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 3p8h_1_A DATA FIRST_RESID 206 DATA SEQUENCE WSWESYLEEQ KAITAPVSLF QDSQAVTHNK NGFKLGMKLE GIDPQHPSMY DATA SEQUENCE FILTVAEVCG YRLRLHFDGY SECHDFWVNA NSPDIHPAGW FEKTGHKLQP DATA SEQUENCE PKGYKEEEFS WSQYLRSTRA QAAPKHLFVS QSHSPPPLGF QVGMKLEAVD DATA SEQUENCE RMNPSLVCVA SVTDVVDSRF LVHFDNWDDT YDYWCDPSSP YIHPVGWCQK DATA SEQUENCE QGKPLTPPQD YPDPDNFCWE KYLEETGASA VPTWAFKVRP PHSFLVNMKL DATA SEQUENCE EAVDRRNPAL IRVASVEDVE DHRIKIHFDG WSHGYDFWID ADHPDIHPAG DATA SEQUENCE WCSKTGHPLQ PPL 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 206 W HA 0.000 nan 4.660 nan 0.000 0.303 206 W C 0.000 176.476 176.519 -0.071 0.000 1.175 206 W CA 0.000 57.297 57.345 -0.079 0.000 1.226 206 W CB 0.000 29.374 29.460 -0.143 0.000 1.126 207 S N 2.602 117.885 115.700 -0.695 0.000 2.564 207 S HA 0.415 4.884 4.470 -0.001 0.000 0.274 207 S C -0.064 173.923 174.600 -1.021 0.000 1.124 207 S CA -0.827 57.062 58.200 -0.518 0.000 0.869 207 S CB 1.320 64.406 63.200 -0.190 0.000 1.105 207 S HN 0.710 nan 8.310 nan 0.000 0.472 208 W N 1.268 122.290 121.300 -0.464 0.000 2.338 208 W HA -0.047 4.612 4.660 -0.002 0.000 0.304 208 W C 2.477 178.908 176.519 -0.147 0.000 1.212 208 W CA 1.477 58.694 57.345 -0.214 0.000 1.264 208 W CB 0.004 29.509 29.460 0.075 0.000 1.142 208 W HN 0.914 nan 8.180 nan 0.000 0.512 209 E N 0.199 120.466 120.200 0.112 0.000 2.005 209 E HA -0.253 4.097 4.350 -0.001 0.000 0.198 209 E C 2.184 178.780 176.600 -0.006 0.000 1.010 209 E CA 2.362 58.795 56.400 0.056 0.000 0.825 209 E CB -0.376 29.339 29.700 0.025 0.000 0.769 209 E HN 0.211 nan 8.360 nan 0.000 0.456 210 S N -0.016 115.632 115.700 -0.087 0.000 2.399 210 S HA -0.197 4.273 4.470 -0.001 0.000 0.231 210 S C 1.899 176.454 174.600 -0.076 0.000 1.022 210 S CA 1.149 59.295 58.200 -0.090 0.000 0.983 210 S CB -0.677 62.454 63.200 -0.115 0.000 0.803 210 S HN 0.393 nan 8.310 nan 0.000 0.480 211 Y N 2.581 122.704 120.300 -0.296 0.000 2.181 211 Y HA -0.015 4.535 4.550 -0.001 0.000 0.288 211 Y C 1.901 177.804 175.900 0.005 0.000 1.146 211 Y CA 0.968 58.950 58.100 -0.197 0.000 1.164 211 Y CB -0.520 37.727 38.460 -0.356 0.000 0.982 211 Y HN 0.175 nan 8.280 nan 0.000 0.515 212 L N -0.313 120.927 121.223 0.028 0.000 2.027 212 L HA -0.188 4.151 4.340 -0.001 0.000 0.206 212 L C 2.543 179.379 176.870 -0.057 0.000 1.074 212 L CA 1.556 56.395 54.840 -0.001 0.000 0.745 212 L CB -0.687 41.444 42.059 0.120 0.000 0.898 212 L HN 0.200 nan 8.230 nan 0.000 0.433 213 E N 0.518 120.698 120.200 -0.033 0.000 2.055 213 E HA -0.322 4.027 4.350 -0.001 0.000 0.209 213 E C 2.018 178.585 176.600 -0.056 0.000 1.036 213 E CA 2.357 58.736 56.400 -0.035 0.000 0.849 213 E CB -0.130 29.554 29.700 -0.027 0.000 0.767 213 E HN 0.649 nan 8.360 nan 0.000 0.461 214 E N -0.084 120.072 120.200 -0.074 0.000 2.204 214 E HA -0.193 4.157 4.350 -0.001 0.000 0.194 214 E C 1.784 178.322 176.600 -0.103 0.000 0.989 214 E CA 0.792 57.150 56.400 -0.070 0.000 0.824 214 E CB -0.046 29.628 29.700 -0.043 0.000 0.756 214 E HN 0.168 nan 8.360 nan 0.000 0.477 215 Q N 0.966 120.652 119.800 -0.190 0.000 2.424 215 Q HA 0.009 4.349 4.340 -0.001 0.000 0.204 215 Q C -0.051 175.892 176.000 -0.096 0.000 0.933 215 Q CA 0.457 56.145 55.803 -0.192 0.000 0.929 215 Q CB 0.232 28.739 28.738 -0.384 0.000 1.037 215 Q HN 0.333 nan 8.270 nan 0.000 0.511 216 K N -0.265 120.092 120.400 -0.072 0.000 3.451 216 K HA -0.175 4.144 4.320 -0.001 0.000 0.273 216 K C -0.251 176.335 176.600 -0.022 0.000 0.944 216 K CA 0.864 57.130 56.287 -0.035 0.000 0.734 216 K CB -2.491 29.996 32.500 -0.022 0.000 1.437 216 K HN 0.201 nan 8.250 nan 0.000 0.454 217 A N 0.658 123.464 122.820 -0.022 0.000 2.387 217 A HA 0.903 5.222 4.320 -0.001 0.000 0.303 217 A C 0.017 177.623 177.584 0.036 0.000 1.145 217 A CA -0.905 51.141 52.037 0.014 0.000 0.801 217 A CB 1.140 20.154 19.000 0.023 0.000 1.342 217 A HN 0.526 nan 8.150 nan 0.000 0.440 218 I N -1.975 118.626 120.570 0.051 0.000 2.892 218 I HA 0.802 4.971 4.170 -0.001 0.000 0.306 218 I C 0.070 176.212 176.117 0.041 0.000 1.078 218 I CA -0.582 60.740 61.300 0.038 0.000 1.032 218 I CB 2.337 40.350 38.000 0.023 0.000 1.229 218 I HN 0.631 nan 8.210 nan 0.000 0.435 219 T N 1.396 115.945 114.554 -0.008 0.000 2.928 219 T HA 0.755 5.104 4.350 -0.001 0.000 0.284 219 T C 0.328 175.036 174.700 0.013 0.000 1.008 219 T CA -0.555 61.516 62.100 -0.048 0.000 1.057 219 T CB 1.373 70.106 68.868 -0.226 0.000 1.018 219 T HN 1.022 nan 8.240 nan 0.000 0.493 220 A N 3.704 126.576 122.820 0.087 0.000 2.548 220 A HA 0.425 4.745 4.320 -0.001 0.000 0.247 220 A C -2.120 175.541 177.584 0.128 0.000 1.067 220 A CA -0.947 51.158 52.037 0.114 0.000 0.757 220 A CB -1.065 18.109 19.000 0.289 0.000 0.996 220 A HN 0.711 nan 8.150 nan 0.000 0.504 221 P HA 0.099 nan 4.420 nan 0.000 0.266 221 P C 1.257 178.670 177.300 0.187 0.000 1.195 221 P CA -0.374 62.758 63.100 0.053 0.000 0.768 221 P CB 0.569 32.260 31.700 -0.014 0.000 0.838 222 V N 2.409 122.419 119.914 0.160 0.000 2.313 222 V HA -0.327 3.792 4.120 -0.001 0.000 0.253 222 V C 2.275 178.517 176.094 0.247 0.000 1.070 222 V CA 2.815 65.230 62.300 0.192 0.000 1.057 222 V CB -1.570 30.290 31.823 0.062 0.000 0.653 222 V HN 0.772 nan 8.190 nan 0.000 0.450 223 S N -0.474 115.293 115.700 0.112 0.000 2.465 223 S HA -0.130 4.339 4.470 -0.001 0.000 0.241 223 S C 1.647 176.243 174.600 -0.006 0.000 1.000 223 S CA 1.203 59.437 58.200 0.056 0.000 0.964 223 S CB -0.416 62.792 63.200 0.013 0.000 0.763 223 S HN 0.391 nan 8.310 nan 0.000 0.512 224 L N 0.039 121.198 121.223 -0.107 0.000 2.492 224 L HA 0.464 4.804 4.340 -0.001 0.000 0.223 224 L C 0.113 176.737 176.870 -0.409 0.000 1.132 224 L CA 0.409 54.973 54.840 -0.460 0.000 0.850 224 L CB -0.826 40.580 42.059 -1.087 0.000 0.966 224 L HN 0.290 nan 8.230 nan 0.000 0.454 225 F N -1.000 118.928 119.950 -0.037 0.000 2.440 225 F HA 0.388 4.915 4.527 -0.000 0.000 0.328 225 F C 0.974 176.812 175.800 0.063 0.000 1.070 225 F CA -1.151 56.899 58.000 0.084 0.000 1.011 225 F CB 0.474 39.528 39.000 0.091 0.000 1.226 225 F HN -0.177 nan 8.300 nan 0.000 0.491 226 Q N 1.534 121.497 119.800 0.272 0.000 2.474 226 Q HA -0.003 4.336 4.340 -0.001 0.000 0.256 226 Q C 0.720 176.826 176.000 0.175 0.000 1.048 226 Q CA 0.135 56.046 55.803 0.181 0.000 0.922 226 Q CB 0.494 29.320 28.738 0.146 0.000 1.288 226 Q HN 0.669 nan 8.270 nan 0.000 0.484 227 D N 0.601 121.079 120.400 0.129 0.000 2.178 227 D HA -0.141 4.499 4.640 -0.001 0.000 0.201 227 D C 1.611 177.978 176.300 0.111 0.000 0.980 227 D CA 1.717 55.781 54.000 0.107 0.000 0.842 227 D CB 0.090 40.943 40.800 0.089 0.000 0.948 227 D HN 0.587 nan 8.370 nan 0.000 0.472 228 S N 0.514 116.290 115.700 0.126 0.000 2.428 228 S HA -0.142 4.327 4.470 -0.001 0.000 0.230 228 S C 1.915 176.630 174.600 0.192 0.000 1.014 228 S CA 0.559 58.850 58.200 0.153 0.000 0.957 228 S CB -0.191 63.089 63.200 0.133 0.000 0.784 228 S HN 0.227 nan 8.310 nan 0.000 0.499 229 Q N 0.579 120.473 119.800 0.156 0.000 2.172 229 Q HA 0.212 4.551 4.340 -0.001 0.000 0.200 229 Q C 2.252 178.298 176.000 0.077 0.000 0.964 229 Q CA 1.253 57.119 55.803 0.105 0.000 0.855 229 Q CB -0.237 28.584 28.738 0.139 0.000 0.918 229 Q HN 0.800 nan 8.270 nan 0.000 0.444 230 A N -0.011 122.863 122.820 0.090 0.000 2.140 230 A HA 0.124 4.443 4.320 -0.001 0.000 0.209 230 A C 0.788 178.458 177.584 0.143 0.000 1.181 230 A CA -0.250 51.811 52.037 0.039 0.000 0.824 230 A CB 0.404 19.398 19.000 -0.010 0.000 0.879 230 A HN 0.179 nan 8.150 nan 0.000 0.480 231 V N 2.303 122.271 119.914 0.090 0.000 2.529 231 V HA 0.238 4.358 4.120 -0.001 0.000 0.292 231 V C 1.363 177.298 176.094 -0.265 0.000 1.028 231 V CA 1.474 63.693 62.300 -0.134 0.000 1.074 231 V CB 1.101 32.810 31.823 -0.190 0.000 0.958 231 V HN 0.642 nan 8.190 nan 0.000 0.481 232 T N 1.969 116.280 114.554 -0.405 0.000 2.959 232 T HA 0.095 4.445 4.350 -0.001 0.000 0.254 232 T C 1.309 175.759 174.700 -0.417 0.000 1.003 232 T CA 0.666 62.486 62.100 -0.468 0.000 0.950 232 T CB -0.281 68.392 68.868 -0.324 0.000 1.090 232 T HN 0.884 nan 8.240 nan 0.000 0.503 233 H N 0.527 119.467 119.070 -0.217 0.000 2.551 233 H HA 0.238 4.794 4.556 -0.001 0.000 0.266 233 H C -0.280 174.949 175.328 -0.164 0.000 0.977 233 H CA -0.361 55.592 56.048 -0.160 0.000 1.163 233 H CB -0.313 29.395 29.762 -0.090 0.000 1.381 233 H HN 0.163 nan 8.280 nan 0.000 0.581 234 N N 2.608 121.186 118.700 -0.203 0.000 2.475 234 N HA 0.041 4.780 4.740 -0.001 0.000 0.267 234 N C -0.190 175.269 175.510 -0.084 0.000 1.169 234 N CA 0.106 53.095 53.050 -0.102 0.000 0.947 234 N CB 1.284 39.675 38.487 -0.158 0.000 1.061 234 N HN 0.214 nan 8.380 nan 0.000 0.466 235 K N 1.182 121.619 120.400 0.061 0.000 2.202 235 K HA 0.153 4.472 4.320 -0.001 0.000 0.264 235 K C 0.194 176.928 176.600 0.225 0.000 1.010 235 K CA -0.337 56.009 56.287 0.098 0.000 0.940 235 K CB 0.357 32.894 32.500 0.062 0.000 0.983 235 K HN 0.365 nan 8.250 nan 0.000 0.475 236 N N 1.014 119.846 118.700 0.220 0.000 2.439 236 N HA 0.204 4.943 4.740 -0.001 0.000 0.249 236 N C 0.146 175.711 175.510 0.093 0.000 1.003 236 N CA -0.143 53.029 53.050 0.203 0.000 0.942 236 N CB 1.276 39.878 38.487 0.192 0.000 1.115 236 N HN 0.648 nan 8.380 nan 0.000 0.505 237 G N 2.459 111.260 108.800 0.000 0.000 3.126 237 G HA2 0.094 4.053 3.960 -0.001 0.000 0.224 237 G HA3 0.094 4.053 3.960 -0.001 0.000 0.224 237 G C -0.029 174.745 174.900 -0.210 0.000 1.142 237 G CA -0.246 44.789 45.100 -0.109 0.000 0.759 237 G HN 0.470 nan 8.290 nan 0.000 0.550 238 F N 1.980 121.853 119.950 -0.129 0.000 2.467 238 F HA 0.394 4.920 4.527 -0.001 0.000 0.362 238 F C 0.630 176.373 175.800 -0.095 0.000 1.090 238 F CA -0.180 57.731 58.000 -0.149 0.000 1.202 238 F CB 1.162 40.041 39.000 -0.203 0.000 1.113 238 F HN -0.242 nan 8.300 nan 0.000 0.541 239 K N 4.288 124.734 120.400 0.077 0.000 2.267 239 K HA 0.475 4.794 4.320 -0.001 0.000 0.246 239 K C -0.559 176.061 176.600 0.034 0.000 0.954 239 K CA -0.951 55.358 56.287 0.037 0.000 0.824 239 K CB 1.976 34.481 32.500 0.008 0.000 1.167 239 K HN 0.518 nan 8.250 nan 0.000 0.431 240 L N 0.978 122.206 121.223 0.008 0.000 2.559 240 L HA -0.030 4.310 4.340 -0.001 0.000 0.282 240 L C 1.483 178.355 176.870 0.003 0.000 1.232 240 L CA 1.242 56.076 54.840 -0.010 0.000 0.885 240 L CB -0.397 41.649 42.059 -0.021 0.000 1.131 240 L HN 1.071 nan 8.230 nan 0.000 0.498 241 G N 2.360 111.162 108.800 0.003 0.000 2.225 241 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.254 241 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.254 241 G C 0.325 175.260 174.900 0.058 0.000 0.988 241 G CA -0.116 44.998 45.100 0.023 0.000 0.625 241 G HN 0.484 nan 8.290 nan 0.000 0.527 242 M N 1.036 120.677 119.600 0.069 0.000 2.245 242 M HA 0.305 4.784 4.480 -0.001 0.000 0.344 242 M C 0.631 177.023 176.300 0.153 0.000 1.170 242 M CA 0.748 56.111 55.300 0.105 0.000 1.135 242 M CB 0.542 33.211 32.600 0.113 0.000 1.574 242 M HN 0.068 nan 8.290 nan 0.000 0.452 243 K N 4.079 124.599 120.400 0.200 0.000 2.164 243 K HA 0.793 5.113 4.320 -0.001 0.000 0.258 243 K C -0.894 175.870 176.600 0.272 0.000 0.951 243 K CA -0.648 55.826 56.287 0.311 0.000 0.844 243 K CB 1.672 34.478 32.500 0.511 0.000 1.099 243 K HN 0.580 nan 8.250 nan 0.000 0.435 244 L N -1.823 119.603 121.223 0.339 0.000 2.630 244 L HA 0.580 4.919 4.340 -0.001 0.000 0.249 244 L C -1.186 175.893 176.870 0.349 0.000 1.130 244 L CA -1.177 53.823 54.840 0.267 0.000 0.987 244 L CB 1.323 43.620 42.059 0.396 0.000 1.575 244 L HN 0.418 nan 8.230 nan 0.000 0.386 245 E N -0.859 119.486 120.200 0.242 0.000 2.256 245 E HA 0.763 5.112 4.350 -0.001 0.000 0.267 245 E C -0.905 175.802 176.600 0.178 0.000 0.892 245 E CA -0.878 55.691 56.400 0.281 0.000 0.775 245 E CB 2.312 32.227 29.700 0.358 0.000 1.207 245 E HN 0.942 nan 8.360 nan 0.000 0.420 246 G N 1.147 110.099 108.800 0.254 0.000 2.673 246 G HA2 0.448 4.407 3.960 -0.001 0.000 0.292 246 G HA3 0.448 4.407 3.960 -0.001 0.000 0.292 246 G C -0.803 174.267 174.900 0.282 0.000 1.450 246 G CA -0.994 44.224 45.100 0.197 0.000 0.837 246 G HN 0.602 nan 8.290 nan 0.000 0.505 247 I N -0.839 119.800 120.570 0.115 0.000 2.754 247 I HA 0.404 4.574 4.170 -0.001 0.000 0.285 247 I C -0.294 175.820 176.117 -0.005 0.000 1.166 247 I CA -0.464 60.812 61.300 -0.041 0.000 1.417 247 I CB 1.040 38.965 38.000 -0.125 0.000 1.382 247 I HN 0.268 nan 8.210 nan 0.000 0.588 248 D N 7.021 127.463 120.400 0.070 0.000 2.343 248 D HA 0.226 4.866 4.640 -0.001 0.000 0.255 248 D C -1.736 174.471 176.300 -0.155 0.000 1.187 248 D CA -2.331 51.648 54.000 -0.034 0.000 0.875 248 D CB 1.592 42.386 40.800 -0.011 0.000 1.136 248 D HN 0.349 nan 8.370 nan 0.000 0.469 249 P HA -0.146 nan 4.420 nan 0.000 0.217 249 P C 0.961 178.173 177.300 -0.147 0.000 1.148 249 P CA 1.120 64.051 63.100 -0.281 0.000 0.828 249 P CB 0.345 31.799 31.700 -0.409 0.000 0.783 250 Q N -1.915 117.803 119.800 -0.136 0.000 2.432 250 Q HA -0.020 4.320 4.340 -0.001 0.000 0.205 250 Q C 0.156 176.005 176.000 -0.251 0.000 0.945 250 Q CA 0.801 56.516 55.803 -0.147 0.000 0.924 250 Q CB -0.041 28.641 28.738 -0.093 0.000 1.016 250 Q HN 0.410 nan 8.270 nan 0.000 0.503 251 H N -1.452 117.561 119.070 -0.095 0.000 2.538 251 H HA 0.189 4.745 4.556 -0.001 0.000 0.239 251 H C -2.185 173.145 175.328 0.004 0.000 1.401 251 H CA -1.622 54.407 56.048 -0.032 0.000 1.499 251 H CB 1.533 31.289 29.762 -0.011 0.000 1.624 251 H HN 0.068 nan 8.280 nan 0.000 0.524 252 P HA -0.116 nan 4.420 nan 0.000 0.234 252 P C 1.519 178.932 177.300 0.188 0.000 1.167 252 P CA 0.930 64.137 63.100 0.179 0.000 0.763 252 P CB 0.303 32.128 31.700 0.210 0.000 0.835 253 S N -2.951 112.791 115.700 0.071 0.000 2.556 253 S HA 0.206 4.675 4.470 -0.001 0.000 0.216 253 S C 0.673 175.260 174.600 -0.021 0.000 0.970 253 S CA -0.125 58.094 58.200 0.030 0.000 0.912 253 S CB -0.574 62.635 63.200 0.015 0.000 0.790 253 S HN -0.032 nan 8.310 nan 0.000 0.504 254 M N 1.321 120.878 119.600 -0.070 0.000 2.528 254 M HA 0.512 4.992 4.480 -0.001 0.000 0.321 254 M C -1.716 174.503 176.300 -0.135 0.000 1.153 254 M CA -0.651 54.629 55.300 -0.033 0.000 0.951 254 M CB 2.032 34.702 32.600 0.117 0.000 1.705 254 M HN 0.137 nan 8.290 nan 0.000 0.451 255 Y N 1.012 121.386 120.300 0.124 0.000 2.409 255 Y HA 0.653 5.202 4.550 -0.001 0.000 0.343 255 Y C -0.945 174.895 175.900 -0.100 0.000 0.973 255 Y CA -0.550 57.655 58.100 0.175 0.000 1.064 255 Y CB 1.595 40.210 38.460 0.257 0.000 1.207 255 Y HN 0.480 nan 8.280 nan 0.000 0.452 256 F N 2.137 122.198 119.950 0.186 0.000 2.611 256 F HA 0.543 5.069 4.527 -0.001 0.000 0.324 256 F C -0.464 175.347 175.800 0.017 0.000 1.061 256 F CA -1.279 56.761 58.000 0.066 0.000 0.954 256 F CB 1.298 40.425 39.000 0.212 0.000 1.301 256 F HN 0.150 nan 8.300 nan 0.000 0.482 257 I N 3.616 124.232 120.570 0.076 0.000 2.471 257 I HA 0.222 4.391 4.170 -0.001 0.000 0.286 257 I C -0.313 175.896 176.117 0.154 0.000 1.079 257 I CA 0.109 61.433 61.300 0.041 0.000 1.398 257 I CB -0.120 37.722 38.000 -0.263 0.000 1.403 257 I HN 0.339 nan 8.210 nan 0.000 0.530 258 L N 5.764 127.095 121.223 0.181 0.000 2.388 258 L HA 0.559 4.898 4.340 -0.001 0.000 0.264 258 L C -0.084 176.862 176.870 0.126 0.000 0.998 258 L CA -0.528 54.345 54.840 0.055 0.000 0.817 258 L CB 2.425 44.440 42.059 -0.073 0.000 1.338 258 L HN 0.469 nan 8.230 nan 0.000 0.414 259 T N 0.844 115.449 114.554 0.084 0.000 2.841 259 T HA 0.356 4.705 4.350 -0.001 0.000 0.283 259 T C -0.204 174.479 174.700 -0.028 0.000 1.000 259 T CA -0.494 61.663 62.100 0.095 0.000 0.977 259 T CB 2.128 71.088 68.868 0.153 0.000 0.979 259 T HN 0.205 nan 8.240 nan 0.000 0.446 260 V N 3.261 123.147 119.914 -0.046 0.000 2.475 260 V HA 0.181 4.300 4.120 -0.001 0.000 0.292 260 V C 1.267 177.284 176.094 -0.128 0.000 1.003 260 V CA 0.427 62.648 62.300 -0.131 0.000 1.120 260 V CB -0.052 31.734 31.823 -0.061 0.000 0.937 260 V HN 1.158 nan 8.190 nan 0.000 0.476 261 A N 4.316 127.011 122.820 -0.208 0.000 2.014 261 A HA 0.266 4.585 4.320 -0.001 0.000 0.210 261 A C 0.848 178.315 177.584 -0.195 0.000 1.188 261 A CA 0.396 52.314 52.037 -0.198 0.000 0.731 261 A CB 0.259 19.123 19.000 -0.225 0.000 0.858 261 A HN 0.764 nan 8.150 nan 0.000 0.464 262 E N -0.934 119.107 120.200 -0.264 0.000 2.372 262 E HA 0.534 4.884 4.350 -0.001 0.000 0.279 262 E C -2.128 174.367 176.600 -0.176 0.000 0.946 262 E CA -0.525 55.759 56.400 -0.192 0.000 0.769 262 E CB 2.365 31.952 29.700 -0.188 0.000 1.230 262 E HN -0.023 nan 8.360 nan 0.000 0.442 263 V N 2.497 122.389 119.914 -0.038 0.000 2.531 263 V HA 0.441 4.560 4.120 -0.001 0.000 0.301 263 V C -0.806 175.354 176.094 0.111 0.000 1.034 263 V CA -0.795 61.522 62.300 0.029 0.000 0.865 263 V CB 1.429 33.263 31.823 0.019 0.000 0.995 263 V HN 0.795 nan 8.190 nan 0.000 0.424 264 C N 5.170 124.601 119.300 0.219 0.000 2.383 264 C HA 0.773 5.232 4.460 -0.001 0.000 0.330 264 C C 1.111 176.192 174.990 0.151 0.000 1.168 264 C CA 0.594 59.683 59.018 0.118 0.000 1.374 264 C CB -0.328 27.420 27.740 0.013 0.000 2.014 264 C HN 1.561 nan 8.230 nan 0.000 0.439 265 G N 4.794 113.631 108.800 0.061 0.000 2.591 265 G HA2 -0.365 3.595 3.960 -0.001 0.000 0.298 265 G HA3 -0.365 3.595 3.960 -0.001 0.000 0.298 265 G C 0.292 175.250 174.900 0.097 0.000 1.195 265 G CA 1.135 46.266 45.100 0.053 0.000 0.989 265 G HN 1.159 nan 8.290 nan 0.000 0.551 266 Y N 3.852 124.062 120.300 -0.150 0.000 2.462 266 Y HA 0.446 4.995 4.550 -0.001 0.000 0.293 266 Y C 1.672 177.611 175.900 0.065 0.000 1.195 266 Y CA 0.447 58.488 58.100 -0.098 0.000 1.276 266 Y CB -0.061 38.247 38.460 -0.253 0.000 1.082 266 Y HN 0.393 nan 8.280 nan 0.000 0.514 267 R N 0.516 121.101 120.500 0.141 0.000 2.828 267 R HA 0.720 5.059 4.340 -0.001 0.000 0.264 267 R C -1.369 175.035 176.300 0.174 0.000 1.022 267 R CA -1.065 55.151 56.100 0.194 0.000 1.021 267 R CB 1.862 32.399 30.300 0.395 0.000 1.163 267 R HN 0.146 nan 8.270 nan 0.000 0.494 268 L N -1.964 119.301 121.223 0.071 0.000 2.434 268 L HA 0.671 5.010 4.340 -0.001 0.000 0.260 268 L C -0.832 175.727 176.870 -0.520 0.000 0.983 268 L CA -1.159 53.566 54.840 -0.191 0.000 0.820 268 L CB 2.195 44.021 42.059 -0.389 0.000 1.361 268 L HN 0.489 nan 8.230 nan 0.000 0.410 269 R N 2.415 122.351 120.500 -0.941 0.000 2.294 269 R HA 0.785 5.125 4.340 -0.001 0.000 0.319 269 R C -1.563 174.245 176.300 -0.820 0.000 0.984 269 R CA -0.440 54.877 56.100 -1.304 0.000 0.861 269 R CB 1.130 30.424 30.300 -1.676 0.000 1.104 269 R HN 0.820 nan 8.270 nan 0.000 0.451 270 L N 3.183 123.859 121.223 -0.912 0.000 2.334 270 L HA 0.464 4.804 4.340 -0.001 0.000 0.273 270 L C -0.529 176.024 176.870 -0.529 0.000 1.013 270 L CA -1.063 53.326 54.840 -0.751 0.000 0.816 270 L CB 1.758 43.217 42.059 -1.000 0.000 1.278 270 L HN 0.702 nan 8.230 nan 0.000 0.431 271 H N 1.098 119.932 119.070 -0.393 0.000 2.600 271 H HA 0.427 4.982 4.556 -0.001 0.000 0.357 271 H C -1.332 173.923 175.328 -0.121 0.000 1.106 271 H CA -0.641 55.302 56.048 -0.176 0.000 1.193 271 H CB 1.236 30.949 29.762 -0.081 0.000 1.594 271 H HN 0.287 nan 8.280 nan 0.000 0.526 272 F N 3.427 123.091 119.950 -0.476 0.000 2.509 272 F HA 0.120 4.646 4.527 -0.001 0.000 0.350 272 F C 0.269 175.912 175.800 -0.261 0.000 1.220 272 F CA -0.489 57.352 58.000 -0.266 0.000 1.151 272 F CB -0.287 38.553 39.000 -0.268 0.000 1.379 272 F HN 0.604 nan 8.300 nan 0.000 0.610 273 D N 2.398 122.863 120.400 0.109 0.000 2.923 273 D HA 0.161 4.801 4.640 -0.001 0.000 0.220 273 D C 1.237 177.665 176.300 0.213 0.000 1.099 273 D CA 2.014 56.158 54.000 0.240 0.000 0.807 273 D CB 0.365 41.327 40.800 0.270 0.000 1.155 273 D HN 0.835 nan 8.370 nan 0.000 0.524 274 G N 1.016 109.924 108.800 0.180 0.000 2.284 274 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.247 274 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.247 274 G C 0.183 174.986 174.900 -0.163 0.000 1.012 274 G CA 0.242 45.339 45.100 -0.005 0.000 0.618 274 G HN 0.488 nan 8.290 nan 0.000 0.521 275 Y N 0.910 121.251 120.300 0.069 0.000 2.518 275 Y HA 0.693 5.242 4.550 -0.001 0.000 0.332 275 Y C 1.201 177.187 175.900 0.144 0.000 1.276 275 Y CA -0.016 58.123 58.100 0.065 0.000 1.418 275 Y CB 0.777 39.217 38.460 -0.034 0.000 1.527 275 Y HN 0.206 nan 8.280 nan 0.000 0.549 276 S N 0.909 116.839 115.700 0.383 0.000 2.580 276 S HA 0.004 4.473 4.470 -0.001 0.000 0.274 276 S C 1.091 175.859 174.600 0.280 0.000 1.329 276 S CA -0.616 57.740 58.200 0.260 0.000 1.036 276 S CB 0.546 63.821 63.200 0.125 0.000 0.919 276 S HN 0.760 nan 8.310 nan 0.000 0.515 277 E N 2.625 122.985 120.200 0.268 0.000 2.401 277 E HA -0.145 4.205 4.350 -0.001 0.000 0.199 277 E C 1.916 178.589 176.600 0.122 0.000 1.023 277 E CA 1.311 57.872 56.400 0.268 0.000 0.859 277 E CB -1.295 28.479 29.700 0.124 0.000 0.780 277 E HN 0.751 nan 8.360 nan 0.000 0.523 278 C N 0.324 119.609 119.300 -0.026 0.000 2.491 278 C HA 0.138 4.597 4.460 -0.001 0.000 0.277 278 C C 1.957 176.833 174.990 -0.189 0.000 1.455 278 C CA 0.053 58.990 59.018 -0.135 0.000 1.758 278 C CB -1.337 26.266 27.740 -0.228 0.000 1.745 278 C HN 0.288 nan 8.230 nan 0.000 0.558 279 H N 0.090 119.235 119.070 0.125 0.000 2.553 279 H HA 0.194 4.749 4.556 -0.001 0.000 0.265 279 H C -0.114 175.410 175.328 0.326 0.000 0.964 279 H CA 0.333 56.473 56.048 0.153 0.000 1.156 279 H CB -0.347 29.423 29.762 0.013 0.000 1.411 279 H HN 0.500 nan 8.280 nan 0.000 0.558 280 D N 1.642 122.238 120.400 0.326 0.000 2.548 280 D HA 0.022 4.661 4.640 -0.001 0.000 0.231 280 D C 0.352 176.768 176.300 0.193 0.000 1.142 280 D CA 0.794 54.898 54.000 0.173 0.000 0.866 280 D CB 0.260 41.071 40.800 0.018 0.000 1.190 280 D HN 0.231 nan 8.370 nan 0.000 0.469 281 F N -1.224 118.645 119.950 -0.134 0.000 2.643 281 F HA 0.724 5.251 4.527 -0.001 0.000 0.314 281 F C -1.472 174.196 175.800 -0.221 0.000 1.096 281 F CA -1.497 56.459 58.000 -0.074 0.000 0.953 281 F CB 0.992 39.996 39.000 0.007 0.000 1.345 281 F HN 0.147 nan 8.300 nan 0.000 0.468 282 W N 2.384 123.688 121.300 0.007 0.000 2.520 282 W HA 0.699 5.358 4.660 -0.001 0.000 0.323 282 W C -0.747 175.758 176.519 -0.024 0.000 1.062 282 W CA -0.757 56.532 57.345 -0.093 0.000 1.215 282 W CB 1.906 31.365 29.460 -0.001 0.000 1.340 282 W HN 0.576 nan 8.180 nan 0.000 0.516 283 V N 0.288 120.237 119.914 0.058 0.000 3.141 283 V HA 0.600 4.720 4.120 -0.001 0.000 0.312 283 V C -0.443 175.645 176.094 -0.010 0.000 1.157 283 V CA -1.378 60.945 62.300 0.038 0.000 1.041 283 V CB 1.641 33.424 31.823 -0.067 0.000 1.071 283 V HN 0.505 nan 8.190 nan 0.000 0.441 284 N N 0.827 119.514 118.700 -0.022 0.000 2.513 284 N HA 0.483 5.223 4.740 -0.001 0.000 0.274 284 N C 1.156 176.455 175.510 -0.352 0.000 1.189 284 N CA 0.214 53.206 53.050 -0.096 0.000 0.975 284 N CB 1.725 40.261 38.487 0.082 0.000 1.157 284 N HN 1.052 nan 8.380 nan 0.000 0.465 285 A N 1.500 123.915 122.820 -0.676 0.000 2.076 285 A HA -0.210 4.110 4.320 -0.001 0.000 0.220 285 A C 1.202 178.581 177.584 -0.342 0.000 1.160 285 A CA 1.440 53.106 52.037 -0.617 0.000 0.653 285 A CB -0.544 17.972 19.000 -0.807 0.000 0.801 285 A HN 0.780 nan 8.150 nan 0.000 0.455 286 N N -0.457 118.075 118.700 -0.280 0.000 2.251 286 N HA 0.058 4.797 4.740 -0.001 0.000 0.217 286 N C 0.138 175.638 175.510 -0.017 0.000 1.124 286 N CA 0.522 53.572 53.050 0.001 0.000 0.843 286 N CB -0.562 38.060 38.487 0.225 0.000 1.024 286 N HN 0.156 nan 8.380 nan 0.000 0.501 287 S N 1.774 117.416 115.700 -0.097 0.000 2.549 287 S HA 0.133 4.603 4.470 -0.001 0.000 0.286 287 S C -1.425 173.096 174.600 -0.130 0.000 1.314 287 S CA -0.820 57.315 58.200 -0.108 0.000 1.062 287 S CB 0.720 63.835 63.200 -0.142 0.000 0.865 287 S HN 0.223 nan 8.310 nan 0.000 0.498 288 P HA 0.204 nan 4.420 nan 0.000 0.255 288 P C -0.164 176.904 177.300 -0.387 0.000 1.248 288 P CA 0.184 63.164 63.100 -0.199 0.000 0.807 288 P CB 0.122 31.731 31.700 -0.151 0.000 1.150 289 D N 0.579 120.749 120.400 -0.383 0.000 2.342 289 D HA 0.150 4.790 4.640 -0.001 0.000 0.221 289 D C 0.946 176.972 176.300 -0.458 0.000 1.101 289 D CA 0.233 53.972 54.000 -0.436 0.000 0.837 289 D CB 0.748 41.373 40.800 -0.290 0.000 0.938 289 D HN 0.382 nan 8.370 nan 0.000 0.508 290 I N -2.432 117.789 120.570 -0.583 0.000 2.689 290 I HA 0.487 4.656 4.170 -0.001 0.000 0.299 290 I C -0.875 174.793 176.117 -0.748 0.000 1.059 290 I CA -0.784 60.262 61.300 -0.423 0.000 1.055 290 I CB 2.638 40.599 38.000 -0.066 0.000 1.243 290 I HN -0.260 nan 8.210 nan 0.000 0.425 291 H N 2.178 121.042 119.070 -0.342 0.000 2.961 291 H HA 0.497 5.052 4.556 -0.001 0.000 0.371 291 H C -2.788 171.842 175.328 -1.163 0.000 1.190 291 H CA -1.829 53.637 56.048 -0.970 0.000 1.138 291 H CB 2.379 31.301 29.762 -1.400 0.000 1.816 291 H HN 0.420 nan 8.280 nan 0.000 0.551 292 P HA 0.082 nan 4.420 nan 0.000 0.271 292 P C -0.202 176.882 177.300 -0.359 0.000 1.216 292 P CA -0.294 62.296 63.100 -0.851 0.000 0.776 292 P CB 0.389 31.733 31.700 -0.594 0.000 0.881 293 A N 2.566 125.103 122.820 -0.472 0.000 2.598 293 A HA 0.305 4.624 4.320 -0.001 0.000 0.239 293 A C 1.571 178.879 177.584 -0.461 0.000 1.032 293 A CA 1.126 52.621 52.037 -0.904 0.000 0.760 293 A CB -1.614 16.331 19.000 -1.758 0.000 0.946 293 A HN 0.923 nan 8.150 nan 0.000 0.512 294 G N 1.288 110.039 108.800 -0.081 0.000 2.232 294 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.226 294 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.226 294 G C 0.851 175.847 174.900 0.160 0.000 0.996 294 G CA 0.959 46.147 45.100 0.146 0.000 0.626 294 G HN 1.519 nan 8.290 nan 0.000 0.509 295 W N 2.039 123.349 121.300 0.017 0.000 2.358 295 W HA 0.061 4.720 4.660 -0.001 0.000 0.303 295 W C 2.350 178.838 176.519 -0.051 0.000 1.208 295 W CA 2.744 60.040 57.345 -0.081 0.000 1.274 295 W CB -0.521 28.834 29.460 -0.176 0.000 1.138 295 W HN 0.540 nan 8.180 nan 0.000 0.515 296 F N 2.218 122.189 119.950 0.035 0.000 2.091 296 F HA -0.285 4.241 4.527 -0.001 0.000 0.299 296 F C 2.184 177.841 175.800 -0.239 0.000 1.103 296 F CA 2.226 60.101 58.000 -0.208 0.000 1.228 296 F CB -1.444 37.595 39.000 0.066 0.000 0.984 296 F HN 0.194 nan 8.300 nan 0.000 0.477 297 E N 0.975 120.366 120.200 -1.348 0.000 2.358 297 E HA -0.114 4.235 4.350 -0.001 0.000 0.195 297 E C 1.614 177.905 176.600 -0.515 0.000 1.010 297 E CA 0.842 56.625 56.400 -1.029 0.000 0.856 297 E CB -0.427 28.608 29.700 -1.108 0.000 0.795 297 E HN 0.585 nan 8.360 nan 0.000 0.504 298 K N 0.522 120.655 120.400 -0.445 0.000 2.361 298 K HA 0.024 4.343 4.320 -0.001 0.000 0.196 298 K C 1.526 177.922 176.600 -0.340 0.000 1.039 298 K CA 1.346 57.450 56.287 -0.305 0.000 1.001 298 K CB 0.515 32.894 32.500 -0.202 0.000 0.795 298 K HN 0.246 nan 8.250 nan 0.000 0.495 299 T N -4.143 110.104 114.554 -0.510 0.000 3.043 299 T HA 0.238 4.587 4.350 -0.001 0.000 0.272 299 T C 0.976 175.359 174.700 -0.528 0.000 0.990 299 T CA 0.169 61.970 62.100 -0.499 0.000 0.897 299 T CB 1.041 69.439 68.868 -0.783 0.000 1.111 299 T HN 0.168 nan 8.240 nan 0.000 0.529 300 G N 1.888 110.388 108.800 -0.501 0.000 2.207 300 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.216 300 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.216 300 G C -0.381 174.180 174.900 -0.565 0.000 1.053 300 G CA -0.333 44.492 45.100 -0.459 0.000 0.764 300 G HN 0.748 nan 8.290 nan 0.000 0.495 301 H N 0.027 118.942 119.070 -0.258 0.000 2.569 301 H HA 0.399 4.954 4.556 -0.001 0.000 0.357 301 H C 0.259 175.659 175.328 0.120 0.000 1.153 301 H CA -0.527 55.465 56.048 -0.095 0.000 1.193 301 H CB 1.498 31.047 29.762 -0.355 0.000 1.602 301 H HN 0.310 nan 8.280 nan 0.000 0.523 302 K N 1.778 122.351 120.400 0.288 0.000 2.218 302 K HA 0.310 4.629 4.320 -0.001 0.000 0.276 302 K C -0.504 176.202 176.600 0.177 0.000 1.022 302 K CA -0.772 55.651 56.287 0.227 0.000 0.946 302 K CB 1.273 33.844 32.500 0.118 0.000 1.000 302 K HN 0.101 nan 8.250 nan 0.000 0.468 303 L N 2.878 124.067 121.223 -0.057 0.000 2.305 303 L HA 0.147 4.486 4.340 -0.001 0.000 0.284 303 L C -0.773 175.826 176.870 -0.453 0.000 1.013 303 L CA -0.352 54.242 54.840 -0.410 0.000 0.819 303 L CB 1.494 42.850 42.059 -1.173 0.000 1.227 303 L HN 0.460 nan 8.230 nan 0.000 0.417 304 Q N 6.649 126.100 119.800 -0.580 0.000 2.296 304 Q HA 0.370 4.709 4.340 -0.001 0.000 0.262 304 Q C -2.300 173.348 176.000 -0.587 0.000 0.981 304 Q CA -1.691 53.742 55.803 -0.616 0.000 0.905 304 Q CB 0.679 28.800 28.738 -1.028 0.000 1.186 304 Q HN 0.464 nan 8.270 nan 0.000 0.399 305 P HA 0.304 nan 4.420 nan 0.000 0.278 305 P C -2.522 174.589 177.300 -0.316 0.000 1.266 305 P CA -1.828 60.908 63.100 -0.606 0.000 0.807 305 P CB -0.301 31.173 31.700 -0.377 0.000 1.094 306 P HA 0.005 nan 4.420 nan 0.000 0.264 306 P C 0.090 177.373 177.300 -0.028 0.000 1.179 306 P CA 0.316 63.330 63.100 -0.144 0.000 0.763 306 P CB 0.123 31.661 31.700 -0.270 0.000 0.806 307 K N 2.207 122.455 120.400 -0.253 0.000 2.511 307 K HA 0.035 4.354 4.320 -0.001 0.000 0.277 307 K C 1.327 177.886 176.600 -0.069 0.000 1.025 307 K CA 1.453 57.516 56.287 -0.373 0.000 1.112 307 K CB -0.746 31.235 32.500 -0.866 0.000 0.859 307 K HN 0.771 nan 8.250 nan 0.000 0.485 308 G N 2.883 111.675 108.800 -0.014 0.000 2.308 308 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.221 308 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.221 308 G C -0.449 174.466 174.900 0.024 0.000 1.032 308 G CA -0.033 45.073 45.100 0.011 0.000 0.623 308 G HN 0.575 nan 8.290 nan 0.000 0.506 309 Y N 1.933 122.211 120.300 -0.037 0.000 2.326 309 Y HA 0.536 5.086 4.550 -0.001 0.000 0.333 309 Y C 0.940 176.826 175.900 -0.024 0.000 1.240 309 Y CA 0.764 58.854 58.100 -0.017 0.000 1.365 309 Y CB 0.719 39.168 38.460 -0.018 0.000 1.289 309 Y HN 0.559 nan 8.280 nan 0.000 0.548 310 K N 0.453 120.935 120.400 0.137 0.000 2.123 310 K HA 0.578 4.897 4.320 -0.001 0.000 0.259 310 K C 0.835 177.496 176.600 0.101 0.000 0.960 310 K CA -0.037 56.300 56.287 0.083 0.000 0.872 310 K CB 0.174 32.700 32.500 0.044 0.000 1.079 310 K HN 0.799 nan 8.250 nan 0.000 0.440 311 E N 0.415 120.643 120.200 0.047 0.000 2.401 311 E HA -0.109 4.241 4.350 -0.001 0.000 0.199 311 E C 0.786 177.436 176.600 0.084 0.000 1.023 311 E CA 1.527 57.947 56.400 0.034 0.000 0.859 311 E CB -0.321 29.377 29.700 -0.004 0.000 0.780 311 E HN 0.734 nan 8.360 nan 0.000 0.523 312 E N -1.018 119.231 120.200 0.082 0.000 2.542 312 E HA 0.237 4.586 4.350 -0.001 0.000 0.224 312 E C -0.196 176.462 176.600 0.095 0.000 1.110 312 E CA -0.048 56.403 56.400 0.084 0.000 1.350 312 E CB 0.328 30.061 29.700 0.055 0.000 1.302 312 E HN 0.549 nan 8.360 nan 0.000 0.435 313 E N -0.278 120.011 120.200 0.147 0.000 2.671 313 E HA 0.070 4.420 4.350 -0.001 0.000 0.204 313 E C -0.835 175.926 176.600 0.268 0.000 0.940 313 E CA -0.166 56.335 56.400 0.168 0.000 1.328 313 E CB 0.704 30.487 29.700 0.139 0.000 1.214 313 E HN 0.075 nan 8.360 nan 0.000 0.624 314 F N 1.895 121.888 119.950 0.071 0.000 2.420 314 F HA 0.516 5.042 4.527 -0.001 0.000 0.342 314 F C -0.432 175.357 175.800 -0.019 0.000 1.113 314 F CA -0.474 57.492 58.000 -0.057 0.000 1.059 314 F CB 1.610 40.433 39.000 -0.296 0.000 1.128 314 F HN -0.216 nan 8.300 nan 0.000 0.475 315 S N 5.724 120.867 115.700 -0.928 0.000 2.677 315 S HA 0.192 4.661 4.470 -0.001 0.000 0.283 315 S C 0.257 174.377 174.600 -0.800 0.000 1.159 315 S CA -0.751 57.126 58.200 -0.537 0.000 1.001 315 S CB 0.275 63.372 63.200 -0.170 0.000 1.032 315 S HN 0.874 nan 8.310 nan 0.000 0.487 316 W N 3.212 124.275 121.300 -0.394 0.000 2.302 316 W HA -0.245 4.414 4.660 -0.001 0.000 0.320 316 W C 2.801 179.301 176.519 -0.032 0.000 1.241 316 W CA 2.290 59.584 57.345 -0.085 0.000 1.264 316 W CB -0.479 29.093 29.460 0.187 0.000 1.154 316 W HN 0.903 nan 8.180 nan 0.000 0.483 317 S N -0.430 115.407 115.700 0.227 0.000 2.370 317 S HA -0.350 4.119 4.470 -0.001 0.000 0.226 317 S C 1.661 176.314 174.600 0.088 0.000 1.033 317 S CA 1.592 59.881 58.200 0.149 0.000 1.011 317 S CB -0.954 62.309 63.200 0.105 0.000 0.852 317 S HN 0.383 nan 8.310 nan 0.000 0.457 318 Q N 0.537 120.349 119.800 0.021 0.000 2.084 318 Q HA -0.129 4.210 4.340 -0.001 0.000 0.202 318 Q C 1.935 177.970 176.000 0.058 0.000 0.978 318 Q CA 1.665 57.478 55.803 0.017 0.000 0.844 318 Q CB -0.820 27.908 28.738 -0.017 0.000 0.898 318 Q HN 0.673 nan 8.270 nan 0.000 0.426 319 Y N 0.077 120.275 120.300 -0.170 0.000 2.293 319 Y HA -0.052 4.497 4.550 -0.001 0.000 0.291 319 Y C 1.599 177.529 175.900 0.050 0.000 1.137 319 Y CA 1.262 59.293 58.100 -0.115 0.000 1.202 319 Y CB -0.023 38.224 38.460 -0.355 0.000 0.990 319 Y HN 0.152 nan 8.280 nan 0.000 0.537 320 L N -0.479 120.823 121.223 0.130 0.000 2.141 320 L HA -0.187 4.153 4.340 -0.001 0.000 0.209 320 L C 2.661 179.543 176.870 0.021 0.000 1.094 320 L CA 1.412 56.309 54.840 0.095 0.000 0.763 320 L CB -0.468 41.714 42.059 0.205 0.000 0.908 320 L HN 0.122 nan 8.230 nan 0.000 0.437 321 R N -0.117 120.401 120.500 0.031 0.000 2.062 321 R HA -0.109 4.231 4.340 -0.001 0.000 0.229 321 R C 2.466 178.763 176.300 -0.004 0.000 1.128 321 R CA 1.570 57.681 56.100 0.019 0.000 0.960 321 R CB -0.003 30.315 30.300 0.031 0.000 0.855 321 R HN 0.201 nan 8.270 nan 0.000 0.432 322 S N -0.284 115.411 115.700 -0.009 0.000 2.382 322 S HA -0.128 4.341 4.470 -0.001 0.000 0.228 322 S C 1.784 176.346 174.600 -0.063 0.000 1.027 322 S CA 1.865 60.059 58.200 -0.010 0.000 0.991 322 S CB -0.168 63.064 63.200 0.053 0.000 0.823 322 S HN 0.651 nan 8.310 nan 0.000 0.469 323 T N -1.482 112.977 114.554 -0.158 0.000 3.060 323 T HA 0.223 4.572 4.350 -0.001 0.000 0.249 323 T C 0.536 175.186 174.700 -0.083 0.000 1.079 323 T CA -0.270 61.729 62.100 -0.169 0.000 1.013 323 T CB -0.014 68.642 68.868 -0.353 0.000 0.975 323 T HN 0.092 nan 8.240 nan 0.000 0.518 324 R N 0.401 120.870 120.500 -0.051 0.000 3.741 324 R HA -0.114 4.225 4.340 -0.001 0.000 0.292 324 R C 0.326 176.622 176.300 -0.006 0.000 1.176 324 R CA 0.787 56.877 56.100 -0.017 0.000 0.794 324 R CB -2.762 27.532 30.300 -0.010 0.000 1.213 324 R HN 0.778 nan 8.270 nan 0.000 0.494 325 A N 0.344 123.159 122.820 -0.008 0.000 2.256 325 A HA 0.568 4.888 4.320 -0.001 0.000 0.318 325 A C 0.156 177.775 177.584 0.059 0.000 1.103 325 A CA -0.403 51.649 52.037 0.024 0.000 0.860 325 A CB 1.060 20.076 19.000 0.026 0.000 1.182 325 A HN 0.208 nan 8.150 nan 0.000 0.501 326 Q N 0.290 120.129 119.800 0.065 0.000 2.312 326 Q HA 0.570 4.909 4.340 -0.001 0.000 0.263 326 Q C -0.518 175.527 176.000 0.075 0.000 0.995 326 Q CA -0.692 55.147 55.803 0.060 0.000 0.853 326 Q CB 1.684 30.444 28.738 0.036 0.000 1.300 326 Q HN 0.910 nan 8.270 nan 0.000 0.448 327 A N 2.529 125.374 122.820 0.042 0.000 2.401 327 A HA 0.554 4.873 4.320 -0.001 0.000 0.259 327 A C -0.038 177.547 177.584 0.001 0.000 1.103 327 A CA 0.133 52.159 52.037 -0.019 0.000 0.789 327 A CB 0.383 19.294 19.000 -0.148 0.000 1.035 327 A HN 0.833 nan 8.150 nan 0.000 0.491 328 A N 4.683 127.535 122.820 0.054 0.000 2.566 328 A HA 0.460 4.779 4.320 -0.001 0.000 0.245 328 A C -2.096 175.512 177.584 0.040 0.000 1.056 328 A CA -0.719 51.355 52.037 0.063 0.000 0.757 328 A CB -0.793 18.362 19.000 0.258 0.000 0.979 328 A HN 0.643 nan 8.150 nan 0.000 0.508 329 P HA 0.036 nan 4.420 nan 0.000 0.266 329 P C 0.615 177.891 177.300 -0.040 0.000 1.193 329 P CA -0.044 62.998 63.100 -0.096 0.000 0.770 329 P CB 0.518 32.093 31.700 -0.207 0.000 0.836 330 K N 1.427 121.844 120.400 0.028 0.000 2.032 330 K HA -0.225 4.094 4.320 -0.001 0.000 0.209 330 K C 1.900 178.591 176.600 0.151 0.000 1.048 330 K CA 2.037 58.386 56.287 0.103 0.000 0.927 330 K CB -0.641 31.909 32.500 0.083 0.000 0.712 330 K HN 0.717 nan 8.250 nan 0.000 0.441 331 H N 0.140 119.269 119.070 0.099 0.000 2.541 331 H HA -0.053 4.502 4.556 -0.001 0.000 0.289 331 H C 1.483 176.822 175.328 0.018 0.000 1.054 331 H CA 1.003 57.090 56.048 0.064 0.000 1.250 331 H CB -0.514 29.261 29.762 0.022 0.000 1.369 331 H HN 0.121 nan 8.280 nan 0.000 0.578 332 L N -0.767 120.179 121.223 -0.461 0.000 2.478 332 L HA 0.095 4.435 4.340 -0.001 0.000 0.223 332 L C -0.046 176.600 176.870 -0.373 0.000 1.140 332 L CA 0.038 54.539 54.840 -0.565 0.000 0.842 332 L CB -0.097 41.220 42.059 -1.236 0.000 0.953 332 L HN 0.158 nan 8.230 nan 0.000 0.452 333 F N -0.825 119.076 119.950 -0.080 0.000 2.404 333 F HA 0.139 4.666 4.527 -0.001 0.000 0.354 333 F C 1.237 177.042 175.800 0.008 0.000 1.122 333 F CA -0.677 57.319 58.000 -0.007 0.000 1.080 333 F CB 1.217 40.191 39.000 -0.043 0.000 1.131 333 F HN -0.283 nan 8.300 nan 0.000 0.471 334 V N -0.209 119.796 119.914 0.153 0.000 2.759 334 V HA -0.074 4.045 4.120 -0.001 0.000 0.256 334 V C 0.657 176.818 176.094 0.112 0.000 1.080 334 V CA 1.350 63.722 62.300 0.120 0.000 1.101 334 V CB -0.319 31.559 31.823 0.091 0.000 0.698 334 V HN 0.586 nan 8.190 nan 0.000 0.477 335 S N -0.104 115.664 115.700 0.113 0.000 2.707 335 S HA 0.548 5.017 4.470 -0.001 0.000 0.312 335 S C -0.038 174.597 174.600 0.058 0.000 1.116 335 S CA -0.547 57.704 58.200 0.085 0.000 1.078 335 S CB 1.397 64.634 63.200 0.061 0.000 0.997 335 S HN 0.613 nan 8.310 nan 0.000 0.477 336 Q N 2.232 122.009 119.800 -0.039 0.000 2.093 336 Q HA 0.270 4.609 4.340 -0.001 0.000 0.217 336 Q C -0.140 175.790 176.000 -0.116 0.000 0.785 336 Q CA -0.191 55.501 55.803 -0.184 0.000 1.038 336 Q CB 0.885 29.401 28.738 -0.371 0.000 1.190 336 Q HN 0.810 nan 8.270 nan 0.000 0.468 337 S N -0.141 115.600 115.700 0.068 0.000 3.698 337 S HA -0.213 4.257 4.470 -0.001 0.000 0.338 337 S C 0.203 174.906 174.600 0.171 0.000 1.089 337 S CA 1.130 59.425 58.200 0.157 0.000 0.991 337 S CB -1.810 61.529 63.200 0.232 0.000 0.909 337 S HN 0.659 nan 8.310 nan 0.000 0.485 338 H N -0.117 119.037 119.070 0.139 0.000 2.729 338 H HA 0.186 4.742 4.556 -0.001 0.000 0.263 338 H C 1.342 176.728 175.328 0.097 0.000 0.961 338 H CA 0.346 56.456 56.048 0.104 0.000 1.217 338 H CB 0.544 30.363 29.762 0.095 0.000 1.447 338 H HN 0.577 nan 8.280 nan 0.000 0.496 339 S N 1.780 117.608 115.700 0.213 0.000 2.652 339 S HA 0.228 4.697 4.470 -0.001 0.000 0.270 339 S C -2.492 172.194 174.600 0.144 0.000 1.243 339 S CA -1.634 56.661 58.200 0.159 0.000 0.999 339 S CB 0.950 64.233 63.200 0.138 0.000 0.973 339 S HN -0.017 nan 8.310 nan 0.000 0.544 340 P HA 0.184 nan 4.420 nan 0.000 0.261 340 P C -2.198 175.183 177.300 0.135 0.000 1.183 340 P CA -0.697 62.475 63.100 0.120 0.000 0.761 340 P CB -0.803 30.961 31.700 0.106 0.000 0.785 341 P HA 0.125 nan 4.420 nan 0.000 0.271 341 P C -2.437 174.964 177.300 0.169 0.000 1.233 341 P CA -1.405 61.791 63.100 0.160 0.000 0.789 341 P CB -0.791 30.997 31.700 0.146 0.000 0.951 342 P HA 0.214 nan 4.420 nan 0.000 0.281 342 P C -0.009 177.425 177.300 0.223 0.000 1.286 342 P CA -0.138 63.081 63.100 0.198 0.000 0.772 342 P CB 0.287 32.119 31.700 0.220 0.000 0.862 343 L N 3.180 124.543 121.223 0.233 0.000 2.601 343 L HA 0.084 4.423 4.340 -0.001 0.000 0.277 343 L C 1.843 178.843 176.870 0.216 0.000 1.219 343 L CA 1.496 56.500 54.840 0.273 0.000 0.915 343 L CB -0.742 41.524 42.059 0.345 0.000 1.160 343 L HN 0.820 nan 8.230 nan 0.000 0.494 344 G N 2.760 111.612 108.800 0.087 0.000 2.258 344 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.233 344 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.233 344 G C 0.096 174.681 174.900 -0.524 0.000 1.006 344 G CA -0.438 44.431 45.100 -0.386 0.000 0.620 344 G HN 0.411 nan 8.290 nan 0.000 0.511 345 F N 3.068 122.790 119.950 -0.380 0.000 2.335 345 F HA 0.535 5.061 4.527 -0.002 0.000 0.365 345 F C 0.660 176.282 175.800 -0.297 0.000 1.122 345 F CA -0.455 57.239 58.000 -0.510 0.000 1.151 345 F CB 1.163 39.593 39.000 -0.950 0.000 1.282 345 F HN -0.026 nan 8.300 nan 0.000 0.513 346 Q N 2.645 122.368 119.800 -0.129 0.000 2.245 346 Q HA 0.367 4.706 4.340 -0.001 0.000 0.256 346 Q C -0.264 175.709 176.000 -0.045 0.000 0.942 346 Q CA -0.972 54.798 55.803 -0.055 0.000 0.896 346 Q CB 2.757 31.458 28.738 -0.061 0.000 1.272 346 Q HN 0.315 nan 8.270 nan 0.000 0.442 347 V N 1.657 121.569 119.914 -0.003 0.000 2.625 347 V HA 0.084 4.203 4.120 -0.001 0.000 0.305 347 V C 1.464 177.547 176.094 -0.017 0.000 1.055 347 V CA 1.871 64.171 62.300 0.001 0.000 1.209 347 V CB -0.344 31.483 31.823 0.006 0.000 0.877 347 V HN 1.160 nan 8.190 nan 0.000 0.489 348 G N 3.537 112.330 108.800 -0.011 0.000 2.313 348 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.215 348 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.215 348 G C 0.188 175.077 174.900 -0.018 0.000 1.023 348 G CA 0.087 45.180 45.100 -0.012 0.000 0.626 348 G HN 0.548 nan 8.290 nan 0.000 0.503 349 M N 0.979 120.548 119.600 -0.052 0.000 2.226 349 M HA 0.448 4.927 4.480 -0.001 0.000 0.324 349 M C 0.523 176.798 176.300 -0.042 0.000 1.112 349 M CA 0.592 55.842 55.300 -0.084 0.000 1.176 349 M CB 0.683 33.176 32.600 -0.178 0.000 1.430 349 M HN 0.134 nan 8.290 nan 0.000 0.462 350 K N 2.236 122.610 120.400 -0.044 0.000 2.340 350 K HA 0.879 5.199 4.320 -0.001 0.000 0.244 350 K C -1.043 175.520 176.600 -0.061 0.000 0.973 350 K CA -0.798 55.511 56.287 0.037 0.000 0.828 350 K CB 2.386 35.004 32.500 0.197 0.000 1.226 350 K HN 0.683 nan 8.250 nan 0.000 0.437 351 L N -2.464 118.793 121.223 0.056 0.000 2.933 351 L HA 0.546 4.885 4.340 -0.001 0.000 0.271 351 L C -1.578 175.435 176.870 0.239 0.000 1.071 351 L CA -1.083 53.802 54.840 0.074 0.000 0.938 351 L CB 1.899 44.096 42.059 0.230 0.000 1.534 351 L HN 0.492 nan 8.230 nan 0.000 0.396 352 E N 0.622 120.964 120.200 0.237 0.000 2.171 352 E HA 0.751 5.100 4.350 -0.001 0.000 0.271 352 E C -0.992 175.746 176.600 0.231 0.000 0.916 352 E CA -0.815 55.775 56.400 0.316 0.000 0.774 352 E CB 2.183 32.101 29.700 0.364 0.000 1.128 352 E HN 0.779 nan 8.360 nan 0.000 0.403 353 A N 2.399 125.383 122.820 0.273 0.000 2.475 353 A HA 0.469 4.788 4.320 -0.001 0.000 0.301 353 A C -0.561 177.266 177.584 0.405 0.000 1.059 353 A CA -0.713 51.502 52.037 0.296 0.000 0.710 353 A CB 1.271 20.389 19.000 0.196 0.000 1.288 353 A HN 0.406 nan 8.150 nan 0.000 0.408 354 V N 2.331 122.449 119.914 0.339 0.000 2.540 354 V HA 0.022 4.141 4.120 -0.001 0.000 0.297 354 V C 0.401 176.637 176.094 0.237 0.000 1.024 354 V CA 0.258 62.702 62.300 0.241 0.000 1.105 354 V CB 0.700 32.670 31.823 0.245 0.000 0.938 354 V HN 0.876 nan 8.190 nan 0.000 0.482 355 D N 5.129 125.473 120.400 -0.093 0.000 2.359 355 D HA 0.080 4.720 4.640 -0.001 0.000 0.250 355 D C 1.367 177.542 176.300 -0.207 0.000 1.264 355 D CA -0.037 53.736 54.000 -0.378 0.000 0.911 355 D CB 0.462 40.839 40.800 -0.706 0.000 1.056 355 D HN 0.418 nan 8.370 nan 0.000 0.499 356 R N 2.966 123.363 120.500 -0.172 0.000 2.241 356 R HA -0.124 4.215 4.340 -0.001 0.000 0.224 356 R C 1.297 177.480 176.300 -0.195 0.000 1.101 356 R CA 0.668 56.568 56.100 -0.334 0.000 0.995 356 R CB 0.001 29.903 30.300 -0.664 0.000 0.870 356 R HN 0.438 nan 8.270 nan 0.000 0.463 357 M N 0.211 119.748 119.600 -0.105 0.000 2.236 357 M HA -0.028 4.451 4.480 -0.001 0.000 0.266 357 M C 0.208 176.456 176.300 -0.087 0.000 1.070 357 M CA 1.305 56.573 55.300 -0.053 0.000 1.137 357 M CB 0.210 32.870 32.600 0.100 0.000 1.378 357 M HN -0.058 nan 8.290 nan 0.000 0.426 358 N N 0.101 118.710 118.700 -0.152 0.000 2.813 358 N HA 0.248 4.987 4.740 -0.001 0.000 0.282 358 N C -2.296 173.124 175.510 -0.151 0.000 1.748 358 N CA -0.829 52.125 53.050 -0.159 0.000 0.860 358 N CB 0.800 39.157 38.487 -0.217 0.000 1.204 358 N HN 0.138 nan 8.380 nan 0.000 0.490 359 P HA -0.093 nan 4.420 nan 0.000 0.231 359 P C 1.203 178.478 177.300 -0.041 0.000 1.158 359 P CA 0.906 63.955 63.100 -0.085 0.000 0.763 359 P CB 0.178 31.828 31.700 -0.084 0.000 0.805 360 S N -1.353 114.314 115.700 -0.054 0.000 2.522 360 S HA 0.029 4.498 4.470 -0.001 0.000 0.227 360 S C 0.896 175.485 174.600 -0.019 0.000 0.986 360 S CA 0.021 58.205 58.200 -0.026 0.000 0.929 360 S CB -0.871 62.307 63.200 -0.036 0.000 0.769 360 S HN 0.079 nan 8.310 nan 0.000 0.529 361 L N 1.955 123.141 121.223 -0.063 0.000 2.325 361 L HA 0.588 4.927 4.340 -0.001 0.000 0.279 361 L C -0.714 176.144 176.870 -0.020 0.000 1.054 361 L CA -0.863 53.931 54.840 -0.076 0.000 0.804 361 L CB 1.688 43.630 42.059 -0.194 0.000 1.200 361 L HN -0.021 nan 8.230 nan 0.000 0.436 362 V N 1.729 121.669 119.914 0.044 0.000 2.448 362 V HA 0.458 4.578 4.120 -0.001 0.000 0.295 362 V C -0.320 175.829 176.094 0.093 0.000 1.025 362 V CA -0.426 61.949 62.300 0.125 0.000 0.859 362 V CB 1.705 33.675 31.823 0.246 0.000 0.988 362 V HN 0.898 nan 8.190 nan 0.000 0.431 363 C N 3.343 122.729 119.300 0.143 0.000 2.848 363 C HA 0.620 5.079 4.460 -0.001 0.000 0.317 363 C C 0.152 175.269 174.990 0.212 0.000 1.260 363 C CA -1.068 58.011 59.018 0.102 0.000 1.656 363 C CB 1.785 29.528 27.740 0.006 0.000 2.174 363 C HN 0.583 nan 8.230 nan 0.000 0.479 364 V N 2.347 122.289 119.914 0.047 0.000 2.485 364 V HA 0.451 4.570 4.120 -0.001 0.000 0.287 364 V C 0.620 176.841 176.094 0.211 0.000 1.022 364 V CA 0.745 63.089 62.300 0.073 0.000 1.067 364 V CB -0.087 31.479 31.823 -0.428 0.000 0.967 364 V HN 1.102 nan 8.190 nan 0.000 0.479 365 A N 4.603 127.576 122.820 0.255 0.000 2.566 365 A HA 0.912 5.231 4.320 -0.001 0.000 0.292 365 A C -0.484 177.158 177.584 0.095 0.000 1.112 365 A CA -0.597 51.450 52.037 0.018 0.000 0.707 365 A CB 2.115 20.939 19.000 -0.294 0.000 1.302 365 A HN 0.667 nan 8.150 nan 0.000 0.409 366 S N -0.485 115.224 115.700 0.015 0.000 2.548 366 S HA 0.553 5.022 4.470 -0.001 0.000 0.286 366 S C -0.641 173.973 174.600 0.024 0.000 1.098 366 S CA -0.580 57.665 58.200 0.074 0.000 0.930 366 S CB 1.737 65.025 63.200 0.145 0.000 1.070 366 S HN 0.765 nan 8.310 nan 0.000 0.480 367 V N 3.120 123.051 119.914 0.028 0.000 2.415 367 V HA 0.168 4.287 4.120 -0.001 0.000 0.267 367 V C 1.433 177.541 176.094 0.024 0.000 1.042 367 V CA 0.326 62.648 62.300 0.037 0.000 1.000 367 V CB 0.000 31.820 31.823 -0.005 0.000 1.015 367 V HN 1.164 nan 8.190 nan 0.000 0.478 368 T N -0.650 113.904 114.554 -0.000 0.000 3.001 368 T HA 0.200 4.549 4.350 -0.001 0.000 0.251 368 T C 0.218 174.923 174.700 0.008 0.000 1.040 368 T CA -0.058 62.033 62.100 -0.014 0.000 0.985 368 T CB 0.403 69.233 68.868 -0.064 0.000 1.011 368 T HN 0.559 nan 8.240 nan 0.000 0.509 369 D N 0.093 120.505 120.400 0.021 0.000 2.753 369 D HA 0.515 5.154 4.640 -0.001 0.000 0.224 369 D C -1.750 174.700 176.300 0.250 0.000 1.213 369 D CA -0.509 53.583 54.000 0.154 0.000 0.833 369 D CB 2.743 43.667 40.800 0.207 0.000 1.607 369 D HN -0.007 nan 8.370 nan 0.000 0.463 370 V N 2.310 122.441 119.914 0.362 0.000 2.525 370 V HA 0.536 4.655 4.120 -0.001 0.000 0.299 370 V C -0.551 175.830 176.094 0.479 0.000 1.034 370 V CA -0.669 61.872 62.300 0.402 0.000 0.863 370 V CB 1.890 33.867 31.823 0.257 0.000 0.999 370 V HN 0.430 nan 8.190 nan 0.000 0.423 371 V N 4.426 124.657 119.914 0.528 0.000 2.488 371 V HA 0.452 4.572 4.120 -0.001 0.000 0.293 371 V C 0.195 176.459 176.094 0.284 0.000 1.027 371 V CA -0.454 62.101 62.300 0.425 0.000 0.862 371 V CB 1.187 33.266 31.823 0.427 0.000 1.008 371 V HN 1.009 nan 8.190 nan 0.000 0.428 372 D N 3.199 123.739 120.400 0.235 0.000 3.740 372 D HA -0.290 4.349 4.640 -0.001 0.000 0.147 372 D C 1.725 178.134 176.300 0.181 0.000 0.885 372 D CA 2.186 56.295 54.000 0.182 0.000 1.051 372 D CB -0.711 40.173 40.800 0.140 0.000 0.480 372 D HN 0.835 nan 8.370 nan 0.000 0.469 373 S N 1.056 116.844 115.700 0.147 0.000 2.603 373 S HA 0.107 4.576 4.470 -0.001 0.000 0.220 373 S C 0.887 175.577 174.600 0.150 0.000 0.967 373 S CA 0.371 58.654 58.200 0.139 0.000 0.920 373 S CB 0.369 63.631 63.200 0.104 0.000 0.773 373 S HN 0.325 nan 8.310 nan 0.000 0.529 374 R N 0.058 120.666 120.500 0.180 0.000 2.856 374 R HA 0.740 5.079 4.340 -0.001 0.000 0.258 374 R C -0.960 175.570 176.300 0.384 0.000 1.066 374 R CA -0.939 55.269 56.100 0.180 0.000 1.045 374 R CB 0.974 31.360 30.300 0.144 0.000 1.178 374 R HN 0.422 nan 8.270 nan 0.000 0.499 375 F N -1.257 118.825 119.950 0.219 0.000 2.643 375 F HA 0.611 5.137 4.527 -0.002 0.000 0.314 375 F C -1.483 174.249 175.800 -0.114 0.000 1.096 375 F CA -1.570 56.497 58.000 0.112 0.000 0.953 375 F CB 0.967 39.939 39.000 -0.046 0.000 1.345 375 F HN 0.207 nan 8.300 nan 0.000 0.468 376 L N 2.401 123.457 121.223 -0.277 0.000 2.296 376 L HA 0.725 5.064 4.340 -0.001 0.000 0.286 376 L C -1.178 175.490 176.870 -0.336 0.000 1.023 376 L CA -0.686 53.703 54.840 -0.753 0.000 0.812 376 L CB 1.635 43.004 42.059 -1.150 0.000 1.223 376 L HN 0.622 nan 8.230 nan 0.000 0.421 377 V N 5.102 124.726 119.914 -0.484 0.000 2.383 377 V HA 0.316 4.435 4.120 -0.001 0.000 0.275 377 V C -0.678 175.069 176.094 -0.579 0.000 1.036 377 V CA -0.498 61.505 62.300 -0.495 0.000 0.889 377 V CB 0.898 32.259 31.823 -0.771 0.000 0.985 377 V HN 0.864 nan 8.190 nan 0.000 0.459 378 H N 4.784 123.556 119.070 -0.496 0.000 2.495 378 H HA 0.574 5.129 4.556 -0.001 0.000 0.348 378 H C -1.233 173.864 175.328 -0.384 0.000 1.113 378 H CA -0.926 54.908 56.048 -0.357 0.000 1.195 378 H CB 1.254 30.937 29.762 -0.132 0.000 1.521 378 H HN 0.445 nan 8.280 nan 0.000 0.509 379 F N 3.078 122.643 119.950 -0.641 0.000 2.375 379 F HA 0.163 4.689 4.527 -0.001 0.000 0.362 379 F C 0.192 175.782 175.800 -0.350 0.000 1.129 379 F CA -0.799 56.985 58.000 -0.359 0.000 1.154 379 F CB 0.275 39.145 39.000 -0.218 0.000 1.205 379 F HN 0.579 nan 8.300 nan 0.000 0.513 380 D N 3.038 123.443 120.400 0.009 0.000 2.793 380 D HA -0.144 4.495 4.640 -0.001 0.000 0.230 380 D C 1.026 177.386 176.300 0.101 0.000 1.139 380 D CA 1.218 55.288 54.000 0.115 0.000 0.838 380 D CB -0.047 40.868 40.800 0.191 0.000 1.149 380 D HN 0.620 nan 8.370 nan 0.000 0.526 381 N N 0.686 119.471 118.700 0.142 0.000 2.878 381 N HA -0.206 4.533 4.740 -0.001 0.000 0.247 381 N C -1.122 174.305 175.510 -0.139 0.000 1.021 381 N CA 0.831 53.884 53.050 0.004 0.000 0.873 381 N CB -1.014 37.410 38.487 -0.105 0.000 1.128 381 N HN 0.506 nan 8.380 nan 0.000 0.571 382 W N 0.679 122.019 121.300 0.067 0.000 2.481 382 W HA 0.426 5.086 4.660 -0.000 0.000 0.369 382 W C 0.542 177.203 176.519 0.236 0.000 1.235 382 W CA -0.595 56.798 57.345 0.079 0.000 1.344 382 W CB 0.301 29.716 29.460 -0.074 0.000 1.360 382 W HN -0.028 nan 8.180 nan 0.000 0.658 383 D N 0.644 121.386 120.400 0.571 0.000 2.382 383 D HA -0.078 4.561 4.640 -0.001 0.000 0.240 383 D C 1.214 177.784 176.300 0.451 0.000 1.146 383 D CA 0.026 54.283 54.000 0.428 0.000 0.897 383 D CB 0.625 41.608 40.800 0.305 0.000 1.197 383 D HN 0.423 nan 8.370 nan 0.000 0.432 384 D N 0.398 120.990 120.400 0.319 0.000 2.310 384 D HA -0.177 4.463 4.640 -0.001 0.000 0.212 384 D C 1.286 177.660 176.300 0.124 0.000 0.965 384 D CA 1.066 55.228 54.000 0.270 0.000 0.879 384 D CB -0.337 40.575 40.800 0.186 0.000 0.921 384 D HN 0.489 nan 8.370 nan 0.000 0.510 385 T N -2.497 112.034 114.554 -0.038 0.000 3.025 385 T HA -0.162 4.187 4.350 -0.001 0.000 0.270 385 T C 1.489 176.029 174.700 -0.267 0.000 1.126 385 T CA 0.673 62.599 62.100 -0.290 0.000 1.105 385 T CB -0.714 67.871 68.868 -0.471 0.000 0.884 385 T HN 0.174 nan 8.240 nan 0.000 0.522 386 Y N 1.211 121.566 120.300 0.090 0.000 2.500 386 Y HA 0.280 4.829 4.550 -0.001 0.000 0.270 386 Y C 0.708 176.807 175.900 0.332 0.000 1.134 386 Y CA -1.121 57.071 58.100 0.153 0.000 1.293 386 Y CB -0.098 38.411 38.460 0.082 0.000 1.063 386 Y HN 0.193 nan 8.280 nan 0.000 0.534 387 D N 0.602 121.200 120.400 0.329 0.000 2.423 387 D HA 0.073 4.713 4.640 -0.001 0.000 0.238 387 D C -0.473 175.891 176.300 0.108 0.000 1.142 387 D CA 0.606 54.673 54.000 0.111 0.000 0.884 387 D CB 0.384 41.198 40.800 0.023 0.000 1.199 387 D HN 0.275 nan 8.370 nan 0.000 0.438 388 Y N -2.017 118.237 120.300 -0.076 0.000 2.562 388 Y HA 0.602 5.152 4.550 -0.001 0.000 0.345 388 Y C -1.290 174.485 175.900 -0.207 0.000 1.045 388 Y CA -1.675 56.377 58.100 -0.079 0.000 1.028 388 Y CB 0.554 39.004 38.460 -0.017 0.000 1.297 388 Y HN 0.236 nan 8.280 nan 0.000 0.463 389 W N 2.088 123.422 121.300 0.056 0.000 2.316 389 W HA 0.596 5.255 4.660 -0.002 0.000 0.321 389 W C -0.184 176.245 176.519 -0.151 0.000 1.203 389 W CA 0.178 57.465 57.345 -0.097 0.000 1.214 389 W CB 1.507 30.930 29.460 -0.063 0.000 1.169 389 W HN 1.031 nan 8.180 nan 0.000 0.561 390 C N 0.206 119.356 119.300 -0.249 0.000 3.251 390 C HA 0.808 5.267 4.460 -0.001 0.000 0.376 390 C C -0.842 173.674 174.990 -0.791 0.000 1.791 390 C CA -0.909 57.878 59.018 -0.384 0.000 1.163 390 C CB 1.315 28.917 27.740 -0.230 0.000 2.128 390 C HN 0.707 nan 8.230 nan 0.000 0.429 391 D N -1.415 118.646 120.400 -0.565 0.000 2.592 391 D HA 0.634 5.273 4.640 -0.001 0.000 0.263 391 D C -2.562 173.641 176.300 -0.161 0.000 1.132 391 D CA -1.316 52.487 54.000 -0.327 0.000 0.996 391 D CB 0.755 41.492 40.800 -0.105 0.000 1.442 391 D HN 0.205 nan 8.370 nan 0.000 0.486 392 P HA -0.162 nan 4.420 nan 0.000 0.218 392 P C 0.927 178.242 177.300 0.026 0.000 1.146 392 P CA 1.752 64.811 63.100 -0.069 0.000 0.820 392 P CB 0.011 31.754 31.700 0.073 0.000 0.778 393 S N -3.165 112.541 115.700 0.010 0.000 2.548 393 S HA 0.100 4.569 4.470 -0.001 0.000 0.215 393 S C 0.981 175.549 174.600 -0.054 0.000 0.976 393 S CA -0.318 57.891 58.200 0.016 0.000 0.908 393 S CB -0.847 62.367 63.200 0.022 0.000 0.781 393 S HN 0.017 nan 8.310 nan 0.000 0.519 394 S N 4.028 119.688 115.700 -0.067 0.000 2.642 394 S HA 0.073 4.542 4.470 -0.001 0.000 0.308 394 S C -1.059 173.414 174.600 -0.212 0.000 1.255 394 S CA -0.696 57.441 58.200 -0.105 0.000 1.057 394 S CB 0.640 63.834 63.200 -0.009 0.000 0.785 394 S HN 0.346 nan 8.310 nan 0.000 0.500 395 P HA 0.006 nan 4.420 nan 0.000 0.237 395 P C 0.084 177.039 177.300 -0.575 0.000 1.178 395 P CA 0.830 63.558 63.100 -0.620 0.000 0.766 395 P CB -0.069 30.999 31.700 -1.053 0.000 0.876 396 Y N 0.605 120.799 120.300 -0.177 0.000 2.457 396 Y HA 0.252 4.801 4.550 -0.001 0.000 0.263 396 Y C 1.597 177.371 175.900 -0.209 0.000 1.164 396 Y CA -0.598 57.420 58.100 -0.136 0.000 1.274 396 Y CB -0.270 38.188 38.460 -0.004 0.000 1.097 396 Y HN -0.031 nan 8.280 nan 0.000 0.523 397 I N -2.394 118.048 120.570 -0.214 0.000 2.603 397 I HA 0.617 4.786 4.170 -0.001 0.000 0.300 397 I C -0.734 175.083 176.117 -0.501 0.000 1.017 397 I CA -0.795 60.435 61.300 -0.118 0.000 1.098 397 I CB 2.180 40.342 38.000 0.271 0.000 1.279 397 I HN -0.124 nan 8.210 nan 0.000 0.437 398 H N 2.679 121.711 119.070 -0.064 0.000 3.012 398 H HA 0.462 5.017 4.556 -0.001 0.000 0.367 398 H C -2.762 172.174 175.328 -0.654 0.000 1.211 398 H CA -1.544 54.142 56.048 -0.603 0.000 1.139 398 H CB 2.372 31.548 29.762 -0.978 0.000 1.838 398 H HN 0.447 nan 8.280 nan 0.000 0.550 399 P HA -0.047 nan 4.420 nan 0.000 0.268 399 P C 0.292 177.447 177.300 -0.242 0.000 1.208 399 P CA -0.229 62.480 63.100 -0.652 0.000 0.777 399 P CB 0.830 32.180 31.700 -0.582 0.000 0.875 400 V N 2.017 121.726 119.914 -0.341 0.000 2.644 400 V HA 0.163 4.283 4.120 -0.001 0.000 0.305 400 V C 1.822 177.744 176.094 -0.286 0.000 1.053 400 V CA 2.406 64.338 62.300 -0.614 0.000 1.186 400 V CB -0.494 30.715 31.823 -1.024 0.000 0.895 400 V HN 1.096 nan 8.190 nan 0.000 0.490 401 G N 4.150 112.904 108.800 -0.077 0.000 2.313 401 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.215 401 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.215 401 G C 0.671 175.659 174.900 0.146 0.000 1.023 401 G CA 0.666 45.815 45.100 0.082 0.000 0.626 401 G HN 0.840 nan 8.290 nan 0.000 0.503 402 W N 1.184 122.457 121.300 -0.046 0.000 2.302 402 W HA -0.214 4.445 4.660 -0.002 0.000 0.320 402 W C 2.628 179.114 176.519 -0.055 0.000 1.241 402 W CA 3.068 60.361 57.345 -0.087 0.000 1.264 402 W CB -0.714 28.655 29.460 -0.150 0.000 1.154 402 W HN 0.415 nan 8.180 nan 0.000 0.483 403 C N -0.358 119.138 119.300 0.327 0.000 2.413 403 C HA -0.240 4.219 4.460 -0.001 0.000 0.277 403 C C 2.723 177.681 174.990 -0.054 0.000 1.265 403 C CA 1.626 60.725 59.018 0.134 0.000 1.752 403 C CB -1.378 26.526 27.740 0.272 0.000 1.998 403 C HN 0.508 nan 8.230 nan 0.000 0.489 404 Q N 0.497 120.307 119.800 0.017 0.000 2.123 404 Q HA -0.129 4.210 4.340 -0.001 0.000 0.199 404 Q C 2.051 177.991 176.000 -0.100 0.000 0.966 404 Q CA 1.237 57.035 55.803 -0.008 0.000 0.845 404 Q CB -0.049 28.730 28.738 0.068 0.000 0.907 404 Q HN 0.640 nan 8.270 nan 0.000 0.439 405 K N -0.285 120.016 120.400 -0.165 0.000 2.365 405 K HA -0.070 4.249 4.320 -0.001 0.000 0.199 405 K C 1.767 178.179 176.600 -0.313 0.000 1.045 405 K CA 0.657 56.818 56.287 -0.210 0.000 0.962 405 K CB 0.283 32.656 32.500 -0.211 0.000 0.759 405 K HN 0.139 nan 8.250 nan 0.000 0.469 406 Q N -0.997 118.522 119.800 -0.469 0.000 2.384 406 Q HA 0.097 4.436 4.340 -0.001 0.000 0.207 406 Q C 1.203 177.012 176.000 -0.318 0.000 0.904 406 Q CA 0.791 56.268 55.803 -0.542 0.000 0.933 406 Q CB 1.424 29.520 28.738 -1.070 0.000 1.077 406 Q HN 0.486 nan 8.270 nan 0.000 0.522 407 G N 1.121 109.789 108.800 -0.221 0.000 2.199 407 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.254 407 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.254 407 G C 0.285 175.127 174.900 -0.097 0.000 0.982 407 G CA 0.032 45.056 45.100 -0.128 0.000 0.632 407 G HN 0.100 nan 8.290 nan 0.000 0.529 408 K N 1.644 121.967 120.400 -0.127 0.000 2.326 408 K HA 0.373 4.692 4.320 -0.001 0.000 0.275 408 K C -2.037 174.569 176.600 0.009 0.000 1.018 408 K CA -1.303 54.958 56.287 -0.043 0.000 0.962 408 K CB 0.945 33.442 32.500 -0.005 0.000 0.953 408 K HN 0.248 nan 8.250 nan 0.000 0.475 409 P HA 0.161 nan 4.420 nan 0.000 0.278 409 P C -0.732 176.594 177.300 0.043 0.000 1.238 409 P CA -0.636 62.478 63.100 0.025 0.000 0.794 409 P CB 0.648 32.353 31.700 0.008 0.000 0.955 410 L N 2.374 123.612 121.223 0.025 0.000 2.313 410 L HA 0.431 4.770 4.340 -0.001 0.000 0.283 410 L C -0.361 176.446 176.870 -0.105 0.000 1.013 410 L CA 0.003 54.846 54.840 0.004 0.000 0.816 410 L CB 1.336 43.414 42.059 0.032 0.000 1.236 410 L HN 0.237 nan 8.230 nan 0.000 0.419 411 T N 7.108 121.592 114.554 -0.117 0.000 2.723 411 T HA 0.394 4.743 4.350 -0.001 0.000 0.297 411 T C -2.395 172.132 174.700 -0.289 0.000 0.925 411 T CA -0.775 61.230 62.100 -0.159 0.000 1.030 411 T CB 0.558 69.340 68.868 -0.144 0.000 0.905 411 T HN 0.478 nan 8.240 nan 0.000 0.502 412 P HA 0.305 nan 4.420 nan 0.000 0.274 412 P C -2.573 174.518 177.300 -0.348 0.000 1.256 412 P CA -1.814 60.817 63.100 -0.782 0.000 0.795 412 P CB -0.427 30.875 31.700 -0.664 0.000 1.038 413 P HA 0.013 nan 4.420 nan 0.000 0.267 413 P C -0.305 176.844 177.300 -0.252 0.000 1.200 413 P CA 0.055 63.038 63.100 -0.195 0.000 0.772 413 P CB 0.092 31.656 31.700 -0.226 0.000 0.855 414 Q N 2.329 121.667 119.800 -0.770 0.000 2.304 414 Q HA -0.116 4.223 4.340 -0.001 0.000 0.301 414 Q C -0.066 175.661 176.000 -0.455 0.000 1.063 414 Q CA 0.741 55.897 55.803 -1.078 0.000 0.947 414 Q CB -0.290 27.248 28.738 -2.001 0.000 1.201 414 Q HN 0.445 nan 8.270 nan 0.000 0.389 415 D N 1.568 121.795 120.400 -0.289 0.000 3.077 415 D HA -0.258 4.381 4.640 -0.001 0.000 0.212 415 D C -1.103 175.168 176.300 -0.050 0.000 1.125 415 D CA 0.789 54.703 54.000 -0.144 0.000 0.970 415 D CB -1.555 39.158 40.800 -0.144 0.000 1.110 415 D HN 0.608 nan 8.370 nan 0.000 0.419 416 Y N 1.552 121.774 120.300 -0.130 0.000 2.587 416 Y HA 0.294 4.843 4.550 -0.001 0.000 0.344 416 Y C -1.721 174.163 175.900 -0.026 0.000 1.061 416 Y CA -1.503 56.561 58.100 -0.060 0.000 1.370 416 Y CB 0.544 38.966 38.460 -0.063 0.000 1.163 416 Y HN -0.187 nan 8.280 nan 0.000 0.527 417 P HA -0.064 nan 4.420 nan 0.000 0.260 417 P C -0.528 176.709 177.300 -0.104 0.000 1.172 417 P CA 0.741 63.707 63.100 -0.222 0.000 0.760 417 P CB 0.272 31.798 31.700 -0.290 0.000 0.773 418 D N 3.932 124.319 120.400 -0.022 0.000 3.133 418 D HA -0.125 4.514 4.640 -0.001 0.000 0.239 418 D C -1.222 175.141 176.300 0.105 0.000 1.136 418 D CA 0.201 54.218 54.000 0.028 0.000 0.898 418 D CB -0.394 40.412 40.800 0.010 0.000 0.959 418 D HN 0.228 nan 8.370 nan 0.000 0.415 419 P HA -0.170 nan 4.420 nan 0.000 0.216 419 P C 1.301 178.663 177.300 0.103 0.000 1.153 419 P CA 2.286 65.452 63.100 0.110 0.000 0.858 419 P CB -0.223 31.504 31.700 0.044 0.000 0.789 420 D N 0.072 120.513 120.400 0.069 0.000 2.144 420 D HA -0.148 4.492 4.640 -0.001 0.000 0.199 420 D C 1.478 177.824 176.300 0.077 0.000 0.984 420 D CA 0.918 54.952 54.000 0.057 0.000 0.834 420 D CB -0.975 39.846 40.800 0.035 0.000 0.955 420 D HN 0.270 nan 8.370 nan 0.000 0.465 421 N N -0.619 118.134 118.700 0.089 0.000 2.558 421 N HA 0.197 4.936 4.740 -0.001 0.000 0.281 421 N C -0.985 174.593 175.510 0.114 0.000 1.219 421 N CA -0.418 52.681 53.050 0.080 0.000 0.942 421 N CB 0.094 38.610 38.487 0.048 0.000 1.241 421 N HN 0.419 nan 8.380 nan 0.000 0.511 422 F N 1.525 121.469 119.950 -0.010 0.000 2.456 422 F HA 0.173 4.700 4.527 -0.001 0.000 0.358 422 F C 0.179 175.921 175.800 -0.096 0.000 1.095 422 F CA -0.639 57.320 58.000 -0.067 0.000 1.216 422 F CB 0.579 39.439 39.000 -0.234 0.000 1.125 422 F HN 0.036 nan 8.300 nan 0.000 0.549 423 C N 8.068 126.867 119.300 -0.835 0.000 2.301 423 C HA 0.277 4.736 4.460 -0.001 0.000 0.323 423 C C 1.088 175.708 174.990 -0.617 0.000 1.265 423 C CA -1.049 57.679 59.018 -0.483 0.000 1.503 423 C CB -0.877 26.747 27.740 -0.194 0.000 2.195 423 C HN 1.146 nan 8.230 nan 0.000 0.477 424 W N 2.196 123.340 121.300 -0.260 0.000 2.333 424 W HA -0.111 4.548 4.660 -0.002 0.000 0.316 424 W C 2.331 178.830 176.519 -0.033 0.000 1.215 424 W CA 1.887 59.204 57.345 -0.047 0.000 1.278 424 W CB -0.000 29.525 29.460 0.108 0.000 1.154 424 W HN 0.819 nan 8.180 nan 0.000 0.486 425 E N 0.562 120.901 120.200 0.230 0.000 2.097 425 E HA -0.316 4.033 4.350 -0.001 0.000 0.196 425 E C 2.182 178.834 176.600 0.087 0.000 1.000 425 E CA 1.518 57.998 56.400 0.133 0.000 0.804 425 E CB -0.233 29.515 29.700 0.081 0.000 0.740 425 E HN 0.151 nan 8.360 nan 0.000 0.454 426 K N -0.375 120.048 120.400 0.038 0.000 2.076 426 K HA -0.163 4.156 4.320 -0.001 0.000 0.204 426 K C 2.174 178.814 176.600 0.066 0.000 1.051 426 K CA 0.938 57.242 56.287 0.028 0.000 0.949 426 K CB -0.251 32.248 32.500 -0.002 0.000 0.726 426 K HN 0.156 nan 8.250 nan 0.000 0.443 427 Y N 1.483 121.711 120.300 -0.121 0.000 2.181 427 Y HA -0.213 4.336 4.550 -0.001 0.000 0.288 427 Y C 1.860 177.807 175.900 0.080 0.000 1.146 427 Y CA 1.021 59.073 58.100 -0.080 0.000 1.164 427 Y CB -0.284 37.991 38.460 -0.308 0.000 0.982 427 Y HN -0.013 nan 8.280 nan 0.000 0.515 428 L N 0.964 122.251 121.223 0.108 0.000 2.012 428 L HA -0.228 4.111 4.340 -0.001 0.000 0.210 428 L C 2.593 179.441 176.870 -0.036 0.000 1.073 428 L CA 2.228 57.088 54.840 0.033 0.000 0.748 428 L CB -1.454 40.681 42.059 0.125 0.000 0.891 428 L HN 0.399 nan 8.230 nan 0.000 0.431 429 E N -0.072 120.127 120.200 -0.001 0.000 2.058 429 E HA -0.284 4.066 4.350 -0.001 0.000 0.194 429 E C 1.976 178.560 176.600 -0.027 0.000 0.997 429 E CA 1.723 58.118 56.400 -0.008 0.000 0.801 429 E CB -0.079 29.627 29.700 0.010 0.000 0.746 429 E HN 0.710 nan 8.360 nan 0.000 0.450 430 E N 0.052 120.234 120.200 -0.030 0.000 2.208 430 E HA -0.124 4.225 4.350 -0.001 0.000 0.193 430 E C 1.580 178.138 176.600 -0.071 0.000 0.988 430 E CA 1.627 58.014 56.400 -0.023 0.000 0.828 430 E CB -0.216 29.506 29.700 0.038 0.000 0.763 430 E HN 0.263 nan 8.360 nan 0.000 0.478 431 T N -2.853 111.599 114.554 -0.170 0.000 3.122 431 T HA 0.342 4.691 4.350 -0.001 0.000 0.250 431 T C 1.265 175.902 174.700 -0.105 0.000 1.067 431 T CA 0.172 62.164 62.100 -0.180 0.000 0.966 431 T CB 0.356 69.004 68.868 -0.367 0.000 1.002 431 T HN 0.343 nan 8.240 nan 0.000 0.542 432 G N 1.003 109.758 108.800 -0.074 0.000 2.323 432 G HA2 0.080 4.039 3.960 -0.001 0.000 0.292 432 G HA3 0.080 4.039 3.960 -0.001 0.000 0.292 432 G C 0.093 174.967 174.900 -0.044 0.000 1.040 432 G CA -0.073 45.000 45.100 -0.045 0.000 0.942 432 G HN 1.259 nan 8.290 nan 0.000 0.506 433 A N -0.736 122.054 122.820 -0.050 0.000 2.401 433 A HA 0.931 5.250 4.320 -0.001 0.000 0.310 433 A C 0.245 177.810 177.584 -0.032 0.000 1.075 433 A CA 0.315 52.328 52.037 -0.040 0.000 0.746 433 A CB 1.615 20.591 19.000 -0.040 0.000 1.277 433 A HN 0.915 nan 8.150 nan 0.000 0.425 434 S N -0.034 115.639 115.700 -0.045 0.000 2.687 434 S HA 0.736 5.205 4.470 -0.001 0.000 0.283 434 S C 0.295 174.836 174.600 -0.098 0.000 1.170 434 S CA -0.046 58.115 58.200 -0.065 0.000 1.008 434 S CB 1.583 64.739 63.200 -0.074 0.000 1.026 434 S HN 1.375 nan 8.310 nan 0.000 0.541 435 A N 1.238 123.973 122.820 -0.142 0.000 2.301 435 A HA 0.589 4.908 4.320 -0.001 0.000 0.312 435 A C -0.136 177.303 177.584 -0.241 0.000 1.182 435 A CA -0.635 51.272 52.037 -0.216 0.000 0.826 435 A CB 0.147 18.980 19.000 -0.279 0.000 1.134 435 A HN 0.628 nan 8.150 nan 0.000 0.501 436 V N 4.844 124.589 119.914 -0.283 0.000 2.584 436 V HA 0.057 4.176 4.120 -0.001 0.000 0.303 436 V C -1.586 174.283 176.094 -0.373 0.000 1.035 436 V CA -0.388 61.631 62.300 -0.469 0.000 1.172 436 V CB -0.182 31.214 31.823 -0.711 0.000 0.896 436 V HN 0.844 nan 8.190 nan 0.000 0.486 437 P HA 0.110 nan 4.420 nan 0.000 0.271 437 P C 0.968 178.018 177.300 -0.415 0.000 1.216 437 P CA -0.088 62.727 63.100 -0.475 0.000 0.776 437 P CB 0.700 31.993 31.700 -0.678 0.000 0.881 438 T N 1.481 115.946 114.554 -0.149 0.000 2.721 438 T HA -0.165 4.184 4.350 -0.001 0.000 0.268 438 T C 1.496 176.273 174.700 0.129 0.000 1.038 438 T CA 1.698 63.812 62.100 0.023 0.000 1.145 438 T CB -0.612 68.277 68.868 0.037 0.000 0.858 438 T HN 0.653 nan 8.240 nan 0.000 0.459 439 W N 1.661 123.030 121.300 0.114 0.000 2.525 439 W HA 0.240 4.900 4.660 -0.002 0.000 0.259 439 W C 2.039 178.624 176.519 0.110 0.000 1.253 439 W CA 0.385 57.791 57.345 0.101 0.000 1.262 439 W CB -0.803 28.685 29.460 0.048 0.000 1.122 439 W HN 0.262 nan 8.180 nan 0.000 0.607 440 A N 0.889 123.461 122.820 -0.413 0.000 2.066 440 A HA 0.048 4.368 4.320 -0.001 0.000 0.218 440 A C 0.465 178.032 177.584 -0.029 0.000 1.157 440 A CA 0.247 52.013 52.037 -0.451 0.000 0.670 440 A CB -1.080 17.180 19.000 -1.232 0.000 0.804 440 A HN 0.181 nan 8.150 nan 0.000 0.453 441 F N 1.406 121.393 119.950 0.061 0.000 2.438 441 F HA 0.317 4.844 4.527 -0.001 0.000 0.356 441 F C 0.532 176.426 175.800 0.156 0.000 1.099 441 F CA -0.142 57.959 58.000 0.170 0.000 1.185 441 F CB 0.911 39.974 39.000 0.104 0.000 1.115 441 F HN -0.097 nan 8.300 nan 0.000 0.526 442 K N 3.207 123.774 120.400 0.279 0.000 2.207 442 K HA 0.468 4.788 4.320 -0.001 0.000 0.255 442 K C -0.864 175.832 176.600 0.160 0.000 0.941 442 K CA -0.858 55.550 56.287 0.201 0.000 0.825 442 K CB 2.167 34.761 32.500 0.158 0.000 1.119 442 K HN 0.283 nan 8.250 nan 0.000 0.430 443 V N 2.830 122.831 119.914 0.144 0.000 2.439 443 V HA 0.167 4.286 4.120 -0.001 0.000 0.271 443 V C 0.887 177.039 176.094 0.096 0.000 1.040 443 V CA -0.469 61.902 62.300 0.119 0.000 1.002 443 V CB 0.053 31.950 31.823 0.123 0.000 1.000 443 V HN 0.569 nan 8.190 nan 0.000 0.477 444 R N 7.414 127.953 120.500 0.065 0.000 2.265 444 R HA 0.354 4.694 4.340 -0.001 0.000 0.314 444 R C -2.291 174.112 176.300 0.171 0.000 1.053 444 R CA -1.515 54.629 56.100 0.073 0.000 0.931 444 R CB 1.089 31.374 30.300 -0.026 0.000 1.024 444 R HN 0.545 nan 8.270 nan 0.000 0.457 445 P HA 0.206 nan 4.420 nan 0.000 0.275 445 P C -2.595 174.793 177.300 0.146 0.000 1.228 445 P CA -1.364 61.811 63.100 0.125 0.000 0.786 445 P CB 0.225 31.969 31.700 0.073 0.000 0.927 446 P HA -0.036 nan 4.420 nan 0.000 0.266 446 P C 0.106 177.354 177.300 -0.086 0.000 1.193 446 P CA 0.497 63.487 63.100 -0.183 0.000 0.770 446 P CB -0.059 31.468 31.700 -0.288 0.000 0.836 447 H N -1.297 117.792 119.070 0.031 0.000 2.730 447 H HA 0.306 4.862 4.556 -0.001 0.000 0.376 447 H C 0.305 175.642 175.328 0.015 0.000 1.299 447 H CA -0.254 55.838 56.048 0.073 0.000 1.447 447 H CB 0.087 29.981 29.762 0.220 0.000 1.493 447 H HN 0.135 nan 8.280 nan 0.000 0.619 448 S N 0.241 116.002 115.700 0.102 0.000 2.593 448 S HA 0.182 4.651 4.470 -0.001 0.000 0.236 448 S C -0.555 174.035 174.600 -0.016 0.000 0.991 448 S CA -0.544 57.637 58.200 -0.031 0.000 0.963 448 S CB -0.344 62.786 63.200 -0.116 0.000 0.865 448 S HN 0.387 nan 8.310 nan 0.000 0.488 449 F N 1.971 122.066 119.950 0.242 0.000 2.506 449 F HA 0.301 4.827 4.527 -0.002 0.000 0.351 449 F C 0.395 176.253 175.800 0.096 0.000 1.136 449 F CA 0.025 58.073 58.000 0.080 0.000 1.298 449 F CB 0.363 39.306 39.000 -0.095 0.000 1.145 449 F HN -0.005 nan 8.300 nan 0.000 0.593 450 L N 2.729 124.079 121.223 0.212 0.000 2.381 450 L HA 0.420 4.760 4.340 -0.001 0.000 0.268 450 L C -0.710 176.221 176.870 0.101 0.000 0.997 450 L CA -1.342 53.572 54.840 0.124 0.000 0.818 450 L CB 1.963 44.059 42.059 0.061 0.000 1.310 450 L HN 0.187 nan 8.230 nan 0.000 0.416 451 V N 3.814 123.769 119.914 0.069 0.000 2.644 451 V HA -0.093 4.026 4.120 -0.001 0.000 0.305 451 V C 0.667 176.785 176.094 0.041 0.000 1.053 451 V CA 0.924 63.246 62.300 0.037 0.000 1.186 451 V CB 0.139 31.977 31.823 0.023 0.000 0.895 451 V HN 1.040 nan 8.190 nan 0.000 0.490 452 N N 1.361 120.085 118.700 0.040 0.000 2.994 452 N HA -0.175 4.565 4.740 -0.001 0.000 0.221 452 N C 0.027 175.588 175.510 0.085 0.000 0.900 452 N CA 0.987 54.074 53.050 0.061 0.000 1.008 452 N CB -1.067 37.450 38.487 0.051 0.000 1.053 452 N HN 0.664 nan 8.380 nan 0.000 0.580 453 M N 1.278 120.932 119.600 0.090 0.000 2.245 453 M HA 0.071 4.550 4.480 -0.001 0.000 0.344 453 M C 0.716 177.101 176.300 0.143 0.000 1.170 453 M CA 0.970 56.338 55.300 0.114 0.000 1.135 453 M CB 0.613 33.299 32.600 0.144 0.000 1.574 453 M HN -0.109 nan 8.290 nan 0.000 0.452 454 K N 3.721 124.218 120.400 0.160 0.000 2.118 454 K HA 0.840 5.159 4.320 -0.001 0.000 0.254 454 K C -0.779 175.917 176.600 0.160 0.000 0.961 454 K CA -0.670 55.759 56.287 0.235 0.000 0.876 454 K CB 1.622 34.368 32.500 0.410 0.000 1.077 454 K HN 0.639 nan 8.250 nan 0.000 0.440 455 L N -2.238 119.141 121.223 0.260 0.000 2.947 455 L HA 0.528 4.867 4.340 -0.001 0.000 0.272 455 L C -1.501 175.602 176.870 0.388 0.000 1.071 455 L CA -1.184 53.795 54.840 0.232 0.000 0.987 455 L CB 1.614 43.849 42.059 0.294 0.000 1.577 455 L HN 0.456 nan 8.230 nan 0.000 0.373 456 E N 0.429 120.815 120.200 0.311 0.000 2.183 456 E HA 0.763 5.112 4.350 -0.001 0.000 0.271 456 E C -1.046 175.665 176.600 0.186 0.000 0.919 456 E CA -0.902 55.692 56.400 0.324 0.000 0.781 456 E CB 2.291 32.207 29.700 0.361 0.000 1.140 456 E HN 0.781 nan 8.360 nan 0.000 0.402 457 A N 2.297 125.240 122.820 0.206 0.000 2.449 457 A HA 0.449 4.768 4.320 -0.001 0.000 0.302 457 A C -0.555 177.149 177.584 0.201 0.000 1.048 457 A CA -0.697 51.437 52.037 0.162 0.000 0.708 457 A CB 1.313 20.399 19.000 0.145 0.000 1.274 457 A HN 0.401 nan 8.150 nan 0.000 0.410 458 V N 2.742 122.705 119.914 0.082 0.000 2.673 458 V HA 0.009 4.129 4.120 -0.001 0.000 0.303 458 V C 0.651 176.766 176.094 0.035 0.000 1.046 458 V CA 0.128 62.424 62.300 -0.006 0.000 1.126 458 V CB 0.851 32.647 31.823 -0.045 0.000 0.934 458 V HN 0.901 nan 8.190 nan 0.000 0.487 459 D N 4.502 124.807 120.400 -0.159 0.000 2.390 459 D HA 0.089 4.728 4.640 -0.001 0.000 0.249 459 D C 1.076 177.251 176.300 -0.209 0.000 1.144 459 D CA -0.191 53.641 54.000 -0.280 0.000 0.880 459 D CB 0.794 41.255 40.800 -0.564 0.000 1.182 459 D HN 0.449 nan 8.370 nan 0.000 0.451 460 R N 2.870 123.238 120.500 -0.219 0.000 2.075 460 R HA 0.005 4.344 4.340 -0.001 0.000 0.226 460 R C 2.040 178.231 176.300 -0.181 0.000 1.114 460 R CA 0.543 56.480 56.100 -0.272 0.000 0.972 460 R CB 0.224 30.231 30.300 -0.489 0.000 0.869 460 R HN 0.422 nan 8.270 nan 0.000 0.437 461 R N 0.233 120.625 120.500 -0.180 0.000 2.235 461 R HA -0.004 4.336 4.340 -0.001 0.000 0.213 461 R C 0.340 176.557 176.300 -0.139 0.000 1.059 461 R CA 0.597 56.616 56.100 -0.134 0.000 0.997 461 R CB -0.121 30.107 30.300 -0.120 0.000 0.884 461 R HN 0.044 nan 8.270 nan 0.000 0.462 462 N N -0.028 118.556 118.700 -0.193 0.000 2.710 462 N HA 0.145 4.884 4.740 -0.001 0.000 0.244 462 N C -2.400 173.000 175.510 -0.182 0.000 1.321 462 N CA -1.874 51.078 53.050 -0.162 0.000 0.758 462 N CB 1.416 39.780 38.487 -0.205 0.000 1.284 462 N HN -0.223 nan 8.380 nan 0.000 0.530 463 P HA 0.046 nan 4.420 nan 0.000 0.230 463 P C 0.907 177.916 177.300 -0.485 0.000 1.158 463 P CA 0.436 63.440 63.100 -0.159 0.000 0.769 463 P CB 0.256 31.998 31.700 0.070 0.000 0.807 464 A N -1.061 121.477 122.820 -0.469 0.000 2.067 464 A HA -0.019 4.300 4.320 -0.001 0.000 0.219 464 A C 0.912 178.182 177.584 -0.523 0.000 1.158 464 A CA 0.956 52.518 52.037 -0.792 0.000 0.661 464 A CB -0.814 18.052 19.000 -0.224 0.000 0.801 464 A HN 0.114 nan 8.150 nan 0.000 0.452 465 L N -0.250 120.766 121.223 -0.345 0.000 2.322 465 L HA 0.520 4.859 4.340 -0.001 0.000 0.279 465 L C -0.265 176.468 176.870 -0.228 0.000 1.036 465 L CA -0.387 54.307 54.840 -0.244 0.000 0.807 465 L CB 1.492 43.377 42.059 -0.290 0.000 1.226 465 L HN 0.173 nan 8.230 nan 0.000 0.433 466 I N 3.544 124.036 120.570 -0.130 0.000 2.382 466 I HA 0.440 4.609 4.170 -0.001 0.000 0.286 466 I C -0.082 175.965 176.117 -0.117 0.000 1.002 466 I CA -0.628 60.609 61.300 -0.105 0.000 1.135 466 I CB 1.258 39.214 38.000 -0.073 0.000 1.288 466 I HN 0.532 nan 8.210 nan 0.000 0.448 467 R N 4.112 124.526 120.500 -0.143 0.000 2.787 467 R HA 0.627 4.966 4.340 -0.001 0.000 0.271 467 R C -0.800 175.528 176.300 0.048 0.000 0.993 467 R CA -1.009 54.987 56.100 -0.174 0.000 0.993 467 R CB 2.240 32.248 30.300 -0.487 0.000 1.155 467 R HN 0.262 nan 8.270 nan 0.000 0.486 468 V N 1.525 121.407 119.914 -0.053 0.000 2.673 468 V HA 0.280 4.399 4.120 -0.001 0.000 0.303 468 V C 0.319 176.567 176.094 0.257 0.000 1.046 468 V CA 0.451 62.787 62.300 0.060 0.000 1.126 468 V CB 0.893 32.550 31.823 -0.277 0.000 0.934 468 V HN 0.928 nan 8.190 nan 0.000 0.487 469 A N 4.096 127.130 122.820 0.357 0.000 2.556 469 A HA 0.848 5.167 4.320 -0.001 0.000 0.294 469 A C -0.580 177.123 177.584 0.200 0.000 1.091 469 A CA -0.541 51.620 52.037 0.207 0.000 0.704 469 A CB 2.119 21.171 19.000 0.086 0.000 1.300 469 A HN 0.658 nan 8.150 nan 0.000 0.406 470 S N -0.470 115.273 115.700 0.073 0.000 2.542 470 S HA 0.534 5.004 4.470 -0.001 0.000 0.293 470 S C -0.636 173.934 174.600 -0.050 0.000 1.089 470 S CA -0.458 57.799 58.200 0.095 0.000 0.961 470 S CB 1.756 65.070 63.200 0.189 0.000 1.062 470 S HN 0.743 nan 8.310 nan 0.000 0.483 471 V N 3.372 123.260 119.914 -0.044 0.000 2.381 471 V HA 0.115 4.234 4.120 -0.001 0.000 0.257 471 V C 1.305 177.331 176.094 -0.114 0.000 1.057 471 V CA 0.206 62.428 62.300 -0.131 0.000 1.013 471 V CB 0.390 32.177 31.823 -0.060 0.000 1.069 471 V HN 0.935 nan 8.190 nan 0.000 0.484 472 E N 3.420 123.499 120.200 -0.203 0.000 2.112 472 E HA -0.036 4.313 4.350 -0.001 0.000 0.190 472 E C 0.458 176.955 176.600 -0.172 0.000 0.979 472 E CA 0.923 57.219 56.400 -0.173 0.000 0.814 472 E CB 0.315 29.882 29.700 -0.223 0.000 0.762 472 E HN 0.776 nan 8.360 nan 0.000 0.460 473 D N -1.072 119.171 120.400 -0.262 0.000 2.706 473 D HA 0.198 4.838 4.640 -0.001 0.000 0.225 473 D C -1.442 174.801 176.300 -0.094 0.000 1.241 473 D CA -0.399 53.510 54.000 -0.153 0.000 0.784 473 D CB 1.776 42.481 40.800 -0.159 0.000 1.521 473 D HN -0.027 nan 8.370 nan 0.000 0.461 474 V N -0.374 119.631 119.914 0.150 0.000 2.881 474 V HA 0.885 5.004 4.120 -0.001 0.000 0.316 474 V C -0.162 176.170 176.094 0.396 0.000 1.070 474 V CA -0.355 62.121 62.300 0.293 0.000 0.976 474 V CB 1.920 33.902 31.823 0.265 0.000 1.038 474 V HN 0.587 nan 8.190 nan 0.000 0.446 475 E N 0.862 121.308 120.200 0.409 0.000 2.440 475 E HA 0.352 4.701 4.350 -0.001 0.000 0.263 475 E C -0.201 176.425 176.600 0.043 0.000 0.938 475 E CA -0.709 55.792 56.400 0.167 0.000 0.831 475 E CB 1.710 31.449 29.700 0.065 0.000 1.456 475 E HN 0.767 nan 8.360 nan 0.000 0.427 476 D N 0.184 120.495 120.400 -0.149 0.000 2.104 476 D HA -0.153 4.486 4.640 -0.001 0.000 0.194 476 D C 1.098 177.095 176.300 -0.504 0.000 0.994 476 D CA 1.609 55.337 54.000 -0.454 0.000 0.830 476 D CB 0.112 40.567 40.800 -0.575 0.000 0.959 476 D HN 0.359 nan 8.370 nan 0.000 0.452 477 H N -1.223 117.932 119.070 0.142 0.000 3.170 477 H HA 0.323 4.879 4.556 -0.000 0.000 0.264 477 H C 0.422 175.892 175.328 0.238 0.000 1.113 477 H CA -0.040 56.132 56.048 0.206 0.000 1.194 477 H CB 1.488 31.241 29.762 -0.014 0.000 1.553 477 H HN -0.021 nan 8.280 nan 0.000 0.538 478 R N 1.064 121.764 120.500 0.333 0.000 2.854 478 R HA 0.601 4.941 4.340 -0.001 0.000 0.271 478 R C -0.333 176.131 176.300 0.273 0.000 0.996 478 R CA -0.824 55.439 56.100 0.272 0.000 0.961 478 R CB 2.819 33.303 30.300 0.307 0.000 1.182 478 R HN 0.041 nan 8.270 nan 0.000 0.479 479 I N -2.047 118.560 120.570 0.060 0.000 2.689 479 I HA 0.537 4.707 4.170 -0.001 0.000 0.299 479 I C -0.867 175.017 176.117 -0.389 0.000 1.059 479 I CA -1.115 60.091 61.300 -0.157 0.000 1.055 479 I CB 2.277 39.972 38.000 -0.509 0.000 1.243 479 I HN 0.324 nan 8.210 nan 0.000 0.425 480 K N 5.047 124.928 120.400 -0.866 0.000 2.234 480 K HA 0.505 4.824 4.320 -0.001 0.000 0.277 480 K C -0.958 175.128 176.600 -0.856 0.000 1.038 480 K CA -0.607 54.940 56.287 -1.234 0.000 0.888 480 K CB 0.899 32.366 32.500 -1.722 0.000 1.091 480 K HN 0.530 nan 8.250 nan 0.000 0.467 481 I N 4.251 124.199 120.570 -1.037 0.000 2.353 481 I HA 0.148 4.318 4.170 -0.001 0.000 0.293 481 I C -0.242 175.388 176.117 -0.812 0.000 0.992 481 I CA -0.467 60.242 61.300 -0.986 0.000 1.268 481 I CB 1.044 38.195 38.000 -1.416 0.000 1.387 481 I HN 0.744 nan 8.210 nan 0.000 0.478 482 H N 6.198 124.882 119.070 -0.644 0.000 2.609 482 H HA 0.484 5.040 4.556 -0.000 0.000 0.344 482 H C -1.484 173.633 175.328 -0.351 0.000 1.040 482 H CA -0.519 55.230 56.048 -0.499 0.000 1.216 482 H CB 1.081 30.612 29.762 -0.385 0.000 1.529 482 H HN 0.228 nan 8.280 nan 0.000 0.519 483 F N 3.086 122.650 119.950 -0.643 0.000 2.424 483 F HA 0.175 4.702 4.527 -0.000 0.000 0.356 483 F C 0.323 175.799 175.800 -0.541 0.000 1.110 483 F CA -0.614 57.134 58.000 -0.421 0.000 1.161 483 F CB 0.339 39.162 39.000 -0.296 0.000 1.115 483 F HN 0.585 nan 8.300 nan 0.000 0.507 484 D N 2.009 122.396 120.400 -0.021 0.000 2.493 484 D HA 0.329 4.968 4.640 -0.001 0.000 0.240 484 D C 1.237 177.615 176.300 0.130 0.000 1.142 484 D CA 1.517 55.579 54.000 0.103 0.000 0.872 484 D CB 0.706 41.644 40.800 0.229 0.000 1.173 484 D HN 0.819 nan 8.370 nan 0.000 0.467 485 G N 1.188 110.088 108.800 0.167 0.000 2.212 485 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.266 485 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.266 485 G C 0.002 174.835 174.900 -0.112 0.000 0.978 485 G CA -0.042 45.067 45.100 0.015 0.000 0.632 485 G HN 0.453 nan 8.290 nan 0.000 0.537 486 W N 0.782 122.117 121.300 0.058 0.000 2.332 486 W HA 0.694 5.353 4.660 -0.002 0.000 0.351 486 W C 1.067 177.762 176.519 0.294 0.000 1.195 486 W CA -0.051 57.375 57.345 0.134 0.000 1.334 486 W CB 0.896 30.400 29.460 0.074 0.000 1.206 486 W HN 0.227 nan 8.180 nan 0.000 0.637 487 S N 0.503 116.588 115.700 0.641 0.000 2.560 487 S HA -0.088 4.381 4.470 -0.001 0.000 0.284 487 S C 0.904 175.781 174.600 0.460 0.000 1.327 487 S CA -0.057 58.426 58.200 0.472 0.000 1.055 487 S CB 0.290 63.684 63.200 0.325 0.000 0.868 487 S HN 0.533 nan 8.310 nan 0.000 0.506 488 H N 3.149 122.380 119.070 0.268 0.000 2.518 488 H HA 0.052 4.607 4.556 -0.001 0.000 0.289 488 H C 2.056 177.447 175.328 0.105 0.000 1.051 488 H CA 1.392 57.556 56.048 0.192 0.000 1.280 488 H CB -0.396 29.383 29.762 0.028 0.000 1.380 488 H HN 0.746 nan 8.280 nan 0.000 0.566 489 G N -0.710 108.144 108.800 0.091 0.000 2.470 489 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.220 489 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.220 489 G C 0.726 175.542 174.900 -0.141 0.000 1.121 489 G CA 0.491 45.537 45.100 -0.090 0.000 0.766 489 G HN 0.435 nan 8.290 nan 0.000 0.553 490 Y N 1.138 121.539 120.300 0.168 0.000 2.529 490 Y HA 0.166 4.715 4.550 -0.001 0.000 0.290 490 Y C 0.615 176.620 175.900 0.175 0.000 1.177 490 Y CA -0.899 57.300 58.100 0.165 0.000 1.305 490 Y CB -0.102 38.467 38.460 0.181 0.000 1.047 490 Y HN 0.036 nan 8.280 nan 0.000 0.522 491 D N 1.126 121.639 120.400 0.188 0.000 2.400 491 D HA 0.207 4.846 4.640 -0.001 0.000 0.238 491 D C -0.281 176.062 176.300 0.072 0.000 1.157 491 D CA 0.643 54.635 54.000 -0.013 0.000 0.889 491 D CB 0.398 41.143 40.800 -0.092 0.000 1.199 491 D HN 0.183 nan 8.370 nan 0.000 0.436 492 F N -2.037 117.774 119.950 -0.231 0.000 2.693 492 F HA 0.587 5.114 4.527 -0.000 0.000 0.309 492 F C -1.571 174.081 175.800 -0.246 0.000 1.129 492 F CA -1.565 56.345 58.000 -0.149 0.000 0.948 492 F CB 0.655 39.605 39.000 -0.082 0.000 1.315 492 F HN 0.163 nan 8.300 nan 0.000 0.447 493 W N 2.908 124.214 121.300 0.010 0.000 2.375 493 W HA 0.756 5.415 4.660 -0.003 0.000 0.336 493 W C -0.577 175.956 176.519 0.024 0.000 1.160 493 W CA -0.582 56.715 57.345 -0.080 0.000 1.266 493 W CB 1.500 30.950 29.460 -0.015 0.000 1.195 493 W HN 0.673 nan 8.180 nan 0.000 0.599 494 I N 1.765 122.449 120.570 0.190 0.000 2.841 494 I HA 0.132 4.301 4.170 -0.001 0.000 0.298 494 I C -0.752 175.428 176.117 0.106 0.000 1.304 494 I CA -0.813 60.562 61.300 0.126 0.000 1.019 494 I CB 1.479 39.479 38.000 0.000 0.000 1.282 494 I HN 0.261 nan 8.210 nan 0.000 0.432 495 D N 4.964 125.458 120.400 0.157 0.000 2.382 495 D HA 0.127 4.766 4.640 -0.001 0.000 0.240 495 D C 0.646 176.973 176.300 0.045 0.000 1.146 495 D CA 0.265 54.358 54.000 0.154 0.000 0.897 495 D CB 1.648 42.570 40.800 0.203 0.000 1.197 495 D HN 0.656 nan 8.370 nan 0.000 0.432 496 A N 1.699 124.522 122.820 0.005 0.000 2.167 496 A HA -0.136 4.183 4.320 -0.001 0.000 0.214 496 A C 1.208 178.792 177.584 -0.000 0.000 1.151 496 A CA 0.842 52.802 52.037 -0.129 0.000 0.735 496 A CB -0.015 18.916 19.000 -0.114 0.000 0.802 496 A HN 0.555 nan 8.150 nan 0.000 0.467 497 D N -2.045 118.398 120.400 0.072 0.000 2.369 497 D HA -0.025 4.614 4.640 -0.001 0.000 0.211 497 D C 0.483 176.824 176.300 0.069 0.000 1.077 497 D CA -0.377 53.672 54.000 0.082 0.000 0.842 497 D CB -0.842 40.003 40.800 0.076 0.000 0.947 497 D HN 0.396 nan 8.370 nan 0.000 0.509 498 H N 2.629 121.688 119.070 -0.017 0.000 3.070 498 H HA 0.013 4.568 4.556 -0.001 0.000 0.313 498 H C -1.307 173.974 175.328 -0.078 0.000 0.997 498 H CA -0.670 55.359 56.048 -0.032 0.000 1.438 498 H CB 1.440 31.183 29.762 -0.032 0.000 1.455 498 H HN -0.045 nan 8.280 nan 0.000 0.575 499 P HA -0.109 nan 4.420 nan 0.000 0.226 499 P C 0.234 177.510 177.300 -0.039 0.000 1.146 499 P CA 0.925 64.014 63.100 -0.018 0.000 0.773 499 P CB 0.450 32.123 31.700 -0.044 0.000 0.772 500 D N -0.050 120.467 120.400 0.196 0.000 2.388 500 D HA 0.171 4.810 4.640 -0.001 0.000 0.221 500 D C 0.851 176.943 176.300 -0.346 0.000 1.133 500 D CA -0.019 53.945 54.000 -0.060 0.000 0.831 500 D CB 0.025 40.882 40.800 0.095 0.000 0.962 500 D HN 0.370 nan 8.370 nan 0.000 0.502 501 I N -2.388 117.885 120.570 -0.494 0.000 2.603 501 I HA 0.512 4.681 4.170 -0.001 0.000 0.300 501 I C -0.429 175.216 176.117 -0.787 0.000 1.017 501 I CA -0.680 60.342 61.300 -0.464 0.000 1.098 501 I CB 2.193 40.079 38.000 -0.191 0.000 1.279 501 I HN -0.229 nan 8.210 nan 0.000 0.437 502 H N 2.737 121.668 119.070 -0.233 0.000 2.985 502 H HA 0.524 5.079 4.556 -0.001 0.000 0.360 502 H C -2.784 172.194 175.328 -0.584 0.000 1.221 502 H CA -1.710 53.949 56.048 -0.649 0.000 1.121 502 H CB 2.240 31.338 29.762 -1.107 0.000 1.854 502 H HN 0.440 nan 8.280 nan 0.000 0.551 503 P HA 0.146 nan 4.420 nan 0.000 0.276 503 P C -0.333 176.880 177.300 -0.146 0.000 1.244 503 P CA -0.433 62.362 63.100 -0.508 0.000 0.801 503 P CB 0.667 32.004 31.700 -0.605 0.000 1.006 504 A N 1.503 124.183 122.820 -0.233 0.000 2.580 504 A HA 0.336 4.655 4.320 -0.001 0.000 0.244 504 A C 1.506 178.955 177.584 -0.226 0.000 1.045 504 A CA 1.122 52.843 52.037 -0.527 0.000 0.761 504 A CB -1.700 16.521 19.000 -1.299 0.000 0.962 504 A HN 0.901 nan 8.150 nan 0.000 0.512 505 G N 1.415 110.256 108.800 0.069 0.000 2.232 505 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.226 505 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.226 505 G C 0.884 175.888 174.900 0.173 0.000 0.996 505 G CA 0.873 46.070 45.100 0.161 0.000 0.626 505 G HN 1.224 nan 8.290 nan 0.000 0.509 506 W N 0.895 122.181 121.300 -0.023 0.000 2.318 506 W HA -0.143 4.517 4.660 -0.000 0.000 0.313 506 W C 2.625 179.107 176.519 -0.060 0.000 1.221 506 W CA 2.860 60.151 57.345 -0.091 0.000 1.266 506 W CB -0.695 28.673 29.460 -0.153 0.000 1.150 506 W HN 0.372 nan 8.180 nan 0.000 0.496 507 C N -0.848 118.596 119.300 0.240 0.000 2.432 507 C HA -0.193 4.266 4.460 -0.001 0.000 0.277 507 C C 3.101 178.103 174.990 0.020 0.000 1.249 507 C CA 1.710 60.790 59.018 0.103 0.000 1.725 507 C CB -1.528 26.352 27.740 0.233 0.000 2.028 507 C HN 0.479 nan 8.230 nan 0.000 0.477 508 S N 0.043 115.801 115.700 0.095 0.000 2.353 508 S HA -0.197 4.273 4.470 -0.001 0.000 0.222 508 S C 1.855 176.442 174.600 -0.022 0.000 1.035 508 S CA 1.693 59.934 58.200 0.069 0.000 1.025 508 S CB -0.172 63.113 63.200 0.140 0.000 0.902 508 S HN 0.633 nan 8.310 nan 0.000 0.440 509 K N 0.077 120.436 120.400 -0.068 0.000 2.211 509 K HA -0.020 4.299 4.320 -0.001 0.000 0.203 509 K C 2.081 178.554 176.600 -0.212 0.000 1.050 509 K CA 1.570 57.784 56.287 -0.121 0.000 0.945 509 K CB -0.162 32.264 32.500 -0.124 0.000 0.732 509 K HN 0.613 nan 8.250 nan 0.000 0.451 510 T N -3.403 110.947 114.554 -0.340 0.000 3.065 510 T HA 0.174 4.523 4.350 -0.001 0.000 0.252 510 T C 1.237 175.815 174.700 -0.204 0.000 1.099 510 T CA 0.228 62.097 62.100 -0.385 0.000 1.063 510 T CB 0.475 68.894 68.868 -0.749 0.000 0.948 510 T HN 0.243 nan 8.240 nan 0.000 0.506 511 G N 1.586 110.307 108.800 -0.132 0.000 2.212 511 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.255 511 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.255 511 G C -0.229 174.651 174.900 -0.034 0.000 1.062 511 G CA 0.045 45.107 45.100 -0.063 0.000 0.815 511 G HN 0.847 nan 8.290 nan 0.000 0.497 512 H N 0.982 119.973 119.070 -0.130 0.000 2.476 512 H HA 0.461 5.017 4.556 -0.001 0.000 0.328 512 H C -2.176 173.115 175.328 -0.062 0.000 1.073 512 H CA -1.609 54.381 56.048 -0.097 0.000 1.229 512 H CB 2.059 31.752 29.762 -0.116 0.000 1.432 512 H HN 0.150 nan 8.280 nan 0.000 0.477 513 P HA -0.053 nan 4.420 nan 0.000 0.265 513 P C -0.444 176.909 177.300 0.090 0.000 1.187 513 P CA -0.205 62.885 63.100 -0.017 0.000 0.766 513 P CB 1.010 32.638 31.700 -0.120 0.000 0.820 514 L N 3.246 124.472 121.223 0.006 0.000 2.322 514 L HA 0.291 4.631 4.340 -0.001 0.000 0.281 514 L C -0.157 176.579 176.870 -0.223 0.000 1.014 514 L CA -0.387 54.420 54.840 -0.055 0.000 0.815 514 L CB 1.320 43.359 42.059 -0.032 0.000 1.247 514 L HN 0.172 nan 8.230 nan 0.000 0.421 515 Q N 6.760 126.410 119.800 -0.250 0.000 2.307 515 Q HA 0.336 4.675 4.340 -0.001 0.000 0.259 515 Q C -2.265 173.408 176.000 -0.546 0.000 0.998 515 Q CA -1.823 53.782 55.803 -0.329 0.000 0.923 515 Q CB 0.648 29.232 28.738 -0.258 0.000 1.196 515 Q HN 0.470 nan 8.270 nan 0.000 0.416 516 P HA 0.205 nan 4.420 nan 0.000 0.272 516 P C -2.460 174.401 177.300 -0.731 0.000 1.240 516 P CA -1.423 60.898 63.100 -1.299 0.000 0.791 516 P CB -0.280 30.535 31.700 -1.475 0.000 0.978 517 P HA 0.007 nan 4.420 nan 0.000 0.268 517 P C -1.124 176.005 177.300 -0.285 0.000 1.208 517 P CA -0.238 62.677 63.100 -0.309 0.000 0.777 517 P CB 0.203 31.774 31.700 -0.215 0.000 0.875 518 L N 0.000 121.017 121.223 -0.344 0.000 2.949 518 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 518 L CA 0.000 54.547 54.840 -0.489 0.000 0.813 518 L CB 0.000 41.410 42.059 -1.081 0.000 0.961 518 L HN 0.000 nan 8.230 nan 0.000 0.502