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 2qg2_1_A DATA FIRST_RESID 17 DATA SEQUENCE VETFAFQAEI AQLMSLIINT FYSNKEIFLR ELISNSSDAL DKIRYETLTD DATA SEQUENCE PSKLDSGKEL HINLIPNKQD RTLTIVDTGI GMTKADLINN LGTIAKSGTK DATA SEQUENCE AFMEALQAGA DISMIGQFGV GFYSAYLVAE KVTVITKHND DEQYAWESSA DATA SEQUENCE GGSFTVRTDT GEPMGRGTKV ILHLKEDQTE YLEERRIKEI VKKHSQFIGY DATA SEQUENCE PITLFVE 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 0.000 176.059 176.094 -0.058 0.000 1.182 17 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 17 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 18 E N 1.874 122.044 120.200 -0.050 0.000 2.216 18 E HA 0.645 4.995 4.350 0.001 0.000 0.279 18 E C -0.637 175.752 176.600 -0.352 0.000 0.997 18 E CA -0.507 55.751 56.400 -0.237 0.000 0.817 18 E CB 2.023 31.600 29.700 -0.205 0.000 1.096 18 E HN 0.657 nan 8.360 nan 0.000 0.393 19 T N 3.380 117.601 114.554 -0.554 0.000 2.779 19 T HA 0.472 4.823 4.350 0.001 0.000 0.280 19 T C -0.876 173.341 174.700 -0.804 0.000 0.987 19 T CA -0.488 61.310 62.100 -0.503 0.000 0.966 19 T CB 0.217 68.893 68.868 -0.320 0.000 0.933 19 T HN 0.198 nan 8.240 nan 0.000 0.442 20 F N 1.114 120.634 119.950 -0.718 0.000 2.579 20 F HA 0.736 5.264 4.527 0.001 0.000 0.324 20 F C 0.375 175.711 175.800 -0.773 0.000 1.058 20 F CA -1.353 56.161 58.000 -0.811 0.000 0.944 20 F CB 1.368 39.623 39.000 -1.243 0.000 1.245 20 F HN 0.579 nan 8.300 nan 0.000 0.477 21 A N 1.681 124.373 122.820 -0.214 0.000 2.301 21 A HA 0.694 5.015 4.320 0.001 0.000 0.312 21 A C -0.961 176.682 177.584 0.098 0.000 1.182 21 A CA -0.408 51.584 52.037 -0.075 0.000 0.826 21 A CB 0.108 19.109 19.000 0.002 0.000 1.134 21 A HN 0.531 nan 8.150 nan 0.000 0.501 22 F N 0.680 120.787 119.950 0.263 0.000 2.444 22 F HA 0.203 4.731 4.527 0.002 0.000 0.331 22 F C 1.400 177.299 175.800 0.165 0.000 1.167 22 F CA 0.609 58.797 58.000 0.314 0.000 1.262 22 F CB 0.674 39.810 39.000 0.227 0.000 1.196 22 F HN 0.603 nan 8.300 nan 0.000 0.583 23 Q N 0.740 120.759 119.800 0.366 0.000 2.421 23 Q HA 0.244 4.585 4.340 0.001 0.000 0.255 23 Q C 1.104 177.189 176.000 0.141 0.000 1.013 23 Q CA 0.116 56.035 55.803 0.193 0.000 0.895 23 Q CB 0.850 29.673 28.738 0.142 0.000 1.271 23 Q HN 0.834 nan 8.270 nan 0.000 0.460 24 A N 2.635 125.506 122.820 0.086 0.000 1.917 24 A HA -0.295 4.026 4.320 0.001 0.000 0.219 24 A C 1.678 179.264 177.584 0.004 0.000 1.182 24 A CA 2.081 54.146 52.037 0.046 0.000 0.633 24 A CB -0.388 18.629 19.000 0.029 0.000 0.819 24 A HN 0.827 nan 8.150 nan 0.000 0.448 25 E N -0.324 119.875 120.200 -0.002 0.000 2.110 25 E HA -0.138 4.213 4.350 0.001 0.000 0.193 25 E C 1.672 178.209 176.600 -0.105 0.000 0.988 25 E CA 1.295 57.671 56.400 -0.040 0.000 0.804 25 E CB -0.371 29.317 29.700 -0.020 0.000 0.745 25 E HN 0.659 nan 8.360 nan 0.000 0.458 26 I N 0.585 121.082 120.570 -0.121 0.000 2.353 26 I HA -0.126 4.045 4.170 0.001 0.000 0.248 26 I C 2.146 178.015 176.117 -0.412 0.000 1.119 26 I CA 1.057 62.165 61.300 -0.320 0.000 1.417 26 I CB -0.643 37.191 38.000 -0.277 0.000 1.078 26 I HN 0.055 nan 8.210 nan 0.000 0.421 27 A N -0.251 122.433 122.820 -0.227 0.000 1.933 27 A HA -0.288 4.033 4.320 0.001 0.000 0.218 27 A C 2.352 179.828 177.584 -0.181 0.000 1.175 27 A CA 1.915 53.834 52.037 -0.197 0.000 0.628 27 A CB -0.750 18.253 19.000 0.005 0.000 0.814 27 A HN 0.518 nan 8.150 nan 0.000 0.444 28 Q N -0.922 118.797 119.800 -0.136 0.000 2.084 28 Q HA -0.176 4.164 4.340 0.001 0.000 0.202 28 Q C 1.996 177.908 176.000 -0.146 0.000 0.978 28 Q CA 1.681 57.415 55.803 -0.114 0.000 0.844 28 Q CB -0.251 28.435 28.738 -0.087 0.000 0.898 28 Q HN 0.560 nan 8.270 nan 0.000 0.426 29 L N 0.319 121.427 121.223 -0.193 0.000 2.017 29 L HA -0.171 4.170 4.340 0.001 0.000 0.208 29 L C 2.128 178.883 176.870 -0.191 0.000 1.073 29 L CA 1.860 56.590 54.840 -0.184 0.000 0.745 29 L CB -0.394 41.512 42.059 -0.255 0.000 0.894 29 L HN 0.331 nan 8.230 nan 0.000 0.432 30 M N -0.770 118.646 119.600 -0.308 0.000 2.117 30 M HA -0.185 4.296 4.480 0.001 0.000 0.262 30 M C 2.324 178.520 176.300 -0.173 0.000 1.065 30 M CA 2.000 57.124 55.300 -0.293 0.000 1.114 30 M CB -0.525 31.778 32.600 -0.495 0.000 1.361 30 M HN 0.577 nan 8.290 nan 0.000 0.408 31 S N 0.578 116.190 115.700 -0.146 0.000 2.402 31 S HA -0.116 4.354 4.470 0.001 0.000 0.229 31 S C 1.827 176.396 174.600 -0.053 0.000 1.021 31 S CA 0.809 58.959 58.200 -0.083 0.000 0.974 31 S CB -0.830 62.329 63.200 -0.068 0.000 0.800 31 S HN 0.570 nan 8.310 nan 0.000 0.484 32 L N 0.779 121.962 121.223 -0.067 0.000 2.056 32 L HA 0.093 4.434 4.340 0.001 0.000 0.207 32 L C 2.375 179.231 176.870 -0.024 0.000 1.078 32 L CA 1.389 56.196 54.840 -0.055 0.000 0.749 32 L CB -0.322 41.681 42.059 -0.092 0.000 0.901 32 L HN 0.283 nan 8.230 nan 0.000 0.433 33 I N -0.036 120.531 120.570 -0.005 0.000 2.286 33 I HA -0.328 3.843 4.170 0.001 0.000 0.248 33 I C 2.313 178.464 176.117 0.056 0.000 1.115 33 I CA 1.445 62.769 61.300 0.039 0.000 1.392 33 I CB -0.151 37.898 38.000 0.082 0.000 1.065 33 I HN 0.283 nan 8.210 nan 0.000 0.418 34 I N 0.565 121.160 120.570 0.041 0.000 2.500 34 I HA -0.195 3.976 4.170 0.001 0.000 0.252 34 I C 1.845 177.995 176.117 0.055 0.000 1.142 34 I CA 0.996 62.330 61.300 0.057 0.000 1.451 34 I CB -0.308 37.716 38.000 0.040 0.000 1.093 34 I HN 0.300 nan 8.210 nan 0.000 0.430 35 N N -0.107 118.616 118.700 0.039 0.000 2.409 35 N HA 0.013 4.754 4.740 0.001 0.000 0.174 35 N C 0.585 176.142 175.510 0.077 0.000 1.037 35 N CA 0.449 53.529 53.050 0.050 0.000 0.898 35 N CB -0.149 38.354 38.487 0.026 0.000 1.010 35 N HN 0.145 nan 8.380 nan 0.000 0.445 36 T N 1.888 116.481 114.554 0.065 0.000 2.888 36 T HA 0.031 4.382 4.350 0.001 0.000 0.301 36 T C -0.126 174.673 174.700 0.165 0.000 1.001 36 T CA -0.250 61.907 62.100 0.095 0.000 1.147 36 T CB 0.209 69.098 68.868 0.035 0.000 0.931 36 T HN 0.015 nan 8.240 nan 0.000 0.541 37 F N 5.285 125.285 119.950 0.085 0.000 2.471 37 F HA 0.420 4.948 4.527 0.001 0.000 0.365 37 F C -0.576 175.337 175.800 0.189 0.000 1.095 37 F CA -0.878 57.185 58.000 0.106 0.000 1.174 37 F CB 0.024 39.064 39.000 0.067 0.000 1.105 37 F HN 0.567 nan 8.300 nan 0.000 0.535 38 Y N 4.819 124.761 120.300 -0.596 0.000 2.287 38 Y HA 0.227 4.778 4.550 0.001 0.000 0.321 38 Y C -0.022 175.621 175.900 -0.429 0.000 1.173 38 Y CA -0.715 57.145 58.100 -0.400 0.000 1.124 38 Y CB 1.031 39.410 38.460 -0.135 0.000 1.201 38 Y HN 0.502 nan 8.280 nan 0.000 0.421 39 S N 2.947 118.153 115.700 -0.824 0.000 2.428 39 S HA -0.118 4.353 4.470 0.001 0.000 0.230 39 S C 0.980 175.250 174.600 -0.549 0.000 1.014 39 S CA 0.858 58.706 58.200 -0.587 0.000 0.957 39 S CB -0.204 62.776 63.200 -0.365 0.000 0.784 39 S HN 0.768 nan 8.310 nan 0.000 0.499 40 N N 1.611 119.751 118.700 -0.932 0.000 3.210 40 N HA 0.045 4.786 4.740 0.001 0.000 0.314 40 N C 0.763 176.089 175.510 -0.306 0.000 1.291 40 N CA -0.099 52.612 53.050 -0.564 0.000 1.202 40 N CB 0.012 38.226 38.487 -0.455 0.000 1.475 40 N HN 0.327 nan 8.380 nan 0.000 0.554 41 K N 0.435 120.764 120.400 -0.119 0.000 2.211 41 K HA -0.169 4.152 4.320 0.001 0.000 0.203 41 K C 1.651 178.362 176.600 0.185 0.000 1.050 41 K CA 1.018 57.364 56.287 0.099 0.000 0.945 41 K CB 0.095 32.644 32.500 0.082 0.000 0.732 41 K HN 0.572 nan 8.250 nan 0.000 0.451 42 E N 1.657 121.970 120.200 0.188 0.000 2.333 42 E HA -0.217 4.134 4.350 0.001 0.000 0.200 42 E C 1.690 178.242 176.600 -0.080 0.000 1.010 42 E CA 1.252 57.739 56.400 0.144 0.000 0.841 42 E CB -0.726 29.126 29.700 0.253 0.000 0.757 42 E HN 0.478 nan 8.360 nan 0.000 0.508 43 I N -0.178 120.373 120.570 -0.032 0.000 2.916 43 I HA -0.104 4.066 4.170 0.001 0.000 0.267 43 I C 2.146 178.146 176.117 -0.195 0.000 1.263 43 I CA 0.617 61.810 61.300 -0.179 0.000 1.471 43 I CB -0.943 36.992 38.000 -0.108 0.000 1.089 43 I HN 0.159 nan 8.210 nan 0.000 0.468 44 F N 0.332 120.191 119.950 -0.152 0.000 2.161 44 F HA -0.112 4.415 4.527 0.001 0.000 0.300 44 F C 2.035 177.732 175.800 -0.172 0.000 1.089 44 F CA 1.293 59.186 58.000 -0.179 0.000 1.282 44 F CB -1.118 37.739 39.000 -0.240 0.000 1.010 44 F HN 0.106 nan 8.300 nan 0.000 0.485 45 L N 0.642 120.941 121.223 -1.540 0.000 2.017 45 L HA -0.195 4.146 4.340 0.001 0.000 0.208 45 L C 2.959 179.568 176.870 -0.436 0.000 1.073 45 L CA 1.945 56.152 54.840 -1.054 0.000 0.745 45 L CB -0.546 40.922 42.059 -0.984 0.000 0.894 45 L HN 0.315 nan 8.230 nan 0.000 0.432 46 R N -0.297 119.998 120.500 -0.341 0.000 2.105 46 R HA -0.192 4.149 4.340 0.001 0.000 0.239 46 R C 1.990 178.201 176.300 -0.148 0.000 1.135 46 R CA 1.413 57.401 56.100 -0.187 0.000 0.967 46 R CB 0.003 30.192 30.300 -0.184 0.000 0.861 46 R HN 0.357 nan 8.270 nan 0.000 0.442 47 E N 0.804 120.908 120.200 -0.161 0.000 2.072 47 E HA -0.160 4.191 4.350 0.001 0.000 0.191 47 E C 2.112 178.665 176.600 -0.078 0.000 0.985 47 E CA 1.017 57.354 56.400 -0.105 0.000 0.801 47 E CB -0.193 29.451 29.700 -0.094 0.000 0.750 47 E HN 0.429 nan 8.360 nan 0.000 0.452 48 L N 0.281 121.451 121.223 -0.088 0.000 2.072 48 L HA -0.060 4.281 4.340 0.001 0.000 0.205 48 L C 2.526 179.363 176.870 -0.054 0.000 1.079 48 L CA 0.711 55.524 54.840 -0.046 0.000 0.752 48 L CB -0.337 41.702 42.059 -0.032 0.000 0.906 48 L HN 0.066 nan 8.230 nan 0.000 0.436 49 I N -0.835 119.688 120.570 -0.078 0.000 2.315 49 I HA -0.275 3.896 4.170 0.001 0.000 0.248 49 I C 2.828 178.926 176.117 -0.031 0.000 1.117 49 I CA 1.138 62.405 61.300 -0.055 0.000 1.404 49 I CB -0.205 37.760 38.000 -0.059 0.000 1.071 49 I HN 0.227 nan 8.210 nan 0.000 0.419 50 S N 1.203 116.881 115.700 -0.037 0.000 2.368 50 S HA -0.183 4.288 4.470 0.001 0.000 0.225 50 S C 1.867 176.452 174.600 -0.025 0.000 1.030 50 S CA 1.700 59.888 58.200 -0.021 0.000 0.999 50 S CB -0.240 62.940 63.200 -0.035 0.000 0.844 50 S HN 0.404 nan 8.310 nan 0.000 0.459 51 N N 1.308 119.985 118.700 -0.038 0.000 2.120 51 N HA 0.008 4.748 4.740 0.001 0.000 0.188 51 N C 1.965 177.440 175.510 -0.058 0.000 1.024 51 N CA 1.421 54.442 53.050 -0.048 0.000 0.852 51 N CB -0.856 37.604 38.487 -0.044 0.000 1.003 51 N HN 0.354 nan 8.380 nan 0.000 0.424 52 S N 0.033 115.698 115.700 -0.058 0.000 2.368 52 S HA -0.115 4.355 4.470 0.001 0.000 0.225 52 S C 2.087 176.625 174.600 -0.102 0.000 1.030 52 S CA 1.147 59.296 58.200 -0.085 0.000 0.999 52 S CB -0.392 62.759 63.200 -0.083 0.000 0.844 52 S HN 0.387 nan 8.310 nan 0.000 0.459 53 S N 1.249 116.927 115.700 -0.036 0.000 2.368 53 S HA -0.167 4.304 4.470 0.001 0.000 0.225 53 S C 1.474 176.093 174.600 0.030 0.000 1.030 53 S CA 1.471 59.696 58.200 0.042 0.000 0.999 53 S CB -0.548 62.739 63.200 0.145 0.000 0.844 53 S HN 0.397 nan 8.310 nan 0.000 0.459 54 D N 1.333 121.735 120.400 0.003 0.000 2.117 54 D HA 0.011 4.652 4.640 0.001 0.000 0.197 54 D C 2.193 178.475 176.300 -0.030 0.000 0.987 54 D CA 1.300 55.297 54.000 -0.004 0.000 0.829 54 D CB -0.651 40.134 40.800 -0.025 0.000 0.961 54 D HN 0.490 nan 8.370 nan 0.000 0.460 55 A N 0.370 123.150 122.820 -0.067 0.000 1.930 55 A HA -0.089 4.232 4.320 0.001 0.000 0.217 55 A C 2.348 179.867 177.584 -0.108 0.000 1.175 55 A CA 0.828 52.817 52.037 -0.079 0.000 0.627 55 A CB -0.638 18.306 19.000 -0.093 0.000 0.815 55 A HN 0.194 nan 8.150 nan 0.000 0.443 56 L N -0.699 120.402 121.223 -0.203 0.000 2.072 56 L HA -0.138 4.202 4.340 0.001 0.000 0.205 56 L C 2.069 178.870 176.870 -0.115 0.000 1.079 56 L CA 1.218 55.849 54.840 -0.347 0.000 0.752 56 L CB -0.568 40.880 42.059 -1.019 0.000 0.906 56 L HN 0.249 nan 8.230 nan 0.000 0.436 57 D N 0.184 120.606 120.400 0.036 0.000 2.123 57 D HA -0.220 4.421 4.640 0.001 0.000 0.196 57 D C 2.097 178.467 176.300 0.117 0.000 0.992 57 D CA 1.230 55.334 54.000 0.172 0.000 0.833 57 D CB 0.004 40.890 40.800 0.143 0.000 0.954 57 D HN 0.211 nan 8.370 nan 0.000 0.455 58 K N 0.040 120.474 120.400 0.056 0.000 2.002 58 K HA -0.135 4.186 4.320 0.001 0.000 0.209 58 K C 2.137 178.792 176.600 0.092 0.000 1.048 58 K CA 0.668 56.998 56.287 0.072 0.000 0.930 58 K CB -0.204 32.313 32.500 0.029 0.000 0.714 58 K HN -0.012 nan 8.250 nan 0.000 0.438 59 I N 1.562 122.148 120.570 0.027 0.000 2.286 59 I HA -0.226 3.945 4.170 0.001 0.000 0.248 59 I C 2.252 178.392 176.117 0.037 0.000 1.115 59 I CA 1.325 62.628 61.300 0.005 0.000 1.392 59 I CB -0.345 37.626 38.000 -0.049 0.000 1.065 59 I HN 0.138 nan 8.210 nan 0.000 0.418 60 R N -0.079 120.464 120.500 0.071 0.000 2.080 60 R HA -0.294 4.047 4.340 0.001 0.000 0.236 60 R C 2.395 178.758 176.300 0.104 0.000 1.137 60 R CA 2.443 58.603 56.100 0.100 0.000 0.943 60 R CB -1.462 28.942 30.300 0.173 0.000 0.846 60 R HN 0.482 nan 8.270 nan 0.000 0.431 61 Y N 1.257 121.575 120.300 0.030 0.000 2.128 61 Y HA -0.147 4.403 4.550 0.001 0.000 0.284 61 Y C 1.874 177.781 175.900 0.011 0.000 1.154 61 Y CA 2.290 60.402 58.100 0.021 0.000 1.149 61 Y CB -0.177 38.295 38.460 0.020 0.000 0.976 61 Y HN 0.298 nan 8.280 nan 0.000 0.505 62 E N -0.874 119.354 120.200 0.047 0.000 2.153 62 E HA -0.194 4.156 4.350 0.001 0.000 0.194 62 E C 2.086 178.623 176.600 -0.106 0.000 0.988 62 E CA 1.756 58.129 56.400 -0.046 0.000 0.811 62 E CB -0.196 29.533 29.700 0.048 0.000 0.746 62 E HN 0.673 nan 8.360 nan 0.000 0.466 63 T N -0.906 113.606 114.554 -0.071 0.000 3.035 63 T HA -0.033 4.318 4.350 0.001 0.000 0.268 63 T C 1.881 176.527 174.700 -0.091 0.000 1.109 63 T CA 0.343 62.404 62.100 -0.064 0.000 1.119 63 T CB -0.215 68.633 68.868 -0.033 0.000 0.900 63 T HN 0.073 nan 8.240 nan 0.000 0.503 64 L N 1.753 122.887 121.223 -0.149 0.000 2.191 64 L HA -0.013 4.328 4.340 0.001 0.000 0.212 64 L C 2.949 179.729 176.870 -0.150 0.000 1.103 64 L CA 1.654 56.401 54.840 -0.155 0.000 0.769 64 L CB -0.750 41.175 42.059 -0.223 0.000 0.908 64 L HN 0.570 nan 8.230 nan 0.000 0.438 65 T N -6.240 108.209 114.554 -0.175 0.000 2.985 65 T HA 0.061 4.412 4.350 0.001 0.000 0.254 65 T C 0.432 175.085 174.700 -0.079 0.000 1.021 65 T CA -0.217 61.808 62.100 -0.124 0.000 0.957 65 T CB 0.377 69.159 68.868 -0.143 0.000 1.047 65 T HN 0.005 nan 8.240 nan 0.000 0.511 66 D N 1.421 121.777 120.400 -0.074 0.000 2.429 66 D HA 0.350 4.991 4.640 0.001 0.000 0.255 66 D C -2.422 173.853 176.300 -0.042 0.000 1.257 66 D CA -2.068 51.904 54.000 -0.046 0.000 0.890 66 D CB 1.846 42.625 40.800 -0.034 0.000 1.267 66 D HN -0.096 nan 8.370 nan 0.000 0.521 67 P HA -0.149 nan 4.420 nan 0.000 0.217 67 P C 1.422 178.706 177.300 -0.025 0.000 1.148 67 P CA 1.089 64.170 63.100 -0.031 0.000 0.828 67 P CB 0.214 31.898 31.700 -0.027 0.000 0.783 68 S N -0.819 114.867 115.700 -0.022 0.000 2.500 68 S HA -0.102 4.369 4.470 0.001 0.000 0.239 68 S C 1.651 176.238 174.600 -0.022 0.000 0.989 68 S CA 0.820 59.009 58.200 -0.018 0.000 0.951 68 S CB -0.872 62.320 63.200 -0.014 0.000 0.759 68 S HN 0.191 nan 8.310 nan 0.000 0.523 69 K N 0.601 120.984 120.400 -0.028 0.000 2.442 69 K HA 0.197 4.517 4.320 0.001 0.000 0.198 69 K C 1.174 177.749 176.600 -0.041 0.000 1.042 69 K CA 0.632 56.896 56.287 -0.037 0.000 0.958 69 K CB -0.226 32.250 32.500 -0.041 0.000 0.766 69 K HN 0.446 nan 8.250 nan 0.000 0.474 70 L N 0.606 121.811 121.223 -0.031 0.000 2.628 70 L HA 0.015 4.355 4.340 0.001 0.000 0.229 70 L C 0.664 177.521 176.870 -0.023 0.000 1.137 70 L CA -0.027 54.797 54.840 -0.027 0.000 0.909 70 L CB 0.098 42.145 42.059 -0.020 0.000 1.137 70 L HN 0.046 nan 8.230 nan 0.000 0.470 71 D N 0.128 120.515 120.400 -0.022 0.000 2.309 71 D HA -0.120 4.521 4.640 0.001 0.000 0.212 71 D C 1.960 178.250 176.300 -0.016 0.000 0.968 71 D CA 1.247 55.237 54.000 -0.017 0.000 0.882 71 D CB 0.198 40.989 40.800 -0.014 0.000 0.918 71 D HN 0.322 nan 8.370 nan 0.000 0.503 72 S N -0.697 114.989 115.700 -0.022 0.000 2.605 72 S HA 0.418 4.889 4.470 0.001 0.000 0.217 72 S C 0.924 175.514 174.600 -0.017 0.000 0.958 72 S CA 0.028 58.215 58.200 -0.021 0.000 0.919 72 S CB 0.643 63.824 63.200 -0.031 0.000 0.780 72 S HN 0.237 nan 8.310 nan 0.000 0.507 73 G N 0.775 109.565 108.800 -0.017 0.000 2.542 73 G HA2 0.104 4.064 3.960 0.001 0.000 0.391 73 G HA3 0.104 4.064 3.960 0.001 0.000 0.391 73 G C -0.274 174.616 174.900 -0.016 0.000 1.551 73 G CA -0.869 44.224 45.100 -0.013 0.000 0.946 73 G HN 0.097 nan 8.290 nan 0.000 0.662 74 K N 0.239 120.628 120.400 -0.018 0.000 2.284 74 K HA 0.099 4.419 4.320 0.001 0.000 0.198 74 K C 0.834 177.424 176.600 -0.017 0.000 1.048 74 K CA 0.247 56.525 56.287 -0.016 0.000 0.987 74 K CB 0.488 32.979 32.500 -0.015 0.000 0.800 74 K HN 0.605 nan 8.250 nan 0.000 0.486 75 E N 1.695 121.871 120.200 -0.041 0.000 2.366 75 E HA 0.061 4.412 4.350 0.001 0.000 0.266 75 E C -0.690 175.901 176.600 -0.016 0.000 1.015 75 E CA 0.182 56.534 56.400 -0.080 0.000 0.906 75 E CB 0.584 30.152 29.700 -0.219 0.000 0.979 75 E HN 0.112 nan 8.360 nan 0.000 0.443 76 L N 5.388 126.633 121.223 0.036 0.000 2.324 76 L HA 0.409 4.750 4.340 0.001 0.000 0.274 76 L C -0.123 176.869 176.870 0.202 0.000 1.012 76 L CA -0.424 54.461 54.840 0.076 0.000 0.859 76 L CB 0.159 42.279 42.059 0.101 0.000 1.224 76 L HN 0.704 nan 8.230 nan 0.000 0.429 77 H N 1.875 120.932 119.070 -0.021 0.000 2.905 77 H HA 0.740 5.296 4.556 0.001 0.000 0.280 77 H C -1.421 173.899 175.328 -0.013 0.000 1.445 77 H CA -1.183 54.886 56.048 0.035 0.000 1.165 77 H CB 1.917 31.724 29.762 0.074 0.000 1.857 77 H HN 0.256 nan 8.280 nan 0.000 0.567 78 I N 0.985 121.469 120.570 -0.144 0.000 2.533 78 I HA 0.270 4.441 4.170 0.001 0.000 0.290 78 I C -1.038 174.924 176.117 -0.258 0.000 1.056 78 I CA -0.524 60.639 61.300 -0.228 0.000 1.057 78 I CB 2.050 40.005 38.000 -0.076 0.000 1.240 78 I HN 0.573 nan 8.210 nan 0.000 0.423 79 N N 6.442 124.962 118.700 -0.300 0.000 2.321 79 N HA 0.638 5.379 4.740 0.001 0.000 0.299 79 N C -1.373 174.000 175.510 -0.227 0.000 1.048 79 N CA -0.740 52.172 53.050 -0.230 0.000 0.836 79 N CB 2.213 40.488 38.487 -0.354 0.000 1.269 79 N HN 0.328 nan 8.380 nan 0.000 0.486 80 L N 3.733 124.861 121.223 -0.158 0.000 2.316 80 L HA 0.537 4.878 4.340 0.001 0.000 0.280 80 L C -0.836 175.928 176.870 -0.177 0.000 1.006 80 L CA -0.506 54.259 54.840 -0.124 0.000 0.836 80 L CB 1.052 43.094 42.059 -0.028 0.000 1.221 80 L HN 0.436 nan 8.230 nan 0.000 0.418 81 I N 5.658 126.080 120.570 -0.247 0.000 2.390 81 I HA 0.374 4.545 4.170 0.001 0.000 0.283 81 I C -2.289 173.777 176.117 -0.085 0.000 1.016 81 I CA -1.728 59.423 61.300 -0.247 0.000 1.151 81 I CB 1.931 39.663 38.000 -0.446 0.000 1.293 81 I HN 0.318 nan 8.210 nan 0.000 0.458 82 P HA 0.246 nan 4.420 nan 0.000 0.290 82 P C -1.196 176.118 177.300 0.023 0.000 1.275 82 P CA -0.598 62.514 63.100 0.021 0.000 0.841 82 P CB 1.806 33.537 31.700 0.052 0.000 1.042 83 N N 2.232 120.941 118.700 0.014 0.000 2.594 83 N HA 0.097 4.837 4.740 0.001 0.000 0.280 83 N C 0.501 176.023 175.510 0.019 0.000 1.156 83 N CA -0.274 52.787 53.050 0.018 0.000 0.831 83 N CB 1.187 39.678 38.487 0.007 0.000 1.379 83 N HN 0.181 nan 8.380 nan 0.000 0.536 84 K N 1.454 121.869 120.400 0.025 0.000 2.148 84 K HA -0.115 4.206 4.320 0.001 0.000 0.204 84 K C 1.146 177.760 176.600 0.024 0.000 1.050 84 K CA 1.387 57.688 56.287 0.024 0.000 0.942 84 K CB 0.343 32.856 32.500 0.022 0.000 0.724 84 K HN 0.426 nan 8.250 nan 0.000 0.446 85 Q N 0.816 120.631 119.800 0.026 0.000 2.124 85 Q HA -0.134 4.206 4.340 0.001 0.000 0.202 85 Q C 1.036 177.055 176.000 0.032 0.000 0.977 85 Q CA 1.474 57.294 55.803 0.027 0.000 0.850 85 Q CB 0.120 28.875 28.738 0.027 0.000 0.901 85 Q HN 0.263 nan 8.270 nan 0.000 0.429 86 D N -0.947 119.472 120.400 0.032 0.000 2.349 86 D HA 0.060 4.700 4.640 0.001 0.000 0.214 86 D C -0.223 176.105 176.300 0.047 0.000 1.063 86 D CA -0.011 54.015 54.000 0.044 0.000 0.847 86 D CB 0.216 41.039 40.800 0.038 0.000 0.933 86 D HN 0.109 nan 8.370 nan 0.000 0.513 87 R N 1.198 121.717 120.500 0.031 0.000 3.264 87 R HA -0.165 4.175 4.340 0.001 0.000 0.251 87 R C -0.983 175.319 176.300 0.003 0.000 0.971 87 R CA 0.932 57.049 56.100 0.027 0.000 0.658 87 R CB -2.162 28.163 30.300 0.043 0.000 1.095 87 R HN 0.330 nan 8.270 nan 0.000 0.443 88 T N -1.860 112.675 114.554 -0.031 0.000 2.906 88 T HA 0.663 5.014 4.350 0.001 0.000 0.295 88 T C -0.634 174.027 174.700 -0.065 0.000 1.061 88 T CA -1.134 60.905 62.100 -0.102 0.000 1.000 88 T CB 2.299 71.050 68.868 -0.195 0.000 1.103 88 T HN 0.165 nan 8.240 nan 0.000 0.486 89 L N 1.572 122.751 121.223 -0.075 0.000 2.372 89 L HA 0.688 5.029 4.340 0.001 0.000 0.274 89 L C -0.713 176.120 176.870 -0.061 0.000 0.988 89 L CA -0.067 54.757 54.840 -0.026 0.000 0.833 89 L CB 1.902 43.992 42.059 0.051 0.000 1.236 89 L HN 0.957 nan 8.230 nan 0.000 0.410 90 T N 6.120 120.625 114.554 -0.082 0.000 2.797 90 T HA 0.635 4.986 4.350 0.001 0.000 0.279 90 T C -0.444 174.195 174.700 -0.102 0.000 0.991 90 T CA -0.076 61.965 62.100 -0.098 0.000 0.979 90 T CB 1.008 69.800 68.868 -0.127 0.000 0.943 90 T HN 0.333 nan 8.240 nan 0.000 0.444 91 I N 3.612 124.137 120.570 -0.075 0.000 2.330 91 I HA 0.370 4.541 4.170 0.001 0.000 0.289 91 I C -0.351 175.706 176.117 -0.099 0.000 1.001 91 I CA -0.459 60.792 61.300 -0.083 0.000 1.193 91 I CB 1.395 39.369 38.000 -0.045 0.000 1.345 91 I HN 0.318 nan 8.210 nan 0.000 0.461 92 V N 5.825 125.651 119.914 -0.148 0.000 2.459 92 V HA 0.614 4.734 4.120 0.001 0.000 0.295 92 V C -0.646 175.343 176.094 -0.175 0.000 1.029 92 V CA -0.584 61.624 62.300 -0.153 0.000 0.874 92 V CB 1.806 33.513 31.823 -0.193 0.000 0.985 92 V HN 0.862 nan 8.190 nan 0.000 0.438 93 D N 1.324 121.644 120.400 -0.134 0.000 2.547 93 D HA 0.505 5.146 4.640 0.001 0.000 0.231 93 D C 0.057 176.305 176.300 -0.088 0.000 1.099 93 D CA -0.469 53.448 54.000 -0.138 0.000 0.901 93 D CB 2.024 42.744 40.800 -0.132 0.000 1.478 93 D HN 0.484 nan 8.370 nan 0.000 0.471 94 T N -1.439 113.082 114.554 -0.055 0.000 3.242 94 T HA 0.544 4.895 4.350 0.001 0.000 0.253 94 T C 0.872 175.531 174.700 -0.069 0.000 0.946 94 T CA -0.528 61.564 62.100 -0.014 0.000 0.944 94 T CB -0.239 68.680 68.868 0.085 0.000 1.122 94 T HN 0.545 nan 8.240 nan 0.000 0.546 95 G N 0.815 109.553 108.800 -0.103 0.000 2.516 95 G HA2 0.447 4.408 3.960 0.001 0.000 0.276 95 G HA3 0.447 4.408 3.960 0.001 0.000 0.276 95 G C 0.845 175.687 174.900 -0.098 0.000 1.390 95 G CA -0.774 44.253 45.100 -0.121 0.000 1.050 95 G HN 0.431 nan 8.290 nan 0.000 0.519 96 I N -0.244 120.271 120.570 -0.092 0.000 2.567 96 I HA 0.139 4.309 4.170 0.001 0.000 0.257 96 I C 1.377 177.428 176.117 -0.110 0.000 1.184 96 I CA 1.586 62.814 61.300 -0.119 0.000 1.451 96 I CB -0.490 37.474 38.000 -0.061 0.000 1.089 96 I HN 0.971 nan 8.210 nan 0.000 0.441 97 G N 0.692 109.474 108.800 -0.029 0.000 2.829 97 G HA2 -0.249 3.712 3.960 0.001 0.000 0.628 97 G HA3 -0.249 3.712 3.960 0.001 0.000 0.628 97 G C -0.520 174.465 174.900 0.142 0.000 1.412 97 G CA -0.261 44.860 45.100 0.034 0.000 0.864 97 G HN 0.226 nan 8.290 nan 0.000 0.544 98 M N 1.077 120.739 119.600 0.104 0.000 2.456 98 M HA 0.516 4.996 4.480 0.001 0.000 0.324 98 M C 0.894 177.226 176.300 0.053 0.000 1.124 98 M CA -0.458 54.864 55.300 0.036 0.000 0.959 98 M CB 2.381 34.924 32.600 -0.095 0.000 1.692 98 M HN 1.002 nan 8.290 nan 0.000 0.444 99 T N -1.869 112.631 114.554 -0.090 0.000 2.816 99 T HA 0.291 4.642 4.350 0.001 0.000 0.282 99 T C 0.881 175.486 174.700 -0.158 0.000 0.993 99 T CA -0.739 61.302 62.100 -0.098 0.000 0.994 99 T CB 1.420 70.141 68.868 -0.245 0.000 1.025 99 T HN 0.802 nan 8.240 nan 0.000 0.529 100 K N 0.139 120.386 120.400 -0.254 0.000 2.147 100 K HA -0.056 4.265 4.320 0.001 0.000 0.205 100 K C 2.416 178.835 176.600 -0.301 0.000 1.049 100 K CA 1.120 57.070 56.287 -0.562 0.000 0.936 100 K CB -0.778 31.314 32.500 -0.680 0.000 0.722 100 K HN 0.722 nan 8.250 nan 0.000 0.446 101 A N 1.458 124.160 122.820 -0.197 0.000 1.933 101 A HA -0.188 4.133 4.320 0.001 0.000 0.218 101 A C 1.617 179.109 177.584 -0.154 0.000 1.175 101 A CA 1.881 53.829 52.037 -0.147 0.000 0.628 101 A CB -0.419 18.515 19.000 -0.110 0.000 0.814 101 A HN 0.348 nan 8.150 nan 0.000 0.444 102 D N 0.161 120.456 120.400 -0.175 0.000 2.097 102 D HA -0.107 4.534 4.640 0.001 0.000 0.197 102 D C 2.001 178.168 176.300 -0.221 0.000 0.984 102 D CA 1.120 55.011 54.000 -0.180 0.000 0.826 102 D CB -0.333 40.355 40.800 -0.185 0.000 0.973 102 D HN 0.458 nan 8.370 nan 0.000 0.460 103 L N 0.419 121.495 121.223 -0.245 0.000 2.046 103 L HA -0.129 4.212 4.340 0.001 0.000 0.208 103 L C 2.498 179.248 176.870 -0.199 0.000 1.077 103 L CA 0.878 55.560 54.840 -0.264 0.000 0.747 103 L CB -0.243 41.713 42.059 -0.171 0.000 0.896 103 L HN 0.022 nan 8.230 nan 0.000 0.432 104 I N -1.100 119.353 120.570 -0.195 0.000 2.585 104 I HA -0.126 4.045 4.170 0.001 0.000 0.254 104 I C 1.518 177.591 176.117 -0.072 0.000 1.129 104 I CA 1.261 62.441 61.300 -0.201 0.000 1.455 104 I CB 0.004 37.787 38.000 -0.361 0.000 1.111 104 I HN 0.306 nan 8.210 nan 0.000 0.433 105 N N -0.826 117.827 118.700 -0.078 0.000 2.663 105 N HA 0.045 4.786 4.740 0.001 0.000 0.250 105 N C 1.375 176.865 175.510 -0.034 0.000 1.043 105 N CA -0.094 52.939 53.050 -0.028 0.000 0.929 105 N CB 0.217 38.691 38.487 -0.021 0.000 1.665 105 N HN 0.015 nan 8.380 nan 0.000 0.484 106 N N 1.576 120.237 118.700 -0.065 0.000 2.036 106 N HA -0.124 4.616 4.740 0.001 0.000 0.195 106 N C 1.450 176.922 175.510 -0.064 0.000 1.037 106 N CA 1.174 54.187 53.050 -0.063 0.000 0.855 106 N CB -0.496 37.940 38.487 -0.084 0.000 1.033 106 N HN 0.096 nan 8.380 nan 0.000 0.423 107 L N 0.712 121.872 121.223 -0.106 0.000 2.046 107 L HA -0.010 4.330 4.340 0.001 0.000 0.208 107 L C 2.466 179.320 176.870 -0.027 0.000 1.077 107 L CA 1.551 56.323 54.840 -0.114 0.000 0.747 107 L CB -1.504 40.412 42.059 -0.238 0.000 0.896 107 L HN 0.223 nan 8.230 nan 0.000 0.432 108 G N -1.992 106.811 108.800 0.004 0.000 2.408 108 G HA2 -0.214 3.747 3.960 0.001 0.000 0.217 108 G HA3 -0.214 3.747 3.960 0.001 0.000 0.217 108 G C 1.580 176.524 174.900 0.073 0.000 1.150 108 G CA 1.191 46.346 45.100 0.091 0.000 0.776 108 G HN 0.365 nan 8.290 nan 0.000 0.542 109 T N 0.911 115.489 114.554 0.040 0.000 2.708 109 T HA -0.083 4.268 4.350 0.001 0.000 0.266 109 T C 2.235 176.954 174.700 0.032 0.000 1.037 109 T CA 1.001 63.121 62.100 0.034 0.000 1.146 109 T CB -0.132 68.746 68.868 0.017 0.000 0.865 109 T HN 0.249 nan 8.240 nan 0.000 0.435 110 I N 0.828 121.411 120.570 0.021 0.000 2.315 110 I HA -0.111 4.060 4.170 0.001 0.000 0.248 110 I C 2.506 178.653 176.117 0.050 0.000 1.117 110 I CA 1.013 62.327 61.300 0.023 0.000 1.404 110 I CB -0.301 37.700 38.000 0.001 0.000 1.071 110 I HN 0.213 nan 8.210 nan 0.000 0.419 111 A N 0.441 123.307 122.820 0.075 0.000 2.067 111 A HA -0.233 4.088 4.320 0.001 0.000 0.219 111 A C 2.304 179.942 177.584 0.089 0.000 1.158 111 A CA 1.457 53.570 52.037 0.127 0.000 0.661 111 A CB -0.487 18.659 19.000 0.242 0.000 0.801 111 A HN 0.450 nan 8.150 nan 0.000 0.452 112 K N 0.561 120.999 120.400 0.064 0.000 2.002 112 K HA -0.178 4.143 4.320 0.001 0.000 0.209 112 K C 2.365 178.993 176.600 0.046 0.000 1.048 112 K CA 1.926 58.239 56.287 0.044 0.000 0.930 112 K CB -0.191 32.334 32.500 0.042 0.000 0.714 112 K HN 0.624 nan 8.250 nan 0.000 0.438 113 S N -0.543 115.189 115.700 0.054 0.000 2.387 113 S HA -0.051 4.419 4.470 0.001 0.000 0.226 113 S C 2.194 176.849 174.600 0.093 0.000 1.026 113 S CA 0.937 59.174 58.200 0.061 0.000 0.972 113 S CB -0.663 62.570 63.200 0.055 0.000 0.814 113 S HN 0.453 nan 8.310 nan 0.000 0.477 114 G N 1.395 110.260 108.800 0.109 0.000 2.422 114 G HA2 -0.132 3.829 3.960 0.001 0.000 0.218 114 G HA3 -0.132 3.829 3.960 0.001 0.000 0.218 114 G C 1.468 176.467 174.900 0.166 0.000 1.146 114 G CA 1.411 46.612 45.100 0.168 0.000 0.769 114 G HN 0.544 nan 8.290 nan 0.000 0.547 115 T N 0.301 114.920 114.554 0.107 0.000 2.708 115 T HA -0.079 4.271 4.350 0.001 0.000 0.266 115 T C 2.214 176.937 174.700 0.038 0.000 1.037 115 T CA 1.513 63.662 62.100 0.081 0.000 1.146 115 T CB -0.146 68.725 68.868 0.005 0.000 0.865 115 T HN 0.407 nan 8.240 nan 0.000 0.435 116 K N 1.165 121.581 120.400 0.026 0.000 2.009 116 K HA -0.110 4.211 4.320 0.001 0.000 0.210 116 K C 2.531 179.125 176.600 -0.009 0.000 1.049 116 K CA 1.464 57.751 56.287 -0.001 0.000 0.929 116 K CB -0.408 32.102 32.500 0.017 0.000 0.714 116 K HN 0.262 nan 8.250 nan 0.000 0.440 117 A N 0.959 123.813 122.820 0.057 0.000 1.883 117 A HA -0.194 4.127 4.320 0.001 0.000 0.217 117 A C 2.042 179.534 177.584 -0.153 0.000 1.186 117 A CA 1.580 53.678 52.037 0.102 0.000 0.624 117 A CB -0.923 18.279 19.000 0.337 0.000 0.822 117 A HN 0.557 nan 8.150 nan 0.000 0.444 118 F N 0.371 119.951 119.950 -0.616 0.000 2.102 118 F HA -0.195 4.333 4.527 0.001 0.000 0.298 118 F C 2.269 177.712 175.800 -0.596 0.000 1.105 118 F CA 1.789 59.069 58.000 -1.200 0.000 1.239 118 F CB -0.397 38.132 39.000 -0.785 0.000 0.991 118 F HN 0.102 nan 8.300 nan 0.000 0.474 119 M N 0.457 119.810 119.600 -0.413 0.000 2.080 119 M HA -0.231 4.250 4.480 0.001 0.000 0.260 119 M C 2.069 178.181 176.300 -0.314 0.000 1.068 119 M CA 1.821 56.879 55.300 -0.403 0.000 1.109 119 M CB -1.551 30.918 32.600 -0.219 0.000 1.342 119 M HN 0.273 nan 8.290 nan 0.000 0.405 120 E N 0.244 120.322 120.200 -0.202 0.000 2.110 120 E HA -0.120 4.230 4.350 0.001 0.000 0.193 120 E C 2.085 178.612 176.600 -0.121 0.000 0.988 120 E CA 1.268 57.594 56.400 -0.122 0.000 0.804 120 E CB -0.224 29.445 29.700 -0.051 0.000 0.745 120 E HN 0.533 nan 8.360 nan 0.000 0.458 121 A N 1.385 124.108 122.820 -0.162 0.000 1.930 121 A HA -0.119 4.201 4.320 0.001 0.000 0.217 121 A C 2.213 179.713 177.584 -0.140 0.000 1.175 121 A CA 0.856 52.847 52.037 -0.076 0.000 0.627 121 A CB -0.550 18.460 19.000 0.017 0.000 0.815 121 A HN 0.115 nan 8.150 nan 0.000 0.443 122 L N -0.342 120.688 121.223 -0.322 0.000 2.046 122 L HA -0.261 4.080 4.340 0.001 0.000 0.208 122 L C 2.879 179.641 176.870 -0.180 0.000 1.077 122 L CA 1.823 56.474 54.840 -0.314 0.000 0.747 122 L CB -0.553 41.188 42.059 -0.531 0.000 0.896 122 L HN 0.698 nan 8.230 nan 0.000 0.432 123 Q N 0.259 119.960 119.800 -0.165 0.000 2.436 123 Q HA -0.061 4.280 4.340 0.001 0.000 0.209 123 Q C 1.624 177.587 176.000 -0.062 0.000 0.965 123 Q CA 1.479 57.221 55.803 -0.102 0.000 0.910 123 Q CB -0.262 28.419 28.738 -0.095 0.000 0.980 123 Q HN 0.329 nan 8.270 nan 0.000 0.491 124 A N -0.374 122.413 122.820 -0.055 0.000 2.275 124 A HA 0.594 4.915 4.320 0.001 0.000 0.212 124 A C 1.571 179.152 177.584 -0.004 0.000 1.201 124 A CA 0.433 52.459 52.037 -0.019 0.000 0.843 124 A CB -0.145 18.854 19.000 -0.001 0.000 0.873 124 A HN 0.763 nan 8.150 nan 0.000 0.492 125 G N -2.045 106.747 108.800 -0.014 0.000 2.336 125 G HA2 0.192 4.153 3.960 0.001 0.000 0.194 125 G HA3 0.192 4.153 3.960 0.001 0.000 0.194 125 G C 0.566 175.479 174.900 0.021 0.000 0.999 125 G CA 0.066 45.170 45.100 0.007 0.000 0.669 125 G HN 1.360 nan 8.290 nan 0.000 0.482 126 A N 0.757 123.590 122.820 0.023 0.000 2.366 126 A HA 0.556 4.877 4.320 0.001 0.000 0.250 126 A C 0.457 178.057 177.584 0.026 0.000 1.099 126 A CA 0.842 52.919 52.037 0.066 0.000 0.794 126 A CB 0.172 19.253 19.000 0.135 0.000 1.056 126 A HN 0.884 nan 8.150 nan 0.000 0.499 127 D N -1.035 119.411 120.400 0.077 0.000 2.493 127 D HA 0.333 4.973 4.640 0.001 0.000 0.239 127 D C 0.730 177.054 176.300 0.040 0.000 1.049 127 D CA -0.620 53.396 54.000 0.026 0.000 1.008 127 D CB 0.973 41.828 40.800 0.092 0.000 1.398 127 D HN 0.310 nan 8.370 nan 0.000 0.513 128 I N 0.570 121.020 120.570 -0.201 0.000 2.399 128 I HA -0.312 3.859 4.170 0.001 0.000 0.254 128 I C 2.467 178.527 176.117 -0.096 0.000 1.146 128 I CA 1.727 62.905 61.300 -0.203 0.000 1.412 128 I CB -0.362 37.120 38.000 -0.863 0.000 1.076 128 I HN 0.457 nan 8.210 nan 0.000 0.432 129 S N 0.804 116.486 115.700 -0.031 0.000 2.469 129 S HA -0.131 4.340 4.470 0.001 0.000 0.238 129 S C 1.726 176.362 174.600 0.060 0.000 0.998 129 S CA 0.882 59.136 58.200 0.090 0.000 0.957 129 S CB -0.423 62.884 63.200 0.178 0.000 0.764 129 S HN 0.475 nan 8.310 nan 0.000 0.514 130 M N 0.726 120.407 119.600 0.135 0.000 2.563 130 M HA 0.380 4.860 4.480 0.001 0.000 0.231 130 M C 1.703 178.104 176.300 0.169 0.000 1.136 130 M CA 0.088 55.495 55.300 0.178 0.000 1.026 130 M CB -0.332 32.452 32.600 0.306 0.000 1.597 130 M HN 0.327 nan 8.290 nan 0.000 0.495 131 I N 0.743 121.250 120.570 -0.104 0.000 2.315 131 I HA -0.234 3.936 4.170 0.001 0.000 0.251 131 I C 2.082 178.056 176.117 -0.238 0.000 1.125 131 I CA 1.573 62.488 61.300 -0.642 0.000 1.392 131 I CB -0.081 37.496 38.000 -0.704 0.000 1.065 131 I HN 0.383 nan 8.210 nan 0.000 0.424 132 G N -0.302 108.422 108.800 -0.127 0.000 2.443 132 G HA2 -0.226 3.735 3.960 0.001 0.000 0.219 132 G HA3 -0.226 3.735 3.960 0.001 0.000 0.219 132 G C 1.410 176.240 174.900 -0.117 0.000 1.131 132 G CA 0.288 45.327 45.100 -0.102 0.000 0.775 132 G HN 0.531 nan 8.290 nan 0.000 0.547 133 Q N -0.817 118.877 119.800 -0.175 0.000 2.515 133 Q HA 0.105 4.446 4.340 0.001 0.000 0.212 133 Q C 0.813 176.446 176.000 -0.612 0.000 0.970 133 Q CA 0.362 55.936 55.803 -0.381 0.000 0.941 133 Q CB 0.000 28.449 28.738 -0.482 0.000 0.998 133 Q HN 0.629 nan 8.270 nan 0.000 0.518 134 F N -1.313 118.573 119.950 -0.107 0.000 2.682 134 F HA 0.320 4.847 4.527 0.001 0.000 0.308 134 F C 1.369 177.130 175.800 -0.065 0.000 1.093 134 F CA 0.142 58.100 58.000 -0.069 0.000 1.244 134 F CB 0.990 39.947 39.000 -0.072 0.000 1.052 134 F HN 0.042 nan 8.300 nan 0.000 0.573 135 G N 0.974 109.784 108.800 0.017 0.000 2.155 135 G HA2 -0.287 3.674 3.960 0.001 0.000 0.257 135 G HA3 -0.287 3.674 3.960 0.001 0.000 0.257 135 G C 0.548 175.464 174.900 0.027 0.000 0.983 135 G CA 0.583 45.686 45.100 0.005 0.000 0.676 135 G HN 0.637 nan 8.290 nan 0.000 0.528 136 V N -2.597 117.339 119.914 0.037 0.000 2.988 136 V HA 0.707 4.828 4.120 0.001 0.000 0.356 136 V C 1.837 177.956 176.094 0.041 0.000 1.380 136 V CA 0.915 63.280 62.300 0.109 0.000 1.184 136 V CB 0.063 32.035 31.823 0.249 0.000 1.204 136 V HN 0.776 nan 8.190 nan 0.000 0.530 137 G N 0.644 109.418 108.800 -0.044 0.000 2.462 137 G HA2 -0.287 3.674 3.960 0.001 0.000 0.220 137 G HA3 -0.287 3.674 3.960 0.001 0.000 0.220 137 G C 1.105 175.961 174.900 -0.072 0.000 1.121 137 G CA 1.225 46.283 45.100 -0.071 0.000 0.758 137 G HN 0.619 nan 8.290 nan 0.000 0.559 138 F N 1.196 120.985 119.950 -0.269 0.000 2.120 138 F HA -0.182 4.345 4.527 0.001 0.000 0.300 138 F C 2.245 177.877 175.800 -0.280 0.000 1.095 138 F CA 1.233 59.019 58.000 -0.357 0.000 1.249 138 F CB -0.303 38.342 39.000 -0.592 0.000 0.995 138 F HN 0.237 nan 8.300 nan 0.000 0.480 139 Y N 0.554 120.820 120.300 -0.056 0.000 2.569 139 Y HA -0.132 4.419 4.550 0.001 0.000 0.293 139 Y C 2.801 178.683 175.900 -0.031 0.000 1.144 139 Y CA 0.895 58.975 58.100 -0.032 0.000 1.321 139 Y CB -1.542 36.950 38.460 0.053 0.000 0.982 139 Y HN 0.238 nan 8.280 nan 0.000 0.558 140 S N -0.428 115.272 115.700 -0.000 0.000 2.507 140 S HA -0.134 4.337 4.470 0.001 0.000 0.235 140 S C 2.207 176.779 174.600 -0.046 0.000 0.988 140 S CA 0.531 58.742 58.200 0.017 0.000 0.944 140 S CB -0.559 62.647 63.200 0.009 0.000 0.762 140 S HN 0.385 nan 8.310 nan 0.000 0.526 141 A N 0.745 123.426 122.820 -0.231 0.000 2.024 141 A HA -0.013 4.308 4.320 0.001 0.000 0.220 141 A C 1.676 178.972 177.584 -0.480 0.000 1.164 141 A CA 1.129 52.921 52.037 -0.409 0.000 0.643 141 A CB -1.056 17.541 19.000 -0.672 0.000 0.806 141 A HN 0.658 nan 8.150 nan 0.000 0.451 142 Y N -0.231 119.982 120.300 -0.146 0.000 2.578 142 Y HA 0.116 4.667 4.550 0.001 0.000 0.297 142 Y C 1.759 177.615 175.900 -0.074 0.000 1.176 142 Y CA 0.296 58.348 58.100 -0.079 0.000 1.315 142 Y CB -0.340 38.111 38.460 -0.015 0.000 1.031 142 Y HN 0.221 nan 8.280 nan 0.000 0.524 143 L N -0.861 120.346 121.223 -0.028 0.000 2.156 143 L HA -0.100 4.240 4.340 0.001 0.000 0.208 143 L C 1.849 178.651 176.870 -0.113 0.000 1.095 143 L CA 1.097 55.930 54.840 -0.011 0.000 0.770 143 L CB -0.142 41.939 42.059 0.037 0.000 0.914 143 L HN 0.279 nan 8.230 nan 0.000 0.439 144 V N -5.337 114.393 119.914 -0.306 0.000 3.548 144 V HA 0.495 4.615 4.120 0.001 0.000 0.279 144 V C 0.593 176.521 176.094 -0.277 0.000 1.446 144 V CA -0.056 62.034 62.300 -0.350 0.000 1.023 144 V CB 0.177 31.547 31.823 -0.755 0.000 0.820 144 V HN 0.076 nan 8.190 nan 0.000 0.438 145 A N 1.432 124.077 122.820 -0.293 0.000 2.330 145 A HA 0.683 5.003 4.320 0.001 0.000 0.327 145 A C 0.902 178.448 177.584 -0.064 0.000 1.155 145 A CA 0.154 52.065 52.037 -0.209 0.000 0.803 145 A CB 1.207 20.011 19.000 -0.327 0.000 1.208 145 A HN 0.546 nan 8.150 nan 0.000 0.477 146 E N 1.678 121.894 120.200 0.026 0.000 2.299 146 E HA 0.047 4.398 4.350 0.001 0.000 0.193 146 E C 0.454 177.146 176.600 0.153 0.000 0.998 146 E CA 0.760 57.219 56.400 0.098 0.000 0.851 146 E CB 0.188 29.930 29.700 0.070 0.000 0.795 146 E HN 0.486 nan 8.360 nan 0.000 0.492 147 K N 0.400 120.875 120.400 0.126 0.000 2.527 147 K HA 0.421 4.742 4.320 0.001 0.000 0.260 147 K C -1.973 174.756 176.600 0.214 0.000 0.937 147 K CA -0.767 55.621 56.287 0.169 0.000 0.826 147 K CB 2.702 35.201 32.500 -0.002 0.000 1.359 147 K HN -0.030 nan 8.250 nan 0.000 0.434 148 V N 2.297 122.370 119.914 0.266 0.000 2.588 148 V HA 0.457 4.577 4.120 0.001 0.000 0.304 148 V C -0.891 175.481 176.094 0.463 0.000 1.042 148 V CA -0.678 61.800 62.300 0.296 0.000 0.877 148 V CB 2.019 33.948 31.823 0.177 0.000 0.996 148 V HN 0.875 nan 8.190 nan 0.000 0.425 149 T N 4.005 118.814 114.554 0.426 0.000 2.792 149 T HA 0.616 4.966 4.350 0.001 0.000 0.280 149 T C -0.545 174.384 174.700 0.383 0.000 0.990 149 T CA -0.437 61.914 62.100 0.418 0.000 0.960 149 T CB 1.671 70.766 68.868 0.378 0.000 0.939 149 T HN 0.343 nan 8.240 nan 0.000 0.439 150 V N 5.147 125.345 119.914 0.474 0.000 2.378 150 V HA 0.452 4.572 4.120 0.001 0.000 0.288 150 V C -0.514 175.721 176.094 0.234 0.000 1.016 150 V CA -0.918 61.557 62.300 0.293 0.000 0.840 150 V CB 1.338 33.265 31.823 0.174 0.000 0.994 150 V HN 0.734 nan 8.190 nan 0.000 0.431 151 I N 3.996 124.654 120.570 0.146 0.000 2.354 151 I HA 0.606 4.777 4.170 0.001 0.000 0.292 151 I C 0.205 176.373 176.117 0.084 0.000 0.989 151 I CA 0.122 61.497 61.300 0.125 0.000 1.188 151 I CB 1.421 39.473 38.000 0.088 0.000 1.342 151 I HN 0.638 nan 8.210 nan 0.000 0.457 152 T N 5.358 119.974 114.554 0.103 0.000 2.894 152 T HA 0.601 4.951 4.350 0.001 0.000 0.309 152 T C -1.233 173.525 174.700 0.097 0.000 1.208 152 T CA -0.644 61.502 62.100 0.077 0.000 1.016 152 T CB 1.886 70.787 68.868 0.056 0.000 1.192 152 T HN 0.580 nan 8.240 nan 0.000 0.491 153 K N 2.318 122.761 120.400 0.071 0.000 2.601 153 K HA 0.492 4.813 4.320 0.001 0.000 0.249 153 K C -1.694 174.958 176.600 0.087 0.000 0.966 153 K CA -0.609 55.719 56.287 0.067 0.000 0.827 153 K CB 0.933 33.442 32.500 0.016 0.000 1.178 153 K HN 0.768 nan 8.250 nan 0.000 0.437 154 H N 2.753 121.845 119.070 0.036 0.000 2.502 154 H HA 0.413 4.970 4.556 0.001 0.000 0.338 154 H C 0.751 176.091 175.328 0.019 0.000 1.155 154 H CA -0.342 55.721 56.048 0.026 0.000 1.237 154 H CB 1.237 31.023 29.762 0.040 0.000 1.534 154 H HN 0.678 nan 8.280 nan 0.000 0.523 155 N N 1.645 120.242 118.700 -0.171 0.000 2.060 155 N HA -0.175 4.565 4.740 0.001 0.000 0.195 155 N C -0.110 175.461 175.510 0.102 0.000 1.028 155 N CA 1.589 54.620 53.050 -0.032 0.000 0.861 155 N CB 0.042 38.465 38.487 -0.106 0.000 1.029 155 N HN 0.681 nan 8.380 nan 0.000 0.428 156 D N 0.433 120.980 120.400 0.245 0.000 2.738 156 D HA 0.151 4.792 4.640 0.001 0.000 0.246 156 D C -0.421 175.960 176.300 0.135 0.000 1.270 156 D CA 0.035 54.127 54.000 0.153 0.000 0.833 156 D CB 0.402 41.280 40.800 0.131 0.000 1.040 156 D HN 0.155 nan 8.370 nan 0.000 0.487 157 D N 0.156 120.643 120.400 0.145 0.000 2.626 157 D HA 0.205 4.845 4.640 0.001 0.000 0.278 157 D C -0.332 175.993 176.300 0.041 0.000 1.211 157 D CA -0.413 53.667 54.000 0.133 0.000 0.903 157 D CB 1.987 42.919 40.800 0.221 0.000 1.408 157 D HN -0.176 nan 8.370 nan 0.000 0.454 158 E N -0.022 120.129 120.200 -0.083 0.000 2.351 158 E HA 0.216 4.567 4.350 0.001 0.000 0.255 158 E C -0.245 176.061 176.600 -0.490 0.000 1.188 158 E CA -0.533 55.682 56.400 -0.308 0.000 0.940 158 E CB 0.886 30.333 29.700 -0.421 0.000 1.094 158 E HN 0.210 nan 8.360 nan 0.000 0.474 159 Q N 1.028 120.587 119.800 -0.402 0.000 2.279 159 Q HA 0.184 4.525 4.340 0.001 0.000 0.256 159 Q C -1.635 174.133 176.000 -0.388 0.000 0.937 159 Q CA -0.159 55.487 55.803 -0.262 0.000 0.933 159 Q CB 0.428 29.100 28.738 -0.110 0.000 1.189 159 Q HN 0.366 nan 8.270 nan 0.000 0.417 160 Y N 0.898 121.239 120.300 0.070 0.000 2.549 160 Y HA 0.678 5.228 4.550 0.001 0.000 0.339 160 Y C -0.243 175.728 175.900 0.118 0.000 1.053 160 Y CA -1.045 57.111 58.100 0.094 0.000 1.105 160 Y CB 2.160 40.681 38.460 0.101 0.000 1.258 160 Y HN 0.654 nan 8.280 nan 0.000 0.478 161 A N 1.891 124.910 122.820 0.331 0.000 2.310 161 A HA 0.487 4.808 4.320 0.001 0.000 0.304 161 A C -1.761 176.029 177.584 0.343 0.000 1.231 161 A CA -0.531 51.673 52.037 0.278 0.000 0.799 161 A CB 0.091 19.207 19.000 0.195 0.000 1.162 161 A HN 0.840 nan 8.150 nan 0.000 0.486 162 W N 2.218 123.611 121.300 0.155 0.000 2.512 162 W HA 0.680 5.340 4.660 0.002 0.000 0.335 162 W C -0.205 176.431 176.519 0.194 0.000 1.088 162 W CA -0.204 57.239 57.345 0.163 0.000 1.236 162 W CB 0.958 30.466 29.460 0.081 0.000 1.307 162 W HN 0.735 nan 8.180 nan 0.000 0.567 163 E N 3.386 123.349 120.200 -0.395 0.000 2.363 163 E HA 0.465 4.816 4.350 0.001 0.000 0.281 163 E C -1.864 174.327 176.600 -0.682 0.000 0.953 163 E CA -0.621 55.569 56.400 -0.349 0.000 0.778 163 E CB 2.039 31.705 29.700 -0.056 0.000 1.220 163 E HN 0.283 nan 8.360 nan 0.000 0.431 164 S N 1.491 116.984 115.700 -0.345 0.000 2.548 164 S HA 0.340 4.810 4.470 0.001 0.000 0.278 164 S C -1.064 173.680 174.600 0.241 0.000 1.150 164 S CA -0.497 57.660 58.200 -0.071 0.000 0.907 164 S CB 1.617 64.817 63.200 0.001 0.000 1.108 164 S HN 0.329 nan 8.310 nan 0.000 0.459 165 S N 2.753 118.562 115.700 0.183 0.000 2.588 165 S HA 0.648 5.119 4.470 0.001 0.000 0.245 165 S C 0.802 175.495 174.600 0.154 0.000 1.021 165 S CA 0.254 58.583 58.200 0.216 0.000 1.006 165 S CB -0.098 63.164 63.200 0.103 0.000 0.830 165 S HN 1.628 nan 8.310 nan 0.000 0.468 166 A N 1.254 124.144 122.820 0.116 0.000 5.570 166 A HA 0.108 4.429 4.320 0.001 0.000 0.277 166 A C 1.448 179.094 177.584 0.104 0.000 2.110 166 A CA 0.496 52.532 52.037 -0.002 0.000 0.715 166 A CB -1.881 17.003 19.000 -0.194 0.000 1.145 166 A HN 1.778 nan 8.150 nan 0.000 0.356 167 G N -1.926 106.901 108.800 0.046 0.000 2.175 167 G HA2 0.317 4.278 3.960 0.001 0.000 0.265 167 G HA3 0.317 4.278 3.960 0.001 0.000 0.265 167 G C 1.419 176.379 174.900 0.100 0.000 0.979 167 G CA 1.153 46.288 45.100 0.058 0.000 0.663 167 G HN 3.177 nan 8.290 nan 0.000 0.533 168 G N -2.122 106.796 108.800 0.196 0.000 2.194 168 G HA2 0.197 4.158 3.960 0.001 0.000 0.236 168 G HA3 0.197 4.158 3.960 0.001 0.000 0.236 168 G C 0.572 175.670 174.900 0.331 0.000 0.987 168 G CA 1.378 46.645 45.100 0.279 0.000 0.635 168 G HN 2.562 nan 8.290 nan 0.000 0.520 169 S N -0.574 115.266 115.700 0.233 0.000 2.661 169 S HA 0.941 5.412 4.470 0.001 0.000 0.285 169 S C -0.682 173.847 174.600 -0.118 0.000 1.138 169 S CA -0.241 57.924 58.200 -0.059 0.000 0.855 169 S CB 2.659 65.792 63.200 -0.111 0.000 1.136 169 S HN 1.751 nan 8.310 nan 0.000 0.484 170 F N -1.276 118.408 119.950 -0.444 0.000 2.662 170 F HA 0.879 5.407 4.527 0.001 0.000 0.312 170 F C -0.645 174.978 175.800 -0.296 0.000 1.113 170 F CA -0.623 57.064 58.000 -0.522 0.000 0.951 170 F CB 1.322 39.818 39.000 -0.841 0.000 1.344 170 F HN 0.856 nan 8.300 nan 0.000 0.462 171 T N -0.507 113.947 114.554 -0.166 0.000 2.924 171 T HA 0.853 5.204 4.350 0.001 0.000 0.291 171 T C -1.507 173.258 174.700 0.107 0.000 1.045 171 T CA -0.856 61.219 62.100 -0.042 0.000 1.015 171 T CB 1.731 70.559 68.868 -0.067 0.000 1.103 171 T HN 0.819 nan 8.240 nan 0.000 0.496 172 V N 2.182 122.239 119.914 0.239 0.000 2.733 172 V HA 0.792 4.913 4.120 0.001 0.000 0.306 172 V C -0.486 175.752 176.094 0.240 0.000 1.084 172 V CA -1.011 61.459 62.300 0.284 0.000 0.905 172 V CB 1.964 33.975 31.823 0.313 0.000 1.010 172 V HN 1.217 nan 8.190 nan 0.000 0.424 173 R N 1.162 121.811 120.500 0.249 0.000 2.707 173 R HA 0.649 4.989 4.340 0.001 0.000 0.272 173 R C -1.043 175.427 176.300 0.283 0.000 1.011 173 R CA -0.676 55.554 56.100 0.216 0.000 0.893 173 R CB 1.757 32.138 30.300 0.134 0.000 1.233 173 R HN 0.458 nan 8.270 nan 0.000 0.464 174 T N 1.694 116.381 114.554 0.221 0.000 2.834 174 T HA 0.010 4.361 4.350 0.001 0.000 0.298 174 T C -0.495 174.241 174.700 0.060 0.000 0.966 174 T CA 0.390 62.558 62.100 0.114 0.000 1.141 174 T CB 0.579 69.474 68.868 0.045 0.000 0.905 174 T HN 0.490 nan 8.240 nan 0.000 0.535 175 D N 1.799 122.209 120.400 0.017 0.000 2.277 175 D HA 0.218 4.859 4.640 0.001 0.000 0.249 175 D C 1.187 177.488 176.300 0.002 0.000 1.134 175 D CA -0.333 53.686 54.000 0.031 0.000 0.863 175 D CB 0.881 41.709 40.800 0.047 0.000 1.143 175 D HN 0.528 nan 8.370 nan 0.000 0.458 176 T N 0.370 114.934 114.554 0.017 0.000 3.054 176 T HA 0.357 4.708 4.350 0.001 0.000 0.255 176 T C 1.134 175.842 174.700 0.014 0.000 1.035 176 T CA -0.272 61.834 62.100 0.009 0.000 0.941 176 T CB 0.177 69.053 68.868 0.013 0.000 1.026 176 T HN 0.284 nan 8.240 nan 0.000 0.533 177 G N 0.985 109.798 108.800 0.022 0.000 2.529 177 G HA2 0.320 4.281 3.960 0.001 0.000 0.277 177 G HA3 0.320 4.281 3.960 0.001 0.000 0.277 177 G C -0.197 174.713 174.900 0.018 0.000 1.383 177 G CA -0.694 44.421 45.100 0.025 0.000 1.050 177 G HN 0.304 nan 8.290 nan 0.000 0.526 178 E N 1.666 121.878 120.200 0.020 0.000 2.415 178 E HA 0.077 4.428 4.350 0.001 0.000 0.260 178 E C -1.702 174.906 176.600 0.013 0.000 1.016 178 E CA -0.875 55.535 56.400 0.017 0.000 0.924 178 E CB 0.786 30.498 29.700 0.022 0.000 0.961 178 E HN 0.200 nan 8.360 nan 0.000 0.459 179 P HA -0.019 nan 4.420 nan 0.000 0.268 179 P C 0.363 177.667 177.300 0.008 0.000 1.205 179 P CA 0.243 63.344 63.100 0.002 0.000 0.771 179 P CB 0.470 32.168 31.700 -0.002 0.000 0.858 180 M N 0.181 119.785 119.600 0.006 0.000 2.333 180 M HA 0.308 4.789 4.480 0.001 0.000 0.257 180 M C 1.126 177.431 176.300 0.009 0.000 1.078 180 M CA 0.528 55.834 55.300 0.011 0.000 1.005 180 M CB 0.081 32.687 32.600 0.010 0.000 1.444 180 M HN 0.469 nan 8.290 nan 0.000 0.496 181 G N 2.269 111.070 108.800 0.002 0.000 4.655 181 G HA2 -0.310 3.651 3.960 0.001 0.000 0.220 181 G HA3 -0.310 3.651 3.960 0.001 0.000 0.220 181 G C 0.234 175.127 174.900 -0.011 0.000 1.403 181 G CA 0.471 45.570 45.100 -0.003 0.000 0.931 181 G HN 0.660 nan 8.290 nan 0.000 0.654 182 R N -0.016 120.477 120.500 -0.012 0.000 2.736 182 R HA 0.548 4.889 4.340 0.001 0.000 0.250 182 R C -0.074 176.211 176.300 -0.026 0.000 1.098 182 R CA 0.695 56.778 56.100 -0.029 0.000 0.978 182 R CB 0.781 31.050 30.300 -0.052 0.000 1.263 182 R HN 2.323 nan 8.270 nan 0.000 0.460 183 G N 0.904 109.686 108.800 -0.029 0.000 2.315 183 G HA2 0.050 4.011 3.960 0.001 0.000 0.296 183 G HA3 0.050 4.011 3.960 0.001 0.000 0.296 183 G C -1.557 173.328 174.900 -0.024 0.000 1.289 183 G CA -0.502 44.577 45.100 -0.035 0.000 0.996 183 G HN 0.541 nan 8.290 nan 0.000 0.487 184 T N 0.365 114.896 114.554 -0.039 0.000 2.916 184 T HA 0.632 4.983 4.350 0.001 0.000 0.298 184 T C -0.629 174.049 174.700 -0.037 0.000 1.031 184 T CA -0.595 61.484 62.100 -0.035 0.000 0.993 184 T CB 1.962 70.794 68.868 -0.060 0.000 1.045 184 T HN 0.700 nan 8.240 nan 0.000 0.454 185 K N 2.848 123.241 120.400 -0.013 0.000 2.483 185 K HA 0.595 4.915 4.320 0.001 0.000 0.256 185 K C -1.305 175.307 176.600 0.019 0.000 0.961 185 K CA -0.584 55.694 56.287 -0.015 0.000 0.873 185 K CB 0.954 33.447 32.500 -0.010 0.000 1.107 185 K HN 0.366 nan 8.250 nan 0.000 0.432 186 V N 6.775 126.697 119.914 0.014 0.000 2.348 186 V HA 0.325 4.445 4.120 0.001 0.000 0.270 186 V C 0.021 176.122 176.094 0.013 0.000 1.037 186 V CA -0.616 61.720 62.300 0.061 0.000 0.872 186 V CB 0.848 32.723 31.823 0.086 0.000 1.002 186 V HN 0.689 nan 8.190 nan 0.000 0.464 187 I N 6.427 127.009 120.570 0.021 0.000 2.312 187 I HA 0.351 4.522 4.170 0.001 0.000 0.290 187 I C -0.313 175.717 176.117 -0.144 0.000 1.008 187 I CA -0.269 60.975 61.300 -0.092 0.000 1.226 187 I CB 1.098 39.027 38.000 -0.118 0.000 1.371 187 I HN 0.370 nan 8.210 nan 0.000 0.468 188 L N 6.879 127.992 121.223 -0.184 0.000 2.259 188 L HA 0.312 4.653 4.340 0.001 0.000 0.288 188 L C -0.408 176.328 176.870 -0.223 0.000 1.051 188 L CA -0.646 54.083 54.840 -0.186 0.000 0.824 188 L CB -0.034 41.907 42.059 -0.196 0.000 1.206 188 L HN 0.537 nan 8.230 nan 0.000 0.429 189 H N 3.947 122.983 119.070 -0.057 0.000 2.969 189 H HA 0.276 4.833 4.556 0.001 0.000 0.269 189 H C -0.072 175.224 175.328 -0.054 0.000 1.223 189 H CA -0.316 55.715 56.048 -0.029 0.000 1.400 189 H CB 0.139 29.900 29.762 -0.001 0.000 1.500 189 H HN 0.421 nan 8.280 nan 0.000 0.486 190 L N 2.724 123.952 121.223 0.008 0.000 2.485 190 L HA 0.024 4.365 4.340 0.001 0.000 0.275 190 L C 0.741 177.621 176.870 0.017 0.000 1.207 190 L CA 0.080 54.909 54.840 -0.020 0.000 0.855 190 L CB 0.351 42.405 42.059 -0.007 0.000 1.114 190 L HN 0.532 nan 8.230 nan 0.000 0.485 191 K N 1.660 122.061 120.400 0.003 0.000 2.319 191 K HA -0.040 4.281 4.320 0.001 0.000 0.265 191 K C 0.979 177.597 176.600 0.030 0.000 1.000 191 K CA -0.146 56.154 56.287 0.023 0.000 0.943 191 K CB 0.611 33.124 32.500 0.021 0.000 0.950 191 K HN 0.538 nan 8.250 nan 0.000 0.485 192 E N 1.427 121.645 120.200 0.031 0.000 2.171 192 E HA -0.240 4.110 4.350 0.001 0.000 0.197 192 E C 0.732 177.347 176.600 0.025 0.000 0.997 192 E CA 1.740 58.157 56.400 0.028 0.000 0.810 192 E CB 0.158 29.873 29.700 0.026 0.000 0.738 192 E HN 0.608 nan 8.360 nan 0.000 0.467 193 D N -0.765 119.652 120.400 0.028 0.000 2.342 193 D HA -0.057 4.584 4.640 0.001 0.000 0.221 193 D C 0.367 176.684 176.300 0.028 0.000 1.101 193 D CA 0.101 54.116 54.000 0.025 0.000 0.837 193 D CB 0.309 41.128 40.800 0.030 0.000 0.938 193 D HN 0.097 nan 8.370 nan 0.000 0.508 194 Q N 0.448 120.274 119.800 0.043 0.000 2.155 194 Q HA 0.097 4.438 4.340 0.001 0.000 0.273 194 Q C 0.966 177.013 176.000 0.078 0.000 0.857 194 Q CA 0.124 55.983 55.803 0.093 0.000 1.116 194 Q CB 0.758 29.584 28.738 0.147 0.000 1.209 194 Q HN 0.398 nan 8.270 nan 0.000 0.460 195 T N -2.748 111.811 114.554 0.008 0.000 3.113 195 T HA -0.105 4.246 4.350 0.001 0.000 0.263 195 T C 1.457 176.122 174.700 -0.058 0.000 1.143 195 T CA 0.824 62.924 62.100 0.000 0.000 1.090 195 T CB 0.013 68.880 68.868 -0.001 0.000 0.922 195 T HN 0.497 nan 8.240 nan 0.000 0.521 196 E N 0.399 120.488 120.200 -0.186 0.000 2.265 196 E HA -0.208 4.143 4.350 0.001 0.000 0.196 196 E C 0.801 177.209 176.600 -0.321 0.000 0.996 196 E CA 0.868 57.090 56.400 -0.298 0.000 0.832 196 E CB -0.702 28.727 29.700 -0.453 0.000 0.756 196 E HN 0.640 nan 8.360 nan 0.000 0.491 197 Y N 0.714 121.043 120.300 0.050 0.000 2.519 197 Y HA 0.175 4.726 4.550 0.001 0.000 0.311 197 Y C 1.481 177.421 175.900 0.067 0.000 1.207 197 Y CA 0.323 58.479 58.100 0.094 0.000 1.289 197 Y CB 0.091 38.641 38.460 0.149 0.000 1.059 197 Y HN 0.073 nan 8.280 nan 0.000 0.507 198 L N -0.937 120.343 121.223 0.095 0.000 2.638 198 L HA 0.144 4.485 4.340 0.001 0.000 0.232 198 L C 0.481 177.379 176.870 0.045 0.000 1.099 198 L CA 0.088 54.970 54.840 0.069 0.000 0.883 198 L CB 0.277 42.362 42.059 0.042 0.000 1.136 198 L HN -0.053 nan 8.230 nan 0.000 0.492 199 E N 1.147 121.361 120.200 0.022 0.000 2.259 199 E HA -0.038 4.313 4.350 0.001 0.000 0.281 199 E C 0.608 177.224 176.600 0.027 0.000 1.037 199 E CA 0.093 56.499 56.400 0.010 0.000 0.854 199 E CB 1.765 31.452 29.700 -0.023 0.000 1.051 199 E HN 0.186 nan 8.360 nan 0.000 0.409 200 E N 4.720 124.938 120.200 0.029 0.000 2.058 200 E HA -0.274 4.077 4.350 0.001 0.000 0.194 200 E C 1.692 178.307 176.600 0.024 0.000 0.997 200 E CA 1.673 58.093 56.400 0.035 0.000 0.801 200 E CB 0.111 29.830 29.700 0.032 0.000 0.746 200 E HN 0.471 nan 8.360 nan 0.000 0.450 201 R N 0.050 120.556 120.500 0.010 0.000 2.120 201 R HA -0.134 4.207 4.340 0.001 0.000 0.234 201 R C 2.372 178.673 176.300 0.002 0.000 1.123 201 R CA 1.472 57.573 56.100 0.002 0.000 0.975 201 R CB -0.430 29.866 30.300 -0.006 0.000 0.866 201 R HN 0.015 nan 8.270 nan 0.000 0.446 202 R N 1.559 122.060 120.500 0.002 0.000 2.073 202 R HA 0.096 4.437 4.340 0.001 0.000 0.229 202 R C 2.105 178.438 176.300 0.054 0.000 1.120 202 R CA 1.364 57.468 56.100 0.006 0.000 0.967 202 R CB -0.435 29.839 30.300 -0.042 0.000 0.862 202 R HN 0.350 nan 8.270 nan 0.000 0.436 203 I N 0.503 121.115 120.570 0.070 0.000 2.252 203 I HA -0.237 3.933 4.170 0.001 0.000 0.245 203 I C 2.398 178.535 176.117 0.033 0.000 1.102 203 I CA 1.369 62.716 61.300 0.078 0.000 1.385 203 I CB -0.326 37.722 38.000 0.080 0.000 1.064 203 I HN 0.230 nan 8.210 nan 0.000 0.414 204 K N 1.184 121.597 120.400 0.021 0.000 2.057 204 K HA -0.271 4.050 4.320 0.001 0.000 0.207 204 K C 2.133 178.724 176.600 -0.016 0.000 1.049 204 K CA 1.825 58.113 56.287 0.002 0.000 0.931 204 K CB -0.095 32.406 32.500 0.001 0.000 0.714 204 K HN 0.286 nan 8.250 nan 0.000 0.440 205 E N 0.565 120.759 120.200 -0.011 0.000 2.077 205 E HA -0.207 4.143 4.350 0.001 0.000 0.193 205 E C 1.970 178.546 176.600 -0.039 0.000 0.989 205 E CA 1.475 57.859 56.400 -0.027 0.000 0.800 205 E CB -0.088 29.603 29.700 -0.015 0.000 0.746 205 E HN 0.386 nan 8.360 nan 0.000 0.452 206 I N 0.490 121.058 120.570 -0.003 0.000 2.252 206 I HA -0.233 3.938 4.170 0.001 0.000 0.245 206 I C 2.447 178.546 176.117 -0.030 0.000 1.102 206 I CA 0.606 61.910 61.300 0.007 0.000 1.385 206 I CB -0.182 37.846 38.000 0.046 0.000 1.064 206 I HN 0.060 nan 8.210 nan 0.000 0.414 207 V N 1.025 120.916 119.914 -0.040 0.000 2.343 207 V HA -0.297 3.824 4.120 0.001 0.000 0.247 207 V C 2.444 178.484 176.094 -0.090 0.000 1.051 207 V CA 1.877 64.144 62.300 -0.055 0.000 1.036 207 V CB -0.681 31.116 31.823 -0.042 0.000 0.654 207 V HN 0.380 nan 8.190 nan 0.000 0.451 208 K N -0.076 120.263 120.400 -0.101 0.000 2.097 208 K HA -0.226 4.095 4.320 0.001 0.000 0.206 208 K C 2.284 178.770 176.600 -0.190 0.000 1.049 208 K CA 1.630 57.832 56.287 -0.140 0.000 0.933 208 K CB -0.176 32.258 32.500 -0.110 0.000 0.717 208 K HN 0.396 nan 8.250 nan 0.000 0.442 209 K N 0.044 120.315 120.400 -0.215 0.000 2.076 209 K HA -0.118 4.203 4.320 0.001 0.000 0.204 209 K C 1.076 177.421 176.600 -0.425 0.000 1.051 209 K CA 1.473 57.545 56.287 -0.358 0.000 0.949 209 K CB 0.123 32.326 32.500 -0.495 0.000 0.726 209 K HN 0.302 nan 8.250 nan 0.000 0.443 210 H N -1.820 117.198 119.070 -0.086 0.000 2.986 210 H HA 0.258 4.815 4.556 0.001 0.000 0.267 210 H C -0.100 175.177 175.328 -0.084 0.000 1.072 210 H CA -0.115 55.887 56.048 -0.076 0.000 1.202 210 H CB 1.258 30.977 29.762 -0.073 0.000 1.535 210 H HN -0.005 nan 8.280 nan 0.000 0.522 211 S N 1.178 116.869 115.700 -0.015 0.000 2.977 211 S HA -0.042 4.429 4.470 0.001 0.000 0.250 211 S C 1.519 176.054 174.600 -0.109 0.000 1.005 211 S CA -0.402 57.776 58.200 -0.036 0.000 1.081 211 S CB 0.566 63.751 63.200 -0.026 0.000 1.018 211 S HN 0.395 nan 8.310 nan 0.000 0.539 212 Q N 0.611 120.257 119.800 -0.257 0.000 2.224 212 Q HA 0.013 4.354 4.340 0.001 0.000 0.203 212 Q C 0.152 175.881 176.000 -0.451 0.000 0.970 212 Q CA 1.457 56.998 55.803 -0.437 0.000 0.865 212 Q CB -0.549 27.761 28.738 -0.714 0.000 0.922 212 Q HN 0.564 nan 8.270 nan 0.000 0.445 213 F N 1.219 121.168 119.950 -0.003 0.000 2.684 213 F HA 0.347 4.875 4.527 0.001 0.000 0.298 213 F C 0.483 176.275 175.800 -0.014 0.000 1.120 213 F CA -1.501 56.492 58.000 -0.011 0.000 1.332 213 F CB 0.237 39.229 39.000 -0.014 0.000 0.986 213 F HN -0.117 nan 8.300 nan 0.000 0.524 214 I N 0.811 121.449 120.570 0.115 0.000 2.683 214 I HA -0.012 4.159 4.170 0.001 0.000 0.286 214 I C 1.650 177.793 176.117 0.045 0.000 1.175 214 I CA 0.332 61.690 61.300 0.097 0.000 1.429 214 I CB 0.307 38.367 38.000 0.100 0.000 1.371 214 I HN 0.280 nan 8.210 nan 0.000 0.569 215 G N 6.593 115.355 108.800 -0.064 0.000 3.332 215 G HA2 0.070 4.031 3.960 0.001 0.000 0.242 215 G HA3 0.070 4.031 3.960 0.001 0.000 0.242 215 G C -0.199 174.314 174.900 -0.646 0.000 1.276 215 G CA 0.173 45.083 45.100 -0.317 0.000 0.988 215 G HN 0.510 nan 8.290 nan 0.000 0.517 216 Y N -1.500 118.831 120.300 0.051 0.000 2.562 216 Y HA 0.413 4.964 4.550 0.002 0.000 0.345 216 Y C -2.365 173.575 175.900 0.066 0.000 1.045 216 Y CA -2.633 55.503 58.100 0.059 0.000 1.028 216 Y CB 1.653 40.149 38.460 0.060 0.000 1.297 216 Y HN -0.112 nan 8.280 nan 0.000 0.463 217 P HA 0.252 nan 4.420 nan 0.000 0.268 217 P C -0.856 176.548 177.300 0.173 0.000 1.204 217 P CA 0.330 63.538 63.100 0.180 0.000 0.768 217 P CB 0.527 32.342 31.700 0.191 0.000 0.842 218 I N 2.407 123.047 120.570 0.115 0.000 2.411 218 I HA 0.189 4.360 4.170 0.001 0.000 0.284 218 I C -0.131 176.040 176.117 0.090 0.000 1.012 218 I CA -0.275 61.072 61.300 0.078 0.000 1.119 218 I CB 1.577 39.605 38.000 0.046 0.000 1.261 218 I HN 0.153 nan 8.210 nan 0.000 0.448 219 T N 6.973 121.599 114.554 0.121 0.000 2.749 219 T HA 0.334 4.684 4.350 0.001 0.000 0.287 219 T C -0.342 174.498 174.700 0.233 0.000 0.970 219 T CA -0.331 61.877 62.100 0.180 0.000 0.980 219 T CB 1.180 70.207 68.868 0.266 0.000 0.924 219 T HN 0.208 nan 8.240 nan 0.000 0.456 220 L N 5.726 127.057 121.223 0.181 0.000 2.268 220 L HA 0.500 4.840 4.340 0.001 0.000 0.289 220 L C -0.862 176.173 176.870 0.275 0.000 1.064 220 L CA -0.588 54.366 54.840 0.190 0.000 0.824 220 L CB -0.762 41.357 42.059 0.099 0.000 1.202 220 L HN 0.390 nan 8.230 nan 0.000 0.433 221 F N 4.282 124.236 119.950 0.007 0.000 2.496 221 F HA 0.369 4.896 4.527 0.001 0.000 0.344 221 F C 0.720 176.527 175.800 0.011 0.000 1.155 221 F CA -0.104 57.902 58.000 0.010 0.000 1.302 221 F CB 0.778 39.784 39.000 0.009 0.000 1.159 221 F HN 0.400 nan 8.300 nan 0.000 0.595 222 V N -0.827 119.180 119.914 0.155 0.000 2.919 222 V HA 0.610 4.730 4.120 0.001 0.000 0.316 222 V C -0.294 175.855 176.094 0.092 0.000 1.077 222 V CA -1.050 61.306 62.300 0.093 0.000 0.977 222 V CB 1.692 33.538 31.823 0.038 0.000 1.039 222 V HN 0.741 nan 8.190 nan 0.000 0.441 223 E N 0.000 120.241 120.200 0.069 0.000 2.725 223 E HA 0.000 4.351 4.350 0.001 0.000 0.291 223 E CA 0.000 56.436 56.400 0.060 0.000 0.976 223 E CB 0.000 29.730 29.700 0.051 0.000 0.812 223 E HN 0.000 nan 8.360 nan 0.000 0.440