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 2ghw_1_A DATA FIRST_RESID 319 DATA SEQUENCE ITNLcPFGEV FNATKFPSVY AWERKKISNc VADYSVLYNS TFFSTFKcYG DATA SEQUENCE VSATKLNDLC FSNVYADSFV VKGDDVRQIA PGQTGVIADY NYKLPDDFMG DATA SEQUENCE cVLAWNTRNI DATSTGNYNY KYRYLRHGKL RPFERDISNV PFSPDGKPcT DATA SEQUENCE PPALNcYWPL NDYGFYTTTG IGYQPYRVVV LSFELLNAPA T 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 319 I HA 0.000 nan 4.170 nan 0.000 0.288 319 I C 0.000 176.115 176.117 -0.003 0.000 1.063 319 I CA 0.000 61.294 61.300 -0.009 0.000 1.566 319 I CB 0.000 37.998 38.000 -0.004 0.000 1.214 320 T N 1.941 116.501 114.554 0.009 0.000 2.987 320 T HA 0.152 4.506 4.350 0.007 0.000 0.288 320 T C 0.552 175.262 174.700 0.017 0.000 0.981 320 T CA 0.270 62.394 62.100 0.041 0.000 1.031 320 T CB -0.275 68.653 68.868 0.101 0.000 0.976 320 T HN 0.457 nan 8.240 nan 0.000 0.612 321 N N 2.186 120.885 118.700 -0.000 0.000 2.663 321 N HA -0.146 4.599 4.740 0.007 0.000 0.263 321 N C -0.711 174.720 175.510 -0.132 0.000 1.109 321 N CA -0.013 53.020 53.050 -0.029 0.000 0.701 321 N CB -1.195 37.322 38.487 0.050 0.000 0.879 321 N HN 0.349 nan 8.380 nan 0.000 0.550 322 L N 0.739 121.896 121.223 -0.110 0.000 2.461 322 L HA 0.189 4.534 4.340 0.007 0.000 0.272 322 L C 0.730 177.495 176.870 -0.175 0.000 1.197 322 L CA -0.182 54.578 54.840 -0.134 0.000 0.836 322 L CB 0.414 42.439 42.059 -0.058 0.000 1.105 322 L HN 0.472 nan 8.230 nan 0.000 0.477 323 c N 4.995 123.435 118.600 -0.266 0.000 2.651 323 c HA 0.132 4.706 4.570 0.007 0.000 0.410 323 c C -1.627 172.185 174.090 -0.463 0.000 1.372 323 c CA -0.932 55.128 56.329 -0.448 0.000 1.707 323 c CB -0.588 41.464 42.510 -0.763 0.000 2.501 323 c HN 0.517 nan 8.230 nan 0.000 0.598 324 P HA 0.062 nan 4.420 nan 0.000 0.263 324 P C 0.299 177.548 177.300 -0.085 0.000 1.601 324 P CA 0.464 63.487 63.100 -0.128 0.000 1.161 324 P CB -0.178 31.479 31.700 -0.072 0.000 1.730 325 F N 1.197 121.226 119.950 0.131 0.000 2.325 325 F HA -0.000 4.531 4.527 0.007 0.000 0.299 325 F C 2.596 178.557 175.800 0.268 0.000 1.090 325 F CA 0.788 58.928 58.000 0.233 0.000 1.392 325 F CB -0.382 38.887 39.000 0.447 0.000 1.053 325 F HN 0.241 nan 8.300 nan 0.000 0.521 326 G N 0.492 109.499 108.800 0.345 0.000 2.448 326 G HA2 -0.268 3.697 3.960 0.007 0.000 0.219 326 G HA3 -0.268 3.697 3.960 0.007 0.000 0.219 326 G C 1.456 176.462 174.900 0.178 0.000 1.127 326 G CA 0.959 46.197 45.100 0.230 0.000 0.766 326 G HN 0.537 nan 8.290 nan 0.000 0.552 327 E N 0.096 120.375 120.200 0.131 0.000 2.274 327 E HA -0.016 4.338 4.350 0.007 0.000 0.194 327 E C 2.104 178.759 176.600 0.091 0.000 0.996 327 E CA 0.822 57.276 56.400 0.091 0.000 0.840 327 E CB -0.176 29.551 29.700 0.045 0.000 0.772 327 E HN 0.315 nan 8.360 nan 0.000 0.491 328 V N 0.249 120.207 119.914 0.072 0.000 2.341 328 V HA -0.109 4.016 4.120 0.007 0.000 0.240 328 V C 1.869 178.033 176.094 0.117 0.000 1.035 328 V CA 1.236 63.514 62.300 -0.036 0.000 1.033 328 V CB -0.514 31.151 31.823 -0.262 0.000 0.678 328 V HN 0.167 nan 8.190 nan 0.000 0.464 329 F N 0.866 121.005 119.950 0.315 0.000 2.259 329 F HA 0.000 4.531 4.527 0.007 0.000 0.298 329 F C 1.798 177.794 175.800 0.326 0.000 1.088 329 F CA 0.915 59.117 58.000 0.336 0.000 1.358 329 F CB -0.389 38.604 39.000 -0.011 0.000 1.040 329 F HN 0.225 nan 8.300 nan 0.000 0.505 330 N N 0.461 119.380 118.700 0.366 0.000 2.295 330 N HA 0.215 4.959 4.740 0.007 0.000 0.221 330 N C 0.128 175.815 175.510 0.294 0.000 1.129 330 N CA 0.148 53.360 53.050 0.270 0.000 0.836 330 N CB -0.075 38.493 38.487 0.134 0.000 1.040 330 N HN 0.002 nan 8.380 nan 0.000 0.494 331 A N 0.232 123.295 122.820 0.406 0.000 2.524 331 A HA 0.130 4.454 4.320 0.007 0.000 0.250 331 A C 1.473 179.280 177.584 0.372 0.000 1.078 331 A CA 0.088 52.337 52.037 0.354 0.000 0.761 331 A CB 0.169 19.374 19.000 0.343 0.000 1.012 331 A HN 0.212 nan 8.150 nan 0.000 0.500 332 T N 2.140 116.839 114.554 0.243 0.000 2.665 332 T HA -0.098 4.257 4.350 0.007 0.000 0.268 332 T C 0.879 175.724 174.700 0.242 0.000 1.035 332 T CA 1.658 63.878 62.100 0.201 0.000 1.151 332 T CB -0.118 68.832 68.868 0.136 0.000 0.862 332 T HN 0.641 nan 8.240 nan 0.000 0.438 333 K N 0.438 121.003 120.400 0.275 0.000 2.345 333 K HA 0.487 4.811 4.320 0.007 0.000 0.255 333 K C -1.514 175.357 176.600 0.452 0.000 0.934 333 K CA -0.575 55.894 56.287 0.303 0.000 0.801 333 K CB 1.569 34.174 32.500 0.175 0.000 1.137 333 K HN 0.008 nan 8.250 nan 0.000 0.424 334 F N 3.345 123.427 119.950 0.220 0.000 2.458 334 F HA 0.424 4.955 4.527 0.007 0.000 0.330 334 F C -1.725 174.278 175.800 0.339 0.000 1.082 334 F CA -2.242 55.900 58.000 0.238 0.000 0.995 334 F CB 1.114 40.217 39.000 0.172 0.000 1.170 334 F HN 0.391 nan 8.300 nan 0.000 0.478 335 P HA 0.261 nan 4.420 nan 0.000 0.279 335 P C -0.955 176.644 177.300 0.498 0.000 1.276 335 P CA -0.498 62.791 63.100 0.315 0.000 0.801 335 P CB 0.901 32.688 31.700 0.145 0.000 1.127 336 S N -0.235 115.715 115.700 0.416 0.000 2.576 336 S HA 0.022 4.496 4.470 0.007 0.000 0.276 336 S C 1.497 176.330 174.600 0.389 0.000 1.339 336 S CA -0.602 57.910 58.200 0.519 0.000 1.039 336 S CB 0.770 64.264 63.200 0.490 0.000 0.902 336 S HN 0.399 nan 8.310 nan 0.000 0.516 337 V N 3.579 123.773 119.914 0.466 0.000 2.594 337 V HA -0.188 3.937 4.120 0.007 0.000 0.253 337 V C 1.698 177.965 176.094 0.289 0.000 1.069 337 V CA 2.044 64.506 62.300 0.270 0.000 1.082 337 V CB -0.855 31.069 31.823 0.168 0.000 0.680 337 V HN 0.973 nan 8.190 nan 0.000 0.469 338 Y N 0.520 120.974 120.300 0.257 0.000 2.314 338 Y HA 0.321 4.875 4.550 0.007 0.000 0.293 338 Y C 1.524 177.532 175.900 0.181 0.000 1.129 338 Y CA 1.113 59.346 58.100 0.223 0.000 1.201 338 Y CB -0.595 37.956 38.460 0.152 0.000 0.999 338 Y HN 0.180 nan 8.280 nan 0.000 0.541 339 A N 2.156 124.555 122.820 -0.702 0.000 3.106 339 A HA 0.236 4.560 4.320 0.007 0.000 0.306 339 A C -0.177 177.249 177.584 -0.265 0.000 1.192 339 A CA -0.752 50.890 52.037 -0.658 0.000 0.994 339 A CB -1.291 17.142 19.000 -0.945 0.000 1.107 339 A HN 0.528 nan 8.150 nan 0.000 0.585 340 W N 0.486 121.755 121.300 -0.052 0.000 2.193 340 W HA 0.424 5.088 4.660 0.007 0.000 0.338 340 W C -0.756 175.811 176.519 0.080 0.000 1.310 340 W CA -0.054 57.344 57.345 0.088 0.000 1.243 340 W CB 0.088 29.639 29.460 0.152 0.000 1.165 340 W HN 0.384 nan 8.180 nan 0.000 0.566 341 E N 1.802 122.172 120.200 0.283 0.000 2.207 341 E HA 0.405 4.759 4.350 0.007 0.000 0.270 341 E C -0.855 175.893 176.600 0.247 0.000 0.927 341 E CA -1.138 55.312 56.400 0.084 0.000 0.799 341 E CB 2.501 32.197 29.700 -0.007 0.000 1.172 341 E HN 0.356 nan 8.360 nan 0.000 0.404 342 R N 2.263 122.856 120.500 0.155 0.000 2.437 342 R HA 0.306 4.651 4.340 0.007 0.000 0.310 342 R C -1.055 175.302 176.300 0.095 0.000 0.955 342 R CA -0.613 55.609 56.100 0.204 0.000 0.851 342 R CB 1.031 31.491 30.300 0.266 0.000 1.161 342 R HN 0.311 nan 8.270 nan 0.000 0.446 343 K N 3.588 124.031 120.400 0.071 0.000 2.221 343 K HA 0.237 4.561 4.320 0.007 0.000 0.258 343 K C -1.156 175.476 176.600 0.052 0.000 0.944 343 K CA -0.703 55.606 56.287 0.037 0.000 0.823 343 K CB 1.458 33.950 32.500 -0.013 0.000 1.113 343 K HN 0.451 nan 8.250 nan 0.000 0.431 344 K N 4.949 125.373 120.400 0.042 0.000 2.211 344 K HA 0.256 4.580 4.320 0.007 0.000 0.275 344 K C -0.952 175.579 176.600 -0.114 0.000 1.024 344 K CA -0.654 55.594 56.287 -0.064 0.000 0.887 344 K CB 0.605 33.090 32.500 -0.025 0.000 1.084 344 K HN 0.438 nan 8.250 nan 0.000 0.463 345 I N 3.031 123.496 120.570 -0.176 0.000 2.312 345 I HA 0.137 4.311 4.170 0.007 0.000 0.290 345 I C -0.150 175.866 176.117 -0.169 0.000 1.008 345 I CA -0.020 61.186 61.300 -0.156 0.000 1.226 345 I CB 1.696 39.583 38.000 -0.188 0.000 1.371 345 I HN 0.415 nan 8.210 nan 0.000 0.468 346 S N 4.766 120.400 115.700 -0.111 0.000 2.578 346 S HA 0.380 4.855 4.470 0.007 0.000 0.283 346 S C 0.117 174.705 174.600 -0.019 0.000 1.195 346 S CA -0.760 57.395 58.200 -0.074 0.000 1.050 346 S CB 0.531 63.705 63.200 -0.042 0.000 1.012 346 S HN 0.772 nan 8.310 nan 0.000 0.511 347 N N 0.127 118.852 118.700 0.042 0.000 2.671 347 N HA -0.171 4.573 4.740 0.007 0.000 0.261 347 N C -0.548 175.080 175.510 0.197 0.000 1.053 347 N CA 0.459 53.613 53.050 0.174 0.000 0.732 347 N CB -1.493 37.078 38.487 0.139 0.000 0.887 347 N HN 0.747 nan 8.380 nan 0.000 0.546 348 c N -2.717 115.893 118.600 0.017 0.000 3.239 348 c HA 0.718 5.293 4.570 0.007 0.000 0.317 348 c C 0.413 174.167 174.090 -0.560 0.000 1.310 348 c CA -1.263 54.889 56.329 -0.295 0.000 1.371 348 c CB 0.897 43.280 42.510 -0.211 0.000 1.714 348 c HN 0.285 nan 8.230 nan 0.000 0.473 349 V N 0.535 119.997 119.914 -0.754 0.000 2.405 349 V HA 0.647 4.772 4.120 0.007 0.000 0.264 349 V C 0.730 176.719 176.094 -0.175 0.000 1.048 349 V CA 0.441 62.417 62.300 -0.539 0.000 0.966 349 V CB -0.151 31.363 31.823 -0.515 0.000 1.015 349 V HN 1.819 nan 8.190 nan 0.000 0.477 350 A N 3.631 126.455 122.820 0.007 0.000 2.522 350 A HA 0.316 4.640 4.320 0.007 0.000 0.256 350 A C 0.362 178.133 177.584 0.310 0.000 1.086 350 A CA 0.226 52.446 52.037 0.305 0.000 0.763 350 A CB -0.233 19.058 19.000 0.485 0.000 1.024 350 A HN 1.027 nan 8.150 nan 0.000 0.502 351 D N 1.781 122.452 120.400 0.452 0.000 2.963 351 D HA 0.276 4.920 4.640 0.007 0.000 0.361 351 D C 0.624 177.150 176.300 0.376 0.000 1.317 351 D CA -0.257 53.904 54.000 0.267 0.000 0.832 351 D CB -0.154 40.737 40.800 0.152 0.000 1.135 351 D HN 0.587 nan 8.370 nan 0.000 0.476 352 Y N -1.187 119.291 120.300 0.296 0.000 2.509 352 Y HA 0.036 4.590 4.550 0.007 0.000 0.293 352 Y C 1.876 177.848 175.900 0.120 0.000 1.133 352 Y CA 0.276 58.460 58.100 0.140 0.000 1.283 352 Y CB -0.877 37.683 38.460 0.166 0.000 1.001 352 Y HN -0.027 nan 8.280 nan 0.000 0.555 353 S N 0.431 115.964 115.700 -0.277 0.000 2.402 353 S HA -0.194 4.280 4.470 0.007 0.000 0.233 353 S C 1.951 176.507 174.600 -0.072 0.000 1.030 353 S CA 1.536 59.588 58.200 -0.247 0.000 1.003 353 S CB -0.877 62.149 63.200 -0.290 0.000 0.813 353 S HN 0.425 nan 8.310 nan 0.000 0.477 354 V N 1.641 121.552 119.914 -0.004 0.000 2.667 354 V HA -0.024 4.101 4.120 0.007 0.000 0.252 354 V C 2.106 178.216 176.094 0.026 0.000 1.065 354 V CA 0.986 63.296 62.300 0.017 0.000 1.083 354 V CB -0.601 31.250 31.823 0.048 0.000 0.692 354 V HN 0.408 nan 8.190 nan 0.000 0.468 355 L N -1.273 119.991 121.223 0.067 0.000 2.131 355 L HA -0.081 4.263 4.340 0.007 0.000 0.206 355 L C 2.323 179.256 176.870 0.105 0.000 1.087 355 L CA 1.894 56.814 54.840 0.132 0.000 0.767 355 L CB -1.260 40.861 42.059 0.103 0.000 0.917 355 L HN 0.401 nan 8.230 nan 0.000 0.441 356 Y N 1.552 121.633 120.300 -0.365 0.000 2.165 356 Y HA -0.262 4.292 4.550 0.007 0.000 0.286 356 Y C 2.506 178.209 175.900 -0.328 0.000 1.155 356 Y CA 1.850 59.473 58.100 -0.795 0.000 1.164 356 Y CB -0.180 37.766 38.460 -0.857 0.000 0.978 356 Y HN 0.290 nan 8.280 nan 0.000 0.513 357 N N -0.105 118.552 118.700 -0.071 0.000 2.258 357 N HA -0.136 4.608 4.740 0.007 0.000 0.187 357 N C 0.258 175.711 175.510 -0.096 0.000 1.012 357 N CA 0.852 53.859 53.050 -0.072 0.000 0.870 357 N CB -0.180 38.289 38.487 -0.030 0.000 0.977 357 N HN 0.170 nan 8.380 nan 0.000 0.434 358 S N -0.273 115.390 115.700 -0.062 0.000 2.576 358 S HA -0.006 4.468 4.470 0.007 0.000 0.276 358 S C 1.272 175.845 174.600 -0.045 0.000 1.339 358 S CA -0.238 57.937 58.200 -0.042 0.000 1.039 358 S CB 1.766 64.949 63.200 -0.028 0.000 0.902 358 S HN 0.139 nan 8.310 nan 0.000 0.516 359 T N 1.504 116.027 114.554 -0.051 0.000 3.035 359 T HA -0.061 4.294 4.350 0.007 0.000 0.268 359 T C 1.317 175.978 174.700 -0.064 0.000 1.109 359 T CA 0.738 62.804 62.100 -0.056 0.000 1.119 359 T CB -0.569 68.265 68.868 -0.057 0.000 0.900 359 T HN 0.570 nan 8.240 nan 0.000 0.503 360 F N 0.800 120.569 119.950 -0.301 0.000 2.192 360 F HA 0.136 4.667 4.527 0.007 0.000 0.301 360 F C 0.045 175.494 175.800 -0.584 0.000 1.079 360 F CA 0.874 58.541 58.000 -0.555 0.000 1.303 360 F CB -0.038 38.415 39.000 -0.913 0.000 1.024 360 F HN 0.127 nan 8.300 nan 0.000 0.494 361 F N -0.373 119.598 119.950 0.035 0.000 2.436 361 F HA 0.216 4.747 4.527 0.008 0.000 0.340 361 F C 1.374 177.230 175.800 0.093 0.000 1.113 361 F CA -0.169 57.894 58.000 0.106 0.000 1.022 361 F CB 1.439 40.605 39.000 0.278 0.000 1.128 361 F HN -0.176 nan 8.300 nan 0.000 0.466 362 S N 0.160 116.054 115.700 0.323 0.000 2.421 362 S HA 0.074 4.548 4.470 0.007 0.000 0.224 362 S C 0.654 175.381 174.600 0.213 0.000 1.035 362 S CA 0.296 58.629 58.200 0.222 0.000 0.953 362 S CB -0.084 63.262 63.200 0.243 0.000 0.810 362 S HN 0.513 nan 8.310 nan 0.000 0.497 363 T N 1.745 116.460 114.554 0.267 0.000 2.823 363 T HA 0.639 4.993 4.350 0.007 0.000 0.279 363 T C -1.633 173.220 174.700 0.254 0.000 0.998 363 T CA -0.368 61.856 62.100 0.207 0.000 0.994 363 T CB 1.011 69.957 68.868 0.131 0.000 0.960 363 T HN 0.328 nan 8.240 nan 0.000 0.448 364 F N 3.205 123.206 119.950 0.085 0.000 3.228 364 F HA 0.344 4.875 4.527 0.007 0.000 0.385 364 F C -0.655 175.203 175.800 0.097 0.000 1.247 364 F CA -0.779 57.261 58.000 0.067 0.000 1.211 364 F CB 0.745 39.776 39.000 0.052 0.000 1.719 364 F HN 0.297 nan 8.300 nan 0.000 0.630 365 K N 4.832 125.338 120.400 0.176 0.000 2.413 365 K HA 0.589 4.913 4.320 0.007 0.000 0.257 365 K C -1.246 175.302 176.600 -0.086 0.000 0.946 365 K CA -0.688 55.616 56.287 0.028 0.000 0.823 365 K CB 1.943 34.402 32.500 -0.069 0.000 1.109 365 K HN 0.333 nan 8.250 nan 0.000 0.427 366 c N 2.346 120.884 118.600 -0.104 0.000 2.391 366 c HA 0.549 5.123 4.570 0.007 0.000 0.339 366 c C -0.499 173.387 174.090 -0.340 0.000 1.205 366 c CA -0.803 55.485 56.329 -0.068 0.000 1.937 366 c CB -0.345 42.248 42.510 0.140 0.000 2.341 366 c HN 0.702 nan 8.230 nan 0.000 0.516 367 Y N 0.517 120.822 120.300 0.007 0.000 2.524 367 Y HA 0.631 5.185 4.550 0.007 0.000 0.344 367 Y C 0.996 176.857 175.900 -0.065 0.000 1.012 367 Y CA 0.919 59.012 58.100 -0.011 0.000 1.068 367 Y CB 1.324 39.787 38.460 0.006 0.000 1.249 367 Y HN 1.067 nan 8.280 nan 0.000 0.468 368 G N 0.723 109.598 108.800 0.125 0.000 2.611 368 G HA2 -0.372 3.592 3.960 0.007 0.000 0.301 368 G HA3 -0.372 3.592 3.960 0.007 0.000 0.301 368 G C 0.990 175.905 174.900 0.026 0.000 1.233 368 G CA 0.573 45.709 45.100 0.061 0.000 0.993 368 G HN 0.941 nan 8.290 nan 0.000 0.553 369 V N 0.762 120.684 119.914 0.013 0.000 2.809 369 V HA 0.025 4.149 4.120 0.007 0.000 0.256 369 V C 2.793 178.886 176.094 -0.002 0.000 1.080 369 V CA 3.019 65.322 62.300 0.006 0.000 1.102 369 V CB -0.310 31.519 31.823 0.010 0.000 0.705 369 V HN 0.731 nan 8.190 nan 0.000 0.475 370 S N 0.295 115.992 115.700 -0.005 0.000 2.453 370 S HA 0.023 4.497 4.470 0.007 0.000 0.231 370 S C 2.005 176.668 174.600 0.104 0.000 1.005 370 S CA 1.128 59.340 58.200 0.021 0.000 0.949 370 S CB -0.183 63.000 63.200 -0.029 0.000 0.774 370 S HN 0.790 nan 8.310 nan 0.000 0.510 371 A N 1.315 124.156 122.820 0.035 0.000 2.072 371 A HA -0.005 4.319 4.320 0.007 0.000 0.216 371 A C 2.297 179.861 177.584 -0.034 0.000 1.156 371 A CA 1.545 53.581 52.037 -0.002 0.000 0.701 371 A CB -0.740 18.241 19.000 -0.031 0.000 0.816 371 A HN 0.593 nan 8.150 nan 0.000 0.458 372 T N -2.637 111.903 114.554 -0.023 0.000 2.939 372 T HA 0.073 4.428 4.350 0.007 0.000 0.254 372 T C 1.345 176.010 174.700 -0.059 0.000 1.041 372 T CA 0.905 62.981 62.100 -0.040 0.000 1.142 372 T CB -0.252 68.602 68.868 -0.024 0.000 0.874 372 T HN 0.312 nan 8.240 nan 0.000 0.452 373 K N 1.196 121.570 120.400 -0.042 0.000 2.745 373 K HA 0.275 4.599 4.320 0.007 0.000 0.223 373 K C 1.139 177.651 176.600 -0.147 0.000 1.057 373 K CA -0.301 55.944 56.287 -0.070 0.000 1.217 373 K CB 0.122 32.598 32.500 -0.040 0.000 0.993 373 K HN 0.156 nan 8.250 nan 0.000 0.478 374 L N 0.948 122.057 121.223 -0.190 0.000 2.056 374 L HA -0.121 4.223 4.340 0.007 0.000 0.207 374 L C 0.680 177.199 176.870 -0.585 0.000 1.078 374 L CA 2.032 56.639 54.840 -0.389 0.000 0.749 374 L CB -0.350 41.525 42.059 -0.307 0.000 0.901 374 L HN 0.203 nan 8.230 nan 0.000 0.433 375 N N -0.855 117.621 118.700 -0.374 0.000 2.270 375 N HA 0.026 4.770 4.740 0.007 0.000 0.198 375 N C -0.474 174.896 175.510 -0.232 0.000 1.117 375 N CA -0.206 52.662 53.050 -0.304 0.000 0.845 375 N CB 0.235 38.587 38.487 -0.225 0.000 0.980 375 N HN 0.344 nan 8.380 nan 0.000 0.486 376 D N 0.569 120.828 120.400 -0.234 0.000 2.348 376 D HA 0.247 4.891 4.640 0.007 0.000 0.249 376 D C -0.470 175.745 176.300 -0.142 0.000 1.110 376 D CA -0.162 53.748 54.000 -0.151 0.000 0.967 376 D CB 1.537 42.273 40.800 -0.107 0.000 1.139 376 D HN -0.037 nan 8.370 nan 0.000 0.466 377 L N 1.046 122.221 121.223 -0.079 0.000 2.372 377 L HA 0.454 4.798 4.340 0.007 0.000 0.274 377 L C -1.509 175.346 176.870 -0.024 0.000 0.988 377 L CA -0.275 54.533 54.840 -0.054 0.000 0.833 377 L CB 1.135 43.165 42.059 -0.048 0.000 1.236 377 L HN 0.406 nan 8.230 nan 0.000 0.410 378 C N 3.650 122.937 119.300 -0.020 0.000 3.170 378 C HA 0.489 4.953 4.460 0.007 0.000 0.319 378 C C -0.819 174.182 174.990 0.019 0.000 1.260 378 C CA -0.826 58.210 59.018 0.031 0.000 1.374 378 C CB 1.825 29.589 27.740 0.040 0.000 1.739 378 C HN 0.699 nan 8.230 nan 0.000 0.479 379 F N 3.801 123.772 119.950 0.036 0.000 2.421 379 F HA 0.534 5.065 4.527 0.007 0.000 0.358 379 F C 0.912 176.742 175.800 0.050 0.000 1.115 379 F CA 0.961 58.983 58.000 0.037 0.000 1.160 379 F CB 1.044 40.057 39.000 0.021 0.000 1.123 379 F HN 0.762 nan 8.300 nan 0.000 0.508 380 S N 2.944 118.768 115.700 0.206 0.000 2.656 380 S HA 0.535 5.010 4.470 0.007 0.000 0.273 380 S C -1.417 173.241 174.600 0.097 0.000 1.168 380 S CA -1.330 56.974 58.200 0.173 0.000 0.817 380 S CB 1.579 64.906 63.200 0.213 0.000 1.146 380 S HN 0.359 nan 8.310 nan 0.000 0.475 381 N N 0.273 118.989 118.700 0.026 0.000 2.456 381 N HA 0.588 5.332 4.740 0.007 0.000 0.288 381 N C -1.183 174.184 175.510 -0.239 0.000 1.059 381 N CA -0.415 52.548 53.050 -0.145 0.000 0.946 381 N CB 1.596 39.935 38.487 -0.246 0.000 1.150 381 N HN 0.550 nan 8.380 nan 0.000 0.479 382 V N 3.048 122.773 119.914 -0.315 0.000 2.384 382 V HA 0.330 4.454 4.120 0.007 0.000 0.287 382 V C -0.835 175.005 176.094 -0.424 0.000 1.020 382 V CA -0.729 61.376 62.300 -0.324 0.000 0.850 382 V CB 0.326 32.056 31.823 -0.155 0.000 0.987 382 V HN 0.485 nan 8.190 nan 0.000 0.436 383 Y N 2.866 123.076 120.300 -0.151 0.000 2.367 383 Y HA 0.664 5.218 4.550 0.007 0.000 0.342 383 Y C 0.570 176.403 175.900 -0.112 0.000 0.979 383 Y CA -0.507 57.530 58.100 -0.105 0.000 1.161 383 Y CB 1.520 39.915 38.460 -0.109 0.000 1.155 383 Y HN 0.694 nan 8.280 nan 0.000 0.503 384 A N 3.467 126.321 122.820 0.057 0.000 2.258 384 A HA 0.475 4.799 4.320 0.007 0.000 0.316 384 A C -1.094 176.521 177.584 0.052 0.000 1.279 384 A CA -0.882 51.152 52.037 -0.005 0.000 0.876 384 A CB 0.199 19.151 19.000 -0.079 0.000 1.170 384 A HN 0.638 nan 8.150 nan 0.000 0.520 385 D N 2.195 122.637 120.400 0.070 0.000 2.317 385 D HA 0.418 5.062 4.640 0.007 0.000 0.234 385 D C -0.344 175.936 176.300 -0.033 0.000 1.112 385 D CA 0.395 54.496 54.000 0.168 0.000 0.840 385 D CB 1.495 42.427 40.800 0.220 0.000 1.078 385 D HN 0.271 nan 8.370 nan 0.000 0.486 386 S N 1.891 117.579 115.700 -0.020 0.000 2.475 386 S HA 0.807 5.281 4.470 0.007 0.000 0.298 386 S C -0.385 174.218 174.600 0.006 0.000 1.119 386 S CA -0.711 57.317 58.200 -0.287 0.000 1.085 386 S CB 0.560 63.300 63.200 -0.768 0.000 1.028 386 S HN 0.423 nan 8.310 nan 0.000 0.489 387 F N -0.679 119.316 119.950 0.075 0.000 2.858 387 F HA 0.721 5.252 4.527 0.007 0.000 0.319 387 F C -1.650 174.270 175.800 0.200 0.000 1.166 387 F CA -1.338 56.770 58.000 0.179 0.000 0.899 387 F CB 0.558 39.635 39.000 0.129 0.000 1.332 387 F HN 0.244 nan 8.300 nan 0.000 0.461 388 V N 2.184 122.333 119.914 0.391 0.000 2.513 388 V HA 0.844 4.969 4.120 0.007 0.000 0.299 388 V C -0.419 175.786 176.094 0.186 0.000 1.035 388 V CA -0.388 61.913 62.300 0.001 0.000 0.889 388 V CB 1.535 32.995 31.823 -0.605 0.000 0.988 388 V HN 1.061 nan 8.190 nan 0.000 0.440 389 V N 1.360 121.273 119.914 -0.001 0.000 3.181 389 V HA 0.653 4.778 4.120 0.007 0.000 0.308 389 V C -0.439 175.478 176.094 -0.294 0.000 1.214 389 V CA -1.300 60.961 62.300 -0.066 0.000 1.053 389 V CB 1.895 33.810 31.823 0.153 0.000 1.069 389 V HN 0.737 nan 8.190 nan 0.000 0.441 390 K N 0.409 120.521 120.400 -0.480 0.000 2.276 390 K HA 0.410 4.735 4.320 0.007 0.000 0.259 390 K C 1.423 177.983 176.600 -0.068 0.000 1.001 390 K CA 0.709 56.890 56.287 -0.177 0.000 0.927 390 K CB 0.982 33.416 32.500 -0.109 0.000 0.969 390 K HN 1.027 nan 8.250 nan 0.000 0.490 391 G N 1.938 110.742 108.800 0.006 0.000 2.418 391 G HA2 -0.236 3.728 3.960 0.007 0.000 0.217 391 G HA3 -0.236 3.728 3.960 0.007 0.000 0.217 391 G C 0.779 175.537 174.900 -0.236 0.000 1.158 391 G CA 0.741 45.660 45.100 -0.303 0.000 0.771 391 G HN 0.726 nan 8.290 nan 0.000 0.545 392 D N 0.717 121.081 120.400 -0.060 0.000 2.310 392 D HA -0.041 4.603 4.640 0.007 0.000 0.212 392 D C 1.490 177.768 176.300 -0.037 0.000 0.965 392 D CA 0.702 54.684 54.000 -0.032 0.000 0.879 392 D CB -0.025 40.810 40.800 0.058 0.000 0.921 392 D HN 0.207 nan 8.370 nan 0.000 0.510 393 D N -0.522 119.854 120.400 -0.039 0.000 2.346 393 D HA -0.016 4.629 4.640 0.007 0.000 0.206 393 D C 2.221 178.507 176.300 -0.023 0.000 1.001 393 D CA 0.030 54.023 54.000 -0.013 0.000 0.871 393 D CB 0.273 41.096 40.800 0.037 0.000 0.943 393 D HN 0.020 nan 8.370 nan 0.000 0.518 394 V N 2.382 122.241 119.914 -0.092 0.000 2.380 394 V HA -0.278 3.846 4.120 0.007 0.000 0.251 394 V C 2.560 178.635 176.094 -0.030 0.000 1.063 394 V CA 1.940 64.189 62.300 -0.086 0.000 1.055 394 V CB -0.608 31.069 31.823 -0.242 0.000 0.657 394 V HN 0.330 nan 8.190 nan 0.000 0.455 395 R N 0.498 120.973 120.500 -0.042 0.000 2.241 395 R HA -0.196 4.148 4.340 0.007 0.000 0.224 395 R C 1.842 178.148 176.300 0.010 0.000 1.101 395 R CA 1.689 57.786 56.100 -0.005 0.000 0.995 395 R CB -0.462 29.829 30.300 -0.014 0.000 0.870 395 R HN 0.563 nan 8.270 nan 0.000 0.463 396 Q N 0.529 120.331 119.800 0.003 0.000 2.297 396 Q HA 0.048 4.392 4.340 0.007 0.000 0.204 396 Q C 0.325 176.328 176.000 0.005 0.000 0.962 396 Q CA 0.390 56.190 55.803 -0.005 0.000 0.879 396 Q CB 0.232 28.963 28.738 -0.012 0.000 0.947 396 Q HN 0.327 nan 8.270 nan 0.000 0.462 397 I N 1.333 121.933 120.570 0.049 0.000 2.280 397 I HA 0.240 4.414 4.170 0.007 0.000 0.287 397 I C -0.028 176.112 176.117 0.038 0.000 1.121 397 I CA -0.009 61.339 61.300 0.080 0.000 1.798 397 I CB -1.427 36.669 38.000 0.161 0.000 1.489 397 I HN -0.087 nan 8.210 nan 0.000 0.805 398 A N 5.407 128.207 122.820 -0.034 0.000 2.594 398 A HA 0.812 5.136 4.320 0.007 0.000 0.295 398 A C -2.893 174.581 177.584 -0.183 0.000 1.071 398 A CA -1.275 50.716 52.037 -0.077 0.000 0.685 398 A CB 1.499 20.535 19.000 0.060 0.000 1.285 398 A HN 0.129 nan 8.150 nan 0.000 0.405 399 P HA 0.328 nan 4.420 nan 0.000 0.265 399 P C 1.032 178.262 177.300 -0.118 0.000 1.193 399 P CA 2.127 65.094 63.100 -0.221 0.000 0.765 399 P CB 0.658 32.223 31.700 -0.225 0.000 0.823 400 G N 0.786 109.519 108.800 -0.112 0.000 2.159 400 G HA2 -0.202 3.762 3.960 0.007 0.000 0.256 400 G HA3 -0.202 3.762 3.960 0.007 0.000 0.256 400 G C 0.097 174.957 174.900 -0.067 0.000 0.977 400 G CA -0.292 44.764 45.100 -0.072 0.000 0.652 400 G HN 0.515 nan 8.290 nan 0.000 0.531 401 Q N 0.741 120.491 119.800 -0.082 0.000 2.260 401 Q HA 0.644 4.988 4.340 0.007 0.000 0.242 401 Q C 0.661 176.607 176.000 -0.090 0.000 0.932 401 Q CA 0.617 56.378 55.803 -0.069 0.000 0.891 401 Q CB 1.580 30.284 28.738 -0.057 0.000 1.222 401 Q HN 0.726 nan 8.270 nan 0.000 0.453 402 T N -2.706 111.799 114.554 -0.081 0.000 2.916 402 T HA 0.904 5.258 4.350 0.007 0.000 0.292 402 T C 0.017 174.655 174.700 -0.103 0.000 1.064 402 T CA -0.247 61.789 62.100 -0.106 0.000 1.011 402 T CB 2.193 71.007 68.868 -0.090 0.000 1.152 402 T HN 0.812 nan 8.240 nan 0.000 0.510 403 G N -0.283 108.429 108.800 -0.145 0.000 2.339 403 G HA2 0.287 4.252 3.960 0.007 0.000 0.381 403 G HA3 0.287 4.252 3.960 0.007 0.000 0.381 403 G C 0.463 175.255 174.900 -0.179 0.000 1.400 403 G CA 0.136 45.163 45.100 -0.121 0.000 1.002 403 G HN 1.798 nan 8.290 nan 0.000 0.633 404 V N -0.881 118.976 119.914 -0.095 0.000 2.490 404 V HA -0.060 4.064 4.120 0.007 0.000 0.250 404 V C 2.439 178.545 176.094 0.019 0.000 1.061 404 V CA 2.092 64.374 62.300 -0.032 0.000 1.064 404 V CB -0.774 31.177 31.823 0.214 0.000 0.670 404 V HN 0.688 nan 8.190 nan 0.000 0.461 405 I N 1.506 122.081 120.570 0.008 0.000 2.277 405 I HA 0.003 4.177 4.170 0.007 0.000 0.243 405 I C 2.965 179.059 176.117 -0.038 0.000 1.094 405 I CA 1.695 63.011 61.300 0.028 0.000 1.393 405 I CB -1.803 36.213 38.000 0.027 0.000 1.078 405 I HN 0.380 nan 8.210 nan 0.000 0.417 406 A N 0.741 123.508 122.820 -0.088 0.000 1.902 406 A HA -0.208 4.116 4.320 0.007 0.000 0.217 406 A C 1.963 179.435 177.584 -0.187 0.000 1.181 406 A CA 2.071 54.029 52.037 -0.132 0.000 0.623 406 A CB -0.560 18.364 19.000 -0.128 0.000 0.818 406 A HN 0.375 nan 8.150 nan 0.000 0.443 407 D N -1.966 118.262 120.400 -0.286 0.000 2.162 407 D HA -0.007 4.637 4.640 0.007 0.000 0.205 407 D C 1.126 177.278 176.300 -0.247 0.000 0.964 407 D CA 1.269 55.004 54.000 -0.443 0.000 0.847 407 D CB -0.205 39.998 40.800 -0.995 0.000 0.988 407 D HN 0.713 nan 8.370 nan 0.000 0.480 408 Y N -0.651 119.654 120.300 0.007 0.000 2.500 408 Y HA 0.330 4.884 4.550 0.007 0.000 0.246 408 Y C 1.694 177.645 175.900 0.085 0.000 1.146 408 Y CA -0.482 57.634 58.100 0.027 0.000 1.230 408 Y CB 0.648 39.107 38.460 -0.002 0.000 1.214 408 Y HN -0.112 nan 8.280 nan 0.000 0.526 409 N N -0.841 117.978 118.700 0.199 0.000 2.909 409 N HA 0.016 4.760 4.740 0.007 0.000 0.243 409 N C -1.022 174.596 175.510 0.180 0.000 1.018 409 N CA 0.376 53.563 53.050 0.228 0.000 1.068 409 N CB 0.826 39.437 38.487 0.207 0.000 1.651 409 N HN 0.030 nan 8.380 nan 0.000 0.509 410 Y N 1.345 121.528 120.300 -0.194 0.000 2.396 410 Y HA 0.418 4.973 4.550 0.008 0.000 0.332 410 Y C -1.432 174.232 175.900 -0.393 0.000 1.034 410 Y CA -0.843 56.976 58.100 -0.469 0.000 1.057 410 Y CB 1.483 39.400 38.460 -0.905 0.000 1.220 410 Y HN -0.225 nan 8.280 nan 0.000 0.440 411 K N 6.198 126.081 120.400 -0.862 0.000 2.463 411 K HA 0.532 4.856 4.320 0.007 0.000 0.255 411 K C -2.008 173.962 176.600 -1.050 0.000 0.942 411 K CA -0.354 55.524 56.287 -0.681 0.000 0.814 411 K CB 1.007 33.237 32.500 -0.450 0.000 1.122 411 K HN 0.767 nan 8.250 nan 0.000 0.425 412 L N 6.078 126.810 121.223 -0.817 0.000 2.350 412 L HA 0.515 4.860 4.340 0.007 0.000 0.275 412 L C -1.878 174.590 176.870 -0.670 0.000 1.099 412 L CA -2.176 52.091 54.840 -0.955 0.000 0.808 412 L CB 1.172 42.757 42.059 -0.789 0.000 1.149 412 L HN 0.568 nan 8.230 nan 0.000 0.442 413 P HA 0.065 nan 4.420 nan 0.000 0.272 413 P C -0.276 176.947 177.300 -0.129 0.000 1.223 413 P CA -0.331 62.611 63.100 -0.264 0.000 0.784 413 P CB 0.666 32.310 31.700 -0.093 0.000 0.923 414 D N 0.728 121.076 120.400 -0.086 0.000 2.178 414 D HA -0.147 4.498 4.640 0.007 0.000 0.201 414 D C 0.772 177.081 176.300 0.015 0.000 0.980 414 D CA 1.452 55.426 54.000 -0.043 0.000 0.842 414 D CB -0.339 40.443 40.800 -0.030 0.000 0.948 414 D HN 0.554 nan 8.370 nan 0.000 0.472 415 D N 0.039 120.466 120.400 0.046 0.000 2.538 415 D HA -0.082 4.562 4.640 0.007 0.000 0.234 415 D C 0.072 176.461 176.300 0.148 0.000 1.191 415 D CA -0.646 53.404 54.000 0.083 0.000 0.828 415 D CB -1.030 39.812 40.800 0.070 0.000 0.981 415 D HN -0.034 nan 8.370 nan 0.000 0.490 416 F N 1.529 121.466 119.950 -0.021 0.000 2.495 416 F HA 0.196 4.727 4.527 0.006 0.000 0.365 416 F C 0.862 176.732 175.800 0.116 0.000 1.090 416 F CA -0.413 57.601 58.000 0.024 0.000 1.235 416 F CB 0.976 39.912 39.000 -0.107 0.000 1.119 416 F HN -0.104 nan 8.300 nan 0.000 0.562 417 M N 5.931 125.220 119.600 -0.519 0.000 2.502 417 M HA 0.272 4.756 4.480 0.007 0.000 0.351 417 M C 0.503 176.512 176.300 -0.485 0.000 1.118 417 M CA 0.041 55.140 55.300 -0.335 0.000 0.952 417 M CB -0.075 32.480 32.600 -0.075 0.000 1.424 417 M HN 0.690 nan 8.290 nan 0.000 0.529 418 G N 0.308 108.311 108.800 -1.327 0.000 2.971 418 G HA2 0.531 4.495 3.960 0.007 0.000 0.235 418 G HA3 0.531 4.495 3.960 0.007 0.000 0.235 418 G C -1.063 173.778 174.900 -0.099 0.000 1.351 418 G CA -0.315 44.453 45.100 -0.552 0.000 1.039 418 G HN 0.378 nan 8.290 nan 0.000 0.563 419 c N -0.666 118.067 118.600 0.222 0.000 2.456 419 c HA 0.702 5.276 4.570 0.007 0.000 0.325 419 c C -0.100 174.135 174.090 0.241 0.000 1.217 419 c CA -0.544 55.910 56.329 0.209 0.000 1.687 419 c CB 0.955 43.452 42.510 -0.021 0.000 2.270 419 c HN 0.393 nan 8.230 nan 0.000 0.499 420 V N 3.879 123.911 119.914 0.196 0.000 2.384 420 V HA 0.538 4.662 4.120 0.007 0.000 0.287 420 V C -0.678 175.346 176.094 -0.117 0.000 1.020 420 V CA -0.274 62.092 62.300 0.109 0.000 0.850 420 V CB 1.180 33.151 31.823 0.246 0.000 0.987 420 V HN 0.612 nan 8.190 nan 0.000 0.436 421 L N 4.525 125.659 121.223 -0.147 0.000 2.362 421 L HA 0.945 5.289 4.340 0.007 0.000 0.275 421 L C 0.128 177.120 176.870 0.204 0.000 0.998 421 L CA -0.193 54.531 54.840 -0.194 0.000 0.820 421 L CB 1.819 43.606 42.059 -0.454 0.000 1.270 421 L HN 0.790 nan 8.230 nan 0.000 0.415 422 A N 2.168 125.210 122.820 0.371 0.000 2.556 422 A HA 0.949 5.274 4.320 0.007 0.000 0.294 422 A C -2.039 175.961 177.584 0.694 0.000 1.091 422 A CA -0.531 51.760 52.037 0.423 0.000 0.704 422 A CB 1.463 20.566 19.000 0.171 0.000 1.300 422 A HN 0.797 nan 8.150 nan 0.000 0.406 423 W N 1.267 122.667 121.300 0.168 0.000 3.213 423 W HA 0.595 5.259 4.660 0.007 0.000 0.318 423 W C -0.990 175.279 176.519 -0.417 0.000 1.248 423 W CA -0.741 56.546 57.345 -0.096 0.000 1.187 423 W CB 1.058 30.245 29.460 -0.455 0.000 1.403 423 W HN 0.644 nan 8.180 nan 0.000 0.556 424 N N 1.658 120.038 118.700 -0.533 0.000 2.475 424 N HA 0.110 4.854 4.740 0.007 0.000 0.267 424 N C 0.235 175.315 175.510 -0.716 0.000 1.169 424 N CA 0.946 53.323 53.050 -1.121 0.000 0.947 424 N CB 1.300 39.346 38.487 -0.736 0.000 1.061 424 N HN 0.655 nan 8.380 nan 0.000 0.466 425 T N 0.896 114.961 114.554 -0.816 0.000 3.293 425 T HA 0.187 4.541 4.350 0.007 0.000 0.276 425 T C 1.405 175.831 174.700 -0.456 0.000 1.003 425 T CA -0.559 61.201 62.100 -0.567 0.000 0.916 425 T CB 0.187 68.657 68.868 -0.664 0.000 1.134 425 T HN 0.533 nan 8.240 nan 0.000 0.530 426 R N 1.939 122.185 120.500 -0.423 0.000 2.119 426 R HA -0.165 4.179 4.340 0.007 0.000 0.246 426 R C 1.609 177.803 176.300 -0.177 0.000 1.146 426 R CA 1.945 57.878 56.100 -0.278 0.000 0.962 426 R CB -0.270 29.904 30.300 -0.210 0.000 0.863 426 R HN 0.348 nan 8.270 nan 0.000 0.442 427 N N 0.589 119.195 118.700 -0.156 0.000 2.309 427 N HA -0.138 4.606 4.740 0.007 0.000 0.182 427 N C 1.771 177.239 175.510 -0.071 0.000 1.018 427 N CA 1.676 54.671 53.050 -0.093 0.000 0.876 427 N CB -0.021 38.418 38.487 -0.078 0.000 0.972 427 N HN 0.574 nan 8.380 nan 0.000 0.434 428 I N -3.780 116.732 120.570 -0.096 0.000 4.139 428 I HA 0.238 4.412 4.170 0.007 0.000 0.320 428 I C 0.310 176.404 176.117 -0.039 0.000 1.290 428 I CA 0.492 61.762 61.300 -0.051 0.000 1.253 428 I CB 0.321 38.304 38.000 -0.029 0.000 1.122 428 I HN -0.306 nan 8.210 nan 0.000 0.421 429 D N 2.132 122.462 120.400 -0.117 0.000 2.398 429 D HA 0.413 5.058 4.640 0.007 0.000 0.210 429 D C 0.634 176.916 176.300 -0.029 0.000 1.094 429 D CA 0.320 54.282 54.000 -0.065 0.000 0.839 429 D CB 1.393 42.003 40.800 -0.316 0.000 0.963 429 D HN 0.438 nan 8.370 nan 0.000 0.506 430 A N 0.298 123.082 122.820 -0.060 0.000 2.380 430 A HA 0.728 5.053 4.320 0.007 0.000 0.315 430 A C 0.146 177.732 177.584 0.003 0.000 1.101 430 A CA -0.421 51.616 52.037 0.001 0.000 0.771 430 A CB 1.622 20.614 19.000 -0.013 0.000 1.287 430 A HN 0.041 nan 8.150 nan 0.000 0.436 431 T N -2.509 112.041 114.554 -0.007 0.000 2.838 431 T HA 0.518 4.872 4.350 0.007 0.000 0.292 431 T C 1.139 175.872 174.700 0.054 0.000 1.113 431 T CA 0.232 62.341 62.100 0.014 0.000 1.008 431 T CB 0.929 69.805 68.868 0.013 0.000 1.259 431 T HN 1.400 nan 8.240 nan 0.000 0.520 432 S N 0.271 116.022 115.700 0.086 0.000 2.382 432 S HA -0.139 4.335 4.470 0.007 0.000 0.228 432 S C 1.845 176.586 174.600 0.234 0.000 1.027 432 S CA 1.760 60.048 58.200 0.146 0.000 0.991 432 S CB -1.463 61.799 63.200 0.103 0.000 0.823 432 S HN 1.179 nan 8.310 nan 0.000 0.469 433 T N -2.130 112.520 114.554 0.160 0.000 3.086 433 T HA 0.516 4.870 4.350 0.007 0.000 0.250 433 T C 0.923 175.689 174.700 0.110 0.000 1.074 433 T CA 0.236 62.465 62.100 0.215 0.000 0.988 433 T CB -0.264 68.687 68.868 0.137 0.000 0.988 433 T HN 1.457 nan 8.240 nan 0.000 0.530 434 G N 1.655 110.261 108.800 -0.325 0.000 3.409 434 G HA2 -0.107 3.857 3.960 0.007 0.000 0.686 434 G HA3 -0.107 3.857 3.960 0.007 0.000 0.686 434 G C -0.830 173.902 174.900 -0.279 0.000 1.017 434 G CA -0.759 43.801 45.100 -0.901 0.000 0.854 434 G HN 0.605 nan 8.290 nan 0.000 0.508 435 N N 1.183 119.719 118.700 -0.274 0.000 2.411 435 N HA 0.460 5.204 4.740 0.007 0.000 0.259 435 N C 0.496 175.895 175.510 -0.185 0.000 1.103 435 N CA -0.530 52.487 53.050 -0.054 0.000 0.954 435 N CB 0.313 38.863 38.487 0.105 0.000 1.085 435 N HN 0.469 nan 8.380 nan 0.000 0.485 436 Y N 1.693 121.988 120.300 -0.008 0.000 2.507 436 Y HA 0.281 4.836 4.550 0.007 0.000 0.254 436 Y C 1.326 177.238 175.900 0.020 0.000 1.171 436 Y CA -0.387 57.709 58.100 -0.008 0.000 1.238 436 Y CB 0.297 38.735 38.460 -0.037 0.000 1.148 436 Y HN 0.556 nan 8.280 nan 0.000 0.525 437 N N -0.092 118.661 118.700 0.088 0.000 2.364 437 N HA -0.161 4.583 4.740 0.007 0.000 0.183 437 N C -0.425 175.057 175.510 -0.048 0.000 1.022 437 N CA 1.036 54.062 53.050 -0.041 0.000 0.883 437 N CB -0.170 38.196 38.487 -0.201 0.000 0.965 437 N HN 0.318 nan 8.380 nan 0.000 0.438 438 Y N 0.645 121.084 120.300 0.233 0.000 2.334 438 Y HA 0.338 4.892 4.550 0.007 0.000 0.328 438 Y C 0.581 176.658 175.900 0.294 0.000 1.130 438 Y CA -0.396 57.907 58.100 0.338 0.000 1.163 438 Y CB 1.256 40.031 38.460 0.526 0.000 1.207 438 Y HN -0.335 nan 8.280 nan 0.000 0.471 439 K N 2.331 123.028 120.400 0.496 0.000 2.480 439 K HA 0.529 4.853 4.320 0.007 0.000 0.258 439 K C -1.715 175.092 176.600 0.344 0.000 0.990 439 K CA -1.081 55.359 56.287 0.255 0.000 0.857 439 K CB 2.738 35.312 32.500 0.125 0.000 1.384 439 K HN 0.651 nan 8.250 nan 0.000 0.446 440 Y N -1.938 118.305 120.300 -0.096 0.000 2.615 440 Y HA 0.578 5.132 4.550 0.007 0.000 0.341 440 Y C -0.961 174.917 175.900 -0.037 0.000 1.089 440 Y CA -1.434 56.659 58.100 -0.013 0.000 1.049 440 Y CB 1.341 39.695 38.460 -0.177 0.000 1.296 440 Y HN 0.406 nan 8.280 nan 0.000 0.470 441 R N 1.617 122.158 120.500 0.068 0.000 2.368 441 R HA 0.276 4.620 4.340 0.007 0.000 0.302 441 R C -0.781 175.595 176.300 0.127 0.000 1.002 441 R CA -0.464 55.614 56.100 -0.036 0.000 0.929 441 R CB 0.619 30.931 30.300 0.022 0.000 1.073 441 R HN 1.022 nan 8.270 nan 0.000 0.464 442 Y N 2.312 122.517 120.300 -0.159 0.000 2.430 442 Y HA 0.406 4.961 4.550 0.007 0.000 0.254 442 Y C -0.733 175.024 175.900 -0.238 0.000 1.088 442 Y CA -0.646 57.433 58.100 -0.034 0.000 1.267 442 Y CB 0.713 39.111 38.460 -0.104 0.000 1.204 442 Y HN 0.203 nan 8.280 nan 0.000 0.515 443 L N 2.412 122.968 121.223 -1.112 0.000 2.386 443 L HA 0.682 5.027 4.340 0.007 0.000 0.271 443 L C -0.648 175.416 176.870 -1.343 0.000 0.993 443 L CA -0.915 53.027 54.840 -1.496 0.000 0.819 443 L CB 2.465 43.371 42.059 -1.922 0.000 1.294 443 L HN 0.138 nan 8.230 nan 0.000 0.414 444 R N 0.489 120.122 120.500 -1.446 0.000 2.664 444 R HA 0.325 4.669 4.340 0.007 0.000 0.266 444 R C -1.358 174.774 176.300 -0.280 0.000 1.046 444 R CA -0.823 54.865 56.100 -0.686 0.000 0.885 444 R CB 1.568 31.511 30.300 -0.595 0.000 1.254 444 R HN 0.571 nan 8.270 nan 0.000 0.465 445 H N 1.545 120.704 119.070 0.147 0.000 3.008 445 H HA 0.303 4.863 4.556 0.007 0.000 0.268 445 H C 0.350 175.736 175.328 0.097 0.000 1.323 445 H CA 1.195 57.332 56.048 0.148 0.000 1.401 445 H CB 0.669 30.473 29.762 0.069 0.000 1.556 445 H HN 0.898 nan 8.280 nan 0.000 0.502 446 G N 2.551 111.481 108.800 0.216 0.000 2.675 446 G HA2 -0.170 3.795 3.960 0.007 0.000 0.686 446 G HA3 -0.170 3.795 3.960 0.007 0.000 0.686 446 G C -0.741 174.310 174.900 0.251 0.000 1.215 446 G CA -1.049 44.169 45.100 0.197 0.000 0.777 446 G HN 0.427 nan 8.290 nan 0.000 0.638 447 K N 0.297 120.814 120.400 0.195 0.000 2.154 447 K HA 0.531 4.855 4.320 0.007 0.000 0.264 447 K C 1.025 177.685 176.600 0.100 0.000 1.008 447 K CA -0.558 55.819 56.287 0.150 0.000 0.937 447 K CB 0.957 33.467 32.500 0.017 0.000 1.002 447 K HN 0.438 nan 8.250 nan 0.000 0.469 448 L N 2.752 124.025 121.223 0.082 0.000 2.461 448 L HA 0.131 4.476 4.340 0.007 0.000 0.272 448 L C 0.865 177.718 176.870 -0.029 0.000 1.197 448 L CA -0.089 54.776 54.840 0.042 0.000 0.836 448 L CB 0.170 42.252 42.059 0.039 0.000 1.105 448 L HN 0.469 nan 8.230 nan 0.000 0.477 449 R N 2.131 122.617 120.500 -0.024 0.000 2.615 449 R HA 0.242 4.586 4.340 0.007 0.000 0.270 449 R C -2.258 173.952 176.300 -0.151 0.000 1.081 449 R CA -1.704 54.357 56.100 -0.065 0.000 1.154 449 R CB -0.097 30.191 30.300 -0.019 0.000 1.063 449 R HN 0.333 nan 8.270 nan 0.000 0.519 450 P HA -0.101 nan 4.420 nan 0.000 0.261 450 P C -0.593 176.484 177.300 -0.373 0.000 1.183 450 P CA 0.828 63.614 63.100 -0.522 0.000 0.761 450 P CB 0.017 31.403 31.700 -0.523 0.000 0.785 451 F N -1.239 118.508 119.950 -0.338 0.000 2.871 451 F HA -0.250 4.281 4.527 0.006 0.000 0.326 451 F C 0.982 176.880 175.800 0.163 0.000 0.675 451 F CA 0.362 58.234 58.000 -0.213 0.000 1.188 451 F CB -1.369 37.560 39.000 -0.118 0.000 1.567 451 F HN 0.333 nan 8.300 nan 0.000 0.325 452 E N 1.853 122.170 120.200 0.195 0.000 2.373 452 E HA 0.401 4.755 4.350 0.007 0.000 0.263 452 E C 0.225 177.053 176.600 0.380 0.000 1.073 452 E CA -0.549 55.987 56.400 0.226 0.000 0.894 452 E CB 0.923 30.687 29.700 0.106 0.000 1.008 452 E HN 0.240 nan 8.360 nan 0.000 0.420 453 R N 2.496 123.144 120.500 0.247 0.000 2.564 453 R HA 0.201 4.545 4.340 0.007 0.000 0.284 453 R C -1.914 174.430 176.300 0.073 0.000 1.031 453 R CA -0.619 55.577 56.100 0.161 0.000 0.904 453 R CB 1.488 31.623 30.300 -0.275 0.000 1.199 453 R HN 0.516 nan 8.270 nan 0.000 0.443 454 D N 5.003 125.472 120.400 0.115 0.000 2.505 454 D HA 0.211 4.855 4.640 0.007 0.000 0.250 454 D C 0.372 176.773 176.300 0.168 0.000 1.164 454 D CA -0.536 53.535 54.000 0.118 0.000 0.870 454 D CB 1.171 42.056 40.800 0.142 0.000 1.160 454 D HN 0.627 nan 8.370 nan 0.000 0.549 455 I N 1.096 121.737 120.570 0.118 0.000 3.816 455 I HA 0.311 4.485 4.170 0.007 0.000 0.334 455 I C 0.177 176.423 176.117 0.214 0.000 1.551 455 I CA -0.615 60.809 61.300 0.207 0.000 1.153 455 I CB 0.185 38.196 38.000 0.018 0.000 1.197 455 I HN 0.114 nan 8.210 nan 0.000 0.439 456 S N 0.785 116.579 115.700 0.156 0.000 2.601 456 S HA 0.387 4.861 4.470 0.007 0.000 0.271 456 S C 0.031 174.693 174.600 0.104 0.000 1.305 456 S CA -0.586 57.682 58.200 0.113 0.000 1.022 456 S CB 1.381 64.635 63.200 0.088 0.000 0.940 456 S HN 0.454 nan 8.310 nan 0.000 0.525 457 N N 1.320 120.086 118.700 0.110 0.000 2.750 457 N HA 0.392 5.136 4.740 0.007 0.000 0.253 457 N C -1.838 173.842 175.510 0.284 0.000 1.408 457 N CA -0.354 52.781 53.050 0.142 0.000 0.780 457 N CB 0.886 39.408 38.487 0.058 0.000 1.191 457 N HN 0.500 nan 8.380 nan 0.000 0.511 458 V N 2.896 122.952 119.914 0.238 0.000 2.604 458 V HA 0.598 4.722 4.120 0.007 0.000 0.305 458 V C -2.073 174.046 176.094 0.043 0.000 1.043 458 V CA -1.856 60.542 62.300 0.165 0.000 0.888 458 V CB 2.077 33.949 31.823 0.081 0.000 0.995 458 V HN 0.390 nan 8.190 nan 0.000 0.429 459 P HA 0.140 nan 4.420 nan 0.000 0.268 459 P C -1.016 176.174 177.300 -0.182 0.000 1.204 459 P CA 0.154 62.958 63.100 -0.493 0.000 0.768 459 P CB 0.226 31.451 31.700 -0.792 0.000 0.842 460 F N 2.808 122.606 119.950 -0.252 0.000 2.443 460 F HA 0.545 5.076 4.527 0.007 0.000 0.335 460 F C -0.316 175.396 175.800 -0.147 0.000 1.104 460 F CA -0.039 57.865 58.000 -0.160 0.000 1.013 460 F CB 1.198 40.081 39.000 -0.195 0.000 1.136 460 F HN 0.342 nan 8.300 nan 0.000 0.470 461 S N 4.880 120.170 115.700 -0.684 0.000 2.548 461 S HA 0.444 4.918 4.470 0.007 0.000 0.276 461 S C -2.529 171.720 174.600 -0.585 0.000 1.129 461 S CA -1.409 56.518 58.200 -0.455 0.000 0.931 461 S CB 1.975 64.984 63.200 -0.317 0.000 1.068 461 S HN 0.390 nan 8.310 nan 0.000 0.480 462 P HA -0.208 nan 4.420 nan 0.000 0.218 462 P C 0.883 178.183 177.300 0.000 0.000 1.154 462 P CA 1.858 64.963 63.100 0.009 0.000 0.872 462 P CB -0.072 31.704 31.700 0.126 0.000 0.790 463 D N -2.429 117.929 120.400 -0.070 0.000 2.340 463 D HA 0.074 4.718 4.640 0.007 0.000 0.220 463 D C 1.343 177.548 176.300 -0.158 0.000 1.039 463 D CA 0.687 54.637 54.000 -0.083 0.000 0.866 463 D CB -0.982 39.775 40.800 -0.073 0.000 0.913 463 D HN 0.246 nan 8.370 nan 0.000 0.523 464 G N 0.594 109.266 108.800 -0.213 0.000 2.155 464 G HA2 -0.319 3.646 3.960 0.007 0.000 0.257 464 G HA3 -0.319 3.646 3.960 0.007 0.000 0.257 464 G C 0.102 174.870 174.900 -0.221 0.000 0.983 464 G CA 0.269 45.192 45.100 -0.296 0.000 0.676 464 G HN 0.450 nan 8.290 nan 0.000 0.528 465 K N 0.835 121.126 120.400 -0.181 0.000 2.218 465 K HA 0.413 4.738 4.320 0.007 0.000 0.276 465 K C -2.288 174.218 176.600 -0.156 0.000 1.022 465 K CA -1.647 54.551 56.287 -0.148 0.000 0.946 465 K CB 0.945 33.371 32.500 -0.122 0.000 1.000 465 K HN 0.039 nan 8.250 nan 0.000 0.468 466 P HA 0.043 nan 4.420 nan 0.000 0.269 466 P C -0.675 176.538 177.300 -0.145 0.000 1.209 466 P CA -0.489 62.530 63.100 -0.135 0.000 0.776 466 P CB 0.425 32.064 31.700 -0.102 0.000 0.876 467 c N -1.651 116.844 118.600 -0.174 0.000 3.292 467 c HA 0.660 5.234 4.570 0.007 0.000 0.338 467 c C -0.934 173.023 174.090 -0.222 0.000 1.323 467 c CA -0.573 55.646 56.329 -0.184 0.000 1.232 467 c CB 1.027 43.408 42.510 -0.214 0.000 1.517 467 c HN 0.498 nan 8.230 nan 0.000 0.470 468 T N 3.009 117.453 114.554 -0.185 0.000 2.791 468 T HA 0.634 4.988 4.350 0.007 0.000 0.288 468 T C -2.728 171.864 174.700 -0.180 0.000 0.999 468 T CA -0.417 61.575 62.100 -0.179 0.000 0.952 468 T CB 1.258 70.087 68.868 -0.066 0.000 0.938 468 T HN 0.703 nan 8.240 nan 0.000 0.444 469 P HA 0.245 nan 4.420 nan 0.000 0.269 469 P C -2.334 174.992 177.300 0.044 0.000 1.209 469 P CA -1.105 61.912 63.100 -0.140 0.000 0.776 469 P CB -0.297 31.256 31.700 -0.246 0.000 0.876 470 P HA 0.539 nan 4.420 nan 0.000 0.285 470 P C -1.409 175.867 177.300 -0.040 0.000 1.259 470 P CA -0.359 62.749 63.100 0.013 0.000 0.794 470 P CB 1.128 32.856 31.700 0.046 0.000 0.940 471 A N 2.594 125.363 122.820 -0.084 0.000 2.605 471 A HA 0.417 4.741 4.320 0.007 0.000 0.294 471 A C -1.119 176.382 177.584 -0.139 0.000 1.062 471 A CA -0.855 51.120 52.037 -0.104 0.000 0.682 471 A CB 0.674 19.598 19.000 -0.127 0.000 1.278 471 A HN 0.525 nan 8.150 nan 0.000 0.410 472 L N 2.028 123.189 121.223 -0.104 0.000 2.640 472 L HA 0.119 4.463 4.340 0.007 0.000 0.280 472 L C 0.523 177.277 176.870 -0.194 0.000 1.229 472 L CA 1.394 56.174 54.840 -0.101 0.000 0.919 472 L CB -0.767 41.256 42.059 -0.061 0.000 1.168 472 L HN 0.752 nan 8.230 nan 0.000 0.496 473 N N 1.691 120.242 118.700 -0.247 0.000 2.725 473 N HA -0.242 4.502 4.740 0.007 0.000 0.249 473 N C -0.597 174.461 175.510 -0.754 0.000 1.103 473 N CA 1.181 53.984 53.050 -0.412 0.000 0.707 473 N CB -1.752 36.646 38.487 -0.148 0.000 1.043 473 N HN 0.603 nan 8.380 nan 0.000 0.553 474 c N 1.028 119.072 118.600 -0.927 0.000 2.431 474 c HA 0.705 5.279 4.570 0.007 0.000 0.321 474 c C -0.822 172.823 174.090 -0.741 0.000 1.202 474 c CA -0.630 55.269 56.329 -0.716 0.000 1.398 474 c CB 0.312 42.573 42.510 -0.415 0.000 2.047 474 c HN 0.307 nan 8.230 nan 0.000 0.465 475 Y N 2.279 122.516 120.300 -0.106 0.000 2.524 475 Y HA 0.459 5.013 4.550 0.007 0.000 0.347 475 Y C -0.467 175.331 175.900 -0.170 0.000 1.005 475 Y CA -0.839 57.228 58.100 -0.054 0.000 1.025 475 Y CB 1.036 39.527 38.460 0.053 0.000 1.275 475 Y HN 0.695 nan 8.280 nan 0.000 0.460 476 W N 4.554 125.970 121.300 0.192 0.000 2.287 476 W HA 0.294 4.958 4.660 0.007 0.000 0.313 476 W C -1.667 174.871 176.519 0.031 0.000 1.267 476 W CA -1.522 55.871 57.345 0.081 0.000 1.201 476 W CB 0.921 30.410 29.460 0.049 0.000 1.196 476 W HN 0.349 nan 8.180 nan 0.000 0.536 477 P HA 0.024 nan 4.420 nan 0.000 0.245 477 P C -0.152 177.044 177.300 -0.173 0.000 1.206 477 P CA 0.850 63.780 63.100 -0.285 0.000 0.781 477 P CB 0.629 32.190 31.700 -0.231 0.000 0.994 478 L N 0.404 121.620 121.223 -0.011 0.000 2.317 478 L HA 0.401 4.746 4.340 0.007 0.000 0.281 478 L C 0.345 177.123 176.870 -0.154 0.000 1.024 478 L CA -0.705 54.029 54.840 -0.177 0.000 0.810 478 L CB 1.074 42.931 42.059 -0.338 0.000 1.240 478 L HN -0.164 nan 8.230 nan 0.000 0.427 479 N N 0.675 119.110 118.700 -0.442 0.000 2.457 479 N HA 0.416 5.161 4.740 0.007 0.000 0.290 479 N C -1.262 174.005 175.510 -0.405 0.000 1.232 479 N CA -0.717 52.027 53.050 -0.509 0.000 0.852 479 N CB 1.480 39.467 38.487 -0.835 0.000 1.313 479 N HN 0.410 nan 8.380 nan 0.000 0.522 480 D N 0.132 120.435 120.400 -0.162 0.000 2.163 480 D HA 0.232 4.876 4.640 0.007 0.000 0.248 480 D C -0.319 176.007 176.300 0.042 0.000 1.035 480 D CA -0.073 53.934 54.000 0.011 0.000 0.872 480 D CB 0.697 41.622 40.800 0.209 0.000 1.183 480 D HN 0.313 nan 8.370 nan 0.000 0.445 481 Y N 0.176 120.500 120.300 0.041 0.000 2.425 481 Y HA 0.351 4.905 4.550 0.007 0.000 0.331 481 Y C 1.506 176.977 175.900 -0.716 0.000 1.157 481 Y CA -0.368 57.491 58.100 -0.401 0.000 1.372 481 Y CB 0.978 38.948 38.460 -0.817 0.000 1.253 481 Y HN 0.324 nan 8.280 nan 0.000 0.536 482 G N 4.667 113.105 108.800 -0.603 0.000 2.468 482 G HA2 0.488 4.452 3.960 0.007 0.000 0.320 482 G HA3 0.488 4.452 3.960 0.007 0.000 0.320 482 G C -1.312 173.213 174.900 -0.625 0.000 1.137 482 G CA -0.465 44.033 45.100 -1.003 0.000 0.984 482 G HN 0.563 nan 8.290 nan 0.000 0.462 483 F N 2.441 122.111 119.950 -0.467 0.000 2.361 483 F HA 0.427 4.958 4.527 0.007 0.000 0.364 483 F C -0.357 175.254 175.800 -0.315 0.000 1.117 483 F CA -0.899 56.964 58.000 -0.228 0.000 1.071 483 F CB 1.484 40.394 39.000 -0.151 0.000 1.188 483 F HN 0.339 nan 8.300 nan 0.000 0.464 484 Y N 0.088 120.483 120.300 0.159 0.000 2.509 484 Y HA 0.210 4.764 4.550 0.007 0.000 0.341 484 Y C 1.391 177.340 175.900 0.081 0.000 1.038 484 Y CA -1.009 57.153 58.100 0.103 0.000 1.089 484 Y CB 1.833 40.349 38.460 0.094 0.000 1.241 484 Y HN 0.556 nan 8.280 nan 0.000 0.468 485 T N -4.646 110.034 114.554 0.210 0.000 3.118 485 T HA -0.090 4.265 4.350 0.007 0.000 0.260 485 T C 1.274 176.041 174.700 0.110 0.000 1.139 485 T CA 1.194 63.363 62.100 0.115 0.000 1.085 485 T CB -0.494 68.421 68.868 0.078 0.000 0.934 485 T HN 0.810 nan 8.240 nan 0.000 0.518 486 T N -0.226 114.420 114.554 0.153 0.000 3.051 486 T HA 0.109 4.463 4.350 0.007 0.000 0.255 486 T C 1.169 175.919 174.700 0.084 0.000 1.085 486 T CA 0.363 62.519 62.100 0.094 0.000 1.109 486 T CB -0.519 68.388 68.868 0.065 0.000 0.921 486 T HN 0.595 nan 8.240 nan 0.000 0.488 487 T N 0.085 114.722 114.554 0.137 0.000 2.874 487 T HA 0.631 4.985 4.350 0.007 0.000 0.281 487 T C 0.837 175.582 174.700 0.075 0.000 0.994 487 T CA -0.423 61.761 62.100 0.140 0.000 1.015 487 T CB 1.084 70.127 68.868 0.292 0.000 1.028 487 T HN 0.346 nan 8.240 nan 0.000 0.523 488 G N -0.021 108.774 108.800 -0.007 0.000 2.634 488 G HA2 0.394 4.358 3.960 0.007 0.000 0.255 488 G HA3 0.394 4.358 3.960 0.007 0.000 0.255 488 G C 1.239 176.119 174.900 -0.033 0.000 1.205 488 G CA -0.533 44.530 45.100 -0.061 0.000 0.884 488 G HN 1.070 nan 8.290 nan 0.000 0.549 489 I N -1.264 119.297 120.570 -0.016 0.000 2.236 489 I HA -0.130 4.044 4.170 0.007 0.000 0.249 489 I C 2.291 178.454 176.117 0.077 0.000 1.102 489 I CA 1.757 63.094 61.300 0.062 0.000 1.365 489 I CB -0.608 37.438 38.000 0.077 0.000 1.051 489 I HN 0.460 nan 8.210 nan 0.000 0.420 490 G N 0.482 109.250 108.800 -0.053 0.000 2.450 490 G HA2 -0.230 3.734 3.960 0.007 0.000 0.220 490 G HA3 -0.230 3.734 3.960 0.007 0.000 0.220 490 G C 1.164 176.152 174.900 0.147 0.000 1.130 490 G CA 0.734 45.798 45.100 -0.061 0.000 0.760 490 G HN 0.511 nan 8.290 nan 0.000 0.557 491 Y N 0.588 120.936 120.300 0.081 0.000 2.485 491 Y HA 0.348 4.902 4.550 0.007 0.000 0.260 491 Y C 1.472 177.496 175.900 0.206 0.000 1.173 491 Y CA -1.162 57.017 58.100 0.130 0.000 1.252 491 Y CB -0.383 38.150 38.460 0.122 0.000 1.123 491 Y HN 0.239 nan 8.280 nan 0.000 0.524 492 Q N 1.948 121.908 119.800 0.267 0.000 2.312 492 Q HA 0.234 4.578 4.340 0.007 0.000 0.236 492 Q C -2.342 173.573 176.000 -0.143 0.000 0.965 492 Q CA -2.049 53.807 55.803 0.087 0.000 0.894 492 Q CB 0.620 29.355 28.738 -0.005 0.000 1.225 492 Q HN -0.014 nan 8.270 nan 0.000 0.478 493 P HA 0.049 nan 4.420 nan 0.000 0.276 493 P C -1.548 175.241 177.300 -0.852 0.000 1.230 493 P CA 0.186 62.513 63.100 -1.289 0.000 0.776 493 P CB 0.402 31.052 31.700 -1.751 0.000 0.888 494 Y N 1.426 121.317 120.300 -0.681 0.000 2.338 494 Y HA 0.374 4.928 4.550 0.007 0.000 0.333 494 Y C 1.095 176.579 175.900 -0.693 0.000 0.968 494 Y CA -0.634 57.112 58.100 -0.591 0.000 1.123 494 Y CB 1.963 40.201 38.460 -0.371 0.000 1.165 494 Y HN 0.157 nan 8.280 nan 0.000 0.452 495 R N 2.169 122.083 120.500 -0.976 0.000 2.438 495 R HA 0.589 4.933 4.340 0.007 0.000 0.287 495 R C -1.105 174.647 176.300 -0.913 0.000 1.077 495 R CA -0.482 54.922 56.100 -1.161 0.000 1.034 495 R CB 0.897 29.973 30.300 -2.040 0.000 0.993 495 R HN 0.358 nan 8.270 nan 0.000 0.459 496 V N 3.592 123.195 119.914 -0.517 0.000 2.656 496 V HA 0.387 4.512 4.120 0.007 0.000 0.307 496 V C -0.536 175.351 176.094 -0.345 0.000 1.051 496 V CA -0.801 61.235 62.300 -0.439 0.000 0.893 496 V CB 2.255 33.632 31.823 -0.745 0.000 0.999 496 V HN 0.426 nan 8.190 nan 0.000 0.426 497 V N 4.798 124.699 119.914 -0.023 0.000 2.531 497 V HA 0.504 4.628 4.120 0.007 0.000 0.301 497 V C -0.443 175.605 176.094 -0.077 0.000 1.034 497 V CA -0.636 61.649 62.300 -0.024 0.000 0.865 497 V CB 2.077 34.002 31.823 0.170 0.000 0.995 497 V HN 0.598 nan 8.190 nan 0.000 0.424 498 V N 6.364 126.206 119.914 -0.121 0.000 2.370 498 V HA 0.475 4.599 4.120 0.007 0.000 0.283 498 V C -0.169 175.949 176.094 0.040 0.000 1.023 498 V CA -0.465 61.844 62.300 0.016 0.000 0.857 498 V CB 1.587 33.451 31.823 0.069 0.000 0.985 498 V HN 0.635 nan 8.190 nan 0.000 0.443 499 L N 4.150 125.392 121.223 0.031 0.000 2.272 499 L HA 0.556 4.900 4.340 0.007 0.000 0.289 499 L C 0.169 176.935 176.870 -0.173 0.000 1.032 499 L CA -0.009 54.712 54.840 -0.199 0.000 0.810 499 L CB 1.605 43.411 42.059 -0.420 0.000 1.205 499 L HN 0.556 nan 8.230 nan 0.000 0.422 500 S N 2.769 118.352 115.700 -0.196 0.000 2.454 500 S HA 0.659 5.133 4.470 0.007 0.000 0.306 500 S C -0.681 173.766 174.600 -0.256 0.000 1.100 500 S CA -0.456 57.711 58.200 -0.056 0.000 1.087 500 S CB 0.950 64.212 63.200 0.104 0.000 1.019 500 S HN 0.226 nan 8.310 nan 0.000 0.480 501 F N 1.880 121.884 119.950 0.089 0.000 2.443 501 F HA 0.443 4.974 4.527 0.006 0.000 0.335 501 F C 0.698 176.556 175.800 0.097 0.000 1.104 501 F CA -0.645 57.390 58.000 0.059 0.000 1.013 501 F CB 1.147 40.154 39.000 0.011 0.000 1.136 501 F HN 0.478 nan 8.300 nan 0.000 0.470 502 E N 4.450 124.792 120.200 0.237 0.000 2.207 502 E HA 0.252 4.606 4.350 0.007 0.000 0.250 502 E C -1.167 175.528 176.600 0.158 0.000 0.890 502 E CA -0.662 55.859 56.400 0.202 0.000 0.749 502 E CB 0.855 30.701 29.700 0.242 0.000 1.193 502 E HN 0.509 nan 8.360 nan 0.000 0.423 503 L N 4.947 126.260 121.223 0.150 0.000 2.540 503 L HA 0.075 4.419 4.340 0.007 0.000 0.276 503 L C 0.247 177.181 176.870 0.108 0.000 1.212 503 L CA 0.579 55.496 54.840 0.127 0.000 0.893 503 L CB 0.086 42.207 42.059 0.103 0.000 1.138 503 L HN 0.645 nan 8.230 nan 0.000 0.491 504 L N 5.042 126.332 121.223 0.113 0.000 2.281 504 L HA 0.224 4.569 4.340 0.007 0.000 0.285 504 L C 0.480 177.383 176.870 0.054 0.000 1.074 504 L CA -0.102 54.788 54.840 0.083 0.000 0.817 504 L CB 0.530 42.645 42.059 0.094 0.000 1.168 504 L HN 0.635 nan 8.230 nan 0.000 0.434 505 N N 1.577 120.300 118.700 0.039 0.000 2.498 505 N HA 0.327 5.071 4.740 0.007 0.000 0.287 505 N C 0.613 176.123 175.510 0.001 0.000 1.097 505 N CA -0.157 52.907 53.050 0.022 0.000 0.973 505 N CB 1.918 40.421 38.487 0.026 0.000 1.153 505 N HN 0.707 nan 8.380 nan 0.000 0.472 506 A N 2.273 125.086 122.820 -0.011 0.000 1.903 506 A HA 0.076 4.400 4.320 0.007 0.000 0.213 506 A C -0.920 176.653 177.584 -0.018 0.000 1.185 506 A CA 0.578 52.599 52.037 -0.028 0.000 0.628 506 A CB -1.162 17.816 19.000 -0.037 0.000 0.830 506 A HN 0.633 nan 8.150 nan 0.000 0.446 507 P HA 0.469 nan 4.420 nan 0.000 0.273 507 P C -0.288 177.010 177.300 -0.003 0.000 1.250 507 P CA -0.022 63.075 63.100 -0.006 0.000 0.793 507 P CB 0.571 32.270 31.700 -0.000 0.000 1.011 508 A N 0.773 123.591 122.820 -0.003 0.000 2.271 508 A HA 0.617 4.941 4.320 0.007 0.000 0.288 508 A C 0.312 177.898 177.584 0.003 0.000 1.094 508 A CA -0.219 51.817 52.037 -0.001 0.000 0.828 508 A CB 0.170 19.168 19.000 -0.003 0.000 1.091 508 A HN 0.587 nan 8.150 nan 0.000 0.493 509 T N 0.000 114.556 114.554 0.004 0.000 3.816 509 T HA 0.000 4.354 4.350 0.007 0.000 0.228 509 T CA 0.000 62.104 62.100 0.006 0.000 1.349 509 T CB 0.000 68.873 68.868 0.009 0.000 0.612 509 T HN 0.000 nan 8.240 nan 0.000 0.658