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 2p54_1_A DATA FIRST_RESID 202 DATA SEQUENCE DLKSLAKRIY EAYLKNFNMN KVKARVILSG KASNNPPFVI HDMETLCMAE DATA SEQUENCE KTLVAKLVAN GIQNKEAEVR IFHCCQCTSV ETVTELTEFA KAIPGFANLD DATA SEQUENCE LNDQVTLLKY GVYEAIFAML SSVMNKDGML VAYGNGFITR EFLKSLRKPF DATA SEQUENCE CDIMEPKFDF AMKFNALELD DSDISLFVAA IICCGDRPGL LNVGHIEKMQ DATA SEQUENCE EGIVHVLRLH LQSNHPDDIF LFPKLLQKMA DLRQLVTEHA QLVQIIKKTE DATA SEQUENCE SDAALHPLLQ EIYRDMY 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 202 D HA 0.000 nan 4.640 nan 0.000 0.175 202 D C 0.000 176.326 176.300 0.044 0.000 2.045 202 D CA 0.000 54.017 54.000 0.028 0.000 0.868 202 D CB 0.000 40.812 40.800 0.020 0.000 0.688 203 L N 0.370 121.626 121.223 0.055 0.000 2.156 203 L HA 0.028 4.370 4.340 0.004 0.000 0.208 203 L C 2.567 179.489 176.870 0.086 0.000 1.095 203 L CA 1.190 56.083 54.840 0.090 0.000 0.770 203 L CB -0.155 41.983 42.059 0.132 0.000 0.914 203 L HN 0.179 nan 8.230 nan 0.000 0.439 204 K N 0.396 120.837 120.400 0.068 0.000 2.089 204 K HA -0.169 4.154 4.320 0.004 0.000 0.210 204 K C 1.772 178.406 176.600 0.057 0.000 1.048 204 K CA 1.929 58.251 56.287 0.059 0.000 0.926 204 K CB -0.442 32.086 32.500 0.045 0.000 0.714 204 K HN 0.457 nan 8.250 nan 0.000 0.448 205 S N -0.423 115.310 115.700 0.055 0.000 2.754 205 S HA 0.127 4.600 4.470 0.004 0.000 0.247 205 S C 1.240 175.877 174.600 0.060 0.000 1.031 205 S CA -0.500 57.735 58.200 0.058 0.000 1.014 205 S CB 0.166 63.398 63.200 0.052 0.000 0.918 205 S HN 0.088 nan 8.310 nan 0.000 0.519 206 L N 2.200 123.460 121.223 0.060 0.000 2.083 206 L HA 0.220 4.562 4.340 0.004 0.000 0.209 206 L C 2.474 179.380 176.870 0.060 0.000 1.083 206 L CA 2.008 56.883 54.840 0.058 0.000 0.752 206 L CB -1.046 41.051 42.059 0.063 0.000 0.899 206 L HN 0.431 nan 8.230 nan 0.000 0.433 207 A N -0.464 122.385 122.820 0.049 0.000 1.877 207 A HA -0.267 4.055 4.320 0.004 0.000 0.216 207 A C 2.360 179.981 177.584 0.061 0.000 1.186 207 A CA 1.990 54.033 52.037 0.010 0.000 0.620 207 A CB -0.666 18.308 19.000 -0.043 0.000 0.822 207 A HN 0.403 nan 8.150 nan 0.000 0.443 208 K N -0.016 120.442 120.400 0.097 0.000 2.063 208 K HA -0.096 4.226 4.320 0.004 0.000 0.208 208 K C 2.174 178.872 176.600 0.163 0.000 1.048 208 K CA 1.675 58.059 56.287 0.162 0.000 0.928 208 K CB -0.307 32.269 32.500 0.127 0.000 0.713 208 K HN 0.476 nan 8.250 nan 0.000 0.442 209 R N -0.222 120.345 120.500 0.111 0.000 2.073 209 R HA -0.019 4.324 4.340 0.004 0.000 0.234 209 R C 2.397 178.772 176.300 0.125 0.000 1.134 209 R CA 1.770 57.925 56.100 0.091 0.000 0.952 209 R CB -0.435 29.899 30.300 0.056 0.000 0.850 209 R HN 0.235 nan 8.270 nan 0.000 0.433 210 I N -0.149 120.504 120.570 0.139 0.000 2.264 210 I HA -0.323 3.850 4.170 0.004 0.000 0.248 210 I C 2.319 178.668 176.117 0.387 0.000 1.111 210 I CA 1.143 62.566 61.300 0.205 0.000 1.382 210 I CB -0.326 37.780 38.000 0.177 0.000 1.060 210 I HN 0.197 nan 8.210 nan 0.000 0.418 211 Y N 1.978 122.361 120.300 0.138 0.000 2.224 211 Y HA -0.227 4.326 4.550 0.004 0.000 0.289 211 Y C 2.336 178.363 175.900 0.212 0.000 1.146 211 Y CA 1.449 59.622 58.100 0.122 0.000 1.182 211 Y CB -0.426 38.046 38.460 0.019 0.000 0.983 211 Y HN 0.240 nan 8.280 nan 0.000 0.524 212 E N -0.292 119.976 120.200 0.114 0.000 2.072 212 E HA -0.163 4.189 4.350 0.004 0.000 0.191 212 E C 2.396 179.052 176.600 0.092 0.000 0.985 212 E CA 0.984 57.384 56.400 0.001 0.000 0.801 212 E CB -0.309 29.402 29.700 0.017 0.000 0.750 212 E HN 0.495 nan 8.360 nan 0.000 0.452 213 A N 0.934 123.866 122.820 0.188 0.000 1.940 213 A HA -0.230 4.093 4.320 0.004 0.000 0.219 213 A C 2.046 179.861 177.584 0.385 0.000 1.176 213 A CA 1.474 53.646 52.037 0.225 0.000 0.631 213 A CB -0.750 18.350 19.000 0.167 0.000 0.814 213 A HN 0.425 nan 8.150 nan 0.000 0.446 214 Y N 0.391 120.927 120.300 0.393 0.000 2.163 214 Y HA -0.109 4.444 4.550 0.005 0.000 0.288 214 Y C 1.908 177.907 175.900 0.166 0.000 1.136 214 Y CA 1.819 60.082 58.100 0.271 0.000 1.147 214 Y CB -0.285 38.354 38.460 0.298 0.000 0.987 214 Y HN 0.196 nan 8.280 nan 0.000 0.509 215 L N 0.474 121.867 121.223 0.282 0.000 2.141 215 L HA -0.191 4.151 4.340 0.004 0.000 0.209 215 L C 2.542 179.404 176.870 -0.012 0.000 1.094 215 L CA 1.731 56.621 54.840 0.084 0.000 0.763 215 L CB -0.477 41.535 42.059 -0.080 0.000 0.908 215 L HN 0.196 nan 8.230 nan 0.000 0.437 216 K N -0.123 120.266 120.400 -0.019 0.000 2.167 216 K HA -0.075 4.247 4.320 0.004 0.000 0.203 216 K C 1.541 178.068 176.600 -0.122 0.000 1.052 216 K CA 0.911 57.166 56.287 -0.054 0.000 0.956 216 K CB 0.225 32.706 32.500 -0.032 0.000 0.735 216 K HN 0.310 nan 8.250 nan 0.000 0.451 217 N N -0.425 118.134 118.700 -0.236 0.000 2.282 217 N HA 0.038 4.780 4.740 0.004 0.000 0.185 217 N C -0.782 174.345 175.510 -0.638 0.000 1.099 217 N CA 0.270 53.054 53.050 -0.443 0.000 0.878 217 N CB 0.556 38.719 38.487 -0.540 0.000 0.993 217 N HN -0.023 nan 8.380 nan 0.000 0.481 218 F N 1.302 121.111 119.950 -0.235 0.000 2.402 218 F HA 0.399 4.928 4.527 0.003 0.000 0.355 218 F C 1.433 177.129 175.800 -0.173 0.000 1.123 218 F CA -1.053 56.781 58.000 -0.277 0.000 1.021 218 F CB 0.959 39.640 39.000 -0.532 0.000 1.160 218 F HN -0.220 nan 8.300 nan 0.000 0.451 219 N N 1.774 120.521 118.700 0.079 0.000 2.381 219 N HA -0.104 4.638 4.740 0.004 0.000 0.182 219 N C 0.214 175.773 175.510 0.081 0.000 1.025 219 N CA 0.932 54.037 53.050 0.091 0.000 0.888 219 N CB 0.098 38.696 38.487 0.185 0.000 0.965 219 N HN 0.443 nan 8.380 nan 0.000 0.438 220 M N 1.107 120.733 119.600 0.043 0.000 2.395 220 M HA 0.261 4.744 4.480 0.004 0.000 0.307 220 M C -1.293 174.989 176.300 -0.030 0.000 1.091 220 M CA -0.739 54.567 55.300 0.009 0.000 0.919 220 M CB 1.651 34.230 32.600 -0.036 0.000 1.662 220 M HN 0.052 nan 8.290 nan 0.000 0.440 221 N N 2.141 120.853 118.700 0.020 0.000 2.902 221 N HA 0.439 5.181 4.740 0.004 0.000 0.268 221 N C -0.287 175.288 175.510 0.107 0.000 1.450 221 N CA -0.924 52.164 53.050 0.063 0.000 0.819 221 N CB 0.757 39.342 38.487 0.164 0.000 1.540 221 N HN 0.608 nan 8.380 nan 0.000 0.545 222 K N -0.651 119.843 120.400 0.158 0.000 2.057 222 K HA -0.059 4.263 4.320 0.004 0.000 0.207 222 K C 1.428 178.097 176.600 0.115 0.000 1.049 222 K CA 1.247 57.611 56.287 0.129 0.000 0.931 222 K CB -0.263 32.318 32.500 0.135 0.000 0.714 222 K HN 0.358 nan 8.250 nan 0.000 0.440 223 V N 1.299 121.292 119.914 0.132 0.000 2.343 223 V HA -0.262 3.860 4.120 0.004 0.000 0.247 223 V C 1.798 177.946 176.094 0.090 0.000 1.051 223 V CA 1.836 64.201 62.300 0.108 0.000 1.036 223 V CB -0.226 31.670 31.823 0.122 0.000 0.654 223 V HN 0.333 nan 8.190 nan 0.000 0.451 224 K N 0.036 120.492 120.400 0.093 0.000 2.026 224 K HA -0.087 4.236 4.320 0.004 0.000 0.208 224 K C 2.312 178.957 176.600 0.075 0.000 1.048 224 K CA 1.485 57.819 56.287 0.078 0.000 0.929 224 K CB -0.495 32.050 32.500 0.076 0.000 0.713 224 K HN 0.577 nan 8.250 nan 0.000 0.439 225 A N 1.667 124.535 122.820 0.079 0.000 1.902 225 A HA -0.156 4.167 4.320 0.004 0.000 0.217 225 A C 2.065 179.699 177.584 0.083 0.000 1.181 225 A CA 1.238 53.325 52.037 0.084 0.000 0.623 225 A CB -0.305 18.745 19.000 0.084 0.000 0.818 225 A HN 0.109 nan 8.150 nan 0.000 0.443 226 R N -0.363 120.183 120.500 0.078 0.000 2.096 226 R HA -0.071 4.271 4.340 0.004 0.000 0.235 226 R C 2.101 178.432 176.300 0.051 0.000 1.127 226 R CA 1.333 57.472 56.100 0.066 0.000 0.968 226 R CB -1.244 29.094 30.300 0.063 0.000 0.861 226 R HN 0.443 nan 8.270 nan 0.000 0.440 227 V N 1.360 121.306 119.914 0.052 0.000 2.295 227 V HA -0.213 3.910 4.120 0.004 0.000 0.246 227 V C 2.389 178.505 176.094 0.037 0.000 1.049 227 V CA 1.605 63.930 62.300 0.042 0.000 1.024 227 V CB -0.387 31.463 31.823 0.045 0.000 0.648 227 V HN 0.193 nan 8.190 nan 0.000 0.447 228 I N -0.368 120.231 120.570 0.048 0.000 2.286 228 I HA -0.238 3.935 4.170 0.004 0.000 0.248 228 I C 2.026 178.157 176.117 0.023 0.000 1.115 228 I CA 1.590 62.918 61.300 0.046 0.000 1.392 228 I CB -0.224 37.819 38.000 0.072 0.000 1.065 228 I HN 0.266 nan 8.210 nan 0.000 0.418 229 L N 0.229 121.469 121.223 0.029 0.000 2.558 229 L HA -0.016 4.326 4.340 0.004 0.000 0.225 229 L C 2.548 179.403 176.870 -0.025 0.000 1.128 229 L CA 0.446 55.281 54.840 -0.008 0.000 0.868 229 L CB -0.419 41.665 42.059 0.042 0.000 1.006 229 L HN 0.291 nan 8.230 nan 0.000 0.454 230 S N -0.149 115.547 115.700 -0.006 0.000 2.419 230 S HA -0.093 4.380 4.470 0.004 0.000 0.233 230 S C 1.806 176.392 174.600 -0.024 0.000 1.016 230 S CA 0.876 59.072 58.200 -0.008 0.000 0.974 230 S CB -0.317 62.886 63.200 0.005 0.000 0.786 230 S HN 0.540 nan 8.310 nan 0.000 0.492 231 G N 0.869 109.647 108.800 -0.035 0.000 2.179 231 G HA2 -0.240 3.722 3.960 0.004 0.000 0.260 231 G HA3 -0.240 3.722 3.960 0.004 0.000 0.260 231 G C 0.193 175.077 174.900 -0.026 0.000 0.977 231 G CA 0.374 45.449 45.100 -0.043 0.000 0.641 231 G HN 0.524 nan 8.290 nan 0.000 0.533 232 K N 0.605 120.997 120.400 -0.014 0.000 2.187 232 K HA 0.570 4.892 4.320 0.004 0.000 0.247 232 K C 1.120 177.717 176.600 -0.004 0.000 1.019 232 K CA 0.245 56.528 56.287 -0.006 0.000 0.893 232 K CB 0.121 32.621 32.500 0.001 0.000 1.025 232 K HN 0.837 nan 8.250 nan 0.000 0.500 233 A N 1.082 123.901 122.820 -0.001 0.000 2.566 233 A HA 0.104 4.427 4.320 0.004 0.000 0.245 233 A C 0.290 177.878 177.584 0.007 0.000 1.056 233 A CA 0.579 52.617 52.037 0.002 0.000 0.757 233 A CB -0.075 18.927 19.000 0.003 0.000 0.979 233 A HN 0.473 nan 8.150 nan 0.000 0.508 234 S N 1.367 117.072 115.700 0.009 0.000 2.540 234 S HA 0.568 5.041 4.470 0.004 0.000 0.275 234 S C 0.892 175.504 174.600 0.019 0.000 1.123 234 S CA 0.136 58.345 58.200 0.016 0.000 0.907 234 S CB 1.001 64.212 63.200 0.017 0.000 1.081 234 S HN 1.351 nan 8.310 nan 0.000 0.476 235 N N 2.871 121.585 118.700 0.023 0.000 2.416 235 N HA 0.105 4.848 4.740 0.004 0.000 0.177 235 N C 0.174 175.703 175.510 0.032 0.000 1.036 235 N CA 0.834 53.899 53.050 0.024 0.000 0.901 235 N CB -0.456 38.044 38.487 0.022 0.000 0.976 235 N HN 0.651 nan 8.380 nan 0.000 0.444 236 N N 0.445 119.168 118.700 0.038 0.000 2.733 236 N HA 0.267 5.010 4.740 0.004 0.000 0.271 236 N C -3.010 172.537 175.510 0.060 0.000 1.720 236 N CA -0.940 52.141 53.050 0.051 0.000 0.803 236 N CB 1.817 40.335 38.487 0.051 0.000 1.208 236 N HN 0.411 nan 8.380 nan 0.000 0.498 237 P HA 0.179 nan 4.420 nan 0.000 0.269 237 P C -2.470 174.881 177.300 0.086 0.000 1.209 237 P CA -0.740 62.390 63.100 0.050 0.000 0.776 237 P CB 0.228 31.943 31.700 0.025 0.000 0.876 238 P HA 0.089 nan 4.420 nan 0.000 0.268 238 P C -0.607 176.797 177.300 0.173 0.000 1.205 238 P CA -0.091 63.099 63.100 0.149 0.000 0.771 238 P CB 0.342 32.135 31.700 0.155 0.000 0.858 239 F N 3.673 123.678 119.950 0.093 0.000 2.472 239 F HA 0.147 4.677 4.527 0.004 0.000 0.364 239 F C -0.013 175.864 175.800 0.129 0.000 1.090 239 F CA -0.210 57.841 58.000 0.085 0.000 1.188 239 F CB 0.554 39.591 39.000 0.062 0.000 1.105 239 F HN 0.028 nan 8.300 nan 0.000 0.536 240 V N 8.292 127.955 119.914 -0.419 0.000 2.461 240 V HA 0.155 4.278 4.120 0.004 0.000 0.275 240 V C 0.359 176.314 176.094 -0.233 0.000 1.047 240 V CA -0.406 61.813 62.300 -0.135 0.000 0.955 240 V CB 0.956 32.749 31.823 -0.050 0.000 0.988 240 V HN 0.519 nan 8.190 nan 0.000 0.471 241 I N 6.343 126.910 120.570 -0.004 0.000 2.307 241 I HA 0.301 4.474 4.170 0.004 0.000 0.287 241 I C 0.704 176.702 176.117 -0.199 0.000 1.054 241 I CA -0.232 60.994 61.300 -0.124 0.000 1.218 241 I CB 0.507 38.510 38.000 0.005 0.000 1.398 241 I HN 0.926 nan 8.210 nan 0.000 0.475 242 H N 2.219 121.098 119.070 -0.318 0.000 2.986 242 H HA 0.353 4.911 4.556 0.004 0.000 0.267 242 H C -0.534 174.530 175.328 -0.441 0.000 1.072 242 H CA -0.507 55.386 56.048 -0.259 0.000 1.202 242 H CB 0.331 30.033 29.762 -0.101 0.000 1.535 242 H HN 0.526 nan 8.280 nan 0.000 0.522 243 D N -1.330 118.453 120.400 -1.028 0.000 2.713 243 D HA 0.052 4.695 4.640 0.004 0.000 0.306 243 D C 0.888 176.777 176.300 -0.685 0.000 1.299 243 D CA -0.843 52.737 54.000 -0.700 0.000 0.823 243 D CB 0.405 41.075 40.800 -0.216 0.000 1.353 243 D HN -0.118 nan 8.370 nan 0.000 0.447 244 M N 0.015 119.523 119.600 -0.154 0.000 2.149 244 M HA -0.089 4.394 4.480 0.004 0.000 0.261 244 M C 1.760 178.010 176.300 -0.083 0.000 1.064 244 M CA 1.701 56.993 55.300 -0.013 0.000 1.102 244 M CB -1.118 31.537 32.600 0.092 0.000 1.369 244 M HN 0.740 nan 8.290 nan 0.000 0.408 245 E N 0.096 120.230 120.200 -0.110 0.000 2.031 245 E HA -0.187 4.166 4.350 0.004 0.000 0.193 245 E C 1.775 178.326 176.600 -0.082 0.000 0.994 245 E CA 2.192 58.546 56.400 -0.076 0.000 0.800 245 E CB 0.105 29.770 29.700 -0.059 0.000 0.752 245 E HN 0.619 nan 8.360 nan 0.000 0.447 246 T N -0.258 114.174 114.554 -0.204 0.000 2.962 246 T HA -0.140 4.213 4.350 0.004 0.000 0.270 246 T C 1.887 176.615 174.700 0.047 0.000 1.088 246 T CA 0.871 62.930 62.100 -0.067 0.000 1.127 246 T CB -0.191 68.448 68.868 -0.382 0.000 0.883 246 T HN 0.117 nan 8.240 nan 0.000 0.493 247 L N 1.088 122.238 121.223 -0.121 0.000 2.027 247 L HA 0.096 4.438 4.340 0.004 0.000 0.206 247 L C 2.542 179.428 176.870 0.026 0.000 1.074 247 L CA 1.283 56.110 54.840 -0.022 0.000 0.745 247 L CB -1.075 40.990 42.059 0.009 0.000 0.898 247 L HN 0.361 nan 8.230 nan 0.000 0.433 248 C N -0.381 118.923 119.300 0.007 0.000 2.425 248 C HA -0.158 4.304 4.460 0.004 0.000 0.277 248 C C 2.732 177.705 174.990 -0.028 0.000 1.280 248 C CA 1.238 60.257 59.018 0.001 0.000 1.744 248 C CB -0.906 26.834 27.740 0.001 0.000 1.989 248 C HN 0.607 nan 8.230 nan 0.000 0.491 249 M N 1.089 120.674 119.600 -0.026 0.000 2.117 249 M HA -0.130 4.353 4.480 0.004 0.000 0.262 249 M C 2.556 178.659 176.300 -0.328 0.000 1.065 249 M CA 2.059 57.284 55.300 -0.125 0.000 1.114 249 M CB -0.558 32.032 32.600 -0.017 0.000 1.361 249 M HN 0.433 nan 8.290 nan 0.000 0.408 250 A N 0.396 123.060 122.820 -0.260 0.000 1.902 250 A HA -0.179 4.143 4.320 0.004 0.000 0.217 250 A C 1.926 179.432 177.584 -0.129 0.000 1.181 250 A CA 1.775 53.647 52.037 -0.276 0.000 0.623 250 A CB -0.693 18.370 19.000 0.106 0.000 0.818 250 A HN 0.543 nan 8.150 nan 0.000 0.443 251 E N -0.417 119.752 120.200 -0.051 0.000 2.077 251 E HA -0.215 4.137 4.350 0.004 0.000 0.193 251 E C 2.070 178.643 176.600 -0.045 0.000 0.989 251 E CA 1.335 57.724 56.400 -0.018 0.000 0.800 251 E CB -0.170 29.535 29.700 0.009 0.000 0.746 251 E HN 0.667 nan 8.360 nan 0.000 0.452 252 K N 0.577 120.933 120.400 -0.074 0.000 2.103 252 K HA -0.176 4.146 4.320 0.004 0.000 0.207 252 K C 2.166 178.715 176.600 -0.085 0.000 1.048 252 K CA 1.912 58.155 56.287 -0.073 0.000 0.930 252 K CB -0.008 32.442 32.500 -0.083 0.000 0.716 252 K HN 0.238 nan 8.250 nan 0.000 0.444 253 T N -1.951 112.524 114.554 -0.131 0.000 3.021 253 T HA 0.030 4.382 4.350 0.004 0.000 0.245 253 T C 1.678 176.335 174.700 -0.071 0.000 1.028 253 T CA 0.012 62.041 62.100 -0.119 0.000 1.139 253 T CB 0.042 68.794 68.868 -0.194 0.000 0.884 253 T HN 0.004 nan 8.240 nan 0.000 0.457 254 L N 1.906 123.092 121.223 -0.061 0.000 2.307 254 L HA 0.377 4.720 4.340 0.004 0.000 0.211 254 L C 1.171 178.053 176.870 0.019 0.000 1.099 254 L CA 0.611 55.448 54.840 -0.005 0.000 0.816 254 L CB 0.314 42.387 42.059 0.023 0.000 0.952 254 L HN 0.511 nan 8.230 nan 0.000 0.455 255 V N -4.790 115.133 119.914 0.014 0.000 2.703 255 V HA 0.574 4.697 4.120 0.004 0.000 0.290 255 V C 1.229 177.334 176.094 0.017 0.000 1.035 255 V CA -0.275 62.044 62.300 0.033 0.000 1.185 255 V CB -0.268 31.592 31.823 0.062 0.000 1.178 255 V HN 0.032 nan 8.190 nan 0.000 0.562 256 A N 1.365 124.185 122.820 0.001 0.000 2.009 256 A HA -0.271 4.051 4.320 0.004 0.000 0.222 256 A C 2.073 179.657 177.584 -0.001 0.000 1.175 256 A CA 2.590 54.622 52.037 -0.007 0.000 0.651 256 A CB -0.379 18.614 19.000 -0.012 0.000 0.815 256 A HN 0.781 nan 8.150 nan 0.000 0.459 257 K N -0.347 120.058 120.400 0.008 0.000 2.211 257 K HA -0.041 4.282 4.320 0.004 0.000 0.204 257 K C 1.361 177.961 176.600 -0.000 0.000 1.047 257 K CA 1.141 57.431 56.287 0.006 0.000 0.935 257 K CB -0.277 32.232 32.500 0.015 0.000 0.728 257 K HN 0.562 nan 8.250 nan 0.000 0.452 258 L N 0.897 122.125 121.223 0.008 0.000 2.599 258 L HA -0.013 4.329 4.340 0.004 0.000 0.230 258 L C 1.565 178.434 176.870 -0.001 0.000 1.141 258 L CA 0.097 54.939 54.840 0.003 0.000 0.877 258 L CB 0.244 42.319 42.059 0.027 0.000 1.009 258 L HN 0.102 nan 8.230 nan 0.000 0.447 259 V N -4.444 115.468 119.914 -0.004 0.000 3.578 259 V HA 0.562 4.684 4.120 0.004 0.000 0.290 259 V C 0.676 176.765 176.094 -0.008 0.000 1.376 259 V CA 0.111 62.407 62.300 -0.007 0.000 1.083 259 V CB -0.101 31.715 31.823 -0.012 0.000 0.911 259 V HN 0.152 nan 8.190 nan 0.000 0.433 260 A N -0.442 122.373 122.820 -0.009 0.000 2.475 260 A HA 0.740 5.062 4.320 0.004 0.000 0.281 260 A C 0.982 178.559 177.584 -0.011 0.000 1.263 260 A CA -0.008 52.023 52.037 -0.009 0.000 0.776 260 A CB 0.149 19.144 19.000 -0.008 0.000 1.347 260 A HN 1.588 nan 8.150 nan 0.000 0.443 261 N N -1.601 117.093 118.700 -0.010 0.000 2.708 261 N HA 0.232 4.974 4.740 0.004 0.000 0.249 261 N C 2.150 177.652 175.510 -0.013 0.000 1.097 261 N CA 2.043 55.087 53.050 -0.011 0.000 0.710 261 N CB -1.824 36.655 38.487 -0.013 0.000 1.032 261 N HN 2.780 nan 8.380 nan 0.000 0.551 262 G N -1.542 107.252 108.800 -0.011 0.000 2.245 262 G HA2 -0.298 3.664 3.960 0.004 0.000 0.264 262 G HA3 -0.298 3.664 3.960 0.004 0.000 0.264 262 G C 1.121 176.012 174.900 -0.015 0.000 0.985 262 G CA 1.065 46.158 45.100 -0.011 0.000 0.625 262 G HN 1.372 nan 8.290 nan 0.000 0.536 263 I N 1.695 122.253 120.570 -0.020 0.000 2.454 263 I HA -0.193 3.979 4.170 0.004 0.000 0.254 263 I C 2.909 179.015 176.117 -0.018 0.000 1.156 263 I CA 1.845 63.129 61.300 -0.027 0.000 1.433 263 I CB -0.261 37.716 38.000 -0.039 0.000 1.082 263 I HN 0.543 nan 8.210 nan 0.000 0.432 264 Q N 0.760 120.554 119.800 -0.011 0.000 2.436 264 Q HA -0.158 4.184 4.340 0.004 0.000 0.209 264 Q C 0.834 176.832 176.000 -0.002 0.000 0.965 264 Q CA 1.382 57.183 55.803 -0.004 0.000 0.910 264 Q CB -0.507 28.229 28.738 -0.003 0.000 0.980 264 Q HN 0.438 nan 8.270 nan 0.000 0.491 265 N N 0.365 119.061 118.700 -0.006 0.000 2.336 265 N HA 0.102 4.845 4.740 0.004 0.000 0.189 265 N C -0.489 175.017 175.510 -0.007 0.000 1.113 265 N CA 0.130 53.177 53.050 -0.004 0.000 0.858 265 N CB 0.484 38.968 38.487 -0.004 0.000 0.970 265 N HN 0.201 nan 8.380 nan 0.000 0.471 266 K N 0.893 121.286 120.400 -0.012 0.000 2.154 266 K HA 0.158 4.480 4.320 0.004 0.000 0.264 266 K C -0.018 176.569 176.600 -0.022 0.000 1.008 266 K CA -0.408 55.868 56.287 -0.018 0.000 0.937 266 K CB 1.037 33.522 32.500 -0.025 0.000 1.002 266 K HN 0.153 nan 8.250 nan 0.000 0.469 267 E N 0.625 120.804 120.200 -0.034 0.000 2.481 267 E HA -0.131 4.221 4.350 0.004 0.000 0.263 267 E C 0.922 177.482 176.600 -0.066 0.000 0.992 267 E CA -0.105 56.266 56.400 -0.049 0.000 0.938 267 E CB 0.718 30.374 29.700 -0.072 0.000 0.933 267 E HN 0.698 nan 8.360 nan 0.000 0.453 268 A N 4.039 126.836 122.820 -0.039 0.000 1.917 268 A HA -0.286 4.036 4.320 0.004 0.000 0.219 268 A C 1.834 179.359 177.584 -0.098 0.000 1.182 268 A CA 1.901 53.930 52.037 -0.014 0.000 0.633 268 A CB -0.399 18.633 19.000 0.053 0.000 0.819 268 A HN 0.677 nan 8.150 nan 0.000 0.448 269 E N -0.488 119.577 120.200 -0.224 0.000 2.118 269 E HA -0.129 4.224 4.350 0.004 0.000 0.195 269 E C 1.919 178.122 176.600 -0.661 0.000 0.992 269 E CA 1.332 57.421 56.400 -0.518 0.000 0.804 269 E CB -0.403 28.839 29.700 -0.764 0.000 0.741 269 E HN 0.379 nan 8.360 nan 0.000 0.458 270 V N 0.333 119.979 119.914 -0.446 0.000 2.453 270 V HA -0.210 3.913 4.120 0.004 0.000 0.247 270 V C 2.106 178.197 176.094 -0.005 0.000 1.048 270 V CA 1.722 63.886 62.300 -0.226 0.000 1.049 270 V CB -0.317 31.439 31.823 -0.111 0.000 0.672 270 V HN 0.136 nan 8.190 nan 0.000 0.457 271 R N -0.271 120.221 120.500 -0.013 0.000 2.075 271 R HA -0.016 4.326 4.340 0.004 0.000 0.232 271 R C 2.220 178.588 176.300 0.114 0.000 1.126 271 R CA 1.498 57.637 56.100 0.064 0.000 0.963 271 R CB -0.353 29.972 30.300 0.040 0.000 0.858 271 R HN 0.421 nan 8.270 nan 0.000 0.435 272 I N -0.337 120.274 120.570 0.068 0.000 2.226 272 I HA -0.273 3.900 4.170 0.004 0.000 0.245 272 I C 1.984 178.182 176.117 0.136 0.000 1.100 272 I CA 1.073 62.430 61.300 0.096 0.000 1.374 272 I CB -0.207 37.835 38.000 0.069 0.000 1.057 272 I HN 0.103 nan 8.210 nan 0.000 0.413 273 F N 1.166 121.102 119.950 -0.025 0.000 2.134 273 F HA -0.287 4.243 4.527 0.004 0.000 0.299 273 F C 2.608 178.468 175.800 0.100 0.000 1.097 273 F CA 2.110 60.147 58.000 0.062 0.000 1.264 273 F CB -0.499 38.546 39.000 0.074 0.000 1.001 273 F HN 0.106 nan 8.300 nan 0.000 0.479 274 H N -0.862 118.265 119.070 0.096 0.000 2.321 274 H HA -0.182 4.377 4.556 0.004 0.000 0.300 274 H C 2.344 177.658 175.328 -0.023 0.000 1.087 274 H CA 2.417 58.482 56.048 0.029 0.000 1.319 274 H CB -0.771 29.031 29.762 0.067 0.000 1.379 274 H HN 0.336 nan 8.280 nan 0.000 0.501 275 C N -0.577 118.722 119.300 -0.002 0.000 2.425 275 C HA -0.148 4.315 4.460 0.004 0.000 0.277 275 C C 3.157 178.079 174.990 -0.113 0.000 1.280 275 C CA 0.833 59.821 59.018 -0.049 0.000 1.744 275 C CB -1.199 26.568 27.740 0.045 0.000 1.989 275 C HN 0.758 nan 8.230 nan 0.000 0.491 276 C N 0.023 119.252 119.300 -0.119 0.000 2.429 276 C HA -0.152 4.311 4.460 0.004 0.000 0.277 276 C C 2.802 177.668 174.990 -0.207 0.000 1.262 276 C CA 0.956 59.891 59.018 -0.138 0.000 1.733 276 C CB -1.433 26.225 27.740 -0.137 0.000 2.010 276 C HN 0.636 nan 8.230 nan 0.000 0.483 277 Q N -0.644 118.959 119.800 -0.328 0.000 2.084 277 Q HA -0.209 4.133 4.340 0.004 0.000 0.202 277 Q C 2.401 178.247 176.000 -0.257 0.000 0.978 277 Q CA 1.865 57.495 55.803 -0.288 0.000 0.844 277 Q CB -0.387 28.168 28.738 -0.305 0.000 0.898 277 Q HN 0.726 nan 8.270 nan 0.000 0.426 278 C N 0.230 119.351 119.300 -0.298 0.000 2.425 278 C HA -0.120 4.342 4.460 0.004 0.000 0.277 278 C C 2.832 177.727 174.990 -0.159 0.000 1.280 278 C CA 1.203 60.082 59.018 -0.231 0.000 1.744 278 C CB -1.056 26.570 27.740 -0.190 0.000 1.989 278 C HN 0.575 nan 8.230 nan 0.000 0.491 279 T N 0.554 115.021 114.554 -0.144 0.000 2.708 279 T HA -0.138 4.214 4.350 0.004 0.000 0.266 279 T C 2.037 176.650 174.700 -0.146 0.000 1.037 279 T CA 1.927 63.944 62.100 -0.138 0.000 1.146 279 T CB -0.318 68.471 68.868 -0.132 0.000 0.865 279 T HN 0.538 nan 8.240 nan 0.000 0.435 280 S N 0.832 116.451 115.700 -0.135 0.000 2.368 280 S HA -0.084 4.388 4.470 0.004 0.000 0.225 280 S C 2.323 176.814 174.600 -0.180 0.000 1.030 280 S CA 0.754 58.873 58.200 -0.136 0.000 0.999 280 S CB -0.516 62.675 63.200 -0.015 0.000 0.844 280 S HN 0.257 nan 8.310 nan 0.000 0.459 281 V N 2.204 121.995 119.914 -0.206 0.000 2.332 281 V HA -0.160 3.963 4.120 0.004 0.000 0.248 281 V C 2.520 178.509 176.094 -0.174 0.000 1.055 281 V CA 1.585 63.731 62.300 -0.257 0.000 1.038 281 V CB -0.549 30.990 31.823 -0.473 0.000 0.651 281 V HN 0.428 nan 8.190 nan 0.000 0.450 282 E N -0.025 120.098 120.200 -0.128 0.000 2.072 282 E HA -0.161 4.191 4.350 0.004 0.000 0.191 282 E C 2.314 178.875 176.600 -0.064 0.000 0.985 282 E CA 1.824 58.189 56.400 -0.058 0.000 0.801 282 E CB -0.544 29.166 29.700 0.017 0.000 0.750 282 E HN 0.602 nan 8.360 nan 0.000 0.452 283 T N 1.313 115.804 114.554 -0.105 0.000 2.821 283 T HA -0.075 4.278 4.350 0.004 0.000 0.267 283 T C 2.193 176.830 174.700 -0.105 0.000 1.046 283 T CA 0.929 62.972 62.100 -0.095 0.000 1.139 283 T CB -0.198 68.569 68.868 -0.170 0.000 0.871 283 T HN -0.042 nan 8.240 nan 0.000 0.454 284 V N 1.751 121.558 119.914 -0.178 0.000 2.407 284 V HA -0.190 3.933 4.120 0.004 0.000 0.248 284 V C 2.778 178.806 176.094 -0.110 0.000 1.055 284 V CA 1.967 64.154 62.300 -0.188 0.000 1.049 284 V CB -1.098 30.591 31.823 -0.223 0.000 0.662 284 V HN 0.536 nan 8.190 nan 0.000 0.455 285 T N -0.368 114.131 114.554 -0.092 0.000 2.746 285 T HA -0.201 4.152 4.350 0.004 0.000 0.267 285 T C 1.783 176.437 174.700 -0.076 0.000 1.039 285 T CA 1.696 63.754 62.100 -0.070 0.000 1.142 285 T CB -0.222 68.612 68.868 -0.057 0.000 0.866 285 T HN 0.613 nan 8.240 nan 0.000 0.444 286 E N 0.739 120.896 120.200 -0.072 0.000 2.072 286 E HA -0.013 4.340 4.350 0.004 0.000 0.191 286 E C 2.227 178.720 176.600 -0.179 0.000 0.985 286 E CA 0.722 57.028 56.400 -0.157 0.000 0.801 286 E CB -0.277 29.356 29.700 -0.112 0.000 0.750 286 E HN 0.395 nan 8.360 nan 0.000 0.452 287 L N 0.767 122.006 121.223 0.026 0.000 2.131 287 L HA -0.163 4.180 4.340 0.004 0.000 0.210 287 L C 2.487 179.365 176.870 0.013 0.000 1.092 287 L CA 1.077 55.992 54.840 0.125 0.000 0.759 287 L CB -0.359 41.747 42.059 0.079 0.000 0.903 287 L HN 0.158 nan 8.230 nan 0.000 0.435 288 T N -1.172 113.347 114.554 -0.059 0.000 2.821 288 T HA -0.130 4.222 4.350 0.004 0.000 0.267 288 T C 1.764 176.395 174.700 -0.115 0.000 1.046 288 T CA 0.996 63.043 62.100 -0.089 0.000 1.139 288 T CB -0.053 68.783 68.868 -0.054 0.000 0.871 288 T HN 0.273 nan 8.240 nan 0.000 0.454 289 E N 0.673 120.808 120.200 -0.108 0.000 2.107 289 E HA -0.016 4.336 4.350 0.004 0.000 0.191 289 E C 1.864 178.388 176.600 -0.128 0.000 0.982 289 E CA 0.617 56.947 56.400 -0.117 0.000 0.809 289 E CB -0.464 29.159 29.700 -0.129 0.000 0.756 289 E HN 0.512 nan 8.360 nan 0.000 0.459 290 F N 1.921 121.690 119.950 -0.302 0.000 2.102 290 F HA -0.153 4.376 4.527 0.004 0.000 0.298 290 F C 2.230 177.894 175.800 -0.226 0.000 1.105 290 F CA 1.491 59.333 58.000 -0.264 0.000 1.239 290 F CB -0.454 38.395 39.000 -0.252 0.000 0.991 290 F HN -0.023 nan 8.300 nan 0.000 0.474 291 A N 0.583 123.152 122.820 -0.419 0.000 1.908 291 A HA -0.226 4.097 4.320 0.004 0.000 0.218 291 A C 2.236 179.340 177.584 -0.801 0.000 1.181 291 A CA 1.896 53.410 52.037 -0.871 0.000 0.627 291 A CB -0.764 17.535 19.000 -1.168 0.000 0.818 291 A HN 0.485 nan 8.150 nan 0.000 0.445 292 K N -0.405 119.743 120.400 -0.420 0.000 2.360 292 K HA -0.008 4.315 4.320 0.004 0.000 0.201 292 K C 1.719 178.251 176.600 -0.113 0.000 1.046 292 K CA 0.897 57.113 56.287 -0.118 0.000 0.945 292 K CB -0.206 32.269 32.500 -0.041 0.000 0.750 292 K HN 0.463 nan 8.250 nan 0.000 0.464 293 A N 0.914 123.600 122.820 -0.223 0.000 2.275 293 A HA 0.153 4.476 4.320 0.004 0.000 0.212 293 A C 0.785 178.240 177.584 -0.216 0.000 1.201 293 A CA -0.202 51.727 52.037 -0.179 0.000 0.843 293 A CB 0.019 18.925 19.000 -0.158 0.000 0.873 293 A HN 0.084 nan 8.150 nan 0.000 0.492 294 I N 1.787 122.174 120.570 -0.305 0.000 2.396 294 I HA 0.154 4.327 4.170 0.004 0.000 0.289 294 I C -2.320 173.766 176.117 -0.053 0.000 1.056 294 I CA -2.034 59.126 61.300 -0.234 0.000 1.365 294 I CB 1.084 38.906 38.000 -0.296 0.000 1.407 294 I HN 0.011 nan 8.210 nan 0.000 0.509 295 P HA -0.047 nan 4.420 nan 0.000 0.258 295 P C 0.849 178.167 177.300 0.031 0.000 1.172 295 P CA 0.964 64.067 63.100 0.005 0.000 0.762 295 P CB 0.399 32.102 31.700 0.005 0.000 0.764 296 G N 2.924 111.743 108.800 0.033 0.000 2.284 296 G HA2 -0.381 3.582 3.960 0.004 0.000 0.230 296 G HA3 -0.381 3.582 3.960 0.004 0.000 0.230 296 G C 0.906 175.832 174.900 0.044 0.000 1.021 296 G CA 0.175 45.289 45.100 0.023 0.000 0.619 296 G HN 0.488 nan 8.290 nan 0.000 0.510 297 F N 2.414 122.334 119.950 -0.049 0.000 2.095 297 F HA 0.190 4.719 4.527 0.003 0.000 0.298 297 F C 2.743 178.522 175.800 -0.036 0.000 1.104 297 F CA 2.759 60.733 58.000 -0.044 0.000 1.232 297 F CB -0.335 38.624 39.000 -0.068 0.000 0.987 297 F HN 0.374 nan 8.300 nan 0.000 0.475 298 A N -0.234 122.684 122.820 0.163 0.000 2.121 298 A HA -0.179 4.144 4.320 0.004 0.000 0.218 298 A C 1.776 179.340 177.584 -0.033 0.000 1.154 298 A CA 1.727 53.807 52.037 0.072 0.000 0.679 298 A CB -1.093 17.956 19.000 0.082 0.000 0.795 298 A HN 0.658 nan 8.150 nan 0.000 0.458 299 N N -0.705 117.962 118.700 -0.056 0.000 2.463 299 N HA 0.171 4.913 4.740 0.004 0.000 0.181 299 N C -0.011 175.439 175.510 -0.100 0.000 1.078 299 N CA -0.305 52.702 53.050 -0.071 0.000 0.902 299 N CB -0.003 38.442 38.487 -0.071 0.000 0.970 299 N HN 0.412 nan 8.380 nan 0.000 0.451 300 L N 0.989 122.115 121.223 -0.162 0.000 2.464 300 L HA 0.064 4.406 4.340 0.004 0.000 0.264 300 L C 0.480 177.269 176.870 -0.136 0.000 1.199 300 L CA -0.396 54.343 54.840 -0.167 0.000 0.818 300 L CB 0.263 42.133 42.059 -0.314 0.000 1.102 300 L HN 0.102 nan 8.230 nan 0.000 0.473 301 D N 0.452 120.801 120.400 -0.086 0.000 2.443 301 D HA -0.024 4.618 4.640 0.004 0.000 0.239 301 D C 0.837 177.085 176.300 -0.087 0.000 1.136 301 D CA -0.264 53.699 54.000 -0.062 0.000 0.879 301 D CB 0.922 41.702 40.800 -0.034 0.000 1.195 301 D HN 0.363 nan 8.370 nan 0.000 0.443 302 L N 4.011 125.198 121.223 -0.059 0.000 2.081 302 L HA -0.214 4.128 4.340 0.004 0.000 0.212 302 L C 1.629 178.476 176.870 -0.039 0.000 1.080 302 L CA 1.774 56.586 54.840 -0.048 0.000 0.754 302 L CB -0.720 41.327 42.059 -0.020 0.000 0.893 302 L HN 0.533 nan 8.230 nan 0.000 0.433 303 N N -0.323 118.360 118.700 -0.029 0.000 2.120 303 N HA -0.182 4.561 4.740 0.004 0.000 0.188 303 N C 1.419 176.918 175.510 -0.018 0.000 1.024 303 N CA 1.664 54.707 53.050 -0.013 0.000 0.852 303 N CB -0.342 38.142 38.487 -0.006 0.000 1.003 303 N HN 0.440 nan 8.380 nan 0.000 0.424 304 D N 1.164 121.534 120.400 -0.050 0.000 2.144 304 D HA -0.080 4.563 4.640 0.004 0.000 0.200 304 D C 2.006 178.240 176.300 -0.110 0.000 0.978 304 D CA 0.732 54.692 54.000 -0.066 0.000 0.833 304 D CB -0.139 40.606 40.800 -0.092 0.000 0.961 304 D HN 0.372 nan 8.370 nan 0.000 0.470 305 Q N 0.073 119.757 119.800 -0.193 0.000 2.084 305 Q HA -0.090 4.252 4.340 0.004 0.000 0.202 305 Q C 2.337 178.385 176.000 0.080 0.000 0.978 305 Q CA 0.841 56.499 55.803 -0.242 0.000 0.844 305 Q CB 0.036 28.632 28.738 -0.236 0.000 0.898 305 Q HN 0.154 nan 8.270 nan 0.000 0.426 306 V N 0.550 120.491 119.914 0.045 0.000 2.295 306 V HA -0.267 3.856 4.120 0.004 0.000 0.246 306 V C 2.197 178.332 176.094 0.069 0.000 1.049 306 V CA 2.197 64.532 62.300 0.060 0.000 1.024 306 V CB -0.783 31.057 31.823 0.029 0.000 0.648 306 V HN 0.441 nan 8.190 nan 0.000 0.447 307 T N 0.369 114.971 114.554 0.079 0.000 2.746 307 T HA -0.127 4.225 4.350 0.004 0.000 0.267 307 T C 1.884 176.707 174.700 0.205 0.000 1.039 307 T CA 1.507 63.696 62.100 0.149 0.000 1.142 307 T CB -0.288 68.668 68.868 0.147 0.000 0.866 307 T HN 0.288 nan 8.240 nan 0.000 0.444 308 L N 0.260 121.585 121.223 0.170 0.000 2.046 308 L HA -0.052 4.291 4.340 0.004 0.000 0.208 308 L C 2.486 179.471 176.870 0.192 0.000 1.077 308 L CA 1.172 56.137 54.840 0.208 0.000 0.747 308 L CB -0.558 41.666 42.059 0.275 0.000 0.896 308 L HN 0.261 nan 8.230 nan 0.000 0.432 309 L N -0.298 121.031 121.223 0.178 0.000 2.072 309 L HA -0.209 4.133 4.340 0.004 0.000 0.205 309 L C 2.726 179.588 176.870 -0.013 0.000 1.079 309 L CA 1.141 56.026 54.840 0.074 0.000 0.752 309 L CB -0.468 41.633 42.059 0.071 0.000 0.906 309 L HN 0.249 nan 8.230 nan 0.000 0.436 310 K N -0.100 120.279 120.400 -0.034 0.000 2.044 310 K HA -0.247 4.076 4.320 0.004 0.000 0.210 310 K C 2.036 178.478 176.600 -0.264 0.000 1.049 310 K CA 2.034 58.207 56.287 -0.188 0.000 0.927 310 K CB -0.199 32.140 32.500 -0.268 0.000 0.713 310 K HN 0.199 nan 8.250 nan 0.000 0.443 311 Y N -0.965 119.335 120.300 0.001 0.000 2.490 311 Y HA 0.142 4.695 4.550 0.004 0.000 0.285 311 Y C 2.233 178.130 175.900 -0.005 0.000 1.117 311 Y CA 0.840 58.944 58.100 0.007 0.000 1.262 311 Y CB 0.267 38.737 38.460 0.016 0.000 1.043 311 Y HN 0.219 nan 8.280 nan 0.000 0.553 312 G N -0.599 108.263 108.800 0.104 0.000 2.656 312 G HA2 -0.067 3.895 3.960 0.004 0.000 0.211 312 G HA3 -0.067 3.895 3.960 0.004 0.000 0.211 312 G C 1.663 176.519 174.900 -0.073 0.000 1.137 312 G CA 0.775 45.892 45.100 0.030 0.000 0.802 312 G HN 0.285 nan 8.290 nan 0.000 0.527 313 V N -1.655 118.175 119.914 -0.140 0.000 2.332 313 V HA -0.221 3.902 4.120 0.004 0.000 0.248 313 V C 2.307 178.103 176.094 -0.497 0.000 1.055 313 V CA 1.428 63.544 62.300 -0.305 0.000 1.038 313 V CB -1.070 30.515 31.823 -0.398 0.000 0.651 313 V HN 0.292 nan 8.190 nan 0.000 0.450 314 Y N 1.276 121.371 120.300 -0.342 0.000 2.395 314 Y HA 0.058 4.610 4.550 0.004 0.000 0.293 314 Y C 2.681 178.200 175.900 -0.635 0.000 1.123 314 Y CA 1.476 59.210 58.100 -0.610 0.000 1.227 314 Y CB -0.280 37.863 38.460 -0.529 0.000 1.012 314 Y HN 0.344 nan 8.280 nan 0.000 0.552 315 E N -0.311 119.773 120.200 -0.193 0.000 2.072 315 E HA -0.188 4.164 4.350 0.004 0.000 0.191 315 E C 2.377 178.858 176.600 -0.199 0.000 0.985 315 E CA 0.960 57.278 56.400 -0.137 0.000 0.801 315 E CB -0.205 29.455 29.700 -0.067 0.000 0.750 315 E HN 0.440 nan 8.360 nan 0.000 0.452 316 A N 1.130 123.822 122.820 -0.214 0.000 1.898 316 A HA -0.137 4.185 4.320 0.004 0.000 0.216 316 A C 2.153 179.574 177.584 -0.272 0.000 1.181 316 A CA 0.879 52.800 52.037 -0.192 0.000 0.620 316 A CB -0.495 18.413 19.000 -0.153 0.000 0.819 316 A HN 0.120 nan 8.150 nan 0.000 0.442 317 I N -1.345 118.978 120.570 -0.412 0.000 2.179 317 I HA -0.246 3.926 4.170 0.004 0.000 0.242 317 I C 2.116 178.052 176.117 -0.302 0.000 1.088 317 I CA 1.316 62.350 61.300 -0.443 0.000 1.357 317 I CB -0.360 37.248 38.000 -0.653 0.000 1.051 317 I HN 0.286 nan 8.210 nan 0.000 0.409 318 F N 0.863 120.666 119.950 -0.245 0.000 2.234 318 F HA -0.084 4.445 4.527 0.004 0.000 0.299 318 F C 2.562 178.140 175.800 -0.371 0.000 1.087 318 F CA 0.764 58.571 58.000 -0.323 0.000 1.340 318 F CB -1.404 37.348 39.000 -0.414 0.000 1.031 318 F HN 0.004 nan 8.300 nan 0.000 0.500 319 A N -0.005 122.687 122.820 -0.214 0.000 1.873 319 A HA -0.172 4.151 4.320 0.004 0.000 0.215 319 A C 2.244 179.710 177.584 -0.198 0.000 1.186 319 A CA 1.557 53.410 52.037 -0.308 0.000 0.616 319 A CB -0.733 18.205 19.000 -0.104 0.000 0.823 319 A HN 0.316 nan 8.150 nan 0.000 0.442 320 M N -0.508 119.007 119.600 -0.142 0.000 2.394 320 M HA 0.031 4.514 4.480 0.004 0.000 0.264 320 M C 1.842 178.090 176.300 -0.086 0.000 1.073 320 M CA 0.688 55.914 55.300 -0.123 0.000 1.111 320 M CB -0.401 32.041 32.600 -0.264 0.000 1.401 320 M HN 0.344 nan 8.290 nan 0.000 0.448 321 L N -0.378 120.799 121.223 -0.077 0.000 2.083 321 L HA -0.200 4.142 4.340 0.004 0.000 0.209 321 L C 2.525 179.383 176.870 -0.019 0.000 1.083 321 L CA 1.022 55.825 54.840 -0.061 0.000 0.752 321 L CB -0.620 41.405 42.059 -0.057 0.000 0.899 321 L HN 0.291 nan 8.230 nan 0.000 0.433 322 S N -0.491 115.232 115.700 0.037 0.000 2.387 322 S HA -0.209 4.264 4.470 0.004 0.000 0.230 322 S C 2.120 176.798 174.600 0.130 0.000 1.035 322 S CA 1.657 59.934 58.200 0.128 0.000 1.014 322 S CB -0.258 63.099 63.200 0.262 0.000 0.836 322 S HN 0.412 nan 8.310 nan 0.000 0.466 323 S N 0.978 116.741 115.700 0.106 0.000 2.399 323 S HA -0.071 4.402 4.470 0.004 0.000 0.231 323 S C 1.746 176.397 174.600 0.085 0.000 1.022 323 S CA 1.317 59.577 58.200 0.100 0.000 0.983 323 S CB -0.285 62.963 63.200 0.080 0.000 0.803 323 S HN 0.622 nan 8.310 nan 0.000 0.480 324 V N -1.797 118.152 119.914 0.060 0.000 3.376 324 V HA 0.461 4.583 4.120 0.004 0.000 0.313 324 V C 0.006 176.170 176.094 0.117 0.000 1.393 324 V CA -0.201 62.144 62.300 0.075 0.000 1.125 324 V CB -0.777 31.061 31.823 0.026 0.000 1.037 324 V HN 0.245 nan 8.190 nan 0.000 0.440 325 M N 2.726 122.402 119.600 0.128 0.000 2.664 325 M HA 0.614 5.096 4.480 0.004 0.000 0.314 325 M C -0.498 175.951 176.300 0.248 0.000 1.200 325 M CA -0.423 54.997 55.300 0.200 0.000 0.916 325 M CB 2.226 34.908 32.600 0.137 0.000 1.717 325 M HN 0.507 nan 8.290 nan 0.000 0.470 326 N N 0.000 118.895 118.700 0.325 0.000 2.831 326 N HA 0.336 5.078 4.740 0.004 0.000 0.276 326 N C -0.346 175.314 175.510 0.249 0.000 1.416 326 N CA -1.082 52.118 53.050 0.250 0.000 0.799 326 N CB 0.489 39.109 38.487 0.221 0.000 1.554 326 N HN 0.616 nan 8.380 nan 0.000 0.541 327 K N -1.456 119.037 120.400 0.154 0.000 2.360 327 K HA -0.066 4.256 4.320 0.004 0.000 0.201 327 K C -0.425 176.179 176.600 0.007 0.000 1.046 327 K CA 1.450 57.788 56.287 0.084 0.000 0.945 327 K CB -0.189 32.340 32.500 0.048 0.000 0.750 327 K HN 0.440 nan 8.250 nan 0.000 0.464 328 D N 0.422 120.878 120.400 0.094 0.000 2.379 328 D HA 0.158 4.801 4.640 0.004 0.000 0.208 328 D C 0.777 177.128 176.300 0.085 0.000 1.065 328 D CA 0.763 54.813 54.000 0.083 0.000 0.848 328 D CB 1.208 42.109 40.800 0.168 0.000 0.949 328 D HN 0.461 nan 8.370 nan 0.000 0.509 329 G N 0.698 109.566 108.800 0.114 0.000 2.333 329 G HA2 0.392 4.355 3.960 0.004 0.000 0.288 329 G HA3 0.392 4.355 3.960 0.004 0.000 0.288 329 G C -1.621 173.246 174.900 -0.055 0.000 1.286 329 G CA -0.458 44.538 45.100 -0.173 0.000 0.865 329 G HN 0.073 nan 8.290 nan 0.000 0.506 330 M N -0.702 118.605 119.600 -0.488 0.000 2.531 330 M HA 0.791 5.273 4.480 0.004 0.000 0.286 330 M C -1.239 174.910 176.300 -0.251 0.000 1.232 330 M CA -0.967 54.216 55.300 -0.195 0.000 0.877 330 M CB 2.078 34.632 32.600 -0.077 0.000 1.726 330 M HN 0.431 nan 8.290 nan 0.000 0.463 331 L N 2.997 124.252 121.223 0.053 0.000 2.397 331 L HA 0.692 5.035 4.340 0.004 0.000 0.271 331 L C -0.059 176.827 176.870 0.028 0.000 1.148 331 L CA -0.588 54.332 54.840 0.133 0.000 0.825 331 L CB 1.159 43.316 42.059 0.163 0.000 1.117 331 L HN 0.730 nan 8.230 nan 0.000 0.456 332 V N -0.068 119.875 119.914 0.048 0.000 3.182 332 V HA 0.843 4.965 4.120 0.004 0.000 0.308 332 V C 0.176 176.288 176.094 0.030 0.000 1.240 332 V CA -0.688 61.614 62.300 0.003 0.000 1.063 332 V CB 1.416 33.251 31.823 0.020 0.000 1.076 332 V HN 0.989 nan 8.190 nan 0.000 0.446 333 A N 0.111 122.932 122.820 0.002 0.000 2.519 333 A HA -0.185 4.137 4.320 0.004 0.000 0.297 333 A C 0.301 178.001 177.584 0.194 0.000 1.472 333 A CA 1.192 53.294 52.037 0.109 0.000 0.739 333 A CB -2.702 16.381 19.000 0.140 0.000 1.096 333 A HN 2.280 nan 8.150 nan 0.000 0.414 334 Y N -2.892 117.427 120.300 0.032 0.000 3.305 334 Y HA -0.134 4.418 4.550 0.004 0.000 0.212 334 Y C 1.920 177.849 175.900 0.048 0.000 1.248 334 Y CA 1.853 59.971 58.100 0.031 0.000 1.359 334 Y CB -1.611 36.861 38.460 0.020 0.000 1.407 334 Y HN 2.421 nan 8.280 nan 0.000 0.572 335 G N -0.996 107.864 108.800 0.100 0.000 2.184 335 G HA2 -0.421 3.541 3.960 0.004 0.000 0.264 335 G HA3 -0.421 3.541 3.960 0.004 0.000 0.264 335 G C 0.682 175.667 174.900 0.141 0.000 0.975 335 G CA 0.608 45.779 45.100 0.118 0.000 0.642 335 G HN 0.593 nan 8.290 nan 0.000 0.536 336 N N 0.279 119.071 118.700 0.154 0.000 2.353 336 N HA 0.429 5.172 4.740 0.004 0.000 0.185 336 N C 1.048 176.676 175.510 0.196 0.000 1.098 336 N CA 0.830 53.975 53.050 0.157 0.000 0.872 336 N CB 0.496 39.066 38.487 0.140 0.000 0.970 336 N HN 0.698 nan 8.380 nan 0.000 0.467 337 G N -0.492 108.430 108.800 0.203 0.000 2.642 337 G HA2 0.591 4.553 3.960 0.004 0.000 0.293 337 G HA3 0.591 4.553 3.960 0.004 0.000 0.293 337 G C -1.937 173.132 174.900 0.282 0.000 1.341 337 G CA -0.540 44.712 45.100 0.254 0.000 0.916 337 G HN 0.086 nan 8.290 nan 0.000 0.474 338 F N 1.450 121.470 119.950 0.118 0.000 2.671 338 F HA 0.597 5.127 4.527 0.004 0.000 0.332 338 F C -0.880 174.986 175.800 0.111 0.000 1.189 338 F CA -0.993 57.067 58.000 0.101 0.000 0.988 338 F CB 1.382 40.424 39.000 0.070 0.000 1.258 338 F HN 0.424 nan 8.300 nan 0.000 0.471 339 I N 6.372 126.796 120.570 -0.243 0.000 2.353 339 I HA 0.354 4.527 4.170 0.004 0.000 0.293 339 I C 0.098 176.091 176.117 -0.208 0.000 0.992 339 I CA -0.249 61.011 61.300 -0.067 0.000 1.268 339 I CB 1.340 39.389 38.000 0.081 0.000 1.387 339 I HN 0.760 nan 8.210 nan 0.000 0.478 340 T N 3.497 118.076 114.554 0.042 0.000 2.913 340 T HA 0.210 4.562 4.350 0.004 0.000 0.297 340 T C 1.130 175.843 174.700 0.022 0.000 1.029 340 T CA -0.413 61.719 62.100 0.053 0.000 1.104 340 T CB 1.329 70.309 68.868 0.188 0.000 0.964 340 T HN 0.805 nan 8.240 nan 0.000 0.532 341 R N 0.797 121.186 120.500 -0.185 0.000 2.081 341 R HA -0.116 4.226 4.340 0.004 0.000 0.235 341 R C 2.044 178.259 176.300 -0.141 0.000 1.131 341 R CA 1.416 57.268 56.100 -0.413 0.000 0.960 341 R CB -0.156 29.652 30.300 -0.819 0.000 0.856 341 R HN 0.734 nan 8.270 nan 0.000 0.436 342 E N -0.000 120.174 120.200 -0.043 0.000 2.106 342 E HA -0.195 4.157 4.350 0.004 0.000 0.192 342 E C 1.648 178.313 176.600 0.108 0.000 0.984 342 E CA 0.885 57.300 56.400 0.026 0.000 0.806 342 E CB -0.349 29.380 29.700 0.048 0.000 0.750 342 E HN 0.312 nan 8.360 nan 0.000 0.458 343 F N 1.459 121.420 119.950 0.018 0.000 2.134 343 F HA -0.132 4.397 4.527 0.004 0.000 0.299 343 F C 2.109 177.935 175.800 0.044 0.000 1.097 343 F CA 1.043 59.068 58.000 0.041 0.000 1.264 343 F CB -0.447 38.585 39.000 0.054 0.000 1.001 343 F HN -0.081 nan 8.300 nan 0.000 0.479 344 L N 0.117 121.284 121.223 -0.093 0.000 2.083 344 L HA -0.235 4.108 4.340 0.004 0.000 0.209 344 L C 2.372 179.180 176.870 -0.103 0.000 1.083 344 L CA 1.546 56.301 54.840 -0.142 0.000 0.752 344 L CB -0.647 41.450 42.059 0.063 0.000 0.899 344 L HN 0.069 nan 8.230 nan 0.000 0.433 345 K N -0.323 120.045 120.400 -0.053 0.000 2.217 345 K HA -0.093 4.230 4.320 0.004 0.000 0.202 345 K C 2.198 178.772 176.600 -0.043 0.000 1.051 345 K CA 1.423 57.692 56.287 -0.031 0.000 0.952 345 K CB -0.110 32.379 32.500 -0.019 0.000 0.736 345 K HN 0.354 nan 8.250 nan 0.000 0.453 346 S N 0.639 116.296 115.700 -0.070 0.000 2.522 346 S HA 0.038 4.510 4.470 0.004 0.000 0.227 346 S C 0.888 175.433 174.600 -0.091 0.000 0.986 346 S CA -0.125 58.044 58.200 -0.050 0.000 0.929 346 S CB -0.383 62.826 63.200 0.014 0.000 0.769 346 S HN 0.068 nan 8.310 nan 0.000 0.529 347 L N 2.271 123.397 121.223 -0.161 0.000 2.476 347 L HA 0.282 4.624 4.340 0.004 0.000 0.264 347 L C 1.068 177.929 176.870 -0.015 0.000 1.224 347 L CA -0.732 54.036 54.840 -0.121 0.000 0.821 347 L CB 0.290 42.271 42.059 -0.130 0.000 1.101 347 L HN 0.381 nan 8.230 nan 0.000 0.488 348 R N 0.985 121.506 120.500 0.035 0.000 2.582 348 R HA 0.301 4.644 4.340 0.004 0.000 0.271 348 R C -0.694 175.652 176.300 0.077 0.000 1.078 348 R CA -0.758 55.375 56.100 0.055 0.000 1.127 348 R CB 0.551 30.891 30.300 0.067 0.000 1.038 348 R HN 0.393 nan 8.270 nan 0.000 0.500 349 K N 1.649 122.054 120.400 0.008 0.000 2.319 349 K HA 0.067 4.389 4.320 0.004 0.000 0.265 349 K C -1.613 174.908 176.600 -0.132 0.000 1.000 349 K CA -1.292 54.958 56.287 -0.062 0.000 0.943 349 K CB 0.629 33.086 32.500 -0.070 0.000 0.950 349 K HN 0.570 nan 8.250 nan 0.000 0.485 350 P HA -0.011 nan 4.420 nan 0.000 0.255 350 P C 0.475 177.556 177.300 -0.364 0.000 1.248 350 P CA 0.542 63.421 63.100 -0.368 0.000 0.807 350 P CB 0.223 31.649 31.700 -0.458 0.000 1.150 351 F N 1.413 121.303 119.950 -0.099 0.000 2.202 351 F HA -0.157 4.373 4.527 0.004 0.000 0.301 351 F C 2.581 178.363 175.800 -0.031 0.000 1.082 351 F CA 1.424 59.385 58.000 -0.065 0.000 1.313 351 F CB -1.729 37.228 39.000 -0.071 0.000 1.024 351 F HN 0.125 nan 8.300 nan 0.000 0.495 352 C N -1.217 118.140 119.300 0.094 0.000 2.491 352 C HA 0.014 4.477 4.460 0.004 0.000 0.277 352 C C 1.579 176.586 174.990 0.027 0.000 1.455 352 C CA -0.069 58.974 59.018 0.042 0.000 1.758 352 C CB -1.173 26.571 27.740 0.007 0.000 1.745 352 C HN 0.315 nan 8.230 nan 0.000 0.558 353 D N 0.924 121.325 120.400 0.001 0.000 2.349 353 D HA 0.216 4.859 4.640 0.004 0.000 0.214 353 D C 1.821 178.127 176.300 0.010 0.000 1.063 353 D CA 0.325 54.318 54.000 -0.011 0.000 0.847 353 D CB 0.041 40.809 40.800 -0.055 0.000 0.933 353 D HN 0.564 nan 8.370 nan 0.000 0.513 354 I N 0.307 120.908 120.570 0.051 0.000 2.235 354 I HA -0.159 4.013 4.170 0.004 0.000 0.241 354 I C 2.173 178.332 176.117 0.070 0.000 1.085 354 I CA 0.753 62.111 61.300 0.096 0.000 1.378 354 I CB -0.033 38.081 38.000 0.190 0.000 1.076 354 I HN -0.079 nan 8.210 nan 0.000 0.415 355 M N -0.114 119.544 119.600 0.095 0.000 2.288 355 M HA -0.058 4.424 4.480 0.004 0.000 0.266 355 M C 2.115 178.519 176.300 0.174 0.000 1.072 355 M CA 1.198 56.552 55.300 0.090 0.000 1.132 355 M CB -1.060 31.659 32.600 0.198 0.000 1.386 355 M HN 0.130 nan 8.290 nan 0.000 0.432 356 E N 0.572 120.883 120.200 0.185 0.000 2.065 356 E HA -0.182 4.170 4.350 0.004 0.000 0.201 356 E C -0.478 176.202 176.600 0.133 0.000 1.016 356 E CA 1.709 58.222 56.400 0.188 0.000 0.818 356 E CB -1.837 27.918 29.700 0.093 0.000 0.749 356 E HN 0.306 nan 8.360 nan 0.000 0.453 357 P HA -0.124 nan 4.420 nan 0.000 0.218 357 P C 1.043 178.331 177.300 -0.020 0.000 1.148 357 P CA 1.561 64.664 63.100 0.005 0.000 0.822 357 P CB 0.075 31.745 31.700 -0.050 0.000 0.784 358 K N -1.716 118.608 120.400 -0.127 0.000 2.103 358 K HA -0.008 4.314 4.320 0.004 0.000 0.204 358 K C 1.715 178.276 176.600 -0.066 0.000 1.052 358 K CA 1.192 57.344 56.287 -0.224 0.000 0.945 358 K CB -1.067 31.171 32.500 -0.437 0.000 0.722 358 K HN 0.078 nan 8.250 nan 0.000 0.443 359 F N 1.676 121.632 119.950 0.011 0.000 2.146 359 F HA -0.164 4.366 4.527 0.004 0.000 0.298 359 F C 1.809 177.642 175.800 0.055 0.000 1.096 359 F CA 1.401 59.424 58.000 0.038 0.000 1.275 359 F CB -0.316 38.697 39.000 0.021 0.000 1.008 359 F HN 0.050 nan 8.300 nan 0.000 0.480 360 D N -0.521 120.020 120.400 0.234 0.000 2.117 360 D HA -0.218 4.424 4.640 0.004 0.000 0.197 360 D C 2.126 178.500 176.300 0.123 0.000 0.987 360 D CA 1.145 55.233 54.000 0.146 0.000 0.829 360 D CB -0.684 40.180 40.800 0.107 0.000 0.961 360 D HN 0.243 nan 8.370 nan 0.000 0.460 361 F N 1.729 121.691 119.950 0.021 0.000 2.102 361 F HA -0.147 4.382 4.527 0.003 0.000 0.298 361 F C 2.208 178.043 175.800 0.058 0.000 1.105 361 F CA 1.690 59.700 58.000 0.016 0.000 1.239 361 F CB -0.296 38.676 39.000 -0.048 0.000 0.991 361 F HN -0.065 nan 8.300 nan 0.000 0.474 362 A N 0.568 123.523 122.820 0.225 0.000 1.978 362 A HA -0.196 4.126 4.320 0.004 0.000 0.220 362 A C 2.180 179.821 177.584 0.095 0.000 1.170 362 A CA 1.869 54.012 52.037 0.176 0.000 0.636 362 A CB -0.674 18.425 19.000 0.164 0.000 0.810 362 A HN 0.459 nan 8.150 nan 0.000 0.448 363 M N -0.456 119.190 119.600 0.077 0.000 2.132 363 M HA -0.079 4.403 4.480 0.004 0.000 0.263 363 M C 1.917 178.203 176.300 -0.022 0.000 1.065 363 M CA 1.558 56.888 55.300 0.051 0.000 1.122 363 M CB -1.070 31.569 32.600 0.064 0.000 1.365 363 M HN 0.396 nan 8.290 nan 0.000 0.411 364 K N -1.054 119.292 120.400 -0.090 0.000 2.155 364 K HA -0.103 4.220 4.320 0.004 0.000 0.203 364 K C 1.880 178.367 176.600 -0.188 0.000 1.052 364 K CA 0.907 57.109 56.287 -0.143 0.000 0.948 364 K CB -0.178 32.219 32.500 -0.171 0.000 0.728 364 K HN 0.091 nan 8.250 nan 0.000 0.448 365 F N 2.337 122.024 119.950 -0.438 0.000 2.163 365 F HA -0.107 4.422 4.527 0.004 0.000 0.297 365 F C 1.536 177.207 175.800 -0.216 0.000 1.094 365 F CA 1.460 59.215 58.000 -0.409 0.000 1.290 365 F CB -0.184 38.538 39.000 -0.462 0.000 1.017 365 F HN 0.036 nan 8.300 nan 0.000 0.483 366 N N -0.161 118.533 118.700 -0.010 0.000 2.364 366 N HA -0.130 4.613 4.740 0.004 0.000 0.183 366 N C 1.823 177.266 175.510 -0.111 0.000 1.022 366 N CA 0.595 53.621 53.050 -0.040 0.000 0.883 366 N CB -0.226 38.291 38.487 0.050 0.000 0.965 366 N HN 0.330 nan 8.380 nan 0.000 0.438 367 A N 0.836 123.582 122.820 -0.122 0.000 2.125 367 A HA -0.046 4.276 4.320 0.004 0.000 0.219 367 A C 1.910 179.396 177.584 -0.165 0.000 1.156 367 A CA 0.758 52.726 52.037 -0.114 0.000 0.671 367 A CB -0.384 18.557 19.000 -0.097 0.000 0.794 367 A HN 0.230 nan 8.150 nan 0.000 0.459 368 L N -1.050 120.007 121.223 -0.275 0.000 2.478 368 L HA -0.023 4.320 4.340 0.004 0.000 0.223 368 L C 0.224 176.911 176.870 -0.304 0.000 1.140 368 L CA 0.495 55.130 54.840 -0.342 0.000 0.842 368 L CB -0.639 41.091 42.059 -0.549 0.000 0.953 368 L HN 0.467 nan 8.230 nan 0.000 0.452 369 E N 0.804 120.875 120.200 -0.214 0.000 2.297 369 E HA -0.207 4.145 4.350 0.004 0.000 0.228 369 E C -0.259 176.302 176.600 -0.066 0.000 1.213 369 E CA 0.039 56.380 56.400 -0.099 0.000 0.712 369 E CB -1.675 28.012 29.700 -0.023 0.000 1.202 369 E HN 0.459 nan 8.360 nan 0.000 0.376 370 L N 0.974 122.087 121.223 -0.184 0.000 2.453 370 L HA 0.267 4.609 4.340 0.004 0.000 0.261 370 L C 0.949 177.825 176.870 0.009 0.000 1.179 370 L CA -0.186 54.587 54.840 -0.111 0.000 0.813 370 L CB 0.335 42.230 42.059 -0.272 0.000 1.110 370 L HN 0.152 nan 8.230 nan 0.000 0.466 371 D N -1.654 118.780 120.400 0.057 0.000 2.525 371 D HA 0.156 4.798 4.640 0.004 0.000 0.249 371 D C 0.191 176.482 176.300 -0.015 0.000 1.072 371 D CA -0.657 53.364 54.000 0.034 0.000 1.067 371 D CB 0.681 41.495 40.800 0.023 0.000 1.282 371 D HN 0.324 nan 8.370 nan 0.000 0.587 372 D N -0.572 119.829 120.400 0.001 0.000 2.182 372 D HA -0.172 4.470 4.640 0.004 0.000 0.201 372 D C 1.941 177.987 176.300 -0.423 0.000 0.986 372 D CA 1.889 55.846 54.000 -0.072 0.000 0.847 372 D CB -0.179 40.789 40.800 0.281 0.000 0.942 372 D HN 0.491 nan 8.370 nan 0.000 0.467 373 S N 0.919 116.249 115.700 -0.617 0.000 2.382 373 S HA -0.159 4.314 4.470 0.004 0.000 0.228 373 S C 1.536 175.839 174.600 -0.496 0.000 1.027 373 S CA 1.004 58.607 58.200 -0.995 0.000 0.991 373 S CB -0.105 62.609 63.200 -0.809 0.000 0.823 373 S HN 0.082 nan 8.310 nan 0.000 0.469 374 D N 1.957 122.260 120.400 -0.162 0.000 2.097 374 D HA 0.033 4.676 4.640 0.004 0.000 0.197 374 D C 2.054 178.339 176.300 -0.026 0.000 0.984 374 D CA 1.250 55.247 54.000 -0.004 0.000 0.826 374 D CB -0.416 40.442 40.800 0.096 0.000 0.973 374 D HN 0.451 nan 8.370 nan 0.000 0.460 375 I N 1.703 122.231 120.570 -0.072 0.000 2.208 375 I HA -0.286 3.887 4.170 0.004 0.000 0.245 375 I C 2.661 178.746 176.117 -0.053 0.000 1.097 375 I CA 1.260 62.570 61.300 0.017 0.000 1.363 375 I CB -0.360 37.653 38.000 0.020 0.000 1.051 375 I HN -0.001 nan 8.210 nan 0.000 0.413 376 S N 1.482 116.945 115.700 -0.396 0.000 2.370 376 S HA -0.168 4.304 4.470 0.004 0.000 0.226 376 S C 1.985 176.662 174.600 0.128 0.000 1.033 376 S CA 1.129 59.180 58.200 -0.248 0.000 1.011 376 S CB -0.909 62.132 63.200 -0.264 0.000 0.852 376 S HN 0.441 nan 8.310 nan 0.000 0.457 377 L N -0.681 120.576 121.223 0.056 0.000 2.109 377 L HA 0.074 4.417 4.340 0.004 0.000 0.207 377 L C 2.537 179.535 176.870 0.214 0.000 1.086 377 L CA 1.453 56.366 54.840 0.122 0.000 0.760 377 L CB -0.645 41.433 42.059 0.031 0.000 0.910 377 L HN 0.281 nan 8.230 nan 0.000 0.437 378 F N 0.576 120.583 119.950 0.095 0.000 2.102 378 F HA -0.190 4.339 4.527 0.003 0.000 0.298 378 F C 2.278 178.162 175.800 0.140 0.000 1.105 378 F CA 1.446 59.528 58.000 0.137 0.000 1.239 378 F CB -0.226 38.880 39.000 0.178 0.000 0.991 378 F HN -0.272 nan 8.300 nan 0.000 0.474 379 V N 0.326 120.366 119.914 0.211 0.000 2.427 379 V HA -0.280 3.842 4.120 0.004 0.000 0.248 379 V C 2.704 178.917 176.094 0.197 0.000 1.051 379 V CA 1.658 64.034 62.300 0.126 0.000 1.048 379 V CB -1.487 30.410 31.823 0.122 0.000 0.666 379 V HN 0.471 nan 8.190 nan 0.000 0.456 380 A N 0.070 123.079 122.820 0.315 0.000 1.902 380 A HA -0.122 4.200 4.320 0.004 0.000 0.217 380 A C 2.427 180.072 177.584 0.101 0.000 1.181 380 A CA 2.049 54.235 52.037 0.248 0.000 0.623 380 A CB -0.751 18.377 19.000 0.212 0.000 0.818 380 A HN 0.566 nan 8.150 nan 0.000 0.443 381 A N -0.180 122.669 122.820 0.049 0.000 1.933 381 A HA -0.068 4.254 4.320 0.004 0.000 0.218 381 A C 2.115 179.658 177.584 -0.069 0.000 1.175 381 A CA 1.465 53.500 52.037 -0.004 0.000 0.628 381 A CB -0.568 18.422 19.000 -0.016 0.000 0.814 381 A HN 0.504 nan 8.150 nan 0.000 0.444 382 I N -0.394 120.079 120.570 -0.162 0.000 2.179 382 I HA -0.262 3.910 4.170 0.004 0.000 0.242 382 I C 2.313 178.410 176.117 -0.033 0.000 1.088 382 I CA 1.375 62.579 61.300 -0.161 0.000 1.357 382 I CB -0.276 37.586 38.000 -0.230 0.000 1.051 382 I HN 0.321 nan 8.210 nan 0.000 0.409 383 I N 0.086 120.668 120.570 0.020 0.000 2.202 383 I HA -0.246 3.926 4.170 0.004 0.000 0.242 383 I C 1.124 177.315 176.117 0.123 0.000 1.091 383 I CA 0.798 62.142 61.300 0.073 0.000 1.368 383 I CB -0.255 37.784 38.000 0.065 0.000 1.058 383 I HN 0.261 nan 8.210 nan 0.000 0.410 384 C N 1.782 121.149 119.300 0.111 0.000 2.861 384 C HA 0.237 4.699 4.460 0.004 0.000 0.542 384 C C 0.687 175.723 174.990 0.077 0.000 1.074 384 C CA -1.179 57.916 59.018 0.128 0.000 1.232 384 C CB -1.696 26.118 27.740 0.124 0.000 1.433 384 C HN 0.484 nan 8.230 nan 0.000 0.606 385 C N 1.561 120.901 119.300 0.066 0.000 2.264 385 C HA 0.582 5.044 4.460 0.004 0.000 0.324 385 C C 1.742 176.748 174.990 0.026 0.000 1.267 385 C CA -0.007 59.032 59.018 0.035 0.000 1.618 385 C CB -0.334 27.418 27.740 0.020 0.000 2.278 385 C HN 0.942 nan 8.230 nan 0.000 0.499 386 G N 3.587 112.398 108.800 0.018 0.000 2.598 386 G HA2 -0.076 3.886 3.960 0.004 0.000 0.215 386 G HA3 -0.076 3.886 3.960 0.004 0.000 0.215 386 G C 0.940 175.829 174.900 -0.017 0.000 1.131 386 G CA 0.963 46.066 45.100 0.005 0.000 0.785 386 G HN 0.934 nan 8.290 nan 0.000 0.539 387 D N -0.145 120.239 120.400 -0.027 0.000 2.427 387 D HA 0.065 4.708 4.640 0.004 0.000 0.224 387 D C 0.343 176.584 176.300 -0.098 0.000 1.157 387 D CA -0.522 53.447 54.000 -0.051 0.000 0.828 387 D CB 0.110 40.885 40.800 -0.041 0.000 0.974 387 D HN -0.097 nan 8.370 nan 0.000 0.498 388 R N 2.183 122.619 120.500 -0.107 0.000 2.590 388 R HA 0.258 4.600 4.340 0.004 0.000 0.274 388 R C -2.078 174.072 176.300 -0.250 0.000 1.061 388 R CA -1.624 54.341 56.100 -0.226 0.000 1.081 388 R CB -0.400 29.833 30.300 -0.112 0.000 0.984 388 R HN 0.227 nan 8.270 nan 0.000 0.448 389 P HA 0.036 nan 4.420 nan 0.000 0.271 389 P C 0.426 177.671 177.300 -0.092 0.000 1.216 389 P CA 0.221 63.176 63.100 -0.242 0.000 0.776 389 P CB 0.605 32.136 31.700 -0.282 0.000 0.881 390 G N 1.656 110.436 108.800 -0.034 0.000 2.148 390 G HA2 -0.235 3.728 3.960 0.004 0.000 0.254 390 G HA3 -0.235 3.728 3.960 0.004 0.000 0.254 390 G C 0.028 174.932 174.900 0.007 0.000 0.981 390 G CA -0.211 44.895 45.100 0.010 0.000 0.670 390 G HN 0.470 nan 8.290 nan 0.000 0.528 391 L N -0.284 120.931 121.223 -0.014 0.000 2.417 391 L HA 0.432 4.774 4.340 0.004 0.000 0.268 391 L C 1.722 178.575 176.870 -0.028 0.000 1.158 391 L CA -0.654 54.176 54.840 -0.016 0.000 0.819 391 L CB 0.963 43.008 42.059 -0.024 0.000 1.112 391 L HN 0.179 nan 8.230 nan 0.000 0.458 392 L N 3.624 124.828 121.223 -0.032 0.000 2.187 392 L HA 0.088 4.430 4.340 0.004 0.000 0.197 392 L C 1.628 178.452 176.870 -0.076 0.000 1.090 392 L CA 1.658 56.471 54.840 -0.044 0.000 0.781 392 L CB -0.617 41.421 42.059 -0.035 0.000 0.956 392 L HN 0.699 nan 8.230 nan 0.000 0.463 393 N N -0.678 117.971 118.700 -0.085 0.000 3.245 393 N HA 0.331 5.074 4.740 0.004 0.000 0.296 393 N C 1.131 176.562 175.510 -0.132 0.000 1.254 393 N CA 0.552 53.498 53.050 -0.173 0.000 1.190 393 N CB -0.744 37.666 38.487 -0.128 0.000 1.460 393 N HN 0.256 nan 8.380 nan 0.000 0.538 394 V N 0.574 120.424 119.914 -0.106 0.000 2.282 394 V HA -0.204 3.918 4.120 0.004 0.000 0.249 394 V C 2.986 179.047 176.094 -0.056 0.000 1.057 394 V CA 2.587 64.849 62.300 -0.064 0.000 1.032 394 V CB -0.739 31.051 31.823 -0.055 0.000 0.645 394 V HN 0.703 nan 8.190 nan 0.000 0.447 395 G N -1.161 107.576 108.800 -0.105 0.000 2.446 395 G HA2 -0.285 3.677 3.960 0.004 0.000 0.217 395 G HA3 -0.285 3.677 3.960 0.004 0.000 0.217 395 G C 1.314 176.234 174.900 0.034 0.000 1.168 395 G CA 1.253 46.316 45.100 -0.061 0.000 0.771 395 G HN 0.659 nan 8.290 nan 0.000 0.551 396 H N -0.004 119.056 119.070 -0.016 0.000 2.353 396 H HA 0.023 4.581 4.556 0.003 0.000 0.300 396 H C 2.645 177.964 175.328 -0.015 0.000 1.090 396 H CA 0.893 56.930 56.048 -0.019 0.000 1.327 396 H CB 0.030 29.773 29.762 -0.031 0.000 1.383 396 H HN 0.312 nan 8.280 nan 0.000 0.508 397 I N 0.939 121.573 120.570 0.107 0.000 2.252 397 I HA -0.207 3.966 4.170 0.004 0.000 0.245 397 I C 2.082 178.232 176.117 0.055 0.000 1.102 397 I CA 1.212 62.547 61.300 0.059 0.000 1.385 397 I CB -0.220 37.798 38.000 0.029 0.000 1.064 397 I HN 0.334 nan 8.210 nan 0.000 0.414 398 E N 0.896 121.122 120.200 0.044 0.000 2.110 398 E HA -0.274 4.078 4.350 0.004 0.000 0.193 398 E C 2.112 178.742 176.600 0.050 0.000 0.988 398 E CA 1.069 57.493 56.400 0.041 0.000 0.804 398 E CB -0.093 29.623 29.700 0.027 0.000 0.745 398 E HN 0.383 nan 8.360 nan 0.000 0.458 399 K N 0.642 121.076 120.400 0.056 0.000 2.057 399 K HA -0.125 4.198 4.320 0.004 0.000 0.207 399 K C 2.161 178.790 176.600 0.048 0.000 1.049 399 K CA 1.122 57.439 56.287 0.049 0.000 0.931 399 K CB 0.034 32.567 32.500 0.054 0.000 0.714 399 K HN 0.062 nan 8.250 nan 0.000 0.440 400 M N 0.379 120.011 119.600 0.054 0.000 2.086 400 M HA -0.226 4.257 4.480 0.004 0.000 0.261 400 M C 2.484 178.825 176.300 0.068 0.000 1.067 400 M CA 1.707 57.041 55.300 0.057 0.000 1.116 400 M CB -0.281 32.358 32.600 0.065 0.000 1.348 400 M HN 0.259 nan 8.290 nan 0.000 0.407 401 Q N 0.696 120.539 119.800 0.071 0.000 2.096 401 Q HA -0.223 4.120 4.340 0.004 0.000 0.204 401 Q C 1.673 177.728 176.000 0.092 0.000 0.982 401 Q CA 1.744 57.594 55.803 0.078 0.000 0.850 401 Q CB 0.009 28.788 28.738 0.067 0.000 0.901 401 Q HN 0.552 nan 8.270 nan 0.000 0.422 402 E N -0.711 119.538 120.200 0.081 0.000 2.085 402 E HA -0.182 4.170 4.350 0.004 0.000 0.194 402 E C 1.904 178.567 176.600 0.105 0.000 0.994 402 E CA 0.979 57.432 56.400 0.088 0.000 0.801 402 E CB -0.266 29.467 29.700 0.056 0.000 0.743 402 E HN 0.564 nan 8.360 nan 0.000 0.453 403 G N 1.303 110.154 108.800 0.085 0.000 2.402 403 G HA2 -0.212 3.751 3.960 0.004 0.000 0.216 403 G HA3 -0.212 3.751 3.960 0.004 0.000 0.216 403 G C 1.618 176.604 174.900 0.143 0.000 1.162 403 G CA 0.467 45.627 45.100 0.101 0.000 0.777 403 G HN 0.102 nan 8.290 nan 0.000 0.539 404 I N 0.436 121.076 120.570 0.117 0.000 2.179 404 I HA -0.156 4.016 4.170 0.004 0.000 0.242 404 I C 2.751 178.954 176.117 0.142 0.000 1.088 404 I CA 0.564 61.934 61.300 0.117 0.000 1.357 404 I CB -0.252 37.809 38.000 0.102 0.000 1.051 404 I HN 0.015 nan 8.210 nan 0.000 0.409 405 V N 0.417 120.430 119.914 0.166 0.000 2.407 405 V HA -0.318 3.804 4.120 0.004 0.000 0.248 405 V C 2.469 178.648 176.094 0.141 0.000 1.055 405 V CA 2.218 64.647 62.300 0.215 0.000 1.049 405 V CB -0.958 31.017 31.823 0.254 0.000 0.662 405 V HN 0.488 nan 8.190 nan 0.000 0.455 406 H N 1.145 120.240 119.070 0.042 0.000 2.293 406 H HA -0.158 4.399 4.556 0.003 0.000 0.300 406 H C 2.129 177.453 175.328 -0.007 0.000 1.082 406 H CA 2.565 58.608 56.048 -0.008 0.000 1.308 406 H CB -0.295 29.471 29.762 0.007 0.000 1.375 406 H HN 0.296 nan 8.280 nan 0.000 0.495 407 V N -0.825 119.084 119.914 -0.009 0.000 2.626 407 V HA -0.108 4.015 4.120 0.004 0.000 0.252 407 V C 2.404 178.493 176.094 -0.009 0.000 1.067 407 V CA 1.546 63.818 62.300 -0.048 0.000 1.081 407 V CB -1.046 30.806 31.823 0.049 0.000 0.686 407 V HN 0.382 nan 8.190 nan 0.000 0.468 408 L N 1.024 122.274 121.223 0.045 0.000 2.027 408 L HA -0.032 4.310 4.340 0.004 0.000 0.206 408 L C 2.729 179.642 176.870 0.071 0.000 1.074 408 L CA 2.461 57.375 54.840 0.123 0.000 0.745 408 L CB -0.988 41.211 42.059 0.234 0.000 0.898 408 L HN 0.354 nan 8.230 nan 0.000 0.433 409 R N -0.586 119.832 120.500 -0.136 0.000 2.091 409 R HA -0.169 4.173 4.340 0.004 0.000 0.238 409 R C 2.283 178.456 176.300 -0.212 0.000 1.136 409 R CA 2.071 57.938 56.100 -0.389 0.000 0.959 409 R CB -0.400 29.459 30.300 -0.734 0.000 0.856 409 R HN 0.483 nan 8.270 nan 0.000 0.437 410 L N -0.615 120.483 121.223 -0.209 0.000 2.056 410 L HA -0.190 4.152 4.340 0.004 0.000 0.207 410 L C 2.812 179.651 176.870 -0.050 0.000 1.078 410 L CA 1.302 56.050 54.840 -0.154 0.000 0.749 410 L CB -0.778 41.156 42.059 -0.207 0.000 0.901 410 L HN 0.415 nan 8.230 nan 0.000 0.433 411 H N 0.726 119.749 119.070 -0.077 0.000 2.353 411 H HA -0.137 4.420 4.556 0.003 0.000 0.300 411 H C 2.286 177.614 175.328 0.000 0.000 1.090 411 H CA 1.575 57.601 56.048 -0.036 0.000 1.327 411 H CB 0.181 29.932 29.762 -0.020 0.000 1.383 411 H HN 0.279 nan 8.280 nan 0.000 0.508 412 L N 0.437 121.706 121.223 0.078 0.000 2.131 412 L HA -0.194 4.148 4.340 0.004 0.000 0.210 412 L C 2.829 179.714 176.870 0.025 0.000 1.092 412 L CA 1.026 55.928 54.840 0.103 0.000 0.759 412 L CB -0.407 41.746 42.059 0.157 0.000 0.903 412 L HN 0.327 nan 8.230 nan 0.000 0.435 413 Q N -0.256 119.527 119.800 -0.029 0.000 2.084 413 Q HA -0.186 4.157 4.340 0.004 0.000 0.202 413 Q C 2.439 178.393 176.000 -0.078 0.000 0.978 413 Q CA 2.064 57.839 55.803 -0.047 0.000 0.844 413 Q CB -0.045 28.654 28.738 -0.065 0.000 0.898 413 Q HN 0.615 nan 8.270 nan 0.000 0.426 414 S N -0.426 115.197 115.700 -0.129 0.000 2.458 414 S HA -0.012 4.461 4.470 0.004 0.000 0.223 414 S C 1.493 175.958 174.600 -0.225 0.000 1.019 414 S CA 0.801 58.908 58.200 -0.155 0.000 0.937 414 S CB 0.003 63.114 63.200 -0.148 0.000 0.788 414 S HN 0.213 nan 8.310 nan 0.000 0.511 415 N N 1.218 119.719 118.700 -0.331 0.000 2.415 415 N HA 0.016 4.758 4.740 0.004 0.000 0.176 415 N C -0.131 175.026 175.510 -0.588 0.000 1.042 415 N CA 0.612 53.380 53.050 -0.472 0.000 0.902 415 N CB 0.054 38.151 38.487 -0.649 0.000 0.986 415 N HN 0.487 nan 8.380 nan 0.000 0.447 416 H N -1.015 117.975 119.070 -0.133 0.000 2.439 416 H HA 0.269 4.827 4.556 0.003 0.000 0.228 416 H C -1.903 173.381 175.328 -0.072 0.000 1.423 416 H CA -1.204 54.791 56.048 -0.088 0.000 1.386 416 H CB 1.517 31.236 29.762 -0.072 0.000 1.641 416 H HN 0.197 nan 8.280 nan 0.000 0.508 417 P HA -0.112 nan 4.420 nan 0.000 0.218 417 P C 0.989 178.278 177.300 -0.018 0.000 1.148 417 P CA 1.101 64.185 63.100 -0.027 0.000 0.822 417 P CB 0.481 32.150 31.700 -0.051 0.000 0.784 418 D N -1.350 119.046 120.400 -0.006 0.000 2.340 418 D HA -0.018 4.624 4.640 0.004 0.000 0.220 418 D C 0.090 176.380 176.300 -0.016 0.000 1.039 418 D CA 0.801 54.792 54.000 -0.015 0.000 0.866 418 D CB -0.099 40.693 40.800 -0.012 0.000 0.913 418 D HN 0.169 nan 8.370 nan 0.000 0.523 419 D N 0.902 121.304 120.400 0.002 0.000 2.404 419 D HA 0.083 4.725 4.640 0.004 0.000 0.267 419 D C 1.487 177.784 176.300 -0.005 0.000 1.194 419 D CA -0.477 53.520 54.000 -0.005 0.000 0.910 419 D CB 0.369 41.169 40.800 0.000 0.000 1.090 419 D HN 0.051 nan 8.370 nan 0.000 0.511 420 I N -0.985 119.538 120.570 -0.079 0.000 3.001 420 I HA 0.082 4.255 4.170 0.004 0.000 0.268 420 I C 0.766 176.888 176.117 0.007 0.000 1.267 420 I CA 0.669 61.913 61.300 -0.092 0.000 1.472 420 I CB -0.287 37.586 38.000 -0.212 0.000 1.089 420 I HN 0.107 nan 8.210 nan 0.000 0.468 421 F N 0.137 120.100 119.950 0.021 0.000 2.693 421 F HA 0.155 4.683 4.527 0.002 0.000 0.303 421 F C 1.898 177.709 175.800 0.018 0.000 1.097 421 F CA -0.590 57.426 58.000 0.027 0.000 1.330 421 F CB 0.512 39.513 39.000 0.003 0.000 1.067 421 F HN 0.125 nan 8.300 nan 0.000 0.565 422 L N 0.076 121.405 121.223 0.177 0.000 2.042 422 L HA -0.252 4.090 4.340 0.004 0.000 0.210 422 L C 2.081 179.021 176.870 0.116 0.000 1.076 422 L CA 1.901 56.780 54.840 0.065 0.000 0.749 422 L CB -0.971 41.071 42.059 -0.029 0.000 0.893 422 L HN 0.173 nan 8.230 nan 0.000 0.432 423 F N 1.808 121.793 119.950 0.057 0.000 2.075 423 F HA -0.062 4.471 4.527 0.010 0.000 0.297 423 F C -0.524 175.324 175.800 0.081 0.000 1.113 423 F CA 1.535 59.579 58.000 0.074 0.000 1.218 423 F CB -1.797 37.253 39.000 0.083 0.000 0.984 423 F HN 0.176 nan 8.300 nan 0.000 0.472 424 P HA -0.182 nan 4.420 nan 0.000 0.220 424 P C 1.131 178.344 177.300 -0.144 0.000 1.148 424 P CA 1.777 64.789 63.100 -0.148 0.000 0.803 424 P CB -0.195 31.486 31.700 -0.033 0.000 0.782 425 K N -0.191 120.160 120.400 -0.081 0.000 2.057 425 K HA -0.063 4.259 4.320 0.004 0.000 0.207 425 K C 2.324 178.884 176.600 -0.066 0.000 1.049 425 K CA 1.094 57.332 56.287 -0.083 0.000 0.931 425 K CB -0.564 31.890 32.500 -0.077 0.000 0.714 425 K HN 0.174 nan 8.250 nan 0.000 0.440 426 L N 0.882 122.061 121.223 -0.073 0.000 2.093 426 L HA -0.157 4.185 4.340 0.004 0.000 0.208 426 L C 2.256 179.211 176.870 0.142 0.000 1.085 426 L CA 0.846 55.709 54.840 0.038 0.000 0.755 426 L CB -0.363 41.739 42.059 0.070 0.000 0.904 426 L HN 0.201 nan 8.230 nan 0.000 0.435 427 L N -0.563 120.597 121.223 -0.105 0.000 2.046 427 L HA -0.260 4.082 4.340 0.004 0.000 0.208 427 L C 2.671 179.548 176.870 0.012 0.000 1.077 427 L CA 1.369 56.145 54.840 -0.107 0.000 0.747 427 L CB -0.526 41.369 42.059 -0.273 0.000 0.896 427 L HN 0.389 nan 8.230 nan 0.000 0.432 428 Q N 0.145 119.946 119.800 0.003 0.000 2.119 428 Q HA -0.195 4.147 4.340 0.004 0.000 0.201 428 Q C 2.101 178.184 176.000 0.138 0.000 0.972 428 Q CA 1.145 56.972 55.803 0.040 0.000 0.847 428 Q CB 0.231 28.968 28.738 -0.001 0.000 0.903 428 Q HN 0.265 nan 8.270 nan 0.000 0.433 429 K N 0.262 120.792 120.400 0.217 0.000 2.147 429 K HA -0.110 4.213 4.320 0.004 0.000 0.205 429 K C 1.957 178.835 176.600 0.465 0.000 1.049 429 K CA 1.287 57.821 56.287 0.412 0.000 0.936 429 K CB -0.295 32.514 32.500 0.515 0.000 0.722 429 K HN 0.408 nan 8.250 nan 0.000 0.446 430 M N 0.120 119.944 119.600 0.373 0.000 2.117 430 M HA -0.112 4.370 4.480 0.004 0.000 0.262 430 M C 2.334 178.709 176.300 0.125 0.000 1.065 430 M CA 1.673 57.092 55.300 0.198 0.000 1.114 430 M CB -0.434 32.202 32.600 0.060 0.000 1.361 430 M HN 0.108 nan 8.290 nan 0.000 0.408 431 A N 0.346 123.235 122.820 0.115 0.000 1.930 431 A HA -0.161 4.162 4.320 0.004 0.000 0.217 431 A C 1.701 179.349 177.584 0.106 0.000 1.175 431 A CA 1.792 53.878 52.037 0.082 0.000 0.627 431 A CB -0.606 18.430 19.000 0.059 0.000 0.815 431 A HN 0.366 nan 8.150 nan 0.000 0.443 432 D N 0.108 120.608 120.400 0.165 0.000 2.144 432 D HA -0.096 4.546 4.640 0.004 0.000 0.199 432 D C 1.914 178.299 176.300 0.141 0.000 0.984 432 D CA 0.915 55.034 54.000 0.198 0.000 0.834 432 D CB -0.302 40.702 40.800 0.341 0.000 0.955 432 D HN 0.448 nan 8.370 nan 0.000 0.465 433 L N 0.269 121.554 121.223 0.104 0.000 2.056 433 L HA -0.098 4.245 4.340 0.004 0.000 0.207 433 L C 2.613 179.498 176.870 0.026 0.000 1.078 433 L CA 0.839 55.644 54.840 -0.059 0.000 0.749 433 L CB -0.240 41.772 42.059 -0.080 0.000 0.901 433 L HN -0.048 nan 8.230 nan 0.000 0.433 434 R N 0.045 120.577 120.500 0.054 0.000 2.081 434 R HA -0.256 4.087 4.340 0.004 0.000 0.235 434 R C 2.345 178.693 176.300 0.079 0.000 1.131 434 R CA 1.852 57.992 56.100 0.068 0.000 0.960 434 R CB -0.095 30.236 30.300 0.052 0.000 0.856 434 R HN 0.247 nan 8.270 nan 0.000 0.436 435 Q N 0.449 120.290 119.800 0.068 0.000 2.079 435 Q HA -0.149 4.194 4.340 0.004 0.000 0.200 435 Q C 1.938 177.976 176.000 0.064 0.000 0.974 435 Q CA 1.476 57.318 55.803 0.064 0.000 0.840 435 Q CB -0.320 28.454 28.738 0.059 0.000 0.898 435 Q HN 0.376 nan 8.270 nan 0.000 0.430 436 L N -0.592 120.659 121.223 0.047 0.000 2.083 436 L HA -0.111 4.231 4.340 0.004 0.000 0.209 436 L C 2.034 178.963 176.870 0.099 0.000 1.083 436 L CA 1.405 56.248 54.840 0.005 0.000 0.752 436 L CB -0.413 41.575 42.059 -0.117 0.000 0.899 436 L HN 0.181 nan 8.230 nan 0.000 0.433 437 V N -0.739 119.291 119.914 0.193 0.000 2.379 437 V HA -0.238 3.885 4.120 0.004 0.000 0.245 437 V C 2.648 178.888 176.094 0.243 0.000 1.044 437 V CA 1.835 64.322 62.300 0.311 0.000 1.036 437 V CB -1.091 30.884 31.823 0.253 0.000 0.664 437 V HN 0.736 nan 8.190 nan 0.000 0.453 438 T N -1.007 113.645 114.554 0.163 0.000 2.746 438 T HA -0.254 4.099 4.350 0.004 0.000 0.267 438 T C 1.633 176.390 174.700 0.096 0.000 1.039 438 T CA 1.835 64.011 62.100 0.128 0.000 1.142 438 T CB -0.449 68.475 68.868 0.093 0.000 0.866 438 T HN 0.601 nan 8.240 nan 0.000 0.444 439 E N 0.242 120.491 120.200 0.083 0.000 2.106 439 E HA -0.144 4.209 4.350 0.004 0.000 0.192 439 E C 2.186 178.811 176.600 0.042 0.000 0.984 439 E CA 1.241 57.667 56.400 0.043 0.000 0.806 439 E CB -0.308 29.409 29.700 0.028 0.000 0.750 439 E HN 0.726 nan 8.360 nan 0.000 0.458 440 H N 0.895 119.965 119.070 0.001 0.000 2.321 440 H HA -0.032 4.526 4.556 0.004 0.000 0.300 440 H C 1.964 177.258 175.328 -0.056 0.000 1.087 440 H CA 1.831 57.872 56.048 -0.012 0.000 1.319 440 H CB -0.134 29.688 29.762 0.100 0.000 1.379 440 H HN 0.147 nan 8.280 nan 0.000 0.501 441 A N 0.479 123.302 122.820 0.005 0.000 1.940 441 A HA -0.271 4.051 4.320 0.004 0.000 0.219 441 A C 2.380 179.848 177.584 -0.193 0.000 1.176 441 A CA 1.892 53.864 52.037 -0.109 0.000 0.631 441 A CB -0.871 18.217 19.000 0.146 0.000 0.814 441 A HN 0.720 nan 8.150 nan 0.000 0.446 442 Q N -0.917 118.819 119.800 -0.106 0.000 2.061 442 Q HA -0.198 4.144 4.340 0.004 0.000 0.204 442 Q C 1.995 177.892 176.000 -0.170 0.000 0.984 442 Q CA 1.834 57.574 55.803 -0.106 0.000 0.846 442 Q CB -0.260 28.443 28.738 -0.060 0.000 0.902 442 Q HN 0.525 nan 8.270 nan 0.000 0.421 443 L N 0.200 121.295 121.223 -0.213 0.000 2.056 443 L HA -0.122 4.220 4.340 0.004 0.000 0.207 443 L C 2.205 178.882 176.870 -0.322 0.000 1.078 443 L CA 1.315 56.005 54.840 -0.249 0.000 0.749 443 L CB -0.544 41.372 42.059 -0.238 0.000 0.901 443 L HN 0.110 nan 8.230 nan 0.000 0.433 444 V N -0.403 119.240 119.914 -0.452 0.000 2.332 444 V HA -0.303 3.820 4.120 0.004 0.000 0.248 444 V C 2.687 178.587 176.094 -0.323 0.000 1.055 444 V CA 1.712 63.733 62.300 -0.465 0.000 1.038 444 V CB -0.704 30.611 31.823 -0.847 0.000 0.651 444 V HN 0.521 nan 8.190 nan 0.000 0.450 445 Q N -0.556 119.076 119.800 -0.280 0.000 2.124 445 Q HA -0.110 4.232 4.340 0.004 0.000 0.202 445 Q C 2.232 178.140 176.000 -0.154 0.000 0.977 445 Q CA 1.716 57.413 55.803 -0.176 0.000 0.850 445 Q CB -0.353 28.310 28.738 -0.125 0.000 0.901 445 Q HN 0.612 nan 8.270 nan 0.000 0.429 446 I N 0.219 120.684 120.570 -0.175 0.000 2.226 446 I HA -0.265 3.908 4.170 0.004 0.000 0.245 446 I C 2.240 178.236 176.117 -0.202 0.000 1.100 446 I CA 0.908 62.107 61.300 -0.168 0.000 1.374 446 I CB -0.271 37.624 38.000 -0.176 0.000 1.057 446 I HN 0.127 nan 8.210 nan 0.000 0.413 447 I N 0.702 121.113 120.570 -0.264 0.000 2.226 447 I HA -0.297 3.875 4.170 0.004 0.000 0.245 447 I C 2.476 178.470 176.117 -0.204 0.000 1.100 447 I CA 1.462 62.564 61.300 -0.330 0.000 1.374 447 I CB -0.366 37.354 38.000 -0.466 0.000 1.057 447 I HN 0.175 nan 8.210 nan 0.000 0.413 448 K N 0.861 121.177 120.400 -0.140 0.000 2.063 448 K HA -0.189 4.133 4.320 0.004 0.000 0.208 448 K C 2.032 178.597 176.600 -0.058 0.000 1.048 448 K CA 1.390 57.637 56.287 -0.067 0.000 0.928 448 K CB -0.086 32.383 32.500 -0.053 0.000 0.713 448 K HN 0.298 nan 8.250 nan 0.000 0.442 449 K N -0.178 120.176 120.400 -0.077 0.000 2.305 449 K HA -0.030 4.293 4.320 0.004 0.000 0.199 449 K C 1.796 178.358 176.600 -0.063 0.000 1.047 449 K CA 1.448 57.698 56.287 -0.060 0.000 0.976 449 K CB 0.361 32.825 32.500 -0.061 0.000 0.765 449 K HN 0.291 nan 8.250 nan 0.000 0.474 450 T N -2.039 112.461 114.554 -0.090 0.000 2.985 450 T HA 0.139 4.491 4.350 0.004 0.000 0.254 450 T C 0.329 174.984 174.700 -0.074 0.000 1.021 450 T CA -0.318 61.730 62.100 -0.085 0.000 0.957 450 T CB 0.404 69.205 68.868 -0.112 0.000 1.047 450 T HN -0.174 nan 8.240 nan 0.000 0.511 451 E N 2.514 122.667 120.200 -0.078 0.000 2.092 451 E HA 0.342 4.695 4.350 0.004 0.000 0.271 451 E C 0.829 177.433 176.600 0.007 0.000 0.919 451 E CA -0.119 56.264 56.400 -0.028 0.000 0.760 451 E CB 1.790 31.471 29.700 -0.033 0.000 1.106 451 E HN 0.441 nan 8.360 nan 0.000 0.408 452 S N 1.731 117.442 115.700 0.018 0.000 2.383 452 S HA -0.163 4.309 4.470 0.004 0.000 0.229 452 S C 1.002 175.625 174.600 0.040 0.000 1.030 452 S CA 0.988 59.202 58.200 0.022 0.000 1.002 452 S CB 0.139 63.349 63.200 0.016 0.000 0.829 452 S HN 0.328 nan 8.310 nan 0.000 0.467 453 D N 0.980 121.412 120.400 0.053 0.000 2.615 453 D HA 0.538 5.180 4.640 0.004 0.000 0.236 453 D C 0.153 176.528 176.300 0.126 0.000 1.233 453 D CA 0.034 54.075 54.000 0.069 0.000 0.829 453 D CB 0.478 41.303 40.800 0.042 0.000 1.024 453 D HN 0.456 nan 8.370 nan 0.000 0.490 454 A N -0.120 122.784 122.820 0.141 0.000 2.643 454 A HA 0.612 4.934 4.320 0.004 0.000 0.295 454 A C 0.782 178.535 177.584 0.281 0.000 1.065 454 A CA -0.248 51.936 52.037 0.245 0.000 0.986 454 A CB 0.119 19.137 19.000 0.030 0.000 1.212 454 A HN 0.211 nan 8.150 nan 0.000 0.516 455 A N 0.470 123.410 122.820 0.199 0.000 2.540 455 A HA 0.478 4.801 4.320 0.004 0.000 0.239 455 A C 0.333 178.047 177.584 0.217 0.000 1.061 455 A CA 0.167 52.303 52.037 0.165 0.000 0.758 455 A CB -0.139 18.928 19.000 0.112 0.000 0.991 455 A HN 0.590 nan 8.150 nan 0.000 0.502 456 L N 1.933 123.271 121.223 0.191 0.000 2.417 456 L HA 0.171 4.514 4.340 0.004 0.000 0.268 456 L C 0.907 177.888 176.870 0.186 0.000 1.158 456 L CA -0.407 54.556 54.840 0.206 0.000 0.819 456 L CB 0.467 42.644 42.059 0.196 0.000 1.112 456 L HN 0.925 nan 8.230 nan 0.000 0.458 457 H N 3.903 123.030 119.070 0.094 0.000 2.871 457 H HA 0.026 4.584 4.556 0.004 0.000 0.355 457 H C -1.800 173.570 175.328 0.070 0.000 1.092 457 H CA -0.716 55.374 56.048 0.070 0.000 1.420 457 H CB 1.062 30.844 29.762 0.033 0.000 1.400 457 H HN 0.313 nan 8.280 nan 0.000 0.604 458 P HA -0.254 nan 4.420 nan 0.000 0.217 458 P C 1.504 178.889 177.300 0.141 0.000 1.158 458 P CA 1.187 64.272 63.100 -0.025 0.000 0.887 458 P CB 0.108 31.714 31.700 -0.157 0.000 0.792 459 L N -1.130 120.304 121.223 0.352 0.000 2.046 459 L HA -0.125 4.217 4.340 0.004 0.000 0.208 459 L C 2.134 179.098 176.870 0.156 0.000 1.077 459 L CA 1.774 56.748 54.840 0.223 0.000 0.747 459 L CB -1.279 40.895 42.059 0.192 0.000 0.896 459 L HN -0.101 nan 8.230 nan 0.000 0.432 460 L N -1.193 120.161 121.223 0.218 0.000 2.093 460 L HA -0.167 4.176 4.340 0.004 0.000 0.208 460 L C 2.588 179.610 176.870 0.253 0.000 1.085 460 L CA 1.099 56.074 54.840 0.225 0.000 0.755 460 L CB -0.674 41.560 42.059 0.291 0.000 0.904 460 L HN 0.342 nan 8.230 nan 0.000 0.435 461 Q N 0.823 120.751 119.800 0.214 0.000 2.084 461 Q HA -0.228 4.114 4.340 0.004 0.000 0.202 461 Q C 2.006 178.081 176.000 0.124 0.000 0.978 461 Q CA 1.747 57.656 55.803 0.176 0.000 0.844 461 Q CB -0.041 28.768 28.738 0.119 0.000 0.898 461 Q HN 0.404 nan 8.270 nan 0.000 0.426 462 E N -0.405 119.845 120.200 0.083 0.000 2.058 462 E HA -0.204 4.148 4.350 0.004 0.000 0.194 462 E C 1.988 178.582 176.600 -0.009 0.000 0.997 462 E CA 1.506 57.927 56.400 0.035 0.000 0.801 462 E CB -0.222 29.494 29.700 0.026 0.000 0.746 462 E HN 0.434 nan 8.360 nan 0.000 0.450 463 I N -0.071 120.473 120.570 -0.042 0.000 2.179 463 I HA -0.286 3.886 4.170 0.004 0.000 0.242 463 I C 1.986 177.962 176.117 -0.236 0.000 1.088 463 I CA 1.247 62.444 61.300 -0.173 0.000 1.357 463 I CB -0.275 37.593 38.000 -0.221 0.000 1.051 463 I HN 0.150 nan 8.210 nan 0.000 0.409 464 Y N 0.531 120.831 120.300 0.000 0.000 2.439 464 Y HA -0.017 4.535 4.550 0.004 0.000 0.292 464 Y C 1.482 177.364 175.900 -0.030 0.000 1.130 464 Y CA 0.194 58.276 58.100 -0.030 0.000 1.254 464 Y CB -0.410 38.034 38.460 -0.027 0.000 1.000 464 Y HN 0.073 nan 8.280 nan 0.000 0.554 465 R N 2.136 122.697 120.500 0.102 0.000 2.483 465 R HA -0.096 4.246 4.340 0.004 0.000 0.329 465 R C -0.494 175.826 176.300 0.035 0.000 0.961 465 R CA 0.537 56.675 56.100 0.063 0.000 1.041 465 R CB -0.434 29.892 30.300 0.044 0.000 0.930 465 R HN 0.350 nan 8.270 nan 0.000 0.413 466 D N 3.194 123.625 120.400 0.052 0.000 2.837 466 D HA -0.283 4.359 4.640 0.004 0.000 0.230 466 D C 0.652 176.994 176.300 0.071 0.000 1.152 466 D CA 1.371 55.406 54.000 0.058 0.000 0.736 466 D CB -0.902 39.929 40.800 0.052 0.000 1.084 466 D HN 0.720 nan 8.370 nan 0.000 0.429 467 M N -0.840 118.794 119.600 0.058 0.000 2.095 467 M HA 0.000 4.483 4.480 0.004 0.000 0.257 467 M C 1.299 177.742 176.300 0.238 0.000 1.089 467 M CA 1.813 57.137 55.300 0.041 0.000 1.138 467 M CB 0.211 32.803 32.600 -0.012 0.000 1.303 467 M HN 0.239 nan 8.290 nan 0.000 0.422 468 Y N 0.000 120.407 120.300 0.178 0.000 2.660 468 Y HA 0.000 4.552 4.550 0.004 0.000 0.201 468 Y CA 0.000 58.195 58.100 0.159 0.000 1.940 468 Y CB 0.000 38.553 38.460 0.154 0.000 1.050 468 Y HN 0.000 nan 8.280 nan 0.000 0.758