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 2xjj_1_B DATA FIRST_RESID 17 DATA SEQUENCE VETFAFQAEI AQLMSLIINT FYSNKEIFLR ELISNSSDAL DKIRYESLTD DATA SEQUENCE PSKLDSGKEL HINLIPNKQD RTLTIVDTGI GMTKADLINN LGTIAKSGTK DATA SEQUENCE AFMEALQAGA DISMIGQFGV GFYSAYLVAE KVTVITKHND DVQYAWESSA 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 0.000 176.045 176.094 -0.082 0.000 1.182 17 V CA 0.000 62.288 62.300 -0.020 0.000 1.235 17 V CB 0.000 31.807 31.823 -0.027 0.000 1.184 18 E N 2.083 122.227 120.200 -0.093 0.000 2.175 18 E HA 0.660 5.005 4.350 -0.008 0.000 0.278 18 E C -0.591 175.747 176.600 -0.436 0.000 0.969 18 E CA -0.551 55.675 56.400 -0.290 0.000 0.796 18 E CB 2.144 31.701 29.700 -0.237 0.000 1.104 18 E HN 0.630 nan 8.360 nan 0.000 0.395 19 T N 3.128 117.303 114.554 -0.631 0.000 2.797 19 T HA 0.492 4.837 4.350 -0.008 0.000 0.279 19 T C -0.850 173.293 174.700 -0.930 0.000 0.991 19 T CA -0.485 61.262 62.100 -0.589 0.000 0.979 19 T CB 0.295 68.950 68.868 -0.356 0.000 0.943 19 T HN 0.214 nan 8.240 nan 0.000 0.444 20 F N 1.193 120.710 119.950 -0.722 0.000 2.551 20 F HA 0.675 5.197 4.527 -0.007 0.000 0.316 20 F C 0.418 175.775 175.800 -0.738 0.000 1.089 20 F CA -1.254 56.264 58.000 -0.803 0.000 0.915 20 F CB 1.445 39.704 39.000 -1.235 0.000 1.186 20 F HN 0.609 nan 8.300 nan 0.000 0.456 21 A N 2.431 125.134 122.820 -0.196 0.000 2.354 21 A HA 0.599 4.914 4.320 -0.008 0.000 0.269 21 A C -0.793 176.803 177.584 0.019 0.000 1.109 21 A CA -0.340 51.649 52.037 -0.081 0.000 0.800 21 A CB 0.020 19.023 19.000 0.004 0.000 1.045 21 A HN 0.558 nan 8.150 nan 0.000 0.489 22 F N 1.082 121.167 119.950 0.224 0.000 2.506 22 F HA 0.119 4.642 4.527 -0.008 0.000 0.351 22 F C 1.425 177.319 175.800 0.156 0.000 1.136 22 F CA 0.687 58.858 58.000 0.286 0.000 1.298 22 F CB 0.631 39.757 39.000 0.210 0.000 1.145 22 F HN 0.609 nan 8.300 nan 0.000 0.593 23 Q N 2.356 122.362 119.800 0.344 0.000 2.333 23 Q HA 0.012 4.348 4.340 -0.008 0.000 0.299 23 Q C 1.028 177.119 176.000 0.152 0.000 1.067 23 Q CA 0.391 56.313 55.803 0.197 0.000 0.943 23 Q CB 1.151 29.989 28.738 0.167 0.000 1.233 23 Q HN 0.920 nan 8.270 nan 0.000 0.401 24 A N 5.096 127.976 122.820 0.099 0.000 1.896 24 A HA -0.286 4.030 4.320 -0.008 0.000 0.220 24 A C 1.753 179.356 177.584 0.032 0.000 1.206 24 A CA 2.330 54.406 52.037 0.064 0.000 0.647 24 A CB -0.443 18.585 19.000 0.046 0.000 0.828 24 A HN 0.926 nan 8.150 nan 0.000 0.455 25 E N -0.618 119.596 120.200 0.023 0.000 2.106 25 E HA -0.074 4.271 4.350 -0.008 0.000 0.192 25 E C 1.879 178.441 176.600 -0.062 0.000 0.984 25 E CA 1.020 57.416 56.400 -0.008 0.000 0.806 25 E CB -0.238 29.468 29.700 0.010 0.000 0.750 25 E HN 0.721 nan 8.360 nan 0.000 0.458 26 I N 0.956 121.479 120.570 -0.078 0.000 2.179 26 I HA -0.287 3.879 4.170 -0.008 0.000 0.242 26 I C 2.477 178.393 176.117 -0.336 0.000 1.088 26 I CA 0.974 62.118 61.300 -0.260 0.000 1.357 26 I CB -0.312 37.567 38.000 -0.201 0.000 1.051 26 I HN 0.115 nan 8.210 nan 0.000 0.409 27 A N 0.193 122.924 122.820 -0.149 0.000 1.908 27 A HA -0.280 4.035 4.320 -0.008 0.000 0.218 27 A C 2.244 179.741 177.584 -0.145 0.000 1.181 27 A CA 1.736 53.688 52.037 -0.143 0.000 0.627 27 A CB -0.637 18.388 19.000 0.042 0.000 0.818 27 A HN 0.488 nan 8.150 nan 0.000 0.445 28 Q N -1.250 118.493 119.800 -0.095 0.000 2.079 28 Q HA -0.121 4.214 4.340 -0.008 0.000 0.200 28 Q C 2.101 178.043 176.000 -0.096 0.000 0.974 28 Q CA 1.372 57.130 55.803 -0.075 0.000 0.840 28 Q CB -0.309 28.402 28.738 -0.046 0.000 0.898 28 Q HN 0.601 nan 8.270 nan 0.000 0.430 29 L N 0.297 121.443 121.223 -0.128 0.000 2.017 29 L HA -0.159 4.176 4.340 -0.008 0.000 0.208 29 L C 2.059 178.850 176.870 -0.131 0.000 1.073 29 L CA 1.740 56.514 54.840 -0.110 0.000 0.745 29 L CB -0.324 41.664 42.059 -0.118 0.000 0.894 29 L HN 0.233 nan 8.230 nan 0.000 0.432 30 M N -1.307 118.140 119.600 -0.255 0.000 2.108 30 M HA -0.231 4.244 4.480 -0.008 0.000 0.261 30 M C 2.520 178.726 176.300 -0.156 0.000 1.066 30 M CA 2.076 57.213 55.300 -0.272 0.000 1.107 30 M CB -0.572 31.722 32.600 -0.510 0.000 1.356 30 M HN 0.479 nan 8.290 nan 0.000 0.406 31 S N 0.644 116.267 115.700 -0.128 0.000 2.382 31 S HA -0.105 4.360 4.470 -0.008 0.000 0.228 31 S C 1.836 176.424 174.600 -0.021 0.000 1.027 31 S CA 1.003 59.164 58.200 -0.065 0.000 0.991 31 S CB -0.228 62.940 63.200 -0.054 0.000 0.823 31 S HN 0.425 nan 8.310 nan 0.000 0.469 32 L N 0.681 121.895 121.223 -0.016 0.000 2.017 32 L HA -0.070 4.265 4.340 -0.008 0.000 0.208 32 L C 2.371 179.309 176.870 0.114 0.000 1.073 32 L CA 1.505 56.362 54.840 0.028 0.000 0.745 32 L CB -0.420 41.641 42.059 0.004 0.000 0.894 32 L HN 0.411 nan 8.230 nan 0.000 0.432 33 I N -0.390 120.244 120.570 0.105 0.000 2.226 33 I HA -0.332 3.834 4.170 -0.008 0.000 0.245 33 I C 2.325 178.545 176.117 0.171 0.000 1.100 33 I CA 1.459 62.862 61.300 0.172 0.000 1.374 33 I CB -0.086 37.975 38.000 0.102 0.000 1.057 33 I HN 0.213 nan 8.210 nan 0.000 0.413 34 I N 0.530 121.160 120.570 0.099 0.000 2.333 34 I HA -0.213 3.953 4.170 -0.008 0.000 0.246 34 I C 1.703 177.865 176.117 0.074 0.000 1.106 34 I CA 1.142 62.495 61.300 0.089 0.000 1.411 34 I CB -0.277 37.756 38.000 0.055 0.000 1.082 34 I HN 0.264 nan 8.210 nan 0.000 0.420 35 N N -0.096 118.637 118.700 0.054 0.000 2.336 35 N HA 0.070 4.805 4.740 -0.008 0.000 0.189 35 N C -0.046 175.474 175.510 0.017 0.000 1.113 35 N CA 0.405 53.475 53.050 0.034 0.000 0.858 35 N CB 0.528 39.025 38.487 0.016 0.000 0.970 35 N HN 0.216 nan 8.380 nan 0.000 0.471 36 T N 0.714 115.271 114.554 0.006 0.000 2.823 36 T HA 0.284 4.630 4.350 -0.008 0.000 0.279 36 T C -0.532 174.028 174.700 -0.233 0.000 0.998 36 T CA -0.582 61.437 62.100 -0.134 0.000 0.994 36 T CB 1.563 70.301 68.868 -0.217 0.000 0.960 36 T HN -0.034 nan 8.240 nan 0.000 0.448 37 F N 3.608 123.343 119.950 -0.360 0.000 2.456 37 F HA 0.504 5.026 4.527 -0.007 0.000 0.358 37 F C -1.147 174.329 175.800 -0.541 0.000 1.095 37 F CA -0.536 57.292 58.000 -0.286 0.000 1.216 37 F CB 0.279 39.189 39.000 -0.151 0.000 1.125 37 F HN 0.505 nan 8.300 nan 0.000 0.549 38 Y N 3.903 123.673 120.300 -0.885 0.000 2.421 38 Y HA 0.241 4.787 4.550 -0.007 0.000 0.339 38 Y C 0.923 176.275 175.900 -0.913 0.000 0.996 38 Y CA -0.753 56.983 58.100 -0.606 0.000 1.046 38 Y CB 2.065 40.372 38.460 -0.255 0.000 1.226 38 Y HN 0.550 nan 8.280 nan 0.000 0.445 39 S N 0.896 116.395 115.700 -0.334 0.000 2.357 39 S HA -0.174 4.291 4.470 -0.008 0.000 0.221 39 S C 0.985 175.586 174.600 0.001 0.000 1.031 39 S CA 0.852 58.995 58.200 -0.095 0.000 0.982 39 S CB -0.217 63.070 63.200 0.144 0.000 0.853 39 S HN 0.739 nan 8.310 nan 0.000 0.458 40 N N 1.387 120.110 118.700 0.039 0.000 3.243 40 N HA 0.086 4.822 4.740 -0.008 0.000 0.310 40 N C 0.684 176.220 175.510 0.042 0.000 1.313 40 N CA -0.127 52.962 53.050 0.065 0.000 1.204 40 N CB 0.008 38.533 38.487 0.063 0.000 1.483 40 N HN 0.285 nan 8.380 nan 0.000 0.553 41 K N 0.378 120.820 120.400 0.071 0.000 2.288 41 K HA -0.150 4.165 4.320 -0.008 0.000 0.201 41 K C 1.668 178.345 176.600 0.128 0.000 1.048 41 K CA 0.831 57.165 56.287 0.077 0.000 0.956 41 K CB 0.134 32.688 32.500 0.091 0.000 0.746 41 K HN 0.570 nan 8.250 nan 0.000 0.461 42 E N 1.724 122.011 120.200 0.146 0.000 2.267 42 E HA -0.215 4.130 4.350 -0.008 0.000 0.197 42 E C 1.753 178.195 176.600 -0.264 0.000 0.998 42 E CA 1.265 57.699 56.400 0.058 0.000 0.830 42 E CB -0.700 29.136 29.700 0.226 0.000 0.751 42 E HN 0.437 nan 8.360 nan 0.000 0.491 43 I N 0.186 120.598 120.570 -0.262 0.000 2.850 43 I HA -0.129 4.037 4.170 -0.008 0.000 0.266 43 I C 2.204 178.123 176.117 -0.330 0.000 1.257 43 I CA 0.718 61.772 61.300 -0.410 0.000 1.465 43 I CB -1.047 36.749 38.000 -0.340 0.000 1.091 43 I HN 0.168 nan 8.210 nan 0.000 0.467 44 F N 0.748 120.547 119.950 -0.251 0.000 2.120 44 F HA -0.170 4.353 4.527 -0.007 0.000 0.300 44 F C 1.970 177.649 175.800 -0.201 0.000 1.095 44 F CA 1.479 59.337 58.000 -0.236 0.000 1.249 44 F CB -1.309 37.522 39.000 -0.282 0.000 0.995 44 F HN 0.184 nan 8.300 nan 0.000 0.480 45 L N 1.083 121.402 121.223 -1.506 0.000 2.046 45 L HA -0.082 4.253 4.340 -0.008 0.000 0.208 45 L C 2.804 179.414 176.870 -0.434 0.000 1.077 45 L CA 1.781 56.013 54.840 -1.013 0.000 0.747 45 L CB -0.982 40.461 42.059 -1.028 0.000 0.896 45 L HN 0.312 nan 8.230 nan 0.000 0.432 46 R N -0.672 119.607 120.500 -0.368 0.000 2.083 46 R HA -0.181 4.155 4.340 -0.008 0.000 0.237 46 R C 2.064 178.276 176.300 -0.147 0.000 1.137 46 R CA 1.679 57.661 56.100 -0.198 0.000 0.951 46 R CB -0.176 30.002 30.300 -0.203 0.000 0.851 46 R HN 0.409 nan 8.270 nan 0.000 0.434 47 E N 0.800 120.902 120.200 -0.164 0.000 2.051 47 E HA -0.190 4.155 4.350 -0.008 0.000 0.192 47 E C 2.166 178.728 176.600 -0.063 0.000 0.991 47 E CA 1.181 57.523 56.400 -0.097 0.000 0.799 47 E CB -0.290 29.355 29.700 -0.091 0.000 0.748 47 E HN 0.425 nan 8.360 nan 0.000 0.449 48 L N 0.402 121.587 121.223 -0.064 0.000 2.056 48 L HA -0.131 4.205 4.340 -0.008 0.000 0.207 48 L C 2.601 179.447 176.870 -0.040 0.000 1.078 48 L CA 0.833 55.659 54.840 -0.023 0.000 0.749 48 L CB -0.426 41.639 42.059 0.009 0.000 0.901 48 L HN 0.070 nan 8.230 nan 0.000 0.433 49 I N -0.788 119.746 120.570 -0.060 0.000 2.226 49 I HA -0.307 3.859 4.170 -0.008 0.000 0.245 49 I C 2.866 178.971 176.117 -0.021 0.000 1.100 49 I CA 1.367 62.644 61.300 -0.037 0.000 1.374 49 I CB -0.291 37.685 38.000 -0.040 0.000 1.057 49 I HN 0.232 nan 8.210 nan 0.000 0.413 50 S N 0.970 116.655 115.700 -0.024 0.000 2.383 50 S HA -0.204 4.262 4.470 -0.008 0.000 0.229 50 S C 1.880 176.470 174.600 -0.017 0.000 1.030 50 S CA 1.646 59.843 58.200 -0.006 0.000 1.002 50 S CB -0.354 62.839 63.200 -0.010 0.000 0.829 50 S HN 0.424 nan 8.310 nan 0.000 0.467 51 N N 0.850 119.528 118.700 -0.037 0.000 2.120 51 N HA -0.036 4.699 4.740 -0.008 0.000 0.188 51 N C 1.957 177.422 175.510 -0.075 0.000 1.024 51 N CA 1.449 54.463 53.050 -0.060 0.000 0.852 51 N CB -0.541 37.897 38.487 -0.082 0.000 1.003 51 N HN 0.385 nan 8.380 nan 0.000 0.424 52 S N 0.536 116.192 115.700 -0.074 0.000 2.359 52 S HA -0.130 4.335 4.470 -0.008 0.000 0.224 52 S C 2.121 176.635 174.600 -0.144 0.000 1.035 52 S CA 1.195 59.333 58.200 -0.103 0.000 1.018 52 S CB -0.347 62.806 63.200 -0.078 0.000 0.876 52 S HN 0.382 nan 8.310 nan 0.000 0.448 53 S N 1.296 116.952 115.700 -0.074 0.000 2.382 53 S HA -0.161 4.305 4.470 -0.008 0.000 0.228 53 S C 1.443 176.036 174.600 -0.012 0.000 1.027 53 S CA 1.388 59.576 58.200 -0.021 0.000 0.991 53 S CB -0.532 62.757 63.200 0.148 0.000 0.823 53 S HN 0.388 nan 8.310 nan 0.000 0.469 54 D N 1.485 121.880 120.400 -0.009 0.000 2.117 54 D HA 0.017 4.652 4.640 -0.008 0.000 0.197 54 D C 2.224 178.504 176.300 -0.033 0.000 0.987 54 D CA 1.312 55.316 54.000 0.005 0.000 0.829 54 D CB -0.677 40.122 40.800 -0.002 0.000 0.961 54 D HN 0.511 nan 8.370 nan 0.000 0.460 55 A N 0.508 123.277 122.820 -0.085 0.000 1.930 55 A HA -0.088 4.228 4.320 -0.008 0.000 0.217 55 A C 2.361 179.851 177.584 -0.158 0.000 1.175 55 A CA 0.783 52.757 52.037 -0.104 0.000 0.627 55 A CB -0.697 18.232 19.000 -0.118 0.000 0.815 55 A HN 0.181 nan 8.150 nan 0.000 0.443 56 L N -0.535 120.521 121.223 -0.279 0.000 2.056 56 L HA -0.185 4.150 4.340 -0.008 0.000 0.207 56 L C 2.118 178.830 176.870 -0.263 0.000 1.078 56 L CA 1.418 55.980 54.840 -0.463 0.000 0.749 56 L CB -0.559 40.809 42.059 -1.152 0.000 0.901 56 L HN 0.262 nan 8.230 nan 0.000 0.433 57 D N 0.000 120.343 120.400 -0.095 0.000 2.123 57 D HA -0.218 4.417 4.640 -0.008 0.000 0.196 57 D C 2.132 178.428 176.300 -0.008 0.000 0.992 57 D CA 1.205 55.201 54.000 -0.006 0.000 0.833 57 D CB -0.005 40.882 40.800 0.145 0.000 0.954 57 D HN 0.169 nan 8.370 nan 0.000 0.455 58 K N -0.049 120.370 120.400 0.032 0.000 2.026 58 K HA -0.135 4.180 4.320 -0.008 0.000 0.208 58 K C 2.059 178.674 176.600 0.024 0.000 1.048 58 K CA 0.749 57.079 56.287 0.071 0.000 0.929 58 K CB -0.221 32.303 32.500 0.040 0.000 0.713 58 K HN -0.009 nan 8.250 nan 0.000 0.439 59 I N 1.215 121.752 120.570 -0.054 0.000 2.315 59 I HA -0.181 3.984 4.170 -0.008 0.000 0.248 59 I C 2.293 178.366 176.117 -0.072 0.000 1.117 59 I CA 1.213 62.467 61.300 -0.077 0.000 1.404 59 I CB -0.265 37.658 38.000 -0.129 0.000 1.071 59 I HN 0.137 nan 8.210 nan 0.000 0.419 60 R N -0.794 119.636 120.500 -0.116 0.000 2.083 60 R HA -0.238 4.097 4.340 -0.008 0.000 0.237 60 R C 2.343 178.556 176.300 -0.145 0.000 1.137 60 R CA 2.022 58.029 56.100 -0.154 0.000 0.951 60 R CB -0.518 29.656 30.300 -0.210 0.000 0.851 60 R HN 0.323 nan 8.270 nan 0.000 0.434 61 Y N 0.941 121.253 120.300 0.021 0.000 2.242 61 Y HA -0.117 4.428 4.550 -0.008 0.000 0.291 61 Y C 2.195 178.097 175.900 0.003 0.000 1.137 61 Y CA 1.412 59.520 58.100 0.013 0.000 1.181 61 Y CB -0.287 38.181 38.460 0.013 0.000 0.989 61 Y HN 0.226 nan 8.280 nan 0.000 0.527 62 E N -0.376 119.901 120.200 0.128 0.000 2.110 62 E HA -0.180 4.166 4.350 -0.008 0.000 0.193 62 E C 2.290 178.913 176.600 0.039 0.000 0.988 62 E CA 1.483 57.924 56.400 0.069 0.000 0.804 62 E CB -0.257 29.464 29.700 0.036 0.000 0.745 62 E HN 0.485 nan 8.360 nan 0.000 0.458 63 S N 0.885 116.595 115.700 0.017 0.000 2.447 63 S HA -0.070 4.396 4.470 -0.008 0.000 0.233 63 S C 2.029 176.638 174.600 0.014 0.000 1.006 63 S CA 0.408 58.609 58.200 0.001 0.000 0.957 63 S CB -0.372 62.814 63.200 -0.022 0.000 0.773 63 S HN 0.177 nan 8.310 nan 0.000 0.507 64 L N 1.648 122.894 121.223 0.037 0.000 2.079 64 L HA -0.071 4.264 4.340 -0.008 0.000 0.210 64 L C 2.830 179.721 176.870 0.034 0.000 1.081 64 L CA 1.710 56.577 54.840 0.045 0.000 0.752 64 L CB -0.946 41.165 42.059 0.086 0.000 0.896 64 L HN 0.668 nan 8.230 nan 0.000 0.433 65 T N -6.097 108.477 114.554 0.034 0.000 3.044 65 T HA 0.079 4.424 4.350 -0.008 0.000 0.260 65 T C 0.225 174.935 174.700 0.017 0.000 1.019 65 T CA -0.288 61.827 62.100 0.025 0.000 0.921 65 T CB 0.326 69.210 68.868 0.026 0.000 1.053 65 T HN 0.013 nan 8.240 nan 0.000 0.533 66 D N 1.914 122.322 120.400 0.014 0.000 2.364 66 D HA 0.307 4.943 4.640 -0.008 0.000 0.251 66 D C -2.030 174.270 176.300 0.001 0.000 1.282 66 D CA -2.187 51.818 54.000 0.008 0.000 0.927 66 D CB 2.045 42.850 40.800 0.008 0.000 1.267 66 D HN -0.064 nan 8.370 nan 0.000 0.531 67 P HA -0.147 nan 4.420 nan 0.000 0.222 67 P C 1.260 178.553 177.300 -0.011 0.000 1.147 67 P CA 0.695 63.791 63.100 -0.006 0.000 0.790 67 P CB 0.177 31.875 31.700 -0.004 0.000 0.780 68 S N -0.472 115.222 115.700 -0.009 0.000 2.474 68 S HA -0.086 4.379 4.470 -0.008 0.000 0.235 68 S C 1.861 176.449 174.600 -0.021 0.000 0.997 68 S CA 0.567 58.760 58.200 -0.012 0.000 0.949 68 S CB -0.758 62.438 63.200 -0.006 0.000 0.766 68 S HN 0.035 nan 8.310 nan 0.000 0.517 69 K N 1.271 121.656 120.400 -0.025 0.000 2.147 69 K HA 0.092 4.407 4.320 -0.008 0.000 0.205 69 K C 1.492 178.057 176.600 -0.058 0.000 1.049 69 K CA 0.897 57.159 56.287 -0.043 0.000 0.936 69 K CB -0.477 32.001 32.500 -0.038 0.000 0.722 69 K HN 0.509 nan 8.250 nan 0.000 0.446 70 L N 1.045 122.240 121.223 -0.047 0.000 2.653 70 L HA 0.035 4.370 4.340 -0.008 0.000 0.232 70 L C 0.899 177.743 176.870 -0.043 0.000 1.169 70 L CA -0.211 54.597 54.840 -0.052 0.000 0.951 70 L CB -0.076 41.956 42.059 -0.046 0.000 1.181 70 L HN -0.081 nan 8.230 nan 0.000 0.460 71 D N 0.108 120.486 120.400 -0.037 0.000 2.221 71 D HA -0.131 4.504 4.640 -0.008 0.000 0.204 71 D C 1.821 178.101 176.300 -0.033 0.000 0.982 71 D CA 1.171 55.154 54.000 -0.029 0.000 0.857 71 D CB 0.217 41.003 40.800 -0.022 0.000 0.934 71 D HN 0.139 nan 8.370 nan 0.000 0.475 72 S N -0.744 114.929 115.700 -0.045 0.000 2.634 72 S HA 0.405 4.870 4.470 -0.008 0.000 0.221 72 S C 0.690 175.257 174.600 -0.055 0.000 0.952 72 S CA 0.271 58.442 58.200 -0.048 0.000 0.930 72 S CB 0.743 63.909 63.200 -0.056 0.000 0.780 72 S HN 0.395 nan 8.310 nan 0.000 0.498 73 G N 0.875 109.642 108.800 -0.055 0.000 2.380 73 G HA2 0.027 3.982 3.960 -0.008 0.000 0.250 73 G HA3 0.027 3.982 3.960 -0.008 0.000 0.250 73 G C -0.179 174.678 174.900 -0.071 0.000 1.578 73 G CA -0.845 44.219 45.100 -0.061 0.000 0.974 73 G HN 0.120 nan 8.290 nan 0.000 0.680 74 K N 0.197 120.567 120.400 -0.050 0.000 2.186 74 K HA 0.068 4.384 4.320 -0.008 0.000 0.202 74 K C 1.111 177.678 176.600 -0.056 0.000 1.052 74 K CA 0.479 56.739 56.287 -0.045 0.000 0.965 74 K CB 0.340 32.827 32.500 -0.021 0.000 0.746 74 K HN 0.567 nan 8.250 nan 0.000 0.457 75 E N 1.524 121.686 120.200 -0.062 0.000 2.324 75 E HA 0.052 4.398 4.350 -0.008 0.000 0.271 75 E C -0.986 175.470 176.600 -0.239 0.000 1.028 75 E CA -0.048 56.310 56.400 -0.070 0.000 0.890 75 E CB 0.461 30.198 29.700 0.062 0.000 1.004 75 E HN 0.097 nan 8.360 nan 0.000 0.431 76 L N 7.375 128.523 121.223 -0.126 0.000 2.301 76 L HA 0.423 4.759 4.340 -0.008 0.000 0.278 76 L C -0.005 176.848 176.870 -0.027 0.000 1.022 76 L CA -0.514 54.235 54.840 -0.153 0.000 0.854 76 L CB 0.302 42.358 42.059 -0.005 0.000 1.226 76 L HN 0.606 nan 8.230 nan 0.000 0.429 77 H N 2.413 121.470 119.070 -0.022 0.000 2.933 77 H HA 0.653 5.204 4.556 -0.008 0.000 0.310 77 H C -1.447 173.870 175.328 -0.019 0.000 1.351 77 H CA -1.084 54.980 56.048 0.027 0.000 1.137 77 H CB 2.194 31.993 29.762 0.061 0.000 1.853 77 H HN 0.278 nan 8.280 nan 0.000 0.539 78 I N 1.081 121.817 120.570 0.276 0.000 2.545 78 I HA 0.276 4.442 4.170 -0.008 0.000 0.292 78 I C -0.852 175.361 176.117 0.160 0.000 1.040 78 I CA -0.515 60.886 61.300 0.168 0.000 1.068 78 I CB 2.116 40.166 38.000 0.083 0.000 1.251 78 I HN 0.504 nan 8.210 nan 0.000 0.424 79 N N 6.361 125.156 118.700 0.158 0.000 2.258 79 N HA 0.639 5.375 4.740 -0.008 0.000 0.299 79 N C -1.475 174.136 175.510 0.168 0.000 1.047 79 N CA -0.777 52.399 53.050 0.210 0.000 0.814 79 N CB 2.360 40.975 38.487 0.213 0.000 1.413 79 N HN 0.310 nan 8.380 nan 0.000 0.478 80 L N 3.090 124.424 121.223 0.187 0.000 2.305 80 L HA 0.587 4.922 4.340 -0.008 0.000 0.284 80 L C -0.712 176.268 176.870 0.183 0.000 1.013 80 L CA -0.635 54.284 54.840 0.133 0.000 0.819 80 L CB 1.188 43.294 42.059 0.077 0.000 1.227 80 L HN 0.453 nan 8.230 nan 0.000 0.417 81 I N 4.879 125.531 120.570 0.136 0.000 2.495 81 I HA 0.312 4.478 4.170 -0.008 0.000 0.277 81 I C -2.341 173.827 176.117 0.085 0.000 1.045 81 I CA -1.756 59.621 61.300 0.128 0.000 1.135 81 I CB 1.604 39.651 38.000 0.078 0.000 1.241 81 I HN 0.326 nan 8.210 nan 0.000 0.469 82 P HA 0.178 nan 4.420 nan 0.000 0.282 82 P C -0.868 176.466 177.300 0.056 0.000 1.249 82 P CA -0.430 62.713 63.100 0.072 0.000 0.806 82 P CB 1.141 32.887 31.700 0.076 0.000 0.984 83 N N 2.182 120.907 118.700 0.042 0.000 2.640 83 N HA 0.095 4.830 4.740 -0.008 0.000 0.262 83 N C 0.569 176.099 175.510 0.034 0.000 1.174 83 N CA -0.289 52.782 53.050 0.035 0.000 0.791 83 N CB 0.855 39.358 38.487 0.026 0.000 1.279 83 N HN 0.156 nan 8.380 nan 0.000 0.535 84 K N 1.050 121.471 120.400 0.035 0.000 2.103 84 K HA -0.167 4.148 4.320 -0.008 0.000 0.207 84 K C 1.524 178.143 176.600 0.031 0.000 1.048 84 K CA 1.320 57.626 56.287 0.032 0.000 0.930 84 K CB 0.280 32.797 32.500 0.028 0.000 0.716 84 K HN 0.538 nan 8.250 nan 0.000 0.444 85 Q N 0.681 120.499 119.800 0.031 0.000 2.084 85 Q HA -0.174 4.161 4.340 -0.008 0.000 0.202 85 Q C 0.825 176.848 176.000 0.038 0.000 0.978 85 Q CA 1.660 57.481 55.803 0.031 0.000 0.844 85 Q CB 0.233 28.988 28.738 0.029 0.000 0.898 85 Q HN 0.254 nan 8.270 nan 0.000 0.426 86 D N -0.566 119.859 120.400 0.042 0.000 2.350 86 D HA 0.019 4.655 4.640 -0.008 0.000 0.213 86 D C -0.034 176.304 176.300 0.063 0.000 1.031 86 D CA 0.136 54.170 54.000 0.056 0.000 0.861 86 D CB 0.106 40.938 40.800 0.053 0.000 0.926 86 D HN 0.140 nan 8.370 nan 0.000 0.520 87 R N 0.712 121.241 120.500 0.047 0.000 3.422 87 R HA -0.154 4.182 4.340 -0.008 0.000 0.267 87 R C -0.863 175.454 176.300 0.027 0.000 1.074 87 R CA 0.927 57.054 56.100 0.045 0.000 0.718 87 R CB -2.187 28.146 30.300 0.056 0.000 1.157 87 R HN 0.346 nan 8.270 nan 0.000 0.440 88 T N -1.968 112.586 114.554 0.001 0.000 2.887 88 T HA 0.638 4.983 4.350 -0.008 0.000 0.288 88 T C -0.442 174.242 174.700 -0.026 0.000 1.021 88 T CA -1.107 60.954 62.100 -0.065 0.000 1.000 88 T CB 2.308 71.093 68.868 -0.138 0.000 1.034 88 T HN 0.151 nan 8.240 nan 0.000 0.467 89 L N 2.163 123.365 121.223 -0.035 0.000 2.349 89 L HA 0.673 5.009 4.340 -0.008 0.000 0.278 89 L C -0.546 176.328 176.870 0.006 0.000 0.996 89 L CA -0.057 54.800 54.840 0.028 0.000 0.825 89 L CB 1.852 43.971 42.059 0.100 0.000 1.243 89 L HN 0.932 nan 8.230 nan 0.000 0.412 90 T N 6.242 120.809 114.554 0.021 0.000 2.794 90 T HA 0.660 5.005 4.350 -0.008 0.000 0.280 90 T C -0.467 174.259 174.700 0.043 0.000 0.987 90 T CA -0.030 62.079 62.100 0.015 0.000 0.993 90 T CB 0.914 69.782 68.868 0.000 0.000 0.939 90 T HN 0.361 nan 8.240 nan 0.000 0.449 91 I N 3.414 124.007 120.570 0.038 0.000 2.382 91 I HA 0.425 4.590 4.170 -0.008 0.000 0.286 91 I C -0.468 175.665 176.117 0.027 0.000 1.002 91 I CA -0.608 60.716 61.300 0.041 0.000 1.135 91 I CB 1.626 39.647 38.000 0.036 0.000 1.288 91 I HN 0.304 nan 8.210 nan 0.000 0.448 92 V N 5.289 125.226 119.914 0.037 0.000 2.495 92 V HA 0.642 4.757 4.120 -0.008 0.000 0.298 92 V C -0.658 175.462 176.094 0.043 0.000 1.031 92 V CA -0.563 61.754 62.300 0.028 0.000 0.871 92 V CB 1.854 33.691 31.823 0.023 0.000 0.988 92 V HN 0.870 nan 8.190 nan 0.000 0.432 93 D N 1.243 121.643 120.400 0.000 0.000 2.531 93 D HA 0.536 5.171 4.640 -0.008 0.000 0.244 93 D C 0.172 176.418 176.300 -0.090 0.000 1.090 93 D CA -0.346 53.635 54.000 -0.032 0.000 0.989 93 D CB 1.984 42.731 40.800 -0.089 0.000 1.433 93 D HN 0.508 nan 8.370 nan 0.000 0.492 94 T N -2.345 112.098 114.554 -0.186 0.000 3.275 94 T HA 0.527 4.873 4.350 -0.008 0.000 0.265 94 T C 0.898 175.461 174.700 -0.228 0.000 0.978 94 T CA -0.454 61.507 62.100 -0.230 0.000 0.923 94 T CB -0.337 68.306 68.868 -0.376 0.000 1.126 94 T HN 0.548 nan 8.240 nan 0.000 0.538 95 G N 0.909 109.584 108.800 -0.208 0.000 2.525 95 G HA2 0.428 4.384 3.960 -0.008 0.000 0.276 95 G HA3 0.428 4.384 3.960 -0.008 0.000 0.276 95 G C 0.846 175.645 174.900 -0.168 0.000 1.388 95 G CA -0.677 44.298 45.100 -0.208 0.000 1.050 95 G HN 0.408 nan 8.290 nan 0.000 0.520 96 I N -0.229 120.251 120.570 -0.150 0.000 2.493 96 I HA 0.133 4.298 4.170 -0.008 0.000 0.254 96 I C 1.500 177.525 176.117 -0.152 0.000 1.160 96 I CA 1.588 62.786 61.300 -0.171 0.000 1.445 96 I CB -0.488 37.445 38.000 -0.111 0.000 1.086 96 I HN 0.971 nan 8.210 nan 0.000 0.433 97 G N 0.749 109.516 108.800 -0.055 0.000 2.782 97 G HA2 -0.271 3.684 3.960 -0.008 0.000 0.228 97 G HA3 -0.271 3.684 3.960 -0.008 0.000 0.228 97 G C -0.438 174.552 174.900 0.150 0.000 1.372 97 G CA -0.187 44.927 45.100 0.024 0.000 0.862 97 G HN 0.226 nan 8.290 nan 0.000 0.547 98 M N 1.060 120.743 119.600 0.138 0.000 2.395 98 M HA 0.477 4.952 4.480 -0.008 0.000 0.307 98 M C 0.885 177.225 176.300 0.067 0.000 1.091 98 M CA -0.326 55.017 55.300 0.072 0.000 0.919 98 M CB 2.465 35.039 32.600 -0.044 0.000 1.662 98 M HN 1.087 nan 8.290 nan 0.000 0.440 99 T N -1.597 112.883 114.554 -0.123 0.000 2.754 99 T HA 0.230 4.576 4.350 -0.008 0.000 0.286 99 T C 1.008 175.609 174.700 -0.164 0.000 0.997 99 T CA -0.484 61.546 62.100 -0.117 0.000 0.982 99 T CB 1.101 69.804 68.868 -0.274 0.000 1.027 99 T HN 0.812 nan 8.240 nan 0.000 0.529 100 K N 0.127 120.342 120.400 -0.308 0.000 2.063 100 K HA -0.121 4.195 4.320 -0.008 0.000 0.208 100 K C 2.453 178.850 176.600 -0.338 0.000 1.048 100 K CA 1.365 57.243 56.287 -0.682 0.000 0.928 100 K CB -0.871 31.175 32.500 -0.755 0.000 0.713 100 K HN 0.725 nan 8.250 nan 0.000 0.442 101 A N 1.445 124.135 122.820 -0.216 0.000 1.930 101 A HA -0.165 4.150 4.320 -0.008 0.000 0.217 101 A C 1.605 179.097 177.584 -0.153 0.000 1.175 101 A CA 1.831 53.772 52.037 -0.160 0.000 0.627 101 A CB -0.423 18.508 19.000 -0.114 0.000 0.815 101 A HN 0.372 nan 8.150 nan 0.000 0.443 102 D N 0.018 120.322 120.400 -0.159 0.000 2.117 102 D HA -0.134 4.502 4.640 -0.008 0.000 0.197 102 D C 1.939 178.140 176.300 -0.165 0.000 0.987 102 D CA 0.838 54.752 54.000 -0.143 0.000 0.829 102 D CB -0.370 40.350 40.800 -0.133 0.000 0.961 102 D HN 0.406 nan 8.370 nan 0.000 0.460 103 L N 0.395 121.510 121.223 -0.179 0.000 1.994 103 L HA -0.153 4.182 4.340 -0.008 0.000 0.208 103 L C 2.447 179.223 176.870 -0.157 0.000 1.071 103 L CA 1.023 55.747 54.840 -0.193 0.000 0.745 103 L CB -0.198 41.784 42.059 -0.128 0.000 0.892 103 L HN 0.006 nan 8.230 nan 0.000 0.431 104 I N -0.220 120.269 120.570 -0.135 0.000 2.252 104 I HA -0.294 3.871 4.170 -0.008 0.000 0.245 104 I C 2.178 178.238 176.117 -0.096 0.000 1.102 104 I CA 0.986 62.201 61.300 -0.142 0.000 1.385 104 I CB -0.391 37.365 38.000 -0.406 0.000 1.064 104 I HN 0.345 nan 8.210 nan 0.000 0.414 105 N N 0.989 119.624 118.700 -0.109 0.000 2.109 105 N HA -0.112 4.623 4.740 -0.008 0.000 0.188 105 N C 1.456 176.938 175.510 -0.047 0.000 1.034 105 N CA 1.253 54.266 53.050 -0.062 0.000 0.846 105 N CB -0.505 37.944 38.487 -0.065 0.000 1.010 105 N HN 0.348 nan 8.380 nan 0.000 0.425 106 N N 0.433 119.070 118.700 -0.104 0.000 2.463 106 N HA 0.055 4.790 4.740 -0.008 0.000 0.181 106 N C 0.443 175.848 175.510 -0.175 0.000 1.078 106 N CA 0.200 53.178 53.050 -0.121 0.000 0.902 106 N CB 0.490 38.887 38.487 -0.151 0.000 0.970 106 N HN 0.234 nan 8.380 nan 0.000 0.451 107 L N -0.032 121.040 121.223 -0.252 0.000 3.108 107 L HA 0.357 4.693 4.340 -0.008 0.000 0.251 107 L C 0.835 177.679 176.870 -0.043 0.000 1.315 107 L CA -0.229 54.388 54.840 -0.372 0.000 1.048 107 L CB 0.176 41.611 42.059 -1.040 0.000 1.432 107 L HN 0.206 nan 8.230 nan 0.000 0.543 108 G N -0.430 108.511 108.800 0.235 0.000 3.006 108 G HA2 -0.279 3.677 3.960 -0.008 0.000 0.195 108 G HA3 -0.279 3.677 3.960 -0.008 0.000 0.195 108 G C 1.007 176.196 174.900 0.481 0.000 1.034 108 G CA 0.370 45.800 45.100 0.551 0.000 0.807 108 G HN 0.315 nan 8.290 nan 0.000 0.469 109 T N -0.617 114.138 114.554 0.335 0.000 2.978 109 T HA 0.376 4.722 4.350 -0.008 0.000 0.262 109 T C 1.114 175.909 174.700 0.158 0.000 1.063 109 T CA 0.851 63.094 62.100 0.237 0.000 1.140 109 T CB 0.200 69.143 68.868 0.125 0.000 0.886 109 T HN 0.222 nan 8.240 nan 0.000 0.470 110 I N 2.619 123.263 120.570 0.124 0.000 2.365 110 I HA 0.569 4.735 4.170 -0.008 0.000 0.291 110 I C 0.939 177.118 176.117 0.103 0.000 1.004 110 I CA -1.838 59.516 61.300 0.089 0.000 1.311 110 I CB 0.264 38.295 38.000 0.051 0.000 1.401 110 I HN 0.310 nan 8.210 nan 0.000 0.491 111 A N 7.594 130.466 122.820 0.086 0.000 2.531 111 A HA 0.178 4.493 4.320 -0.008 0.000 0.236 111 A C 0.301 177.932 177.584 0.078 0.000 1.062 111 A CA -0.024 52.061 52.037 0.081 0.000 0.760 111 A CB 0.030 19.069 19.000 0.065 0.000 0.995 111 A HN 0.573 nan 8.150 nan 0.000 0.501 112 K N 1.866 122.317 120.400 0.086 0.000 2.206 112 K HA 0.257 4.572 4.320 -0.008 0.000 0.264 112 K C 1.353 178.004 176.600 0.085 0.000 0.967 112 K CA 0.259 56.600 56.287 0.089 0.000 0.844 112 K CB 1.628 34.198 32.500 0.117 0.000 1.099 112 K HN 0.838 nan 8.250 nan 0.000 0.441 113 S N 1.145 116.890 115.700 0.076 0.000 2.399 113 S HA -0.116 4.349 4.470 -0.008 0.000 0.231 113 S C 1.652 176.319 174.600 0.111 0.000 1.022 113 S CA 1.314 59.560 58.200 0.076 0.000 0.983 113 S CB -0.207 63.025 63.200 0.054 0.000 0.803 113 S HN 0.723 nan 8.310 nan 0.000 0.480 114 G N 0.611 109.499 108.800 0.146 0.000 2.880 114 G HA2 0.115 4.070 3.960 -0.008 0.000 0.209 114 G HA3 0.115 4.070 3.960 -0.008 0.000 0.209 114 G C 1.195 176.267 174.900 0.287 0.000 1.157 114 G CA 0.713 45.970 45.100 0.262 0.000 0.779 114 G HN 0.542 nan 8.290 nan 0.000 0.539 115 T N 0.744 115.403 114.554 0.174 0.000 2.635 115 T HA -0.161 4.184 4.350 -0.008 0.000 0.267 115 T C 2.190 176.957 174.700 0.112 0.000 1.040 115 T CA 1.464 63.645 62.100 0.134 0.000 1.156 115 T CB -0.122 68.787 68.868 0.067 0.000 0.863 115 T HN 0.334 nan 8.240 nan 0.000 0.430 116 K N 1.055 121.509 120.400 0.091 0.000 2.026 116 K HA -0.049 4.267 4.320 -0.008 0.000 0.208 116 K C 2.606 179.240 176.600 0.057 0.000 1.048 116 K CA 1.293 57.613 56.287 0.056 0.000 0.929 116 K CB -0.386 32.146 32.500 0.054 0.000 0.713 116 K HN 0.296 nan 8.250 nan 0.000 0.439 117 A N 0.688 123.591 122.820 0.137 0.000 1.933 117 A HA -0.181 4.134 4.320 -0.008 0.000 0.218 117 A C 1.969 179.566 177.584 0.021 0.000 1.175 117 A CA 1.348 53.499 52.037 0.189 0.000 0.628 117 A CB -0.747 18.490 19.000 0.395 0.000 0.814 117 A HN 0.508 nan 8.150 nan 0.000 0.444 118 F N 0.203 119.965 119.950 -0.313 0.000 2.146 118 F HA -0.099 4.424 4.527 -0.007 0.000 0.298 118 F C 2.274 177.818 175.800 -0.427 0.000 1.096 118 F CA 1.707 59.194 58.000 -0.855 0.000 1.275 118 F CB -0.329 38.195 39.000 -0.794 0.000 1.008 118 F HN 0.139 nan 8.300 nan 0.000 0.480 119 M N -0.110 119.283 119.600 -0.344 0.000 2.117 119 M HA -0.223 4.252 4.480 -0.008 0.000 0.262 119 M C 2.055 178.185 176.300 -0.284 0.000 1.065 119 M CA 1.916 57.016 55.300 -0.332 0.000 1.114 119 M CB -0.634 31.879 32.600 -0.145 0.000 1.361 119 M HN 0.174 nan 8.290 nan 0.000 0.408 120 E N 0.402 120.492 120.200 -0.184 0.000 2.110 120 E HA -0.156 4.189 4.350 -0.008 0.000 0.193 120 E C 2.105 178.617 176.600 -0.146 0.000 0.988 120 E CA 1.220 57.551 56.400 -0.116 0.000 0.804 120 E CB -0.152 29.525 29.700 -0.039 0.000 0.745 120 E HN 0.509 nan 8.360 nan 0.000 0.458 121 A N 1.301 123.984 122.820 -0.228 0.000 1.877 121 A HA -0.160 4.156 4.320 -0.008 0.000 0.216 121 A C 2.198 179.619 177.584 -0.272 0.000 1.186 121 A CA 1.002 52.914 52.037 -0.208 0.000 0.620 121 A CB -0.642 18.211 19.000 -0.245 0.000 0.822 121 A HN 0.129 nan 8.150 nan 0.000 0.443 122 L N -0.843 120.079 121.223 -0.501 0.000 2.042 122 L HA -0.272 4.063 4.340 -0.008 0.000 0.210 122 L C 2.868 179.647 176.870 -0.152 0.000 1.076 122 L CA 1.742 56.355 54.840 -0.379 0.000 0.749 122 L CB -0.633 41.111 42.059 -0.524 0.000 0.893 122 L HN 0.507 nan 8.230 nan 0.000 0.432 123 Q N -0.547 119.163 119.800 -0.150 0.000 2.291 123 Q HA -0.122 4.214 4.340 -0.008 0.000 0.206 123 Q C 1.821 177.791 176.000 -0.049 0.000 0.976 123 Q CA 1.264 57.020 55.803 -0.079 0.000 0.875 123 Q CB -0.101 28.591 28.738 -0.076 0.000 0.927 123 Q HN 0.522 nan 8.270 nan 0.000 0.450 124 A N -0.392 122.397 122.820 -0.052 0.000 2.379 124 A HA 0.418 4.734 4.320 -0.008 0.000 0.236 124 A C 1.237 178.817 177.584 -0.006 0.000 1.272 124 A CA 0.535 52.559 52.037 -0.022 0.000 0.886 124 A CB -0.009 18.983 19.000 -0.013 0.000 0.962 124 A HN 0.388 nan 8.150 nan 0.000 0.504 125 G N -1.687 107.109 108.800 -0.008 0.000 2.141 125 G HA2 0.112 4.068 3.960 -0.008 0.000 0.231 125 G HA3 0.112 4.068 3.960 -0.008 0.000 0.231 125 G C 0.488 175.407 174.900 0.033 0.000 0.984 125 G CA 0.146 45.259 45.100 0.021 0.000 0.660 125 G HN 1.585 nan 8.290 nan 0.000 0.525 126 A N -0.167 122.654 122.820 0.001 0.000 2.466 126 A HA 0.492 4.807 4.320 -0.008 0.000 0.238 126 A C 0.439 178.050 177.584 0.045 0.000 1.074 126 A CA 0.911 52.963 52.037 0.026 0.000 0.774 126 A CB 0.213 19.211 19.000 -0.003 0.000 1.015 126 A HN 0.643 nan 8.150 nan 0.000 0.498 127 D N 0.501 120.950 120.400 0.081 0.000 2.345 127 D HA 0.192 4.827 4.640 -0.008 0.000 0.247 127 D C 1.081 177.410 176.300 0.049 0.000 1.108 127 D CA -0.308 53.741 54.000 0.082 0.000 0.894 127 D CB 0.489 41.341 40.800 0.086 0.000 1.203 127 D HN 0.328 nan 8.370 nan 0.000 0.430 128 I N 2.862 123.387 120.570 -0.075 0.000 2.399 128 I HA -0.216 3.949 4.170 -0.008 0.000 0.254 128 I C 2.002 178.112 176.117 -0.011 0.000 1.146 128 I CA 1.344 62.543 61.300 -0.168 0.000 1.412 128 I CB -0.513 37.160 38.000 -0.546 0.000 1.076 128 I HN 0.464 nan 8.210 nan 0.000 0.432 129 S N -0.458 115.240 115.700 -0.004 0.000 2.469 129 S HA -0.150 4.316 4.470 -0.008 0.000 0.238 129 S C 1.916 176.529 174.600 0.022 0.000 0.998 129 S CA 1.005 59.195 58.200 -0.017 0.000 0.957 129 S CB -0.236 62.962 63.200 -0.002 0.000 0.764 129 S HN 0.390 nan 8.310 nan 0.000 0.514 130 M N 0.703 120.372 119.600 0.114 0.000 2.557 130 M HA 0.087 4.563 4.480 -0.008 0.000 0.259 130 M C 1.887 178.222 176.300 0.058 0.000 1.086 130 M CA 0.475 55.894 55.300 0.198 0.000 1.096 130 M CB -1.245 31.596 32.600 0.403 0.000 1.424 130 M HN 0.439 nan 8.290 nan 0.000 0.488 131 I N 0.704 121.108 120.570 -0.277 0.000 2.143 131 I HA -0.304 3.861 4.170 -0.008 0.000 0.245 131 I C 2.203 178.085 176.117 -0.392 0.000 1.068 131 I CA 1.955 62.739 61.300 -0.859 0.000 1.326 131 I CB -0.370 37.252 38.000 -0.630 0.000 1.028 131 I HN 0.341 nan 8.210 nan 0.000 0.412 132 G N -0.784 107.911 108.800 -0.175 0.000 2.432 132 G HA2 -0.270 3.685 3.960 -0.008 0.000 0.219 132 G HA3 -0.270 3.685 3.960 -0.008 0.000 0.219 132 G C 1.477 176.348 174.900 -0.047 0.000 1.135 132 G CA 0.600 45.645 45.100 -0.091 0.000 0.767 132 G HN 0.535 nan 8.290 nan 0.000 0.550 133 Q N -0.834 118.958 119.800 -0.013 0.000 2.291 133 Q HA 0.015 4.350 4.340 -0.008 0.000 0.206 133 Q C 1.551 177.468 176.000 -0.137 0.000 0.976 133 Q CA 0.663 56.431 55.803 -0.058 0.000 0.875 133 Q CB -0.117 28.586 28.738 -0.058 0.000 0.927 133 Q HN 0.651 nan 8.270 nan 0.000 0.450 134 F N -1.075 118.784 119.950 -0.151 0.000 2.765 134 F HA 0.224 4.747 4.527 -0.006 0.000 0.302 134 F C 1.435 177.184 175.800 -0.085 0.000 1.111 134 F CA 0.337 58.273 58.000 -0.106 0.000 1.359 134 F CB 0.807 39.735 39.000 -0.120 0.000 1.097 134 F HN 0.102 nan 8.300 nan 0.000 0.577 135 G N 0.626 109.450 108.800 0.040 0.000 2.159 135 G HA2 -0.294 3.661 3.960 -0.008 0.000 0.256 135 G HA3 -0.294 3.661 3.960 -0.008 0.000 0.256 135 G C 0.572 175.506 174.900 0.056 0.000 0.977 135 G CA 0.487 45.607 45.100 0.032 0.000 0.652 135 G HN 0.551 nan 8.290 nan 0.000 0.531 136 V N -2.304 117.631 119.914 0.034 0.000 2.988 136 V HA 0.700 4.815 4.120 -0.008 0.000 0.356 136 V C 1.910 178.055 176.094 0.085 0.000 1.380 136 V CA 0.958 63.337 62.300 0.133 0.000 1.184 136 V CB 0.016 31.930 31.823 0.152 0.000 1.204 136 V HN 0.799 nan 8.190 nan 0.000 0.530 137 G N 0.815 109.606 108.800 -0.016 0.000 2.450 137 G HA2 -0.307 3.649 3.960 -0.008 0.000 0.220 137 G HA3 -0.307 3.649 3.960 -0.008 0.000 0.220 137 G C 1.134 176.014 174.900 -0.034 0.000 1.130 137 G CA 1.330 46.397 45.100 -0.056 0.000 0.760 137 G HN 0.614 nan 8.290 nan 0.000 0.557 138 F N 1.237 121.060 119.950 -0.212 0.000 2.120 138 F HA -0.157 4.365 4.527 -0.008 0.000 0.300 138 F C 2.242 177.853 175.800 -0.315 0.000 1.095 138 F CA 1.008 58.795 58.000 -0.355 0.000 1.249 138 F CB -0.473 38.163 39.000 -0.607 0.000 0.995 138 F HN 0.236 nan 8.300 nan 0.000 0.480 139 Y N 0.753 120.910 120.300 -0.238 0.000 2.569 139 Y HA -0.144 4.401 4.550 -0.008 0.000 0.293 139 Y C 2.880 178.704 175.900 -0.127 0.000 1.144 139 Y CA 1.027 58.999 58.100 -0.214 0.000 1.321 139 Y CB -1.433 36.987 38.460 -0.067 0.000 0.982 139 Y HN 0.261 nan 8.280 nan 0.000 0.558 140 S N -0.298 115.364 115.700 -0.064 0.000 2.442 140 S HA -0.212 4.253 4.470 -0.008 0.000 0.236 140 S C 2.284 176.825 174.600 -0.098 0.000 1.007 140 S CA 0.658 58.828 58.200 -0.050 0.000 0.965 140 S CB -0.656 62.513 63.200 -0.052 0.000 0.773 140 S HN 0.391 nan 8.310 nan 0.000 0.504 141 A N 0.920 123.587 122.820 -0.255 0.000 1.986 141 A HA -0.070 4.245 4.320 -0.008 0.000 0.220 141 A C 1.803 179.093 177.584 -0.491 0.000 1.171 141 A CA 1.455 53.248 52.037 -0.406 0.000 0.640 141 A CB -1.190 17.429 19.000 -0.635 0.000 0.811 141 A HN 0.690 nan 8.150 nan 0.000 0.451 142 Y N -0.182 120.001 120.300 -0.195 0.000 2.632 142 Y HA 0.083 4.629 4.550 -0.008 0.000 0.301 142 Y C 1.815 177.663 175.900 -0.087 0.000 1.172 142 Y CA 0.410 58.444 58.100 -0.109 0.000 1.328 142 Y CB -0.415 38.013 38.460 -0.053 0.000 1.016 142 Y HN 0.218 nan 8.280 nan 0.000 0.529 143 L N -0.858 120.339 121.223 -0.043 0.000 2.156 143 L HA -0.131 4.204 4.340 -0.008 0.000 0.208 143 L C 2.056 178.861 176.870 -0.107 0.000 1.095 143 L CA 1.210 56.029 54.840 -0.035 0.000 0.770 143 L CB -0.293 41.739 42.059 -0.045 0.000 0.914 143 L HN 0.292 nan 8.230 nan 0.000 0.439 144 V N -4.840 114.901 119.914 -0.288 0.000 3.572 144 V HA 0.464 4.580 4.120 -0.008 0.000 0.260 144 V C 0.800 176.741 176.094 -0.255 0.000 1.324 144 V CA 0.053 62.152 62.300 -0.335 0.000 1.068 144 V CB 0.035 31.398 31.823 -0.766 0.000 0.837 144 V HN 0.085 nan 8.190 nan 0.000 0.450 145 A N 1.573 124.220 122.820 -0.290 0.000 2.305 145 A HA 0.654 4.970 4.320 -0.008 0.000 0.322 145 A C 0.940 178.493 177.584 -0.052 0.000 1.187 145 A CA 0.152 52.069 52.037 -0.201 0.000 0.825 145 A CB 1.008 19.814 19.000 -0.322 0.000 1.164 145 A HN 0.585 nan 8.150 nan 0.000 0.498 146 E N 1.545 121.773 120.200 0.048 0.000 2.318 146 E HA 0.078 4.423 4.350 -0.008 0.000 0.193 146 E C 0.428 177.142 176.600 0.189 0.000 0.998 146 E CA 0.611 57.087 56.400 0.127 0.000 0.859 146 E CB 0.212 29.969 29.700 0.094 0.000 0.812 146 E HN 0.482 nan 8.360 nan 0.000 0.492 147 K N 0.606 121.107 120.400 0.168 0.000 2.523 147 K HA 0.419 4.735 4.320 -0.008 0.000 0.257 147 K C -1.935 174.832 176.600 0.279 0.000 0.932 147 K CA -0.740 55.682 56.287 0.225 0.000 0.812 147 K CB 2.732 35.260 32.500 0.046 0.000 1.326 147 K HN -0.040 nan 8.250 nan 0.000 0.433 148 V N 2.446 122.551 119.914 0.318 0.000 2.531 148 V HA 0.443 4.558 4.120 -0.008 0.000 0.301 148 V C -0.791 175.615 176.094 0.521 0.000 1.034 148 V CA -0.669 61.831 62.300 0.333 0.000 0.865 148 V CB 1.945 33.872 31.823 0.174 0.000 0.995 148 V HN 0.860 nan 8.190 nan 0.000 0.424 149 T N 4.063 118.884 114.554 0.444 0.000 2.807 149 T HA 0.620 4.965 4.350 -0.008 0.000 0.279 149 T C -0.538 174.380 174.700 0.364 0.000 0.993 149 T CA -0.440 61.924 62.100 0.439 0.000 0.970 149 T CB 1.731 70.828 68.868 0.382 0.000 0.950 149 T HN 0.343 nan 8.240 nan 0.000 0.441 150 V N 5.143 125.307 119.914 0.417 0.000 2.378 150 V HA 0.441 4.557 4.120 -0.008 0.000 0.288 150 V C -0.426 175.780 176.094 0.188 0.000 1.016 150 V CA -0.906 61.514 62.300 0.201 0.000 0.840 150 V CB 1.231 33.033 31.823 -0.036 0.000 0.994 150 V HN 0.738 nan 8.190 nan 0.000 0.431 151 I N 3.772 124.414 120.570 0.120 0.000 2.392 151 I HA 0.601 4.766 4.170 -0.008 0.000 0.295 151 I C 0.230 176.390 176.117 0.071 0.000 0.985 151 I CA 0.089 61.455 61.300 0.111 0.000 1.221 151 I CB 1.580 39.630 38.000 0.082 0.000 1.366 151 I HN 0.613 nan 8.210 nan 0.000 0.467 152 T N 5.139 119.750 114.554 0.095 0.000 2.923 152 T HA 0.526 4.871 4.350 -0.008 0.000 0.311 152 T C -1.154 173.603 174.700 0.094 0.000 1.183 152 T CA -0.634 61.510 62.100 0.074 0.000 1.020 152 T CB 1.715 70.618 68.868 0.059 0.000 1.165 152 T HN 0.583 nan 8.240 nan 0.000 0.482 153 K N 2.750 123.188 120.400 0.063 0.000 2.578 153 K HA 0.456 4.771 4.320 -0.008 0.000 0.250 153 K C -1.536 175.113 176.600 0.081 0.000 0.955 153 K CA -0.726 55.596 56.287 0.058 0.000 0.825 153 K CB 0.755 33.257 32.500 0.003 0.000 1.151 153 K HN 0.697 nan 8.250 nan 0.000 0.432 154 H N 2.879 121.962 119.070 0.022 0.000 2.529 154 H HA 0.421 4.972 4.556 -0.008 0.000 0.348 154 H C -0.661 174.671 175.328 0.007 0.000 1.152 154 H CA -0.580 55.476 56.048 0.012 0.000 1.202 154 H CB 1.268 31.049 29.762 0.032 0.000 1.562 154 H HN 0.797 nan 8.280 nan 0.000 0.515 155 N N 2.391 121.003 118.700 -0.147 0.000 2.407 155 N HA -0.113 4.622 4.740 -0.008 0.000 0.250 155 N C -0.327 175.297 175.510 0.190 0.000 1.236 155 N CA 0.591 53.635 53.050 -0.010 0.000 0.879 155 N CB 0.312 38.736 38.487 -0.105 0.000 1.088 155 N HN 0.584 nan 8.380 nan 0.000 0.450 156 D N -0.208 120.254 120.400 0.103 0.000 3.012 156 D HA -0.179 4.456 4.640 -0.008 0.000 0.222 156 D C -0.907 175.459 176.300 0.110 0.000 1.167 156 D CA 1.325 55.384 54.000 0.099 0.000 0.854 156 D CB -0.824 40.035 40.800 0.098 0.000 1.107 156 D HN 0.537 nan 8.370 nan 0.000 0.421 157 D N -1.233 119.240 120.400 0.121 0.000 2.596 157 D HA 0.467 5.102 4.640 -0.008 0.000 0.262 157 D C -0.130 176.189 176.300 0.031 0.000 1.210 157 D CA -0.459 53.608 54.000 0.112 0.000 0.873 157 D CB 2.285 43.196 40.800 0.185 0.000 1.408 157 D HN -0.098 nan 8.370 nan 0.000 0.441 158 V N -0.561 119.305 119.914 -0.080 0.000 3.369 158 V HA 0.542 4.658 4.120 -0.008 0.000 0.309 158 V C 0.213 176.061 176.094 -0.411 0.000 1.069 158 V CA -0.659 61.496 62.300 -0.241 0.000 1.042 158 V CB 0.901 32.552 31.823 -0.288 0.000 1.192 158 V HN 0.567 nan 8.190 nan 0.000 0.447 159 Q N 0.139 119.730 119.800 -0.348 0.000 2.286 159 Q HA 0.410 4.745 4.340 -0.008 0.000 0.257 159 Q C -1.747 174.009 176.000 -0.407 0.000 0.941 159 Q CA -0.161 55.491 55.803 -0.251 0.000 0.912 159 Q CB 0.697 29.368 28.738 -0.111 0.000 1.192 159 Q HN 0.770 nan 8.270 nan 0.000 0.410 160 Y N 0.807 121.146 120.300 0.064 0.000 2.562 160 Y HA 0.707 5.252 4.550 -0.008 0.000 0.343 160 Y C -0.346 175.621 175.900 0.112 0.000 1.025 160 Y CA -1.025 57.128 58.100 0.089 0.000 1.082 160 Y CB 2.195 40.715 38.460 0.099 0.000 1.264 160 Y HN 0.651 nan 8.280 nan 0.000 0.478 161 A N 1.493 124.505 122.820 0.320 0.000 2.335 161 A HA 0.527 4.842 4.320 -0.008 0.000 0.304 161 A C -1.955 175.843 177.584 0.357 0.000 1.118 161 A CA -0.553 51.653 52.037 0.281 0.000 0.757 161 A CB 0.351 19.472 19.000 0.201 0.000 1.188 161 A HN 0.838 nan 8.150 nan 0.000 0.460 162 W N 2.168 123.564 121.300 0.160 0.000 2.551 162 W HA 0.666 5.322 4.660 -0.007 0.000 0.330 162 W C -0.237 176.405 176.519 0.204 0.000 1.063 162 W CA -0.143 57.308 57.345 0.177 0.000 1.222 162 W CB 0.980 30.484 29.460 0.073 0.000 1.349 162 W HN 0.745 nan 8.180 nan 0.000 0.536 163 E N 3.776 123.895 120.200 -0.136 0.000 2.343 163 E HA 0.457 4.802 4.350 -0.008 0.000 0.278 163 E C -1.806 174.535 176.600 -0.431 0.000 0.910 163 E CA -0.620 55.722 56.400 -0.096 0.000 0.757 163 E CB 2.132 31.872 29.700 0.065 0.000 1.218 163 E HN 0.256 nan 8.360 nan 0.000 0.435 164 S N 1.675 117.287 115.700 -0.147 0.000 2.566 164 S HA 0.314 4.780 4.470 -0.008 0.000 0.273 164 S C -0.757 174.024 174.600 0.302 0.000 1.157 164 S CA -0.516 57.708 58.200 0.041 0.000 0.938 164 S CB 1.681 64.958 63.200 0.129 0.000 1.087 164 S HN 0.337 nan 8.310 nan 0.000 0.474 165 S N 2.907 118.733 115.700 0.209 0.000 2.583 165 S HA 0.608 5.073 4.470 -0.008 0.000 0.239 165 S C 0.915 175.609 174.600 0.157 0.000 0.966 165 S CA 0.323 58.656 58.200 0.222 0.000 0.973 165 S CB -0.415 62.853 63.200 0.112 0.000 0.794 165 S HN 1.541 nan 8.310 nan 0.000 0.463 166 A N 1.069 123.951 122.820 0.104 0.000 5.691 166 A HA 0.102 4.417 4.320 -0.008 0.000 0.271 166 A C 1.412 179.038 177.584 0.070 0.000 2.133 166 A CA 0.479 52.489 52.037 -0.044 0.000 0.713 166 A CB -1.881 16.945 19.000 -0.290 0.000 1.115 166 A HN 1.720 nan 8.150 nan 0.000 0.356 167 G N -2.012 106.800 108.800 0.020 0.000 2.155 167 G HA2 0.338 4.293 3.960 -0.008 0.000 0.257 167 G HA3 0.338 4.293 3.960 -0.008 0.000 0.257 167 G C 1.378 176.330 174.900 0.087 0.000 0.983 167 G CA 1.107 46.234 45.100 0.045 0.000 0.676 167 G HN 3.187 nan 8.290 nan 0.000 0.528 168 G N -2.184 106.718 108.800 0.170 0.000 2.195 168 G HA2 0.235 4.190 3.960 -0.008 0.000 0.224 168 G HA3 0.235 4.190 3.960 -0.008 0.000 0.224 168 G C 0.539 175.649 174.900 0.350 0.000 0.990 168 G CA 1.314 46.567 45.100 0.255 0.000 0.639 168 G HN 2.587 nan 8.290 nan 0.000 0.514 169 S N -0.575 115.296 115.700 0.284 0.000 2.651 169 S HA 0.925 5.391 4.470 -0.008 0.000 0.279 169 S C -0.727 173.855 174.600 -0.029 0.000 1.148 169 S CA -0.251 57.952 58.200 0.006 0.000 0.837 169 S CB 2.568 65.716 63.200 -0.087 0.000 1.138 169 S HN 1.747 nan 8.310 nan 0.000 0.478 170 F N -1.010 118.701 119.950 -0.397 0.000 2.626 170 F HA 0.887 5.409 4.527 -0.007 0.000 0.311 170 F C -0.534 175.064 175.800 -0.335 0.000 1.088 170 F CA -0.629 57.065 58.000 -0.510 0.000 0.949 170 F CB 1.328 39.758 39.000 -0.951 0.000 1.322 170 F HN 0.835 nan 8.300 nan 0.000 0.461 171 T N -0.357 114.107 114.554 -0.150 0.000 2.912 171 T HA 0.842 5.187 4.350 -0.008 0.000 0.288 171 T C -1.336 173.430 174.700 0.109 0.000 1.030 171 T CA -0.822 61.240 62.100 -0.064 0.000 1.020 171 T CB 1.707 70.536 68.868 -0.065 0.000 1.056 171 T HN 0.764 nan 8.240 nan 0.000 0.480 172 V N 2.499 122.537 119.914 0.206 0.000 2.709 172 V HA 0.807 4.922 4.120 -0.008 0.000 0.308 172 V C -0.274 175.952 176.094 0.220 0.000 1.062 172 V CA -1.014 61.461 62.300 0.292 0.000 0.901 172 V CB 1.778 33.831 31.823 0.384 0.000 1.003 172 V HN 1.208 nan 8.190 nan 0.000 0.425 173 R N 1.116 121.762 120.500 0.244 0.000 2.739 173 R HA 0.606 4.941 4.340 -0.008 0.000 0.271 173 R C -1.029 175.440 176.300 0.282 0.000 1.010 173 R CA -0.701 55.527 56.100 0.213 0.000 0.897 173 R CB 1.654 32.031 30.300 0.128 0.000 1.236 173 R HN 0.455 nan 8.270 nan 0.000 0.466 174 T N 1.622 116.304 114.554 0.214 0.000 2.853 174 T HA 0.003 4.349 4.350 -0.008 0.000 0.298 174 T C -0.465 174.260 174.700 0.041 0.000 0.978 174 T CA 0.462 62.612 62.100 0.084 0.000 1.152 174 T CB 0.475 69.359 68.868 0.026 0.000 0.914 174 T HN 0.476 nan 8.240 nan 0.000 0.539 175 D N 1.772 122.169 120.400 -0.005 0.000 2.264 175 D HA 0.234 4.870 4.640 -0.008 0.000 0.250 175 D C 1.178 177.473 176.300 -0.009 0.000 1.113 175 D CA -0.342 53.669 54.000 0.019 0.000 0.871 175 D CB 0.873 41.694 40.800 0.036 0.000 1.167 175 D HN 0.519 nan 8.370 nan 0.000 0.447 176 T N 0.351 114.910 114.554 0.009 0.000 3.054 176 T HA 0.341 4.686 4.350 -0.008 0.000 0.255 176 T C 1.173 175.876 174.700 0.005 0.000 1.035 176 T CA -0.323 61.778 62.100 0.002 0.000 0.941 176 T CB 0.253 69.124 68.868 0.005 0.000 1.026 176 T HN 0.301 nan 8.240 nan 0.000 0.533 177 G N 1.221 110.029 108.800 0.013 0.000 2.529 177 G HA2 0.339 4.294 3.960 -0.008 0.000 0.277 177 G HA3 0.339 4.294 3.960 -0.008 0.000 0.277 177 G C -0.334 174.568 174.900 0.004 0.000 1.383 177 G CA -0.644 44.465 45.100 0.015 0.000 1.050 177 G HN 0.370 nan 8.290 nan 0.000 0.526 178 E N 0.744 120.946 120.200 0.003 0.000 2.415 178 E HA 0.220 4.565 4.350 -0.008 0.000 0.260 178 E C -1.985 174.609 176.600 -0.010 0.000 1.016 178 E CA -0.996 55.401 56.400 -0.005 0.000 0.924 178 E CB 0.348 30.043 29.700 -0.008 0.000 0.961 178 E HN 0.052 nan 8.360 nan 0.000 0.459 179 P HA -0.019 nan 4.420 nan 0.000 0.266 179 P C -0.020 177.267 177.300 -0.020 0.000 1.195 179 P CA 0.408 63.496 63.100 -0.021 0.000 0.768 179 P CB 0.458 32.145 31.700 -0.022 0.000 0.838 180 M N 0.537 120.125 119.600 -0.021 0.000 2.333 180 M HA 0.330 4.805 4.480 -0.008 0.000 0.257 180 M C 1.166 177.448 176.300 -0.030 0.000 1.078 180 M CA 0.568 55.855 55.300 -0.023 0.000 1.005 180 M CB 0.058 32.648 32.600 -0.018 0.000 1.444 180 M HN 0.484 nan 8.290 nan 0.000 0.496 181 G N 2.216 110.997 108.800 -0.031 0.000 4.526 181 G HA2 -0.290 3.666 3.960 -0.008 0.000 0.217 181 G HA3 -0.290 3.666 3.960 -0.008 0.000 0.217 181 G C 0.211 175.082 174.900 -0.048 0.000 1.428 181 G CA 0.343 45.420 45.100 -0.038 0.000 0.928 181 G HN 0.646 nan 8.290 nan 0.000 0.639 182 R N 0.130 120.594 120.500 -0.059 0.000 2.764 182 R HA 0.545 4.881 4.340 -0.008 0.000 0.250 182 R C -0.092 176.157 176.300 -0.085 0.000 1.122 182 R CA 0.741 56.795 56.100 -0.077 0.000 1.022 182 R CB 0.665 30.901 30.300 -0.106 0.000 1.266 182 R HN 2.330 nan 8.270 nan 0.000 0.454 183 G N 0.989 109.746 108.800 -0.072 0.000 2.302 183 G HA2 0.069 4.024 3.960 -0.008 0.000 0.276 183 G HA3 0.069 4.024 3.960 -0.008 0.000 0.276 183 G C -1.569 173.303 174.900 -0.046 0.000 1.316 183 G CA -0.487 44.567 45.100 -0.076 0.000 0.988 183 G HN 0.511 nan 8.290 nan 0.000 0.479 184 T N 0.318 114.840 114.554 -0.053 0.000 2.916 184 T HA 0.637 4.982 4.350 -0.008 0.000 0.298 184 T C -0.625 174.057 174.700 -0.031 0.000 1.031 184 T CA -0.533 61.540 62.100 -0.045 0.000 0.993 184 T CB 1.901 70.719 68.868 -0.082 0.000 1.045 184 T HN 0.727 nan 8.240 nan 0.000 0.454 185 K N 2.598 122.991 120.400 -0.010 0.000 2.413 185 K HA 0.662 4.977 4.320 -0.008 0.000 0.257 185 K C -1.405 175.207 176.600 0.020 0.000 0.946 185 K CA -0.622 55.669 56.287 0.006 0.000 0.823 185 K CB 1.080 33.589 32.500 0.015 0.000 1.109 185 K HN 0.352 nan 8.250 nan 0.000 0.427 186 V N 6.492 126.419 119.914 0.021 0.000 2.370 186 V HA 0.401 4.517 4.120 -0.008 0.000 0.283 186 V C -0.217 175.896 176.094 0.031 0.000 1.023 186 V CA -0.692 61.636 62.300 0.047 0.000 0.857 186 V CB 1.083 32.941 31.823 0.058 0.000 0.985 186 V HN 0.699 nan 8.190 nan 0.000 0.443 187 I N 6.250 126.837 120.570 0.029 0.000 2.354 187 I HA 0.385 4.550 4.170 -0.008 0.000 0.286 187 I C -0.441 175.578 176.117 -0.163 0.000 1.007 187 I CA -0.303 60.947 61.300 -0.083 0.000 1.167 187 I CB 1.206 39.148 38.000 -0.097 0.000 1.320 187 I HN 0.364 nan 8.210 nan 0.000 0.458 188 L N 6.157 127.272 121.223 -0.180 0.000 2.261 188 L HA 0.325 4.661 4.340 -0.008 0.000 0.289 188 L C 0.111 176.836 176.870 -0.241 0.000 1.059 188 L CA -0.517 54.217 54.840 -0.176 0.000 0.816 188 L CB 0.012 41.972 42.059 -0.166 0.000 1.191 188 L HN 0.516 nan 8.230 nan 0.000 0.431 189 H N 5.471 124.527 119.070 -0.023 0.000 2.969 189 H HA 0.250 4.801 4.556 -0.008 0.000 0.269 189 H C 0.018 175.330 175.328 -0.027 0.000 1.223 189 H CA -0.484 55.563 56.048 -0.002 0.000 1.400 189 H CB 0.517 30.294 29.762 0.025 0.000 1.500 189 H HN 0.460 nan 8.280 nan 0.000 0.486 190 L N 2.737 123.980 121.223 0.034 0.000 2.461 190 L HA 0.053 4.388 4.340 -0.008 0.000 0.272 190 L C 1.046 177.936 176.870 0.034 0.000 1.197 190 L CA 0.047 54.886 54.840 -0.000 0.000 0.836 190 L CB 0.532 42.595 42.059 0.006 0.000 1.105 190 L HN 0.391 nan 8.230 nan 0.000 0.477 191 K N 1.701 122.113 120.400 0.019 0.000 2.319 191 K HA -0.003 4.313 4.320 -0.008 0.000 0.265 191 K C 0.948 177.576 176.600 0.047 0.000 1.000 191 K CA -0.182 56.129 56.287 0.041 0.000 0.943 191 K CB 0.669 33.195 32.500 0.042 0.000 0.950 191 K HN 0.531 nan 8.250 nan 0.000 0.485 192 E N 1.230 121.458 120.200 0.047 0.000 2.130 192 E HA -0.236 4.110 4.350 -0.008 0.000 0.196 192 E C 0.953 177.578 176.600 0.042 0.000 0.998 192 E CA 1.687 58.112 56.400 0.042 0.000 0.806 192 E CB 0.042 29.764 29.700 0.037 0.000 0.738 192 E HN 0.586 nan 8.360 nan 0.000 0.459 193 D N -0.424 120.006 120.400 0.050 0.000 2.328 193 D HA -0.075 4.561 4.640 -0.008 0.000 0.221 193 D C 0.763 177.101 176.300 0.063 0.000 1.072 193 D CA 0.269 54.302 54.000 0.054 0.000 0.850 193 D CB 0.242 41.082 40.800 0.066 0.000 0.922 193 D HN 0.032 nan 8.370 nan 0.000 0.516 194 Q N 0.176 120.019 119.800 0.072 0.000 2.135 194 Q HA 0.085 4.421 4.340 -0.008 0.000 0.231 194 Q C 1.223 177.284 176.000 0.101 0.000 0.817 194 Q CA 0.205 56.081 55.803 0.122 0.000 1.073 194 Q CB 0.661 29.498 28.738 0.165 0.000 1.176 194 Q HN 0.454 nan 8.270 nan 0.000 0.478 195 T N -2.225 112.348 114.554 0.031 0.000 3.051 195 T HA -0.144 4.202 4.350 -0.008 0.000 0.269 195 T C 1.484 176.161 174.700 -0.039 0.000 1.127 195 T CA 1.107 63.218 62.100 0.018 0.000 1.107 195 T CB -0.014 68.864 68.868 0.016 0.000 0.898 195 T HN 0.511 nan 8.240 nan 0.000 0.517 196 E N 0.358 120.459 120.200 -0.165 0.000 2.209 196 E HA -0.231 4.114 4.350 -0.008 0.000 0.196 196 E C 1.012 177.432 176.600 -0.300 0.000 0.993 196 E CA 1.075 57.309 56.400 -0.278 0.000 0.819 196 E CB -0.755 28.697 29.700 -0.413 0.000 0.745 196 E HN 0.684 nan 8.360 nan 0.000 0.477 197 Y N 0.660 121.009 120.300 0.081 0.000 2.578 197 Y HA 0.176 4.721 4.550 -0.008 0.000 0.297 197 Y C 1.646 177.601 175.900 0.092 0.000 1.176 197 Y CA 0.287 58.462 58.100 0.126 0.000 1.315 197 Y CB 0.061 38.648 38.460 0.211 0.000 1.031 197 Y HN 0.038 nan 8.280 nan 0.000 0.524 198 L N -0.585 120.713 121.223 0.126 0.000 2.567 198 L HA 0.084 4.419 4.340 -0.008 0.000 0.225 198 L C 0.412 177.318 176.870 0.059 0.000 1.119 198 L CA 0.160 55.053 54.840 0.089 0.000 0.871 198 L CB 0.069 42.164 42.059 0.060 0.000 1.036 198 L HN -0.022 nan 8.230 nan 0.000 0.459 199 E N 0.930 121.154 120.200 0.039 0.000 2.259 199 E HA -0.019 4.326 4.350 -0.008 0.000 0.281 199 E C 0.652 177.269 176.600 0.029 0.000 1.037 199 E CA 0.030 56.442 56.400 0.019 0.000 0.854 199 E CB 1.567 31.262 29.700 -0.010 0.000 1.051 199 E HN 0.153 nan 8.360 nan 0.000 0.409 200 E N 3.668 123.879 120.200 0.019 0.000 2.048 200 E HA -0.329 4.017 4.350 -0.008 0.000 0.202 200 E C 1.764 178.367 176.600 0.005 0.000 1.021 200 E CA 1.941 58.347 56.400 0.010 0.000 0.825 200 E CB 0.131 29.829 29.700 -0.003 0.000 0.756 200 E HN 0.357 nan 8.360 nan 0.000 0.454 201 R N 0.844 121.343 120.500 -0.001 0.000 2.081 201 R HA -0.172 4.163 4.340 -0.008 0.000 0.235 201 R C 2.332 178.634 176.300 0.003 0.000 1.131 201 R CA 2.085 58.182 56.100 -0.006 0.000 0.960 201 R CB -0.605 29.689 30.300 -0.010 0.000 0.856 201 R HN 0.039 nan 8.270 nan 0.000 0.436 202 R N 0.465 120.971 120.500 0.009 0.000 2.081 202 R HA 0.049 4.385 4.340 -0.008 0.000 0.235 202 R C 2.126 178.467 176.300 0.070 0.000 1.131 202 R CA 1.937 58.052 56.100 0.024 0.000 0.960 202 R CB -0.506 29.786 30.300 -0.014 0.000 0.856 202 R HN 0.458 nan 8.270 nan 0.000 0.436 203 I N 0.553 121.169 120.570 0.077 0.000 2.142 203 I HA -0.300 3.865 4.170 -0.008 0.000 0.240 203 I C 2.205 178.340 176.117 0.029 0.000 1.078 203 I CA 1.576 62.925 61.300 0.081 0.000 1.343 203 I CB -0.306 37.741 38.000 0.077 0.000 1.046 203 I HN 0.175 nan 8.210 nan 0.000 0.405 204 K N 0.782 121.185 120.400 0.006 0.000 2.074 204 K HA -0.260 4.055 4.320 -0.008 0.000 0.209 204 K C 2.009 178.595 176.600 -0.025 0.000 1.048 204 K CA 2.111 58.386 56.287 -0.020 0.000 0.926 204 K CB -0.332 32.151 32.500 -0.029 0.000 0.713 204 K HN 0.548 nan 8.250 nan 0.000 0.444 205 E N 1.031 121.224 120.200 -0.011 0.000 2.150 205 E HA -0.181 4.164 4.350 -0.008 0.000 0.193 205 E C 1.958 178.548 176.600 -0.017 0.000 0.985 205 E CA 1.077 57.465 56.400 -0.019 0.000 0.814 205 E CB -0.314 29.381 29.700 -0.009 0.000 0.752 205 E HN 0.288 nan 8.360 nan 0.000 0.466 206 I N 1.270 121.856 120.570 0.027 0.000 2.286 206 I HA -0.208 3.957 4.170 -0.008 0.000 0.245 206 I C 2.443 178.572 176.117 0.020 0.000 1.104 206 I CA 0.611 61.951 61.300 0.067 0.000 1.397 206 I CB -0.068 37.989 38.000 0.094 0.000 1.072 206 I HN 0.014 nan 8.210 nan 0.000 0.417 207 V N 0.798 120.699 119.914 -0.023 0.000 2.343 207 V HA -0.302 3.814 4.120 -0.008 0.000 0.247 207 V C 2.561 178.600 176.094 -0.091 0.000 1.051 207 V CA 1.759 64.028 62.300 -0.051 0.000 1.036 207 V CB -0.696 31.096 31.823 -0.052 0.000 0.654 207 V HN 0.375 nan 8.190 nan 0.000 0.451 208 K N 0.171 120.509 120.400 -0.103 0.000 2.057 208 K HA -0.222 4.094 4.320 -0.008 0.000 0.207 208 K C 2.321 178.804 176.600 -0.195 0.000 1.049 208 K CA 1.773 57.972 56.287 -0.147 0.000 0.931 208 K CB -0.142 32.290 32.500 -0.114 0.000 0.714 208 K HN 0.410 nan 8.250 nan 0.000 0.440 209 K N -0.569 119.705 120.400 -0.210 0.000 2.062 209 K HA -0.133 4.183 4.320 -0.008 0.000 0.205 209 K C 1.622 177.958 176.600 -0.441 0.000 1.051 209 K CA 1.294 57.368 56.287 -0.356 0.000 0.941 209 K CB 0.095 32.312 32.500 -0.471 0.000 0.719 209 K HN 0.276 nan 8.250 nan 0.000 0.440 210 H N -1.836 117.185 119.070 -0.083 0.000 2.885 210 H HA 0.240 4.791 4.556 -0.008 0.000 0.260 210 H C 0.469 175.749 175.328 -0.079 0.000 0.985 210 H CA 0.292 56.299 56.048 -0.068 0.000 1.210 210 H CB 1.272 30.989 29.762 -0.074 0.000 1.466 210 H HN 0.047 nan 8.280 nan 0.000 0.493 211 S N 0.522 116.208 115.700 -0.024 0.000 2.855 211 S HA 0.058 4.523 4.470 -0.008 0.000 0.249 211 S C 1.504 176.017 174.600 -0.145 0.000 1.033 211 S CA -0.246 57.925 58.200 -0.048 0.000 1.038 211 S CB 1.305 64.486 63.200 -0.031 0.000 0.960 211 S HN 0.288 nan 8.310 nan 0.000 0.548 212 Q N 0.354 119.959 119.800 -0.325 0.000 2.224 212 Q HA -0.023 4.312 4.340 -0.008 0.000 0.203 212 Q C 0.228 175.864 176.000 -0.606 0.000 0.970 212 Q CA 1.426 56.907 55.803 -0.535 0.000 0.865 212 Q CB -0.050 28.202 28.738 -0.810 0.000 0.922 212 Q HN 0.580 nan 8.270 nan 0.000 0.445 213 F N -0.155 119.790 119.950 -0.008 0.000 2.727 213 F HA 0.198 4.722 4.527 -0.005 0.000 0.302 213 F C 0.480 176.272 175.800 -0.014 0.000 1.097 213 F CA -0.458 57.533 58.000 -0.014 0.000 1.330 213 F CB 0.256 39.249 39.000 -0.012 0.000 1.084 213 F HN -0.066 nan 8.300 nan 0.000 0.578 214 I N 1.025 121.640 120.570 0.074 0.000 2.683 214 I HA 0.001 4.166 4.170 -0.008 0.000 0.286 214 I C 1.541 177.668 176.117 0.017 0.000 1.175 214 I CA 0.262 61.607 61.300 0.075 0.000 1.429 214 I CB 0.267 38.316 38.000 0.080 0.000 1.371 214 I HN 0.204 nan 8.210 nan 0.000 0.569 215 G N 6.790 115.539 108.800 -0.086 0.000 3.562 215 G HA2 0.172 4.127 3.960 -0.008 0.000 0.279 215 G HA3 0.172 4.127 3.960 -0.008 0.000 0.279 215 G C -0.304 174.233 174.900 -0.606 0.000 1.314 215 G CA 0.072 44.990 45.100 -0.302 0.000 1.189 215 G HN 0.489 nan 8.290 nan 0.000 0.562 216 Y N -1.080 119.223 120.300 0.005 0.000 2.534 216 Y HA 0.424 4.971 4.550 -0.006 0.000 0.345 216 Y C -2.297 173.614 175.900 0.019 0.000 1.031 216 Y CA -2.603 55.503 58.100 0.010 0.000 1.022 216 Y CB 1.891 40.355 38.460 0.008 0.000 1.292 216 Y HN -0.067 nan 8.280 nan 0.000 0.459 217 P HA 0.258 nan 4.420 nan 0.000 0.268 217 P C -0.851 176.518 177.300 0.115 0.000 1.204 217 P CA 0.271 63.438 63.100 0.112 0.000 0.768 217 P CB 0.535 32.299 31.700 0.107 0.000 0.842 218 I N 2.435 123.036 120.570 0.050 0.000 2.390 218 I HA 0.225 4.390 4.170 -0.008 0.000 0.283 218 I C 0.028 176.133 176.117 -0.020 0.000 1.016 218 I CA -0.195 61.125 61.300 0.033 0.000 1.151 218 I CB 1.395 39.405 38.000 0.017 0.000 1.293 218 I HN 0.175 nan 8.210 nan 0.000 0.458 219 T N 6.540 121.075 114.554 -0.031 0.000 2.859 219 T HA 0.532 4.877 4.350 -0.008 0.000 0.281 219 T C -0.586 174.008 174.700 -0.176 0.000 1.005 219 T CA -0.458 61.546 62.100 -0.159 0.000 1.025 219 T CB 1.974 70.703 68.868 -0.232 0.000 0.977 219 T HN 0.229 nan 8.240 nan 0.000 0.458 220 L N 2.990 124.034 121.223 -0.299 0.000 2.296 220 L HA 0.608 4.943 4.340 -0.008 0.000 0.286 220 L C -1.408 175.195 176.870 -0.445 0.000 1.023 220 L CA -0.641 54.078 54.840 -0.202 0.000 0.812 220 L CB 0.381 42.374 42.059 -0.109 0.000 1.223 220 L HN 0.542 nan 8.230 nan 0.000 0.421 221 F N 5.684 125.624 119.950 -0.017 0.000 2.406 221 F HA 0.298 4.821 4.527 -0.008 0.000 0.358 221 F C 0.358 176.154 175.800 -0.007 0.000 1.161 221 F CA -0.639 57.351 58.000 -0.016 0.000 1.185 221 F CB 0.762 39.751 39.000 -0.019 0.000 1.421 221 F HN 0.375 nan 8.300 nan 0.000 0.576 222 V N 1.869 121.787 119.914 0.006 0.000 2.485 222 V HA 0.204 4.319 4.120 -0.008 0.000 0.287 222 V C 0.088 176.209 176.094 0.045 0.000 1.022 222 V CA -0.647 61.660 62.300 0.011 0.000 1.067 222 V CB -0.007 31.796 31.823 -0.033 0.000 0.967 222 V HN 0.769 nan 8.190 nan 0.000 0.479 223 E N 3.945 124.172 120.200 0.046 0.000 2.250 223 E HA 0.921 5.267 4.350 -0.008 0.000 0.269 223 E C -0.165 176.452 176.600 0.028 0.000 1.018 223 E CA -0.533 55.893 56.400 0.043 0.000 0.873 223 E CB 1.571 31.299 29.700 0.046 0.000 1.134 223 E HN 1.089 nan 8.360 nan 0.000 0.403 224 K N 0.000 120.415 120.400 0.025 0.000 2.780 224 K HA 0.000 4.315 4.320 -0.008 0.000 0.191 224 K CA 0.000 nan 56.287 nan 0.000 0.838 224 K CB 0.000 nan 32.500 nan 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543