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 2qjf_1_A DATA FIRST_RESID 233 DATA SEQUENCE EVKELYVPEN KLHLAKTDAE TLPALKINKV DMQWVQVLAE GWATPLNGFM DATA SEQUENCE REREYLQCLH FDCLLDGGVI NLSVPIVLTA THEDKERLDG CTAFALMYEG DATA SEQUENCE RRVAILRNPE FFEHRKEERC ARQWGTTCKN HPYIKMVMEQ GDWLIGGDLQ DATA SEQUENCE VLDRVYWNDG LDQYRLTPTE LKQKFKDMNA DAVFAFQLRN PVHNGHALLM DATA SEQUENCE QDTHKQLLER GYRRPVLLLH PLGGWTKDDD VPLMWRMKQH AAVLEEGVLN DATA SEQUENCE PETTVVAIFP SPMMYAGPTE VQWHCRARMV AGANFYIVGR DPAGMPHPET DATA SEQUENCE GKDLYEPSHG AKVLTMAPGL ITLEIVPFRV AAYNKKKKRM DYYDSEHHED DATA SEQUENCE FEFISGTRMR KLAREGQKPP EGFMAPKAWT VLTEYYKSLE 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 233 E HA 0.000 nan 4.350 nan 0.000 0.291 233 E C 0.000 176.587 176.600 -0.022 0.000 1.382 233 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 233 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 234 V N 2.612 122.504 119.914 -0.035 0.000 2.481 234 V HA 0.542 4.662 4.120 0.000 0.000 0.286 234 V C 0.640 176.712 176.094 -0.038 0.000 1.042 234 V CA -0.732 61.537 62.300 -0.052 0.000 0.928 234 V CB 1.882 33.648 31.823 -0.095 0.000 0.986 234 V HN 0.626 nan 8.190 nan 0.000 0.462 235 K N 4.255 124.637 120.400 -0.031 0.000 2.291 235 K HA 0.275 4.595 4.320 0.000 0.000 0.242 235 K C 0.094 176.674 176.600 -0.033 0.000 1.098 235 K CA -0.234 56.039 56.287 -0.023 0.000 1.036 235 K CB 0.251 32.743 32.500 -0.013 0.000 1.655 235 K HN 0.743 nan 8.250 nan 0.000 0.432 236 E N 2.649 122.831 120.200 -0.030 0.000 2.414 236 E HA -0.033 4.317 4.350 0.000 0.000 0.263 236 E C 0.600 177.184 176.600 -0.027 0.000 1.000 236 E CA 0.109 56.496 56.400 -0.022 0.000 0.914 236 E CB 0.836 30.565 29.700 0.047 0.000 0.948 236 E HN 0.538 nan 8.360 nan 0.000 0.444 237 L N 2.993 124.161 121.223 -0.092 0.000 2.640 237 L HA 0.131 4.471 4.340 0.000 0.000 0.230 237 L C 0.020 176.838 176.870 -0.087 0.000 1.123 237 L CA -0.302 54.477 54.840 -0.101 0.000 0.900 237 L CB 0.035 42.005 42.059 -0.148 0.000 1.146 237 L HN 0.518 nan 8.230 nan 0.000 0.484 238 Y N 1.340 121.624 120.300 -0.028 0.000 2.712 238 Y HA 0.029 4.579 4.550 0.000 0.000 0.333 238 Y C 0.848 176.732 175.900 -0.026 0.000 1.225 238 Y CA -0.643 57.439 58.100 -0.029 0.000 1.499 238 Y CB 0.327 38.766 38.460 -0.035 0.000 1.288 238 Y HN -0.157 nan 8.280 nan 0.000 0.575 239 V N 2.918 122.936 119.914 0.173 0.000 2.715 239 V HA 0.300 4.420 4.120 0.000 0.000 0.299 239 V C -2.298 173.834 176.094 0.064 0.000 1.054 239 V CA -2.305 60.046 62.300 0.085 0.000 1.077 239 V CB 0.139 31.996 31.823 0.058 0.000 0.972 239 V HN 0.587 nan 8.190 nan 0.000 0.484 240 P HA 0.075 nan 4.420 nan 0.000 0.265 240 P C 0.927 178.232 177.300 0.008 0.000 1.187 240 P CA 0.169 63.280 63.100 0.018 0.000 0.766 240 P CB 0.374 32.083 31.700 0.014 0.000 0.820 241 E N 2.525 122.719 120.200 -0.010 0.000 2.267 241 E HA -0.279 4.071 4.350 0.000 0.000 0.197 241 E C 0.818 177.420 176.600 0.005 0.000 0.998 241 E CA 1.294 57.686 56.400 -0.014 0.000 0.830 241 E CB -0.557 29.125 29.700 -0.030 0.000 0.751 241 E HN 0.427 nan 8.360 nan 0.000 0.491 242 N N 1.194 119.898 118.700 0.007 0.000 2.353 242 N HA -0.038 4.702 4.740 0.000 0.000 0.185 242 N C 0.902 176.428 175.510 0.027 0.000 1.098 242 N CA 0.383 53.441 53.050 0.014 0.000 0.872 242 N CB 0.225 38.715 38.487 0.005 0.000 0.970 242 N HN 0.152 nan 8.380 nan 0.000 0.467 243 K N -0.310 120.107 120.400 0.029 0.000 2.358 243 K HA 0.200 4.520 4.320 0.000 0.000 0.197 243 K C 1.130 177.757 176.600 0.045 0.000 1.025 243 K CA -0.248 56.060 56.287 0.035 0.000 1.104 243 K CB 0.323 32.839 32.500 0.025 0.000 0.855 243 K HN -0.025 nan 8.250 nan 0.000 0.531 244 L N 0.900 122.153 121.223 0.050 0.000 2.056 244 L HA -0.140 4.200 4.340 0.000 0.000 0.207 244 L C 2.161 179.067 176.870 0.060 0.000 1.078 244 L CA 1.916 56.785 54.840 0.048 0.000 0.749 244 L CB -0.524 41.557 42.059 0.036 0.000 0.901 244 L HN 0.344 nan 8.230 nan 0.000 0.433 245 H N -0.669 118.404 119.070 0.004 0.000 2.321 245 H HA -0.136 4.420 4.556 0.000 0.000 0.300 245 H C 2.233 177.566 175.328 0.008 0.000 1.087 245 H CA 2.188 58.240 56.048 0.006 0.000 1.319 245 H CB 0.150 29.914 29.762 0.003 0.000 1.379 245 H HN 0.344 nan 8.280 nan 0.000 0.501 246 L N 0.659 121.923 121.223 0.069 0.000 2.013 246 L HA -0.221 4.119 4.340 0.000 0.000 0.212 246 L C 3.090 179.941 176.870 -0.032 0.000 1.073 246 L CA 1.659 56.510 54.840 0.017 0.000 0.753 246 L CB -0.548 41.538 42.059 0.046 0.000 0.890 246 L HN 0.300 nan 8.230 nan 0.000 0.432 247 A N -0.658 122.152 122.820 -0.017 0.000 1.930 247 A HA -0.162 4.158 4.320 0.000 0.000 0.217 247 A C 2.292 179.854 177.584 -0.038 0.000 1.175 247 A CA 1.371 53.398 52.037 -0.017 0.000 0.627 247 A CB -0.298 18.704 19.000 0.004 0.000 0.815 247 A HN 0.351 nan 8.150 nan 0.000 0.443 248 K N -0.746 119.612 120.400 -0.070 0.000 2.103 248 K HA -0.060 4.260 4.320 0.000 0.000 0.204 248 K C 1.965 178.500 176.600 -0.109 0.000 1.052 248 K CA 1.578 57.816 56.287 -0.082 0.000 0.945 248 K CB -0.441 32.000 32.500 -0.098 0.000 0.722 248 K HN 0.428 nan 8.250 nan 0.000 0.443 249 T N 1.575 116.025 114.554 -0.172 0.000 2.701 249 T HA -0.155 4.195 4.350 0.000 0.000 0.263 249 T C 1.574 176.235 174.700 -0.065 0.000 1.040 249 T CA 1.670 63.684 62.100 -0.144 0.000 1.147 249 T CB -0.362 68.393 68.868 -0.188 0.000 0.865 249 T HN 0.244 nan 8.240 nan 0.000 0.426 250 D N 1.456 121.827 120.400 -0.048 0.000 2.133 250 D HA -0.094 4.546 4.640 0.000 0.000 0.195 250 D C 2.218 178.512 176.300 -0.010 0.000 0.997 250 D CA 1.426 55.413 54.000 -0.020 0.000 0.840 250 D CB -0.410 40.382 40.800 -0.013 0.000 0.947 250 D HN 0.349 nan 8.370 nan 0.000 0.452 251 A N 0.540 123.353 122.820 -0.013 0.000 1.972 251 A HA -0.168 4.152 4.320 0.000 0.000 0.219 251 A C 2.085 179.676 177.584 0.012 0.000 1.169 251 A CA 1.424 53.463 52.037 0.004 0.000 0.635 251 A CB -0.463 18.540 19.000 0.005 0.000 0.810 251 A HN 0.177 nan 8.150 nan 0.000 0.446 252 E N -0.274 119.924 120.200 -0.004 0.000 2.153 252 E HA -0.131 4.219 4.350 0.000 0.000 0.194 252 E C 2.143 178.748 176.600 0.009 0.000 0.988 252 E CA 1.679 58.079 56.400 0.000 0.000 0.811 252 E CB -0.714 28.977 29.700 -0.015 0.000 0.746 252 E HN 0.808 nan 8.360 nan 0.000 0.466 253 T N -1.556 113.003 114.554 0.008 0.000 3.160 253 T HA 0.096 4.446 4.350 0.000 0.000 0.257 253 T C 0.999 175.715 174.700 0.027 0.000 1.147 253 T CA 0.059 62.167 62.100 0.014 0.000 1.064 253 T CB -0.180 68.694 68.868 0.010 0.000 0.949 253 T HN -0.106 nan 8.240 nan 0.000 0.526 254 L N 1.115 122.361 121.223 0.039 0.000 2.334 254 L HA 0.564 4.904 4.340 0.000 0.000 0.270 254 L C -2.215 174.700 176.870 0.075 0.000 1.018 254 L CA -2.976 51.903 54.840 0.065 0.000 0.811 254 L CB 1.214 43.322 42.059 0.082 0.000 1.271 254 L HN -0.079 nan 8.230 nan 0.000 0.443 255 P HA 0.219 nan 4.420 nan 0.000 0.270 255 P C -1.153 176.220 177.300 0.121 0.000 1.223 255 P CA -0.252 62.891 63.100 0.072 0.000 0.785 255 P CB 0.672 32.400 31.700 0.048 0.000 0.923 256 A N 1.350 124.211 122.820 0.069 0.000 2.423 256 A HA 0.762 5.082 4.320 0.000 0.000 0.304 256 A C -1.587 176.018 177.584 0.036 0.000 1.104 256 A CA -0.576 51.523 52.037 0.103 0.000 0.757 256 A CB 1.092 20.138 19.000 0.078 0.000 1.313 256 A HN 0.506 nan 8.150 nan 0.000 0.423 257 L N 0.617 121.899 121.223 0.097 0.000 2.406 257 L HA 0.515 4.855 4.340 0.000 0.000 0.272 257 L C -0.588 176.333 176.870 0.086 0.000 0.980 257 L CA -0.209 54.650 54.840 0.032 0.000 0.831 257 L CB 1.648 43.704 42.059 -0.005 0.000 1.253 257 L HN 0.691 nan 8.230 nan 0.000 0.406 258 K N 5.914 126.349 120.400 0.059 0.000 2.298 258 K HA 0.549 4.869 4.320 0.000 0.000 0.280 258 K C -0.467 176.194 176.600 0.101 0.000 1.032 258 K CA -0.170 56.171 56.287 0.090 0.000 0.958 258 K CB 0.935 33.476 32.500 0.069 0.000 0.978 258 K HN 0.696 nan 8.250 nan 0.000 0.472 259 I N -0.622 120.042 120.570 0.156 0.000 2.846 259 I HA 0.431 4.601 4.170 0.000 0.000 0.307 259 I C -0.306 175.941 176.117 0.216 0.000 1.053 259 I CA -1.225 60.158 61.300 0.137 0.000 1.050 259 I CB 1.888 39.951 38.000 0.105 0.000 1.239 259 I HN 0.528 nan 8.210 nan 0.000 0.439 260 N N 2.639 121.424 118.700 0.142 0.000 2.495 260 N HA 0.246 4.986 4.740 0.000 0.000 0.294 260 N C 0.474 176.011 175.510 0.045 0.000 1.276 260 N CA -0.606 52.554 53.050 0.185 0.000 0.973 260 N CB 0.536 39.092 38.487 0.115 0.000 1.143 260 N HN 0.812 nan 8.380 nan 0.000 0.589 261 K N -0.821 119.649 120.400 0.116 0.000 2.026 261 K HA -0.070 4.250 4.320 0.000 0.000 0.208 261 K C 1.435 178.019 176.600 -0.027 0.000 1.048 261 K CA 1.243 57.530 56.287 -0.000 0.000 0.929 261 K CB -0.317 32.307 32.500 0.206 0.000 0.713 261 K HN 0.363 nan 8.250 nan 0.000 0.439 262 V N 2.059 121.980 119.914 0.010 0.000 2.358 262 V HA -0.242 3.878 4.120 0.000 0.000 0.246 262 V C 1.739 177.904 176.094 0.119 0.000 1.047 262 V CA 2.013 64.318 62.300 0.009 0.000 1.035 262 V CB -0.535 31.251 31.823 -0.061 0.000 0.658 262 V HN 0.385 nan 8.190 nan 0.000 0.452 263 D N -0.302 120.182 120.400 0.139 0.000 2.133 263 D HA -0.247 4.393 4.640 0.000 0.000 0.195 263 D C 2.019 178.444 176.300 0.208 0.000 0.997 263 D CA 1.727 55.854 54.000 0.211 0.000 0.840 263 D CB -0.259 40.593 40.800 0.086 0.000 0.947 263 D HN 0.393 nan 8.370 nan 0.000 0.452 264 M N 0.794 120.410 119.600 0.026 0.000 2.159 264 M HA -0.149 4.331 4.480 0.000 0.000 0.263 264 M C 1.930 178.337 176.300 0.178 0.000 1.063 264 M CA 1.482 56.776 55.300 -0.010 0.000 1.110 264 M CB -0.203 32.138 32.600 -0.432 0.000 1.374 264 M HN -0.074 nan 8.290 nan 0.000 0.411 265 Q N -1.520 118.372 119.800 0.152 0.000 2.124 265 Q HA -0.210 4.130 4.340 0.000 0.000 0.202 265 Q C 1.920 177.918 176.000 -0.002 0.000 0.977 265 Q CA 2.228 58.065 55.803 0.056 0.000 0.850 265 Q CB -0.447 28.169 28.738 -0.204 0.000 0.901 265 Q HN 0.691 nan 8.270 nan 0.000 0.429 266 W N -0.174 121.208 121.300 0.136 0.000 2.388 266 W HA -0.142 4.518 4.660 0.000 0.000 0.294 266 W C 2.124 178.705 176.519 0.103 0.000 1.212 266 W CA 0.312 57.741 57.345 0.140 0.000 1.271 266 W CB -0.140 29.454 29.460 0.223 0.000 1.126 266 W HN -0.074 nan 8.180 nan 0.000 0.535 267 V N 0.331 120.462 119.914 0.361 0.000 2.332 267 V HA -0.376 3.744 4.120 0.000 0.000 0.248 267 V C 2.247 178.373 176.094 0.054 0.000 1.055 267 V CA 2.296 64.694 62.300 0.163 0.000 1.038 267 V CB -1.005 30.926 31.823 0.181 0.000 0.651 267 V HN 0.302 nan 8.190 nan 0.000 0.450 268 Q N -0.228 119.643 119.800 0.118 0.000 2.050 268 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 268 Q C 2.305 178.413 176.000 0.181 0.000 0.980 268 Q CA 2.204 58.077 55.803 0.117 0.000 0.840 268 Q CB -0.124 28.752 28.738 0.231 0.000 0.898 268 Q HN 0.493 nan 8.270 nan 0.000 0.424 269 V N 1.373 121.422 119.914 0.224 0.000 2.250 269 V HA -0.343 3.777 4.120 0.000 0.000 0.250 269 V C 2.433 178.771 176.094 0.407 0.000 1.060 269 V CA 2.024 64.563 62.300 0.399 0.000 1.030 269 V CB -0.649 31.425 31.823 0.418 0.000 0.643 269 V HN 0.415 nan 8.190 nan 0.000 0.445 270 L N -0.293 121.038 121.223 0.181 0.000 2.017 270 L HA -0.170 4.170 4.340 0.000 0.000 0.208 270 L C 2.735 179.556 176.870 -0.081 0.000 1.073 270 L CA 1.625 56.472 54.840 0.012 0.000 0.745 270 L CB -0.824 41.099 42.059 -0.227 0.000 0.894 270 L HN 0.379 nan 8.230 nan 0.000 0.432 271 A N -0.102 122.591 122.820 -0.212 0.000 1.908 271 A HA -0.234 4.086 4.320 0.000 0.000 0.218 271 A C 2.097 179.430 177.584 -0.419 0.000 1.181 271 A CA 1.815 53.524 52.037 -0.548 0.000 0.627 271 A CB -0.460 17.891 19.000 -1.081 0.000 0.818 271 A HN 0.497 nan 8.150 nan 0.000 0.445 272 E N -1.893 118.226 120.200 -0.134 0.000 2.427 272 E HA 0.218 4.568 4.350 0.000 0.000 0.196 272 E C 1.130 177.598 176.600 -0.220 0.000 1.028 272 E CA 0.330 56.708 56.400 -0.037 0.000 0.864 272 E CB -0.091 29.703 29.700 0.156 0.000 0.813 272 E HN 0.798 nan 8.360 nan 0.000 0.514 273 G N 0.532 109.261 108.800 -0.119 0.000 2.144 273 G HA2 -0.235 3.725 3.960 0.000 0.000 0.218 273 G HA3 -0.235 3.725 3.960 0.000 0.000 0.218 273 G C 0.364 175.240 174.900 -0.040 0.000 0.988 273 G CA 0.060 45.098 45.100 -0.104 0.000 0.659 273 G HN 0.326 nan 8.290 nan 0.000 0.522 274 W N 0.203 121.604 121.300 0.167 0.000 2.392 274 W HA 0.348 5.008 4.660 -0.000 0.000 0.279 274 W C 2.309 178.999 176.519 0.284 0.000 1.225 274 W CA 1.242 58.719 57.345 0.220 0.000 1.233 274 W CB 0.059 29.716 29.460 0.329 0.000 1.122 274 W HN 0.635 nan 8.180 nan 0.000 0.561 275 A N -0.187 122.930 122.820 0.495 0.000 2.507 275 A HA 0.233 4.553 4.320 0.000 0.000 0.270 275 A C 0.544 178.250 177.584 0.203 0.000 1.318 275 A CA -0.138 52.145 52.037 0.410 0.000 0.924 275 A CB -0.850 18.357 19.000 0.345 0.000 1.061 275 A HN -0.080 nan 8.150 nan 0.000 0.516 276 T N 3.183 117.824 114.554 0.145 0.000 2.867 276 T HA 0.145 4.495 4.350 0.000 0.000 0.290 276 T C -1.616 173.131 174.700 0.078 0.000 1.025 276 T CA 0.370 62.514 62.100 0.072 0.000 1.146 276 T CB 0.544 69.434 68.868 0.037 0.000 1.024 276 T HN 0.330 nan 8.240 nan 0.000 0.519 277 P HA 0.237 nan 4.420 nan 0.000 0.259 277 P C -0.107 177.203 177.300 0.017 0.000 1.530 277 P CA -0.464 62.652 63.100 0.026 0.000 1.022 277 P CB 0.099 31.809 31.700 0.017 0.000 1.514 278 L N 1.555 122.792 121.223 0.025 0.000 2.559 278 L HA -0.015 4.325 4.340 0.000 0.000 0.282 278 L C 1.567 178.420 176.870 -0.028 0.000 1.232 278 L CA 0.950 55.789 54.840 -0.002 0.000 0.885 278 L CB -0.499 41.557 42.059 -0.006 0.000 1.131 278 L HN 0.002 nan 8.230 nan 0.000 0.498 279 N N 1.811 120.489 118.700 -0.037 0.000 2.353 279 N HA 0.177 4.917 4.740 0.000 0.000 0.185 279 N C 0.618 176.082 175.510 -0.077 0.000 1.098 279 N CA 0.774 53.796 53.050 -0.046 0.000 0.872 279 N CB 1.006 39.475 38.487 -0.030 0.000 0.970 279 N HN 0.799 nan 8.380 nan 0.000 0.467 280 G N -0.385 108.350 108.800 -0.109 0.000 2.452 280 G HA2 0.164 4.124 3.960 0.000 0.000 0.224 280 G HA3 0.164 4.124 3.960 0.000 0.000 0.224 280 G C -1.476 173.289 174.900 -0.224 0.000 1.208 280 G CA -0.912 44.073 45.100 -0.193 0.000 0.946 280 G HN -0.007 nan 8.290 nan 0.000 0.481 281 F N 1.526 121.445 119.950 -0.051 0.000 2.506 281 F HA 0.481 5.008 4.527 0.000 0.000 0.351 281 F C 1.581 177.361 175.800 -0.033 0.000 1.136 281 F CA 0.046 58.009 58.000 -0.062 0.000 1.298 281 F CB 0.770 39.719 39.000 -0.085 0.000 1.145 281 F HN 0.132 nan 8.300 nan 0.000 0.593 282 M N 3.881 123.581 119.600 0.166 0.000 2.252 282 M HA 0.087 4.567 4.480 0.000 0.000 0.348 282 M C 0.402 176.795 176.300 0.155 0.000 1.334 282 M CA 0.649 56.020 55.300 0.119 0.000 1.071 282 M CB 0.412 33.089 32.600 0.130 0.000 1.763 282 M HN 0.552 nan 8.290 nan 0.000 0.452 283 R N 1.491 122.008 120.500 0.027 0.000 2.580 283 R HA 0.070 4.410 4.340 0.000 0.000 0.267 283 R C 1.129 177.131 176.300 -0.497 0.000 1.125 283 R CA -0.496 55.523 56.100 -0.135 0.000 1.188 283 R CB 0.431 30.677 30.300 -0.089 0.000 1.155 283 R HN 0.719 nan 8.270 nan 0.000 0.586 284 E N 1.576 121.160 120.200 -1.027 0.000 2.070 284 E HA -0.285 4.065 4.350 0.000 0.000 0.197 284 E C 1.975 178.388 176.600 -0.312 0.000 1.004 284 E CA 1.859 57.630 56.400 -1.047 0.000 0.805 284 E CB 0.090 29.324 29.700 -0.775 0.000 0.744 284 E HN 0.496 nan 8.360 nan 0.000 0.451 285 R N 0.266 120.650 120.500 -0.192 0.000 2.096 285 R HA -0.157 4.183 4.340 0.000 0.000 0.235 285 R C 1.854 178.146 176.300 -0.014 0.000 1.127 285 R CA 1.796 57.856 56.100 -0.067 0.000 0.968 285 R CB -0.324 29.951 30.300 -0.041 0.000 0.861 285 R HN 0.090 nan 8.270 nan 0.000 0.440 286 E N 0.207 120.399 120.200 -0.013 0.000 2.072 286 E HA -0.178 4.172 4.350 0.000 0.000 0.191 286 E C 1.659 178.300 176.600 0.070 0.000 0.985 286 E CA 1.314 57.733 56.400 0.031 0.000 0.801 286 E CB -0.334 29.383 29.700 0.028 0.000 0.750 286 E HN 0.392 nan 8.360 nan 0.000 0.452 287 Y N 1.057 121.316 120.300 -0.069 0.000 2.145 287 Y HA -0.200 4.350 4.550 -0.000 0.000 0.286 287 Y C 1.724 177.615 175.900 -0.016 0.000 1.145 287 Y CA 1.446 59.531 58.100 -0.025 0.000 1.148 287 Y CB -0.261 38.226 38.460 0.044 0.000 0.981 287 Y HN -0.013 nan 8.280 nan 0.000 0.507 288 L N -0.232 120.960 121.223 -0.053 0.000 2.017 288 L HA -0.284 4.056 4.340 0.000 0.000 0.208 288 L C 2.564 179.387 176.870 -0.077 0.000 1.073 288 L CA 1.804 56.596 54.840 -0.080 0.000 0.745 288 L CB -0.704 41.339 42.059 -0.027 0.000 0.894 288 L HN 0.279 nan 8.230 nan 0.000 0.432 289 Q N -0.689 119.114 119.800 0.005 0.000 2.061 289 Q HA -0.280 4.060 4.340 0.000 0.000 0.204 289 Q C 2.551 178.569 176.000 0.030 0.000 0.984 289 Q CA 2.202 58.083 55.803 0.131 0.000 0.846 289 Q CB -0.392 28.465 28.738 0.198 0.000 0.902 289 Q HN 0.771 nan 8.270 nan 0.000 0.421 290 C N -0.683 118.593 119.300 -0.040 0.000 2.467 290 C HA 0.054 4.514 4.460 0.000 0.000 0.279 290 C C 2.282 177.156 174.990 -0.193 0.000 1.347 290 C CA -0.202 58.770 59.018 -0.077 0.000 1.748 290 C CB -0.828 26.871 27.740 -0.069 0.000 1.977 290 C HN 0.345 nan 8.230 nan 0.000 0.501 291 L N 0.867 121.903 121.223 -0.311 0.000 2.046 291 L HA -0.060 4.280 4.340 0.000 0.000 0.208 291 L C 2.842 179.394 176.870 -0.529 0.000 1.077 291 L CA 1.962 56.533 54.840 -0.449 0.000 0.747 291 L CB -1.264 40.426 42.059 -0.614 0.000 0.896 291 L HN 0.493 nan 8.230 nan 0.000 0.432 292 H N -2.972 115.777 119.070 -0.535 0.000 2.486 292 H HA 0.098 4.654 4.556 -0.000 0.000 0.287 292 H C 1.313 176.220 175.328 -0.701 0.000 1.010 292 H CA 1.078 56.672 56.048 -0.758 0.000 1.324 292 H CB 0.501 29.540 29.762 -1.206 0.000 1.446 292 H HN 0.263 nan 8.280 nan 0.000 0.537 293 F N -0.211 119.758 119.950 0.032 0.000 2.784 293 F HA 0.182 4.709 4.527 0.000 0.000 0.323 293 F C 0.216 176.000 175.800 -0.026 0.000 1.085 293 F CA -0.465 57.537 58.000 0.003 0.000 1.196 293 F CB 0.515 39.519 39.000 0.006 0.000 1.053 293 F HN -0.170 nan 8.300 nan 0.000 0.578 294 D N -0.044 120.395 120.400 0.066 0.000 3.041 294 D HA -0.195 4.445 4.640 0.000 0.000 0.220 294 D C -0.573 175.761 176.300 0.056 0.000 1.157 294 D CA 0.617 54.629 54.000 0.019 0.000 0.876 294 D CB -1.563 39.234 40.800 -0.005 0.000 1.107 294 D HN 0.248 nan 8.370 nan 0.000 0.422 295 C N -0.209 119.153 119.300 0.103 0.000 2.985 295 C HA 0.553 5.013 4.460 0.000 0.000 0.314 295 C C 0.061 175.109 174.990 0.097 0.000 1.215 295 C CA -1.059 58.012 59.018 0.088 0.000 1.414 295 C CB 1.714 29.500 27.740 0.077 0.000 1.842 295 C HN 0.193 nan 8.230 nan 0.000 0.477 296 L N 2.703 123.966 121.223 0.066 0.000 2.326 296 L HA 0.400 4.740 4.340 0.000 0.000 0.278 296 L C 0.420 177.311 176.870 0.034 0.000 1.092 296 L CA -0.019 54.854 54.840 0.055 0.000 0.810 296 L CB 0.765 42.850 42.059 0.044 0.000 1.153 296 L HN 0.692 nan 8.230 nan 0.000 0.439 297 L N 0.627 121.865 121.223 0.025 0.000 2.781 297 L HA 0.194 4.534 4.340 0.000 0.000 0.245 297 L C -0.144 176.717 176.870 -0.016 0.000 1.118 297 L CA -0.158 54.675 54.840 -0.011 0.000 0.918 297 L CB 0.396 42.428 42.059 -0.046 0.000 1.246 297 L HN 0.556 nan 8.230 nan 0.000 0.526 298 D N 2.354 122.752 120.400 -0.003 0.000 2.342 298 D HA 0.237 4.877 4.640 0.000 0.000 0.260 298 D C 1.055 177.351 176.300 -0.008 0.000 1.278 298 D CA 0.783 54.779 54.000 -0.007 0.000 0.910 298 D CB 0.950 41.748 40.800 -0.002 0.000 1.079 298 D HN 0.280 nan 8.370 nan 0.000 0.496 299 G N 2.182 110.974 108.800 -0.013 0.000 2.314 299 G HA2 0.117 4.077 3.960 0.000 0.000 0.292 299 G HA3 0.117 4.077 3.960 0.000 0.000 0.292 299 G C 0.564 175.458 174.900 -0.011 0.000 1.059 299 G CA 0.159 45.251 45.100 -0.012 0.000 0.982 299 G HN 1.041 nan 8.290 nan 0.000 0.505 300 G N -2.906 105.885 108.800 -0.015 0.000 2.334 300 G HA2 0.448 4.408 3.960 0.000 0.000 0.566 300 G HA3 0.448 4.408 3.960 0.000 0.000 0.566 300 G C -0.918 173.974 174.900 -0.013 0.000 1.413 300 G CA -0.082 45.010 45.100 -0.013 0.000 0.993 300 G HN 1.442 nan 8.290 nan 0.000 0.642 301 V N 1.147 121.053 119.914 -0.012 0.000 2.378 301 V HA 0.729 4.849 4.120 0.000 0.000 0.288 301 V C 0.155 176.251 176.094 0.002 0.000 1.016 301 V CA -0.576 61.718 62.300 -0.009 0.000 0.840 301 V CB 1.346 33.157 31.823 -0.020 0.000 0.994 301 V HN 0.814 nan 8.190 nan 0.000 0.431 302 I N 4.305 124.885 120.570 0.016 0.000 2.533 302 I HA 0.435 4.605 4.170 0.000 0.000 0.290 302 I C 0.098 176.239 176.117 0.041 0.000 1.056 302 I CA -0.507 60.809 61.300 0.026 0.000 1.057 302 I CB 1.725 39.745 38.000 0.033 0.000 1.240 302 I HN 0.632 nan 8.210 nan 0.000 0.423 303 N N 6.967 125.690 118.700 0.038 0.000 2.454 303 N HA 0.110 4.850 4.740 0.000 0.000 0.260 303 N C -1.457 174.107 175.510 0.090 0.000 1.218 303 N CA 0.439 53.518 53.050 0.049 0.000 0.904 303 N CB 0.796 39.299 38.487 0.027 0.000 1.065 303 N HN 0.501 nan 8.380 nan 0.000 0.462 304 L N 3.347 124.621 121.223 0.085 0.000 2.676 304 L HA 0.159 4.499 4.340 0.000 0.000 0.262 304 L C 0.379 177.268 176.870 0.032 0.000 0.965 304 L CA -0.101 54.804 54.840 0.108 0.000 0.920 304 L CB 1.017 43.134 42.059 0.096 0.000 1.260 304 L HN 0.546 nan 8.230 nan 0.000 0.422 305 S N 2.330 118.040 115.700 0.017 0.000 2.539 305 S HA 0.343 4.813 4.470 0.000 0.000 0.221 305 S C 0.259 174.753 174.600 -0.178 0.000 0.987 305 S CA 0.368 58.526 58.200 -0.069 0.000 0.929 305 S CB 0.146 63.314 63.200 -0.053 0.000 0.832 305 S HN 0.722 nan 8.310 nan 0.000 0.492 306 V N -1.356 118.415 119.914 -0.237 0.000 2.656 306 V HA 0.711 4.831 4.120 0.000 0.000 0.307 306 V C -3.424 172.443 176.094 -0.378 0.000 1.051 306 V CA -2.978 59.088 62.300 -0.390 0.000 0.893 306 V CB 1.326 32.809 31.823 -0.567 0.000 0.999 306 V HN -0.125 nan 8.190 nan 0.000 0.426 307 P HA 0.352 nan 4.420 nan 0.000 0.267 307 P C -0.476 176.564 177.300 -0.433 0.000 1.209 307 P CA 0.367 63.370 63.100 -0.162 0.000 0.763 307 P CB 0.275 32.020 31.700 0.076 0.000 0.816 308 I N 4.552 124.904 120.570 -0.364 0.000 2.412 308 I HA 0.238 4.408 4.170 0.000 0.000 0.279 308 I C 0.198 176.266 176.117 -0.082 0.000 1.063 308 I CA -0.751 60.266 61.300 -0.472 0.000 1.193 308 I CB 0.635 38.402 38.000 -0.388 0.000 1.370 308 I HN 0.101 nan 8.210 nan 0.000 0.479 309 V N 3.469 123.293 119.914 -0.150 0.000 3.040 309 V HA 0.653 4.773 4.120 0.000 0.000 0.312 309 V C -1.032 174.824 176.094 -0.396 0.000 1.115 309 V CA -1.049 61.163 62.300 -0.147 0.000 0.998 309 V CB 2.653 34.273 31.823 -0.340 0.000 1.042 309 V HN 0.428 nan 8.190 nan 0.000 0.433 310 L N 3.073 123.931 121.223 -0.609 0.000 2.319 310 L HA 0.764 5.104 4.340 0.000 0.000 0.281 310 L C 0.409 176.991 176.870 -0.480 0.000 1.005 310 L CA 0.262 54.660 54.840 -0.737 0.000 0.828 310 L CB 1.633 43.049 42.059 -1.073 0.000 1.227 310 L HN 1.150 nan 8.230 nan 0.000 0.415 311 T N 2.254 116.592 114.554 -0.359 0.000 2.899 311 T HA 0.912 5.262 4.350 0.000 0.000 0.284 311 T C -0.095 174.532 174.700 -0.122 0.000 1.004 311 T CA -0.170 61.773 62.100 -0.261 0.000 1.043 311 T CB 1.634 70.400 68.868 -0.169 0.000 1.013 311 T HN 0.963 nan 8.240 nan 0.000 0.518 312 A N 1.645 124.462 122.820 -0.004 0.000 2.572 312 A HA 0.779 5.099 4.320 0.000 0.000 0.295 312 A C 0.296 177.988 177.584 0.179 0.000 1.072 312 A CA -0.799 51.286 52.037 0.079 0.000 0.691 312 A CB 1.185 20.269 19.000 0.139 0.000 1.291 312 A HN 1.266 nan 8.150 nan 0.000 0.404 313 T N -1.690 112.944 114.554 0.133 0.000 2.847 313 T HA 0.346 4.696 4.350 0.000 0.000 0.279 313 T C 1.042 175.875 174.700 0.221 0.000 0.984 313 T CA 0.480 62.690 62.100 0.183 0.000 0.988 313 T CB 0.529 69.453 68.868 0.094 0.000 1.040 313 T HN 0.781 nan 8.240 nan 0.000 0.528 314 H N -0.008 119.182 119.070 0.200 0.000 2.352 314 H HA -0.090 4.466 4.556 0.000 0.000 0.299 314 H C 2.154 177.430 175.328 -0.088 0.000 1.097 314 H CA 2.491 58.590 56.048 0.085 0.000 1.311 314 H CB -0.112 29.750 29.762 0.167 0.000 1.377 314 H HN 0.911 nan 8.280 nan 0.000 0.504 315 E N -0.326 119.816 120.200 -0.096 0.000 2.051 315 E HA -0.193 4.157 4.350 0.000 0.000 0.192 315 E C 1.621 178.087 176.600 -0.223 0.000 0.991 315 E CA 1.443 57.737 56.400 -0.177 0.000 0.799 315 E CB -0.001 29.655 29.700 -0.073 0.000 0.748 315 E HN 0.521 nan 8.360 nan 0.000 0.449 316 D N 0.448 120.754 120.400 -0.157 0.000 2.116 316 D HA -0.216 4.424 4.640 0.000 0.000 0.193 316 D C 1.908 178.040 176.300 -0.280 0.000 0.998 316 D CA 1.626 55.524 54.000 -0.170 0.000 0.836 316 D CB -0.292 40.461 40.800 -0.079 0.000 0.951 316 D HN 0.142 nan 8.370 nan 0.000 0.449 317 K N 1.168 121.332 120.400 -0.393 0.000 2.032 317 K HA -0.205 4.115 4.320 0.000 0.000 0.209 317 K C 1.957 178.054 176.600 -0.839 0.000 1.048 317 K CA 1.526 57.301 56.287 -0.853 0.000 0.927 317 K CB -0.227 31.592 32.500 -1.136 0.000 0.712 317 K HN -0.126 nan 8.250 nan 0.000 0.441 318 E N 0.320 120.109 120.200 -0.685 0.000 2.049 318 E HA -0.200 4.150 4.350 0.000 0.000 0.198 318 E C 2.134 178.499 176.600 -0.391 0.000 1.007 318 E CA 1.807 57.882 56.400 -0.541 0.000 0.809 318 E CB -0.141 29.271 29.700 -0.480 0.000 0.749 318 E HN 0.367 nan 8.360 nan 0.000 0.450 319 R N -0.462 119.839 120.500 -0.331 0.000 2.075 319 R HA -0.037 4.303 4.340 0.000 0.000 0.232 319 R C 1.938 178.095 176.300 -0.239 0.000 1.126 319 R CA 1.252 57.206 56.100 -0.243 0.000 0.963 319 R CB -0.061 30.118 30.300 -0.203 0.000 0.858 319 R HN 0.222 nan 8.270 nan 0.000 0.435 320 L N -0.352 120.691 121.223 -0.299 0.000 2.513 320 L HA 0.144 4.484 4.340 0.000 0.000 0.222 320 L C 0.188 176.997 176.870 -0.101 0.000 1.096 320 L CA -0.290 54.424 54.840 -0.211 0.000 0.857 320 L CB 0.082 41.939 42.059 -0.337 0.000 1.026 320 L HN 0.126 nan 8.230 nan 0.000 0.469 321 D N 0.374 120.537 120.400 -0.395 0.000 2.434 321 D HA 0.287 4.927 4.640 0.000 0.000 0.252 321 D C 1.110 177.335 176.300 -0.124 0.000 1.185 321 D CA 1.484 55.265 54.000 -0.364 0.000 0.886 321 D CB 0.562 40.969 40.800 -0.655 0.000 1.148 321 D HN 0.295 nan 8.370 nan 0.000 0.483 322 G N 2.606 111.414 108.800 0.013 0.000 2.218 322 G HA2 -0.249 3.711 3.960 0.000 0.000 0.216 322 G HA3 -0.249 3.711 3.960 0.000 0.000 0.216 322 G C 0.445 175.380 174.900 0.058 0.000 0.994 322 G CA -0.067 45.044 45.100 0.018 0.000 0.637 322 G HN 0.675 nan 8.290 nan 0.000 0.505 323 C N 2.502 121.867 119.300 0.107 0.000 2.585 323 C HA 0.528 4.988 4.460 0.000 0.000 0.406 323 C C 2.325 177.413 174.990 0.162 0.000 1.312 323 C CA 0.808 59.915 59.018 0.148 0.000 1.924 323 C CB 0.585 28.463 27.740 0.230 0.000 2.578 323 C HN 0.704 nan 8.230 nan 0.000 0.580 324 T N -0.226 114.393 114.554 0.109 0.000 3.067 324 T HA 0.328 4.678 4.350 0.000 0.000 0.261 324 T C 0.373 175.109 174.700 0.060 0.000 1.110 324 T CA 0.759 62.905 62.100 0.078 0.000 1.113 324 T CB 0.097 68.993 68.868 0.048 0.000 0.917 324 T HN 1.091 nan 8.240 nan 0.000 0.499 325 A N 0.741 123.614 122.820 0.090 0.000 2.594 325 A HA 0.653 4.973 4.320 0.000 0.000 0.296 325 A C -1.429 176.235 177.584 0.134 0.000 1.061 325 A CA -1.296 50.750 52.037 0.016 0.000 0.689 325 A CB 0.853 19.847 19.000 -0.010 0.000 1.280 325 A HN 0.653 nan 8.150 nan 0.000 0.406 326 F N -0.573 119.393 119.950 0.025 0.000 2.668 326 F HA 0.903 5.430 4.527 0.000 0.000 0.309 326 F C -0.121 175.695 175.800 0.027 0.000 1.117 326 F CA -0.781 57.234 58.000 0.025 0.000 0.951 326 F CB 1.132 40.149 39.000 0.029 0.000 1.323 326 F HN 1.049 nan 8.300 nan 0.000 0.451 327 A N 2.090 125.067 122.820 0.262 0.000 2.293 327 A HA 0.760 5.080 4.320 0.000 0.000 0.302 327 A C -1.308 176.426 177.584 0.250 0.000 1.119 327 A CA -0.594 51.538 52.037 0.158 0.000 0.823 327 A CB 0.778 19.845 19.000 0.113 0.000 1.097 327 A HN 0.663 nan 8.150 nan 0.000 0.491 328 L N 1.731 123.053 121.223 0.166 0.000 2.309 328 L HA 0.534 4.874 4.340 0.000 0.000 0.282 328 L C 0.162 177.124 176.870 0.154 0.000 1.036 328 L CA 0.343 55.292 54.840 0.182 0.000 0.806 328 L CB 1.053 43.212 42.059 0.166 0.000 1.220 328 L HN 0.729 nan 8.230 nan 0.000 0.429 329 M N 3.460 123.154 119.600 0.158 0.000 2.321 329 M HA 0.348 4.828 4.480 0.000 0.000 0.315 329 M C -1.785 174.648 176.300 0.220 0.000 1.052 329 M CA -0.711 54.678 55.300 0.149 0.000 0.936 329 M CB 2.127 34.789 32.600 0.103 0.000 1.639 329 M HN 0.478 nan 8.290 nan 0.000 0.433 330 Y N 2.686 123.021 120.300 0.058 0.000 2.346 330 Y HA 0.272 4.822 4.550 -0.000 0.000 0.332 330 Y C -0.338 175.592 175.900 0.050 0.000 0.985 330 Y CA -0.747 57.391 58.100 0.064 0.000 1.112 330 Y CB 1.028 39.533 38.460 0.076 0.000 1.170 330 Y HN 0.857 nan 8.280 nan 0.000 0.447 331 E N 4.285 124.232 120.200 -0.421 0.000 2.320 331 E HA -0.247 4.103 4.350 0.000 0.000 0.234 331 E C 0.997 177.505 176.600 -0.153 0.000 1.183 331 E CA 0.928 57.108 56.400 -0.367 0.000 0.713 331 E CB -1.316 28.055 29.700 -0.548 0.000 1.226 331 E HN 1.290 nan 8.360 nan 0.000 0.382 332 G N 0.258 109.017 108.800 -0.068 0.000 2.189 332 G HA2 -0.394 3.566 3.960 0.000 0.000 0.267 332 G HA3 -0.394 3.566 3.960 0.000 0.000 0.267 332 G C 0.220 175.116 174.900 -0.006 0.000 0.975 332 G CA 0.648 45.732 45.100 -0.026 0.000 0.644 332 G HN 0.365 nan 8.290 nan 0.000 0.537 333 R N 0.161 120.663 120.500 0.003 0.000 2.514 333 R HA 0.551 4.891 4.340 0.000 0.000 0.301 333 R C 0.033 176.371 176.300 0.063 0.000 0.962 333 R CA -0.932 55.184 56.100 0.027 0.000 0.882 333 R CB 0.687 30.999 30.300 0.020 0.000 1.143 333 R HN 0.243 nan 8.270 nan 0.000 0.452 334 R N 2.744 123.276 120.500 0.053 0.000 2.248 334 R HA 0.095 4.435 4.340 0.000 0.000 0.328 334 R C 1.052 177.392 176.300 0.066 0.000 1.067 334 R CA -0.165 55.974 56.100 0.064 0.000 0.924 334 R CB 1.059 31.387 30.300 0.047 0.000 1.013 334 R HN 0.530 nan 8.270 nan 0.000 0.454 335 V N -0.667 119.299 119.914 0.086 0.000 3.645 335 V HA 0.555 4.675 4.120 0.000 0.000 0.275 335 V C 0.353 176.490 176.094 0.072 0.000 1.356 335 V CA 0.400 62.749 62.300 0.083 0.000 1.051 335 V CB 0.453 32.339 31.823 0.105 0.000 0.828 335 V HN 0.650 nan 8.190 nan 0.000 0.441 336 A N 0.045 122.905 122.820 0.066 0.000 2.605 336 A HA 0.800 5.120 4.320 0.000 0.000 0.294 336 A C -1.418 176.176 177.584 0.016 0.000 1.062 336 A CA -0.550 51.513 52.037 0.043 0.000 0.682 336 A CB 1.248 20.284 19.000 0.059 0.000 1.278 336 A HN 0.273 nan 8.150 nan 0.000 0.410 337 I N 1.381 121.937 120.570 -0.022 0.000 2.362 337 I HA 0.374 4.544 4.170 0.000 0.000 0.289 337 I C -0.861 175.167 176.117 -0.149 0.000 0.994 337 I CA -0.680 60.573 61.300 -0.077 0.000 1.158 337 I CB 1.656 39.623 38.000 -0.055 0.000 1.315 337 I HN 0.538 nan 8.210 nan 0.000 0.451 338 L N 8.029 129.056 121.223 -0.328 0.000 2.255 338 L HA 0.453 4.793 4.340 0.000 0.000 0.289 338 L C -0.069 176.545 176.870 -0.426 0.000 1.046 338 L CA 0.114 54.703 54.840 -0.418 0.000 0.816 338 L CB 0.164 41.825 42.059 -0.663 0.000 1.197 338 L HN 0.501 nan 8.230 nan 0.000 0.427 339 R N 3.608 123.980 120.500 -0.214 0.000 2.643 339 R HA 0.399 4.739 4.340 0.000 0.000 0.272 339 R C -0.064 176.185 176.300 -0.085 0.000 0.995 339 R CA -0.828 55.194 56.100 -0.129 0.000 1.032 339 R CB 0.698 30.955 30.300 -0.071 0.000 1.126 339 R HN 0.721 nan 8.270 nan 0.000 0.505 340 N N -0.073 118.607 118.700 -0.033 0.000 2.688 340 N HA -0.147 4.593 4.740 0.000 0.000 0.258 340 N C -2.667 172.850 175.510 0.012 0.000 1.016 340 N CA -0.163 52.890 53.050 0.005 0.000 0.747 340 N CB -1.078 37.411 38.487 0.004 0.000 0.895 340 N HN 0.341 nan 8.380 nan 0.000 0.543 341 P HA 0.060 nan 4.420 nan 0.000 0.272 341 P C -0.394 176.931 177.300 0.042 0.000 1.223 341 P CA 0.162 63.264 63.100 0.005 0.000 0.784 341 P CB 0.666 32.435 31.700 0.116 0.000 0.923 342 E N 1.628 121.817 120.200 -0.019 0.000 2.275 342 E HA 0.469 4.819 4.350 0.000 0.000 0.270 342 E C -1.555 175.096 176.600 0.084 0.000 0.882 342 E CA -0.721 55.752 56.400 0.121 0.000 0.758 342 E CB 0.827 30.621 29.700 0.157 0.000 1.195 342 E HN 0.092 nan 8.360 nan 0.000 0.419 343 F N 3.422 123.498 119.950 0.210 0.000 2.404 343 F HA 0.554 5.081 4.527 0.000 0.000 0.339 343 F C -0.245 175.829 175.800 0.456 0.000 1.105 343 F CA -0.572 57.547 58.000 0.197 0.000 1.087 343 F CB 0.894 39.864 39.000 -0.048 0.000 1.143 343 F HN 0.477 nan 8.300 nan 0.000 0.491 344 F N -1.506 118.723 119.950 0.464 0.000 2.662 344 F HA 0.576 5.103 4.527 -0.000 0.000 0.312 344 F C -0.803 175.161 175.800 0.274 0.000 1.113 344 F CA -1.738 56.489 58.000 0.377 0.000 0.951 344 F CB 0.765 39.872 39.000 0.179 0.000 1.344 344 F HN 0.354 nan 8.300 nan 0.000 0.462 345 E N 0.860 121.141 120.200 0.135 0.000 2.384 345 E HA -0.023 4.327 4.350 0.000 0.000 0.266 345 E C 0.335 176.891 176.600 -0.074 0.000 1.012 345 E CA 0.290 56.553 56.400 -0.228 0.000 0.901 345 E CB 0.741 30.330 29.700 -0.185 0.000 0.967 345 E HN 0.918 nan 8.360 nan 0.000 0.435 346 H N 4.331 123.224 119.070 -0.295 0.000 2.357 346 H HA -0.012 4.544 4.556 0.000 0.000 0.301 346 H C 0.116 175.446 175.328 0.004 0.000 1.082 346 H CA 0.555 56.488 56.048 -0.192 0.000 1.342 346 H CB 0.300 29.940 29.762 -0.203 0.000 1.389 346 H HN 0.452 nan 8.280 nan 0.000 0.511 347 R N 0.682 121.214 120.500 0.053 0.000 3.251 347 R HA -0.222 4.119 4.340 0.000 0.000 0.249 347 R C 0.816 177.094 176.300 -0.038 0.000 0.949 347 R CA 0.616 56.722 56.100 0.009 0.000 0.645 347 R CB -0.961 29.388 30.300 0.083 0.000 1.065 347 R HN 0.555 nan 8.270 nan 0.000 0.452 348 K N 1.209 121.448 120.400 -0.268 0.000 2.077 348 K HA -0.303 4.017 4.320 0.000 0.000 0.213 348 K C 1.980 178.500 176.600 -0.133 0.000 1.051 348 K CA 2.432 58.494 56.287 -0.376 0.000 0.929 348 K CB -0.064 32.147 32.500 -0.481 0.000 0.715 348 K HN 0.585 nan 8.250 nan 0.000 0.451 349 E N 1.019 121.158 120.200 -0.101 0.000 2.072 349 E HA -0.208 4.142 4.350 0.000 0.000 0.191 349 E C 1.943 178.534 176.600 -0.016 0.000 0.985 349 E CA 1.534 57.901 56.400 -0.055 0.000 0.801 349 E CB -0.136 29.532 29.700 -0.055 0.000 0.750 349 E HN 0.358 nan 8.360 nan 0.000 0.452 350 E N 0.700 120.893 120.200 -0.011 0.000 2.072 350 E HA -0.246 4.104 4.350 0.000 0.000 0.191 350 E C 2.327 178.930 176.600 0.005 0.000 0.985 350 E CA 1.011 57.408 56.400 -0.005 0.000 0.801 350 E CB -0.125 29.573 29.700 -0.003 0.000 0.750 350 E HN 0.271 nan 8.360 nan 0.000 0.452 351 R N 0.218 120.750 120.500 0.053 0.000 2.094 351 R HA -0.183 4.157 4.340 0.000 0.000 0.239 351 R C 2.315 178.710 176.300 0.158 0.000 1.137 351 R CA 2.006 58.170 56.100 0.107 0.000 0.943 351 R CB -0.663 29.809 30.300 0.287 0.000 0.850 351 R HN 0.340 nan 8.270 nan 0.000 0.433 352 C N 0.236 119.656 119.300 0.200 0.000 2.440 352 C HA 0.021 4.481 4.460 0.000 0.000 0.278 352 C C 2.960 178.115 174.990 0.274 0.000 1.295 352 C CA 0.665 59.889 59.018 0.343 0.000 1.738 352 C CB -0.997 26.797 27.740 0.091 0.000 1.987 352 C HN 0.710 nan 8.230 nan 0.000 0.492 353 A N 0.844 123.733 122.820 0.115 0.000 1.877 353 A HA -0.176 4.144 4.320 0.000 0.000 0.216 353 A C 2.247 179.864 177.584 0.056 0.000 1.186 353 A CA 1.409 53.492 52.037 0.078 0.000 0.620 353 A CB -0.481 18.537 19.000 0.029 0.000 0.822 353 A HN 0.669 nan 8.150 nan 0.000 0.443 354 R N -0.996 119.496 120.500 -0.013 0.000 2.090 354 R HA -0.099 4.241 4.340 0.000 0.000 0.228 354 R C 2.531 178.764 176.300 -0.112 0.000 1.110 354 R CA 1.397 57.437 56.100 -0.100 0.000 0.973 354 R CB -0.305 29.853 30.300 -0.236 0.000 0.869 354 R HN 0.742 nan 8.270 nan 0.000 0.440 355 Q N -0.189 119.550 119.800 -0.103 0.000 2.049 355 Q HA -0.129 4.211 4.340 0.000 0.000 0.198 355 Q C 1.380 177.176 176.000 -0.340 0.000 0.971 355 Q CA 1.153 56.771 55.803 -0.309 0.000 0.833 355 Q CB 0.213 28.648 28.738 -0.504 0.000 0.896 355 Q HN 0.459 nan 8.270 nan 0.000 0.434 356 W N -0.660 120.627 121.300 -0.022 0.000 3.114 356 W HA 0.244 4.904 4.660 -0.000 0.000 0.279 356 W C 0.901 177.520 176.519 0.168 0.000 1.277 356 W CA 0.739 58.118 57.345 0.057 0.000 1.630 356 W CB 0.442 29.860 29.460 -0.069 0.000 1.087 356 W HN 0.457 nan 8.180 nan 0.000 0.637 357 G N 1.857 110.810 108.800 0.255 0.000 2.225 357 G HA2 -0.275 3.685 3.960 0.000 0.000 0.267 357 G HA3 -0.275 3.685 3.960 0.000 0.000 0.267 357 G C 0.004 175.006 174.900 0.170 0.000 1.024 357 G CA 1.125 46.347 45.100 0.203 0.000 0.784 357 G HN 0.204 nan 8.290 nan 0.000 0.507 358 T N -1.566 113.083 114.554 0.159 0.000 2.932 358 T HA 0.616 4.966 4.350 0.000 0.000 0.318 358 T C 0.707 175.438 174.700 0.051 0.000 1.265 358 T CA 0.837 62.986 62.100 0.083 0.000 1.036 358 T CB 1.313 70.194 68.868 0.023 0.000 1.209 358 T HN 0.909 nan 8.240 nan 0.000 0.484 359 T N 0.012 114.585 114.554 0.031 0.000 3.228 359 T HA 0.267 4.617 4.350 0.000 0.000 0.278 359 T C 1.161 175.862 174.700 0.002 0.000 1.014 359 T CA -0.219 61.885 62.100 0.008 0.000 0.904 359 T CB -1.537 67.340 68.868 0.015 0.000 1.110 359 T HN 0.885 nan 8.240 nan 0.000 0.541 360 C N 1.630 120.928 119.300 -0.002 0.000 2.679 360 C HA 0.748 5.208 4.460 0.000 0.000 0.417 360 C C 0.852 175.822 174.990 -0.033 0.000 1.302 360 C CA -0.680 58.340 59.018 0.003 0.000 1.973 360 C CB -0.903 26.760 27.740 -0.128 0.000 2.715 360 C HN 0.851 nan 8.230 nan 0.000 0.628 361 K N 2.426 122.826 120.400 -0.000 0.000 2.090 361 K HA 0.475 4.795 4.320 0.000 0.000 0.250 361 K C 0.812 177.403 176.600 -0.014 0.000 1.004 361 K CA 0.111 56.389 56.287 -0.015 0.000 0.919 361 K CB -0.079 32.419 32.500 -0.002 0.000 1.045 361 K HN 1.074 nan 8.250 nan 0.000 0.471 362 N N -0.550 118.139 118.700 -0.019 0.000 2.878 362 N HA -0.164 4.576 4.740 0.000 0.000 0.247 362 N C -0.386 175.108 175.510 -0.027 0.000 1.021 362 N CA 1.193 54.233 53.050 -0.018 0.000 0.873 362 N CB -2.061 36.420 38.487 -0.009 0.000 1.128 362 N HN 0.992 nan 8.380 nan 0.000 0.571 363 H N 2.367 121.359 119.070 -0.129 0.000 2.848 363 H HA 0.126 4.682 4.556 0.000 0.000 0.317 363 H C -0.991 174.293 175.328 -0.073 0.000 1.046 363 H CA -0.664 55.307 56.048 -0.129 0.000 1.470 363 H CB 1.074 30.699 29.762 -0.228 0.000 1.483 363 H HN -0.043 nan 8.280 nan 0.000 0.548 364 P HA -0.224 nan 4.420 nan 0.000 0.217 364 P C 0.984 178.407 177.300 0.206 0.000 1.150 364 P CA 1.422 64.590 63.100 0.113 0.000 0.832 364 P CB 0.064 31.867 31.700 0.172 0.000 0.787 365 Y N 0.321 120.788 120.300 0.279 0.000 2.206 365 Y HA -0.009 4.541 4.550 -0.000 0.000 0.292 365 Y C 2.558 178.361 175.900 -0.161 0.000 1.123 365 Y CA 1.023 59.160 58.100 0.062 0.000 1.142 365 Y CB -0.662 38.041 38.460 0.405 0.000 1.006 365 Y HN -0.293 nan 8.280 nan 0.000 0.518 366 I N 0.349 120.835 120.570 -0.140 0.000 2.248 366 I HA -0.369 3.801 4.170 0.000 0.000 0.248 366 I C 2.498 178.472 176.117 -0.238 0.000 1.107 366 I CA 1.600 62.620 61.300 -0.466 0.000 1.373 366 I CB -0.419 37.178 38.000 -0.672 0.000 1.055 366 I HN 0.187 nan 8.210 nan 0.000 0.418 367 K N 0.788 121.104 120.400 -0.140 0.000 2.103 367 K HA -0.193 4.127 4.320 0.000 0.000 0.207 367 K C 2.167 178.672 176.600 -0.159 0.000 1.048 367 K CA 1.535 57.752 56.287 -0.118 0.000 0.930 367 K CB -0.019 32.444 32.500 -0.063 0.000 0.716 367 K HN 0.307 nan 8.250 nan 0.000 0.444 368 M N -0.064 119.384 119.600 -0.254 0.000 2.200 368 M HA -0.134 4.346 4.480 0.000 0.000 0.265 368 M C 2.132 178.286 176.300 -0.242 0.000 1.066 368 M CA 0.925 56.039 55.300 -0.309 0.000 1.127 368 M CB -0.076 32.185 32.600 -0.565 0.000 1.379 368 M HN -0.071 nan 8.290 nan 0.000 0.420 369 V N 0.641 120.416 119.914 -0.231 0.000 2.287 369 V HA -0.286 3.834 4.120 0.000 0.000 0.248 369 V C 2.543 178.582 176.094 -0.093 0.000 1.053 369 V CA 1.537 63.785 62.300 -0.086 0.000 1.027 369 V CB -0.581 31.238 31.823 -0.006 0.000 0.646 369 V HN 0.475 nan 8.190 nan 0.000 0.447 370 M N -0.422 119.100 119.600 -0.131 0.000 2.267 370 M HA -0.124 4.356 4.480 0.000 0.000 0.263 370 M C 1.964 178.209 176.300 -0.091 0.000 1.063 370 M CA 1.350 56.577 55.300 -0.122 0.000 1.090 370 M CB -1.124 31.408 32.600 -0.114 0.000 1.392 370 M HN 0.408 nan 8.290 nan 0.000 0.422 371 E N 0.095 120.246 120.200 -0.082 0.000 2.481 371 E HA 0.024 4.374 4.350 0.000 0.000 0.195 371 E C 0.579 177.157 176.600 -0.036 0.000 1.047 371 E CA 0.167 56.532 56.400 -0.058 0.000 0.867 371 E CB 0.108 29.771 29.700 -0.062 0.000 0.858 371 E HN 0.630 nan 8.360 nan 0.000 0.513 372 Q N -0.052 119.733 119.800 -0.025 0.000 2.237 372 Q HA 0.430 4.770 4.340 0.000 0.000 0.219 372 Q C 0.568 176.595 176.000 0.045 0.000 0.999 372 Q CA -0.451 55.363 55.803 0.020 0.000 0.959 372 Q CB 0.826 29.603 28.738 0.065 0.000 1.173 372 Q HN 0.060 nan 8.270 nan 0.000 0.527 373 G N 0.011 108.858 108.800 0.079 0.000 2.634 373 G HA2 -0.008 3.952 3.960 0.000 0.000 0.255 373 G HA3 -0.008 3.952 3.960 0.000 0.000 0.255 373 G C -0.331 174.647 174.900 0.131 0.000 1.205 373 G CA -0.391 44.772 45.100 0.104 0.000 0.884 373 G HN 0.583 nan 8.290 nan 0.000 0.549 374 D N -0.638 119.790 120.400 0.046 0.000 2.340 374 D HA 0.069 4.709 4.640 0.000 0.000 0.220 374 D C -0.199 175.906 176.300 -0.325 0.000 1.039 374 D CA 0.324 54.235 54.000 -0.148 0.000 0.866 374 D CB 0.208 40.827 40.800 -0.301 0.000 0.913 374 D HN 0.365 nan 8.370 nan 0.000 0.523 375 W N 0.433 121.750 121.300 0.027 0.000 2.627 375 W HA 0.538 5.198 4.660 -0.001 0.000 0.339 375 W C -0.118 176.236 176.519 -0.275 0.000 1.058 375 W CA -0.767 56.542 57.345 -0.059 0.000 1.223 375 W CB 1.265 30.765 29.460 0.067 0.000 1.389 375 W HN -0.363 nan 8.180 nan 0.000 0.541 376 L N 3.407 124.442 121.223 -0.313 0.000 2.342 376 L HA 0.650 4.990 4.340 0.000 0.000 0.271 376 L C -0.537 175.916 176.870 -0.695 0.000 1.008 376 L CA -1.166 53.221 54.840 -0.756 0.000 0.818 376 L CB 1.566 42.752 42.059 -1.454 0.000 1.296 376 L HN 0.250 nan 8.230 nan 0.000 0.427 377 I N 1.208 121.446 120.570 -0.554 0.000 2.410 377 I HA 0.523 4.693 4.170 0.000 0.000 0.286 377 I C 0.314 176.320 176.117 -0.185 0.000 1.009 377 I CA -0.347 60.658 61.300 -0.492 0.000 1.111 377 I CB 1.799 39.497 38.000 -0.503 0.000 1.262 377 I HN 0.594 nan 8.210 nan 0.000 0.443 378 G N 3.246 112.072 108.800 0.044 0.000 2.471 378 G HA2 0.886 4.846 3.960 0.000 0.000 0.332 378 G HA3 0.886 4.846 3.960 0.000 0.000 0.332 378 G C -0.448 174.482 174.900 0.050 0.000 1.176 378 G CA -0.742 44.447 45.100 0.148 0.000 0.949 378 G HN 0.968 nan 8.290 nan 0.000 0.488 379 G N -0.500 108.333 108.800 0.055 0.000 2.336 379 G HA2 0.349 4.309 3.960 0.000 0.000 0.300 379 G HA3 0.349 4.309 3.960 0.000 0.000 0.300 379 G C -1.730 173.163 174.900 -0.011 0.000 1.375 379 G CA -0.916 44.184 45.100 -0.001 0.000 0.885 379 G HN 0.556 nan 8.290 nan 0.000 0.599 380 D N 0.268 120.644 120.400 -0.040 0.000 2.312 380 D HA 0.409 5.049 4.640 0.000 0.000 0.252 380 D C -0.317 175.942 176.300 -0.069 0.000 1.150 380 D CA 0.126 54.096 54.000 -0.050 0.000 0.870 380 D CB 2.422 43.197 40.800 -0.041 0.000 1.153 380 D HN 0.302 nan 8.370 nan 0.000 0.457 381 L N 2.168 123.345 121.223 -0.078 0.000 2.313 381 L HA 0.240 4.580 4.340 0.000 0.000 0.283 381 L C -0.720 176.104 176.870 -0.078 0.000 1.013 381 L CA -0.349 54.440 54.840 -0.084 0.000 0.816 381 L CB 1.477 43.457 42.059 -0.132 0.000 1.236 381 L HN 0.195 nan 8.230 nan 0.000 0.419 382 Q N 3.997 123.763 119.800 -0.057 0.000 2.341 382 Q HA 0.555 4.895 4.340 0.000 0.000 0.268 382 Q C -1.096 174.892 176.000 -0.020 0.000 1.013 382 Q CA -0.707 55.076 55.803 -0.033 0.000 0.798 382 Q CB 2.360 31.088 28.738 -0.017 0.000 1.253 382 Q HN 0.488 nan 8.270 nan 0.000 0.457 383 V N 3.992 123.891 119.914 -0.024 0.000 2.644 383 V HA 0.304 4.424 4.120 0.000 0.000 0.295 383 V C 0.636 176.817 176.094 0.144 0.000 1.053 383 V CA -0.250 62.054 62.300 0.006 0.000 0.987 383 V CB 1.075 32.787 31.823 -0.185 0.000 1.006 383 V HN 0.737 nan 8.190 nan 0.000 0.472 384 L N 0.958 122.266 121.223 0.142 0.000 2.541 384 L HA 0.369 4.709 4.340 0.000 0.000 0.189 384 L C 0.573 177.513 176.870 0.117 0.000 1.374 384 L CA -0.509 54.398 54.840 0.112 0.000 2.938 384 L CB -0.109 41.985 42.059 0.058 0.000 2.789 384 L HN 0.552 nan 8.230 nan 0.000 1.068 385 D N 1.372 121.803 120.400 0.050 0.000 2.449 385 D HA -0.015 4.625 4.640 0.000 0.000 0.236 385 D C 0.069 176.325 176.300 -0.074 0.000 1.149 385 D CA 0.231 54.217 54.000 -0.023 0.000 0.878 385 D CB 0.613 41.407 40.800 -0.011 0.000 1.198 385 D HN 0.141 nan 8.370 nan 0.000 0.446 386 R N 1.071 121.373 120.500 -0.329 0.000 2.583 386 R HA 0.033 4.373 4.340 0.000 0.000 0.274 386 R C -0.753 175.237 176.300 -0.516 0.000 0.998 386 R CA -0.191 55.552 56.100 -0.595 0.000 1.081 386 R CB 0.354 30.196 30.300 -0.763 0.000 0.940 386 R HN 0.147 nan 8.270 nan 0.000 0.413 387 V N 6.653 126.405 119.914 -0.269 0.000 2.439 387 V HA 0.125 4.245 4.120 0.000 0.000 0.271 387 V C -0.594 175.164 176.094 -0.561 0.000 1.040 387 V CA 0.207 62.307 62.300 -0.333 0.000 1.002 387 V CB -0.053 31.689 31.823 -0.135 0.000 1.000 387 V HN 0.581 nan 8.190 nan 0.000 0.477 388 Y N 2.871 122.997 120.300 -0.291 0.000 2.485 388 Y HA 0.416 4.966 4.550 0.000 0.000 0.345 388 Y C 0.111 175.753 175.900 -0.430 0.000 0.998 388 Y CA -1.376 56.585 58.100 -0.232 0.000 1.059 388 Y CB 1.621 40.029 38.460 -0.086 0.000 1.234 388 Y HN 0.652 nan 8.280 nan 0.000 0.461 389 W N -0.010 121.445 121.300 0.259 0.000 3.058 389 W HA 0.213 4.873 4.660 -0.000 0.000 0.306 389 W C -0.077 176.521 176.519 0.130 0.000 1.188 389 W CA -0.238 57.210 57.345 0.171 0.000 1.651 389 W CB 0.092 29.628 29.460 0.128 0.000 1.051 389 W HN 0.627 nan 8.180 nan 0.000 0.592 390 N N 1.657 120.515 118.700 0.262 0.000 2.725 390 N HA -0.211 4.529 4.740 0.000 0.000 0.251 390 N C -0.285 175.306 175.510 0.135 0.000 1.031 390 N CA 0.873 54.007 53.050 0.140 0.000 0.720 390 N CB -0.945 37.601 38.487 0.098 0.000 0.930 390 N HN 0.338 nan 8.380 nan 0.000 0.543 391 D N -1.505 118.988 120.400 0.156 0.000 2.469 391 D HA 0.232 4.872 4.640 0.000 0.000 0.215 391 D C 1.248 177.585 176.300 0.061 0.000 1.154 391 D CA 0.444 54.508 54.000 0.106 0.000 0.832 391 D CB 0.021 40.894 40.800 0.122 0.000 1.008 391 D HN 0.384 nan 8.370 nan 0.000 0.506 392 G N 0.698 109.537 108.800 0.064 0.000 2.141 392 G HA2 -0.260 3.700 3.960 0.000 0.000 0.242 392 G HA3 -0.260 3.700 3.960 0.000 0.000 0.242 392 G C 0.579 175.534 174.900 0.092 0.000 0.982 392 G CA 0.426 45.552 45.100 0.044 0.000 0.662 392 G HN 0.413 nan 8.290 nan 0.000 0.527 393 L N -0.122 121.185 121.223 0.140 0.000 2.966 393 L HA 0.280 4.620 4.340 0.000 0.000 0.262 393 L C 1.474 178.502 176.870 0.264 0.000 1.165 393 L CA -0.107 54.880 54.840 0.247 0.000 0.978 393 L CB 0.305 42.471 42.059 0.179 0.000 1.337 393 L HN -0.028 nan 8.230 nan 0.000 0.563 394 D N 1.185 121.701 120.400 0.194 0.000 2.309 394 D HA -0.175 4.465 4.640 0.000 0.000 0.212 394 D C 2.056 178.442 176.300 0.142 0.000 0.968 394 D CA 0.944 55.077 54.000 0.222 0.000 0.882 394 D CB 0.215 41.137 40.800 0.203 0.000 0.918 394 D HN 0.500 nan 8.370 nan 0.000 0.503 395 Q N -0.267 119.536 119.800 0.004 0.000 2.472 395 Q HA -0.138 4.202 4.340 0.000 0.000 0.208 395 Q C 0.897 176.755 176.000 -0.236 0.000 0.958 395 Q CA 0.768 56.482 55.803 -0.149 0.000 0.932 395 Q CB -0.410 28.158 28.738 -0.283 0.000 1.007 395 Q HN 0.443 nan 8.270 nan 0.000 0.508 396 Y N 0.695 121.052 120.300 0.095 0.000 2.449 396 Y HA 0.299 4.849 4.550 0.000 0.000 0.254 396 Y C 0.716 176.710 175.900 0.156 0.000 1.140 396 Y CA -0.370 57.794 58.100 0.106 0.000 1.272 396 Y CB 0.761 39.274 38.460 0.088 0.000 1.114 396 Y HN -0.056 nan 8.280 nan 0.000 0.525 397 R N 1.426 122.103 120.500 0.295 0.000 3.657 397 R HA 0.212 4.552 4.340 0.000 0.000 0.220 397 R C -1.207 175.270 176.300 0.296 0.000 1.548 397 R CA -0.325 55.962 56.100 0.312 0.000 1.465 397 R CB -0.211 30.286 30.300 0.328 0.000 1.330 397 R HN 0.039 nan 8.270 nan 0.000 0.707 398 L N 1.519 122.923 121.223 0.301 0.000 2.331 398 L HA 0.120 4.460 4.340 0.000 0.000 0.278 398 L C 1.172 178.238 176.870 0.326 0.000 1.106 398 L CA 0.192 55.172 54.840 0.232 0.000 0.824 398 L CB 1.267 43.406 42.059 0.132 0.000 1.142 398 L HN 0.417 nan 8.230 nan 0.000 0.443 399 T N 0.787 115.447 114.554 0.176 0.000 2.856 399 T HA 0.191 4.541 4.350 0.000 0.000 0.306 399 T C -1.802 172.777 174.700 -0.202 0.000 1.062 399 T CA -1.314 60.801 62.100 0.025 0.000 1.083 399 T CB 0.611 69.474 68.868 -0.008 0.000 0.984 399 T HN 0.436 nan 8.240 nan 0.000 0.542 400 P HA -0.101 nan 4.420 nan 0.000 0.216 400 P C 1.676 178.828 177.300 -0.245 0.000 1.153 400 P CA 1.264 64.046 63.100 -0.531 0.000 0.858 400 P CB -0.279 30.996 31.700 -0.707 0.000 0.789 401 T N -0.549 113.881 114.554 -0.205 0.000 2.788 401 T HA -0.152 4.198 4.350 0.000 0.000 0.268 401 T C 1.595 176.226 174.700 -0.115 0.000 1.044 401 T CA 1.367 63.394 62.100 -0.123 0.000 1.139 401 T CB -0.621 68.192 68.868 -0.090 0.000 0.867 401 T HN 0.348 nan 8.240 nan 0.000 0.454 402 E N 0.461 120.593 120.200 -0.115 0.000 2.152 402 E HA 0.049 4.399 4.350 0.000 0.000 0.192 402 E C 2.149 178.626 176.600 -0.205 0.000 0.983 402 E CA 0.510 56.841 56.400 -0.114 0.000 0.818 402 E CB -0.143 29.520 29.700 -0.061 0.000 0.758 402 E HN 0.404 nan 8.360 nan 0.000 0.467 403 L N 0.813 121.882 121.223 -0.256 0.000 2.056 403 L HA -0.177 4.163 4.340 0.000 0.000 0.207 403 L C 2.257 178.656 176.870 -0.786 0.000 1.078 403 L CA 1.232 55.747 54.840 -0.542 0.000 0.749 403 L CB -0.188 41.673 42.059 -0.331 0.000 0.901 403 L HN 0.021 nan 8.230 nan 0.000 0.433 404 K N -0.598 119.636 120.400 -0.276 0.000 2.057 404 K HA -0.236 4.084 4.320 0.000 0.000 0.207 404 K C 2.144 178.702 176.600 -0.070 0.000 1.049 404 K CA 1.195 57.465 56.287 -0.028 0.000 0.931 404 K CB -0.100 32.420 32.500 0.033 0.000 0.714 404 K HN 0.061 nan 8.250 nan 0.000 0.440 405 Q N 1.706 121.432 119.800 -0.123 0.000 2.050 405 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 405 Q C 1.830 177.766 176.000 -0.107 0.000 0.980 405 Q CA 1.757 57.509 55.803 -0.084 0.000 0.840 405 Q CB -0.063 28.628 28.738 -0.078 0.000 0.898 405 Q HN 0.132 nan 8.270 nan 0.000 0.424 406 K N -0.921 119.346 120.400 -0.222 0.000 2.044 406 K HA -0.173 4.147 4.320 0.000 0.000 0.210 406 K C 1.733 178.255 176.600 -0.129 0.000 1.049 406 K CA 1.750 57.897 56.287 -0.233 0.000 0.927 406 K CB -0.305 31.969 32.500 -0.378 0.000 0.713 406 K HN 0.169 nan 8.250 nan 0.000 0.443 407 F N 1.433 121.380 119.950 -0.006 0.000 2.095 407 F HA -0.144 4.383 4.527 -0.000 0.000 0.298 407 F C 2.331 178.137 175.800 0.010 0.000 1.104 407 F CA 1.381 59.381 58.000 -0.001 0.000 1.232 407 F CB -0.902 38.096 39.000 -0.005 0.000 0.987 407 F HN 0.083 nan 8.300 nan 0.000 0.475 408 K N 0.423 120.929 120.400 0.176 0.000 2.020 408 K HA -0.227 4.093 4.320 0.000 0.000 0.212 408 K C 1.638 178.282 176.600 0.074 0.000 1.050 408 K CA 2.134 58.483 56.287 0.103 0.000 0.929 408 K CB -0.302 32.235 32.500 0.063 0.000 0.714 408 K HN 0.119 nan 8.250 nan 0.000 0.443 409 D N 0.174 120.602 120.400 0.047 0.000 2.263 409 D HA -0.138 4.502 4.640 0.000 0.000 0.208 409 D C 1.517 177.845 176.300 0.048 0.000 0.971 409 D CA 1.154 55.173 54.000 0.033 0.000 0.867 409 D CB 0.014 40.818 40.800 0.007 0.000 0.929 409 D HN 0.388 nan 8.370 nan 0.000 0.492 410 M N -0.600 119.045 119.600 0.075 0.000 2.495 410 M HA 0.073 4.553 4.480 0.000 0.000 0.237 410 M C -0.285 176.068 176.300 0.089 0.000 1.131 410 M CA 0.038 55.389 55.300 0.085 0.000 1.032 410 M CB -0.142 32.528 32.600 0.116 0.000 1.513 410 M HN -0.122 nan 8.290 nan 0.000 0.488 411 N N 0.245 118.997 118.700 0.087 0.000 2.714 411 N HA -0.153 4.587 4.740 0.000 0.000 0.250 411 N C -0.076 175.489 175.510 0.093 0.000 1.117 411 N CA 0.206 53.305 53.050 0.082 0.000 0.719 411 N CB -1.040 37.486 38.487 0.066 0.000 1.081 411 N HN 0.553 nan 8.380 nan 0.000 0.557 412 A N 1.072 123.958 122.820 0.110 0.000 2.566 412 A HA 0.058 4.378 4.320 0.000 0.000 0.245 412 A C 1.263 178.896 177.584 0.082 0.000 1.056 412 A CA 0.848 52.938 52.037 0.088 0.000 0.757 412 A CB 0.218 19.260 19.000 0.071 0.000 0.979 412 A HN 0.425 nan 8.150 nan 0.000 0.508 413 D N 0.786 121.244 120.400 0.096 0.000 2.360 413 D HA 0.411 5.051 4.640 0.000 0.000 0.210 413 D C 0.198 176.564 176.300 0.109 0.000 1.047 413 D CA 0.785 54.878 54.000 0.154 0.000 0.854 413 D CB 0.136 41.078 40.800 0.236 0.000 0.936 413 D HN 0.805 nan 8.370 nan 0.000 0.514 414 A N -0.140 122.648 122.820 -0.054 0.000 2.555 414 A HA 0.555 4.875 4.320 0.000 0.000 0.297 414 A C -1.644 175.879 177.584 -0.103 0.000 1.060 414 A CA -0.739 51.181 52.037 -0.194 0.000 0.710 414 A CB 1.773 20.340 19.000 -0.721 0.000 1.282 414 A HN -0.012 nan 8.150 nan 0.000 0.399 415 V N 2.901 122.752 119.914 -0.106 0.000 2.409 415 V HA 0.622 4.742 4.120 0.000 0.000 0.291 415 V C -0.791 175.343 176.094 0.066 0.000 1.020 415 V CA -0.361 61.799 62.300 -0.234 0.000 0.848 415 V CB 0.813 32.191 31.823 -0.742 0.000 0.990 415 V HN 0.860 nan 8.190 nan 0.000 0.430 416 F N 3.046 122.958 119.950 -0.064 0.000 2.443 416 F HA 0.954 5.481 4.527 0.000 0.000 0.335 416 F C 0.116 175.929 175.800 0.021 0.000 1.104 416 F CA -1.443 56.585 58.000 0.047 0.000 1.013 416 F CB 1.133 40.143 39.000 0.018 0.000 1.136 416 F HN 0.512 nan 8.300 nan 0.000 0.470 417 A N 3.883 126.772 122.820 0.114 0.000 2.340 417 A HA 0.774 5.094 4.320 0.000 0.000 0.331 417 A C -1.923 175.660 177.584 -0.001 0.000 1.140 417 A CA -0.564 51.480 52.037 0.012 0.000 0.801 417 A CB 0.888 19.945 19.000 0.096 0.000 1.234 417 A HN 0.831 nan 8.150 nan 0.000 0.469 418 F N 1.770 121.602 119.950 -0.197 0.000 2.553 418 F HA 0.497 5.024 4.527 0.000 0.000 0.335 418 F C -0.025 175.647 175.800 -0.213 0.000 1.148 418 F CA -0.524 57.329 58.000 -0.245 0.000 0.963 418 F CB 1.875 40.764 39.000 -0.185 0.000 1.217 418 F HN 0.696 nan 8.300 nan 0.000 0.441 419 Q N 6.988 126.348 119.800 -0.734 0.000 2.293 419 Q HA 0.722 5.062 4.340 0.000 0.000 0.251 419 Q C -1.642 173.862 176.000 -0.827 0.000 0.930 419 Q CA -0.250 55.202 55.803 -0.584 0.000 0.893 419 Q CB 1.291 29.807 28.738 -0.369 0.000 1.215 419 Q HN 0.757 nan 8.270 nan 0.000 0.425 420 L N 0.858 121.771 121.223 -0.515 0.000 2.622 420 L HA 0.697 5.037 4.340 0.000 0.000 0.258 420 L C -0.428 176.307 176.870 -0.224 0.000 0.996 420 L CA -1.048 53.547 54.840 -0.408 0.000 0.858 420 L CB 2.072 43.910 42.059 -0.368 0.000 1.449 420 L HN 0.885 nan 8.230 nan 0.000 0.411 421 R N -0.339 120.074 120.500 -0.146 0.000 2.555 421 R HA 0.413 4.753 4.340 0.000 0.000 0.312 421 R C -0.547 175.736 176.300 -0.029 0.000 0.938 421 R CA -0.456 55.595 56.100 -0.081 0.000 1.112 421 R CB 0.227 30.490 30.300 -0.061 0.000 1.535 421 R HN 0.822 nan 8.270 nan 0.000 0.525 422 N N 1.173 119.859 118.700 -0.023 0.000 2.518 422 N HA 0.424 5.164 4.740 0.000 0.000 0.284 422 N C -2.843 172.710 175.510 0.071 0.000 1.230 422 N CA -2.124 50.946 53.050 0.033 0.000 0.941 422 N CB 1.282 39.827 38.487 0.096 0.000 1.219 422 N HN -0.137 nan 8.380 nan 0.000 0.560 423 P HA 0.002 nan 4.420 nan 0.000 0.267 423 P C -0.934 176.460 177.300 0.157 0.000 1.200 423 P CA -0.026 63.183 63.100 0.180 0.000 0.772 423 P CB 0.530 32.337 31.700 0.178 0.000 0.855 424 V N 4.623 124.637 119.914 0.166 0.000 2.455 424 V HA 0.138 4.258 4.120 0.000 0.000 0.273 424 V C 0.877 177.020 176.094 0.081 0.000 1.045 424 V CA -0.006 62.308 62.300 0.024 0.000 0.976 424 V CB -0.511 31.230 31.823 -0.137 0.000 0.993 424 V HN 0.680 nan 8.190 nan 0.000 0.475 425 H N 3.579 122.752 119.070 0.171 0.000 2.748 425 H HA 0.454 5.010 4.556 0.000 0.000 0.315 425 H C -0.028 175.152 175.328 -0.246 0.000 1.429 425 H CA -1.050 54.836 56.048 -0.271 0.000 1.444 425 H CB 1.213 30.492 29.762 -0.804 0.000 1.827 425 H HN 0.369 nan 8.280 nan 0.000 0.754 426 N N -0.498 118.161 118.700 -0.068 0.000 2.467 426 N HA -0.006 4.734 4.740 0.000 0.000 0.184 426 N C 1.855 177.353 175.510 -0.020 0.000 1.106 426 N CA 0.791 53.811 53.050 -0.051 0.000 0.892 426 N CB -0.244 38.213 38.487 -0.050 0.000 0.969 426 N HN 0.767 nan 8.380 nan 0.000 0.454 427 G N 0.540 109.428 108.800 0.147 0.000 2.394 427 G HA2 -0.202 3.758 3.960 0.000 0.000 0.215 427 G HA3 -0.202 3.758 3.960 0.000 0.000 0.215 427 G C 1.242 176.032 174.900 -0.182 0.000 1.165 427 G CA 0.491 45.596 45.100 0.009 0.000 0.784 427 G HN 0.364 nan 8.290 nan 0.000 0.535 428 H N 1.186 120.141 119.070 -0.193 0.000 2.290 428 H HA -0.068 4.488 4.556 0.000 0.000 0.298 428 H C 2.994 178.025 175.328 -0.494 0.000 1.087 428 H CA 1.402 57.221 56.048 -0.381 0.000 1.291 428 H CB -0.838 28.672 29.762 -0.420 0.000 1.369 428 H HN 0.370 nan 8.280 nan 0.000 0.492 429 A N 1.331 124.012 122.820 -0.232 0.000 1.908 429 A HA -0.161 4.159 4.320 0.000 0.000 0.218 429 A C 2.588 180.038 177.584 -0.224 0.000 1.181 429 A CA 1.587 53.486 52.037 -0.232 0.000 0.627 429 A CB -0.890 18.022 19.000 -0.147 0.000 0.818 429 A HN 0.303 nan 8.150 nan 0.000 0.445 430 L N -0.914 120.180 121.223 -0.214 0.000 2.042 430 L HA -0.148 4.192 4.340 0.000 0.000 0.210 430 L C 2.163 178.864 176.870 -0.282 0.000 1.076 430 L CA 1.711 56.419 54.840 -0.220 0.000 0.749 430 L CB -0.514 41.379 42.059 -0.277 0.000 0.893 430 L HN 0.276 nan 8.230 nan 0.000 0.432 431 L N -1.134 119.827 121.223 -0.437 0.000 2.046 431 L HA -0.204 4.136 4.340 0.000 0.000 0.208 431 L C 2.466 179.044 176.870 -0.487 0.000 1.077 431 L CA 2.054 56.427 54.840 -0.778 0.000 0.747 431 L CB -0.685 40.945 42.059 -0.714 0.000 0.896 431 L HN 0.300 nan 8.230 nan 0.000 0.432 432 M N -1.910 117.475 119.600 -0.358 0.000 2.156 432 M HA -0.205 4.275 4.480 0.000 0.000 0.264 432 M C 2.303 178.610 176.300 0.012 0.000 1.067 432 M CA 1.447 56.679 55.300 -0.113 0.000 1.131 432 M CB -0.317 32.149 32.600 -0.223 0.000 1.368 432 M HN 0.248 nan 8.290 nan 0.000 0.416 433 Q N 0.314 120.075 119.800 -0.065 0.000 2.079 433 Q HA -0.181 4.159 4.340 0.000 0.000 0.200 433 Q C 1.523 177.533 176.000 0.017 0.000 0.974 433 Q CA 1.351 57.141 55.803 -0.022 0.000 0.840 433 Q CB -0.064 28.643 28.738 -0.052 0.000 0.898 433 Q HN 0.412 nan 8.270 nan 0.000 0.430 434 D N -0.524 119.886 120.400 0.017 0.000 2.178 434 D HA -0.086 4.554 4.640 0.000 0.000 0.202 434 D C 1.765 178.107 176.300 0.070 0.000 0.974 434 D CA 1.217 55.280 54.000 0.104 0.000 0.841 434 D CB -0.146 40.815 40.800 0.267 0.000 0.953 434 D HN 0.175 nan 8.370 nan 0.000 0.478 435 T N -0.721 113.841 114.554 0.013 0.000 2.708 435 T HA -0.188 4.162 4.350 0.000 0.000 0.266 435 T C 1.707 176.066 174.700 -0.568 0.000 1.037 435 T CA 1.495 63.456 62.100 -0.231 0.000 1.146 435 T CB -0.500 68.194 68.868 -0.290 0.000 0.865 435 T HN 0.313 nan 8.240 nan 0.000 0.435 436 H N 1.607 120.283 119.070 -0.658 0.000 2.319 436 H HA -0.086 4.470 4.556 0.000 0.000 0.297 436 H C 2.192 177.363 175.328 -0.261 0.000 1.097 436 H CA 1.657 57.408 56.048 -0.495 0.000 1.285 436 H CB 0.101 29.791 29.762 -0.121 0.000 1.368 436 H HN 0.018 nan 8.280 nan 0.000 0.495 437 K N 0.335 120.711 120.400 -0.041 0.000 2.103 437 K HA -0.100 4.220 4.320 0.000 0.000 0.204 437 K C 2.353 178.892 176.600 -0.102 0.000 1.052 437 K CA 1.317 57.584 56.287 -0.032 0.000 0.945 437 K CB -0.302 32.221 32.500 0.039 0.000 0.722 437 K HN 0.564 nan 8.250 nan 0.000 0.443 438 Q N 0.571 120.297 119.800 -0.123 0.000 2.084 438 Q HA -0.040 4.300 4.340 0.000 0.000 0.202 438 Q C 2.253 178.143 176.000 -0.183 0.000 0.978 438 Q CA 1.022 56.746 55.803 -0.131 0.000 0.844 438 Q CB -0.128 28.535 28.738 -0.124 0.000 0.898 438 Q HN 0.216 nan 8.270 nan 0.000 0.426 439 L N 0.172 121.207 121.223 -0.313 0.000 2.083 439 L HA -0.205 4.135 4.340 0.000 0.000 0.209 439 L C 2.228 179.036 176.870 -0.102 0.000 1.083 439 L CA 0.888 55.557 54.840 -0.285 0.000 0.752 439 L CB -0.376 41.344 42.059 -0.565 0.000 0.899 439 L HN 0.289 nan 8.230 nan 0.000 0.433 440 L N -0.773 120.337 121.223 -0.189 0.000 2.046 440 L HA -0.188 4.152 4.340 0.000 0.000 0.208 440 L C 2.621 179.452 176.870 -0.065 0.000 1.077 440 L CA 1.077 55.848 54.840 -0.115 0.000 0.747 440 L CB -0.499 41.484 42.059 -0.128 0.000 0.896 440 L HN 0.270 nan 8.230 nan 0.000 0.432 441 E N 0.052 120.213 120.200 -0.066 0.000 2.268 441 E HA -0.186 4.164 4.350 0.000 0.000 0.195 441 E C 2.172 178.742 176.600 -0.050 0.000 0.995 441 E CA 0.651 57.023 56.400 -0.048 0.000 0.836 441 E CB 0.080 29.755 29.700 -0.041 0.000 0.763 441 E HN 0.351 nan 8.360 nan 0.000 0.491 442 R N -1.012 119.459 120.500 -0.047 0.000 2.240 442 R HA -0.054 4.286 4.340 0.000 0.000 0.203 442 R C 1.229 177.449 176.300 -0.134 0.000 1.011 442 R CA 0.982 57.053 56.100 -0.047 0.000 1.007 442 R CB 0.306 30.625 30.300 0.031 0.000 0.911 442 R HN 0.253 nan 8.270 nan 0.000 0.468 443 G N -1.688 107.029 108.800 -0.139 0.000 2.296 443 G HA2 -0.218 3.742 3.960 0.000 0.000 0.188 443 G HA3 -0.218 3.742 3.960 0.000 0.000 0.188 443 G C -0.392 174.374 174.900 -0.223 0.000 1.000 443 G CA -0.457 44.521 45.100 -0.203 0.000 0.672 443 G HN 0.207 nan 8.290 nan 0.000 0.483 444 Y N 1.161 121.425 120.300 -0.061 0.000 2.411 444 Y HA 0.551 5.101 4.550 0.000 0.000 0.333 444 Y C 1.838 177.701 175.900 -0.063 0.000 1.186 444 Y CA -0.160 57.909 58.100 -0.052 0.000 1.381 444 Y CB 0.730 39.149 38.460 -0.069 0.000 1.273 444 Y HN -0.064 nan 8.280 nan 0.000 0.546 445 R N 1.323 121.900 120.500 0.129 0.000 2.250 445 R HA 0.184 4.524 4.340 0.000 0.000 0.194 445 R C 0.106 176.450 176.300 0.074 0.000 0.927 445 R CA 0.392 56.532 56.100 0.067 0.000 1.052 445 R CB 0.303 30.634 30.300 0.051 0.000 1.055 445 R HN 0.650 nan 8.270 nan 0.000 0.537 446 R N 1.243 121.804 120.500 0.101 0.000 2.782 446 R HA 0.259 4.599 4.340 0.000 0.000 0.293 446 R C -2.505 173.850 176.300 0.092 0.000 1.333 446 R CA -1.393 54.765 56.100 0.097 0.000 1.479 446 R CB 1.461 31.818 30.300 0.095 0.000 1.306 446 R HN -0.005 nan 8.270 nan 0.000 0.654 447 P HA 0.090 nan 4.420 nan 0.000 0.276 447 P C -0.231 177.204 177.300 0.226 0.000 1.235 447 P CA -0.085 63.069 63.100 0.091 0.000 0.772 447 P CB 1.586 33.257 31.700 -0.048 0.000 0.871 448 V N 4.785 124.767 119.914 0.114 0.000 2.513 448 V HA 0.243 4.363 4.120 0.000 0.000 0.299 448 V C 0.343 176.203 176.094 -0.389 0.000 1.035 448 V CA -0.893 61.393 62.300 -0.022 0.000 0.889 448 V CB 1.631 33.444 31.823 -0.018 0.000 0.988 448 V HN 0.413 nan 8.190 nan 0.000 0.440 449 L N 5.960 126.852 121.223 -0.551 0.000 2.281 449 L HA 0.524 4.864 4.340 0.000 0.000 0.285 449 L C -0.541 176.089 176.870 -0.400 0.000 1.074 449 L CA -0.087 54.178 54.840 -0.957 0.000 0.817 449 L CB 1.078 42.695 42.059 -0.736 0.000 1.168 449 L HN 0.630 nan 8.230 nan 0.000 0.434 450 L N 6.486 127.497 121.223 -0.352 0.000 2.270 450 L HA 0.417 4.757 4.340 0.000 0.000 0.286 450 L C -0.932 175.894 176.870 -0.073 0.000 1.059 450 L CA -0.196 54.581 54.840 -0.105 0.000 0.839 450 L CB 0.755 42.787 42.059 -0.044 0.000 1.221 450 L HN 0.699 nan 8.230 nan 0.000 0.431 451 L N 5.682 126.887 121.223 -0.031 0.000 2.283 451 L HA 0.323 4.663 4.340 0.000 0.000 0.287 451 L C -0.487 176.448 176.870 0.108 0.000 1.073 451 L CA 0.485 55.336 54.840 0.019 0.000 0.822 451 L CB 0.061 42.092 42.059 -0.046 0.000 1.186 451 L HN 0.670 nan 8.230 nan 0.000 0.436 452 H N 6.110 125.153 119.070 -0.045 0.000 2.379 452 H HA 0.343 4.899 4.556 0.000 0.000 0.229 452 H C -2.473 172.801 175.328 -0.090 0.000 1.423 452 H CA -2.080 53.938 56.048 -0.051 0.000 1.375 452 H CB 0.802 30.515 29.762 -0.082 0.000 1.592 452 H HN 0.519 nan 8.280 nan 0.000 0.507 453 P HA -0.087 nan 4.420 nan 0.000 0.266 453 P C 0.122 177.328 177.300 -0.156 0.000 1.195 453 P CA 0.049 63.107 63.100 -0.070 0.000 0.768 453 P CB 1.659 33.393 31.700 0.056 0.000 0.838 454 L N 2.506 123.620 121.223 -0.181 0.000 2.349 454 L HA 0.449 4.789 4.340 0.000 0.000 0.275 454 L C 1.212 177.955 176.870 -0.211 0.000 1.115 454 L CA 0.344 55.059 54.840 -0.208 0.000 0.820 454 L CB 0.491 42.422 42.059 -0.214 0.000 1.135 454 L HN 0.549 nan 8.230 nan 0.000 0.445 455 G N 2.920 111.560 108.800 -0.266 0.000 3.274 455 G HA2 0.291 4.251 3.960 0.000 0.000 0.250 455 G HA3 0.291 4.251 3.960 0.000 0.000 0.250 455 G C 0.304 175.021 174.900 -0.306 0.000 1.024 455 G CA 0.398 45.350 45.100 -0.246 0.000 0.840 455 G HN 0.851 nan 8.290 nan 0.000 0.522 456 G N -0.523 108.078 108.800 -0.331 0.000 2.641 456 G HA2 0.399 4.359 3.960 0.000 0.000 0.239 456 G HA3 0.399 4.359 3.960 0.000 0.000 0.239 456 G C -0.560 174.248 174.900 -0.155 0.000 1.402 456 G CA -1.290 43.623 45.100 -0.312 0.000 1.046 456 G HN 0.201 nan 8.290 nan 0.000 0.565 457 W N 1.704 122.873 121.300 -0.219 0.000 2.409 457 W HA 0.353 5.014 4.660 0.000 0.000 0.338 457 W C 0.605 177.139 176.519 0.025 0.000 1.273 457 W CA 0.949 58.249 57.345 -0.075 0.000 1.299 457 W CB 0.266 29.723 29.460 -0.004 0.000 1.192 457 W HN 0.622 nan 8.180 nan 0.000 0.565 458 T N 3.052 117.082 114.554 -0.874 0.000 2.883 458 T HA 0.472 4.822 4.350 0.000 0.000 0.296 458 T C -0.438 173.463 174.700 -1.332 0.000 1.117 458 T CA -1.382 60.263 62.100 -0.758 0.000 1.006 458 T CB 1.554 70.256 68.868 -0.276 0.000 1.191 458 T HN 0.594 nan 8.240 nan 0.000 0.508 459 K N 0.656 120.637 120.400 -0.699 0.000 2.230 459 K HA 0.217 4.537 4.320 0.000 0.000 0.253 459 K C 0.003 176.400 176.600 -0.339 0.000 1.008 459 K CA -0.436 55.510 56.287 -0.570 0.000 0.910 459 K CB 0.261 32.512 32.500 -0.416 0.000 0.994 459 K HN 0.367 nan 8.250 nan 0.000 0.495 460 D N 1.182 121.472 120.400 -0.184 0.000 2.133 460 D HA -0.180 4.460 4.640 0.000 0.000 0.195 460 D C 1.095 177.361 176.300 -0.057 0.000 0.997 460 D CA 1.763 55.709 54.000 -0.090 0.000 0.840 460 D CB -0.206 40.580 40.800 -0.023 0.000 0.947 460 D HN 0.785 nan 8.370 nan 0.000 0.452 461 D N -0.189 120.179 120.400 -0.054 0.000 2.328 461 D HA -0.032 4.608 4.640 0.000 0.000 0.221 461 D C -0.139 176.176 176.300 0.026 0.000 1.072 461 D CA -0.185 53.815 54.000 0.000 0.000 0.850 461 D CB -0.280 40.520 40.800 0.001 0.000 0.922 461 D HN -0.033 nan 8.370 nan 0.000 0.516 462 D N 0.250 120.638 120.400 -0.019 0.000 2.339 462 D HA 0.129 4.769 4.640 0.000 0.000 0.245 462 D C 0.097 176.386 176.300 -0.019 0.000 1.115 462 D CA -0.498 53.499 54.000 -0.004 0.000 0.917 462 D CB 1.723 42.508 40.800 -0.024 0.000 1.192 462 D HN -0.180 nan 8.370 nan 0.000 0.428 463 V N 3.473 123.346 119.914 -0.068 0.000 2.529 463 V HA 0.136 4.256 4.120 0.000 0.000 0.292 463 V C -1.902 174.061 176.094 -0.217 0.000 1.028 463 V CA -1.158 60.978 62.300 -0.273 0.000 1.074 463 V CB 0.425 32.016 31.823 -0.386 0.000 0.958 463 V HN 0.491 nan 8.190 nan 0.000 0.481 464 P HA 0.017 nan 4.420 nan 0.000 0.266 464 P C 0.737 177.974 177.300 -0.105 0.000 1.195 464 P CA -0.252 62.811 63.100 -0.062 0.000 0.768 464 P CB 0.564 32.336 31.700 0.120 0.000 0.838 465 L N 3.678 124.822 121.223 -0.131 0.000 2.051 465 L HA -0.226 4.114 4.340 0.000 0.000 0.214 465 L C 2.047 178.802 176.870 -0.192 0.000 1.076 465 L CA 2.210 56.950 54.840 -0.166 0.000 0.758 465 L CB -1.007 40.954 42.059 -0.163 0.000 0.890 465 L HN 0.334 nan 8.230 nan 0.000 0.433 466 M N -1.424 118.063 119.600 -0.188 0.000 2.159 466 M HA -0.214 4.266 4.480 0.000 0.000 0.263 466 M C 1.924 178.009 176.300 -0.358 0.000 1.063 466 M CA 1.833 56.965 55.300 -0.279 0.000 1.110 466 M CB -0.878 31.527 32.600 -0.325 0.000 1.374 466 M HN 0.368 nan 8.290 nan 0.000 0.411 467 W N 0.202 121.351 121.300 -0.252 0.000 2.381 467 W HA -0.074 4.586 4.660 -0.000 0.000 0.301 467 W C 2.453 178.747 176.519 -0.377 0.000 1.205 467 W CA 1.166 58.322 57.345 -0.315 0.000 1.285 467 W CB -0.326 28.848 29.460 -0.476 0.000 1.133 467 W HN 0.141 nan 8.180 nan 0.000 0.521 468 R N -0.556 119.813 120.500 -0.218 0.000 2.096 468 R HA -0.171 4.169 4.340 0.000 0.000 0.235 468 R C 2.139 177.999 176.300 -0.732 0.000 1.127 468 R CA 1.371 57.197 56.100 -0.457 0.000 0.968 468 R CB -0.581 29.474 30.300 -0.408 0.000 0.861 468 R HN 0.162 nan 8.270 nan 0.000 0.440 469 M N 0.860 120.166 119.600 -0.490 0.000 2.117 469 M HA -0.135 4.345 4.480 0.000 0.000 0.262 469 M C 1.906 178.030 176.300 -0.294 0.000 1.065 469 M CA 1.679 56.721 55.300 -0.430 0.000 1.114 469 M CB -0.650 31.727 32.600 -0.372 0.000 1.361 469 M HN 0.050 nan 8.290 nan 0.000 0.408 470 K N -0.282 119.979 120.400 -0.231 0.000 2.057 470 K HA -0.183 4.137 4.320 0.000 0.000 0.207 470 K C 2.170 178.731 176.600 -0.065 0.000 1.049 470 K CA 1.029 57.238 56.287 -0.130 0.000 0.931 470 K CB -0.215 32.208 32.500 -0.128 0.000 0.714 470 K HN 0.305 nan 8.250 nan 0.000 0.440 471 Q N 0.451 120.197 119.800 -0.089 0.000 2.119 471 Q HA -0.174 4.166 4.340 0.000 0.000 0.201 471 Q C 1.848 177.892 176.000 0.074 0.000 0.972 471 Q CA 1.649 57.445 55.803 -0.012 0.000 0.847 471 Q CB 0.027 28.747 28.738 -0.031 0.000 0.903 471 Q HN 0.475 nan 8.270 nan 0.000 0.433 472 H N -0.197 118.846 119.070 -0.044 0.000 2.389 472 H HA 0.031 4.587 4.556 0.000 0.000 0.299 472 H C 1.887 177.190 175.328 -0.041 0.000 1.081 472 H CA 1.296 57.312 56.048 -0.053 0.000 1.345 472 H CB -0.553 29.156 29.762 -0.088 0.000 1.393 472 H HN 0.361 nan 8.280 nan 0.000 0.520 473 A N 1.048 123.910 122.820 0.070 0.000 1.972 473 A HA -0.062 4.258 4.320 0.000 0.000 0.219 473 A C 2.635 180.245 177.584 0.043 0.000 1.169 473 A CA 1.647 53.709 52.037 0.041 0.000 0.635 473 A CB -0.788 18.220 19.000 0.012 0.000 0.810 473 A HN 0.438 nan 8.150 nan 0.000 0.446 474 A N -0.544 122.304 122.820 0.047 0.000 1.898 474 A HA 0.027 4.347 4.320 0.000 0.000 0.216 474 A C 2.197 179.813 177.584 0.054 0.000 1.181 474 A CA 1.653 53.721 52.037 0.052 0.000 0.620 474 A CB -0.858 18.179 19.000 0.063 0.000 0.819 474 A HN 0.369 nan 8.150 nan 0.000 0.442 475 V N -0.002 119.948 119.914 0.060 0.000 2.343 475 V HA -0.266 3.854 4.120 0.000 0.000 0.247 475 V C 2.557 178.660 176.094 0.015 0.000 1.051 475 V CA 2.049 64.371 62.300 0.038 0.000 1.036 475 V CB -0.754 31.086 31.823 0.028 0.000 0.654 475 V HN 0.558 nan 8.190 nan 0.000 0.451 476 L N -0.277 120.957 121.223 0.018 0.000 2.056 476 L HA -0.169 4.171 4.340 0.000 0.000 0.207 476 L C 2.583 179.462 176.870 0.015 0.000 1.078 476 L CA 1.874 56.719 54.840 0.009 0.000 0.749 476 L CB -0.620 41.449 42.059 0.018 0.000 0.901 476 L HN 0.383 nan 8.230 nan 0.000 0.433 477 E N 0.390 120.605 120.200 0.026 0.000 2.147 477 E HA -0.267 4.083 4.350 0.000 0.000 0.199 477 E C 1.729 178.343 176.600 0.023 0.000 1.005 477 E CA 1.490 57.906 56.400 0.026 0.000 0.810 477 E CB 0.100 29.820 29.700 0.032 0.000 0.736 477 E HN 0.470 nan 8.360 nan 0.000 0.460 478 E N -1.013 119.202 120.200 0.024 0.000 2.481 478 E HA 0.006 4.356 4.350 0.000 0.000 0.195 478 E C 1.082 177.688 176.600 0.009 0.000 1.047 478 E CA 0.587 57.000 56.400 0.022 0.000 0.867 478 E CB 0.492 30.211 29.700 0.030 0.000 0.858 478 E HN 0.481 nan 8.360 nan 0.000 0.513 479 G N 1.589 110.390 108.800 0.002 0.000 2.179 479 G HA2 -0.305 3.655 3.960 0.000 0.000 0.257 479 G HA3 -0.305 3.655 3.960 0.000 0.000 0.257 479 G C 1.077 175.963 174.900 -0.024 0.000 1.010 479 G CA 0.518 45.611 45.100 -0.011 0.000 0.736 479 G HN 0.259 nan 8.290 nan 0.000 0.513 480 V N -0.457 119.443 119.914 -0.024 0.000 2.427 480 V HA 0.120 4.240 4.120 0.000 0.000 0.248 480 V C 1.651 177.707 176.094 -0.063 0.000 1.051 480 V CA 1.797 64.074 62.300 -0.039 0.000 1.048 480 V CB -0.172 31.631 31.823 -0.034 0.000 0.666 480 V HN 0.458 nan 8.190 nan 0.000 0.456 481 L N 0.699 121.886 121.223 -0.061 0.000 2.329 481 L HA 0.455 4.795 4.340 0.000 0.000 0.279 481 L C -0.187 176.648 176.870 -0.058 0.000 1.014 481 L CA -0.542 54.252 54.840 -0.077 0.000 0.814 481 L CB 1.362 43.368 42.059 -0.089 0.000 1.257 481 L HN 0.073 nan 8.230 nan 0.000 0.424 482 N N 4.426 123.084 118.700 -0.071 0.000 2.420 482 N HA 0.139 4.879 4.740 0.000 0.000 0.262 482 N C -1.747 173.749 175.510 -0.024 0.000 1.144 482 N CA -1.753 51.268 53.050 -0.049 0.000 0.952 482 N CB 1.332 39.777 38.487 -0.070 0.000 1.081 482 N HN 0.296 nan 8.380 nan 0.000 0.480 483 P HA -0.071 nan 4.420 nan 0.000 0.223 483 P C 0.417 177.729 177.300 0.020 0.000 1.151 483 P CA 1.107 64.213 63.100 0.011 0.000 0.787 483 P CB 0.459 32.171 31.700 0.019 0.000 0.788 484 E N -0.449 119.762 120.200 0.019 0.000 2.208 484 E HA -0.054 4.296 4.350 0.000 0.000 0.193 484 E C 0.968 177.595 176.600 0.045 0.000 0.988 484 E CA 1.450 57.869 56.400 0.031 0.000 0.828 484 E CB -0.243 29.476 29.700 0.031 0.000 0.763 484 E HN 0.342 nan 8.360 nan 0.000 0.478 485 T N -1.674 112.904 114.554 0.041 0.000 3.266 485 T HA 0.209 4.559 4.350 0.000 0.000 0.278 485 T C 0.027 174.748 174.700 0.034 0.000 1.010 485 T CA -0.494 61.647 62.100 0.068 0.000 0.909 485 T CB 0.614 69.551 68.868 0.116 0.000 1.122 485 T HN -0.233 nan 8.240 nan 0.000 0.536 486 T N 1.513 116.078 114.554 0.019 0.000 2.921 486 T HA 0.555 4.905 4.350 0.000 0.000 0.297 486 T C -0.789 173.931 174.700 0.034 0.000 1.013 486 T CA -0.519 61.574 62.100 -0.011 0.000 0.990 486 T CB 2.077 70.926 68.868 -0.032 0.000 1.023 486 T HN 0.099 nan 8.240 nan 0.000 0.447 487 V N 3.765 123.712 119.914 0.055 0.000 2.370 487 V HA 0.444 4.564 4.120 0.000 0.000 0.283 487 V C -0.001 176.142 176.094 0.082 0.000 1.023 487 V CA -0.711 61.640 62.300 0.086 0.000 0.857 487 V CB 1.578 33.482 31.823 0.136 0.000 0.985 487 V HN 0.719 nan 8.190 nan 0.000 0.443 488 V N 4.454 124.443 119.914 0.124 0.000 2.439 488 V HA 0.888 5.008 4.120 0.000 0.000 0.282 488 V C 0.387 176.636 176.094 0.258 0.000 1.039 488 V CA -0.052 62.342 62.300 0.157 0.000 0.913 488 V CB 1.188 33.095 31.823 0.140 0.000 0.983 488 V HN 1.065 nan 8.190 nan 0.000 0.460 489 A N 5.136 128.116 122.820 0.267 0.000 2.609 489 A HA 0.875 5.195 4.320 0.000 0.000 0.291 489 A C -1.223 176.606 177.584 0.408 0.000 1.096 489 A CA -0.632 51.629 52.037 0.373 0.000 0.684 489 A CB 1.383 20.577 19.000 0.323 0.000 1.282 489 A HN 0.680 nan 8.150 nan 0.000 0.412 490 I N 1.305 122.067 120.570 0.320 0.000 2.339 490 I HA 0.315 4.485 4.170 0.000 0.000 0.290 490 I C -0.778 175.362 176.117 0.039 0.000 0.994 490 I CA -0.363 61.008 61.300 0.119 0.000 1.191 490 I CB 1.296 39.346 38.000 0.084 0.000 1.343 490 I HN 0.623 nan 8.210 nan 0.000 0.458 491 F N 10.187 129.804 119.950 -0.554 0.000 2.438 491 F HA 0.392 4.919 4.527 0.000 0.000 0.356 491 F C -1.642 173.853 175.800 -0.510 0.000 1.099 491 F CA -2.629 54.887 58.000 -0.806 0.000 1.185 491 F CB 0.829 39.114 39.000 -1.192 0.000 1.115 491 F HN 0.325 nan 8.300 nan 0.000 0.526 492 P HA -0.040 nan 4.420 nan 0.000 0.245 492 P C 0.231 177.088 177.300 -0.739 0.000 1.212 492 P CA 0.304 63.080 63.100 -0.540 0.000 0.774 492 P CB 0.111 31.688 31.700 -0.204 0.000 0.999 493 S N 1.380 116.325 115.700 -1.259 0.000 2.564 493 S HA 0.301 4.771 4.470 0.000 0.000 0.278 493 S C -2.292 171.923 174.600 -0.642 0.000 1.333 493 S CA -1.310 56.306 58.200 -0.974 0.000 1.048 493 S CB -0.228 62.437 63.200 -0.892 0.000 0.900 493 S HN -0.064 nan 8.310 nan 0.000 0.505 494 P HA 0.101 nan 4.420 nan 0.000 0.268 494 P C -0.762 176.530 177.300 -0.013 0.000 1.208 494 P CA -0.124 62.837 63.100 -0.232 0.000 0.777 494 P CB 0.340 31.877 31.700 -0.272 0.000 0.875 495 M N 3.452 123.173 119.600 0.201 0.000 2.180 495 M HA 0.342 4.822 4.480 0.000 0.000 0.350 495 M C 0.293 176.721 176.300 0.214 0.000 1.125 495 M CA 0.458 55.798 55.300 0.067 0.000 1.031 495 M CB 0.784 33.261 32.600 -0.205 0.000 1.623 495 M HN 0.268 nan 8.290 nan 0.000 0.451 496 M N 3.029 122.661 119.600 0.053 0.000 2.367 496 M HA 0.226 4.706 4.480 0.000 0.000 0.256 496 M C -0.729 175.994 176.300 0.704 0.000 1.091 496 M CA 0.177 55.588 55.300 0.184 0.000 1.049 496 M CB 0.404 32.907 32.600 -0.161 0.000 1.406 496 M HN 0.735 nan 8.290 nan 0.000 0.498 497 Y N -0.067 120.517 120.300 0.474 0.000 3.078 497 Y HA -0.262 4.288 4.550 -0.000 0.000 0.202 497 Y C 0.770 177.055 175.900 0.642 0.000 1.322 497 Y CA 0.360 58.764 58.100 0.507 0.000 1.118 497 Y CB -2.323 36.418 38.460 0.469 0.000 1.343 497 Y HN 0.354 nan 8.280 nan 0.000 0.499 498 A N -0.402 122.595 122.820 0.294 0.000 2.574 498 A HA 0.599 4.919 4.320 0.000 0.000 0.283 498 A C 1.740 179.017 177.584 -0.511 0.000 1.270 498 A CA 0.671 52.689 52.037 -0.031 0.000 0.945 498 A CB -0.459 18.175 19.000 -0.609 0.000 1.127 498 A HN 1.632 nan 8.150 nan 0.000 0.522 499 G N 0.885 109.413 108.800 -0.453 0.000 2.611 499 G HA2 -0.334 3.626 3.960 0.000 0.000 0.301 499 G HA3 -0.334 3.626 3.960 0.000 0.000 0.301 499 G C -0.891 173.743 174.900 -0.443 0.000 1.233 499 G CA 0.519 45.215 45.100 -0.674 0.000 0.993 499 G HN 0.275 nan 8.290 nan 0.000 0.553 500 P HA -0.022 nan 4.420 nan 0.000 0.217 500 P C 2.014 179.199 177.300 -0.192 0.000 1.148 500 P CA 2.682 65.670 63.100 -0.188 0.000 0.828 500 P CB -0.321 31.320 31.700 -0.097 0.000 0.783 501 T N -0.652 113.743 114.554 -0.264 0.000 2.777 501 T HA -0.171 4.179 4.350 0.000 0.000 0.266 501 T C 1.775 176.339 174.700 -0.227 0.000 1.040 501 T CA 1.474 63.430 62.100 -0.241 0.000 1.141 501 T CB -0.572 68.109 68.868 -0.312 0.000 0.868 501 T HN 0.322 nan 8.240 nan 0.000 0.444 502 E N 0.382 120.413 120.200 -0.283 0.000 2.107 502 E HA -0.076 4.274 4.350 0.000 0.000 0.191 502 E C 2.224 178.623 176.600 -0.334 0.000 0.982 502 E CA 0.544 56.781 56.400 -0.272 0.000 0.809 502 E CB -0.174 29.339 29.700 -0.311 0.000 0.756 502 E HN 0.219 nan 8.360 nan 0.000 0.459 503 V N 0.953 120.716 119.914 -0.252 0.000 2.469 503 V HA -0.307 3.813 4.120 0.000 0.000 0.251 503 V C 2.010 178.024 176.094 -0.133 0.000 1.064 503 V CA 2.173 64.383 62.300 -0.150 0.000 1.066 503 V CB -0.279 31.533 31.823 -0.018 0.000 0.667 503 V HN 0.375 nan 8.190 nan 0.000 0.461 504 Q N -1.043 118.695 119.800 -0.104 0.000 2.084 504 Q HA -0.249 4.091 4.340 0.000 0.000 0.202 504 Q C 2.077 178.067 176.000 -0.016 0.000 0.978 504 Q CA 2.239 57.996 55.803 -0.077 0.000 0.844 504 Q CB -0.369 28.346 28.738 -0.038 0.000 0.898 504 Q HN 0.922 nan 8.270 nan 0.000 0.426 505 W N 1.152 122.366 121.300 -0.144 0.000 2.358 505 W HA -0.227 4.433 4.660 0.000 0.000 0.303 505 W C 1.312 177.860 176.519 0.048 0.000 1.208 505 W CA 1.589 58.913 57.345 -0.035 0.000 1.274 505 W CB -0.288 29.158 29.460 -0.023 0.000 1.138 505 W HN 0.338 nan 8.180 nan 0.000 0.515 506 H N -0.668 118.233 119.070 -0.283 0.000 2.353 506 H HA -0.218 4.338 4.556 0.000 0.000 0.300 506 H C 2.654 177.631 175.328 -0.585 0.000 1.090 506 H CA 1.527 57.287 56.048 -0.480 0.000 1.327 506 H CB -0.398 29.265 29.762 -0.165 0.000 1.383 506 H HN 0.139 nan 8.280 nan 0.000 0.508 507 C N 1.730 120.696 119.300 -0.556 0.000 2.453 507 C HA -0.126 4.334 4.460 0.000 0.000 0.277 507 C C 2.968 177.672 174.990 -0.477 0.000 1.262 507 C CA 1.346 59.781 59.018 -0.971 0.000 1.718 507 C CB -0.688 26.517 27.740 -0.891 0.000 2.031 507 C HN 0.627 nan 8.230 nan 0.000 0.480 508 R N 1.454 121.788 120.500 -0.278 0.000 2.115 508 R HA 0.083 4.423 4.340 0.000 0.000 0.230 508 R C 2.086 178.319 176.300 -0.111 0.000 1.111 508 R CA 1.827 57.849 56.100 -0.130 0.000 0.976 508 R CB -0.752 29.552 30.300 0.006 0.000 0.870 508 R HN 0.428 nan 8.270 nan 0.000 0.445 509 A N 1.332 123.993 122.820 -0.264 0.000 1.933 509 A HA -0.063 4.257 4.320 0.000 0.000 0.218 509 A C 2.079 179.707 177.584 0.073 0.000 1.175 509 A CA 1.307 53.256 52.037 -0.147 0.000 0.628 509 A CB -0.280 18.344 19.000 -0.628 0.000 0.814 509 A HN 0.254 nan 8.150 nan 0.000 0.444 510 R N -1.127 119.325 120.500 -0.080 0.000 2.148 510 R HA 0.090 4.430 4.340 0.000 0.000 0.223 510 R C 2.113 178.451 176.300 0.063 0.000 1.088 510 R CA 1.278 57.418 56.100 0.067 0.000 0.985 510 R CB -0.616 29.744 30.300 0.100 0.000 0.880 510 R HN 0.699 nan 8.270 nan 0.000 0.451 511 M N -0.158 119.440 119.600 -0.004 0.000 2.117 511 M HA -0.160 4.320 4.480 0.000 0.000 0.262 511 M C 1.450 177.761 176.300 0.018 0.000 1.065 511 M CA 1.539 56.834 55.300 -0.009 0.000 1.114 511 M CB 0.091 32.666 32.600 -0.042 0.000 1.361 511 M HN 0.004 nan 8.290 nan 0.000 0.408 512 V N 0.731 120.669 119.914 0.040 0.000 2.407 512 V HA -0.217 3.903 4.120 0.000 0.000 0.248 512 V C 2.270 178.361 176.094 -0.006 0.000 1.055 512 V CA 1.809 64.122 62.300 0.021 0.000 1.049 512 V CB -1.232 30.614 31.823 0.039 0.000 0.662 512 V HN 0.637 nan 8.190 nan 0.000 0.455 513 A N -0.705 122.147 122.820 0.053 0.000 2.302 513 A HA 0.445 4.765 4.320 0.000 0.000 0.219 513 A C 1.811 179.510 177.584 0.192 0.000 1.243 513 A CA 0.848 52.933 52.037 0.081 0.000 0.856 513 A CB -0.560 18.550 19.000 0.185 0.000 0.893 513 A HN 1.177 nan 8.150 nan 0.000 0.491 514 G N -1.880 106.982 108.800 0.103 0.000 2.141 514 G HA2 0.089 4.049 3.960 0.000 0.000 0.242 514 G HA3 0.089 4.049 3.960 0.000 0.000 0.242 514 G C 0.413 175.292 174.900 -0.034 0.000 0.982 514 G CA 0.194 45.338 45.100 0.074 0.000 0.662 514 G HN 1.611 nan 8.290 nan 0.000 0.527 515 A N -0.416 122.389 122.820 -0.025 0.000 2.477 515 A HA 0.625 4.945 4.320 0.000 0.000 0.246 515 A C 0.990 178.531 177.584 -0.072 0.000 1.078 515 A CA 0.999 52.996 52.037 -0.067 0.000 0.770 515 A CB 0.130 19.150 19.000 0.033 0.000 1.011 515 A HN 0.519 nan 8.150 nan 0.000 0.494 516 N N 0.071 118.712 118.700 -0.099 0.000 2.415 516 N HA 0.247 4.987 4.740 0.000 0.000 0.174 516 N C -0.828 174.341 175.510 -0.569 0.000 1.048 516 N CA 0.476 53.343 53.050 -0.306 0.000 0.895 516 N CB 0.283 38.567 38.487 -0.338 0.000 1.036 516 N HN 0.631 nan 8.380 nan 0.000 0.449 517 F N -0.576 119.401 119.950 0.045 0.000 2.576 517 F HA 0.412 4.939 4.527 0.000 0.000 0.313 517 F C -1.061 174.868 175.800 0.215 0.000 1.078 517 F CA -1.151 56.918 58.000 0.115 0.000 0.921 517 F CB 1.521 40.575 39.000 0.090 0.000 1.232 517 F HN -0.186 nan 8.300 nan 0.000 0.459 518 Y N 3.275 123.730 120.300 0.258 0.000 2.346 518 Y HA 0.642 5.192 4.550 0.000 0.000 0.332 518 Y C -1.043 175.009 175.900 0.254 0.000 0.985 518 Y CA -1.092 57.127 58.100 0.198 0.000 1.112 518 Y CB 1.081 39.594 38.460 0.089 0.000 1.170 518 Y HN 0.488 nan 8.280 nan 0.000 0.447 519 I N 7.085 127.619 120.570 -0.061 0.000 2.416 519 I HA 0.363 4.533 4.170 0.000 0.000 0.288 519 I C -0.657 175.442 176.117 -0.030 0.000 1.051 519 I CA -0.569 60.823 61.300 0.153 0.000 1.375 519 I CB 1.040 39.264 38.000 0.373 0.000 1.407 519 I HN 0.414 nan 8.210 nan 0.000 0.516 520 V N 6.286 126.344 119.914 0.241 0.000 2.638 520 V HA 0.816 4.936 4.120 0.000 0.000 0.306 520 V C 0.138 176.421 176.094 0.315 0.000 1.052 520 V CA -0.076 62.366 62.300 0.236 0.000 0.885 520 V CB 1.703 33.703 31.823 0.295 0.000 0.999 520 V HN 0.855 nan 8.190 nan 0.000 0.424 521 G N 5.552 114.517 108.800 0.274 0.000 2.890 521 G HA2 0.483 4.443 3.960 0.000 0.000 0.189 521 G HA3 0.483 4.443 3.960 0.000 0.000 0.189 521 G C -0.170 174.857 174.900 0.212 0.000 1.342 521 G CA -0.798 44.475 45.100 0.289 0.000 1.026 521 G HN 0.880 nan 8.290 nan 0.000 0.579 522 R N 0.159 120.771 120.500 0.186 0.000 2.582 522 R HA 0.160 4.500 4.340 0.000 0.000 0.271 522 R C -0.389 175.987 176.300 0.127 0.000 1.078 522 R CA 0.562 56.745 56.100 0.139 0.000 1.127 522 R CB 0.107 30.467 30.300 0.100 0.000 1.038 522 R HN 0.537 nan 8.270 nan 0.000 0.500 523 D N 0.828 121.300 120.400 0.120 0.000 2.692 523 D HA -0.110 4.530 4.640 0.000 0.000 0.233 523 D C -1.951 174.434 176.300 0.142 0.000 1.172 523 D CA 0.537 54.617 54.000 0.133 0.000 0.636 523 D CB -0.250 40.622 40.800 0.120 0.000 1.028 523 D HN 0.583 nan 8.370 nan 0.000 0.419 524 P HA 0.237 nan 4.420 nan 0.000 0.268 524 P C 0.600 177.963 177.300 0.105 0.000 1.205 524 P CA 0.776 63.947 63.100 0.119 0.000 0.771 524 P CB 1.272 33.047 31.700 0.124 0.000 0.858 525 A N 1.488 124.384 122.820 0.127 0.000 2.861 525 A HA -0.131 4.189 4.320 0.000 0.000 0.261 525 A C 0.921 178.637 177.584 0.219 0.000 1.351 525 A CA 1.223 53.333 52.037 0.122 0.000 0.904 525 A CB -2.338 16.655 19.000 -0.013 0.000 1.076 525 A HN 0.845 nan 8.150 nan 0.000 0.729 526 G N -1.658 107.302 108.800 0.267 0.000 2.547 526 G HA2 0.805 4.765 3.960 0.000 0.000 0.291 526 G HA3 0.805 4.765 3.960 0.000 0.000 0.291 526 G C -0.236 174.905 174.900 0.402 0.000 1.211 526 G CA -0.116 45.221 45.100 0.396 0.000 0.950 526 G HN 1.856 nan 8.290 nan 0.000 0.504 527 M N -1.485 118.328 119.600 0.356 0.000 2.732 527 M HA 0.530 5.010 4.480 0.000 0.000 0.272 527 M C -3.203 173.169 176.300 0.120 0.000 1.203 527 M CA -1.758 53.665 55.300 0.204 0.000 0.841 527 M CB 1.945 34.623 32.600 0.130 0.000 1.685 527 M HN 0.203 nan 8.290 nan 0.000 0.492 528 P HA 0.147 nan 4.420 nan 0.000 0.274 528 P C -1.186 176.145 177.300 0.051 0.000 1.231 528 P CA 0.037 63.172 63.100 0.059 0.000 0.790 528 P CB 0.287 32.015 31.700 0.047 0.000 0.951 529 H N 3.927 122.987 119.070 -0.016 0.000 3.046 529 H HA 0.026 4.582 4.556 -0.000 0.000 0.303 529 H C -1.405 173.913 175.328 -0.018 0.000 1.002 529 H CA -1.247 54.789 56.048 -0.020 0.000 1.460 529 H CB 0.315 30.060 29.762 -0.027 0.000 1.493 529 H HN 0.237 nan 8.280 nan 0.000 0.559 530 P HA -0.191 nan 4.420 nan 0.000 0.217 530 P C 1.002 178.381 177.300 0.131 0.000 1.151 530 P CA 1.371 64.513 63.100 0.069 0.000 0.849 530 P CB 0.545 32.251 31.700 0.009 0.000 0.787 531 E N -1.115 119.249 120.200 0.274 0.000 2.035 531 E HA -0.059 4.291 4.350 0.000 0.000 0.191 531 E C 2.060 178.675 176.600 0.025 0.000 0.966 531 E CA 1.969 58.438 56.400 0.116 0.000 0.823 531 E CB -1.615 28.132 29.700 0.079 0.000 0.791 531 E HN 0.315 nan 8.360 nan 0.000 0.459 532 T N -2.277 112.241 114.554 -0.060 0.000 3.043 532 T HA 0.185 4.535 4.350 0.000 0.000 0.263 532 T C 1.658 176.350 174.700 -0.012 0.000 1.094 532 T CA 1.220 63.269 62.100 -0.085 0.000 1.127 532 T CB 0.041 68.794 68.868 -0.192 0.000 0.905 532 T HN 0.398 nan 8.240 nan 0.000 0.490 533 G N 1.299 110.125 108.800 0.043 0.000 2.234 533 G HA2 -0.290 3.670 3.960 0.000 0.000 0.260 533 G HA3 -0.290 3.670 3.960 0.000 0.000 0.260 533 G C 0.101 175.029 174.900 0.046 0.000 0.987 533 G CA 0.345 45.473 45.100 0.046 0.000 0.625 533 G HN 0.755 nan 8.290 nan 0.000 0.532 534 K N 1.225 121.648 120.400 0.037 0.000 2.355 534 K HA 0.224 4.544 4.320 0.000 0.000 0.270 534 K C -0.061 176.573 176.600 0.057 0.000 1.003 534 K CA -0.367 55.939 56.287 0.032 0.000 0.957 534 K CB 0.177 32.679 32.500 0.003 0.000 0.939 534 K HN 0.177 nan 8.250 nan 0.000 0.482 535 D N 3.342 123.767 120.400 0.041 0.000 2.586 535 D HA -0.136 4.504 4.640 0.000 0.000 0.234 535 D C 1.202 177.508 176.300 0.011 0.000 1.132 535 D CA 0.189 54.218 54.000 0.047 0.000 0.860 535 D CB 0.649 41.478 40.800 0.049 0.000 1.159 535 D HN 0.322 nan 8.370 nan 0.000 0.490 536 L N 3.599 124.796 121.223 -0.043 0.000 2.079 536 L HA -0.153 4.187 4.340 0.000 0.000 0.210 536 L C 0.004 176.546 176.870 -0.547 0.000 1.081 536 L CA 1.765 56.416 54.840 -0.314 0.000 0.752 536 L CB -0.428 41.360 42.059 -0.452 0.000 0.896 536 L HN 0.370 nan 8.230 nan 0.000 0.433 537 Y N -0.879 119.483 120.300 0.105 0.000 2.485 537 Y HA 0.397 4.947 4.550 -0.000 0.000 0.345 537 Y C 0.437 176.328 175.900 -0.016 0.000 0.998 537 Y CA -1.598 56.544 58.100 0.070 0.000 1.059 537 Y CB 0.581 39.105 38.460 0.106 0.000 1.234 537 Y HN -0.174 nan 8.280 nan 0.000 0.461 538 E N 5.239 125.430 120.200 -0.014 0.000 2.498 538 E HA -0.002 4.348 4.350 0.000 0.000 0.252 538 E C -1.658 174.872 176.600 -0.117 0.000 1.025 538 E CA -1.119 55.127 56.400 -0.257 0.000 0.938 538 E CB 0.934 30.073 29.700 -0.935 0.000 0.947 538 E HN 0.402 nan 8.360 nan 0.000 0.478 539 P HA -0.178 nan 4.420 nan 0.000 0.218 539 P C 1.049 178.399 177.300 0.082 0.000 1.146 539 P CA 1.227 64.358 63.100 0.052 0.000 0.813 539 P CB 0.190 31.910 31.700 0.034 0.000 0.778 540 S N -2.412 113.334 115.700 0.076 0.000 2.528 540 S HA -0.048 4.422 4.470 0.000 0.000 0.219 540 S C 1.802 176.546 174.600 0.239 0.000 0.985 540 S CA 0.012 58.300 58.200 0.147 0.000 0.914 540 S CB -1.419 61.870 63.200 0.149 0.000 0.776 540 S HN 0.299 nan 8.310 nan 0.000 0.526 541 H N 1.112 120.234 119.070 0.087 0.000 2.363 541 H HA 0.042 4.598 4.556 -0.000 0.000 0.301 541 H C 2.555 177.913 175.328 0.050 0.000 1.074 541 H CA 0.558 56.649 56.048 0.071 0.000 1.354 541 H CB -0.412 29.403 29.762 0.087 0.000 1.397 541 H HN 0.570 nan 8.280 nan 0.000 0.516 542 G N 0.944 109.852 108.800 0.179 0.000 2.553 542 G HA2 -0.354 3.606 3.960 0.000 0.000 0.218 542 G HA3 -0.354 3.606 3.960 0.000 0.000 0.218 542 G C 1.914 176.876 174.900 0.102 0.000 1.195 542 G CA 1.119 46.279 45.100 0.099 0.000 0.779 542 G HN 0.473 nan 8.290 nan 0.000 0.577 543 A N 0.382 123.278 122.820 0.127 0.000 1.898 543 A HA 0.037 4.358 4.320 0.000 0.000 0.216 543 A C 2.320 179.957 177.584 0.088 0.000 1.181 543 A CA 2.016 54.126 52.037 0.122 0.000 0.620 543 A CB -0.341 18.739 19.000 0.134 0.000 0.819 543 A HN 0.400 nan 8.150 nan 0.000 0.442 544 K N -0.450 120.001 120.400 0.085 0.000 2.002 544 K HA -0.091 4.229 4.320 0.000 0.000 0.209 544 K C 1.920 178.531 176.600 0.018 0.000 1.048 544 K CA 1.553 57.869 56.287 0.049 0.000 0.930 544 K CB -0.432 32.096 32.500 0.046 0.000 0.714 544 K HN 0.283 nan 8.250 nan 0.000 0.438 545 V N 1.610 121.530 119.914 0.010 0.000 2.287 545 V HA -0.250 3.870 4.120 0.000 0.000 0.248 545 V C 2.227 178.319 176.094 -0.004 0.000 1.053 545 V CA 1.503 63.796 62.300 -0.013 0.000 1.027 545 V CB -0.417 31.392 31.823 -0.024 0.000 0.646 545 V HN 0.260 nan 8.190 nan 0.000 0.447 546 L N 0.945 122.176 121.223 0.013 0.000 2.042 546 L HA -0.180 4.160 4.340 0.000 0.000 0.210 546 L C 2.758 179.636 176.870 0.014 0.000 1.076 546 L CA 2.789 57.635 54.840 0.009 0.000 0.749 546 L CB -1.010 41.073 42.059 0.040 0.000 0.893 546 L HN 0.646 nan 8.230 nan 0.000 0.432 547 T N -2.929 111.643 114.554 0.029 0.000 2.962 547 T HA -0.211 4.139 4.350 0.000 0.000 0.270 547 T C 1.438 176.142 174.700 0.008 0.000 1.088 547 T CA 1.428 63.542 62.100 0.024 0.000 1.127 547 T CB -0.485 68.400 68.868 0.028 0.000 0.883 547 T HN 0.558 nan 8.240 nan 0.000 0.493 548 M N -0.157 119.443 119.600 0.001 0.000 2.346 548 M HA 0.684 5.164 4.480 0.000 0.000 0.280 548 M C 0.591 176.885 176.300 -0.010 0.000 1.075 548 M CA -0.715 54.581 55.300 -0.006 0.000 0.989 548 M CB 0.225 32.821 32.600 -0.007 0.000 1.447 548 M HN 0.120 nan 8.290 nan 0.000 0.511 549 A N 3.602 126.415 122.820 -0.012 0.000 2.425 549 A HA 0.629 4.950 4.320 0.000 0.000 0.249 549 A C -2.215 175.360 177.584 -0.014 0.000 1.084 549 A CA -1.065 50.963 52.037 -0.015 0.000 0.781 549 A CB -0.339 18.648 19.000 -0.022 0.000 1.019 549 A HN 0.373 nan 8.150 nan 0.000 0.490 550 P HA 0.406 nan 4.420 nan 0.000 0.277 550 P C 0.567 177.863 177.300 -0.007 0.000 1.240 550 P CA 0.878 63.973 63.100 -0.008 0.000 0.798 550 P CB 1.120 32.818 31.700 -0.004 0.000 0.979 551 G N 1.077 109.871 108.800 -0.010 0.000 2.137 551 G HA2 -0.197 3.763 3.960 0.000 0.000 0.237 551 G HA3 -0.197 3.763 3.960 0.000 0.000 0.237 551 G C 0.051 174.943 174.900 -0.012 0.000 1.002 551 G CA 0.042 45.138 45.100 -0.005 0.000 0.702 551 G HN 0.499 nan 8.290 nan 0.000 0.515 552 L N 0.041 121.249 121.223 -0.025 0.000 3.083 552 L HA 0.465 4.805 4.340 0.000 0.000 0.286 552 L C 1.809 178.653 176.870 -0.043 0.000 1.307 552 L CA -0.487 54.328 54.840 -0.040 0.000 0.897 552 L CB 0.383 42.409 42.059 -0.056 0.000 1.306 552 L HN 0.221 nan 8.230 nan 0.000 0.569 553 I N 0.419 120.968 120.570 -0.035 0.000 2.676 553 I HA -0.173 3.997 4.170 0.000 0.000 0.259 553 I C 1.982 178.070 176.117 -0.048 0.000 1.194 553 I CA 1.608 62.887 61.300 -0.036 0.000 1.473 553 I CB 0.450 38.434 38.000 -0.027 0.000 1.096 553 I HN 0.492 nan 8.210 nan 0.000 0.443 554 T N -1.882 112.638 114.554 -0.056 0.000 3.145 554 T HA 0.263 4.613 4.350 0.000 0.000 0.255 554 T C 0.029 174.658 174.700 -0.117 0.000 1.039 554 T CA -0.266 61.790 62.100 -0.074 0.000 0.928 554 T CB -0.107 68.726 68.868 -0.057 0.000 1.029 554 T HN 0.117 nan 8.240 nan 0.000 0.554 555 L N 0.924 122.077 121.223 -0.116 0.000 2.365 555 L HA 0.632 4.972 4.340 0.000 0.000 0.273 555 L C -0.791 175.992 176.870 -0.145 0.000 1.000 555 L CA -0.780 53.971 54.840 -0.148 0.000 0.819 555 L CB 2.346 44.350 42.059 -0.092 0.000 1.284 555 L HN 0.111 nan 8.230 nan 0.000 0.418 556 E N 4.956 125.014 120.200 -0.235 0.000 2.156 556 E HA 0.332 4.682 4.350 0.000 0.000 0.279 556 E C -0.956 175.690 176.600 0.077 0.000 0.965 556 E CA -0.856 55.475 56.400 -0.114 0.000 0.789 556 E CB 1.029 30.605 29.700 -0.206 0.000 1.098 556 E HN 0.471 nan 8.360 nan 0.000 0.397 557 I N 4.648 125.282 120.570 0.106 0.000 2.474 557 I HA 0.105 4.275 4.170 0.000 0.000 0.287 557 I C -0.071 176.154 176.117 0.180 0.000 1.048 557 I CA -0.530 60.877 61.300 0.178 0.000 1.383 557 I CB 1.113 39.190 38.000 0.128 0.000 1.412 557 I HN 0.337 nan 8.210 nan 0.000 0.531 558 V N 8.217 128.263 119.914 0.221 0.000 2.266 558 V HA 0.257 4.377 4.120 0.000 0.000 0.271 558 V C -2.201 173.929 176.094 0.059 0.000 1.032 558 V CA -1.445 60.924 62.300 0.116 0.000 0.806 558 V CB 1.007 32.946 31.823 0.194 0.000 1.052 558 V HN 0.612 nan 8.190 nan 0.000 0.449 559 P HA 0.495 nan 4.420 nan 0.000 0.284 559 P C -1.043 176.129 177.300 -0.214 0.000 1.253 559 P CA -0.242 62.855 63.100 -0.005 0.000 0.800 559 P CB 1.088 32.793 31.700 0.008 0.000 0.961 560 F N 1.402 121.419 119.950 0.111 0.000 2.561 560 F HA 0.466 4.993 4.527 -0.000 0.000 0.321 560 F C 1.390 177.265 175.800 0.125 0.000 1.065 560 F CA -0.832 57.236 58.000 0.114 0.000 0.934 560 F CB 1.973 41.088 39.000 0.192 0.000 1.215 560 F HN 0.199 nan 8.300 nan 0.000 0.471 561 R N 0.465 121.160 120.500 0.325 0.000 2.580 561 R HA 0.617 4.957 4.340 0.000 0.000 0.267 561 R C -1.007 175.511 176.300 0.364 0.000 1.125 561 R CA -0.884 55.378 56.100 0.270 0.000 1.188 561 R CB 0.070 30.477 30.300 0.180 0.000 1.155 561 R HN 0.323 nan 8.270 nan 0.000 0.586 562 V N 0.919 121.005 119.914 0.288 0.000 2.599 562 V HA 0.167 4.287 4.120 0.000 0.000 0.300 562 V C 0.587 176.859 176.094 0.296 0.000 1.034 562 V CA 0.182 62.623 62.300 0.236 0.000 1.115 562 V CB 0.444 32.347 31.823 0.133 0.000 0.934 562 V HN 0.849 nan 8.190 nan 0.000 0.485 563 A N 4.459 127.403 122.820 0.207 0.000 2.312 563 A HA 0.949 5.269 4.320 0.000 0.000 0.326 563 A C 0.071 177.753 177.584 0.162 0.000 1.172 563 A CA 0.087 52.193 52.037 0.115 0.000 0.821 563 A CB 1.300 20.285 19.000 -0.026 0.000 1.166 563 A HN 1.598 nan 8.150 nan 0.000 0.493 564 A N 0.572 123.530 122.820 0.229 0.000 2.612 564 A HA 0.552 4.872 4.320 0.000 0.000 0.293 564 A C -1.374 176.473 177.584 0.439 0.000 1.075 564 A CA -0.564 51.695 52.037 0.371 0.000 0.680 564 A CB 0.355 19.655 19.000 0.500 0.000 1.279 564 A HN 1.288 nan 8.150 nan 0.000 0.411 565 Y N 2.409 122.875 120.300 0.277 0.000 2.650 565 Y HA 0.187 4.737 4.550 0.000 0.000 0.342 565 Y C 0.608 176.586 175.900 0.129 0.000 1.110 565 Y CA 0.515 58.718 58.100 0.171 0.000 1.438 565 Y CB 0.298 38.799 38.460 0.069 0.000 1.181 565 Y HN 0.661 nan 8.280 nan 0.000 0.526 566 N N 5.559 123.990 118.700 -0.448 0.000 2.422 566 N HA 0.065 4.805 4.740 0.000 0.000 0.264 566 N C 0.374 175.429 175.510 -0.758 0.000 1.063 566 N CA 0.052 52.697 53.050 -0.674 0.000 0.959 566 N CB 1.197 39.317 38.487 -0.610 0.000 1.087 566 N HN 0.722 nan 8.380 nan 0.000 0.483 567 K N 3.199 123.330 120.400 -0.449 0.000 2.076 567 K HA -0.061 4.259 4.320 0.000 0.000 0.204 567 K C 2.146 178.611 176.600 -0.224 0.000 1.051 567 K CA 1.625 57.785 56.287 -0.211 0.000 0.949 567 K CB 0.017 32.471 32.500 -0.078 0.000 0.726 567 K HN 0.583 nan 8.250 nan 0.000 0.443 568 K N 1.763 121.999 120.400 -0.273 0.000 2.147 568 K HA -0.139 4.181 4.320 0.000 0.000 0.205 568 K C 1.734 178.204 176.600 -0.216 0.000 1.049 568 K CA 1.807 57.961 56.287 -0.221 0.000 0.936 568 K CB -0.459 31.898 32.500 -0.240 0.000 0.722 568 K HN 0.184 nan 8.250 nan 0.000 0.446 569 K N -0.942 119.289 120.400 -0.282 0.000 2.367 569 K HA 0.062 4.382 4.320 0.000 0.000 0.194 569 K C -0.073 176.390 176.600 -0.228 0.000 1.027 569 K CA -0.028 56.119 56.287 -0.234 0.000 1.075 569 K CB 0.656 33.015 32.500 -0.235 0.000 0.845 569 K HN 0.118 nan 8.250 nan 0.000 0.529 570 K N 0.603 120.827 120.400 -0.294 0.000 3.274 570 K HA -0.203 4.117 4.320 0.000 0.000 0.300 570 K C -0.226 176.215 176.600 -0.266 0.000 1.230 570 K CA 1.244 57.401 56.287 -0.217 0.000 0.884 570 K CB -1.424 31.045 32.500 -0.051 0.000 1.242 570 K HN 0.563 nan 8.250 nan 0.000 0.467 571 R N -1.862 118.357 120.500 -0.468 0.000 2.869 571 R HA 0.582 4.922 4.340 0.000 0.000 0.263 571 R C -0.167 175.933 176.300 -0.332 0.000 1.066 571 R CA -1.173 54.764 56.100 -0.271 0.000 0.960 571 R CB 0.584 30.802 30.300 -0.136 0.000 1.221 571 R HN -0.202 nan 8.270 nan 0.000 0.474 572 M N 1.492 121.045 119.600 -0.079 0.000 2.217 572 M HA 0.285 4.765 4.480 0.000 0.000 0.354 572 M C -0.745 175.509 176.300 -0.077 0.000 1.225 572 M CA 0.276 55.570 55.300 -0.011 0.000 1.137 572 M CB 0.386 33.006 32.600 0.032 0.000 1.576 572 M HN 0.749 nan 8.290 nan 0.000 0.461 573 D N 1.095 121.493 120.400 -0.004 0.000 2.615 573 D HA 0.366 5.006 4.640 0.000 0.000 0.267 573 D C -1.663 174.664 176.300 0.046 0.000 1.236 573 D CA -0.392 53.604 54.000 -0.005 0.000 0.839 573 D CB 1.071 41.949 40.800 0.129 0.000 1.380 573 D HN 0.322 nan 8.370 nan 0.000 0.433 574 Y N 1.271 121.706 120.300 0.224 0.000 2.465 574 Y HA 0.187 4.737 4.550 0.000 0.000 0.331 574 Y C 0.077 176.005 175.900 0.047 0.000 1.102 574 Y CA -0.121 58.077 58.100 0.163 0.000 1.358 574 Y CB 0.117 38.668 38.460 0.151 0.000 1.213 574 Y HN 0.250 nan 8.280 nan 0.000 0.525 575 Y N 3.739 123.968 120.300 -0.118 0.000 2.620 575 Y HA 0.166 4.716 4.550 0.000 0.000 0.330 575 Y C -0.266 175.452 175.900 -0.302 0.000 1.186 575 Y CA -0.183 57.520 58.100 -0.663 0.000 1.467 575 Y CB 0.351 38.620 38.460 -0.317 0.000 1.262 575 Y HN 0.704 nan 8.280 nan 0.000 0.550 576 D N 2.757 122.548 120.400 -1.014 0.000 2.964 576 D HA 0.307 4.947 4.640 0.000 0.000 0.234 576 D C -0.137 175.868 176.300 -0.493 0.000 1.223 576 D CA -0.462 53.266 54.000 -0.455 0.000 0.889 576 D CB 1.869 42.683 40.800 0.024 0.000 1.609 576 D HN 0.468 nan 8.370 nan 0.000 0.523 577 S N 2.040 117.528 115.700 -0.353 0.000 2.371 577 S HA -0.120 4.350 4.470 0.000 0.000 0.224 577 S C 1.520 176.095 174.600 -0.042 0.000 1.029 577 S CA 0.371 58.471 58.200 -0.165 0.000 0.978 577 S CB -0.128 63.024 63.200 -0.080 0.000 0.833 577 S HN 0.602 nan 8.310 nan 0.000 0.466 578 E N 0.779 120.929 120.200 -0.083 0.000 2.284 578 E HA -0.169 4.181 4.350 0.000 0.000 0.200 578 E C 0.275 176.653 176.600 -0.370 0.000 1.008 578 E CA 1.081 57.358 56.400 -0.204 0.000 0.829 578 E CB -0.096 29.455 29.700 -0.247 0.000 0.744 578 E HN 0.659 nan 8.360 nan 0.000 0.491 579 H N -2.358 116.762 119.070 0.084 0.000 2.575 579 H HA 0.077 4.633 4.556 0.000 0.000 0.256 579 H C 1.012 176.451 175.328 0.185 0.000 1.162 579 H CA -0.001 56.105 56.048 0.097 0.000 0.969 579 H CB 0.279 30.081 29.762 0.067 0.000 1.796 579 H HN 0.142 nan 8.280 nan 0.000 0.607 580 H N 1.213 120.382 119.070 0.166 0.000 2.394 580 H HA -0.144 4.412 4.556 0.000 0.000 0.297 580 H C 1.576 177.051 175.328 0.244 0.000 1.113 580 H CA 1.889 58.070 56.048 0.221 0.000 1.277 580 H CB 0.392 30.224 29.762 0.117 0.000 1.370 580 H HN 0.289 nan 8.280 nan 0.000 0.506 581 E N -0.067 120.053 120.200 -0.133 0.000 2.418 581 E HA -0.097 4.253 4.350 0.000 0.000 0.197 581 E C 0.959 177.461 176.600 -0.165 0.000 1.026 581 E CA 0.682 56.954 56.400 -0.212 0.000 0.862 581 E CB 0.066 29.737 29.700 -0.048 0.000 0.799 581 E HN 0.721 nan 8.360 nan 0.000 0.518 582 D N -0.443 119.862 120.400 -0.159 0.000 2.347 582 D HA -0.016 4.624 4.640 0.000 0.000 0.213 582 D C 0.247 176.264 176.300 -0.473 0.000 0.985 582 D CA 0.441 54.239 54.000 -0.336 0.000 0.879 582 D CB 0.047 40.558 40.800 -0.481 0.000 0.919 582 D HN 0.073 nan 8.370 nan 0.000 0.526 583 F N 0.694 120.577 119.950 -0.111 0.000 2.432 583 F HA 0.363 4.890 4.527 0.000 0.000 0.329 583 F C 0.699 176.400 175.800 -0.166 0.000 1.076 583 F CA -0.779 57.180 58.000 -0.067 0.000 1.018 583 F CB 1.783 40.836 39.000 0.089 0.000 1.201 583 F HN -0.383 nan 8.300 nan 0.000 0.489 584 E N 1.985 122.252 120.200 0.112 0.000 2.275 584 E HA 0.327 4.677 4.350 0.000 0.000 0.270 584 E C -1.676 174.953 176.600 0.049 0.000 0.882 584 E CA -0.581 55.798 56.400 -0.035 0.000 0.758 584 E CB 1.353 31.054 29.700 0.002 0.000 1.195 584 E HN 0.499 nan 8.360 nan 0.000 0.419 585 F N 4.927 124.889 119.950 0.020 0.000 2.413 585 F HA 0.324 4.851 4.527 0.000 0.000 0.359 585 F C 0.407 176.145 175.800 -0.102 0.000 1.122 585 F CA -0.649 57.335 58.000 -0.026 0.000 1.160 585 F CB 0.523 39.508 39.000 -0.025 0.000 1.146 585 F HN 0.264 nan 8.300 nan 0.000 0.514 586 I N 4.049 124.621 120.570 0.004 0.000 2.307 586 I HA 0.140 4.310 4.170 0.000 0.000 0.287 586 I C 0.320 176.373 176.117 -0.106 0.000 1.054 586 I CA -0.242 60.892 61.300 -0.277 0.000 1.218 586 I CB 0.561 37.992 38.000 -0.948 0.000 1.398 586 I HN 0.528 nan 8.210 nan 0.000 0.475 587 S N 3.647 119.340 115.700 -0.011 0.000 2.694 587 S HA 0.428 4.898 4.470 0.000 0.000 0.278 587 S C 1.454 176.135 174.600 0.134 0.000 1.152 587 S CA -0.164 58.089 58.200 0.087 0.000 1.010 587 S CB 1.160 64.401 63.200 0.069 0.000 1.104 587 S HN 0.651 nan 8.310 nan 0.000 0.547 588 G N 0.153 109.058 108.800 0.175 0.000 2.432 588 G HA2 -0.140 3.821 3.960 0.000 0.000 0.219 588 G HA3 -0.140 3.821 3.960 0.000 0.000 0.219 588 G C 1.396 176.364 174.900 0.113 0.000 1.135 588 G CA 1.317 46.541 45.100 0.207 0.000 0.767 588 G HN 0.951 nan 8.290 nan 0.000 0.550 589 T N -1.540 113.045 114.554 0.052 0.000 3.009 589 T HA 0.074 4.424 4.350 0.000 0.000 0.258 589 T C 2.260 176.935 174.700 -0.041 0.000 1.063 589 T CA 0.895 62.990 62.100 -0.009 0.000 1.139 589 T CB -0.016 68.851 68.868 -0.003 0.000 0.890 589 T HN 0.222 nan 8.240 nan 0.000 0.471 590 R N 0.890 121.371 120.500 -0.032 0.000 2.096 590 R HA 0.175 4.515 4.340 0.000 0.000 0.235 590 R C 2.385 178.639 176.300 -0.076 0.000 1.127 590 R CA 1.583 57.638 56.100 -0.075 0.000 0.968 590 R CB -0.684 29.545 30.300 -0.119 0.000 0.861 590 R HN 0.468 nan 8.270 nan 0.000 0.440 591 M N -0.852 118.745 119.600 -0.005 0.000 2.156 591 M HA -0.025 4.455 4.480 0.000 0.000 0.264 591 M C 2.392 178.699 176.300 0.012 0.000 1.067 591 M CA 1.430 56.822 55.300 0.152 0.000 1.131 591 M CB -0.170 32.690 32.600 0.434 0.000 1.368 591 M HN 0.079 nan 8.290 nan 0.000 0.416 592 R N 0.656 120.950 120.500 -0.342 0.000 2.120 592 R HA -0.120 4.220 4.340 0.000 0.000 0.234 592 R C 1.982 178.078 176.300 -0.340 0.000 1.123 592 R CA 1.304 56.953 56.100 -0.752 0.000 0.975 592 R CB 0.057 29.986 30.300 -0.617 0.000 0.866 592 R HN 0.300 nan 8.270 nan 0.000 0.446 593 K N 0.234 120.532 120.400 -0.171 0.000 2.057 593 K HA -0.098 4.222 4.320 0.000 0.000 0.206 593 K C 2.084 178.654 176.600 -0.050 0.000 1.050 593 K CA 1.145 57.372 56.287 -0.100 0.000 0.935 593 K CB -0.081 32.373 32.500 -0.077 0.000 0.715 593 K HN 0.194 nan 8.250 nan 0.000 0.439 594 L N 0.418 121.637 121.223 -0.008 0.000 2.201 594 L HA -0.128 4.212 4.340 0.000 0.000 0.212 594 L C 2.432 179.416 176.870 0.190 0.000 1.105 594 L CA 0.794 55.670 54.840 0.059 0.000 0.775 594 L CB -0.403 41.656 42.059 0.001 0.000 0.913 594 L HN 0.155 nan 8.230 nan 0.000 0.440 595 A N -0.017 122.920 122.820 0.195 0.000 1.873 595 A HA -0.093 4.227 4.320 0.000 0.000 0.215 595 A C 1.697 179.300 177.584 0.032 0.000 1.186 595 A CA 0.882 53.004 52.037 0.141 0.000 0.616 595 A CB -0.269 18.735 19.000 0.007 0.000 0.823 595 A HN 0.274 nan 8.150 nan 0.000 0.442 596 R N -0.417 120.063 120.500 -0.033 0.000 4.164 596 R HA 0.230 4.570 4.340 0.000 0.000 0.195 596 R C -0.112 176.180 176.300 -0.014 0.000 1.712 596 R CA 0.410 56.489 56.100 -0.035 0.000 1.457 596 R CB -0.047 30.214 30.300 -0.066 0.000 1.387 596 R HN 0.572 nan 8.270 nan 0.000 0.785 597 E N -1.023 119.185 120.200 0.013 0.000 1.728 597 E HA 0.013 4.363 4.350 0.000 0.000 0.184 597 E C 0.506 177.128 176.600 0.037 0.000 0.835 597 E CA 0.728 57.137 56.400 0.015 0.000 1.178 597 E CB -0.016 29.687 29.700 0.006 0.000 3.283 597 E HN 0.463 nan 8.360 nan 0.000 0.662 598 G N 0.172 109.012 108.800 0.066 0.000 2.225 598 G HA2 -0.216 3.744 3.960 0.000 0.000 0.267 598 G HA3 -0.216 3.744 3.960 0.000 0.000 0.267 598 G C 0.120 175.085 174.900 0.109 0.000 1.024 598 G CA 1.024 46.178 45.100 0.088 0.000 0.784 598 G HN 0.694 nan 8.290 nan 0.000 0.507 599 Q N 0.064 119.937 119.800 0.122 0.000 2.282 599 Q HA 0.736 5.076 4.340 0.000 0.000 0.260 599 Q C 0.323 176.388 176.000 0.107 0.000 0.964 599 Q CA -0.697 55.150 55.803 0.074 0.000 0.880 599 Q CB 1.148 29.887 28.738 0.001 0.000 1.286 599 Q HN 0.431 nan 8.270 nan 0.000 0.445 600 K N 1.894 122.284 120.400 -0.017 0.000 2.098 600 K HA 0.541 4.861 4.320 0.000 0.000 0.257 600 K C -2.376 173.924 176.600 -0.501 0.000 0.999 600 K CA -1.716 54.391 56.287 -0.301 0.000 0.924 600 K CB 1.123 33.510 32.500 -0.189 0.000 1.028 600 K HN 0.514 nan 8.250 nan 0.000 0.466 601 P HA 0.160 nan 4.420 nan 0.000 0.273 601 P C -2.390 174.630 177.300 -0.466 0.000 1.250 601 P CA -1.075 61.638 63.100 -0.645 0.000 0.793 601 P CB -0.486 30.806 31.700 -0.680 0.000 1.011 602 P HA -0.009 nan 4.420 nan 0.000 0.266 602 P C -0.373 176.778 177.300 -0.248 0.000 1.193 602 P CA 0.309 63.137 63.100 -0.453 0.000 0.770 602 P CB 0.317 31.481 31.700 -0.893 0.000 0.836 603 E N 0.792 120.959 120.200 -0.055 0.000 2.493 603 E HA 0.212 4.562 4.350 0.000 0.000 0.255 603 E C 1.139 177.853 176.600 0.190 0.000 0.999 603 E CA 0.914 57.343 56.400 0.048 0.000 0.934 603 E CB -0.394 29.336 29.700 0.050 0.000 0.940 603 E HN 0.816 nan 8.360 nan 0.000 0.473 604 G N 3.220 112.119 108.800 0.165 0.000 2.201 604 G HA2 -0.313 3.647 3.960 0.000 0.000 0.212 604 G HA3 -0.313 3.647 3.960 0.000 0.000 0.212 604 G C 0.428 175.486 174.900 0.263 0.000 0.994 604 G CA 0.068 45.296 45.100 0.214 0.000 0.644 604 G HN 0.589 nan 8.290 nan 0.000 0.508 605 F N 0.883 120.874 119.950 0.069 0.000 2.234 605 F HA 0.650 5.177 4.527 -0.000 0.000 0.296 605 F C 1.029 176.853 175.800 0.039 0.000 1.089 605 F CA 1.751 59.752 58.000 0.001 0.000 1.343 605 F CB 0.135 38.987 39.000 -0.247 0.000 1.040 605 F HN 0.226 nan 8.300 nan 0.000 0.498 606 M N -0.282 119.262 119.600 -0.093 0.000 2.520 606 M HA 0.549 5.029 4.480 0.000 0.000 0.283 606 M C -1.135 175.191 176.300 0.044 0.000 1.237 606 M CA -0.876 54.370 55.300 -0.090 0.000 0.885 606 M CB 1.943 34.538 32.600 -0.008 0.000 1.727 606 M HN -0.083 nan 8.290 nan 0.000 0.468 607 A N 4.414 127.268 122.820 0.057 0.000 2.546 607 A HA 0.341 4.661 4.320 0.000 0.000 0.243 607 A C -2.257 175.414 177.584 0.145 0.000 1.063 607 A CA -0.921 51.165 52.037 0.081 0.000 0.757 607 A CB -0.671 18.367 19.000 0.063 0.000 0.991 607 A HN 0.703 nan 8.150 nan 0.000 0.503 608 P HA -0.205 nan 4.420 nan 0.000 0.216 608 P C 1.201 178.623 177.300 0.204 0.000 1.157 608 P CA 1.753 64.965 63.100 0.188 0.000 0.880 608 P CB 0.120 31.896 31.700 0.128 0.000 0.791 609 K N -0.934 119.548 120.400 0.137 0.000 2.148 609 K HA -0.038 4.282 4.320 0.000 0.000 0.204 609 K C 2.130 178.802 176.600 0.119 0.000 1.050 609 K CA 1.333 57.686 56.287 0.110 0.000 0.942 609 K CB -0.520 32.026 32.500 0.077 0.000 0.724 609 K HN 0.048 nan 8.250 nan 0.000 0.446 610 A N 1.305 124.211 122.820 0.143 0.000 1.898 610 A HA -0.179 4.141 4.320 0.000 0.000 0.216 610 A C 1.897 179.608 177.584 0.211 0.000 1.181 610 A CA 0.896 53.023 52.037 0.151 0.000 0.620 610 A CB -0.917 18.170 19.000 0.146 0.000 0.819 610 A HN 0.627 nan 8.150 nan 0.000 0.442 611 W N 1.303 122.654 121.300 0.085 0.000 2.338 611 W HA -0.207 4.453 4.660 -0.000 0.000 0.304 611 W C 1.688 178.265 176.519 0.096 0.000 1.212 611 W CA 2.148 59.559 57.345 0.111 0.000 1.264 611 W CB -0.499 29.034 29.460 0.121 0.000 1.142 611 W HN 0.372 nan 8.180 nan 0.000 0.512 612 T N 1.342 115.878 114.554 -0.030 0.000 2.720 612 T HA -0.218 4.132 4.350 0.000 0.000 0.268 612 T C 1.784 176.398 174.700 -0.144 0.000 1.037 612 T CA 1.994 64.011 62.100 -0.139 0.000 1.144 612 T CB -0.801 68.071 68.868 0.007 0.000 0.864 612 T HN 0.024 nan 8.240 nan 0.000 0.444 613 V N 1.332 121.222 119.914 -0.039 0.000 2.407 613 V HA -0.113 4.007 4.120 0.000 0.000 0.248 613 V C 2.432 178.477 176.094 -0.080 0.000 1.055 613 V CA 1.403 63.727 62.300 0.040 0.000 1.049 613 V CB -0.654 31.228 31.823 0.098 0.000 0.662 613 V HN 0.443 nan 8.190 nan 0.000 0.455 614 L N 0.350 121.435 121.223 -0.229 0.000 2.072 614 L HA -0.134 4.206 4.340 0.000 0.000 0.205 614 L C 2.884 179.366 176.870 -0.646 0.000 1.079 614 L CA 1.934 56.511 54.840 -0.439 0.000 0.752 614 L CB -1.064 40.834 42.059 -0.268 0.000 0.906 614 L HN 0.583 nan 8.230 nan 0.000 0.436 615 T N -2.546 111.603 114.554 -0.675 0.000 2.759 615 T HA -0.239 4.111 4.350 0.000 0.000 0.269 615 T C 1.950 176.453 174.700 -0.329 0.000 1.042 615 T CA 1.674 63.480 62.100 -0.490 0.000 1.140 615 T CB -0.600 67.952 68.868 -0.527 0.000 0.864 615 T HN 0.465 nan 8.240 nan 0.000 0.455 616 E N 0.725 120.750 120.200 -0.291 0.000 2.106 616 E HA -0.084 4.266 4.350 0.000 0.000 0.192 616 E C 1.799 178.077 176.600 -0.536 0.000 0.984 616 E CA 1.381 57.653 56.400 -0.214 0.000 0.806 616 E CB -1.353 28.372 29.700 0.041 0.000 0.750 616 E HN 0.842 nan 8.360 nan 0.000 0.458 617 Y N 0.328 119.961 120.300 -1.110 0.000 2.145 617 Y HA -0.197 4.353 4.550 -0.000 0.000 0.286 617 Y C 2.237 177.594 175.900 -0.905 0.000 1.145 617 Y CA 2.018 59.105 58.100 -1.689 0.000 1.148 617 Y CB -0.607 36.829 38.460 -1.707 0.000 0.981 617 Y HN 0.286 nan 8.280 nan 0.000 0.507 618 Y N 0.889 120.713 120.300 -0.793 0.000 2.181 618 Y HA -0.186 4.364 4.550 -0.000 0.000 0.288 618 Y C 2.501 178.119 175.900 -0.471 0.000 1.146 618 Y CA 1.443 59.147 58.100 -0.661 0.000 1.164 618 Y CB -0.884 37.345 38.460 -0.384 0.000 0.982 618 Y HN 0.072 nan 8.280 nan 0.000 0.515 619 K N 0.136 120.402 120.400 -0.223 0.000 2.052 619 K HA -0.244 4.076 4.320 0.000 0.000 0.215 619 K C 2.203 178.698 176.600 -0.175 0.000 1.053 619 K CA 2.247 58.437 56.287 -0.163 0.000 0.934 619 K CB -0.584 31.840 32.500 -0.125 0.000 0.717 619 K HN 0.445 nan 8.250 nan 0.000 0.450 620 S N 0.940 116.495 115.700 -0.241 0.000 2.507 620 S HA -0.053 4.417 4.470 0.000 0.000 0.235 620 S C 1.940 176.436 174.600 -0.173 0.000 0.988 620 S CA 0.581 58.690 58.200 -0.152 0.000 0.944 620 S CB -0.352 62.812 63.200 -0.061 0.000 0.762 620 S HN 0.203 nan 8.310 nan 0.000 0.526 621 L N 0.226 121.280 121.223 -0.282 0.000 2.093 621 L HA 0.118 4.458 4.340 0.000 0.000 0.208 621 L C 1.421 178.221 176.870 -0.117 0.000 1.085 621 L CA 1.242 55.947 54.840 -0.224 0.000 0.755 621 L CB -0.134 41.757 42.059 -0.280 0.000 0.904 621 L HN 0.418 nan 8.230 nan 0.000 0.435 622 E N 0.000 120.138 120.200 -0.104 0.000 2.725 622 E HA 0.000 4.350 4.350 0.000 0.000 0.291 622 E CA 0.000 56.362 56.400 -0.064 0.000 0.976 622 E CB 0.000 29.666 29.700 -0.057 0.000 0.812 622 E HN 0.000 nan 8.360 nan 0.000 0.440