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_A DATA FIRST_RESID 17 DATA SEQUENCE VETFAFQAEI AQLMSLIINT FYSNKEIFLR ELISNSSDAL DKIRYESLTD DATA SEQUENCE PSKLDSGKEL HINLIPNKQD RTLTIVDTGI GMTKADLINN LGTIAKSGTK DATA SEQUENCE AFMEALQAGA DISMIGQFGV GFYSAYLVAE KVTVITKHND 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 0.000 176.052 176.094 -0.070 0.000 1.182 17 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 17 V CB 0.000 31.812 31.823 -0.019 0.000 1.184 18 E N 2.037 122.193 120.200 -0.075 0.000 2.175 18 E HA 0.657 5.130 4.350 0.205 0.000 0.278 18 E C -0.596 175.749 176.600 -0.425 0.000 0.969 18 E CA -0.553 55.684 56.400 -0.271 0.000 0.796 18 E CB 2.172 31.747 29.700 -0.208 0.000 1.104 18 E HN 0.641 nan 8.360 nan 0.000 0.395 19 T N 3.053 117.229 114.554 -0.630 0.000 2.824 19 T HA 0.500 4.973 4.350 0.205 0.000 0.280 19 T C -0.838 173.282 174.700 -0.967 0.000 0.995 19 T CA -0.444 61.295 62.100 -0.602 0.000 1.009 19 T CB 0.304 68.954 68.868 -0.363 0.000 0.955 19 T HN 0.213 nan 8.240 nan 0.000 0.452 20 F N 1.101 120.604 119.950 -0.745 0.000 2.565 20 F HA 0.656 5.308 4.527 0.207 0.000 0.313 20 F C 0.362 175.705 175.800 -0.762 0.000 1.091 20 F CA -1.259 56.248 58.000 -0.823 0.000 0.915 20 F CB 1.458 39.717 39.000 -1.236 0.000 1.208 20 F HN 0.615 nan 8.300 nan 0.000 0.453 21 A N 2.543 125.231 122.820 -0.220 0.000 2.354 21 A HA 0.599 5.042 4.320 0.205 0.000 0.269 21 A C -0.753 176.819 177.584 -0.020 0.000 1.109 21 A CA -0.329 51.642 52.037 -0.109 0.000 0.800 21 A CB 0.027 19.018 19.000 -0.014 0.000 1.045 21 A HN 0.556 nan 8.150 nan 0.000 0.489 22 F N 1.079 121.140 119.950 0.185 0.000 2.506 22 F HA 0.107 4.748 4.527 0.190 0.000 0.351 22 F C 1.437 177.319 175.800 0.137 0.000 1.136 22 F CA 0.735 58.885 58.000 0.250 0.000 1.298 22 F CB 0.609 39.721 39.000 0.187 0.000 1.145 22 F HN 0.611 nan 8.300 nan 0.000 0.593 23 Q N 2.255 122.256 119.800 0.335 0.000 2.349 23 Q HA 0.030 4.493 4.340 0.205 0.000 0.287 23 Q C 1.037 177.124 176.000 0.145 0.000 1.044 23 Q CA 0.384 56.301 55.803 0.190 0.000 0.918 23 Q CB 1.170 30.004 28.738 0.159 0.000 1.242 23 Q HN 0.914 nan 8.270 nan 0.000 0.405 24 A N 5.207 128.083 122.820 0.093 0.000 1.884 24 A HA -0.269 4.174 4.320 0.205 0.000 0.219 24 A C 1.600 179.200 177.584 0.027 0.000 1.197 24 A CA 2.223 54.295 52.037 0.059 0.000 0.637 24 A CB -0.516 18.509 19.000 0.042 0.000 0.827 24 A HN 0.906 nan 8.150 nan 0.000 0.450 25 E N -0.255 119.955 120.200 0.018 0.000 2.208 25 E HA -0.087 4.386 4.350 0.205 0.000 0.193 25 E C 1.979 178.538 176.600 -0.068 0.000 0.988 25 E CA 1.060 57.452 56.400 -0.014 0.000 0.828 25 E CB -0.484 29.217 29.700 0.002 0.000 0.763 25 E HN 0.705 nan 8.360 nan 0.000 0.478 26 I N 2.034 122.555 120.570 -0.082 0.000 2.252 26 I HA -0.232 4.060 4.170 0.205 0.000 0.245 26 I C 2.718 178.625 176.117 -0.350 0.000 1.102 26 I CA 1.168 62.304 61.300 -0.273 0.000 1.385 26 I CB -0.362 37.509 38.000 -0.216 0.000 1.064 26 I HN 0.075 nan 8.210 nan 0.000 0.414 27 A N 0.154 122.875 122.820 -0.165 0.000 1.908 27 A HA -0.293 4.149 4.320 0.205 0.000 0.218 27 A C 2.250 179.742 177.584 -0.153 0.000 1.181 27 A CA 1.786 53.728 52.037 -0.159 0.000 0.627 27 A CB -0.682 18.337 19.000 0.031 0.000 0.818 27 A HN 0.478 nan 8.150 nan 0.000 0.445 28 Q N -1.266 118.475 119.800 -0.099 0.000 2.084 28 Q HA -0.160 4.303 4.340 0.205 0.000 0.202 28 Q C 2.110 178.051 176.000 -0.098 0.000 0.978 28 Q CA 1.485 57.242 55.803 -0.077 0.000 0.844 28 Q CB -0.323 28.386 28.738 -0.049 0.000 0.898 28 Q HN 0.617 nan 8.270 nan 0.000 0.426 29 L N 0.179 121.322 121.223 -0.133 0.000 2.046 29 L HA -0.160 4.302 4.340 0.205 0.000 0.208 29 L C 2.054 178.845 176.870 -0.132 0.000 1.077 29 L CA 1.715 56.486 54.840 -0.116 0.000 0.747 29 L CB -0.302 41.680 42.059 -0.128 0.000 0.896 29 L HN 0.234 nan 8.230 nan 0.000 0.432 30 M N -1.184 118.264 119.600 -0.254 0.000 2.080 30 M HA -0.225 4.377 4.480 0.205 0.000 0.260 30 M C 2.267 178.478 176.300 -0.149 0.000 1.068 30 M CA 2.034 57.170 55.300 -0.273 0.000 1.109 30 M CB -0.456 31.833 32.600 -0.519 0.000 1.342 30 M HN 0.271 nan 8.290 nan 0.000 0.405 31 S N 0.805 116.432 115.700 -0.123 0.000 2.359 31 S HA -0.122 4.471 4.470 0.205 0.000 0.224 31 S C 1.865 176.458 174.600 -0.012 0.000 1.035 31 S CA 1.122 59.287 58.200 -0.057 0.000 1.018 31 S CB -0.446 62.725 63.200 -0.049 0.000 0.876 31 S HN 0.401 nan 8.310 nan 0.000 0.448 32 L N 0.860 122.079 121.223 -0.007 0.000 2.012 32 L HA -0.127 4.335 4.340 0.205 0.000 0.210 32 L C 2.232 179.188 176.870 0.142 0.000 1.073 32 L CA 1.455 56.321 54.840 0.044 0.000 0.748 32 L CB -0.464 41.603 42.059 0.013 0.000 0.891 32 L HN 0.338 nan 8.230 nan 0.000 0.431 33 I N -0.341 120.301 120.570 0.120 0.000 2.226 33 I HA -0.346 3.947 4.170 0.205 0.000 0.245 33 I C 2.354 178.587 176.117 0.193 0.000 1.100 33 I CA 1.492 62.905 61.300 0.188 0.000 1.374 33 I CB -0.100 37.962 38.000 0.104 0.000 1.057 33 I HN 0.217 nan 8.210 nan 0.000 0.413 34 I N 0.555 121.192 120.570 0.112 0.000 2.353 34 I HA -0.216 4.076 4.170 0.205 0.000 0.248 34 I C 1.519 177.683 176.117 0.079 0.000 1.119 34 I CA 1.144 62.502 61.300 0.097 0.000 1.417 34 I CB -0.248 37.791 38.000 0.064 0.000 1.078 34 I HN 0.274 nan 8.210 nan 0.000 0.421 35 N N -0.034 118.702 118.700 0.059 0.000 2.280 35 N HA 0.094 4.957 4.740 0.205 0.000 0.192 35 N C -0.252 175.260 175.510 0.003 0.000 1.109 35 N CA 0.353 53.422 53.050 0.032 0.000 0.855 35 N CB 0.647 39.144 38.487 0.017 0.000 0.974 35 N HN 0.194 nan 8.380 nan 0.000 0.482 36 T N 0.603 115.143 114.554 -0.024 0.000 2.824 36 T HA 0.287 4.759 4.350 0.205 0.000 0.282 36 T C -0.615 173.877 174.700 -0.347 0.000 0.993 36 T CA -0.613 61.361 62.100 -0.211 0.000 0.967 36 T CB 1.602 70.273 68.868 -0.329 0.000 0.960 36 T HN -0.000 nan 8.240 nan 0.000 0.441 37 F N 3.844 123.553 119.950 -0.403 0.000 2.456 37 F HA 0.507 5.160 4.527 0.210 0.000 0.358 37 F C -1.184 174.300 175.800 -0.526 0.000 1.095 37 F CA -0.528 57.289 58.000 -0.305 0.000 1.216 37 F CB 0.234 39.142 39.000 -0.152 0.000 1.125 37 F HN 0.511 nan 8.300 nan 0.000 0.549 38 Y N 4.263 124.079 120.300 -0.806 0.000 2.376 38 Y HA 0.266 4.941 4.550 0.208 0.000 0.340 38 Y C 1.056 176.370 175.900 -0.976 0.000 0.965 38 Y CA -0.708 57.026 58.100 -0.611 0.000 1.078 38 Y CB 2.030 40.334 38.460 -0.261 0.000 1.193 38 Y HN 0.586 nan 8.280 nan 0.000 0.452 39 S N 0.969 116.409 115.700 -0.435 0.000 2.357 39 S HA -0.172 4.421 4.470 0.205 0.000 0.221 39 S C 1.017 175.592 174.600 -0.042 0.000 1.031 39 S CA 0.800 58.885 58.200 -0.193 0.000 0.982 39 S CB -0.240 63.020 63.200 0.101 0.000 0.853 39 S HN 0.737 nan 8.310 nan 0.000 0.458 40 N N 1.223 119.928 118.700 0.008 0.000 3.243 40 N HA 0.087 4.950 4.740 0.205 0.000 0.310 40 N C 0.720 176.247 175.510 0.028 0.000 1.313 40 N CA -0.110 52.967 53.050 0.046 0.000 1.204 40 N CB 0.019 38.534 38.487 0.048 0.000 1.483 40 N HN 0.268 nan 8.380 nan 0.000 0.553 41 K N 0.363 120.796 120.400 0.056 0.000 2.217 41 K HA -0.150 4.293 4.320 0.205 0.000 0.202 41 K C 1.723 178.389 176.600 0.110 0.000 1.051 41 K CA 0.870 57.199 56.287 0.070 0.000 0.952 41 K CB 0.145 32.700 32.500 0.092 0.000 0.736 41 K HN 0.544 nan 8.250 nan 0.000 0.453 42 E N 1.643 121.917 120.200 0.124 0.000 2.209 42 E HA -0.228 4.245 4.350 0.205 0.000 0.196 42 E C 1.771 178.195 176.600 -0.294 0.000 0.993 42 E CA 1.362 57.777 56.400 0.025 0.000 0.819 42 E CB -0.720 29.107 29.700 0.211 0.000 0.745 42 E HN 0.434 nan 8.360 nan 0.000 0.477 43 I N 0.495 120.890 120.570 -0.291 0.000 2.657 43 I HA -0.173 4.120 4.170 0.205 0.000 0.261 43 I C 2.275 178.189 176.117 -0.338 0.000 1.212 43 I CA 0.924 61.969 61.300 -0.425 0.000 1.453 43 I CB -1.112 36.687 38.000 -0.334 0.000 1.092 43 I HN 0.200 nan 8.210 nan 0.000 0.452 44 F N 0.557 120.350 119.950 -0.262 0.000 2.120 44 F HA -0.167 4.450 4.527 0.150 0.000 0.300 44 F C 2.092 177.765 175.800 -0.213 0.000 1.095 44 F CA 1.534 59.386 58.000 -0.245 0.000 1.249 44 F CB -1.162 37.665 39.000 -0.288 0.000 0.995 44 F HN 0.136 nan 8.300 nan 0.000 0.480 45 L N 0.454 120.755 121.223 -1.537 0.000 2.046 45 L HA -0.170 4.293 4.340 0.205 0.000 0.208 45 L C 2.979 179.578 176.870 -0.452 0.000 1.077 45 L CA 1.699 55.917 54.840 -1.035 0.000 0.747 45 L CB -0.521 40.938 42.059 -0.999 0.000 0.896 45 L HN 0.306 nan 8.230 nan 0.000 0.432 46 R N -0.218 120.053 120.500 -0.382 0.000 2.083 46 R HA -0.204 4.259 4.340 0.205 0.000 0.237 46 R C 2.048 178.255 176.300 -0.154 0.000 1.137 46 R CA 1.594 57.571 56.100 -0.205 0.000 0.951 46 R CB -0.069 30.108 30.300 -0.206 0.000 0.851 46 R HN 0.362 nan 8.270 nan 0.000 0.434 47 E N 0.833 120.932 120.200 -0.168 0.000 2.051 47 E HA -0.188 4.285 4.350 0.205 0.000 0.192 47 E C 2.163 178.719 176.600 -0.073 0.000 0.991 47 E CA 1.140 57.478 56.400 -0.104 0.000 0.799 47 E CB -0.300 29.343 29.700 -0.095 0.000 0.748 47 E HN 0.418 nan 8.360 nan 0.000 0.449 48 L N 0.416 121.592 121.223 -0.078 0.000 2.017 48 L HA -0.146 4.317 4.340 0.205 0.000 0.208 48 L C 2.611 179.444 176.870 -0.061 0.000 1.073 48 L CA 0.898 55.714 54.840 -0.040 0.000 0.745 48 L CB -0.431 41.623 42.059 -0.008 0.000 0.894 48 L HN 0.085 nan 8.230 nan 0.000 0.432 49 I N -0.752 119.769 120.570 -0.082 0.000 2.286 49 I HA -0.316 3.977 4.170 0.205 0.000 0.248 49 I C 2.849 178.942 176.117 -0.040 0.000 1.115 49 I CA 1.430 62.692 61.300 -0.062 0.000 1.392 49 I CB -0.264 37.697 38.000 -0.065 0.000 1.065 49 I HN 0.253 nan 8.210 nan 0.000 0.418 50 S N 0.906 116.582 115.700 -0.040 0.000 2.383 50 S HA -0.169 4.423 4.470 0.205 0.000 0.227 50 S C 1.867 176.449 174.600 -0.029 0.000 1.026 50 S CA 1.407 59.596 58.200 -0.019 0.000 0.981 50 S CB -0.311 62.878 63.200 -0.019 0.000 0.818 50 S HN 0.422 nan 8.310 nan 0.000 0.472 51 N N 1.027 119.697 118.700 -0.051 0.000 2.120 51 N HA -0.035 4.828 4.740 0.205 0.000 0.188 51 N C 1.957 177.412 175.510 -0.090 0.000 1.024 51 N CA 1.429 54.435 53.050 -0.073 0.000 0.852 51 N CB -0.554 37.877 38.487 -0.093 0.000 1.003 51 N HN 0.384 nan 8.380 nan 0.000 0.424 52 S N 0.579 116.222 115.700 -0.095 0.000 2.359 52 S HA -0.135 4.458 4.470 0.205 0.000 0.224 52 S C 2.124 176.628 174.600 -0.159 0.000 1.035 52 S CA 1.194 59.316 58.200 -0.130 0.000 1.018 52 S CB -0.382 62.747 63.200 -0.118 0.000 0.876 52 S HN 0.378 nan 8.310 nan 0.000 0.448 53 S N 1.262 116.913 115.700 -0.081 0.000 2.370 53 S HA -0.179 4.414 4.470 0.205 0.000 0.226 53 S C 1.444 176.039 174.600 -0.009 0.000 1.033 53 S CA 1.568 59.764 58.200 -0.007 0.000 1.011 53 S CB -0.566 62.719 63.200 0.142 0.000 0.852 53 S HN 0.404 nan 8.310 nan 0.000 0.457 54 D N 1.285 121.676 120.400 -0.014 0.000 2.144 54 D HA 0.050 4.812 4.640 0.205 0.000 0.200 54 D C 2.207 178.483 176.300 -0.040 0.000 0.978 54 D CA 1.254 55.254 54.000 -0.000 0.000 0.833 54 D CB -0.667 40.128 40.800 -0.008 0.000 0.961 54 D HN 0.500 nan 8.370 nan 0.000 0.470 55 A N 0.458 123.220 122.820 -0.097 0.000 1.930 55 A HA -0.082 4.361 4.320 0.205 0.000 0.217 55 A C 2.331 179.812 177.584 -0.171 0.000 1.175 55 A CA 0.765 52.731 52.037 -0.118 0.000 0.627 55 A CB -0.665 18.253 19.000 -0.138 0.000 0.815 55 A HN 0.185 nan 8.150 nan 0.000 0.443 56 L N -0.630 120.422 121.223 -0.285 0.000 2.056 56 L HA -0.173 4.290 4.340 0.205 0.000 0.207 56 L C 2.127 178.838 176.870 -0.265 0.000 1.078 56 L CA 1.363 55.921 54.840 -0.470 0.000 0.749 56 L CB -0.556 40.813 42.059 -1.150 0.000 0.901 56 L HN 0.260 nan 8.230 nan 0.000 0.433 57 D N 0.051 120.399 120.400 -0.086 0.000 2.123 57 D HA -0.221 4.542 4.640 0.205 0.000 0.196 57 D C 2.115 178.422 176.300 0.012 0.000 0.992 57 D CA 1.234 55.237 54.000 0.005 0.000 0.833 57 D CB 0.003 40.898 40.800 0.158 0.000 0.954 57 D HN 0.159 nan 8.370 nan 0.000 0.455 58 K N -0.053 120.370 120.400 0.038 0.000 2.002 58 K HA -0.140 4.303 4.320 0.205 0.000 0.209 58 K C 2.088 178.704 176.600 0.027 0.000 1.048 58 K CA 0.810 57.141 56.287 0.072 0.000 0.930 58 K CB -0.267 32.254 32.500 0.035 0.000 0.714 58 K HN -0.011 nan 8.250 nan 0.000 0.438 59 I N 1.306 121.842 120.570 -0.056 0.000 2.315 59 I HA -0.202 4.091 4.170 0.205 0.000 0.248 59 I C 2.320 178.394 176.117 -0.071 0.000 1.117 59 I CA 1.247 62.499 61.300 -0.079 0.000 1.404 59 I CB -0.276 37.644 38.000 -0.133 0.000 1.071 59 I HN 0.154 nan 8.210 nan 0.000 0.419 60 R N -0.647 119.783 120.500 -0.116 0.000 2.080 60 R HA -0.239 4.224 4.340 0.205 0.000 0.236 60 R C 2.426 178.640 176.300 -0.143 0.000 1.137 60 R CA 2.179 58.185 56.100 -0.157 0.000 0.943 60 R CB -0.669 29.495 30.300 -0.227 0.000 0.846 60 R HN 0.402 nan 8.270 nan 0.000 0.431 61 Y N 0.537 120.848 120.300 0.018 0.000 2.224 61 Y HA -0.177 4.495 4.550 0.203 0.000 0.289 61 Y C 2.364 178.265 175.900 0.002 0.000 1.146 61 Y CA 1.508 59.614 58.100 0.011 0.000 1.182 61 Y CB -0.005 38.461 38.460 0.010 0.000 0.983 61 Y HN 0.263 nan 8.280 nan 0.000 0.524 62 E N -0.208 120.069 120.200 0.127 0.000 2.106 62 E HA -0.190 4.283 4.350 0.205 0.000 0.192 62 E C 2.319 178.943 176.600 0.040 0.000 0.984 62 E CA 1.403 57.844 56.400 0.069 0.000 0.806 62 E CB -0.222 29.499 29.700 0.035 0.000 0.750 62 E HN 0.458 nan 8.360 nan 0.000 0.458 63 S N 1.021 116.731 115.700 0.018 0.000 2.442 63 S HA -0.099 4.494 4.470 0.205 0.000 0.236 63 S C 2.051 176.661 174.600 0.017 0.000 1.007 63 S CA 0.508 58.710 58.200 0.003 0.000 0.965 63 S CB -0.428 62.761 63.200 -0.018 0.000 0.773 63 S HN 0.188 nan 8.310 nan 0.000 0.504 64 L N 1.597 122.843 121.223 0.039 0.000 2.079 64 L HA -0.078 4.385 4.340 0.205 0.000 0.210 64 L C 2.767 179.659 176.870 0.036 0.000 1.081 64 L CA 1.720 56.588 54.840 0.046 0.000 0.752 64 L CB -1.013 41.098 42.059 0.087 0.000 0.896 64 L HN 0.672 nan 8.230 nan 0.000 0.433 65 T N -6.080 108.496 114.554 0.035 0.000 3.044 65 T HA 0.096 4.569 4.350 0.205 0.000 0.260 65 T C 0.161 174.872 174.700 0.019 0.000 1.019 65 T CA -0.302 61.814 62.100 0.026 0.000 0.921 65 T CB 0.355 69.239 68.868 0.027 0.000 1.053 65 T HN 0.027 nan 8.240 nan 0.000 0.533 66 D N 1.266 121.676 120.400 0.017 0.000 2.328 66 D HA 0.353 5.115 4.640 0.205 0.000 0.243 66 D C -2.468 173.835 176.300 0.004 0.000 1.324 66 D CA -2.057 51.949 54.000 0.010 0.000 0.966 66 D CB 1.990 42.797 40.800 0.011 0.000 1.324 66 D HN -0.128 nan 8.370 nan 0.000 0.549 67 P HA -0.118 nan 4.420 nan 0.000 0.220 67 P C 1.437 178.734 177.300 -0.005 0.000 1.148 67 P CA 0.899 63.999 63.100 -0.001 0.000 0.803 67 P CB 0.209 31.910 31.700 0.001 0.000 0.782 68 S N -0.450 115.248 115.700 -0.003 0.000 2.469 68 S HA -0.146 4.447 4.470 0.205 0.000 0.238 68 S C 1.798 176.389 174.600 -0.014 0.000 0.998 68 S CA 0.852 59.049 58.200 -0.006 0.000 0.957 68 S CB -0.867 62.333 63.200 -0.001 0.000 0.764 68 S HN 0.079 nan 8.310 nan 0.000 0.514 69 K N 1.123 121.513 120.400 -0.017 0.000 2.147 69 K HA 0.086 4.529 4.320 0.205 0.000 0.205 69 K C 1.495 178.065 176.600 -0.049 0.000 1.049 69 K CA 0.907 57.173 56.287 -0.035 0.000 0.936 69 K CB -0.426 32.054 32.500 -0.033 0.000 0.722 69 K HN 0.504 nan 8.250 nan 0.000 0.446 70 L N 0.969 122.170 121.223 -0.037 0.000 2.653 70 L HA 0.035 4.498 4.340 0.205 0.000 0.231 70 L C 0.923 177.776 176.870 -0.029 0.000 1.153 70 L CA -0.235 54.582 54.840 -0.039 0.000 0.933 70 L CB -0.036 42.004 42.059 -0.032 0.000 1.175 70 L HN -0.067 nan 8.230 nan 0.000 0.473 71 D N 0.601 120.986 120.400 -0.025 0.000 2.182 71 D HA -0.164 4.598 4.640 0.205 0.000 0.201 71 D C 2.113 178.402 176.300 -0.019 0.000 0.986 71 D CA 1.744 55.734 54.000 -0.017 0.000 0.847 71 D CB 0.107 40.899 40.800 -0.013 0.000 0.942 71 D HN 0.351 nan 8.370 nan 0.000 0.467 72 S N -0.812 114.870 115.700 -0.030 0.000 2.603 72 S HA 0.366 4.958 4.470 0.205 0.000 0.220 72 S C 0.985 175.565 174.600 -0.034 0.000 0.967 72 S CA 0.177 58.357 58.200 -0.033 0.000 0.920 72 S CB 0.460 63.632 63.200 -0.048 0.000 0.773 72 S HN 0.308 nan 8.310 nan 0.000 0.529 73 G N 0.624 109.406 108.800 -0.030 0.000 2.621 73 G HA2 0.078 4.160 3.960 0.205 0.000 0.355 73 G HA3 0.078 4.160 3.960 0.205 0.000 0.355 73 G C -0.219 174.662 174.900 -0.031 0.000 1.509 73 G CA -0.823 44.262 45.100 -0.024 0.000 1.000 73 G HN 0.082 nan 8.290 nan 0.000 0.646 74 K N 0.114 120.509 120.400 -0.008 0.000 2.211 74 K HA 0.071 4.514 4.320 0.205 0.000 0.201 74 K C 1.106 177.708 176.600 0.003 0.000 1.052 74 K CA 0.435 56.718 56.287 -0.006 0.000 0.973 74 K CB 0.343 32.847 32.500 0.006 0.000 0.766 74 K HN 0.579 nan 8.250 nan 0.000 0.466 75 E N 1.474 121.694 120.200 0.032 0.000 2.344 75 E HA 0.066 4.538 4.350 0.205 0.000 0.270 75 E C -0.992 175.601 176.600 -0.012 0.000 1.021 75 E CA -0.071 56.382 56.400 0.087 0.000 0.887 75 E CB 0.497 30.332 29.700 0.225 0.000 0.997 75 E HN 0.088 nan 8.360 nan 0.000 0.429 76 L N 7.260 128.496 121.223 0.021 0.000 2.301 76 L HA 0.417 4.880 4.340 0.205 0.000 0.278 76 L C -0.046 176.829 176.870 0.008 0.000 1.022 76 L CA -0.598 54.186 54.840 -0.093 0.000 0.854 76 L CB 0.327 42.367 42.059 -0.032 0.000 1.226 76 L HN 0.575 nan 8.230 nan 0.000 0.429 77 H N 2.594 121.617 119.070 -0.078 0.000 2.960 77 H HA 0.642 5.320 4.556 0.204 0.000 0.323 77 H C -1.511 173.759 175.328 -0.096 0.000 1.326 77 H CA -1.031 54.995 56.048 -0.038 0.000 1.124 77 H CB 2.245 32.003 29.762 -0.008 0.000 1.853 77 H HN 0.307 nan 8.280 nan 0.000 0.536 78 I N 1.299 121.951 120.570 0.138 0.000 2.465 78 I HA 0.274 4.567 4.170 0.205 0.000 0.291 78 I C -0.779 175.349 176.117 0.019 0.000 1.014 78 I CA -0.463 60.855 61.300 0.029 0.000 1.093 78 I CB 1.983 39.974 38.000 -0.015 0.000 1.267 78 I HN 0.485 nan 8.210 nan 0.000 0.431 79 N N 6.517 125.177 118.700 -0.067 0.000 2.284 79 N HA 0.643 5.506 4.740 0.205 0.000 0.300 79 N C -1.443 173.921 175.510 -0.244 0.000 1.047 79 N CA -0.757 52.128 53.050 -0.274 0.000 0.821 79 N CB 2.227 40.426 38.487 -0.480 0.000 1.337 79 N HN 0.324 nan 8.380 nan 0.000 0.482 80 L N 3.225 124.293 121.223 -0.259 0.000 2.305 80 L HA 0.584 5.046 4.340 0.205 0.000 0.284 80 L C -0.755 176.044 176.870 -0.119 0.000 1.013 80 L CA -0.647 54.113 54.840 -0.133 0.000 0.819 80 L CB 1.127 43.146 42.059 -0.066 0.000 1.227 80 L HN 0.458 nan 8.230 nan 0.000 0.417 81 I N 4.781 125.331 120.570 -0.032 0.000 2.495 81 I HA 0.310 4.603 4.170 0.205 0.000 0.277 81 I C -2.350 173.819 176.117 0.086 0.000 1.045 81 I CA -1.750 59.588 61.300 0.063 0.000 1.135 81 I CB 1.582 39.645 38.000 0.105 0.000 1.241 81 I HN 0.325 nan 8.210 nan 0.000 0.469 82 P HA 0.152 nan 4.420 nan 0.000 0.279 82 P C -0.912 176.439 177.300 0.085 0.000 1.239 82 P CA -0.353 62.799 63.100 0.088 0.000 0.789 82 P CB 1.193 32.944 31.700 0.085 0.000 0.933 83 N N 2.566 121.309 118.700 0.072 0.000 2.577 83 N HA 0.106 4.969 4.740 0.205 0.000 0.275 83 N C 0.564 176.105 175.510 0.051 0.000 1.091 83 N CA -0.331 52.758 53.050 0.066 0.000 0.843 83 N CB 0.995 39.527 38.487 0.075 0.000 1.295 83 N HN 0.161 nan 8.380 nan 0.000 0.530 84 K N 1.267 121.692 120.400 0.042 0.000 2.097 84 K HA -0.120 4.323 4.320 0.205 0.000 0.206 84 K C 1.555 178.175 176.600 0.033 0.000 1.049 84 K CA 1.113 57.419 56.287 0.030 0.000 0.933 84 K CB 0.290 32.805 32.500 0.025 0.000 0.717 84 K HN 0.557 nan 8.250 nan 0.000 0.442 85 Q N 0.779 120.603 119.800 0.041 0.000 2.050 85 Q HA -0.184 4.279 4.340 0.205 0.000 0.202 85 Q C 0.828 176.865 176.000 0.063 0.000 0.980 85 Q CA 1.682 57.512 55.803 0.045 0.000 0.840 85 Q CB 0.188 28.951 28.738 0.043 0.000 0.898 85 Q HN 0.290 nan 8.270 nan 0.000 0.424 86 D N -0.535 119.912 120.400 0.077 0.000 2.350 86 D HA 0.006 4.769 4.640 0.205 0.000 0.213 86 D C 0.023 176.411 176.300 0.146 0.000 1.031 86 D CA 0.101 54.175 54.000 0.123 0.000 0.861 86 D CB 0.058 40.932 40.800 0.124 0.000 0.926 86 D HN 0.167 nan 8.370 nan 0.000 0.520 87 R N 0.984 121.510 120.500 0.045 0.000 3.336 87 R HA -0.153 4.310 4.340 0.205 0.000 0.260 87 R C -0.969 175.252 176.300 -0.132 0.000 1.032 87 R CA 0.875 56.932 56.100 -0.073 0.000 0.693 87 R CB -2.198 28.000 30.300 -0.171 0.000 1.134 87 R HN 0.327 nan 8.270 nan 0.000 0.433 88 T N -1.751 112.804 114.554 0.003 0.000 2.863 88 T HA 0.633 5.106 4.350 0.205 0.000 0.285 88 T C -0.451 174.275 174.700 0.044 0.000 1.009 88 T CA -1.113 61.008 62.100 0.034 0.000 0.989 88 T CB 2.293 71.227 68.868 0.111 0.000 1.004 88 T HN 0.165 nan 8.240 nan 0.000 0.455 89 L N 2.228 123.478 121.223 0.045 0.000 2.319 89 L HA 0.663 5.126 4.340 0.205 0.000 0.281 89 L C -0.510 176.402 176.870 0.070 0.000 1.005 89 L CA -0.025 54.860 54.840 0.075 0.000 0.828 89 L CB 1.773 43.904 42.059 0.119 0.000 1.227 89 L HN 0.934 nan 8.230 nan 0.000 0.415 90 T N 6.272 120.865 114.554 0.064 0.000 2.794 90 T HA 0.648 5.121 4.350 0.205 0.000 0.280 90 T C -0.469 174.244 174.700 0.022 0.000 0.987 90 T CA -0.023 62.107 62.100 0.050 0.000 0.993 90 T CB 0.863 69.765 68.868 0.057 0.000 0.939 90 T HN 0.347 nan 8.240 nan 0.000 0.449 91 I N 3.579 124.157 120.570 0.014 0.000 2.382 91 I HA 0.397 4.690 4.170 0.205 0.000 0.285 91 I C -0.430 175.667 176.117 -0.033 0.000 1.007 91 I CA -0.612 60.677 61.300 -0.018 0.000 1.142 91 I CB 1.542 39.536 38.000 -0.010 0.000 1.289 91 I HN 0.307 nan 8.210 nan 0.000 0.453 92 V N 5.137 125.017 119.914 -0.057 0.000 2.459 92 V HA 0.666 4.908 4.120 0.205 0.000 0.295 92 V C -0.606 175.438 176.094 -0.084 0.000 1.029 92 V CA -0.563 61.703 62.300 -0.057 0.000 0.874 92 V CB 1.794 33.594 31.823 -0.039 0.000 0.985 92 V HN 0.859 nan 8.190 nan 0.000 0.438 93 D N 1.143 121.473 120.400 -0.117 0.000 2.523 93 D HA 0.520 5.282 4.640 0.205 0.000 0.236 93 D C 0.143 176.303 176.300 -0.234 0.000 1.094 93 D CA -0.405 53.481 54.000 -0.188 0.000 0.942 93 D CB 1.996 42.679 40.800 -0.195 0.000 1.447 93 D HN 0.515 nan 8.370 nan 0.000 0.479 94 T N -1.935 112.411 114.554 -0.346 0.000 3.275 94 T HA 0.531 5.004 4.350 0.205 0.000 0.265 94 T C 0.885 175.417 174.700 -0.279 0.000 0.978 94 T CA -0.490 61.419 62.100 -0.320 0.000 0.923 94 T CB -0.355 68.252 68.868 -0.434 0.000 1.126 94 T HN 0.548 nan 8.240 nan 0.000 0.538 95 G N 0.775 109.420 108.800 -0.259 0.000 2.525 95 G HA2 0.435 4.517 3.960 0.205 0.000 0.276 95 G HA3 0.435 4.517 3.960 0.205 0.000 0.276 95 G C 0.854 175.637 174.900 -0.194 0.000 1.388 95 G CA -0.749 44.206 45.100 -0.242 0.000 1.050 95 G HN 0.421 nan 8.290 nan 0.000 0.520 96 I N -0.219 120.247 120.570 -0.172 0.000 2.454 96 I HA 0.103 4.395 4.170 0.205 0.000 0.254 96 I C 1.527 177.527 176.117 -0.195 0.000 1.156 96 I CA 1.569 62.750 61.300 -0.197 0.000 1.433 96 I CB -0.487 37.431 38.000 -0.138 0.000 1.082 96 I HN 0.958 nan 8.210 nan 0.000 0.432 97 G N 0.791 109.537 108.800 -0.089 0.000 2.741 97 G HA2 -0.275 3.808 3.960 0.205 0.000 0.222 97 G HA3 -0.275 3.808 3.960 0.205 0.000 0.222 97 G C -0.432 174.546 174.900 0.130 0.000 1.364 97 G CA -0.159 44.938 45.100 -0.005 0.000 0.866 97 G HN 0.238 nan 8.290 nan 0.000 0.555 98 M N 0.960 120.643 119.600 0.138 0.000 2.393 98 M HA 0.474 5.076 4.480 0.205 0.000 0.299 98 M C 0.822 177.168 176.300 0.076 0.000 1.103 98 M CA -0.319 55.029 55.300 0.080 0.000 0.910 98 M CB 2.536 35.107 32.600 -0.049 0.000 1.659 98 M HN 1.102 nan 8.290 nan 0.000 0.445 99 T N -1.658 112.830 114.554 -0.110 0.000 2.754 99 T HA 0.250 4.722 4.350 0.205 0.000 0.286 99 T C 0.991 175.574 174.700 -0.195 0.000 0.997 99 T CA -0.499 61.529 62.100 -0.119 0.000 0.982 99 T CB 1.158 69.861 68.868 -0.276 0.000 1.027 99 T HN 0.805 nan 8.240 nan 0.000 0.529 100 K N 0.123 120.291 120.400 -0.388 0.000 2.032 100 K HA -0.123 4.319 4.320 0.205 0.000 0.209 100 K C 2.477 178.860 176.600 -0.361 0.000 1.048 100 K CA 1.370 57.211 56.287 -0.743 0.000 0.927 100 K CB -0.874 31.157 32.500 -0.780 0.000 0.712 100 K HN 0.723 nan 8.250 nan 0.000 0.441 101 A N 1.513 124.194 122.820 -0.233 0.000 1.902 101 A HA -0.181 4.262 4.320 0.205 0.000 0.217 101 A C 1.637 179.123 177.584 -0.163 0.000 1.181 101 A CA 1.939 53.875 52.037 -0.167 0.000 0.623 101 A CB -0.505 18.422 19.000 -0.121 0.000 0.818 101 A HN 0.367 nan 8.150 nan 0.000 0.443 102 D N -0.042 120.257 120.400 -0.169 0.000 2.123 102 D HA -0.139 4.624 4.640 0.205 0.000 0.196 102 D C 1.919 178.113 176.300 -0.178 0.000 0.992 102 D CA 0.842 54.751 54.000 -0.152 0.000 0.833 102 D CB -0.361 40.356 40.800 -0.138 0.000 0.954 102 D HN 0.395 nan 8.370 nan 0.000 0.455 103 L N 0.339 121.444 121.223 -0.198 0.000 1.994 103 L HA -0.133 4.329 4.340 0.205 0.000 0.208 103 L C 2.396 179.154 176.870 -0.186 0.000 1.071 103 L CA 1.023 55.735 54.840 -0.214 0.000 0.745 103 L CB -0.187 41.778 42.059 -0.157 0.000 0.892 103 L HN 0.021 nan 8.230 nan 0.000 0.431 104 I N -0.296 120.175 120.570 -0.166 0.000 2.252 104 I HA -0.274 4.018 4.170 0.205 0.000 0.245 104 I C 2.163 178.213 176.117 -0.112 0.000 1.102 104 I CA 0.846 62.043 61.300 -0.172 0.000 1.385 104 I CB -0.367 37.385 38.000 -0.414 0.000 1.064 104 I HN 0.338 nan 8.210 nan 0.000 0.414 105 N N 1.022 119.652 118.700 -0.118 0.000 2.109 105 N HA -0.111 4.752 4.740 0.205 0.000 0.188 105 N C 1.449 176.928 175.510 -0.052 0.000 1.034 105 N CA 1.243 54.252 53.050 -0.068 0.000 0.846 105 N CB -0.470 37.975 38.487 -0.070 0.000 1.010 105 N HN 0.360 nan 8.380 nan 0.000 0.425 106 N N 0.276 118.910 118.700 -0.109 0.000 2.424 106 N HA 0.018 4.880 4.740 0.205 0.000 0.178 106 N C 0.260 175.660 175.510 -0.182 0.000 1.060 106 N CA 0.231 53.206 53.050 -0.126 0.000 0.901 106 N CB 0.386 38.778 38.487 -0.160 0.000 0.979 106 N HN 0.128 nan 8.380 nan 0.000 0.451 107 L N -0.243 120.825 121.223 -0.257 0.000 3.094 107 L HA 0.400 4.862 4.340 0.205 0.000 0.254 107 L C 1.155 178.034 176.870 0.014 0.000 1.298 107 L CA -0.088 54.524 54.840 -0.379 0.000 1.050 107 L CB 0.597 42.035 42.059 -1.035 0.000 1.420 107 L HN 0.182 nan 8.230 nan 0.000 0.548 108 G N -1.873 107.081 108.800 0.256 0.000 3.211 108 G HA2 -0.267 3.815 3.960 0.205 0.000 0.202 108 G HA3 -0.267 3.815 3.960 0.205 0.000 0.202 108 G C 1.060 176.241 174.900 0.468 0.000 1.035 108 G CA 0.372 45.816 45.100 0.574 0.000 0.846 108 G HN 0.269 nan 8.290 nan 0.000 0.464 109 T N -0.379 114.363 114.554 0.314 0.000 2.937 109 T HA 0.414 4.887 4.350 0.205 0.000 0.260 109 T C 1.302 176.093 174.700 0.151 0.000 1.051 109 T CA 0.773 63.005 62.100 0.221 0.000 1.141 109 T CB 0.090 69.031 68.868 0.122 0.000 0.879 109 T HN 0.382 nan 8.240 nan 0.000 0.459 110 I N 2.212 122.852 120.570 0.117 0.000 2.440 110 I HA 0.531 4.824 4.170 0.205 0.000 0.294 110 I C 0.797 176.973 176.117 0.098 0.000 0.995 110 I CA -1.285 60.066 61.300 0.084 0.000 1.306 110 I CB 1.251 39.281 38.000 0.049 0.000 1.407 110 I HN 0.254 nan 8.210 nan 0.000 0.501 111 A N 6.779 129.647 122.820 0.080 0.000 2.483 111 A HA 0.245 4.688 4.320 0.205 0.000 0.238 111 A C -0.150 177.478 177.584 0.073 0.000 1.070 111 A CA -0.103 51.979 52.037 0.076 0.000 0.770 111 A CB 0.156 19.192 19.000 0.060 0.000 1.008 111 A HN 0.560 nan 8.150 nan 0.000 0.497 112 K N 1.634 122.082 120.400 0.079 0.000 2.206 112 K HA 0.258 4.701 4.320 0.205 0.000 0.264 112 K C 1.316 177.963 176.600 0.079 0.000 0.967 112 K CA 0.235 56.571 56.287 0.083 0.000 0.844 112 K CB 1.615 34.180 32.500 0.108 0.000 1.099 112 K HN 0.827 nan 8.250 nan 0.000 0.441 113 S N 1.002 116.745 115.700 0.071 0.000 2.399 113 S HA -0.112 4.481 4.470 0.205 0.000 0.231 113 S C 1.596 176.260 174.600 0.106 0.000 1.022 113 S CA 1.252 59.495 58.200 0.072 0.000 0.983 113 S CB -0.153 63.078 63.200 0.051 0.000 0.803 113 S HN 0.720 nan 8.310 nan 0.000 0.480 114 G N 0.573 109.458 108.800 0.141 0.000 3.042 114 G HA2 0.148 4.230 3.960 0.205 0.000 0.212 114 G HA3 0.148 4.230 3.960 0.205 0.000 0.212 114 G C 1.154 176.221 174.900 0.279 0.000 1.166 114 G CA 0.610 45.863 45.100 0.256 0.000 0.767 114 G HN 0.534 nan 8.290 nan 0.000 0.546 115 T N 0.754 115.408 114.554 0.165 0.000 2.652 115 T HA -0.150 4.323 4.350 0.205 0.000 0.267 115 T C 2.182 176.942 174.700 0.101 0.000 1.039 115 T CA 1.436 63.611 62.100 0.124 0.000 1.153 115 T CB -0.109 68.792 68.868 0.056 0.000 0.863 115 T HN 0.336 nan 8.240 nan 0.000 0.428 116 K N 1.091 121.541 120.400 0.083 0.000 2.032 116 K HA -0.072 4.371 4.320 0.205 0.000 0.209 116 K C 2.587 179.217 176.600 0.050 0.000 1.048 116 K CA 1.339 57.656 56.287 0.050 0.000 0.927 116 K CB -0.389 32.142 32.500 0.051 0.000 0.712 116 K HN 0.300 nan 8.250 nan 0.000 0.441 117 A N 0.506 123.403 122.820 0.128 0.000 1.933 117 A HA -0.167 4.276 4.320 0.205 0.000 0.218 117 A C 1.959 179.559 177.584 0.026 0.000 1.175 117 A CA 1.260 53.406 52.037 0.182 0.000 0.628 117 A CB -0.713 18.512 19.000 0.375 0.000 0.814 117 A HN 0.507 nan 8.150 nan 0.000 0.444 118 F N 0.161 119.924 119.950 -0.311 0.000 2.186 118 F HA -0.073 4.581 4.527 0.212 0.000 0.299 118 F C 2.242 177.780 175.800 -0.436 0.000 1.090 118 F CA 1.595 59.080 58.000 -0.858 0.000 1.307 118 F CB -0.297 38.234 39.000 -0.781 0.000 1.019 118 F HN 0.134 nan 8.300 nan 0.000 0.489 119 M N -0.186 119.215 119.600 -0.330 0.000 2.132 119 M HA -0.197 4.405 4.480 0.205 0.000 0.263 119 M C 2.045 178.178 176.300 -0.278 0.000 1.065 119 M CA 1.797 56.903 55.300 -0.323 0.000 1.122 119 M CB -0.586 31.929 32.600 -0.143 0.000 1.365 119 M HN 0.155 nan 8.290 nan 0.000 0.411 120 E N 0.492 120.584 120.200 -0.180 0.000 2.077 120 E HA -0.158 4.314 4.350 0.205 0.000 0.193 120 E C 2.107 178.618 176.600 -0.149 0.000 0.989 120 E CA 1.244 57.574 56.400 -0.116 0.000 0.800 120 E CB -0.161 29.514 29.700 -0.041 0.000 0.746 120 E HN 0.500 nan 8.360 nan 0.000 0.452 121 A N 1.416 124.101 122.820 -0.226 0.000 1.877 121 A HA -0.171 4.272 4.320 0.205 0.000 0.216 121 A C 2.217 179.640 177.584 -0.269 0.000 1.186 121 A CA 1.052 52.967 52.037 -0.204 0.000 0.620 121 A CB -0.715 18.147 19.000 -0.230 0.000 0.822 121 A HN 0.133 nan 8.150 nan 0.000 0.443 122 L N -1.034 119.890 121.223 -0.498 0.000 2.012 122 L HA -0.301 4.162 4.340 0.205 0.000 0.210 122 L C 2.945 179.721 176.870 -0.157 0.000 1.073 122 L CA 1.932 56.539 54.840 -0.388 0.000 0.748 122 L CB -0.630 41.090 42.059 -0.565 0.000 0.891 122 L HN 0.494 nan 8.230 nan 0.000 0.431 123 Q N -0.529 119.180 119.800 -0.152 0.000 2.135 123 Q HA -0.183 4.279 4.340 0.205 0.000 0.204 123 Q C 2.058 178.028 176.000 -0.050 0.000 0.981 123 Q CA 1.738 57.493 55.803 -0.079 0.000 0.856 123 Q CB -0.235 28.457 28.738 -0.077 0.000 0.902 123 Q HN 0.550 nan 8.270 nan 0.000 0.425 124 A N -0.602 122.185 122.820 -0.055 0.000 2.235 124 A HA 0.313 4.755 4.320 0.205 0.000 0.208 124 A C 1.350 178.928 177.584 -0.011 0.000 1.172 124 A CA 0.779 52.801 52.037 -0.025 0.000 0.786 124 A CB -0.313 18.678 19.000 -0.015 0.000 0.804 124 A HN 0.467 nan 8.150 nan 0.000 0.479 125 G N -2.187 106.604 108.800 -0.016 0.000 2.159 125 G HA2 0.135 4.218 3.960 0.205 0.000 0.227 125 G HA3 0.135 4.218 3.960 0.205 0.000 0.227 125 G C 0.430 175.342 174.900 0.021 0.000 0.986 125 G CA 0.123 45.230 45.100 0.012 0.000 0.651 125 G HN 1.556 nan 8.290 nan 0.000 0.523 126 A N -0.088 122.725 122.820 -0.011 0.000 2.483 126 A HA 0.495 4.938 4.320 0.205 0.000 0.238 126 A C 0.462 178.062 177.584 0.026 0.000 1.070 126 A CA 0.943 52.988 52.037 0.012 0.000 0.770 126 A CB 0.171 19.163 19.000 -0.014 0.000 1.008 126 A HN 0.645 nan 8.150 nan 0.000 0.497 127 D N 0.410 120.849 120.400 0.066 0.000 2.372 127 D HA 0.164 4.927 4.640 0.205 0.000 0.243 127 D C 1.079 177.406 176.300 0.046 0.000 1.121 127 D CA -0.231 53.810 54.000 0.068 0.000 0.898 127 D CB 0.425 41.271 40.800 0.076 0.000 1.202 127 D HN 0.331 nan 8.370 nan 0.000 0.428 128 I N 2.332 122.878 120.570 -0.041 0.000 2.454 128 I HA -0.164 4.129 4.170 0.205 0.000 0.254 128 I C 2.011 178.132 176.117 0.007 0.000 1.156 128 I CA 1.180 62.409 61.300 -0.119 0.000 1.433 128 I CB -0.497 37.251 38.000 -0.420 0.000 1.082 128 I HN 0.447 nan 8.210 nan 0.000 0.432 129 S N -0.339 115.364 115.700 0.005 0.000 2.469 129 S HA -0.145 4.448 4.470 0.205 0.000 0.238 129 S C 1.931 176.545 174.600 0.025 0.000 0.998 129 S CA 0.949 59.141 58.200 -0.014 0.000 0.957 129 S CB -0.244 62.953 63.200 -0.005 0.000 0.764 129 S HN 0.381 nan 8.310 nan 0.000 0.514 130 M N 0.670 120.343 119.600 0.122 0.000 2.557 130 M HA 0.067 4.670 4.480 0.205 0.000 0.259 130 M C 1.917 178.254 176.300 0.062 0.000 1.086 130 M CA 0.524 55.951 55.300 0.210 0.000 1.096 130 M CB -1.129 31.718 32.600 0.413 0.000 1.424 130 M HN 0.450 nan 8.290 nan 0.000 0.488 131 I N 0.718 121.123 120.570 -0.275 0.000 2.143 131 I HA -0.300 3.993 4.170 0.205 0.000 0.245 131 I C 2.209 178.088 176.117 -0.396 0.000 1.068 131 I CA 1.941 62.737 61.300 -0.839 0.000 1.326 131 I CB -0.342 37.306 38.000 -0.587 0.000 1.028 131 I HN 0.327 nan 8.210 nan 0.000 0.412 132 G N -0.724 107.971 108.800 -0.174 0.000 2.422 132 G HA2 -0.266 3.817 3.960 0.205 0.000 0.218 132 G HA3 -0.266 3.817 3.960 0.205 0.000 0.218 132 G C 1.469 176.338 174.900 -0.051 0.000 1.146 132 G CA 0.617 45.661 45.100 -0.093 0.000 0.769 132 G HN 0.534 nan 8.290 nan 0.000 0.547 133 Q N -0.741 119.049 119.800 -0.017 0.000 2.291 133 Q HA 0.007 4.469 4.340 0.205 0.000 0.206 133 Q C 1.643 177.564 176.000 -0.132 0.000 0.976 133 Q CA 0.706 56.471 55.803 -0.062 0.000 0.875 133 Q CB -0.138 28.557 28.738 -0.070 0.000 0.927 133 Q HN 0.647 nan 8.270 nan 0.000 0.450 134 F N -0.842 119.014 119.950 -0.157 0.000 2.765 134 F HA 0.217 4.864 4.527 0.200 0.000 0.302 134 F C 1.427 177.169 175.800 -0.097 0.000 1.111 134 F CA 0.300 58.231 58.000 -0.116 0.000 1.359 134 F CB 0.694 39.617 39.000 -0.128 0.000 1.097 134 F HN 0.106 nan 8.300 nan 0.000 0.577 135 G N 0.745 109.565 108.800 0.034 0.000 2.143 135 G HA2 -0.293 3.789 3.960 0.205 0.000 0.248 135 G HA3 -0.293 3.789 3.960 0.205 0.000 0.248 135 G C 0.535 175.466 174.900 0.050 0.000 0.991 135 G CA 0.516 45.631 45.100 0.026 0.000 0.689 135 G HN 0.563 nan 8.290 nan 0.000 0.522 136 V N -2.708 117.221 119.914 0.025 0.000 2.988 136 V HA 0.692 4.935 4.120 0.205 0.000 0.356 136 V C 1.901 178.045 176.094 0.083 0.000 1.380 136 V CA 0.950 63.327 62.300 0.128 0.000 1.184 136 V CB 0.048 31.955 31.823 0.140 0.000 1.204 136 V HN 0.794 nan 8.190 nan 0.000 0.530 137 G N 0.795 109.582 108.800 -0.022 0.000 2.462 137 G HA2 -0.300 3.783 3.960 0.205 0.000 0.220 137 G HA3 -0.300 3.783 3.960 0.205 0.000 0.220 137 G C 1.128 176.004 174.900 -0.041 0.000 1.121 137 G CA 1.311 46.373 45.100 -0.062 0.000 0.758 137 G HN 0.627 nan 8.290 nan 0.000 0.559 138 F N 1.205 121.025 119.950 -0.216 0.000 2.120 138 F HA -0.136 4.286 4.527 -0.175 0.000 0.300 138 F C 2.217 177.803 175.800 -0.356 0.000 1.095 138 F CA 0.967 58.746 58.000 -0.369 0.000 1.249 138 F CB -0.410 38.235 39.000 -0.593 0.000 0.995 138 F HN 0.233 nan 8.300 nan 0.000 0.480 139 Y N 0.772 120.947 120.300 -0.209 0.000 2.569 139 Y HA -0.144 4.575 4.550 0.281 0.000 0.293 139 Y C 2.835 178.663 175.900 -0.120 0.000 1.144 139 Y CA 0.996 58.973 58.100 -0.204 0.000 1.321 139 Y CB -1.406 37.005 38.460 -0.082 0.000 0.982 139 Y HN 0.257 nan 8.280 nan 0.000 0.558 140 S N -0.410 115.248 115.700 -0.070 0.000 2.469 140 S HA -0.173 4.420 4.470 0.205 0.000 0.238 140 S C 2.235 176.776 174.600 -0.098 0.000 0.998 140 S CA 0.590 58.760 58.200 -0.050 0.000 0.957 140 S CB -0.577 62.595 63.200 -0.047 0.000 0.764 140 S HN 0.390 nan 8.310 nan 0.000 0.514 141 A N 0.787 123.454 122.820 -0.254 0.000 1.978 141 A HA -0.020 4.423 4.320 0.205 0.000 0.220 141 A C 1.751 179.028 177.584 -0.511 0.000 1.170 141 A CA 1.230 53.019 52.037 -0.412 0.000 0.636 141 A CB -1.091 17.546 19.000 -0.606 0.000 0.810 141 A HN 0.665 nan 8.150 nan 0.000 0.448 142 Y N -0.158 120.017 120.300 -0.208 0.000 2.632 142 Y HA 0.076 4.758 4.550 0.221 0.000 0.301 142 Y C 1.831 177.674 175.900 -0.095 0.000 1.172 142 Y CA 0.425 58.453 58.100 -0.120 0.000 1.328 142 Y CB -0.391 38.032 38.460 -0.062 0.000 1.016 142 Y HN 0.219 nan 8.280 nan 0.000 0.529 143 L N -0.869 120.321 121.223 -0.055 0.000 2.109 143 L HA -0.136 4.327 4.340 0.205 0.000 0.207 143 L C 2.080 178.875 176.870 -0.124 0.000 1.086 143 L CA 1.287 56.101 54.840 -0.044 0.000 0.760 143 L CB -0.334 41.696 42.059 -0.049 0.000 0.910 143 L HN 0.282 nan 8.230 nan 0.000 0.437 144 V N -4.719 115.002 119.914 -0.323 0.000 3.572 144 V HA 0.455 4.698 4.120 0.205 0.000 0.260 144 V C 0.817 176.736 176.094 -0.291 0.000 1.324 144 V CA 0.050 62.132 62.300 -0.364 0.000 1.068 144 V CB 0.018 31.371 31.823 -0.784 0.000 0.837 144 V HN 0.095 nan 8.190 nan 0.000 0.450 145 A N 1.570 124.193 122.820 -0.329 0.000 2.305 145 A HA 0.652 5.095 4.320 0.205 0.000 0.322 145 A C 0.934 178.462 177.584 -0.093 0.000 1.187 145 A CA 0.142 52.029 52.037 -0.250 0.000 0.825 145 A CB 0.962 19.740 19.000 -0.369 0.000 1.164 145 A HN 0.598 nan 8.150 nan 0.000 0.498 146 E N 1.537 121.753 120.200 0.028 0.000 2.318 146 E HA 0.092 4.565 4.350 0.205 0.000 0.193 146 E C 0.428 177.147 176.600 0.198 0.000 0.998 146 E CA 0.568 57.051 56.400 0.138 0.000 0.859 146 E CB 0.210 30.000 29.700 0.151 0.000 0.812 146 E HN 0.482 nan 8.360 nan 0.000 0.492 147 K N 0.626 121.118 120.400 0.153 0.000 2.523 147 K HA 0.421 4.864 4.320 0.205 0.000 0.257 147 K C -1.946 174.721 176.600 0.112 0.000 0.932 147 K CA -0.738 55.661 56.287 0.188 0.000 0.812 147 K CB 2.727 35.323 32.500 0.159 0.000 1.326 147 K HN -0.041 nan 8.250 nan 0.000 0.433 148 V N 2.487 122.519 119.914 0.198 0.000 2.531 148 V HA 0.444 4.687 4.120 0.205 0.000 0.301 148 V C -0.818 175.527 176.094 0.419 0.000 1.034 148 V CA -0.669 61.764 62.300 0.221 0.000 0.865 148 V CB 1.983 33.888 31.823 0.137 0.000 0.995 148 V HN 0.865 nan 8.190 nan 0.000 0.424 149 T N 4.076 118.824 114.554 0.322 0.000 2.807 149 T HA 0.613 5.086 4.350 0.205 0.000 0.279 149 T C -0.532 174.357 174.700 0.314 0.000 0.993 149 T CA -0.442 61.862 62.100 0.341 0.000 0.970 149 T CB 1.702 70.697 68.868 0.212 0.000 0.950 149 T HN 0.337 nan 8.240 nan 0.000 0.441 150 V N 5.205 125.345 119.914 0.376 0.000 2.376 150 V HA 0.424 4.667 4.120 0.205 0.000 0.287 150 V C -0.443 175.749 176.094 0.165 0.000 1.015 150 V CA -0.902 61.499 62.300 0.169 0.000 0.834 150 V CB 1.170 32.951 31.823 -0.070 0.000 1.001 150 V HN 0.740 nan 8.190 nan 0.000 0.428 151 I N 3.798 124.432 120.570 0.107 0.000 2.392 151 I HA 0.585 4.878 4.170 0.205 0.000 0.295 151 I C 0.276 176.430 176.117 0.062 0.000 0.985 151 I CA 0.120 61.482 61.300 0.103 0.000 1.221 151 I CB 1.558 39.607 38.000 0.082 0.000 1.366 151 I HN 0.597 nan 8.210 nan 0.000 0.467 152 T N 5.162 119.768 114.554 0.087 0.000 2.916 152 T HA 0.547 5.020 4.350 0.205 0.000 0.305 152 T C -1.112 173.643 174.700 0.090 0.000 1.119 152 T CA -0.629 61.509 62.100 0.064 0.000 1.008 152 T CB 1.690 70.584 68.868 0.044 0.000 1.129 152 T HN 0.564 nan 8.240 nan 0.000 0.480 153 K N 2.709 123.144 120.400 0.059 0.000 2.578 153 K HA 0.432 4.875 4.320 0.205 0.000 0.250 153 K C -1.524 175.121 176.600 0.075 0.000 0.955 153 K CA -0.722 55.599 56.287 0.056 0.000 0.825 153 K CB 0.701 33.204 32.500 0.004 0.000 1.151 153 K HN 0.699 nan 8.250 nan 0.000 0.432 154 H N 3.137 122.221 119.070 0.022 0.000 2.499 154 H HA 0.451 5.127 4.556 0.200 0.000 0.340 154 H C -0.578 174.754 175.328 0.007 0.000 1.148 154 H CA -0.556 55.499 56.048 0.011 0.000 1.215 154 H CB 1.271 31.051 29.762 0.031 0.000 1.529 154 H HN 0.630 nan 8.280 nan 0.000 0.510 155 N N 2.385 121.009 118.700 -0.125 0.000 2.407 155 N HA -0.085 4.778 4.740 0.205 0.000 0.250 155 N C -0.105 175.525 175.510 0.200 0.000 1.236 155 N CA 0.738 53.795 53.050 0.011 0.000 0.879 155 N CB 0.128 38.566 38.487 -0.083 0.000 1.088 155 N HN 0.608 nan 8.380 nan 0.000 0.450 156 D N -0.748 119.716 120.400 0.107 0.000 2.945 156 D HA -0.187 4.576 4.640 0.205 0.000 0.225 156 D C -0.633 175.731 176.300 0.107 0.000 1.158 156 D CA 1.247 55.305 54.000 0.098 0.000 0.805 156 D CB -0.781 40.076 40.800 0.094 0.000 1.098 156 D HN 0.561 nan 8.370 nan 0.000 0.426 157 D N -1.260 119.210 120.400 0.117 0.000 2.596 157 D HA 0.451 5.214 4.640 0.205 0.000 0.262 157 D C -0.180 176.139 176.300 0.031 0.000 1.210 157 D CA -0.458 53.608 54.000 0.109 0.000 0.873 157 D CB 2.224 43.132 40.800 0.180 0.000 1.408 157 D HN -0.096 nan 8.370 nan 0.000 0.441 158 V N -0.500 119.365 119.914 -0.081 0.000 3.295 158 V HA 0.536 4.778 4.120 0.205 0.000 0.308 158 V C 0.207 176.048 176.094 -0.421 0.000 1.068 158 V CA -0.615 61.535 62.300 -0.250 0.000 1.062 158 V CB 0.905 32.550 31.823 -0.297 0.000 1.162 158 V HN 0.568 nan 8.190 nan 0.000 0.456 159 Q N 0.306 119.897 119.800 -0.349 0.000 2.286 159 Q HA 0.392 4.855 4.340 0.205 0.000 0.257 159 Q C -1.733 174.028 176.000 -0.398 0.000 0.941 159 Q CA -0.167 55.485 55.803 -0.251 0.000 0.912 159 Q CB 0.648 29.323 28.738 -0.106 0.000 1.192 159 Q HN 0.775 nan 8.270 nan 0.000 0.410 160 Y N 0.937 121.273 120.300 0.059 0.000 2.509 160 Y HA 0.680 5.349 4.550 0.199 0.000 0.341 160 Y C -0.228 175.734 175.900 0.104 0.000 1.038 160 Y CA -1.022 57.128 58.100 0.083 0.000 1.089 160 Y CB 2.135 40.649 38.460 0.090 0.000 1.241 160 Y HN 0.646 nan 8.280 nan 0.000 0.468 161 A N 2.094 125.096 122.820 0.304 0.000 2.319 161 A HA 0.514 4.956 4.320 0.205 0.000 0.310 161 A C -1.797 175.991 177.584 0.341 0.000 1.152 161 A CA -0.572 51.623 52.037 0.264 0.000 0.783 161 A CB 0.279 19.390 19.000 0.186 0.000 1.184 161 A HN 0.871 nan 8.150 nan 0.000 0.474 162 W N 2.190 123.572 121.300 0.138 0.000 2.512 162 W HA 0.675 5.511 4.660 0.293 0.000 0.335 162 W C -0.253 176.372 176.519 0.177 0.000 1.088 162 W CA -0.212 57.224 57.345 0.151 0.000 1.236 162 W CB 0.958 30.434 29.460 0.028 0.000 1.307 162 W HN 0.738 nan 8.180 nan 0.000 0.567 163 E N 3.554 123.675 120.200 -0.131 0.000 2.352 163 E HA 0.440 4.913 4.350 0.205 0.000 0.280 163 E C -1.828 174.516 176.600 -0.427 0.000 0.930 163 E CA -0.612 55.724 56.400 -0.107 0.000 0.765 163 E CB 2.165 31.897 29.700 0.053 0.000 1.219 163 E HN 0.270 nan 8.360 nan 0.000 0.434 164 S N 1.392 116.999 115.700 -0.154 0.000 2.543 164 S HA 0.327 4.920 4.470 0.205 0.000 0.273 164 S C -0.857 173.928 174.600 0.308 0.000 1.152 164 S CA -0.508 57.725 58.200 0.054 0.000 0.910 164 S CB 1.665 64.954 63.200 0.148 0.000 1.105 164 S HN 0.339 nan 8.310 nan 0.000 0.465 165 S N 2.784 118.626 115.700 0.236 0.000 2.583 165 S HA 0.612 5.204 4.470 0.205 0.000 0.239 165 S C 0.889 175.606 174.600 0.194 0.000 0.966 165 S CA 0.262 58.616 58.200 0.257 0.000 0.973 165 S CB -0.274 63.018 63.200 0.153 0.000 0.794 165 S HN 1.508 nan 8.310 nan 0.000 0.463 166 A N 1.254 124.154 122.820 0.133 0.000 5.581 166 A HA 0.079 4.521 4.320 0.205 0.000 0.286 166 A C 1.448 179.083 177.584 0.085 0.000 2.048 166 A CA 0.599 52.617 52.037 -0.033 0.000 0.715 166 A CB -1.874 16.950 19.000 -0.293 0.000 1.192 166 A HN 1.765 nan 8.150 nan 0.000 0.364 167 G N -2.063 106.755 108.800 0.030 0.000 2.155 167 G HA2 0.337 4.420 3.960 0.205 0.000 0.257 167 G HA3 0.337 4.420 3.960 0.205 0.000 0.257 167 G C 1.378 176.333 174.900 0.091 0.000 0.983 167 G CA 1.076 46.208 45.100 0.053 0.000 0.676 167 G HN 3.179 nan 8.290 nan 0.000 0.528 168 G N -2.212 106.690 108.800 0.171 0.000 2.195 168 G HA2 0.229 4.312 3.960 0.205 0.000 0.224 168 G HA3 0.229 4.312 3.960 0.205 0.000 0.224 168 G C 0.561 175.676 174.900 0.358 0.000 0.990 168 G CA 1.311 46.563 45.100 0.254 0.000 0.639 168 G HN 2.583 nan 8.290 nan 0.000 0.514 169 S N -0.608 115.269 115.700 0.294 0.000 2.638 169 S HA 0.922 5.514 4.470 0.205 0.000 0.274 169 S C -0.750 173.818 174.600 -0.053 0.000 1.157 169 S CA -0.258 57.934 58.200 -0.012 0.000 0.826 169 S CB 2.567 65.703 63.200 -0.105 0.000 1.139 169 S HN 1.775 nan 8.310 nan 0.000 0.474 170 F N -1.065 118.645 119.950 -0.400 0.000 2.643 170 F HA 0.893 5.560 4.527 0.233 0.000 0.314 170 F C -0.611 174.996 175.800 -0.321 0.000 1.096 170 F CA -0.578 57.121 58.000 -0.500 0.000 0.953 170 F CB 1.303 39.728 39.000 -0.958 0.000 1.345 170 F HN 0.860 nan 8.300 nan 0.000 0.468 171 T N -0.318 114.171 114.554 -0.109 0.000 2.908 171 T HA 0.829 5.302 4.350 0.205 0.000 0.290 171 T C -1.403 173.393 174.700 0.160 0.000 1.034 171 T CA -0.813 61.274 62.100 -0.022 0.000 1.010 171 T CB 1.660 70.502 68.868 -0.045 0.000 1.068 171 T HN 0.757 nan 8.240 nan 0.000 0.481 172 V N 2.767 122.834 119.914 0.254 0.000 2.588 172 V HA 0.808 5.051 4.120 0.205 0.000 0.304 172 V C -0.157 176.080 176.094 0.237 0.000 1.042 172 V CA -0.966 61.525 62.300 0.318 0.000 0.877 172 V CB 1.708 33.776 31.823 0.408 0.000 0.996 172 V HN 1.192 nan 8.190 nan 0.000 0.425 173 R N 1.345 121.995 120.500 0.250 0.000 2.764 173 R HA 0.601 5.064 4.340 0.205 0.000 0.270 173 R C -1.045 175.419 176.300 0.273 0.000 1.014 173 R CA -0.696 55.532 56.100 0.213 0.000 0.904 173 R CB 1.713 32.090 30.300 0.129 0.000 1.236 173 R HN 0.447 nan 8.270 nan 0.000 0.466 174 T N 1.583 116.256 114.554 0.199 0.000 2.834 174 T HA 0.014 4.486 4.350 0.205 0.000 0.298 174 T C -0.526 174.198 174.700 0.040 0.000 0.966 174 T CA 0.404 62.553 62.100 0.082 0.000 1.141 174 T CB 0.525 69.409 68.868 0.027 0.000 0.905 174 T HN 0.455 nan 8.240 nan 0.000 0.535 175 D N 1.938 122.335 120.400 -0.005 0.000 2.312 175 D HA 0.189 4.952 4.640 0.205 0.000 0.252 175 D C 1.164 177.460 176.300 -0.006 0.000 1.150 175 D CA -0.242 53.768 54.000 0.017 0.000 0.870 175 D CB 0.852 41.670 40.800 0.030 0.000 1.153 175 D HN 0.532 nan 8.370 nan 0.000 0.457 176 T N 0.386 114.947 114.554 0.012 0.000 3.092 176 T HA 0.379 4.852 4.350 0.205 0.000 0.258 176 T C 1.077 175.784 174.700 0.012 0.000 1.031 176 T CA -0.352 61.751 62.100 0.006 0.000 0.925 176 T CB 0.237 69.111 68.868 0.009 0.000 1.036 176 T HN 0.273 nan 8.240 nan 0.000 0.544 177 G N 1.122 109.934 108.800 0.019 0.000 2.516 177 G HA2 0.391 4.473 3.960 0.205 0.000 0.276 177 G HA3 0.391 4.473 3.960 0.205 0.000 0.276 177 G C -0.397 174.514 174.900 0.019 0.000 1.390 177 G CA -0.727 44.387 45.100 0.024 0.000 1.050 177 G HN 0.422 nan 8.290 nan 0.000 0.519 178 E N 0.564 120.779 120.200 0.025 0.000 2.417 178 E HA 0.224 4.697 4.350 0.205 0.000 0.261 178 E C -2.058 174.552 176.600 0.018 0.000 1.000 178 E CA -0.903 55.511 56.400 0.023 0.000 0.919 178 E CB 0.407 30.126 29.700 0.031 0.000 0.955 178 E HN 0.059 nan 8.360 nan 0.000 0.455 179 P HA 0.005 nan 4.420 nan 0.000 0.268 179 P C -0.073 177.232 177.300 0.008 0.000 1.205 179 P CA 0.281 63.383 63.100 0.002 0.000 0.771 179 P CB 0.550 32.249 31.700 -0.002 0.000 0.858 180 M N 0.499 120.100 119.600 0.002 0.000 2.333 180 M HA 0.324 4.927 4.480 0.205 0.000 0.257 180 M C 1.118 177.414 176.300 -0.008 0.000 1.078 180 M CA 0.693 55.995 55.300 0.004 0.000 1.005 180 M CB 0.056 32.659 32.600 0.005 0.000 1.444 180 M HN 0.488 nan 8.290 nan 0.000 0.496 181 G N 2.178 110.971 108.800 -0.013 0.000 4.365 181 G HA2 -0.278 3.805 3.960 0.205 0.000 0.214 181 G HA3 -0.278 3.805 3.960 0.205 0.000 0.214 181 G C 0.188 175.066 174.900 -0.037 0.000 1.450 181 G CA 0.293 45.380 45.100 -0.021 0.000 0.937 181 G HN 0.648 nan 8.290 nan 0.000 0.625 182 R N 0.103 120.570 120.500 -0.054 0.000 2.764 182 R HA 0.546 5.009 4.340 0.205 0.000 0.250 182 R C -0.069 176.173 176.300 -0.097 0.000 1.122 182 R CA 0.733 56.786 56.100 -0.078 0.000 1.022 182 R CB 0.729 30.965 30.300 -0.106 0.000 1.266 182 R HN 2.356 nan 8.270 nan 0.000 0.454 183 G N 0.955 109.701 108.800 -0.090 0.000 2.293 183 G HA2 0.053 4.135 3.960 0.205 0.000 0.282 183 G HA3 0.053 4.135 3.960 0.205 0.000 0.282 183 G C -1.543 173.314 174.900 -0.072 0.000 1.299 183 G CA -0.452 44.585 45.100 -0.106 0.000 1.018 183 G HN 0.541 nan 8.290 nan 0.000 0.478 184 T N 0.287 114.790 114.554 -0.085 0.000 2.912 184 T HA 0.644 5.117 4.350 0.205 0.000 0.299 184 T C -0.670 173.995 174.700 -0.059 0.000 1.052 184 T CA -0.542 61.517 62.100 -0.069 0.000 0.996 184 T CB 1.951 70.756 68.868 -0.104 0.000 1.070 184 T HN 0.749 nan 8.240 nan 0.000 0.465 185 K N 2.396 122.779 120.400 -0.028 0.000 2.426 185 K HA 0.678 5.121 4.320 0.205 0.000 0.254 185 K C -1.490 175.119 176.600 0.014 0.000 0.936 185 K CA -0.645 55.638 56.287 -0.006 0.000 0.801 185 K CB 1.253 33.763 32.500 0.017 0.000 1.139 185 K HN 0.358 nan 8.250 nan 0.000 0.424 186 V N 6.345 126.269 119.914 0.017 0.000 2.370 186 V HA 0.394 4.637 4.120 0.205 0.000 0.283 186 V C -0.207 175.927 176.094 0.066 0.000 1.023 186 V CA -0.704 61.626 62.300 0.050 0.000 0.857 186 V CB 1.077 32.929 31.823 0.049 0.000 0.985 186 V HN 0.693 nan 8.190 nan 0.000 0.443 187 I N 6.315 126.941 120.570 0.093 0.000 2.328 187 I HA 0.387 4.680 4.170 0.205 0.000 0.287 187 I C -0.436 175.731 176.117 0.083 0.000 1.012 187 I CA -0.250 61.105 61.300 0.092 0.000 1.195 187 I CB 1.089 39.154 38.000 0.108 0.000 1.350 187 I HN 0.360 nan 8.210 nan 0.000 0.464 188 L N 6.084 127.333 121.223 0.043 0.000 2.257 188 L HA 0.321 4.784 4.340 0.205 0.000 0.290 188 L C -0.139 176.736 176.870 0.009 0.000 1.044 188 L CA -0.628 54.198 54.840 -0.022 0.000 0.810 188 L CB 0.470 42.461 42.059 -0.114 0.000 1.193 188 L HN 0.538 nan 8.230 nan 0.000 0.425 189 H N 4.448 123.499 119.070 -0.032 0.000 2.872 189 H HA 0.367 5.043 4.556 0.199 0.000 0.273 189 H C -0.359 174.949 175.328 -0.033 0.000 1.205 189 H CA -0.406 55.637 56.048 -0.008 0.000 1.342 189 H CB 0.306 30.080 29.762 0.021 0.000 1.469 189 H HN 0.442 nan 8.280 nan 0.000 0.487 190 L N 4.143 125.152 121.223 -0.356 0.000 2.485 190 L HA 0.067 4.530 4.340 0.205 0.000 0.275 190 L C 0.821 177.570 176.870 -0.202 0.000 1.207 190 L CA 0.012 54.707 54.840 -0.242 0.000 0.855 190 L CB 0.346 42.307 42.059 -0.163 0.000 1.114 190 L HN 0.568 nan 8.230 nan 0.000 0.485 191 K N 1.658 122.004 120.400 -0.091 0.000 2.414 191 K HA -0.066 4.377 4.320 0.205 0.000 0.272 191 K C 1.034 177.617 176.600 -0.028 0.000 0.993 191 K CA 0.011 56.283 56.287 -0.025 0.000 0.964 191 K CB 0.618 33.122 32.500 0.007 0.000 0.925 191 K HN 0.571 nan 8.250 nan 0.000 0.487 192 E N 1.693 121.892 120.200 -0.002 0.000 2.147 192 E HA -0.263 4.209 4.350 0.205 0.000 0.199 192 E C 0.952 177.555 176.600 0.005 0.000 1.005 192 E CA 1.930 58.331 56.400 0.001 0.000 0.810 192 E CB 0.138 29.850 29.700 0.020 0.000 0.736 192 E HN 0.637 nan 8.360 nan 0.000 0.460 193 D N -0.722 119.690 120.400 0.020 0.000 2.328 193 D HA -0.085 4.678 4.640 0.205 0.000 0.226 193 D C 0.633 176.955 176.300 0.037 0.000 1.066 193 D CA 0.199 54.216 54.000 0.029 0.000 0.861 193 D CB 0.224 41.051 40.800 0.046 0.000 0.912 193 D HN 0.105 nan 8.370 nan 0.000 0.521 194 Q N 0.240 120.061 119.800 0.034 0.000 2.175 194 Q HA 0.090 4.553 4.340 0.205 0.000 0.225 194 Q C 1.243 177.274 176.000 0.052 0.000 0.837 194 Q CA 0.196 56.049 55.803 0.084 0.000 1.032 194 Q CB 0.551 29.355 28.738 0.110 0.000 1.137 194 Q HN 0.478 nan 8.270 nan 0.000 0.483 195 T N -2.525 112.018 114.554 -0.019 0.000 3.072 195 T HA -0.134 4.338 4.350 0.205 0.000 0.266 195 T C 1.458 176.109 174.700 -0.082 0.000 1.127 195 T CA 1.022 63.103 62.100 -0.033 0.000 1.107 195 T CB 0.017 68.868 68.868 -0.028 0.000 0.910 195 T HN 0.512 nan 8.240 nan 0.000 0.513 196 E N 0.393 120.469 120.200 -0.207 0.000 2.209 196 E HA -0.228 4.245 4.350 0.205 0.000 0.196 196 E C 1.029 177.419 176.600 -0.349 0.000 0.993 196 E CA 1.051 57.259 56.400 -0.321 0.000 0.819 196 E CB -0.785 28.641 29.700 -0.458 0.000 0.745 196 E HN 0.663 nan 8.360 nan 0.000 0.477 197 Y N 0.741 121.083 120.300 0.069 0.000 2.578 197 Y HA 0.140 4.824 4.550 0.223 0.000 0.297 197 Y C 1.654 177.602 175.900 0.079 0.000 1.176 197 Y CA 0.368 58.536 58.100 0.114 0.000 1.315 197 Y CB -0.015 38.567 38.460 0.204 0.000 1.031 197 Y HN 0.055 nan 8.280 nan 0.000 0.524 198 L N -0.781 120.500 121.223 0.097 0.000 2.554 198 L HA 0.101 4.564 4.340 0.205 0.000 0.225 198 L C 0.468 177.367 176.870 0.048 0.000 1.104 198 L CA 0.076 54.959 54.840 0.072 0.000 0.866 198 L CB 0.081 42.164 42.059 0.040 0.000 1.047 198 L HN -0.036 nan 8.230 nan 0.000 0.468 199 E N 1.258 121.472 120.200 0.023 0.000 2.290 199 E HA -0.056 4.417 4.350 0.205 0.000 0.277 199 E C 0.687 177.306 176.600 0.031 0.000 1.035 199 E CA 0.057 56.465 56.400 0.013 0.000 0.873 199 E CB 1.454 31.143 29.700 -0.017 0.000 1.029 199 E HN 0.201 nan 8.360 nan 0.000 0.419 200 E N 4.717 124.936 120.200 0.031 0.000 2.049 200 E HA -0.273 4.200 4.350 0.205 0.000 0.198 200 E C 1.482 178.098 176.600 0.027 0.000 1.007 200 E CA 1.406 57.827 56.400 0.035 0.000 0.809 200 E CB 0.172 29.891 29.700 0.032 0.000 0.749 200 E HN 0.366 nan 8.360 nan 0.000 0.450 201 R N 0.497 121.007 120.500 0.016 0.000 2.115 201 R HA -0.088 4.375 4.340 0.205 0.000 0.226 201 R C 2.283 178.591 176.300 0.013 0.000 1.100 201 R CA 1.335 57.441 56.100 0.010 0.000 0.980 201 R CB -0.750 29.552 30.300 0.003 0.000 0.875 201 R HN 0.085 nan 8.270 nan 0.000 0.445 202 R N 1.543 122.051 120.500 0.014 0.000 2.075 202 R HA 0.089 4.552 4.340 0.205 0.000 0.232 202 R C 2.278 178.619 176.300 0.069 0.000 1.126 202 R CA 1.194 57.307 56.100 0.021 0.000 0.963 202 R CB -0.530 29.754 30.300 -0.027 0.000 0.858 202 R HN 0.317 nan 8.270 nan 0.000 0.435 203 I N 0.482 121.098 120.570 0.077 0.000 2.202 203 I HA -0.264 4.029 4.170 0.205 0.000 0.242 203 I C 2.193 178.333 176.117 0.039 0.000 1.091 203 I CA 1.454 62.806 61.300 0.086 0.000 1.368 203 I CB -0.268 37.780 38.000 0.080 0.000 1.058 203 I HN 0.166 nan 8.210 nan 0.000 0.410 204 K N 0.781 121.194 120.400 0.023 0.000 2.063 204 K HA -0.247 4.196 4.320 0.205 0.000 0.208 204 K C 2.001 178.594 176.600 -0.012 0.000 1.048 204 K CA 2.023 58.310 56.287 0.001 0.000 0.928 204 K CB -0.223 32.277 32.500 0.000 0.000 0.713 204 K HN 0.543 nan 8.250 nan 0.000 0.442 205 E N 0.781 120.980 120.200 -0.002 0.000 2.152 205 E HA -0.148 4.325 4.350 0.205 0.000 0.192 205 E C 1.925 178.513 176.600 -0.020 0.000 0.983 205 E CA 0.893 57.284 56.400 -0.016 0.000 0.818 205 E CB -0.269 29.426 29.700 -0.007 0.000 0.758 205 E HN 0.256 nan 8.360 nan 0.000 0.467 206 I N 1.277 121.863 120.570 0.027 0.000 2.353 206 I HA -0.197 4.096 4.170 0.205 0.000 0.248 206 I C 2.332 178.463 176.117 0.022 0.000 1.119 206 I CA 0.528 61.871 61.300 0.071 0.000 1.417 206 I CB 0.023 38.088 38.000 0.109 0.000 1.078 206 I HN 0.029 nan 8.210 nan 0.000 0.421 207 V N 0.880 120.780 119.914 -0.023 0.000 2.307 207 V HA -0.301 3.942 4.120 0.205 0.000 0.245 207 V C 2.514 178.554 176.094 -0.091 0.000 1.045 207 V CA 1.920 64.189 62.300 -0.051 0.000 1.024 207 V CB -0.634 31.159 31.823 -0.050 0.000 0.651 207 V HN 0.394 nan 8.190 nan 0.000 0.449 208 K N 0.225 120.564 120.400 -0.102 0.000 2.057 208 K HA -0.239 4.204 4.320 0.205 0.000 0.207 208 K C 2.311 178.792 176.600 -0.198 0.000 1.049 208 K CA 1.805 58.004 56.287 -0.147 0.000 0.931 208 K CB -0.141 32.292 32.500 -0.112 0.000 0.714 208 K HN 0.356 nan 8.250 nan 0.000 0.440 209 K N -0.750 119.521 120.400 -0.215 0.000 2.057 209 K HA -0.140 4.302 4.320 0.205 0.000 0.206 209 K C 1.498 177.824 176.600 -0.456 0.000 1.050 209 K CA 1.374 57.444 56.287 -0.363 0.000 0.935 209 K CB 0.107 32.315 32.500 -0.487 0.000 0.715 209 K HN 0.352 nan 8.250 nan 0.000 0.439 210 H N -1.977 117.041 119.070 -0.088 0.000 3.058 210 H HA 0.233 4.915 4.556 0.209 0.000 0.258 210 H C 0.471 175.748 175.328 -0.086 0.000 1.015 210 H CA 0.275 56.278 56.048 -0.075 0.000 1.210 210 H CB 1.275 30.988 29.762 -0.082 0.000 1.481 210 H HN 0.038 nan 8.280 nan 0.000 0.492 211 S N 1.146 116.830 115.700 -0.026 0.000 2.855 211 S HA -0.001 4.592 4.470 0.205 0.000 0.249 211 S C 1.736 176.255 174.600 -0.136 0.000 1.033 211 S CA -0.325 57.844 58.200 -0.050 0.000 1.038 211 S CB 0.768 63.946 63.200 -0.037 0.000 0.960 211 S HN 0.466 nan 8.310 nan 0.000 0.548 212 Q N 0.646 120.265 119.800 -0.302 0.000 2.291 212 Q HA -0.006 4.457 4.340 0.205 0.000 0.205 212 Q C 0.432 176.117 176.000 -0.526 0.000 0.970 212 Q CA 1.474 56.990 55.803 -0.478 0.000 0.876 212 Q CB -0.522 27.827 28.738 -0.648 0.000 0.935 212 Q HN 0.510 nan 8.270 nan 0.000 0.455 213 F N 0.912 120.853 119.950 -0.015 0.000 2.660 213 F HA 0.330 4.979 4.527 0.204 0.000 0.302 213 F C 0.539 176.323 175.800 -0.027 0.000 1.103 213 F CA -0.947 57.040 58.000 -0.022 0.000 1.340 213 F CB 0.225 39.214 39.000 -0.019 0.000 1.048 213 F HN -0.011 nan 8.300 nan 0.000 0.551 214 I N 0.860 121.472 120.570 0.070 0.000 2.618 214 I HA 0.009 4.302 4.170 0.205 0.000 0.284 214 I C 1.683 177.797 176.117 -0.005 0.000 1.146 214 I CA 0.370 61.705 61.300 0.058 0.000 1.425 214 I CB 0.566 38.604 38.000 0.064 0.000 1.383 214 I HN 0.225 nan 8.210 nan 0.000 0.562 215 G N 6.402 115.131 108.800 -0.118 0.000 3.124 215 G HA2 -0.027 4.055 3.960 0.205 0.000 0.212 215 G HA3 -0.027 4.055 3.960 0.205 0.000 0.212 215 G C -0.000 174.556 174.900 -0.573 0.000 1.181 215 G CA 0.180 45.074 45.100 -0.344 0.000 0.803 215 G HN 0.492 nan 8.290 nan 0.000 0.529 216 Y N -0.678 119.618 120.300 -0.008 0.000 2.524 216 Y HA 0.454 5.131 4.550 0.211 0.000 0.344 216 Y C -2.170 173.730 175.900 -0.000 0.000 1.012 216 Y CA -2.867 55.228 58.100 -0.007 0.000 1.068 216 Y CB 1.592 40.042 38.460 -0.017 0.000 1.249 216 Y HN -0.138 nan 8.280 nan 0.000 0.468 217 P HA 0.174 nan 4.420 nan 0.000 0.265 217 P C -0.862 176.490 177.300 0.086 0.000 1.193 217 P CA 0.417 63.572 63.100 0.092 0.000 0.765 217 P CB 0.418 32.167 31.700 0.083 0.000 0.823 218 I N 2.524 123.112 120.570 0.030 0.000 2.420 218 I HA 0.210 4.503 4.170 0.205 0.000 0.282 218 I C -0.065 176.034 176.117 -0.029 0.000 1.019 218 I CA -0.211 61.088 61.300 -0.002 0.000 1.130 218 I CB 1.395 39.389 38.000 -0.011 0.000 1.262 218 I HN 0.155 nan 8.210 nan 0.000 0.454 219 T N 6.637 121.152 114.554 -0.066 0.000 2.794 219 T HA 0.474 4.947 4.350 0.205 0.000 0.280 219 T C -0.504 174.126 174.700 -0.117 0.000 0.987 219 T CA -0.418 61.639 62.100 -0.071 0.000 0.993 219 T CB 1.781 70.606 68.868 -0.073 0.000 0.939 219 T HN 0.225 nan 8.240 nan 0.000 0.449 220 L N 4.176 125.389 121.223 -0.017 0.000 2.272 220 L HA 0.544 5.007 4.340 0.205 0.000 0.289 220 L C -1.193 175.781 176.870 0.172 0.000 1.032 220 L CA -0.580 54.267 54.840 0.013 0.000 0.810 220 L CB 0.059 42.136 42.059 0.030 0.000 1.205 220 L HN 0.441 nan 8.230 nan 0.000 0.422 221 F N 5.887 125.843 119.950 0.010 0.000 2.405 221 F HA 0.238 4.895 4.527 0.216 0.000 0.358 221 F C 0.358 176.165 175.800 0.012 0.000 1.151 221 F CA -0.905 57.099 58.000 0.008 0.000 1.161 221 F CB 0.604 39.611 39.000 0.012 0.000 1.245 221 F HN 0.329 nan 8.300 nan 0.000 0.545 222 V N 2.608 122.626 119.914 0.173 0.000 2.415 222 V HA 0.263 4.506 4.120 0.205 0.000 0.267 222 V C 0.185 176.315 176.094 0.060 0.000 1.042 222 V CA -0.847 61.508 62.300 0.092 0.000 1.000 222 V CB -0.047 31.812 31.823 0.060 0.000 1.015 222 V HN 0.745 nan 8.190 nan 0.000 0.478 223 E N 3.836 124.072 120.200 0.060 0.000 2.354 223 E HA 0.724 5.197 4.350 0.205 0.000 0.269 223 E C -0.093 176.519 176.600 0.021 0.000 1.036 223 E CA -0.198 56.226 56.400 0.039 0.000 0.876 223 E CB 1.116 30.846 29.700 0.050 0.000 1.009 223 E HN 1.089 nan 8.360 nan 0.000 0.416 224 K N 0.000 120.405 120.400 0.009 0.000 2.780 224 K HA 0.000 4.443 4.320 0.205 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