204 K CB -0.128 32.374 32.500 0.002 0.000 0.713 204 K HN 0.358 nan 8.250 nan 0.000 0.442 205 E N 0.883 121.087 120.200 0.006 0.000 2.047 205 E HA -0.183 4.186 4.350 0.031 0.000 0.191 205 E C 1.900 178.503 176.600 0.005 0.000 0.987 205 E CA 1.088 57.488 56.400 0.000 0.000 0.799 205 E CB -0.018 29.689 29.700 0.011 0.000 0.752 205 E HN 0.278 nan 8.360 nan 0.000 0.449 206 I N 0.801 121.395 120.570 0.040 0.000 2.315 206 I HA -0.204 3.984 4.170 0.031 0.000 0.248 206 I C 2.391 178.533 176.117 0.042 0.000 1.117 206 I CA 0.526 61.872 61.300 0.078 0.000 1.404 206 I CB -0.236 37.799 38.000 0.059 0.000 1.071 206 I HN 0.061 nan 8.210 nan 0.000 0.419 207 V N 1.343 121.249 119.914 -0.013 0.000 2.323 207 V HA -0.268 3.870 4.120 0.031 0.000 0.244 207 V C 2.611 178.659 176.094 -0.076 0.000 1.041 207 V CA 1.956 64.231 62.300 -0.043 0.000 1.025 207 V CB -0.704 31.090 31.823 -0.049 0.000 0.656 207 V HN 0.419 nan 8.190 nan 0.000 0.451 208 K N 0.679 121.028 120.400 -0.084 0.000 2.032 208 K HA -0.276 4.062 4.320 0.031 0.000 0.209 208 K C 2.299 178.804 176.600 -0.158 0.000 1.048 208 K CA 2.152 58.363 56.287 -0.127 0.000 0.927 208 K CB -0.222 32.221 32.500 -0.095 0.000 0.712 208 K HN 0.380 nan 8.250 nan 0.000 0.441 209 K N -0.862 119.448 120.400 -0.150 0.000 2.148 209 K HA -0.165 4.174 4.320 0.031 0.000 0.204 209 K C 1.209 177.595 176.600 -0.358 0.000 1.050 209 K CA 1.757 57.889 56.287 -0.259 0.000 0.942 209 K CB 0.036 32.350 32.500 -0.310 0.000 0.724 209 K HN 0.391 nan 8.250 nan 0.000 0.446 210 H N -2.242 116.779 119.070 -0.082 0.000 2.927 210 H HA 0.244 4.816 4.556 0.026 0.000 0.255 210 H C 0.373 175.652 175.328 -0.083 0.000 0.974 210 H CA 0.179 56.182 56.048 -0.074 0.000 1.199 210 H CB 1.228 30.938 29.762 -0.087 0.000 1.447 210 H HN -0.007 nan 8.280 nan 0.000 0.467 211 S N 0.209 115.905 115.700 -0.007 0.000 2.952 211 S HA 0.046 4.534 4.470 0.031 0.000 0.251 211 S C 1.293 175.812 174.600 -0.135 0.000 1.021 211 S CA -0.214 57.960 58.200 -0.043 0.000 1.067 211 S CB 0.677 63.855 63.200 -0.037 0.000 1.002 211 S HN 0.306 nan 8.310 nan 0.000 0.574 212 Q N 0.487 120.113 119.800 -0.289 0.000 2.112 212 Q HA -0.106 4.252 4.340 0.031 0.000 0.206 212 Q C -0.417 175.150 176.000 -0.721 0.000 0.987 212 Q CA 1.409 56.852 55.803 -0.600 0.000 0.858 212 Q CB -0.050 28.109 28.738 -0.966 0.000 0.905 212 Q HN 0.568 nan 8.270 nan 0.000 0.420 213 F N 0.443 120.393 119.950 0.000 0.000 2.550 213 F HA 0.334 4.873 4.527 0.018 0.000 0.312 213 F C -0.115 175.687 175.800 0.003 0.000 1.256 213 F CA -0.435 57.563 58.000 -0.004 0.000 1.182 213 F CB 0.415 39.410 39.000 -0.009 0.000 1.383 213 F HN -0.144 nan 8.300 nan 0.000 0.541 214 I N 0.839 121.459 120.570 0.083 0.000 2.359 214 I HA 0.241 4.430 4.170 0.031 0.000 0.294 214 I C 1.406 177.562 176.117 0.065 0.000 0.987 214 I CA -0.155 61.202 61.300 0.096 0.000 1.225 214 I CB 1.568 39.621 38.000 0.090 0.000 1.366 214 I HN 0.462 nan 8.210 nan 0.000 0.466 215 G N 6.213 115.011 108.800 -0.004 0.000 3.234 215 G HA2 -0.000 3.978 3.960 0.031 0.000 0.221 215 G HA3 -0.000 3.978 3.960 0.031 0.000 0.221 215 G C -0.182 174.357 174.900 -0.602 0.000 1.229 215 G CA 0.373 45.316 45.100 -0.262 0.000 0.909 215 G HN 0.507 nan 8.290 nan 0.000 0.510 216 Y N -0.882 119.440 120.300 0.036 0.000 2.534 216 Y HA 0.407 4.974 4.550 0.029 0.000 0.345 216 Y C -2.233 173.695 175.900 0.047 0.000 1.031 216 Y CA -2.689 55.438 58.100 0.045 0.000 1.022 216 Y CB 2.076 40.563 38.460 0.045 0.000 1.292 216 Y HN -0.141 nan 8.280 nan 0.000 0.459 217 P HA 0.253 nan 4.420 nan 0.000 0.271 217 P C -0.669 176.699 177.300 0.114 0.000 1.220 217 P CA 0.310 63.486 63.100 0.128 0.000 0.768 217 P CB 0.860 32.632 31.700 0.121 0.000 0.848 218 I N 2.759 123.366 120.570 0.061 0.000 2.330 218 I HA 0.197 4.385 4.170 0.031 0.000 0.289 218 I C 0.258 176.389 176.117 0.022 0.000 1.001 218 I CA -0.253 61.065 61.300 0.031 0.000 1.193 218 I CB 1.250 39.257 38.000 0.012 0.000 1.345 218 I HN 0.140 nan 8.210 nan 0.000 0.461 219 T N 7.162 121.731 114.554 0.025 0.000 2.749 219 T HA 0.364 4.732 4.350 0.031 0.000 0.287 219 T C -0.380 174.401 174.700 0.136 0.000 0.970 219 T CA -0.380 61.773 62.100 0.088 0.000 0.980 219 T CB 1.324 70.273 68.868 0.135 0.000 0.924 219 T HN 0.233 nan 8.240 nan 0.000 0.456 220 L N 5.322 126.623 121.223 0.130 0.000 2.255 220 L HA 0.540 4.898 4.340 0.031 0.000 0.289 220 L C -0.938 176.093 176.870 0.269 0.000 1.046 220 L CA -0.576 54.343 54.840 0.132 0.000 0.816 220 L CB -0.469 41.628 42.059 0.064 0.000 1.197 220 L HN 0.381 nan 8.230 nan 0.000 0.427 221 F N 4.408 124.343 119.950 -0.025 0.000 2.450 221 F HA 0.361 4.907 4.527 0.031 0.000 0.339 221 F C 0.653 176.446 175.800 -0.012 0.000 1.146 221 F CA -0.293 57.694 58.000 -0.021 0.000 1.267 221 F CB 1.025 40.014 39.000 -0.020 0.000 1.178 221 F HN 0.419 nan 8.300 nan 0.000 0.585 222 V N 0.210 120.210 119.914 0.142 0.000 2.732 222 V HA 0.543 4.682 4.120 0.031 0.000 0.310 222 V C -0.243 175.895 176.094 0.073 0.000 1.053 222 V CA -0.853 61.491 62.300 0.074 0.000 0.957 222 V CB 1.548 33.384 31.823 0.022 0.000 1.018 222 V HN 0.756 nan 8.190 nan 0.000 0.452 223 E N 2.176 122.409 120.200 0.056 0.000 2.319 223 E HA 0.610 4.979 4.350 0.031 0.000 0.268 223 E C -0.700 175.917 176.600 0.029 0.000 1.050 223 E CA -0.495 55.935 56.400 0.050 0.000 0.878 223 E CB 1.234 30.961 29.700 0.045 0.000 1.066 223 E HN 0.787 nan 8.360 nan 0.000 0.406 224 K N 0.000 120.417 120.400 0.029 0.000 2.780 224 K HA 0.000 4.338 4.320 0.031 0.000 0.191 224 K CA 0.000 56.297 56.287 0.017 0.000 0.838 224 K CB 0.000 32.507 32.500 0.011 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543