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 1svl_1_C DATA FIRST_RESID 266 DATA SEQUENCE KQVSWKLVTE YAMETKCDDV LLLLGMYLEF QYSFEMCLKC IKKEQPSHYK DATA SEQUENCE YHEKHYANAA IFADSKNQKT ICQQAVDTVL AKKRVDSLQL TREQMLTNRF DATA SEQUENCE NDLLDRMDIM FGSTGSADIE EWMAGVAWLH CLLPKMDSVV YDFLKCMVYN DATA SEQUENCE IPKKRYWLFK GPIDSGKTTL AAALLELCGG KALNVNLPLD RLNFELGVAI DATA SEQUENCE DQFLVVFEDV KGTGGESRDL PSGQGINNLD NLRDYLDGSV KVNLEKKHLN DATA SEQUENCE KRTQIFPPGI VTMNEYSVPK TLQARFVKQI DFRPKDYLKH CLERSEFLLE DATA SEQUENCE KRIIQSGIAL LLMLIWYRPV AEFAQSIQSR IVEWKERLDK EFSLSVYQKM DATA SEQUENCE KFNVAMGIGV LD 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 266 K HA 0.000 nan 4.320 nan 0.000 0.191 266 K C 0.000 176.632 176.600 0.053 0.000 0.988 266 K CA 0.000 56.309 56.287 0.037 0.000 0.838 266 K CB 0.000 32.517 32.500 0.029 0.000 1.064 267 Q N 2.074 121.914 119.800 0.067 0.000 2.333 267 Q HA 0.396 4.736 4.340 0.000 0.000 0.265 267 Q C -0.880 175.201 176.000 0.136 0.000 0.989 267 Q CA -0.638 55.221 55.803 0.095 0.000 0.842 267 Q CB 2.016 30.801 28.738 0.078 0.000 1.262 267 Q HN 0.212 nan 8.270 nan 0.000 0.451 268 V N 2.932 122.959 119.914 0.188 0.000 2.637 268 V HA 0.195 4.315 4.120 0.000 0.000 0.296 268 V C 0.220 176.511 176.094 0.328 0.000 1.046 268 V CA -0.216 62.231 62.300 0.246 0.000 1.066 268 V CB 1.363 33.338 31.823 0.254 0.000 0.968 268 V HN 0.829 nan 8.190 nan 0.000 0.483 269 S N 4.022 119.889 115.700 0.278 0.000 2.430 269 S HA 0.188 4.659 4.470 0.000 0.000 0.289 269 S C 0.397 175.205 174.600 0.347 0.000 1.143 269 S CA -0.578 57.792 58.200 0.284 0.000 1.067 269 S CB 0.131 63.444 63.200 0.189 0.000 0.964 269 S HN 0.628 nan 8.310 nan 0.000 0.485 270 W N 4.276 125.606 121.300 0.050 0.000 2.418 270 W HA 0.113 4.773 4.660 0.000 0.000 0.292 270 W C 2.311 178.835 176.519 0.009 0.000 1.213 270 W CA 0.322 57.683 57.345 0.027 0.000 1.283 270 W CB -0.419 29.056 29.460 0.025 0.000 1.119 270 W HN 0.673 nan 8.180 nan 0.000 0.542 271 K N -0.005 120.555 120.400 0.267 0.000 2.063 271 K HA -0.215 4.106 4.320 0.000 0.000 0.208 271 K C 1.909 178.597 176.600 0.146 0.000 1.048 271 K CA 1.323 57.709 56.287 0.165 0.000 0.928 271 K CB -0.427 32.148 32.500 0.125 0.000 0.713 271 K HN 0.010 nan 8.250 nan 0.000 0.442 272 L N 0.499 121.824 121.223 0.170 0.000 2.141 272 L HA -0.132 4.208 4.340 0.000 0.000 0.209 272 L C 2.088 179.092 176.870 0.222 0.000 1.094 272 L CA 1.148 56.135 54.840 0.245 0.000 0.763 272 L CB -0.316 41.909 42.059 0.277 0.000 0.908 272 L HN 0.008 nan 8.230 nan 0.000 0.437 273 V N -1.613 118.272 119.914 -0.050 0.000 2.379 273 V HA -0.238 3.883 4.120 0.000 0.000 0.245 273 V C 2.383 178.392 176.094 -0.141 0.000 1.044 273 V CA 1.955 64.005 62.300 -0.417 0.000 1.036 273 V CB -0.847 30.550 31.823 -0.710 0.000 0.664 273 V HN 0.428 nan 8.190 nan 0.000 0.453 274 T N -0.425 114.109 114.554 -0.033 0.000 2.746 274 T HA -0.234 4.116 4.350 0.000 0.000 0.267 274 T C 1.891 176.605 174.700 0.023 0.000 1.039 274 T CA 1.840 63.941 62.100 0.002 0.000 1.142 274 T CB -0.189 68.709 68.868 0.050 0.000 0.866 274 T HN 0.641 nan 8.240 nan 0.000 0.444 275 E N -0.239 120.013 120.200 0.087 0.000 2.077 275 E HA -0.200 4.151 4.350 0.000 0.000 0.193 275 E C 2.019 178.676 176.600 0.096 0.000 0.989 275 E CA 1.081 57.550 56.400 0.116 0.000 0.800 275 E CB -0.229 29.587 29.700 0.193 0.000 0.746 275 E HN 0.636 nan 8.360 nan 0.000 0.452 276 Y N 0.678 120.954 120.300 -0.039 0.000 2.224 276 Y HA -0.149 4.402 4.550 0.000 0.000 0.289 276 Y C 2.009 177.766 175.900 -0.238 0.000 1.146 276 Y CA 1.621 59.585 58.100 -0.226 0.000 1.182 276 Y CB -0.547 37.709 38.460 -0.340 0.000 0.983 276 Y HN 0.129 nan 8.280 nan 0.000 0.524 277 A N 0.430 123.103 122.820 -0.244 0.000 1.902 277 A HA -0.171 4.149 4.320 0.000 0.000 0.217 277 A C 2.218 179.647 177.584 -0.259 0.000 1.181 277 A CA 1.930 53.792 52.037 -0.292 0.000 0.623 277 A CB -0.664 18.254 19.000 -0.137 0.000 0.818 277 A HN 0.490 nan 8.150 nan 0.000 0.443 278 M N -0.832 118.674 119.600 -0.155 0.000 2.117 278 M HA -0.134 4.347 4.480 0.000 0.000 0.262 278 M C 1.932 178.158 176.300 -0.124 0.000 1.065 278 M CA 1.600 56.837 55.300 -0.104 0.000 1.114 278 M CB -1.237 31.339 32.600 -0.040 0.000 1.361 278 M HN 0.518 nan 8.290 nan 0.000 0.408 279 E N -0.084 120.021 120.200 -0.159 0.000 2.152 279 E HA -0.111 4.239 4.350 0.000 0.000 0.192 279 E C 1.613 178.090 176.600 -0.206 0.000 0.983 279 E CA 1.676 58.007 56.400 -0.116 0.000 0.818 279 E CB 0.110 29.809 29.700 -0.001 0.000 0.758 279 E HN 0.580 nan 8.360 nan 0.000 0.467 280 T N -2.118 112.174 114.554 -0.437 0.000 3.122 280 T HA 0.173 4.523 4.350 0.000 0.000 0.250 280 T C 0.265 174.813 174.700 -0.253 0.000 1.067 280 T CA -0.339 61.525 62.100 -0.394 0.000 0.966 280 T CB -0.065 68.405 68.868 -0.663 0.000 1.002 280 T HN -0.010 nan 8.240 nan 0.000 0.542 281 K N 0.028 120.305 120.400 -0.205 0.000 3.156 281 K HA -0.172 4.148 4.320 0.000 0.000 0.266 281 K C -0.137 176.381 176.600 -0.137 0.000 0.966 281 K CA 0.159 56.364 56.287 -0.136 0.000 0.719 281 K CB -2.430 30.017 32.500 -0.089 0.000 1.333 281 K HN 0.610 nan 8.250 nan 0.000 0.468 282 C N 2.441 121.634 119.300 -0.179 0.000 2.325 282 C HA 0.207 4.667 4.460 0.000 0.000 0.347 282 C C 0.893 175.825 174.990 -0.097 0.000 1.263 282 C CA -0.057 58.875 59.018 -0.143 0.000 1.806 282 C CB 0.004 27.636 27.740 -0.181 0.000 2.405 282 C HN 0.595 nan 8.230 nan 0.000 0.537 283 D N 2.763 123.122 120.400 -0.068 0.000 2.571 283 D HA 0.151 4.791 4.640 0.000 0.000 0.239 283 D C -0.404 175.874 176.300 -0.036 0.000 1.267 283 D CA -0.010 53.961 54.000 -0.048 0.000 0.823 283 D CB -0.160 40.617 40.800 -0.039 0.000 1.056 283 D HN 0.534 nan 8.370 nan 0.000 0.494 284 D N 0.669 121.046 120.400 -0.039 0.000 2.440 284 D HA 0.124 4.765 4.640 0.000 0.000 0.239 284 D C 1.316 177.600 176.300 -0.027 0.000 1.084 284 D CA -0.665 53.319 54.000 -0.027 0.000 0.843 284 D CB 2.228 43.013 40.800 -0.026 0.000 1.097 284 D HN -0.195 nan 8.370 nan 0.000 0.531 285 V N 4.403 124.304 119.914 -0.021 0.000 2.343 285 V HA -0.212 3.908 4.120 0.000 0.000 0.247 285 V C 2.507 178.592 176.094 -0.015 0.000 1.051 285 V CA 1.288 63.575 62.300 -0.021 0.000 1.036 285 V CB -0.445 31.368 31.823 -0.017 0.000 0.654 285 V HN 0.621 nan 8.190 nan 0.000 0.451 286 L N -0.918 120.299 121.223 -0.010 0.000 2.156 286 L HA -0.126 4.214 4.340 0.000 0.000 0.208 286 L C 2.397 179.263 176.870 -0.007 0.000 1.095 286 L CA 0.976 55.813 54.840 -0.005 0.000 0.770 286 L CB -0.412 41.645 42.059 -0.003 0.000 0.914 286 L HN 0.346 nan 8.230 nan 0.000 0.439 287 L N -0.204 121.012 121.223 -0.012 0.000 2.027 287 L HA -0.197 4.144 4.340 0.000 0.000 0.206 287 L C 2.303 179.166 176.870 -0.011 0.000 1.074 287 L CA 1.565 56.397 54.840 -0.013 0.000 0.745 287 L CB -0.530 41.519 42.059 -0.017 0.000 0.898 287 L HN 0.108 nan 8.230 nan 0.000 0.433 288 L N -0.754 120.462 121.223 -0.013 0.000 2.012 288 L HA -0.200 4.141 4.340 0.000 0.000 0.210 288 L C 2.365 179.220 176.870 -0.025 0.000 1.073 288 L CA 2.080 56.920 54.840 0.001 0.000 0.748 288 L CB -0.961 41.078 42.059 -0.032 0.000 0.891 288 L HN 0.411 nan 8.230 nan 0.000 0.431 289 L N -0.138 121.074 121.223 -0.017 0.000 2.012 289 L HA -0.048 4.292 4.340 0.000 0.000 0.210 289 L C 2.314 179.185 176.870 0.001 0.000 1.073 289 L CA 2.217 57.070 54.840 0.022 0.000 0.748 289 L CB -1.450 40.642 42.059 0.054 0.000 0.891 289 L HN 0.320 nan 8.230 nan 0.000 0.431 290 G N -1.078 107.711 108.800 -0.019 0.000 2.408 290 G HA2 -0.212 3.748 3.960 0.000 0.000 0.217 290 G HA3 -0.212 3.748 3.960 0.000 0.000 0.217 290 G C 1.447 176.280 174.900 -0.111 0.000 1.150 290 G CA 0.922 46.000 45.100 -0.036 0.000 0.776 290 G HN 0.290 nan 8.290 nan 0.000 0.542 291 M N -0.687 118.829 119.600 -0.141 0.000 2.098 291 M HA 0.116 4.596 4.480 0.000 0.000 0.262 291 M C 2.301 178.136 176.300 -0.775 0.000 1.072 291 M CA 0.685 55.808 55.300 -0.296 0.000 1.133 291 M CB -1.242 31.312 32.600 -0.077 0.000 1.344 291 M HN 0.296 nan 8.290 nan 0.000 0.414 292 Y N 1.093 120.921 120.300 -0.786 0.000 2.207 292 Y HA -0.163 4.387 4.550 0.000 0.000 0.287 292 Y C 2.245 177.714 175.900 -0.718 0.000 1.156 292 Y CA 1.526 59.018 58.100 -1.015 0.000 1.182 292 Y CB -0.418 37.531 38.460 -0.851 0.000 0.979 292 Y HN 0.110 nan 8.280 nan 0.000 0.521 293 L N -0.282 120.775 121.223 -0.278 0.000 2.265 293 L HA -0.228 4.113 4.340 0.000 0.000 0.215 293 L C 2.042 178.789 176.870 -0.204 0.000 1.117 293 L CA 1.362 56.129 54.840 -0.122 0.000 0.782 293 L CB -0.442 41.627 42.059 0.016 0.000 0.914 293 L HN 0.308 nan 8.230 nan 0.000 0.441 294 E N -0.395 119.627 120.200 -0.296 0.000 2.268 294 E HA -0.157 4.193 4.350 0.000 0.000 0.195 294 E C 1.706 178.281 176.600 -0.041 0.000 0.995 294 E CA 0.737 57.094 56.400 -0.071 0.000 0.836 294 E CB 0.046 29.707 29.700 -0.066 0.000 0.763 294 E HN 0.412 nan 8.360 nan 0.000 0.491 295 F N 1.454 121.217 119.950 -0.313 0.000 2.748 295 F HA -0.040 4.488 4.527 0.000 0.000 0.299 295 F C 2.358 178.158 175.800 0.001 0.000 1.154 295 F CA 0.506 58.298 58.000 -0.348 0.000 1.446 295 F CB -0.685 38.020 39.000 -0.492 0.000 1.112 295 F HN 0.098 nan 8.300 nan 0.000 0.584 296 Q N -0.509 119.275 119.800 -0.026 0.000 2.369 296 Q HA -0.125 4.215 4.340 0.000 0.000 0.206 296 Q C -0.189 175.826 176.000 0.026 0.000 0.963 296 Q CA 0.866 56.594 55.803 -0.126 0.000 0.894 296 Q CB -0.457 28.072 28.738 -0.348 0.000 0.965 296 Q HN 0.278 nan 8.270 nan 0.000 0.475 297 Y N 2.240 122.792 120.300 0.420 0.000 2.316 297 Y HA 0.196 4.747 4.550 0.000 0.000 0.324 297 Y C 0.807 177.009 175.900 0.503 0.000 1.267 297 Y CA -0.974 57.369 58.100 0.404 0.000 1.311 297 Y CB 0.821 39.447 38.460 0.276 0.000 1.267 297 Y HN 0.063 nan 8.280 nan 0.000 0.516 298 S N 1.440 117.367 115.700 0.377 0.000 2.549 298 S HA 0.009 4.479 4.470 0.000 0.000 0.286 298 S C 0.373 174.916 174.600 -0.094 0.000 1.314 298 S CA -0.463 57.663 58.200 -0.124 0.000 1.062 298 S CB -0.169 62.934 63.200 -0.163 0.000 0.865 298 S HN 0.672 nan 8.310 nan 0.000 0.498 299 F N 0.276 119.951 119.950 -0.459 0.000 2.582 299 F HA 0.384 4.911 4.527 0.000 0.000 0.290 299 F C 1.632 177.288 175.800 -0.241 0.000 1.115 299 F CA -0.230 57.479 58.000 -0.486 0.000 1.445 299 F CB -0.942 37.474 39.000 -0.973 0.000 1.126 299 F HN 0.494 nan 8.300 nan 0.000 0.574 300 E N 1.079 120.890 120.200 -0.649 0.000 2.108 300 E HA -0.227 4.123 4.350 0.000 0.000 0.203 300 E C 1.423 177.969 176.600 -0.090 0.000 1.022 300 E CA 2.254 58.469 56.400 -0.309 0.000 0.823 300 E CB -0.413 29.046 29.700 -0.401 0.000 0.744 300 E HN 0.453 nan 8.360 nan 0.000 0.456 301 M N -0.478 119.072 119.600 -0.082 0.000 2.576 301 M HA 0.160 4.640 4.480 0.000 0.000 0.322 301 M C -0.571 175.754 176.300 0.041 0.000 1.184 301 M CA -0.234 55.056 55.300 -0.017 0.000 0.967 301 M CB 0.931 33.511 32.600 -0.033 0.000 1.372 301 M HN 0.038 nan 8.290 nan 0.000 0.509 302 C N 1.288 120.649 119.300 0.102 0.000 2.663 302 C HA 0.095 4.555 4.460 0.000 0.000 0.398 302 C C 1.859 176.946 174.990 0.162 0.000 1.356 302 C CA -0.187 58.951 59.018 0.200 0.000 1.629 302 C CB -1.128 26.850 27.740 0.397 0.000 2.402 302 C HN 0.720 nan 8.230 nan 0.000 0.598 303 L N 4.686 125.974 121.223 0.108 0.000 2.201 303 L HA -0.079 4.261 4.340 0.000 0.000 0.212 303 L C 2.600 179.523 176.870 0.089 0.000 1.105 303 L CA 1.277 56.160 54.840 0.072 0.000 0.775 303 L CB -0.445 41.635 42.059 0.034 0.000 0.913 303 L HN 0.745 nan 8.230 nan 0.000 0.440 304 K N -0.757 119.713 120.400 0.116 0.000 2.057 304 K HA -0.158 4.162 4.320 0.000 0.000 0.207 304 K C 2.251 179.010 176.600 0.264 0.000 1.049 304 K CA 1.442 57.787 56.287 0.096 0.000 0.931 304 K CB -0.262 32.150 32.500 -0.146 0.000 0.714 304 K HN 0.319 nan 8.250 nan 0.000 0.440 305 C N 0.661 120.184 119.300 0.371 0.000 2.462 305 C HA -0.026 4.434 4.460 0.000 0.000 0.278 305 C C 2.523 177.586 174.990 0.122 0.000 1.253 305 C CA 0.452 59.684 59.018 0.356 0.000 1.713 305 C CB -0.544 27.400 27.740 0.340 0.000 2.049 305 C HN 0.399 nan 8.230 nan 0.000 0.477 306 I N 0.465 121.086 120.570 0.086 0.000 2.315 306 I HA -0.172 3.998 4.170 0.000 0.000 0.248 306 I C 2.075 178.168 176.117 -0.039 0.000 1.117 306 I CA 1.491 62.797 61.300 0.008 0.000 1.404 306 I CB -0.413 37.601 38.000 0.023 0.000 1.071 306 I HN 0.363 nan 8.210 nan 0.000 0.419 307 K N 1.170 121.562 120.400 -0.013 0.000 2.458 307 K HA 0.062 4.382 4.320 0.000 0.000 0.194 307 K C -0.064 176.492 176.600 -0.072 0.000 1.024 307 K CA 0.002 56.270 56.287 -0.033 0.000 1.108 307 K CB 0.069 32.568 32.500 -0.001 0.000 0.846 307 K HN 0.172 nan 8.250 nan 0.000 0.518 308 K N 1.263 121.573 120.400 -0.150 0.000 3.540 308 K HA -0.254 4.066 4.320 0.000 0.000 0.274 308 K C 0.003 176.621 176.600 0.030 0.000 0.890 308 K CA 0.599 56.656 56.287 -0.383 0.000 0.701 308 K CB -1.100 30.879 32.500 -0.868 0.000 1.523 308 K HN 0.442 nan 8.250 nan 0.000 0.450 309 E N 0.597 120.907 120.200 0.183 0.000 2.072 309 E HA -0.122 4.229 4.350 0.000 0.000 0.191 309 E C 0.288 177.042 176.600 0.257 0.000 0.985 309 E CA 0.902 57.407 56.400 0.174 0.000 0.801 309 E CB 0.118 29.878 29.700 0.100 0.000 0.750 309 E HN 0.337 nan 8.360 nan 0.000 0.452 310 Q N -0.479 119.545 119.800 0.373 0.000 2.275 310 Q HA 0.187 4.527 4.340 0.000 0.000 0.266 310 Q C -2.249 173.790 176.000 0.065 0.000 1.002 310 Q CA -1.921 54.026 55.803 0.240 0.000 0.761 310 Q CB 1.808 30.648 28.738 0.170 0.000 1.255 310 Q HN -0.076 nan 8.270 nan 0.000 0.446 311 P HA -0.117 nan 4.420 nan 0.000 0.218 311 P C 1.293 178.443 177.300 -0.251 0.000 1.148 311 P CA 1.219 63.849 63.100 -0.785 0.000 0.822 311 P CB 0.463 31.984 31.700 -0.299 0.000 0.784 312 S N -2.321 113.407 115.700 0.047 0.000 2.469 312 S HA -0.182 4.289 4.470 0.000 0.000 0.238 312 S C 1.658 176.552 174.600 0.490 0.000 0.998 312 S CA 1.206 59.550 58.200 0.240 0.000 0.957 312 S CB -0.647 62.634 63.200 0.136 0.000 0.764 312 S HN 0.351 nan 8.310 nan 0.000 0.514 313 H N -0.483 118.755 119.070 0.279 0.000 2.332 313 H HA 0.075 4.631 4.556 0.000 0.000 0.316 313 H C 1.945 177.470 175.328 0.328 0.000 1.069 313 H CA 1.100 57.401 56.048 0.422 0.000 1.484 313 H CB -0.676 29.271 29.762 0.309 0.000 1.496 313 H HN 0.390 nan 8.280 nan 0.000 0.623 314 Y N 1.056 121.549 120.300 0.322 0.000 2.315 314 Y HA -0.032 4.518 4.550 0.000 0.000 0.288 314 Y C 1.471 177.344 175.900 -0.045 0.000 1.154 314 Y CA 1.166 59.349 58.100 0.138 0.000 1.229 314 Y CB -0.547 38.023 38.460 0.182 0.000 0.980 314 Y HN 0.088 nan 8.280 nan 0.000 0.540 315 K N -0.988 119.235 120.400 -0.295 0.000 2.487 315 K HA 0.030 4.350 4.320 0.000 0.000 0.192 315 K C 0.125 176.290 176.600 -0.725 0.000 1.027 315 K CA 0.847 56.851 56.287 -0.471 0.000 1.054 315 K CB -0.077 31.983 32.500 -0.733 0.000 0.824 315 K HN 0.487 nan 8.250 nan 0.000 0.510 316 Y N -2.832 117.363 120.300 -0.174 0.000 2.441 316 Y HA 0.058 4.609 4.550 0.000 0.000 0.266 316 Y C 1.979 177.457 175.900 -0.703 0.000 1.093 316 Y CA -0.339 57.597 58.100 -0.273 0.000 1.246 316 Y CB 0.015 38.413 38.460 -0.103 0.000 1.262 316 Y HN 0.063 nan 8.280 nan 0.000 0.518 317 H N 1.723 120.253 119.070 -0.900 0.000 2.289 317 H HA -0.178 4.379 4.556 0.000 0.000 0.296 317 H C 2.118 177.092 175.328 -0.590 0.000 1.091 317 H CA 2.332 57.791 56.048 -0.982 0.000 1.274 317 H CB 0.013 29.440 29.762 -0.560 0.000 1.364 317 H HN 0.236 nan 8.280 nan 0.000 0.490 318 E N 1.100 120.917 120.200 -0.638 0.000 2.038 318 E HA -0.188 4.163 4.350 0.000 0.000 0.195 318 E C 2.333 178.582 176.600 -0.586 0.000 1.000 318 E CA 1.452 57.187 56.400 -1.109 0.000 0.803 318 E CB -0.309 28.727 29.700 -1.106 0.000 0.750 318 E HN 0.516 nan 8.360 nan 0.000 0.448 319 K N -0.656 119.497 120.400 -0.413 0.000 2.152 319 K HA -0.163 4.157 4.320 0.000 0.000 0.206 319 K C 1.754 178.109 176.600 -0.409 0.000 1.048 319 K CA 1.282 57.370 56.287 -0.332 0.000 0.933 319 K CB -0.089 32.251 32.500 -0.267 0.000 0.721 319 K HN 0.282 nan 8.250 nan 0.000 0.447 320 H N -1.711 117.209 119.070 -0.251 0.000 2.586 320 H HA -0.037 4.519 4.556 0.000 0.000 0.273 320 H C 1.238 176.487 175.328 -0.131 0.000 0.997 320 H CA 0.157 56.075 56.048 -0.218 0.000 1.177 320 H CB 0.262 29.739 29.762 -0.475 0.000 1.471 320 H HN 0.267 nan 8.280 nan 0.000 0.538 321 Y N 2.330 122.592 120.300 -0.064 0.000 2.102 321 Y HA -0.317 4.233 4.550 0.000 0.000 0.280 321 Y C 2.472 178.433 175.900 0.103 0.000 1.178 321 Y CA 1.844 60.010 58.100 0.110 0.000 1.146 321 Y CB -0.318 38.278 38.460 0.227 0.000 0.968 321 Y HN 0.132 nan 8.280 nan 0.000 0.504 322 A N 0.226 122.963 122.820 -0.139 0.000 1.858 322 A HA -0.242 4.078 4.320 0.000 0.000 0.216 322 A C 2.176 179.691 177.584 -0.115 0.000 1.190 322 A CA 1.952 53.870 52.037 -0.199 0.000 0.617 322 A CB -1.163 17.834 19.000 -0.005 0.000 0.827 322 A HN 0.613 nan 8.150 nan 0.000 0.443 323 N N 0.031 118.733 118.700 0.004 0.000 2.166 323 N HA -0.063 4.677 4.740 0.000 0.000 0.186 323 N C 1.657 177.279 175.510 0.187 0.000 1.019 323 N CA 1.729 54.858 53.050 0.132 0.000 0.856 323 N CB -0.309 38.327 38.487 0.249 0.000 0.993 323 N HN 0.374 nan 8.380 nan 0.000 0.426 324 A N 0.113 122.974 122.820 0.069 0.000 1.929 324 A HA 0.144 4.464 4.320 0.000 0.000 0.216 324 A C 2.308 179.910 177.584 0.030 0.000 1.176 324 A CA 1.566 53.628 52.037 0.043 0.000 0.628 324 A CB -1.063 17.830 19.000 -0.177 0.000 0.816 324 A HN 0.388 nan 8.150 nan 0.000 0.444 325 A N 0.216 122.943 122.820 -0.155 0.000 1.908 325 A HA -0.129 4.191 4.320 0.000 0.000 0.218 325 A C 2.111 179.673 177.584 -0.037 0.000 1.181 325 A CA 1.666 53.597 52.037 -0.176 0.000 0.627 325 A CB -0.608 18.170 19.000 -0.371 0.000 0.818 325 A HN 0.513 nan 8.150 nan 0.000 0.445 326 I N -2.205 118.373 120.570 0.013 0.000 2.233 326 I HA -0.181 3.989 4.170 0.000 0.000 0.243 326 I C 2.327 178.506 176.117 0.105 0.000 1.093 326 I CA 1.408 62.742 61.300 0.056 0.000 1.380 326 I CB -0.428 37.619 38.000 0.079 0.000 1.067 326 I HN 0.414 nan 8.210 nan 0.000 0.413 327 F N 2.212 122.175 119.950 0.023 0.000 2.147 327 F HA -0.324 4.203 4.527 0.000 0.000 0.301 327 F C 2.424 178.215 175.800 -0.014 0.000 1.084 327 F CA 1.565 59.578 58.000 0.022 0.000 1.268 327 F CB -0.214 38.861 39.000 0.125 0.000 1.009 327 F HN 0.030 nan 8.300 nan 0.000 0.486 328 A N -0.764 122.135 122.820 0.131 0.000 2.125 328 A HA -0.155 4.165 4.320 0.000 0.000 0.219 328 A C 1.674 179.208 177.584 -0.084 0.000 1.156 328 A CA 1.813 53.849 52.037 -0.001 0.000 0.671 328 A CB -0.647 18.348 19.000 -0.008 0.000 0.794 328 A HN 0.470 nan 8.150 nan 0.000 0.459 329 D N -0.843 119.512 120.400 -0.074 0.000 2.360 329 D HA 0.098 4.738 4.640 0.000 0.000 0.210 329 D C 0.788 177.026 176.300 -0.104 0.000 1.047 329 D CA 0.305 54.264 54.000 -0.068 0.000 0.854 329 D CB 0.114 40.897 40.800 -0.029 0.000 0.936 329 D HN 0.309 nan 8.370 nan 0.000 0.514 330 S N 0.311 115.900 115.700 -0.185 0.000 2.579 330 S HA 0.068 4.538 4.470 0.000 0.000 0.275 330 S C 1.016 175.489 174.600 -0.212 0.000 1.345 330 S CA -0.027 58.046 58.200 -0.212 0.000 1.031 330 S CB 0.950 63.932 63.200 -0.364 0.000 0.892 330 S HN -0.053 nan 8.310 nan 0.000 0.529 331 K N 1.952 122.267 120.400 -0.141 0.000 2.358 331 K HA 0.212 4.532 4.320 0.000 0.000 0.200 331 K C -0.204 176.326 176.600 -0.118 0.000 1.030 331 K CA 0.046 56.267 56.287 -0.111 0.000 1.097 331 K CB 0.133 32.601 32.500 -0.054 0.000 0.862 331 K HN 0.512 nan 8.250 nan 0.000 0.534 332 N N 0.734 119.334 118.700 -0.168 0.000 2.497 332 N HA 0.076 4.816 4.740 0.000 0.000 0.284 332 N C 0.299 175.625 175.510 -0.307 0.000 1.459 332 N CA -0.167 52.788 53.050 -0.159 0.000 0.899 332 N CB 0.797 39.258 38.487 -0.042 0.000 1.316 332 N HN 0.053 nan 8.380 nan 0.000 0.500 333 Q N 0.595 120.154 119.800 -0.401 0.000 2.045 333 Q HA -0.270 4.070 4.340 0.000 0.000 0.206 333 Q C 1.724 177.611 176.000 -0.188 0.000 0.991 333 Q CA 1.688 57.183 55.803 -0.513 0.000 0.851 333 Q CB -0.080 28.327 28.738 -0.552 0.000 0.911 333 Q HN 0.280 nan 8.270 nan 0.000 0.418 334 K N 0.463 120.785 120.400 -0.131 0.000 2.063 334 K HA -0.140 4.180 4.320 0.000 0.000 0.208 334 K C 1.971 178.513 176.600 -0.098 0.000 1.048 334 K CA 2.003 58.246 56.287 -0.073 0.000 0.928 334 K CB -0.342 32.127 32.500 -0.052 0.000 0.713 334 K HN 0.108 nan 8.250 nan 0.000 0.442 335 T N 0.916 115.392 114.554 -0.130 0.000 2.788 335 T HA -0.052 4.298 4.350 0.000 0.000 0.268 335 T C 1.785 176.313 174.700 -0.287 0.000 1.044 335 T CA 1.543 63.574 62.100 -0.116 0.000 1.139 335 T CB -0.223 68.630 68.868 -0.026 0.000 0.867 335 T HN 0.179 nan 8.240 nan 0.000 0.454 336 I N 0.735 120.957 120.570 -0.579 0.000 2.226 336 I HA -0.171 4.000 4.170 0.000 0.000 0.245 336 I C 2.534 178.437 176.117 -0.356 0.000 1.100 336 I CA 0.843 61.599 61.300 -0.906 0.000 1.374 336 I CB -0.447 37.017 38.000 -0.894 0.000 1.057 336 I HN 0.307 nan 8.210 nan 0.000 0.413 337 C N -0.045 119.141 119.300 -0.189 0.000 2.435 337 C HA -0.113 4.347 4.460 0.000 0.000 0.279 337 C C 2.802 177.744 174.990 -0.079 0.000 1.321 337 C CA 0.477 59.423 59.018 -0.121 0.000 1.752 337 C CB -0.911 26.795 27.740 -0.057 0.000 1.959 337 C HN 0.513 nan 8.230 nan 0.000 0.500 338 Q N 0.443 120.207 119.800 -0.060 0.000 2.123 338 Q HA -0.192 4.148 4.340 0.000 0.000 0.199 338 Q C 2.242 178.249 176.000 0.010 0.000 0.966 338 Q CA 1.346 57.139 55.803 -0.018 0.000 0.845 338 Q CB -0.425 28.312 28.738 -0.001 0.000 0.907 338 Q HN 0.764 nan 8.270 nan 0.000 0.439 339 Q N -0.297 119.526 119.800 0.039 0.000 2.084 339 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 339 Q C 1.890 177.925 176.000 0.059 0.000 0.978 339 Q CA 1.359 57.224 55.803 0.104 0.000 0.844 339 Q CB -0.026 28.871 28.738 0.265 0.000 0.898 339 Q HN 0.333 nan 8.270 nan 0.000 0.426 340 A N -0.029 122.799 122.820 0.012 0.000 1.877 340 A HA -0.155 4.165 4.320 0.000 0.000 0.216 340 A C 2.214 179.783 177.584 -0.025 0.000 1.186 340 A CA 1.621 53.647 52.037 -0.018 0.000 0.620 340 A CB -0.896 18.056 19.000 -0.081 0.000 0.822 340 A HN 0.314 nan 8.150 nan 0.000 0.443 341 V N 0.624 120.520 119.914 -0.031 0.000 2.407 341 V HA -0.233 3.887 4.120 0.000 0.000 0.248 341 V C 2.079 178.165 176.094 -0.013 0.000 1.055 341 V CA 2.326 64.608 62.300 -0.030 0.000 1.049 341 V CB -0.778 31.028 31.823 -0.028 0.000 0.662 341 V HN 0.505 nan 8.190 nan 0.000 0.455 342 D N -0.368 120.034 120.400 0.003 0.000 2.178 342 D HA -0.118 4.522 4.640 0.000 0.000 0.202 342 D C 2.270 178.576 176.300 0.010 0.000 0.974 342 D CA 1.633 55.640 54.000 0.012 0.000 0.841 342 D CB -0.275 40.542 40.800 0.028 0.000 0.953 342 D HN 0.393 nan 8.370 nan 0.000 0.478 343 T N 0.237 114.798 114.554 0.012 0.000 2.821 343 T HA -0.068 4.283 4.350 0.000 0.000 0.267 343 T C 2.232 176.930 174.700 -0.004 0.000 1.046 343 T CA 0.512 62.618 62.100 0.010 0.000 1.139 343 T CB -0.167 68.712 68.868 0.018 0.000 0.871 343 T HN -0.019 nan 8.240 nan 0.000 0.454 344 V N 1.581 121.485 119.914 -0.017 0.000 2.343 344 V HA -0.098 4.022 4.120 0.000 0.000 0.247 344 V C 2.453 178.534 176.094 -0.022 0.000 1.051 344 V CA 1.429 63.712 62.300 -0.029 0.000 1.036 344 V CB -0.637 31.158 31.823 -0.048 0.000 0.654 344 V HN 0.446 nan 8.190 nan 0.000 0.451 345 L N -0.010 121.204 121.223 -0.016 0.000 2.093 345 L HA -0.124 4.216 4.340 0.000 0.000 0.208 345 L C 2.716 179.582 176.870 -0.007 0.000 1.085 345 L CA 1.424 56.258 54.840 -0.011 0.000 0.755 345 L CB -0.801 41.254 42.059 -0.007 0.000 0.904 345 L HN 0.358 nan 8.230 nan 0.000 0.435 346 A N 0.372 123.191 122.820 -0.002 0.000 1.902 346 A HA -0.248 4.072 4.320 0.000 0.000 0.217 346 A C 2.312 179.895 177.584 -0.002 0.000 1.181 346 A CA 1.979 54.017 52.037 0.001 0.000 0.623 346 A CB -0.386 18.617 19.000 0.006 0.000 0.818 346 A HN 0.240 nan 8.150 nan 0.000 0.443 347 K N 0.454 120.851 120.400 -0.005 0.000 2.026 347 K HA -0.120 4.200 4.320 0.000 0.000 0.208 347 K C 1.854 178.449 176.600 -0.009 0.000 1.048 347 K CA 2.063 58.346 56.287 -0.007 0.000 0.929 347 K CB -0.322 32.172 32.500 -0.010 0.000 0.713 347 K HN 0.476 nan 8.250 nan 0.000 0.439 348 K N -0.213 120.179 120.400 -0.013 0.000 2.103 348 K HA -0.181 4.140 4.320 0.000 0.000 0.207 348 K C 2.266 178.860 176.600 -0.009 0.000 1.048 348 K CA 1.541 57.819 56.287 -0.014 0.000 0.930 348 K CB -0.188 32.301 32.500 -0.017 0.000 0.716 348 K HN 0.036 nan 8.250 nan 0.000 0.444 349 R N 1.312 121.808 120.500 -0.007 0.000 2.073 349 R HA -0.097 4.243 4.340 0.000 0.000 0.234 349 R C 1.927 178.225 176.300 -0.003 0.000 1.134 349 R CA 1.365 57.462 56.100 -0.004 0.000 0.952 349 R CB -0.756 29.543 30.300 -0.002 0.000 0.850 349 R HN -0.044 nan 8.270 nan 0.000 0.433 350 V N 1.360 121.272 119.914 -0.002 0.000 2.295 350 V HA -0.242 3.879 4.120 0.000 0.000 0.246 350 V C 1.672 177.765 176.094 -0.002 0.000 1.049 350 V CA 2.317 64.616 62.300 -0.001 0.000 1.024 350 V CB -0.581 31.242 31.823 -0.000 0.000 0.648 350 V HN 0.374 nan 8.190 nan 0.000 0.447 351 D N 0.314 120.711 120.400 -0.004 0.000 2.144 351 D HA -0.135 4.505 4.640 0.000 0.000 0.199 351 D C 2.420 178.720 176.300 0.000 0.000 0.984 351 D CA 1.791 55.789 54.000 -0.004 0.000 0.834 351 D CB -0.342 40.452 40.800 -0.011 0.000 0.955 351 D HN 0.598 nan 8.370 nan 0.000 0.465 352 S N -0.219 115.481 115.700 0.001 0.000 2.419 352 S HA -0.074 4.396 4.470 0.000 0.000 0.233 352 S C 2.009 176.612 174.600 0.005 0.000 1.016 352 S CA 0.600 58.804 58.200 0.007 0.000 0.974 352 S CB -0.343 62.858 63.200 0.001 0.000 0.786 352 S HN 0.254 nan 8.310 nan 0.000 0.492 353 L N -0.319 120.905 121.223 0.001 0.000 2.463 353 L HA 0.265 4.605 4.340 0.000 0.000 0.219 353 L C 2.462 179.333 176.870 0.001 0.000 1.088 353 L CA 0.490 55.329 54.840 -0.000 0.000 0.849 353 L CB -0.090 41.968 42.059 -0.002 0.000 1.012 353 L HN 0.344 nan 8.230 nan 0.000 0.468 354 Q N -0.839 118.962 119.800 0.002 0.000 2.280 354 Q HA 0.272 4.612 4.340 0.000 0.000 0.244 354 Q C 0.265 176.266 176.000 0.003 0.000 0.847 354 Q CA -0.137 55.667 55.803 0.002 0.000 0.945 354 Q CB 1.194 29.932 28.738 0.001 0.000 1.115 354 Q HN 0.336 nan 8.270 nan 0.000 0.513 355 L N 1.840 123.066 121.223 0.005 0.000 2.439 355 L HA 0.234 4.574 4.340 0.000 0.000 0.261 355 L C 0.742 177.620 176.870 0.013 0.000 1.153 355 L CA -0.420 54.423 54.840 0.005 0.000 0.808 355 L CB 0.913 42.972 42.059 -0.001 0.000 1.126 355 L HN 0.112 nan 8.230 nan 0.000 0.460 356 T N -1.664 112.897 114.554 0.013 0.000 2.882 356 T HA 0.236 4.586 4.350 0.000 0.000 0.287 356 T C 1.087 175.815 174.700 0.047 0.000 1.014 356 T CA -0.657 61.457 62.100 0.023 0.000 1.049 356 T CB 1.049 69.928 68.868 0.018 0.000 1.001 356 T HN 0.520 nan 8.240 nan 0.000 0.525 357 R N 0.324 120.873 120.500 0.082 0.000 2.127 357 R HA -0.114 4.227 4.340 0.000 0.000 0.238 357 R C 2.398 178.774 176.300 0.128 0.000 1.134 357 R CA 1.711 57.926 56.100 0.193 0.000 0.975 357 R CB -0.266 30.140 30.300 0.176 0.000 0.865 357 R HN 0.889 nan 8.270 nan 0.000 0.447 358 E N 1.079 121.311 120.200 0.054 0.000 2.106 358 E HA -0.207 4.143 4.350 0.000 0.000 0.192 358 E C 1.866 178.422 176.600 -0.073 0.000 0.984 358 E CA 1.118 57.509 56.400 -0.015 0.000 0.806 358 E CB 0.182 29.889 29.700 0.012 0.000 0.750 358 E HN 0.357 nan 8.360 nan 0.000 0.458 359 Q N -0.236 119.540 119.800 -0.039 0.000 2.124 359 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 359 Q C 2.258 178.199 176.000 -0.098 0.000 0.977 359 Q CA 1.652 57.424 55.803 -0.052 0.000 0.850 359 Q CB -0.104 28.621 28.738 -0.022 0.000 0.901 359 Q HN 0.403 nan 8.270 nan 0.000 0.429 360 M N 0.231 119.767 119.600 -0.108 0.000 2.080 360 M HA -0.193 4.287 4.480 0.000 0.000 0.260 360 M C 2.218 178.300 176.300 -0.364 0.000 1.068 360 M CA 1.369 56.554 55.300 -0.192 0.000 1.109 360 M CB -0.282 32.225 32.600 -0.156 0.000 1.342 360 M HN 0.260 nan 8.290 nan 0.000 0.405 361 L N -0.353 120.592 121.223 -0.465 0.000 2.046 361 L HA -0.198 4.142 4.340 0.000 0.000 0.208 361 L C 2.334 178.886 176.870 -0.530 0.000 1.077 361 L CA 1.525 55.994 54.840 -0.619 0.000 0.747 361 L CB -0.506 41.190 42.059 -0.605 0.000 0.896 361 L HN 0.350 nan 8.230 nan 0.000 0.432 362 T N -0.368 113.976 114.554 -0.350 0.000 2.746 362 T HA -0.195 4.155 4.350 0.000 0.000 0.267 362 T C 1.526 176.193 174.700 -0.055 0.000 1.039 362 T CA 1.857 63.846 62.100 -0.185 0.000 1.142 362 T CB -0.412 68.409 68.868 -0.079 0.000 0.866 362 T HN 0.486 nan 8.240 nan 0.000 0.444 363 N N 0.388 119.041 118.700 -0.079 0.000 2.120 363 N HA -0.111 4.629 4.740 0.000 0.000 0.188 363 N C 2.107 177.613 175.510 -0.008 0.000 1.024 363 N CA 0.783 53.813 53.050 -0.033 0.000 0.852 363 N CB -0.089 38.365 38.487 -0.056 0.000 1.003 363 N HN 0.106 nan 8.380 nan 0.000 0.424 364 R N 0.842 121.311 120.500 -0.052 0.000 2.091 364 R HA -0.084 4.257 4.340 0.000 0.000 0.238 364 R C 1.614 178.039 176.300 0.209 0.000 1.136 364 R CA 1.438 57.550 56.100 0.020 0.000 0.959 364 R CB -0.680 29.583 30.300 -0.062 0.000 0.856 364 R HN 0.126 nan 8.270 nan 0.000 0.437 365 F N 1.105 121.030 119.950 -0.043 0.000 2.134 365 F HA -0.111 4.416 4.527 0.000 0.000 0.299 365 F C 2.070 177.864 175.800 -0.010 0.000 1.097 365 F CA 1.161 59.158 58.000 -0.005 0.000 1.264 365 F CB -0.963 38.068 39.000 0.051 0.000 1.001 365 F HN 0.145 nan 8.300 nan 0.000 0.479 366 N N 0.439 119.258 118.700 0.198 0.000 2.223 366 N HA -0.162 4.579 4.740 0.000 0.000 0.185 366 N C 1.369 176.920 175.510 0.069 0.000 1.016 366 N CA 1.436 54.553 53.050 0.112 0.000 0.863 366 N CB -0.381 38.159 38.487 0.088 0.000 0.983 366 N HN 0.265 nan 8.380 nan 0.000 0.429 367 D N 0.739 121.174 120.400 0.057 0.000 2.117 367 D HA -0.027 4.613 4.640 0.000 0.000 0.198 367 D C 2.206 178.508 176.300 0.004 0.000 0.982 367 D CA 0.451 54.466 54.000 0.025 0.000 0.828 367 D CB -0.298 40.510 40.800 0.013 0.000 0.967 367 D HN 0.210 nan 8.370 nan 0.000 0.464 368 L N 0.149 121.371 121.223 -0.002 0.000 2.056 368 L HA -0.111 4.230 4.340 0.000 0.000 0.207 368 L C 2.476 179.281 176.870 -0.108 0.000 1.078 368 L CA 0.613 55.415 54.840 -0.064 0.000 0.749 368 L CB -0.327 41.676 42.059 -0.093 0.000 0.901 368 L HN 0.042 nan 8.230 nan 0.000 0.433 369 L N -0.537 120.630 121.223 -0.093 0.000 2.046 369 L HA -0.230 4.110 4.340 0.000 0.000 0.208 369 L C 2.286 179.181 176.870 0.041 0.000 1.077 369 L CA 1.078 55.858 54.840 -0.101 0.000 0.747 369 L CB -0.664 41.380 42.059 -0.026 0.000 0.896 369 L HN 0.289 nan 8.230 nan 0.000 0.432 370 D N -0.193 120.238 120.400 0.051 0.000 2.123 370 D HA -0.220 4.420 4.640 0.000 0.000 0.196 370 D C 2.238 178.561 176.300 0.038 0.000 0.992 370 D CA 1.165 55.205 54.000 0.067 0.000 0.833 370 D CB -0.158 40.669 40.800 0.046 0.000 0.954 370 D HN 0.223 nan 8.370 nan 0.000 0.455 371 R N -0.175 120.314 120.500 -0.017 0.000 2.115 371 R HA 0.023 4.363 4.340 0.000 0.000 0.226 371 R C 2.275 178.500 176.300 -0.125 0.000 1.100 371 R CA 0.609 56.667 56.100 -0.069 0.000 0.980 371 R CB -0.011 30.233 30.300 -0.093 0.000 0.875 371 R HN 0.152 nan 8.270 nan 0.000 0.445 372 M N 0.212 119.752 119.600 -0.101 0.000 2.200 372 M HA -0.119 4.362 4.480 0.000 0.000 0.265 372 M C 1.295 177.752 176.300 0.262 0.000 1.066 372 M CA 1.259 56.511 55.300 -0.079 0.000 1.127 372 M CB -0.007 32.443 32.600 -0.250 0.000 1.379 372 M HN 0.028 nan 8.290 nan 0.000 0.420 373 D N 0.710 121.324 120.400 0.357 0.000 2.149 373 D HA -0.155 4.485 4.640 0.000 0.000 0.198 373 D C 1.915 178.323 176.300 0.180 0.000 0.990 373 D CA 1.289 55.508 54.000 0.366 0.000 0.839 373 D CB -0.095 40.855 40.800 0.250 0.000 0.948 373 D HN 0.265 nan 8.370 nan 0.000 0.460 374 I N 0.628 121.246 120.570 0.080 0.000 2.162 374 I HA -0.166 4.004 4.170 0.000 0.000 0.238 374 I C 2.608 178.688 176.117 -0.061 0.000 1.076 374 I CA 0.719 62.038 61.300 0.032 0.000 1.353 374 I CB -1.065 36.952 38.000 0.028 0.000 1.063 374 I HN 0.037 nan 8.210 nan 0.000 0.408 375 M N 0.250 119.703 119.600 -0.245 0.000 2.113 375 M HA -0.259 4.221 4.480 0.000 0.000 0.255 375 M C 1.666 177.693 176.300 -0.456 0.000 1.073 375 M CA 2.205 57.189 55.300 -0.526 0.000 1.091 375 M CB -0.573 31.329 32.600 -1.165 0.000 1.309 375 M HN 0.066 nan 8.290 nan 0.000 0.407 376 F N -0.117 119.841 119.950 0.013 0.000 2.664 376 F HA 0.322 4.849 4.527 0.000 0.000 0.301 376 F C 1.371 177.200 175.800 0.048 0.000 1.126 376 F CA -0.512 57.521 58.000 0.055 0.000 1.373 376 F CB -1.130 37.965 39.000 0.158 0.000 1.042 376 F HN -0.053 nan 8.300 nan 0.000 0.535 377 G N -0.335 108.545 108.800 0.133 0.000 2.531 377 G HA2 0.324 4.284 3.960 0.000 0.000 0.313 377 G HA3 0.324 4.284 3.960 0.000 0.000 0.313 377 G C 0.888 175.816 174.900 0.046 0.000 1.238 377 G CA 0.005 45.153 45.100 0.080 0.000 0.994 377 G HN 0.159 nan 8.290 nan 0.000 0.493 378 S N -1.376 114.336 115.700 0.020 0.000 2.420 378 S HA -0.191 4.280 4.470 0.000 0.000 0.237 378 S C 1.772 176.370 174.600 -0.003 0.000 1.023 378 S CA 2.098 60.300 58.200 0.003 0.000 0.991 378 S CB -0.540 62.651 63.200 -0.014 0.000 0.792 378 S HN 0.891 nan 8.310 nan 0.000 0.488 379 T N -1.978 112.573 114.554 -0.004 0.000 3.044 379 T HA 0.495 4.846 4.350 0.000 0.000 0.260 379 T C 0.860 175.564 174.700 0.007 0.000 1.019 379 T CA -0.024 62.068 62.100 -0.013 0.000 0.921 379 T CB 0.163 69.000 68.868 -0.052 0.000 1.053 379 T HN 0.440 nan 8.240 nan 0.000 0.533 380 G N 1.241 110.045 108.800 0.008 0.000 2.616 380 G HA2 0.418 4.378 3.960 0.000 0.000 0.268 380 G HA3 0.418 4.378 3.960 0.000 0.000 0.268 380 G C 0.686 175.579 174.900 -0.012 0.000 1.213 380 G CA -0.059 45.028 45.100 -0.021 0.000 0.926 380 G HN 0.405 nan 8.290 nan 0.000 0.523 381 S N -1.533 114.148 115.700 -0.033 0.000 2.603 381 S HA 0.539 5.009 4.470 0.000 0.000 0.232 381 S C 0.857 175.476 174.600 0.031 0.000 1.016 381 S CA 0.416 58.621 58.200 0.008 0.000 0.976 381 S CB 0.359 63.569 63.200 0.017 0.000 0.921 381 S HN 1.007 nan 8.310 nan 0.000 0.516 382 A N 1.604 124.404 122.820 -0.033 0.000 2.316 382 A HA 0.578 4.898 4.320 0.000 0.000 0.284 382 A C -0.441 177.302 177.584 0.266 0.000 1.115 382 A CA -0.394 51.675 52.037 0.053 0.000 0.812 382 A CB 0.422 19.154 19.000 -0.446 0.000 1.064 382 A HN 0.282 nan 8.150 nan 0.000 0.489 383 D N 2.221 122.871 120.400 0.417 0.000 2.427 383 D HA 0.197 4.837 4.640 0.000 0.000 0.226 383 D C 0.820 177.437 176.300 0.527 0.000 1.076 383 D CA -0.475 53.742 54.000 0.362 0.000 0.849 383 D CB 0.834 41.743 40.800 0.182 0.000 1.052 383 D HN 0.311 nan 8.370 nan 0.000 0.515 384 I N 3.937 124.760 120.570 0.422 0.000 2.399 384 I HA -0.205 3.965 4.170 0.000 0.000 0.254 384 I C 1.829 178.156 176.117 0.350 0.000 1.146 384 I CA 1.575 62.953 61.300 0.131 0.000 1.412 384 I CB -0.024 37.905 38.000 -0.118 0.000 1.076 384 I HN 0.582 nan 8.210 nan 0.000 0.432 385 E N 0.251 120.672 120.200 0.368 0.000 2.072 385 E HA -0.227 4.123 4.350 0.000 0.000 0.190 385 E C 1.977 178.691 176.600 0.190 0.000 0.982 385 E CA 1.190 57.817 56.400 0.377 0.000 0.803 385 E CB -0.144 29.720 29.700 0.273 0.000 0.755 385 E HN 0.639 nan 8.360 nan 0.000 0.453 386 E N -0.462 119.822 120.200 0.140 0.000 2.150 386 E HA -0.172 4.178 4.350 0.000 0.000 0.193 386 E C 1.672 178.376 176.600 0.173 0.000 0.985 386 E CA 0.945 57.355 56.400 0.017 0.000 0.814 386 E CB -0.126 29.406 29.700 -0.281 0.000 0.752 386 E HN 0.435 nan 8.360 nan 0.000 0.466 387 W N 0.324 121.731 121.300 0.178 0.000 2.418 387 W HA -0.041 4.620 4.660 0.000 0.000 0.292 387 W C 2.235 178.784 176.519 0.051 0.000 1.213 387 W CA 0.393 57.838 57.345 0.167 0.000 1.283 387 W CB -0.301 29.303 29.460 0.239 0.000 1.119 387 W HN 0.086 nan 8.180 nan 0.000 0.542 388 M N 0.577 120.241 119.600 0.107 0.000 2.229 388 M HA 0.001 4.481 4.480 0.000 0.000 0.264 388 M C 2.101 178.356 176.300 -0.075 0.000 1.063 388 M CA 1.825 57.019 55.300 -0.176 0.000 1.114 388 M CB -0.881 31.266 32.600 -0.754 0.000 1.387 388 M HN -0.037 nan 8.290 nan 0.000 0.420 389 A N -0.850 121.985 122.820 0.025 0.000 2.019 389 A HA 0.058 4.378 4.320 0.000 0.000 0.219 389 A C 2.279 179.931 177.584 0.113 0.000 1.164 389 A CA 1.605 53.704 52.037 0.103 0.000 0.644 389 A CB -1.541 17.623 19.000 0.272 0.000 0.805 389 A HN 0.564 nan 8.150 nan 0.000 0.449 390 G N -0.625 108.219 108.800 0.072 0.000 2.394 390 G HA2 -0.056 3.905 3.960 0.000 0.000 0.215 390 G HA3 -0.056 3.905 3.960 0.000 0.000 0.215 390 G C 1.460 176.453 174.900 0.155 0.000 1.165 390 G CA 1.101 46.218 45.100 0.029 0.000 0.784 390 G HN 0.294 nan 8.290 nan 0.000 0.535 391 V N 1.540 121.545 119.914 0.152 0.000 2.407 391 V HA -0.121 3.999 4.120 0.000 0.000 0.248 391 V C 3.284 179.554 176.094 0.294 0.000 1.055 391 V CA 1.933 64.357 62.300 0.207 0.000 1.049 391 V CB -0.706 31.183 31.823 0.109 0.000 0.662 391 V HN 0.468 nan 8.190 nan 0.000 0.455 392 A N -0.997 121.975 122.820 0.253 0.000 1.873 392 A HA -0.269 4.051 4.320 0.000 0.000 0.215 392 A C 1.972 179.678 177.584 0.203 0.000 1.186 392 A CA 1.857 53.999 52.037 0.174 0.000 0.616 392 A CB -0.905 18.077 19.000 -0.030 0.000 0.823 392 A HN 0.709 nan 8.150 nan 0.000 0.442 393 W N 0.545 121.864 121.300 0.032 0.000 2.355 393 W HA -0.156 4.505 4.660 0.001 0.000 0.309 393 W C 1.778 178.324 176.519 0.045 0.000 1.206 393 W CA 1.918 59.274 57.345 0.018 0.000 1.284 393 W CB -0.226 29.212 29.460 -0.037 0.000 1.145 393 W HN 0.253 nan 8.180 nan 0.000 0.502 394 L N -0.777 120.737 121.223 0.484 0.000 2.131 394 L HA -0.260 4.080 4.340 0.000 0.000 0.210 394 L C 2.628 179.567 176.870 0.114 0.000 1.092 394 L CA 1.362 56.398 54.840 0.326 0.000 0.759 394 L CB -1.065 41.194 42.059 0.334 0.000 0.903 394 L HN 0.160 nan 8.230 nan 0.000 0.435 395 H N -1.180 117.931 119.070 0.068 0.000 2.546 395 H HA -0.084 4.472 4.556 0.000 0.000 0.277 395 H C 1.622 176.912 175.328 -0.064 0.000 1.004 395 H CA 0.966 57.024 56.048 0.017 0.000 1.231 395 H CB 0.451 30.297 29.762 0.138 0.000 1.382 395 H HN 0.412 nan 8.280 nan 0.000 0.580 396 C N 0.119 119.351 119.300 -0.113 0.000 2.906 396 C HA 0.054 4.514 4.460 0.000 0.000 0.274 396 C C 2.422 177.229 174.990 -0.305 0.000 1.257 396 C CA -0.416 58.494 59.018 -0.180 0.000 1.695 396 C CB -0.633 27.025 27.740 -0.136 0.000 1.958 396 C HN 0.445 nan 8.230 nan 0.000 0.619 397 L N 0.033 121.022 121.223 -0.389 0.000 2.156 397 L HA 0.233 4.573 4.340 0.000 0.000 0.208 397 L C 0.284 176.941 176.870 -0.355 0.000 1.095 397 L CA 2.117 56.701 54.840 -0.426 0.000 0.770 397 L CB -0.084 41.783 42.059 -0.320 0.000 0.914 397 L HN 0.133 nan 8.230 nan 0.000 0.439 398 L N -1.498 119.520 121.223 -0.341 0.000 2.415 398 L HA 0.562 4.902 4.340 0.000 0.000 0.256 398 L C -2.423 174.256 176.870 -0.317 0.000 1.010 398 L CA -1.784 52.830 54.840 -0.376 0.000 0.826 398 L CB 1.516 43.301 42.059 -0.457 0.000 1.405 398 L HN -0.221 nan 8.230 nan 0.000 0.410 399 P HA 0.255 nan 4.420 nan 0.000 0.275 399 P C -0.907 176.261 177.300 -0.220 0.000 1.227 399 P CA -0.215 62.754 63.100 -0.218 0.000 0.781 399 P CB 0.346 31.949 31.700 -0.162 0.000 0.906 400 K N 1.001 121.265 120.400 -0.226 0.000 3.156 400 K HA -0.254 4.066 4.320 0.000 0.000 0.266 400 K C 0.879 177.361 176.600 -0.197 0.000 0.966 400 K CA 0.051 56.233 56.287 -0.175 0.000 0.719 400 K CB -1.200 31.258 32.500 -0.070 0.000 1.333 400 K HN 0.393 nan 8.250 nan 0.000 0.468 401 M N 1.944 121.319 119.600 -0.374 0.000 2.082 401 M HA -0.222 4.258 4.480 0.000 0.000 0.258 401 M C 1.860 178.123 176.300 -0.061 0.000 1.069 401 M CA 2.560 57.716 55.300 -0.239 0.000 1.102 401 M CB -0.191 32.220 32.600 -0.315 0.000 1.336 401 M HN 0.416 nan 8.290 nan 0.000 0.404 402 D N -1.892 118.474 120.400 -0.057 0.000 2.218 402 D HA -0.134 4.506 4.640 0.000 0.000 0.204 402 D C 1.625 177.990 176.300 0.108 0.000 0.976 402 D CA 1.658 55.671 54.000 0.023 0.000 0.853 402 D CB -0.470 40.238 40.800 -0.154 0.000 0.939 402 D HN 0.422 nan 8.370 nan 0.000 0.481 403 S N -0.079 115.670 115.700 0.081 0.000 2.414 403 S HA -0.029 4.441 4.470 0.000 0.000 0.227 403 S C 2.286 177.022 174.600 0.226 0.000 1.022 403 S CA 0.240 58.535 58.200 0.158 0.000 0.958 403 S CB 0.072 63.335 63.200 0.105 0.000 0.797 403 S HN 0.169 nan 8.310 nan 0.000 0.493 404 V N 1.519 121.537 119.914 0.173 0.000 2.295 404 V HA -0.145 3.976 4.120 0.000 0.000 0.246 404 V C 2.300 178.586 176.094 0.320 0.000 1.049 404 V CA 1.514 63.982 62.300 0.280 0.000 1.024 404 V CB -0.686 31.229 31.823 0.154 0.000 0.648 404 V HN 0.326 nan 8.190 nan 0.000 0.447 405 V N -0.903 119.144 119.914 0.222 0.000 2.261 405 V HA -0.312 3.809 4.120 0.000 0.000 0.246 405 V C 2.212 178.446 176.094 0.234 0.000 1.047 405 V CA 2.583 65.013 62.300 0.217 0.000 1.015 405 V CB -0.838 31.103 31.823 0.196 0.000 0.642 405 V HN 0.648 nan 8.190 nan 0.000 0.446 406 Y N 1.477 121.852 120.300 0.126 0.000 2.165 406 Y HA -0.250 4.300 4.550 0.000 0.000 0.286 406 Y C 2.383 178.318 175.900 0.058 0.000 1.155 406 Y CA 2.059 60.200 58.100 0.069 0.000 1.164 406 Y CB -0.374 38.108 38.460 0.037 0.000 0.978 406 Y HN 0.335 nan 8.280 nan 0.000 0.513 407 D N -0.438 120.039 120.400 0.129 0.000 2.144 407 D HA -0.202 4.438 4.640 0.000 0.000 0.200 407 D C 2.002 178.285 176.300 -0.029 0.000 0.978 407 D CA 1.290 55.351 54.000 0.100 0.000 0.833 407 D CB -0.744 40.305 40.800 0.415 0.000 0.961 407 D HN 0.419 nan 8.370 nan 0.000 0.470 408 F N 1.625 121.388 119.950 -0.311 0.000 2.075 408 F HA -0.142 4.385 4.527 0.000 0.000 0.297 408 F C 2.161 177.653 175.800 -0.513 0.000 1.113 408 F CA 1.156 58.643 58.000 -0.855 0.000 1.218 408 F CB -0.423 38.081 39.000 -0.827 0.000 0.984 408 F HN -0.135 nan 8.300 nan 0.000 0.472 409 L N -0.134 120.886 121.223 -0.338 0.000 2.043 409 L HA -0.265 4.076 4.340 0.000 0.000 0.212 409 L C 2.400 178.966 176.870 -0.507 0.000 1.075 409 L CA 1.575 56.202 54.840 -0.356 0.000 0.752 409 L CB -0.750 41.206 42.059 -0.171 0.000 0.891 409 L HN 0.054 nan 8.230 nan 0.000 0.432 410 K N -0.674 119.350 120.400 -0.626 0.000 2.148 410 K HA -0.134 4.186 4.320 0.000 0.000 0.204 410 K C 2.148 178.322 176.600 -0.709 0.000 1.050 410 K CA 1.039 56.871 56.287 -0.757 0.000 0.942 410 K CB -0.826 31.177 32.500 -0.829 0.000 0.724 410 K HN 0.330 nan 8.250 nan 0.000 0.446 411 C N 0.149 119.128 119.300 -0.534 0.000 2.453 411 C HA -0.034 4.426 4.460 0.000 0.000 0.277 411 C C 2.313 177.028 174.990 -0.460 0.000 1.262 411 C CA 0.586 59.375 59.018 -0.382 0.000 1.718 411 C CB -0.590 26.966 27.740 -0.307 0.000 2.031 411 C HN 0.409 nan 8.230 nan 0.000 0.480 412 M N 0.475 119.657 119.600 -0.696 0.000 2.175 412 M HA -0.060 4.420 4.480 0.000 0.000 0.264 412 M C 2.125 178.141 176.300 -0.473 0.000 1.063 412 M CA 1.354 56.245 55.300 -0.682 0.000 1.119 412 M CB -1.436 30.698 32.600 -0.776 0.000 1.377 412 M HN 0.314 nan 8.290 nan 0.000 0.415 413 V N -0.950 118.791 119.914 -0.287 0.000 2.323 413 V HA -0.264 3.856 4.120 0.000 0.000 0.244 413 V C 2.231 178.358 176.094 0.055 0.000 1.041 413 V CA 1.508 63.767 62.300 -0.068 0.000 1.025 413 V CB -0.860 30.935 31.823 -0.046 0.000 0.656 413 V HN 0.378 nan 8.190 nan 0.000 0.451 414 Y N -0.406 119.808 120.300 -0.142 0.000 2.293 414 Y HA -0.137 4.413 4.550 0.000 0.000 0.291 414 Y C 1.701 177.537 175.900 -0.107 0.000 1.137 414 Y CA 0.698 58.739 58.100 -0.098 0.000 1.202 414 Y CB -0.170 38.247 38.460 -0.071 0.000 0.990 414 Y HN 0.397 nan 8.280 nan 0.000 0.537 415 N N 1.236 119.937 118.700 0.001 0.000 2.714 415 N HA -0.227 4.513 4.740 0.000 0.000 0.252 415 N C -0.841 174.669 175.510 0.000 0.000 1.014 415 N CA -0.353 52.656 53.050 -0.067 0.000 0.735 415 N CB -1.024 37.391 38.487 -0.121 0.000 0.924 415 N HN 0.269 nan 8.380 nan 0.000 0.540 416 I N 1.024 121.622 120.570 0.047 0.000 2.441 416 I HA 0.192 4.362 4.170 0.000 0.000 0.287 416 I C -1.843 174.308 176.117 0.058 0.000 1.049 416 I CA -1.793 59.539 61.300 0.053 0.000 1.381 416 I CB 0.790 38.838 38.000 0.080 0.000 1.409 416 I HN 0.040 nan 8.210 nan 0.000 0.523 417 P HA -0.045 nan 4.420 nan 0.000 0.261 417 P C -0.107 177.231 177.300 0.063 0.000 1.173 417 P CA 0.423 63.553 63.100 0.051 0.000 0.760 417 P CB 0.301 32.019 31.700 0.030 0.000 0.783 418 K N 0.636 121.083 120.400 0.077 0.000 3.606 418 K HA -0.228 4.092 4.320 0.000 0.000 0.289 418 K C 0.002 176.668 176.600 0.111 0.000 1.221 418 K CA 1.416 57.748 56.287 0.075 0.000 1.028 418 K CB -1.152 31.376 32.500 0.046 0.000 1.299 418 K HN 0.526 nan 8.250 nan 0.000 0.454 419 K N 0.629 121.107 120.400 0.129 0.000 3.167 419 K HA 0.250 4.570 4.320 0.000 0.000 0.208 419 K C 0.355 177.067 176.600 0.186 0.000 1.159 419 K CA -0.281 56.105 56.287 0.163 0.000 1.018 419 K CB 0.675 33.257 32.500 0.136 0.000 0.927 419 K HN 0.145 nan 8.250 nan 0.000 0.476 420 R N -0.385 120.248 120.500 0.223 0.000 2.487 420 R HA 0.173 4.513 4.340 0.000 0.000 0.272 420 R C -0.356 176.008 176.300 0.107 0.000 0.928 420 R CA -0.073 56.108 56.100 0.134 0.000 1.077 420 R CB 0.531 30.901 30.300 0.117 0.000 1.265 420 R HN 0.054 nan 8.270 nan 0.000 0.537 421 Y N -0.390 120.116 120.300 0.344 0.000 2.409 421 Y HA 0.333 4.883 4.550 0.000 0.000 0.343 421 Y C -0.696 175.691 175.900 0.812 0.000 0.973 421 Y CA -1.117 57.288 58.100 0.509 0.000 1.064 421 Y CB 1.333 40.053 38.460 0.433 0.000 1.207 421 Y HN -0.108 nan 8.280 nan 0.000 0.452 422 W N 4.678 126.248 121.300 0.450 0.000 2.573 422 W HA 0.566 5.227 4.660 0.001 0.000 0.326 422 W C -1.233 175.408 176.519 0.203 0.000 1.049 422 W CA -1.284 56.283 57.345 0.369 0.000 1.220 422 W CB 1.422 31.121 29.460 0.398 0.000 1.373 422 W HN 0.225 nan 8.180 nan 0.000 0.507 423 L N 4.388 125.715 121.223 0.174 0.000 2.282 423 L HA 0.585 4.925 4.340 0.000 0.000 0.288 423 L C -1.372 175.696 176.870 0.329 0.000 1.033 423 L CA -0.551 54.187 54.840 -0.170 0.000 0.807 423 L CB 0.164 41.727 42.059 -0.827 0.000 1.209 423 L HN 0.096 nan 8.230 nan 0.000 0.423 424 F N 5.052 125.021 119.950 0.032 0.000 2.361 424 F HA 0.533 5.060 4.527 0.000 0.000 0.364 424 F C 0.225 176.018 175.800 -0.013 0.000 1.120 424 F CA -0.808 57.252 58.000 0.100 0.000 1.102 424 F CB 0.953 39.876 39.000 -0.128 0.000 1.183 424 F HN 0.448 nan 8.300 nan 0.000 0.476 425 K N 1.931 122.484 120.400 0.256 0.000 2.443 425 K HA 0.790 5.110 4.320 0.000 0.000 0.252 425 K C -0.472 176.217 176.600 0.149 0.000 0.933 425 K CA -0.565 55.801 56.287 0.132 0.000 0.792 425 K CB 2.252 34.799 32.500 0.077 0.000 1.185 425 K HN 0.830 nan 8.250 nan 0.000 0.425 426 G N 2.982 111.828 108.800 0.075 0.000 2.328 426 G HA2 0.234 4.194 3.960 0.000 0.000 0.295 426 G HA3 0.234 4.194 3.960 0.000 0.000 0.295 426 G C -3.285 171.624 174.900 0.015 0.000 1.413 426 G CA -0.951 44.189 45.100 0.067 0.000 0.817 426 G HN 0.348 nan 8.290 nan 0.000 0.546 427 P HA 0.332 nan 4.420 nan 0.000 0.272 427 P C 0.262 177.550 177.300 -0.019 0.000 1.254 427 P CA -0.501 62.585 63.100 -0.023 0.000 0.795 427 P CB 0.533 32.217 31.700 -0.027 0.000 1.022 428 I N 1.113 121.667 120.570 -0.026 0.000 2.754 428 I HA -0.022 4.148 4.170 0.000 0.000 0.285 428 I C 0.194 176.300 176.117 -0.017 0.000 1.166 428 I CA 0.816 62.104 61.300 -0.019 0.000 1.417 428 I CB -0.692 37.297 38.000 -0.019 0.000 1.382 428 I HN 0.421 nan 8.210 nan 0.000 0.588 429 D N 3.560 123.953 120.400 -0.012 0.000 2.746 429 D HA -0.173 4.467 4.640 0.000 0.000 0.236 429 D C 0.612 176.918 176.300 0.010 0.000 1.129 429 D CA 1.232 55.230 54.000 -0.003 0.000 0.691 429 D CB -1.360 39.432 40.800 -0.013 0.000 1.077 429 D HN 0.687 nan 8.370 nan 0.000 0.432 430 S N -1.948 113.766 115.700 0.022 0.000 2.629 430 S HA 0.473 4.943 4.470 0.000 0.000 0.236 430 S C 1.493 176.192 174.600 0.165 0.000 1.010 430 S CA 0.703 58.943 58.200 0.067 0.000 0.981 430 S CB 1.345 64.595 63.200 0.083 0.000 0.919 430 S HN 0.978 nan 8.310 nan 0.000 0.514 431 G N 1.819 110.682 108.800 0.105 0.000 2.159 431 G HA2 -0.251 3.709 3.960 0.000 0.000 0.227 431 G HA3 -0.251 3.709 3.960 0.000 0.000 0.227 431 G C 0.748 175.603 174.900 -0.076 0.000 0.986 431 G CA 0.284 45.481 45.100 0.163 0.000 0.651 431 G HN 0.482 nan 8.290 nan 0.000 0.523 432 K N -0.295 119.849 120.400 -0.426 0.000 2.026 432 K HA -0.045 4.275 4.320 0.000 0.000 0.208 432 K C 2.513 179.025 176.600 -0.148 0.000 1.048 432 K CA 1.837 57.717 56.287 -0.680 0.000 0.929 432 K CB -0.317 31.878 32.500 -0.507 0.000 0.713 432 K HN 0.317 nan 8.250 nan 0.000 0.439 433 T N 0.737 115.248 114.554 -0.070 0.000 2.857 433 T HA -0.084 4.266 4.350 0.000 0.000 0.266 433 T C 1.933 176.649 174.700 0.028 0.000 1.048 433 T CA 1.478 63.575 62.100 -0.006 0.000 1.139 433 T CB -0.267 68.595 68.868 -0.009 0.000 0.874 433 T HN 0.254 nan 8.240 nan 0.000 0.455 434 T N 2.460 117.037 114.554 0.038 0.000 2.635 434 T HA -0.090 4.260 4.350 0.000 0.000 0.267 434 T C 1.855 176.620 174.700 0.109 0.000 1.040 434 T CA 1.103 63.242 62.100 0.066 0.000 1.156 434 T CB -0.456 68.476 68.868 0.106 0.000 0.863 434 T HN 0.115 nan 8.240 nan 0.000 0.430 435 L N 0.978 122.300 121.223 0.165 0.000 2.109 435 L HA 0.240 4.580 4.340 0.000 0.000 0.207 435 L C 2.582 179.576 176.870 0.208 0.000 1.086 435 L CA 1.624 56.592 54.840 0.213 0.000 0.760 435 L CB -0.952 41.284 42.059 0.294 0.000 0.910 435 L HN 0.216 nan 8.230 nan 0.000 0.437 436 A N -0.478 122.475 122.820 0.222 0.000 1.933 436 A HA -0.099 4.221 4.320 0.000 0.000 0.218 436 A C 2.424 180.025 177.584 0.029 0.000 1.175 436 A CA 1.665 53.749 52.037 0.078 0.000 0.628 436 A CB -1.049 17.945 19.000 -0.010 0.000 0.814 436 A HN 0.536 nan 8.150 nan 0.000 0.444 437 A N -0.282 122.565 122.820 0.045 0.000 1.930 437 A HA 0.226 4.546 4.320 0.000 0.000 0.217 437 A C 2.457 180.072 177.584 0.052 0.000 1.175 437 A CA 1.859 53.918 52.037 0.036 0.000 0.627 437 A CB -0.842 18.175 19.000 0.030 0.000 0.815 437 A HN 0.972 nan 8.150 nan 0.000 0.443 438 A N -0.235 122.627 122.820 0.071 0.000 1.898 438 A HA 0.043 4.363 4.320 0.000 0.000 0.216 438 A C 2.118 179.755 177.584 0.088 0.000 1.181 438 A CA 1.335 53.424 52.037 0.086 0.000 0.620 438 A CB -0.544 18.519 19.000 0.105 0.000 0.819 438 A HN 0.450 nan 8.150 nan 0.000 0.442 439 L N -0.716 120.549 121.223 0.069 0.000 2.141 439 L HA -0.112 4.228 4.340 0.000 0.000 0.209 439 L C 2.526 179.462 176.870 0.111 0.000 1.094 439 L CA 0.673 55.557 54.840 0.074 0.000 0.763 439 L CB -0.434 41.570 42.059 -0.092 0.000 0.908 439 L HN 0.373 nan 8.230 nan 0.000 0.437 440 L N -0.176 121.088 121.223 0.068 0.000 2.046 440 L HA -0.242 4.099 4.340 0.000 0.000 0.208 440 L C 2.653 179.568 176.870 0.075 0.000 1.077 440 L CA 1.474 56.354 54.840 0.067 0.000 0.747 440 L CB -0.211 41.865 42.059 0.030 0.000 0.896 440 L HN 0.356 nan 8.230 nan 0.000 0.432 441 E N -0.074 120.168 120.200 0.071 0.000 2.106 441 E HA -0.261 4.090 4.350 0.000 0.000 0.192 441 E C 2.188 178.837 176.600 0.082 0.000 0.984 441 E CA 0.806 57.246 56.400 0.067 0.000 0.806 441 E CB 0.052 29.793 29.700 0.068 0.000 0.750 441 E HN 0.314 nan 8.360 nan 0.000 0.458 442 L N 0.073 121.363 121.223 0.112 0.000 2.093 442 L HA -0.125 4.215 4.340 0.000 0.000 0.208 442 L C 1.820 178.815 176.870 0.209 0.000 1.085 442 L CA 1.613 56.544 54.840 0.151 0.000 0.755 442 L CB -0.059 42.106 42.059 0.178 0.000 0.904 442 L HN 0.310 nan 8.230 nan 0.000 0.435 443 C N -0.383 119.016 119.300 0.166 0.000 3.097 443 C HA 0.700 5.160 4.460 0.000 0.000 0.335 443 C C 1.113 176.104 174.990 0.003 0.000 1.283 443 C CA -0.245 58.822 59.018 0.082 0.000 1.778 443 C CB -1.115 26.782 27.740 0.261 0.000 2.365 443 C HN 0.764 nan 8.230 nan 0.000 0.627 444 G N 0.093 108.931 108.800 0.063 0.000 2.777 444 G HA2 0.464 4.424 3.960 0.000 0.000 0.686 444 G HA3 0.464 4.424 3.960 0.000 0.000 0.686 444 G C -0.273 174.680 174.900 0.087 0.000 1.177 444 G CA -0.388 44.737 45.100 0.041 0.000 0.775 444 G HN 1.496 nan 8.290 nan 0.000 0.613 445 G N 1.153 109.977 108.800 0.041 0.000 2.351 445 G HA2 0.647 4.607 3.960 0.000 0.000 0.279 445 G HA3 0.647 4.607 3.960 0.000 0.000 0.279 445 G C -1.535 173.351 174.900 -0.023 0.000 1.297 445 G CA -0.041 45.067 45.100 0.014 0.000 0.886 445 G HN 1.012 nan 8.290 nan 0.000 0.493 446 K N -0.400 119.963 120.400 -0.062 0.000 2.469 446 K HA 0.782 5.103 4.320 0.000 0.000 0.254 446 K C -0.298 176.246 176.600 -0.092 0.000 0.939 446 K CA -0.318 55.928 56.287 -0.068 0.000 0.812 446 K CB 2.296 34.749 32.500 -0.078 0.000 1.301 446 K HN 1.128 nan 8.250 nan 0.000 0.433 447 A N 3.104 125.885 122.820 -0.065 0.000 2.327 447 A HA 0.730 5.050 4.320 0.000 0.000 0.283 447 A C -0.443 177.104 177.584 -0.062 0.000 1.127 447 A CA -0.510 51.487 52.037 -0.066 0.000 0.810 447 A CB 0.275 19.259 19.000 -0.027 0.000 1.066 447 A HN 0.565 nan 8.150 nan 0.000 0.492 448 L N 1.729 122.908 121.223 -0.074 0.000 2.381 448 L HA 0.447 4.788 4.340 0.000 0.000 0.268 448 L C -0.460 176.480 176.870 0.116 0.000 0.997 448 L CA -1.052 53.787 54.840 -0.002 0.000 0.818 448 L CB 2.053 44.079 42.059 -0.055 0.000 1.310 448 L HN 0.726 nan 8.230 nan 0.000 0.416 449 N N 1.580 120.350 118.700 0.117 0.000 2.469 449 N HA 0.296 5.036 4.740 0.000 0.000 0.253 449 N C -0.076 175.511 175.510 0.128 0.000 0.970 449 N CA -0.465 52.656 53.050 0.117 0.000 0.940 449 N CB 1.835 40.365 38.487 0.072 0.000 1.128 449 N HN 0.470 nan 8.380 nan 0.000 0.503 450 V N 0.918 120.913 119.914 0.134 0.000 3.177 450 V HA 0.366 4.487 4.120 0.000 0.000 0.342 450 V C 0.481 176.567 176.094 -0.013 0.000 1.379 450 V CA -0.139 62.196 62.300 0.057 0.000 1.191 450 V CB -0.878 30.945 31.823 0.000 0.000 1.167 450 V HN 0.482 nan 8.190 nan 0.000 0.471 451 N N 0.895 119.594 118.700 -0.001 0.000 2.383 451 N HA 0.333 5.073 4.740 0.000 0.000 0.192 451 N C 0.298 175.797 175.510 -0.019 0.000 1.141 451 N CA -0.119 52.913 53.050 -0.029 0.000 0.851 451 N CB 0.103 38.576 38.487 -0.024 0.000 0.976 451 N HN 0.511 nan 8.380 nan 0.000 0.465 452 L N 0.780 122.001 121.223 -0.004 0.000 2.466 452 L HA 0.360 4.700 4.340 0.000 0.000 0.257 452 L C -1.999 174.863 176.870 -0.013 0.000 1.189 452 L CA -1.995 52.846 54.840 0.003 0.000 0.813 452 L CB -0.084 41.990 42.059 0.026 0.000 1.118 452 L HN -0.216 nan 8.230 nan 0.000 0.471 453 P HA -0.025 nan 4.420 nan 0.000 0.269 453 P C 0.415 177.702 177.300 -0.022 0.000 1.209 453 P CA -0.375 62.714 63.100 -0.018 0.000 0.776 453 P CB 0.553 32.246 31.700 -0.012 0.000 0.876 454 L N 2.270 123.472 121.223 -0.034 0.000 2.450 454 L HA -0.203 4.137 4.340 0.000 0.000 0.225 454 L C 0.813 177.667 176.870 -0.027 0.000 1.145 454 L CA 1.969 56.783 54.840 -0.042 0.000 0.801 454 L CB -1.029 41.000 42.059 -0.049 0.000 0.924 454 L HN 0.300 nan 8.230 nan 0.000 0.447 455 D N -0.425 119.965 120.400 -0.017 0.000 2.096 455 D HA -0.086 4.554 4.640 0.000 0.000 0.214 455 D C 1.645 177.947 176.300 0.004 0.000 0.974 455 D CA 1.320 55.314 54.000 -0.010 0.000 0.890 455 D CB -0.220 40.573 40.800 -0.012 0.000 1.016 455 D HN 0.196 nan 8.370 nan 0.000 0.447 456 R N 0.451 120.957 120.500 0.011 0.000 2.362 456 R HA 0.051 4.391 4.340 0.000 0.000 0.204 456 R C 1.325 177.672 176.300 0.078 0.000 1.088 456 R CA -0.127 55.997 56.100 0.041 0.000 1.121 456 R CB -0.228 30.090 30.300 0.030 0.000 0.954 456 R HN 0.161 nan 8.270 nan 0.000 0.478 457 L N 0.611 121.861 121.223 0.045 0.000 2.131 457 L HA -0.031 4.309 4.340 0.000 0.000 0.206 457 L C 1.394 178.297 176.870 0.056 0.000 1.087 457 L CA 1.714 56.574 54.840 0.034 0.000 0.767 457 L CB -0.289 41.755 42.059 -0.025 0.000 0.917 457 L HN 0.089 nan 8.230 nan 0.000 0.441 458 N N -0.686 118.052 118.700 0.063 0.000 2.364 458 N HA -0.204 4.537 4.740 0.000 0.000 0.183 458 N C 1.708 177.314 175.510 0.159 0.000 1.022 458 N CA 1.299 54.401 53.050 0.088 0.000 0.883 458 N CB -0.318 38.218 38.487 0.081 0.000 0.965 458 N HN 0.386 nan 8.380 nan 0.000 0.438 459 F N 1.898 121.860 119.950 0.021 0.000 2.367 459 F HA -0.020 4.507 4.527 0.000 0.000 0.298 459 F C 2.345 178.176 175.800 0.051 0.000 1.094 459 F CA 0.687 58.705 58.000 0.029 0.000 1.409 459 F CB 0.095 39.104 39.000 0.015 0.000 1.064 459 F HN -0.094 nan 8.300 nan 0.000 0.528 460 E N 0.542 120.813 120.200 0.118 0.000 2.072 460 E HA -0.143 4.207 4.350 0.000 0.000 0.191 460 E C 2.116 178.748 176.600 0.054 0.000 0.985 460 E CA 1.504 57.942 56.400 0.063 0.000 0.801 460 E CB -0.492 29.270 29.700 0.104 0.000 0.750 460 E HN 0.468 nan 8.360 nan 0.000 0.452 461 L N -0.372 120.914 121.223 0.106 0.000 2.191 461 L HA -0.040 4.300 4.340 0.000 0.000 0.212 461 L C 2.357 179.333 176.870 0.176 0.000 1.103 461 L CA 0.946 55.917 54.840 0.218 0.000 0.769 461 L CB -0.616 41.568 42.059 0.209 0.000 0.908 461 L HN 0.290 nan 8.230 nan 0.000 0.438 462 G N -0.291 108.517 108.800 0.013 0.000 2.470 462 G HA2 -0.167 3.793 3.960 0.000 0.000 0.220 462 G HA3 -0.167 3.793 3.960 0.000 0.000 0.220 462 G C 1.546 176.377 174.900 -0.116 0.000 1.121 462 G CA 0.687 45.737 45.100 -0.082 0.000 0.766 462 G HN 0.237 nan 8.290 nan 0.000 0.553 463 V N 1.241 121.083 119.914 -0.120 0.000 2.594 463 V HA -0.122 3.998 4.120 0.000 0.000 0.253 463 V C 3.122 179.162 176.094 -0.090 0.000 1.069 463 V CA 1.669 63.903 62.300 -0.110 0.000 1.082 463 V CB -0.620 31.154 31.823 -0.081 0.000 0.680 463 V HN 0.449 nan 8.190 nan 0.000 0.469 464 A N -0.510 122.267 122.820 -0.072 0.000 2.209 464 A HA 0.116 4.436 4.320 0.000 0.000 0.212 464 A C 1.083 178.558 177.584 -0.182 0.000 1.158 464 A CA 0.141 52.063 52.037 -0.192 0.000 0.742 464 A CB -0.586 18.183 19.000 -0.384 0.000 0.790 464 A HN 0.518 nan 8.150 nan 0.000 0.472 465 I N 0.971 121.484 120.570 -0.096 0.000 2.821 465 I HA -0.099 4.071 4.170 0.000 0.000 0.294 465 I C 0.269 176.339 176.117 -0.079 0.000 1.210 465 I CA 0.589 61.845 61.300 -0.074 0.000 1.430 465 I CB -0.041 37.932 38.000 -0.045 0.000 1.356 465 I HN 0.339 nan 8.210 nan 0.000 0.563 466 D N 2.925 123.280 120.400 -0.075 0.000 3.070 466 D HA -0.186 4.454 4.640 0.000 0.000 0.220 466 D C -0.017 176.253 176.300 -0.049 0.000 1.176 466 D CA 1.042 55.010 54.000 -0.053 0.000 0.924 466 D CB -0.502 40.279 40.800 -0.032 0.000 1.124 466 D HN 0.434 nan 8.370 nan 0.000 0.411 467 Q N -0.961 118.785 119.800 -0.091 0.000 2.293 467 Q HA 0.256 4.596 4.340 0.000 0.000 0.251 467 Q C 0.977 176.954 176.000 -0.039 0.000 0.930 467 Q CA -0.289 55.475 55.803 -0.065 0.000 0.893 467 Q CB 0.518 29.184 28.738 -0.120 0.000 1.215 467 Q HN 0.183 nan 8.270 nan 0.000 0.425 468 F N 2.593 122.467 119.950 -0.126 0.000 2.134 468 F HA -0.119 4.408 4.527 0.000 0.000 0.299 468 F C 0.430 176.132 175.800 -0.163 0.000 1.097 468 F CA 0.912 58.834 58.000 -0.129 0.000 1.264 468 F CB 0.366 39.303 39.000 -0.104 0.000 1.001 468 F HN 0.506 nan 8.300 nan 0.000 0.479 469 L N -2.906 118.258 121.223 -0.098 0.000 2.600 469 L HA 0.732 5.072 4.340 0.000 0.000 0.257 469 L C -1.415 175.352 176.870 -0.171 0.000 1.048 469 L CA -1.378 53.329 54.840 -0.222 0.000 0.869 469 L CB 1.573 43.523 42.059 -0.182 0.000 1.482 469 L HN -0.385 nan 8.230 nan 0.000 0.408 470 V N 0.370 120.160 119.914 -0.207 0.000 2.914 470 V HA 0.821 4.941 4.120 0.000 0.000 0.314 470 V C -0.937 175.052 176.094 -0.176 0.000 1.084 470 V CA -0.663 61.503 62.300 -0.222 0.000 0.963 470 V CB 2.452 34.073 31.823 -0.338 0.000 1.025 470 V HN 0.661 nan 8.190 nan 0.000 0.432 471 V N 3.290 123.081 119.914 -0.204 0.000 2.443 471 V HA 0.445 4.565 4.120 0.000 0.000 0.293 471 V C -0.992 175.020 176.094 -0.136 0.000 1.021 471 V CA -0.425 61.804 62.300 -0.118 0.000 0.848 471 V CB 1.511 33.282 31.823 -0.086 0.000 0.998 471 V HN 0.682 nan 8.190 nan 0.000 0.424 472 F N 3.237 123.265 119.950 0.130 0.000 2.462 472 F HA 0.351 4.878 4.527 0.000 0.000 0.354 472 F C 1.075 176.904 175.800 0.047 0.000 1.192 472 F CA -0.217 57.844 58.000 0.102 0.000 1.173 472 F CB 0.287 39.365 39.000 0.129 0.000 1.402 472 F HN 0.423 nan 8.300 nan 0.000 0.595 473 E N 2.708 123.000 120.200 0.152 0.000 2.360 473 E HA -0.055 4.295 4.350 0.000 0.000 0.269 473 E C 0.299 176.951 176.600 0.086 0.000 1.022 473 E CA 0.099 56.552 56.400 0.087 0.000 0.887 473 E CB 0.547 30.274 29.700 0.044 0.000 0.990 473 E HN 0.500 nan 8.360 nan 0.000 0.426 474 D N 2.136 122.575 120.400 0.064 0.000 2.802 474 D HA -0.183 4.457 4.640 0.000 0.000 0.229 474 D C -0.934 175.392 176.300 0.043 0.000 1.203 474 D CA 0.255 54.291 54.000 0.060 0.000 0.712 474 D CB -0.505 40.326 40.800 0.052 0.000 0.973 474 D HN 0.040 nan 8.370 nan 0.000 0.407 475 V N 3.186 123.121 119.914 0.034 0.000 2.439 475 V HA 0.080 4.200 4.120 0.000 0.000 0.271 475 V C 1.110 177.094 176.094 -0.184 0.000 1.040 475 V CA 0.280 62.556 62.300 -0.040 0.000 1.002 475 V CB 1.099 32.909 31.823 -0.021 0.000 1.000 475 V HN 0.110 nan 8.190 nan 0.000 0.477 476 K N 3.218 123.438 120.400 -0.300 0.000 2.118 476 K HA 0.702 5.023 4.320 0.000 0.000 0.254 476 K C 0.590 176.751 176.600 -0.731 0.000 0.961 476 K CA -0.184 55.668 56.287 -0.725 0.000 0.876 476 K CB 2.089 34.360 32.500 -0.381 0.000 1.077 476 K HN 0.775 nan 8.250 nan 0.000 0.440 477 G N 0.343 108.445 108.800 -1.163 0.000 3.356 477 G HA2 0.499 4.459 3.960 0.000 0.000 0.178 477 G HA3 0.499 4.459 3.960 0.000 0.000 0.178 477 G C -0.782 174.009 174.900 -0.181 0.000 1.130 477 G CA -0.131 44.692 45.100 -0.462 0.000 0.800 477 G HN 0.505 nan 8.290 nan 0.000 0.669 478 T N -2.204 112.366 114.554 0.026 0.000 2.792 478 T HA 0.552 4.902 4.350 0.000 0.000 0.303 478 T C 0.786 175.569 174.700 0.137 0.000 1.310 478 T CA 0.746 62.901 62.100 0.093 0.000 1.007 478 T CB 1.418 70.302 68.868 0.027 0.000 1.335 478 T HN 2.029 nan 8.240 nan 0.000 0.504 479 G N 0.532 109.391 108.800 0.099 0.000 2.417 479 G HA2 -0.255 3.705 3.960 0.000 0.000 0.233 479 G HA3 -0.255 3.705 3.960 0.000 0.000 0.233 479 G C 1.208 176.145 174.900 0.062 0.000 1.103 479 G CA 0.574 45.716 45.100 0.070 0.000 0.647 479 G HN 1.356 nan 8.290 nan 0.000 0.512 480 G N 1.206 110.066 108.800 0.100 0.000 2.848 480 G HA2 0.310 4.271 3.960 0.000 0.000 0.208 480 G HA3 0.310 4.271 3.960 0.000 0.000 0.208 480 G C 1.238 176.114 174.900 -0.040 0.000 1.152 480 G CA 1.385 46.473 45.100 -0.021 0.000 0.789 480 G HN 0.907 nan 8.290 nan 0.000 0.531 481 E N 1.083 121.303 120.200 0.033 0.000 2.265 481 E HA -0.178 4.172 4.350 0.000 0.000 0.196 481 E C 2.333 178.930 176.600 -0.005 0.000 0.996 481 E CA 1.389 57.803 56.400 0.024 0.000 0.832 481 E CB -0.361 29.365 29.700 0.044 0.000 0.756 481 E HN 0.468 nan 8.360 nan 0.000 0.491 482 S N 1.356 117.050 115.700 -0.010 0.000 2.368 482 S HA -0.087 4.383 4.470 0.000 0.000 0.224 482 S C 1.777 176.359 174.600 -0.030 0.000 1.029 482 S CA 0.628 58.819 58.200 -0.015 0.000 0.988 482 S CB -0.162 63.031 63.200 -0.011 0.000 0.838 482 S HN 0.121 nan 8.310 nan 0.000 0.462 483 R N 2.014 122.484 120.500 -0.050 0.000 2.404 483 R HA 0.296 4.636 4.340 0.000 0.000 0.236 483 R C -0.138 176.118 176.300 -0.073 0.000 1.044 483 R CA 0.479 56.541 56.100 -0.064 0.000 1.133 483 R CB -1.093 29.155 30.300 -0.087 0.000 1.142 483 R HN 0.470 nan 8.270 nan 0.000 0.512 484 D N 0.644 121.011 120.400 -0.055 0.000 3.026 484 D HA -0.178 4.463 4.640 0.000 0.000 0.248 484 D C -1.297 174.963 176.300 -0.067 0.000 1.100 484 D CA 0.622 54.595 54.000 -0.045 0.000 0.855 484 D CB -0.645 40.132 40.800 -0.038 0.000 1.011 484 D HN 0.229 nan 8.370 nan 0.000 0.423 485 L N 1.845 123.029 121.223 -0.064 0.000 2.441 485 L HA 0.431 4.771 4.340 0.000 0.000 0.270 485 L C -2.117 174.819 176.870 0.109 0.000 0.973 485 L CA -1.746 53.047 54.840 -0.078 0.000 0.842 485 L CB 2.124 43.926 42.059 -0.429 0.000 1.239 485 L HN -0.097 nan 8.230 nan 0.000 0.406 486 P HA 0.035 nan 4.420 nan 0.000 0.267 486 P C -0.514 176.909 177.300 0.204 0.000 1.201 486 P CA 0.247 63.434 63.100 0.145 0.000 0.775 486 P CB 0.637 32.405 31.700 0.113 0.000 0.854 487 S N 0.283 116.045 115.700 0.104 0.000 2.617 487 S HA 0.774 5.244 4.470 0.000 0.000 0.283 487 S C 0.308 174.896 174.600 -0.019 0.000 1.189 487 S CA -0.084 58.147 58.200 0.051 0.000 1.036 487 S CB 1.291 64.513 63.200 0.036 0.000 1.014 487 S HN 0.691 nan 8.310 nan 0.000 0.522 488 G N 0.367 109.114 108.800 -0.088 0.000 2.600 488 G HA2 0.412 4.372 3.960 0.000 0.000 0.293 488 G HA3 0.412 4.372 3.960 0.000 0.000 0.293 488 G C -0.673 174.157 174.900 -0.116 0.000 1.408 488 G CA -0.424 44.618 45.100 -0.098 0.000 0.782 488 G HN 0.443 nan 8.290 nan 0.000 0.482 489 Q N -0.178 119.564 119.800 -0.098 0.000 2.396 489 Q HA 0.128 4.468 4.340 0.000 0.000 0.209 489 Q C 2.435 178.360 176.000 -0.126 0.000 0.906 489 Q CA 0.919 56.662 55.803 -0.100 0.000 0.927 489 Q CB 0.070 28.763 28.738 -0.076 0.000 1.069 489 Q HN 0.767 nan 8.270 nan 0.000 0.523 490 G N 2.525 111.245 108.800 -0.133 0.000 2.679 490 G HA2 -0.300 3.660 3.960 0.000 0.000 0.222 490 G HA3 -0.300 3.660 3.960 0.000 0.000 0.222 490 G C 1.428 176.223 174.900 -0.175 0.000 1.164 490 G CA 1.090 46.102 45.100 -0.147 0.000 0.769 490 G HN 0.280 nan 8.290 nan 0.000 0.610 491 I N 1.331 121.796 120.570 -0.176 0.000 2.142 491 I HA -0.166 4.004 4.170 0.000 0.000 0.240 491 I C 2.461 178.499 176.117 -0.132 0.000 1.078 491 I CA 1.781 62.996 61.300 -0.141 0.000 1.343 491 I CB -1.347 36.574 38.000 -0.132 0.000 1.046 491 I HN 0.245 nan 8.210 nan 0.000 0.405 492 N N 1.633 120.259 118.700 -0.124 0.000 2.104 492 N HA -0.198 4.542 4.740 0.000 0.000 0.190 492 N C 1.497 176.923 175.510 -0.140 0.000 1.024 492 N CA 1.662 54.645 53.050 -0.111 0.000 0.853 492 N CB -0.104 38.328 38.487 -0.091 0.000 1.008 492 N HN 0.260 nan 8.380 nan 0.000 0.424 493 N N 0.325 118.928 118.700 -0.162 0.000 2.120 493 N HA -0.110 4.630 4.740 0.000 0.000 0.188 493 N C 1.732 177.075 175.510 -0.278 0.000 1.024 493 N CA 0.774 53.704 53.050 -0.201 0.000 0.852 493 N CB -0.427 37.944 38.487 -0.194 0.000 1.003 493 N HN 0.343 nan 8.380 nan 0.000 0.424 494 L N 0.786 121.822 121.223 -0.311 0.000 2.083 494 L HA -0.179 4.161 4.340 0.000 0.000 0.209 494 L C 1.892 178.572 176.870 -0.317 0.000 1.083 494 L CA 1.187 55.785 54.840 -0.405 0.000 0.752 494 L CB -0.407 41.422 42.059 -0.382 0.000 0.899 494 L HN 0.072 nan 8.230 nan 0.000 0.433 495 D N -0.097 120.171 120.400 -0.221 0.000 2.309 495 D HA -0.155 4.486 4.640 0.000 0.000 0.212 495 D C 1.419 177.619 176.300 -0.167 0.000 0.968 495 D CA 0.818 54.715 54.000 -0.172 0.000 0.882 495 D CB 0.102 40.832 40.800 -0.116 0.000 0.918 495 D HN 0.209 nan 8.370 nan 0.000 0.503 496 N N -0.340 118.247 118.700 -0.189 0.000 2.214 496 N HA 0.103 4.843 4.740 0.000 0.000 0.214 496 N C 0.210 175.600 175.510 -0.200 0.000 1.132 496 N CA 0.056 53.009 53.050 -0.163 0.000 0.856 496 N CB 0.828 39.230 38.487 -0.142 0.000 1.020 496 N HN 0.281 nan 8.380 nan 0.000 0.509 497 L N 0.416 121.475 121.223 -0.274 0.000 3.062 497 L HA 0.309 4.649 4.340 0.000 0.000 0.255 497 L C 1.981 178.744 176.870 -0.177 0.000 1.274 497 L CA -0.114 54.528 54.840 -0.330 0.000 1.047 497 L CB 0.298 41.995 42.059 -0.603 0.000 1.402 497 L HN -0.039 nan 8.230 nan 0.000 0.550 498 R N 0.774 121.195 120.500 -0.132 0.000 2.113 498 R HA -0.223 4.117 4.340 0.000 0.000 0.244 498 R C 1.311 177.585 176.300 -0.043 0.000 1.142 498 R CA 2.317 58.352 56.100 -0.109 0.000 0.953 498 R CB 0.070 30.317 30.300 -0.088 0.000 0.860 498 R HN 0.311 nan 8.270 nan 0.000 0.438 499 D N -0.797 119.615 120.400 0.021 0.000 2.264 499 D HA -0.144 4.496 4.640 0.000 0.000 0.208 499 D C 1.524 177.808 176.300 -0.026 0.000 0.966 499 D CA 1.072 55.070 54.000 -0.003 0.000 0.864 499 D CB -0.147 40.636 40.800 -0.028 0.000 0.933 499 D HN 0.357 nan 8.370 nan 0.000 0.499 500 Y N 0.655 120.844 120.300 -0.184 0.000 2.176 500 Y HA 0.023 4.573 4.550 0.000 0.000 0.291 500 Y C 2.444 178.266 175.900 -0.129 0.000 1.122 500 Y CA 0.496 58.438 58.100 -0.263 0.000 1.128 500 Y CB -0.625 37.422 38.460 -0.688 0.000 1.005 500 Y HN -0.096 nan 8.280 nan 0.000 0.509 501 L N -0.331 120.856 121.223 -0.061 0.000 1.994 501 L HA -0.240 4.100 4.340 0.000 0.000 0.208 501 L C 1.894 178.809 176.870 0.076 0.000 1.071 501 L CA 1.616 56.376 54.840 -0.134 0.000 0.745 501 L CB -0.637 41.169 42.059 -0.423 0.000 0.892 501 L HN 0.145 nan 8.230 nan 0.000 0.431 502 D N 0.315 120.726 120.400 0.018 0.000 2.182 502 D HA -0.096 4.544 4.640 0.000 0.000 0.201 502 D C 1.635 177.986 176.300 0.085 0.000 0.986 502 D CA 1.347 55.376 54.000 0.047 0.000 0.847 502 D CB -0.349 40.453 40.800 0.002 0.000 0.942 502 D HN 0.442 nan 8.370 nan 0.000 0.467 503 G N -0.228 108.628 108.800 0.092 0.000 2.198 503 G HA2 -0.335 3.625 3.960 0.000 0.000 0.260 503 G HA3 -0.335 3.625 3.960 0.000 0.000 0.260 503 G C 1.206 176.128 174.900 0.038 0.000 1.025 503 G CA 0.825 45.977 45.100 0.086 0.000 0.769 503 G HN 0.338 nan 8.290 nan 0.000 0.507 504 S N -1.783 113.927 115.700 0.017 0.000 2.421 504 S HA 0.332 4.802 4.470 0.000 0.000 0.224 504 S C 1.078 175.672 174.600 -0.010 0.000 1.035 504 S CA 0.976 59.178 58.200 0.003 0.000 0.953 504 S CB 0.567 63.767 63.200 -0.001 0.000 0.810 504 S HN 0.475 nan 8.310 nan 0.000 0.497 505 V N 2.038 121.938 119.914 -0.023 0.000 2.715 505 V HA 0.332 4.452 4.120 0.000 0.000 0.310 505 V C -0.339 175.722 176.094 -0.055 0.000 1.054 505 V CA -1.124 61.154 62.300 -0.038 0.000 0.928 505 V CB 1.993 33.788 31.823 -0.045 0.000 1.007 505 V HN 0.132 nan 8.190 nan 0.000 0.437 506 K N 1.537 121.907 120.400 -0.051 0.000 2.355 506 K HA 0.499 4.819 4.320 0.000 0.000 0.270 506 K C -0.802 175.732 176.600 -0.110 0.000 1.003 506 K CA -0.095 56.157 56.287 -0.059 0.000 0.957 506 K CB 1.052 33.529 32.500 -0.039 0.000 0.939 506 K HN 0.402 nan 8.250 nan 0.000 0.482 507 V N 1.859 121.688 119.914 -0.142 0.000 3.001 507 V HA 0.183 4.303 4.120 0.000 0.000 0.314 507 V C -0.574 175.451 176.094 -0.116 0.000 1.099 507 V CA -1.114 61.038 62.300 -0.247 0.000 0.989 507 V CB 2.129 33.567 31.823 -0.641 0.000 1.040 507 V HN 0.763 nan 8.190 nan 0.000 0.434 508 N N 2.738 121.391 118.700 -0.078 0.000 2.420 508 N HA 0.545 5.285 4.740 0.000 0.000 0.249 508 N C -1.153 174.396 175.510 0.066 0.000 1.033 508 N CA -0.384 52.668 53.050 0.003 0.000 0.944 508 N CB 0.773 39.269 38.487 0.014 0.000 1.113 508 N HN 0.456 nan 8.380 nan 0.000 0.502 509 L N 2.392 123.661 121.223 0.077 0.000 2.317 509 L HA 0.413 4.753 4.340 0.000 0.000 0.281 509 L C 0.120 177.031 176.870 0.070 0.000 1.024 509 L CA -0.775 54.133 54.840 0.114 0.000 0.810 509 L CB 1.233 43.367 42.059 0.124 0.000 1.240 509 L HN 0.557 nan 8.230 nan 0.000 0.427 510 E N 2.938 123.178 120.200 0.067 0.000 2.218 510 E HA 0.552 4.902 4.350 0.000 0.000 0.263 510 E C -1.353 175.235 176.600 -0.020 0.000 0.879 510 E CA -1.029 55.405 56.400 0.056 0.000 0.762 510 E CB 2.681 32.439 29.700 0.097 0.000 1.166 510 E HN 0.402 nan 8.360 nan 0.000 0.415 511 K N 2.486 122.861 120.400 -0.042 0.000 2.426 511 K HA 0.281 4.601 4.320 0.000 0.000 0.251 511 K C -0.823 175.823 176.600 0.077 0.000 0.941 511 K CA -0.791 55.364 56.287 -0.220 0.000 0.808 511 K CB 1.195 33.554 32.500 -0.235 0.000 1.265 511 K HN 0.588 nan 8.250 nan 0.000 0.432 512 K N 2.531 123.087 120.400 0.260 0.000 3.117 512 K HA -0.202 4.118 4.320 0.000 0.000 0.269 512 K C -0.787 176.072 176.600 0.432 0.000 1.098 512 K CA 1.009 57.533 56.287 0.395 0.000 0.785 512 K CB -1.654 30.956 32.500 0.183 0.000 1.242 512 K HN 0.869 nan 8.250 nan 0.000 0.491 513 H N -1.179 118.157 119.070 0.443 0.000 2.672 513 H HA -0.151 4.405 4.556 0.000 0.000 0.325 513 H C -1.209 174.204 175.328 0.140 0.000 1.158 513 H CA 1.573 57.744 56.048 0.204 0.000 1.134 513 H CB -0.908 28.893 29.762 0.065 0.000 1.553 513 H HN 0.370 nan 8.280 nan 0.000 0.419 514 L N 2.181 123.550 121.223 0.244 0.000 2.982 514 L HA 0.220 4.560 4.340 0.000 0.000 0.262 514 L C -1.194 175.741 176.870 0.108 0.000 0.932 514 L CA -0.459 54.482 54.840 0.168 0.000 1.058 514 L CB 0.693 42.843 42.059 0.150 0.000 1.665 514 L HN 0.176 nan 8.230 nan 0.000 0.499 515 N N 4.830 123.578 118.700 0.081 0.000 2.396 515 N HA 0.089 4.829 4.740 0.000 0.000 0.287 515 N C 0.620 176.158 175.510 0.048 0.000 1.316 515 N CA 0.030 53.115 53.050 0.059 0.000 0.972 515 N CB 0.522 39.038 38.487 0.048 0.000 1.341 515 N HN 0.436 nan 8.380 nan 0.000 0.487 516 K N 1.564 121.988 120.400 0.041 0.000 2.167 516 K HA 0.048 4.368 4.320 0.000 0.000 0.203 516 K C 0.600 177.211 176.600 0.018 0.000 1.052 516 K CA 0.788 57.092 56.287 0.028 0.000 0.956 516 K CB 0.277 32.787 32.500 0.016 0.000 0.735 516 K HN 0.493 nan 8.250 nan 0.000 0.451 517 R N -0.615 119.896 120.500 0.019 0.000 2.687 517 R HA 0.144 4.484 4.340 0.000 0.000 0.265 517 R C -1.551 174.756 176.300 0.012 0.000 1.048 517 R CA -0.153 55.954 56.100 0.012 0.000 0.884 517 R CB 1.415 31.717 30.300 0.003 0.000 1.258 517 R HN -0.181 nan 8.270 nan 0.000 0.469 518 T N 3.765 118.321 114.554 0.004 0.000 2.756 518 T HA 0.371 4.721 4.350 0.000 0.000 0.290 518 T C -0.999 173.695 174.700 -0.010 0.000 0.985 518 T CA -0.461 61.635 62.100 -0.005 0.000 0.955 518 T CB 1.122 69.985 68.868 -0.008 0.000 0.930 518 T HN 0.541 nan 8.240 nan 0.000 0.451 519 Q N 2.200 121.993 119.800 -0.012 0.000 2.648 519 Q HA 0.569 4.909 4.340 0.000 0.000 0.300 519 Q C -1.320 174.675 176.000 -0.008 0.000 0.954 519 Q CA -1.229 54.566 55.803 -0.013 0.000 0.757 519 Q CB 0.944 29.672 28.738 -0.017 0.000 1.482 519 Q HN 0.272 nan 8.270 nan 0.000 0.437 520 I N 2.140 122.706 120.570 -0.006 0.000 2.533 520 I HA 0.135 4.305 4.170 0.000 0.000 0.284 520 I C 0.201 176.355 176.117 0.062 0.000 1.109 520 I CA 0.002 61.313 61.300 0.018 0.000 1.412 520 I CB -0.458 37.543 38.000 0.003 0.000 1.396 520 I HN 0.648 nan 8.210 nan 0.000 0.543 521 F N 9.356 129.285 119.950 -0.034 0.000 2.595 521 F HA 0.154 4.681 4.527 0.000 0.000 0.359 521 F C -1.804 174.030 175.800 0.057 0.000 1.147 521 F CA -1.052 56.972 58.000 0.040 0.000 1.341 521 F CB 0.176 39.252 39.000 0.127 0.000 1.104 521 F HN 0.345 nan 8.300 nan 0.000 0.603 522 P HA 0.159 nan 4.420 nan 0.000 0.272 522 P C -2.513 174.726 177.300 -0.102 0.000 1.223 522 P CA -0.819 62.068 63.100 -0.355 0.000 0.784 522 P CB 0.295 31.697 31.700 -0.498 0.000 0.923 523 P HA 0.395 nan 4.420 nan 0.000 0.289 523 P C -0.064 176.812 177.300 -0.708 0.000 1.299 523 P CA 0.129 63.012 63.100 -0.362 0.000 0.766 523 P CB 0.847 32.311 31.700 -0.392 0.000 1.226 524 G N -1.389 106.685 108.800 -1.211 0.000 2.404 524 G HA2 0.369 4.330 3.960 0.000 0.000 0.253 524 G HA3 0.369 4.330 3.960 0.000 0.000 0.253 524 G C -1.776 172.905 174.900 -0.364 0.000 1.253 524 G CA -0.609 44.066 45.100 -0.707 0.000 0.917 524 G HN 0.450 nan 8.290 nan 0.000 0.480 525 I N -0.293 120.272 120.570 -0.009 0.000 2.785 525 I HA 0.666 4.836 4.170 0.000 0.000 0.302 525 I C -0.709 175.584 176.117 0.293 0.000 1.069 525 I CA -1.275 60.056 61.300 0.051 0.000 1.045 525 I CB 2.504 40.254 38.000 -0.417 0.000 1.236 525 I HN 0.289 nan 8.210 nan 0.000 0.429 526 V N 2.297 122.346 119.914 0.225 0.000 2.482 526 V HA 0.374 4.494 4.120 0.000 0.000 0.295 526 V C -0.154 175.967 176.094 0.046 0.000 1.026 526 V CA -0.555 61.906 62.300 0.270 0.000 0.856 526 V CB 1.984 34.039 31.823 0.386 0.000 1.001 526 V HN 0.877 nan 8.190 nan 0.000 0.424 527 T N 3.128 117.710 114.554 0.047 0.000 2.867 527 T HA 0.851 5.201 4.350 0.000 0.000 0.282 527 T C -0.555 174.180 174.700 0.058 0.000 1.000 527 T CA -0.586 61.537 62.100 0.038 0.000 1.042 527 T CB 1.864 70.736 68.868 0.007 0.000 0.973 527 T HN 0.634 nan 8.240 nan 0.000 0.465 528 M N 2.438 122.076 119.600 0.062 0.000 2.470 528 M HA 0.421 4.901 4.480 0.000 0.000 0.285 528 M C -0.925 175.448 176.300 0.121 0.000 1.213 528 M CA -0.747 54.619 55.300 0.110 0.000 0.901 528 M CB 2.141 34.803 32.600 0.104 0.000 1.718 528 M HN 0.574 nan 8.290 nan 0.000 0.469 529 N N 2.588 121.411 118.700 0.204 0.000 2.346 529 N HA 0.135 4.875 4.740 0.000 0.000 0.225 529 N C -0.996 174.480 175.510 -0.057 0.000 1.144 529 N CA 0.344 53.439 53.050 0.076 0.000 0.837 529 N CB 0.142 38.670 38.487 0.069 0.000 1.069 529 N HN 0.734 nan 8.380 nan 0.000 0.487 530 E N -0.822 119.387 120.200 0.015 0.000 2.847 530 E HA -0.180 4.170 4.350 0.000 0.000 0.315 530 E C -0.937 175.594 176.600 -0.115 0.000 0.937 530 E CA 0.226 56.592 56.400 -0.056 0.000 0.998 530 E CB -1.526 28.111 29.700 -0.105 0.000 1.457 530 E HN 0.358 nan 8.360 nan 0.000 0.398 531 Y N 0.087 120.388 120.300 0.002 0.000 2.418 531 Y HA 0.381 4.931 4.550 0.000 0.000 0.327 531 Y C 1.396 177.299 175.900 0.006 0.000 1.309 531 Y CA -0.388 57.714 58.100 0.003 0.000 1.423 531 Y CB 0.806 39.268 38.460 0.003 0.000 1.423 531 Y HN -0.170 nan 8.280 nan 0.000 0.532 532 S N 0.485 116.297 115.700 0.187 0.000 2.537 532 S HA 0.461 4.931 4.470 0.000 0.000 0.275 532 S C -0.882 173.778 174.600 0.100 0.000 1.272 532 S CA -0.735 57.527 58.200 0.104 0.000 1.050 532 S CB 0.656 63.900 63.200 0.074 0.000 0.961 532 S HN 0.312 nan 8.310 nan 0.000 0.496 533 V N 5.302 125.266 119.914 0.082 0.000 2.409 533 V HA 0.334 4.454 4.120 0.000 0.000 0.291 533 V C -2.144 173.990 176.094 0.066 0.000 1.020 533 V CA -1.951 60.400 62.300 0.085 0.000 0.848 533 V CB 1.035 32.929 31.823 0.118 0.000 0.990 533 V HN 0.672 nan 8.190 nan 0.000 0.430 534 P HA 0.051 nan 4.420 nan 0.000 0.269 534 P C 0.728 178.048 177.300 0.033 0.000 1.211 534 P CA -0.234 62.882 63.100 0.026 0.000 0.781 534 P CB 0.551 32.253 31.700 0.003 0.000 0.877 535 K N -0.205 120.208 120.400 0.021 0.000 2.211 535 K HA -0.136 4.184 4.320 0.000 0.000 0.203 535 K C 1.394 178.000 176.600 0.010 0.000 1.050 535 K CA 1.892 58.192 56.287 0.022 0.000 0.945 535 K CB -1.084 31.424 32.500 0.014 0.000 0.732 535 K HN 0.481 nan 8.250 nan 0.000 0.451 536 T N -0.605 113.944 114.554 -0.008 0.000 2.857 536 T HA -0.056 4.295 4.350 0.000 0.000 0.266 536 T C 1.763 176.427 174.700 -0.060 0.000 1.048 536 T CA 0.770 62.850 62.100 -0.033 0.000 1.139 536 T CB -0.218 68.625 68.868 -0.042 0.000 0.874 536 T HN 0.187 nan 8.240 nan 0.000 0.455 537 L N 1.087 122.283 121.223 -0.045 0.000 2.068 537 L HA 0.240 4.580 4.340 0.000 0.000 0.204 537 L C 2.653 179.502 176.870 -0.035 0.000 1.076 537 L CA 1.701 56.491 54.840 -0.083 0.000 0.753 537 L CB -1.228 40.822 42.059 -0.014 0.000 0.910 537 L HN 0.190 nan 8.230 nan 0.000 0.439 538 Q N 0.225 120.097 119.800 0.120 0.000 2.248 538 Q HA -0.171 4.170 4.340 0.000 0.000 0.208 538 Q C 1.949 178.043 176.000 0.157 0.000 0.984 538 Q CA 1.914 57.867 55.803 0.249 0.000 0.875 538 Q CB -0.430 28.403 28.738 0.157 0.000 0.910 538 Q HN 0.628 nan 8.270 nan 0.000 0.433 539 A N -0.513 122.322 122.820 0.025 0.000 2.167 539 A HA -0.050 4.270 4.320 0.000 0.000 0.214 539 A C 1.587 179.127 177.584 -0.073 0.000 1.151 539 A CA 0.646 52.680 52.037 -0.005 0.000 0.735 539 A CB -0.153 18.836 19.000 -0.019 0.000 0.802 539 A HN 0.160 nan 8.150 nan 0.000 0.467 540 R N -0.904 119.449 120.500 -0.244 0.000 2.275 540 R HA 0.147 4.487 4.340 0.000 0.000 0.199 540 R C -0.686 175.386 176.300 -0.380 0.000 0.989 540 R CA 0.068 55.930 56.100 -0.396 0.000 1.016 540 R CB -0.647 29.247 30.300 -0.676 0.000 0.918 540 R HN 0.539 nan 8.270 nan 0.000 0.473 541 F N -0.590 119.421 119.950 0.102 0.000 2.404 541 F HA 0.175 4.702 4.527 0.000 0.000 0.354 541 F C 1.533 177.396 175.800 0.104 0.000 1.122 541 F CA -0.588 57.504 58.000 0.154 0.000 1.080 541 F CB 1.695 40.781 39.000 0.143 0.000 1.131 541 F HN -0.334 nan 8.300 nan 0.000 0.471 542 V N 3.311 123.408 119.914 0.305 0.000 3.041 542 V HA 0.053 4.173 4.120 0.000 0.000 0.260 542 V C 0.379 176.476 176.094 0.006 0.000 1.105 542 V CA 1.402 63.795 62.300 0.154 0.000 1.125 542 V CB -0.547 31.388 31.823 0.186 0.000 0.730 542 V HN 0.753 nan 8.190 nan 0.000 0.479 543 K N 0.232 120.593 120.400 -0.065 0.000 2.562 543 K HA 0.410 4.730 4.320 0.000 0.000 0.267 543 K C -1.223 175.269 176.600 -0.180 0.000 0.938 543 K CA -0.625 55.473 56.287 -0.315 0.000 0.840 543 K CB 1.876 33.799 32.500 -0.961 0.000 1.390 543 K HN 0.212 nan 8.250 nan 0.000 0.428 544 Q N 4.674 124.387 119.800 -0.145 0.000 2.321 544 Q HA 0.471 4.812 4.340 0.000 0.000 0.270 544 Q C -1.487 174.484 176.000 -0.049 0.000 1.032 544 Q CA -0.688 55.084 55.803 -0.052 0.000 0.784 544 Q CB 1.384 30.101 28.738 -0.036 0.000 1.264 544 Q HN 0.587 nan 8.270 nan 0.000 0.448 545 I N 3.585 124.192 120.570 0.062 0.000 2.362 545 I HA 0.306 4.476 4.170 0.000 0.000 0.289 545 I C -0.797 175.344 176.117 0.040 0.000 0.994 545 I CA -0.826 60.457 61.300 -0.028 0.000 1.158 545 I CB 1.702 39.648 38.000 -0.089 0.000 1.315 545 I HN 0.584 nan 8.210 nan 0.000 0.451 546 D N 7.020 127.370 120.400 -0.084 0.000 2.317 546 D HA 0.309 4.949 4.640 0.000 0.000 0.234 546 D C -0.645 175.586 176.300 -0.115 0.000 1.112 546 D CA -0.081 53.917 54.000 -0.004 0.000 0.840 546 D CB 1.429 42.207 40.800 -0.037 0.000 1.078 546 D HN 0.080 nan 8.370 nan 0.000 0.486 547 F N 1.559 121.437 119.950 -0.119 0.000 2.385 547 F HA 0.396 4.923 4.527 0.000 0.000 0.336 547 F C 1.004 176.739 175.800 -0.109 0.000 1.100 547 F CA -0.550 57.370 58.000 -0.133 0.000 1.116 547 F CB 1.159 40.085 39.000 -0.123 0.000 1.166 547 F HN 0.042 nan 8.300 nan 0.000 0.511 548 R N 2.883 123.378 120.500 -0.008 0.000 2.621 548 R HA 0.511 4.852 4.340 0.000 0.000 0.284 548 R C -2.905 173.344 176.300 -0.084 0.000 0.998 548 R CA -1.983 54.090 56.100 -0.046 0.000 0.895 548 R CB 1.868 32.116 30.300 -0.086 0.000 1.195 548 R HN 0.285 nan 8.270 nan 0.000 0.450 549 P HA 0.114 nan 4.420 nan 0.000 0.268 549 P C -1.408 175.771 177.300 -0.202 0.000 1.205 549 P CA -0.044 62.986 63.100 -0.117 0.000 0.771 549 P CB 0.634 32.282 31.700 -0.086 0.000 0.858 550 K N 2.166 122.380 120.400 -0.310 0.000 2.578 550 K HA 0.196 4.516 4.320 0.000 0.000 0.250 550 K C 0.105 176.411 176.600 -0.490 0.000 0.955 550 K CA -0.552 55.425 56.287 -0.517 0.000 0.825 550 K CB 1.922 33.849 32.500 -0.954 0.000 1.151 550 K HN 0.337 nan 8.250 nan 0.000 0.432 551 D N 1.506 121.712 120.400 -0.323 0.000 2.182 551 D HA -0.175 4.465 4.640 0.000 0.000 0.201 551 D C 1.579 177.766 176.300 -0.188 0.000 0.986 551 D CA 1.845 55.690 54.000 -0.258 0.000 0.847 551 D CB 0.167 40.926 40.800 -0.068 0.000 0.942 551 D HN 0.625 nan 8.370 nan 0.000 0.467 552 Y N 0.267 120.559 120.300 -0.013 0.000 2.293 552 Y HA 0.023 4.573 4.550 0.000 0.000 0.291 552 Y C 2.229 178.118 175.900 -0.019 0.000 1.137 552 Y CA 0.316 58.436 58.100 0.033 0.000 1.202 552 Y CB -0.967 37.471 38.460 -0.038 0.000 0.990 552 Y HN -0.125 nan 8.280 nan 0.000 0.537 553 L N 0.619 121.664 121.223 -0.297 0.000 2.093 553 L HA -0.151 4.189 4.340 0.000 0.000 0.208 553 L C 2.774 179.736 176.870 0.154 0.000 1.085 553 L CA 1.850 56.609 54.840 -0.136 0.000 0.755 553 L CB -0.489 41.292 42.059 -0.462 0.000 0.904 553 L HN 0.264 nan 8.230 nan 0.000 0.435 554 K N -0.684 119.686 120.400 -0.049 0.000 2.007 554 K HA -0.172 4.148 4.320 0.000 0.000 0.206 554 K C 2.254 178.826 176.600 -0.047 0.000 1.047 554 K CA 1.097 57.339 56.287 -0.075 0.000 0.937 554 K CB -0.054 32.295 32.500 -0.251 0.000 0.718 554 K HN 0.304 nan 8.250 nan 0.000 0.438 555 H N 0.396 119.495 119.070 0.049 0.000 2.352 555 H HA -0.169 4.387 4.556 0.000 0.000 0.299 555 H C 2.489 177.850 175.328 0.055 0.000 1.097 555 H CA 1.401 57.474 56.048 0.042 0.000 1.311 555 H CB -0.821 28.965 29.762 0.041 0.000 1.377 555 H HN 0.398 nan 8.280 nan 0.000 0.504 556 C N 0.965 120.394 119.300 0.214 0.000 2.413 556 C HA -0.118 4.343 4.460 0.000 0.000 0.276 556 C C 2.938 177.985 174.990 0.095 0.000 1.236 556 C CA 0.609 59.731 59.018 0.174 0.000 1.735 556 C CB -1.404 26.490 27.740 0.257 0.000 2.031 556 C HN 0.426 nan 8.230 nan 0.000 0.474 557 L N 0.539 121.817 121.223 0.091 0.000 2.042 557 L HA -0.160 4.180 4.340 0.000 0.000 0.210 557 L C 2.701 179.521 176.870 -0.083 0.000 1.076 557 L CA 2.039 56.829 54.840 -0.084 0.000 0.749 557 L CB -0.805 41.186 42.059 -0.114 0.000 0.893 557 L HN 0.470 nan 8.230 nan 0.000 0.432 558 E N -0.068 120.126 120.200 -0.011 0.000 2.267 558 E HA -0.213 4.137 4.350 0.000 0.000 0.197 558 E C 1.680 178.281 176.600 0.002 0.000 0.998 558 E CA 0.904 57.305 56.400 0.002 0.000 0.830 558 E CB 0.017 29.748 29.700 0.053 0.000 0.751 558 E HN 0.466 nan 8.360 nan 0.000 0.491 559 R N -0.520 119.984 120.500 0.007 0.000 2.472 559 R HA 0.201 4.541 4.340 0.000 0.000 0.279 559 R C 0.140 176.436 176.300 -0.006 0.000 0.953 559 R CA 0.019 56.130 56.100 0.017 0.000 1.088 559 R CB 1.031 31.357 30.300 0.042 0.000 1.197 559 R HN -0.141 nan 8.270 nan 0.000 0.536 560 S N 0.351 115.984 115.700 -0.112 0.000 2.665 560 S HA 0.110 4.580 4.470 0.000 0.000 0.235 560 S C 0.176 174.457 174.600 -0.532 0.000 1.084 560 S CA -0.427 57.573 58.200 -0.333 0.000 1.151 560 S CB 0.818 63.778 63.200 -0.399 0.000 1.151 560 S HN 0.154 nan 8.310 nan 0.000 0.461 561 E N 1.629 121.690 120.200 -0.231 0.000 2.108 561 E HA -0.259 4.091 4.350 0.000 0.000 0.203 561 E C 1.492 177.969 176.600 -0.204 0.000 1.022 561 E CA 2.116 58.413 56.400 -0.171 0.000 0.823 561 E CB -0.660 29.021 29.700 -0.033 0.000 0.744 561 E HN 0.805 nan 8.360 nan 0.000 0.456 562 F N 0.403 120.310 119.950 -0.070 0.000 2.225 562 F HA -0.189 4.338 4.527 0.000 0.000 0.302 562 F C 1.715 177.425 175.800 -0.151 0.000 1.068 562 F CA 1.015 58.967 58.000 -0.081 0.000 1.327 562 F CB -0.722 38.248 39.000 -0.049 0.000 1.043 562 F HN -0.055 nan 8.300 nan 0.000 0.506 563 L N -0.223 120.545 121.223 -0.758 0.000 2.191 563 L HA -0.136 4.204 4.340 0.000 0.000 0.212 563 L C 2.384 179.009 176.870 -0.409 0.000 1.103 563 L CA 0.919 55.399 54.840 -0.599 0.000 0.769 563 L CB -0.420 41.156 42.059 -0.805 0.000 0.908 563 L HN 0.345 nan 8.230 nan 0.000 0.438 564 L N -1.461 119.565 121.223 -0.329 0.000 2.286 564 L HA -0.014 4.327 4.340 0.000 0.000 0.203 564 L C 2.354 179.143 176.870 -0.134 0.000 1.068 564 L CA 0.389 55.086 54.840 -0.238 0.000 0.811 564 L CB -0.173 41.755 42.059 -0.218 0.000 0.989 564 L HN 0.135 nan 8.230 nan 0.000 0.467 565 E N 0.820 120.968 120.200 -0.087 0.000 2.118 565 E HA -0.230 4.120 4.350 0.000 0.000 0.195 565 E C 1.350 177.949 176.600 -0.002 0.000 0.992 565 E CA 1.135 57.520 56.400 -0.024 0.000 0.804 565 E CB 0.032 29.742 29.700 0.017 0.000 0.741 565 E HN 0.391 nan 8.360 nan 0.000 0.458 566 K N 0.146 120.545 120.400 -0.002 0.000 2.372 566 K HA 0.187 4.508 4.320 0.000 0.000 0.200 566 K C -0.252 176.329 176.600 -0.031 0.000 1.022 566 K CA -0.152 56.151 56.287 0.027 0.000 1.125 566 K CB 0.480 33.029 32.500 0.082 0.000 0.855 566 K HN -0.005 nan 8.250 nan 0.000 0.524 567 R N 0.438 120.883 120.500 -0.092 0.000 3.416 567 R HA -0.206 4.134 4.340 0.000 0.000 0.263 567 R C 0.706 176.891 176.300 -0.192 0.000 1.053 567 R CA 0.230 56.261 56.100 -0.115 0.000 0.705 567 R CB -2.479 27.802 30.300 -0.032 0.000 1.124 567 R HN 0.306 nan 8.270 nan 0.000 0.444 568 I N 0.423 120.769 120.570 -0.374 0.000 2.233 568 I HA -0.239 3.931 4.170 0.000 0.000 0.243 568 I C 2.506 178.396 176.117 -0.378 0.000 1.093 568 I CA 1.717 62.627 61.300 -0.651 0.000 1.380 568 I CB -0.180 37.287 38.000 -0.888 0.000 1.067 568 I HN 0.380 nan 8.210 nan 0.000 0.413 569 I N -0.978 119.388 120.570 -0.340 0.000 2.756 569 I HA -0.224 3.946 4.170 0.000 0.000 0.262 569 I C 1.656 177.715 176.117 -0.097 0.000 1.225 569 I CA 1.313 62.471 61.300 -0.238 0.000 1.472 569 I CB -0.448 37.239 38.000 -0.521 0.000 1.094 569 I HN 0.206 nan 8.210 nan 0.000 0.454 570 Q N 1.291 121.031 119.800 -0.099 0.000 2.360 570 Q HA 0.229 4.570 4.340 0.000 0.000 0.202 570 Q C 0.915 176.936 176.000 0.035 0.000 0.915 570 Q CA 0.063 55.854 55.803 -0.019 0.000 0.943 570 Q CB 0.238 28.957 28.738 -0.032 0.000 1.064 570 Q HN 0.519 nan 8.270 nan 0.000 0.511 571 S N -0.835 114.898 115.700 0.055 0.000 2.562 571 S HA 0.436 4.906 4.470 0.000 0.000 0.275 571 S C 1.326 176.028 174.600 0.170 0.000 1.281 571 S CA -0.260 58.031 58.200 0.152 0.000 1.045 571 S CB 1.206 64.595 63.200 0.314 0.000 0.962 571 S HN 0.392 nan 8.310 nan 0.000 0.503 572 G N 4.103 112.990 108.800 0.144 0.000 2.471 572 G HA2 -0.078 3.883 3.960 0.000 0.000 0.219 572 G HA3 -0.078 3.883 3.960 0.000 0.000 0.219 572 G C 1.205 176.170 174.900 0.109 0.000 1.125 572 G CA 0.404 45.571 45.100 0.112 0.000 0.775 572 G HN 0.700 nan 8.290 nan 0.000 0.548 573 I N 1.745 122.421 120.570 0.177 0.000 2.252 573 I HA -0.059 4.111 4.170 0.000 0.000 0.245 573 I C 3.203 179.484 176.117 0.273 0.000 1.102 573 I CA 0.969 62.363 61.300 0.156 0.000 1.385 573 I CB -1.333 36.730 38.000 0.105 0.000 1.064 573 I HN 0.246 nan 8.210 nan 0.000 0.414 574 A N 1.203 124.277 122.820 0.423 0.000 1.892 574 A HA -0.188 4.132 4.320 0.000 0.000 0.218 574 A C 2.394 180.105 177.584 0.211 0.000 1.188 574 A CA 1.503 53.742 52.037 0.336 0.000 0.631 574 A CB -0.909 18.213 19.000 0.203 0.000 0.822 574 A HN 0.412 nan 8.150 nan 0.000 0.447 575 L N -1.275 120.049 121.223 0.169 0.000 2.141 575 L HA -0.133 4.207 4.340 0.000 0.000 0.209 575 L C 2.530 179.459 176.870 0.098 0.000 1.094 575 L CA 0.864 55.790 54.840 0.144 0.000 0.763 575 L CB -0.483 41.657 42.059 0.134 0.000 0.908 575 L HN 0.441 nan 8.230 nan 0.000 0.437 576 L N -0.085 121.142 121.223 0.007 0.000 2.056 576 L HA -0.157 4.183 4.340 0.000 0.000 0.207 576 L C 2.292 179.150 176.870 -0.020 0.000 1.078 576 L CA 1.603 56.371 54.840 -0.119 0.000 0.749 576 L CB -0.424 41.453 42.059 -0.304 0.000 0.901 576 L HN 0.094 nan 8.230 nan 0.000 0.433 577 L N -1.190 120.041 121.223 0.013 0.000 2.079 577 L HA -0.264 4.076 4.340 0.000 0.000 0.210 577 L C 2.631 179.592 176.870 0.152 0.000 1.081 577 L CA 1.886 56.754 54.840 0.047 0.000 0.752 577 L CB -0.435 41.664 42.059 0.066 0.000 0.896 577 L HN 0.433 nan 8.230 nan 0.000 0.433 578 M N -0.329 119.391 119.600 0.200 0.000 2.117 578 M HA -0.231 4.249 4.480 0.000 0.000 0.262 578 M C 2.193 178.749 176.300 0.426 0.000 1.065 578 M CA 1.806 57.307 55.300 0.335 0.000 1.114 578 M CB -0.012 32.780 32.600 0.320 0.000 1.361 578 M HN 0.192 nan 8.290 nan 0.000 0.408 579 L N 0.129 121.545 121.223 0.323 0.000 2.093 579 L HA -0.210 4.130 4.340 0.000 0.000 0.208 579 L C 2.393 179.552 176.870 0.482 0.000 1.085 579 L CA 0.547 55.616 54.840 0.383 0.000 0.755 579 L CB -0.698 41.570 42.059 0.348 0.000 0.904 579 L HN 0.356 nan 8.230 nan 0.000 0.435 580 I N -0.737 120.043 120.570 0.350 0.000 2.163 580 I HA -0.327 3.843 4.170 0.000 0.000 0.240 580 I C 2.339 178.589 176.117 0.222 0.000 1.081 580 I CA 1.633 63.075 61.300 0.237 0.000 1.353 580 I CB -1.314 36.763 38.000 0.129 0.000 1.054 580 I HN 0.569 nan 8.210 nan 0.000 0.407 581 W N 1.165 122.466 121.300 0.002 0.000 2.358 581 W HA -0.269 4.391 4.660 0.000 0.000 0.303 581 W C 2.399 178.774 176.519 -0.240 0.000 1.208 581 W CA 1.554 58.783 57.345 -0.194 0.000 1.274 581 W CB -0.441 28.762 29.460 -0.429 0.000 1.138 581 W HN 0.127 nan 8.180 nan 0.000 0.515 582 Y N 0.152 120.541 120.300 0.148 0.000 2.389 582 Y HA 0.128 4.678 4.550 0.000 0.000 0.292 582 Y C 1.502 177.419 175.900 0.029 0.000 1.117 582 Y CA 0.833 58.965 58.100 0.054 0.000 1.195 582 Y CB -0.480 38.069 38.460 0.147 0.000 1.076 582 Y HN -0.488 nan 8.280 nan 0.000 0.548 583 R N 2.205 122.861 120.500 0.259 0.000 2.441 583 R HA 0.214 4.554 4.340 0.000 0.000 0.284 583 R C -2.604 173.812 176.300 0.193 0.000 1.070 583 R CA -2.051 54.144 56.100 0.159 0.000 1.047 583 R CB -0.280 30.073 30.300 0.088 0.000 1.016 583 R HN 0.043 nan 8.270 nan 0.000 0.477 584 P HA 0.007 nan 4.420 nan 0.000 0.271 584 P C 0.940 178.380 177.300 0.233 0.000 1.218 584 P CA -0.209 62.952 63.100 0.102 0.000 0.780 584 P CB 0.761 32.483 31.700 0.037 0.000 0.901 585 V N 2.860 122.885 119.914 0.185 0.000 2.278 585 V HA -0.319 3.802 4.120 0.000 0.000 0.251 585 V C 2.646 178.920 176.094 0.299 0.000 1.062 585 V CA 2.918 65.350 62.300 0.219 0.000 1.038 585 V CB -1.931 29.941 31.823 0.081 0.000 0.646 585 V HN 0.700 nan 8.190 nan 0.000 0.447 586 A N -0.788 122.141 122.820 0.181 0.000 2.186 586 A HA -0.226 4.094 4.320 0.000 0.000 0.219 586 A C 2.083 179.765 177.584 0.163 0.000 1.159 586 A CA 1.675 53.802 52.037 0.150 0.000 0.680 586 A CB -0.486 18.568 19.000 0.091 0.000 0.787 586 A HN 0.696 nan 8.150 nan 0.000 0.467 587 E N -1.624 118.678 120.200 0.170 0.000 2.478 587 E HA 0.098 4.448 4.350 0.000 0.000 0.194 587 E C -0.596 176.046 176.600 0.069 0.000 1.045 587 E CA -0.266 56.170 56.400 0.059 0.000 0.868 587 E CB 0.097 29.671 29.700 -0.211 0.000 0.885 587 E HN 0.657 nan 8.360 nan 0.000 0.505 588 F N 0.904 120.947 119.950 0.155 0.000 2.380 588 F HA 0.391 4.918 4.527 0.000 0.000 0.319 588 F C 0.808 176.678 175.800 0.117 0.000 1.113 588 F CA -1.141 56.961 58.000 0.170 0.000 1.056 588 F CB 0.447 39.557 39.000 0.184 0.000 1.289 588 F HN -0.217 nan 8.300 nan 0.000 0.515 589 A N 1.083 124.074 122.820 0.285 0.000 2.498 589 A HA 0.066 4.386 4.320 0.000 0.000 0.239 589 A C 1.368 179.050 177.584 0.163 0.000 1.068 589 A CA -0.215 51.919 52.037 0.162 0.000 0.766 589 A CB 0.132 19.189 19.000 0.094 0.000 1.003 589 A HN 0.960 nan 8.150 nan 0.000 0.497 590 Q N 2.006 121.876 119.800 0.117 0.000 2.096 590 Q HA -0.257 4.083 4.340 0.000 0.000 0.208 590 Q C 2.111 178.162 176.000 0.085 0.000 0.993 590 Q CA 2.729 58.590 55.803 0.097 0.000 0.862 590 Q CB -0.221 28.559 28.738 0.071 0.000 0.915 590 Q HN 1.053 nan 8.270 nan 0.000 0.416 591 S N 0.487 116.232 115.700 0.076 0.000 2.400 591 S HA -0.177 4.293 4.470 0.000 0.000 0.232 591 S C 1.879 176.524 174.600 0.075 0.000 1.025 591 S CA 1.438 59.677 58.200 0.065 0.000 0.993 591 S CB -0.800 62.432 63.200 0.053 0.000 0.808 591 S HN 0.649 nan 8.310 nan 0.000 0.478 592 I N -1.464 119.168 120.570 0.102 0.000 3.603 592 I HA 0.142 4.312 4.170 0.000 0.000 0.297 592 I C 2.293 178.449 176.117 0.064 0.000 1.269 592 I CA -0.022 61.340 61.300 0.104 0.000 1.361 592 I CB -0.540 37.559 38.000 0.165 0.000 1.063 592 I HN 0.142 nan 8.210 nan 0.000 0.448 593 Q N 2.253 122.097 119.800 0.074 0.000 2.096 593 Q HA -0.230 4.110 4.340 0.000 0.000 0.208 593 Q C 2.571 178.573 176.000 0.003 0.000 0.993 593 Q CA 2.852 58.675 55.803 0.034 0.000 0.862 593 Q CB -0.244 28.540 28.738 0.075 0.000 0.915 593 Q HN 0.793 nan 8.270 nan 0.000 0.416 594 S N 0.218 115.931 115.700 0.023 0.000 2.399 594 S HA -0.202 4.268 4.470 0.000 0.000 0.231 594 S C 1.851 176.461 174.600 0.016 0.000 1.022 594 S CA 1.207 59.415 58.200 0.014 0.000 0.983 594 S CB -0.231 62.980 63.200 0.018 0.000 0.803 594 S HN 0.277 nan 8.310 nan 0.000 0.480 595 R N 0.138 120.661 120.500 0.039 0.000 2.119 595 R HA 0.123 4.463 4.340 0.000 0.000 0.222 595 R C 1.923 178.294 176.300 0.119 0.000 1.088 595 R CA 0.961 57.114 56.100 0.088 0.000 0.984 595 R CB -0.160 30.212 30.300 0.121 0.000 0.884 595 R HN 0.376 nan 8.270 nan 0.000 0.447 596 I N 0.327 120.890 120.570 -0.011 0.000 2.202 596 I HA -0.197 3.974 4.170 0.000 0.000 0.242 596 I C 2.297 178.386 176.117 -0.047 0.000 1.091 596 I CA 1.009 62.226 61.300 -0.138 0.000 1.368 596 I CB -0.987 36.686 38.000 -0.546 0.000 1.058 596 I HN 0.003 nan 8.210 nan 0.000 0.410 597 V N 1.106 120.990 119.914 -0.051 0.000 2.324 597 V HA -0.296 3.825 4.120 0.000 0.000 0.250 597 V C 2.475 178.554 176.094 -0.025 0.000 1.060 597 V CA 1.818 64.098 62.300 -0.033 0.000 1.042 597 V CB -0.706 31.101 31.823 -0.027 0.000 0.650 597 V HN 0.450 nan 8.190 nan 0.000 0.450 598 E N -1.512 118.672 120.200 -0.026 0.000 2.110 598 E HA -0.253 4.097 4.350 0.000 0.000 0.193 598 E C 2.039 178.542 176.600 -0.163 0.000 0.988 598 E CA 1.682 58.020 56.400 -0.104 0.000 0.804 598 E CB -0.198 29.419 29.700 -0.139 0.000 0.745 598 E HN 0.745 nan 8.360 nan 0.000 0.458 599 W N 1.284 122.551 121.300 -0.055 0.000 2.418 599 W HA -0.037 4.623 4.660 0.000 0.000 0.292 599 W C 2.248 178.752 176.519 -0.024 0.000 1.213 599 W CA 0.632 57.955 57.345 -0.036 0.000 1.283 599 W CB 0.071 29.506 29.460 -0.042 0.000 1.119 599 W HN -0.065 nan 8.180 nan 0.000 0.542 600 K N 0.373 120.861 120.400 0.146 0.000 2.032 600 K HA -0.228 4.093 4.320 0.000 0.000 0.209 600 K C 1.715 178.331 176.600 0.026 0.000 1.048 600 K CA 1.888 58.214 56.287 0.065 0.000 0.927 600 K CB -0.324 32.167 32.500 -0.015 0.000 0.712 600 K HN 0.217 nan 8.250 nan 0.000 0.441 601 E N 0.100 120.288 120.200 -0.020 0.000 2.077 601 E HA -0.191 4.159 4.350 0.000 0.000 0.193 601 E C 2.198 178.765 176.600 -0.055 0.000 0.989 601 E CA 0.707 57.077 56.400 -0.050 0.000 0.800 601 E CB 0.029 29.683 29.700 -0.077 0.000 0.746 601 E HN 0.153 nan 8.360 nan 0.000 0.452 602 R N 0.728 121.173 120.500 -0.092 0.000 2.092 602 R HA -0.136 4.204 4.340 0.000 0.000 0.231 602 R C 2.214 178.508 176.300 -0.010 0.000 1.119 602 R CA 0.814 56.838 56.100 -0.126 0.000 0.970 602 R CB -0.249 29.865 30.300 -0.310 0.000 0.864 602 R HN 0.137 nan 8.270 nan 0.000 0.440 603 L N 1.535 122.841 121.223 0.138 0.000 1.994 603 L HA -0.163 4.177 4.340 0.000 0.000 0.208 603 L C 1.901 178.966 176.870 0.325 0.000 1.071 603 L CA 1.833 56.869 54.840 0.327 0.000 0.745 603 L CB -0.908 41.441 42.059 0.484 0.000 0.892 603 L HN 0.102 nan 8.230 nan 0.000 0.431 604 D N -0.690 119.824 120.400 0.190 0.000 2.221 604 D HA -0.229 4.411 4.640 0.000 0.000 0.204 604 D C 2.175 178.512 176.300 0.062 0.000 0.982 604 D CA 0.956 55.029 54.000 0.122 0.000 0.857 604 D CB 0.079 40.875 40.800 -0.007 0.000 0.934 604 D HN 0.336 nan 8.370 nan 0.000 0.475 605 K N 0.570 120.966 120.400 -0.008 0.000 2.103 605 K HA -0.096 4.224 4.320 0.000 0.000 0.204 605 K C 1.719 178.227 176.600 -0.153 0.000 1.052 605 K CA 0.841 57.085 56.287 -0.071 0.000 0.945 605 K CB 0.345 32.788 32.500 -0.095 0.000 0.722 605 K HN -0.095 nan 8.250 nan 0.000 0.443 606 E N -0.209 119.823 120.200 -0.281 0.000 2.112 606 E HA -0.032 4.319 4.350 0.000 0.000 0.190 606 E C -0.150 175.937 176.600 -0.854 0.000 0.979 606 E CA 0.806 56.777 56.400 -0.714 0.000 0.814 606 E CB 0.194 29.166 29.700 -1.213 0.000 0.762 606 E HN 0.182 nan 8.360 nan 0.000 0.460 607 F N 0.627 120.641 119.950 0.107 0.000 2.536 607 F HA 0.244 4.771 4.527 0.000 0.000 0.322 607 F C 0.445 176.388 175.800 0.238 0.000 1.144 607 F CA -1.199 56.882 58.000 0.134 0.000 0.924 607 F CB 1.376 40.403 39.000 0.045 0.000 1.181 607 F HN -0.282 nan 8.300 nan 0.000 0.438 608 S N 1.802 117.700 115.700 0.330 0.000 2.600 608 S HA 0.292 4.762 4.470 0.000 0.000 0.265 608 S C 0.970 175.795 174.600 0.375 0.000 1.325 608 S CA -0.682 57.678 58.200 0.268 0.000 1.002 608 S CB 0.924 64.220 63.200 0.159 0.000 0.921 608 S HN 0.573 nan 8.310 nan 0.000 0.554 609 L N 1.603 123.008 121.223 0.303 0.000 2.079 609 L HA -0.075 4.265 4.340 0.000 0.000 0.210 609 L C 2.976 180.022 176.870 0.294 0.000 1.081 609 L CA 2.111 57.164 54.840 0.355 0.000 0.752 609 L CB -1.357 40.820 42.059 0.196 0.000 0.896 609 L HN 0.962 nan 8.230 nan 0.000 0.433 610 S N -0.999 114.815 115.700 0.189 0.000 2.368 610 S HA -0.143 4.327 4.470 0.000 0.000 0.225 610 S C 2.083 176.756 174.600 0.121 0.000 1.030 610 S CA 1.392 59.665 58.200 0.122 0.000 0.999 610 S CB -0.231 63.016 63.200 0.077 0.000 0.844 610 S HN 0.178 nan 8.310 nan 0.000 0.459 611 V N 0.819 120.835 119.914 0.170 0.000 2.343 611 V HA -0.128 3.992 4.120 0.000 0.000 0.247 611 V C 2.144 178.318 176.094 0.134 0.000 1.051 611 V CA 2.147 64.548 62.300 0.169 0.000 1.036 611 V CB -0.950 31.027 31.823 0.257 0.000 0.654 611 V HN 0.711 nan 8.190 nan 0.000 0.451 612 Y N 0.879 121.188 120.300 0.014 0.000 2.184 612 Y HA -0.207 4.343 4.550 0.000 0.000 0.290 612 Y C 2.635 178.504 175.900 -0.052 0.000 1.129 612 Y CA 1.784 59.782 58.100 -0.171 0.000 1.144 612 Y CB -0.404 37.827 38.460 -0.381 0.000 0.995 612 Y HN 0.271 nan 8.280 nan 0.000 0.513 613 Q N -0.092 119.679 119.800 -0.048 0.000 2.152 613 Q HA -0.271 4.069 4.340 0.000 0.000 0.206 613 Q C 2.171 178.121 176.000 -0.084 0.000 0.985 613 Q CA 1.995 57.743 55.803 -0.090 0.000 0.863 613 Q CB -0.196 28.570 28.738 0.046 0.000 0.904 613 Q HN 0.222 nan 8.270 nan 0.000 0.422 614 K N 0.750 121.126 120.400 -0.039 0.000 2.097 614 K HA -0.121 4.200 4.320 0.000 0.000 0.206 614 K C 1.763 178.388 176.600 0.043 0.000 1.049 614 K CA 1.466 57.763 56.287 0.016 0.000 0.933 614 K CB -0.082 32.428 32.500 0.016 0.000 0.717 614 K HN 0.157 nan 8.250 nan 0.000 0.442 615 M N 0.178 119.729 119.600 -0.081 0.000 2.086 615 M HA -0.148 4.333 4.480 0.000 0.000 0.261 615 M C 2.087 178.320 176.300 -0.112 0.000 1.067 615 M CA 1.738 56.984 55.300 -0.091 0.000 1.116 615 M CB -0.256 32.236 32.600 -0.179 0.000 1.348 615 M HN 0.028 nan 8.290 nan 0.000 0.407 616 K N -0.389 119.859 120.400 -0.253 0.000 2.147 616 K HA -0.167 4.153 4.320 0.000 0.000 0.205 616 K C 1.826 178.387 176.600 -0.066 0.000 1.049 616 K CA 1.307 57.486 56.287 -0.180 0.000 0.936 616 K CB -0.249 32.107 32.500 -0.240 0.000 0.722 616 K HN 0.224 nan 8.250 nan 0.000 0.446 617 F N 2.519 122.384 119.950 -0.142 0.000 2.113 617 F HA -0.137 4.390 4.527 0.000 0.000 0.297 617 F C 1.740 177.485 175.800 -0.093 0.000 1.103 617 F CA 1.293 59.228 58.000 -0.109 0.000 1.248 617 F CB -0.185 38.768 39.000 -0.078 0.000 0.999 617 F HN -0.007 nan 8.300 nan 0.000 0.475 618 N N 0.564 119.273 118.700 0.017 0.000 2.223 618 N HA -0.149 4.591 4.740 0.000 0.000 0.185 618 N C 2.042 177.477 175.510 -0.124 0.000 1.016 618 N CA 1.563 54.571 53.050 -0.070 0.000 0.863 618 N CB -0.603 37.925 38.487 0.067 0.000 0.983 618 N HN 0.268 nan 8.380 nan 0.000 0.429 619 V N 1.534 121.394 119.914 -0.090 0.000 2.244 619 V HA -0.167 3.953 4.120 0.000 0.000 0.244 619 V C 2.456 178.454 176.094 -0.159 0.000 1.042 619 V CA 1.778 64.055 62.300 -0.038 0.000 1.006 619 V CB -1.077 30.733 31.823 -0.022 0.000 0.641 619 V HN 0.272 nan 8.190 nan 0.000 0.446 620 A N -0.463 122.127 122.820 -0.383 0.000 1.986 620 A HA -0.240 4.080 4.320 0.000 0.000 0.220 620 A C 2.084 179.264 177.584 -0.674 0.000 1.171 620 A CA 2.105 53.680 52.037 -0.770 0.000 0.640 620 A CB -0.444 18.207 19.000 -0.581 0.000 0.811 620 A HN 0.454 nan 8.150 nan 0.000 0.451 621 M N -1.467 117.819 119.600 -0.524 0.000 2.561 621 M HA 0.145 4.626 4.480 0.000 0.000 0.238 621 M C 1.403 177.602 176.300 -0.168 0.000 1.131 621 M CA 0.703 55.756 55.300 -0.413 0.000 1.046 621 M CB -1.102 31.149 32.600 -0.582 0.000 1.532 621 M HN 0.750 nan 8.290 nan 0.000 0.497 622 G N 2.536 111.304 108.800 -0.054 0.000 2.273 622 G HA2 -0.238 3.723 3.960 0.000 0.000 0.280 622 G HA3 -0.238 3.723 3.960 0.000 0.000 0.280 622 G C 0.688 175.624 174.900 0.061 0.000 1.047 622 G CA 0.713 45.879 45.100 0.109 0.000 0.869 622 G HN 0.675 nan 8.290 nan 0.000 0.502 623 I N -3.587 116.988 120.570 0.010 0.000 4.227 623 I HA 0.590 4.760 4.170 0.000 0.000 0.334 623 I C 0.927 177.072 176.117 0.046 0.000 1.341 623 I CA 0.128 61.440 61.300 0.019 0.000 1.123 623 I CB 0.850 38.848 38.000 -0.003 0.000 1.097 623 I HN 1.187 nan 8.210 nan 0.000 0.399 624 G N 1.482 110.317 108.800 0.059 0.000 2.951 624 G HA2 -0.037 3.924 3.960 0.000 0.000 0.508 624 G HA3 -0.037 3.924 3.960 0.000 0.000 0.508 624 G C -0.059 174.897 174.900 0.093 0.000 1.203 624 G CA -0.319 44.824 45.100 0.072 0.000 1.209 624 G HN -0.073 nan 8.290 nan 0.000 0.552 625 V N 2.213 122.186 119.914 0.099 0.000 2.439 625 V HA -0.194 3.926 4.120 0.000 0.000 0.253 625 V C 2.559 178.737 176.094 0.140 0.000 1.074 625 V CA 2.236 64.606 62.300 0.117 0.000 1.076 625 V CB -0.433 31.469 31.823 0.131 0.000 0.664 625 V HN 0.671 nan 8.190 nan 0.000 0.461 626 L N -0.656 120.678 121.223 0.185 0.000 2.628 626 L HA 0.219 4.560 4.340 0.000 0.000 0.229 626 L C 0.545 177.487 176.870 0.119 0.000 1.137 626 L CA -0.292 54.642 54.840 0.158 0.000 0.909 626 L CB -0.283 41.882 42.059 0.177 0.000 1.137 626 L HN 0.293 nan 8.230 nan 0.000 0.470 627 D N 0.000 120.467 120.400 0.112 0.000 6.856 627 D HA 0.000 4.640 4.640 0.000 0.000 0.175 627 D CA 0.000 54.057 54.000 0.095 0.000 0.868 627 D CB 0.000 40.855 40.800 0.091 0.000 0.688 627 D HN 0.000 nan 8.370 nan 0.000 0.683