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 1qiu_1_D DATA FIRST_RESID 319 DATA SEQUENCE VSIKKSSGLN FDNTAIAINA GKGLEFDTNT SESPDINPIK TKIGSGIDYN DATA SEQUENCE ENGAMITKLG AGLSFDNSGA ITIGNKNDDK LTLWTTPDPS PNCRIHSDND DATA SEQUENCE CKFTLVLTKC GSQVLATVAA LAVSGDLSSM TGTVASVSIF LRFDQNGVLM DATA SEQUENCE ENSSLKKHYW NFRNGNSTNA NPYTNAVGFM PNLLAYPKTQ SQTAKNNIVS DATA SEQUENCE QVYLHGDKTK PMILTITLNG TSESTETSEV STYSMSFTWS WESGKYTTET DATA SEQUENCE FATNSYTFSY IAQE 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 V HA 0.000 nan 4.120 nan 0.000 0.244 319 V C 0.000 176.204 176.094 0.183 0.000 1.182 319 V CA 0.000 62.371 62.300 0.118 0.000 1.235 319 V CB 0.000 31.912 31.823 0.149 0.000 1.184 320 S N 5.462 121.252 115.700 0.150 0.000 2.536 320 S HA 0.958 5.428 4.470 -0.001 0.000 0.287 320 S C -0.751 173.905 174.600 0.093 0.000 1.101 320 S CA -0.741 57.558 58.200 0.165 0.000 0.950 320 S CB 2.506 65.764 63.200 0.098 0.000 1.056 320 S HN 1.196 nan 8.310 nan 0.000 0.481 321 I N -0.903 119.704 120.570 0.062 0.000 2.785 321 I HA 0.627 4.797 4.170 -0.001 0.000 0.302 321 I C -0.671 175.426 176.117 -0.034 0.000 1.069 321 I CA -1.149 60.109 61.300 -0.069 0.000 1.045 321 I CB 2.177 39.993 38.000 -0.306 0.000 1.236 321 I HN 0.731 nan 8.210 nan 0.000 0.429 322 K N 4.141 124.515 120.400 -0.043 0.000 2.229 322 K HA 0.293 4.613 4.320 -0.001 0.000 0.247 322 K C 0.464 177.043 176.600 -0.034 0.000 1.117 322 K CA -0.375 55.899 56.287 -0.021 0.000 1.036 322 K CB 0.556 33.047 32.500 -0.015 0.000 1.654 322 K HN 0.655 nan 8.250 nan 0.000 0.405 323 K N 0.124 120.507 120.400 -0.029 0.000 2.218 323 K HA -0.156 4.163 4.320 -0.001 0.000 0.205 323 K C 1.501 178.091 176.600 -0.015 0.000 1.046 323 K CA 1.893 58.163 56.287 -0.029 0.000 0.933 323 K CB 0.029 32.530 32.500 0.001 0.000 0.728 323 K HN 0.527 nan 8.250 nan 0.000 0.454 324 S N -0.229 115.466 115.700 -0.007 0.000 2.603 324 S HA 0.003 4.473 4.470 -0.001 0.000 0.229 324 S C 0.981 175.576 174.600 -0.009 0.000 0.972 324 S CA 0.369 58.567 58.200 -0.004 0.000 0.935 324 S CB 0.256 63.456 63.200 0.000 0.000 0.769 324 S HN -0.033 nan 8.310 nan 0.000 0.536 325 S N 0.703 116.393 115.700 -0.015 0.000 2.592 325 S HA 0.589 5.058 4.470 -0.001 0.000 0.243 325 S C 1.033 175.621 174.600 -0.020 0.000 1.160 325 S CA -0.276 57.914 58.200 -0.016 0.000 1.145 325 S CB 0.316 63.507 63.200 -0.016 0.000 0.909 325 S HN 0.882 nan 8.310 nan 0.000 0.487 326 G N 1.345 110.134 108.800 -0.018 0.000 2.184 326 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.264 326 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.264 326 G C -0.057 174.830 174.900 -0.021 0.000 0.975 326 G CA 0.128 45.219 45.100 -0.015 0.000 0.642 326 G HN 0.510 nan 8.290 nan 0.000 0.536 327 L N -0.347 120.846 121.223 -0.050 0.000 2.330 327 L HA 0.781 5.121 4.340 -0.001 0.000 0.271 327 L C 0.074 176.866 176.870 -0.129 0.000 1.013 327 L CA -1.183 53.600 54.840 -0.095 0.000 0.816 327 L CB 1.979 43.954 42.059 -0.140 0.000 1.287 327 L HN 0.152 nan 8.230 nan 0.000 0.435 328 N N 0.277 118.872 118.700 -0.175 0.000 2.825 328 N HA 0.450 5.190 4.740 -0.001 0.000 0.253 328 N C -1.779 173.592 175.510 -0.232 0.000 1.426 328 N CA -0.547 52.407 53.050 -0.159 0.000 0.851 328 N CB 1.733 40.206 38.487 -0.023 0.000 1.470 328 N HN 0.191 nan 8.380 nan 0.000 0.517 329 F N 1.017 120.976 119.950 0.016 0.000 2.385 329 F HA 0.245 4.771 4.527 -0.001 0.000 0.360 329 F C 0.755 176.562 175.800 0.010 0.000 1.122 329 F CA -0.767 57.239 58.000 0.010 0.000 1.090 329 F CB 0.838 39.842 39.000 0.007 0.000 1.150 329 F HN 0.232 nan 8.300 nan 0.000 0.472 330 D N 4.673 125.196 120.400 0.204 0.000 2.524 330 D HA 0.171 4.810 4.640 -0.001 0.000 0.222 330 D C 0.605 176.974 176.300 0.115 0.000 1.142 330 D CA 0.522 54.594 54.000 0.120 0.000 0.973 330 D CB -0.136 40.706 40.800 0.069 0.000 1.025 330 D HN 0.884 nan 8.370 nan 0.000 0.519 331 N N 1.342 120.105 118.700 0.105 0.000 3.589 331 N HA -0.240 4.499 4.740 -0.001 0.000 0.232 331 N C 0.162 175.684 175.510 0.020 0.000 0.420 331 N CA 1.974 55.052 53.050 0.047 0.000 2.324 331 N CB -0.963 37.544 38.487 0.032 0.000 1.603 331 N HN 0.318 nan 8.380 nan 0.000 0.332 332 T N -0.462 114.116 114.554 0.039 0.000 3.058 332 T HA 0.581 4.930 4.350 -0.001 0.000 0.278 332 T C -0.403 174.405 174.700 0.180 0.000 0.974 332 T CA 0.355 62.449 62.100 -0.010 0.000 0.893 332 T CB 0.867 69.702 68.868 -0.055 0.000 1.138 332 T HN 0.601 nan 8.240 nan 0.000 0.529 333 A N 1.676 124.624 122.820 0.213 0.000 2.290 333 A HA 0.711 5.030 4.320 -0.001 0.000 0.310 333 A C 0.008 177.712 177.584 0.201 0.000 1.202 333 A CA -0.593 51.552 52.037 0.181 0.000 0.837 333 A CB 0.055 19.102 19.000 0.077 0.000 1.139 333 A HN 0.483 nan 8.150 nan 0.000 0.509 334 I N 2.026 122.656 120.570 0.100 0.000 2.533 334 I HA 0.333 4.503 4.170 -0.001 0.000 0.284 334 I C 0.743 176.807 176.117 -0.090 0.000 1.109 334 I CA 0.504 61.735 61.300 -0.115 0.000 1.412 334 I CB 0.807 38.733 38.000 -0.123 0.000 1.396 334 I HN 0.708 nan 8.210 nan 0.000 0.543 335 A N 7.443 130.194 122.820 -0.116 0.000 2.498 335 A HA 0.725 5.045 4.320 -0.001 0.000 0.298 335 A C -0.632 176.936 177.584 -0.027 0.000 1.075 335 A CA -0.648 51.352 52.037 -0.062 0.000 0.714 335 A CB 1.166 20.149 19.000 -0.028 0.000 1.299 335 A HN 0.616 nan 8.150 nan 0.000 0.407 336 I N 1.794 122.393 120.570 0.048 0.000 2.441 336 I HA 0.096 4.265 4.170 -0.001 0.000 0.287 336 I C 0.649 176.885 176.117 0.198 0.000 1.049 336 I CA 0.045 61.419 61.300 0.123 0.000 1.381 336 I CB 0.940 39.066 38.000 0.210 0.000 1.409 336 I HN 0.758 nan 8.210 nan 0.000 0.523 337 N N 6.049 124.805 118.700 0.092 0.000 2.767 337 N HA 0.359 5.098 4.740 -0.001 0.000 0.238 337 N C -0.422 175.101 175.510 0.022 0.000 1.083 337 N CA -0.477 52.615 53.050 0.069 0.000 0.964 337 N CB 0.565 39.067 38.487 0.026 0.000 1.252 337 N HN 0.725 nan 8.380 nan 0.000 0.512 338 A N 2.227 125.034 122.820 -0.022 0.000 2.409 338 A HA 0.491 4.810 4.320 -0.001 0.000 0.267 338 A C 0.846 178.357 177.584 -0.122 0.000 1.127 338 A CA -0.267 51.681 52.037 -0.148 0.000 0.795 338 A CB 0.744 19.478 19.000 -0.443 0.000 1.061 338 A HN 0.698 nan 8.150 nan 0.000 0.502 339 G N 1.667 110.415 108.800 -0.087 0.000 3.227 339 G HA2 0.384 4.344 3.960 -0.001 0.000 0.171 339 G HA3 0.384 4.344 3.960 -0.001 0.000 0.171 339 G C -0.088 174.770 174.900 -0.071 0.000 1.463 339 G CA -0.710 44.351 45.100 -0.064 0.000 1.016 339 G HN 0.735 nan 8.290 nan 0.000 0.594 340 K N 0.162 120.532 120.400 -0.050 0.000 2.382 340 K HA 0.394 4.713 4.320 -0.001 0.000 0.275 340 K C 0.990 177.561 176.600 -0.049 0.000 1.009 340 K CA 0.835 57.094 56.287 -0.045 0.000 0.970 340 K CB 0.750 33.230 32.500 -0.032 0.000 0.934 340 K HN 0.902 nan 8.250 nan 0.000 0.479 341 G N 1.713 110.485 108.800 -0.047 0.000 2.166 341 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.260 341 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.260 341 G C -0.194 174.677 174.900 -0.048 0.000 0.986 341 G CA 0.138 45.214 45.100 -0.040 0.000 0.683 341 G HN 0.429 nan 8.290 nan 0.000 0.527 342 L N -0.523 120.649 121.223 -0.084 0.000 2.445 342 L HA 0.785 5.125 4.340 -0.001 0.000 0.262 342 L C -0.090 176.647 176.870 -0.222 0.000 0.974 342 L CA -0.842 53.920 54.840 -0.130 0.000 0.822 342 L CB 2.277 44.250 42.059 -0.144 0.000 1.339 342 L HN 0.530 nan 8.230 nan 0.000 0.409 343 E N 0.930 120.969 120.200 -0.267 0.000 2.449 343 E HA 0.532 4.882 4.350 -0.001 0.000 0.278 343 E C -1.795 174.582 176.600 -0.373 0.000 1.059 343 E CA -0.863 55.316 56.400 -0.368 0.000 0.854 343 E CB 1.712 31.327 29.700 -0.142 0.000 1.465 343 E HN 0.170 nan 8.360 nan 0.000 0.462 344 F N 1.241 121.198 119.950 0.011 0.000 2.411 344 F HA 0.252 4.779 4.527 0.000 0.000 0.352 344 F C 0.267 176.071 175.800 0.006 0.000 1.123 344 F CA -1.077 56.926 58.000 0.005 0.000 1.044 344 F CB 1.297 40.299 39.000 0.002 0.000 1.135 344 F HN 0.389 nan 8.300 nan 0.000 0.461 345 D N 2.626 123.142 120.400 0.193 0.000 2.357 345 D HA -0.039 4.601 4.640 -0.001 0.000 0.265 345 D C 0.762 177.113 176.300 0.086 0.000 1.334 345 D CA 0.331 54.390 54.000 0.099 0.000 0.984 345 D CB 0.593 41.423 40.800 0.051 0.000 1.077 345 D HN 0.654 nan 8.370 nan 0.000 0.514 346 T N 0.927 115.529 114.554 0.080 0.000 3.327 346 T HA 0.208 4.558 4.350 -0.001 0.000 0.241 346 T C 0.503 175.225 174.700 0.036 0.000 0.907 346 T CA -0.558 61.577 62.100 0.057 0.000 0.931 346 T CB -0.079 68.827 68.868 0.063 0.000 1.112 346 T HN 0.250 nan 8.240 nan 0.000 0.589 347 N N 0.427 119.144 118.700 0.029 0.000 2.075 347 N HA 0.052 4.792 4.740 -0.001 0.000 0.226 347 N C 0.763 176.280 175.510 0.010 0.000 1.343 347 N CA 0.258 53.320 53.050 0.020 0.000 0.881 347 N CB 0.865 39.365 38.487 0.022 0.000 1.100 347 N HN 0.670 nan 8.380 nan 0.000 0.495 348 T N -0.507 114.051 114.554 0.007 0.000 2.716 348 T HA 0.029 4.378 4.350 -0.001 0.000 0.335 348 T C 1.472 176.170 174.700 -0.002 0.000 1.081 348 T CA 0.175 62.275 62.100 -0.002 0.000 1.073 348 T CB 0.591 69.456 68.868 -0.005 0.000 0.993 348 T HN -0.048 nan 8.240 nan 0.000 0.547 349 S N 0.576 116.273 115.700 -0.005 0.000 2.469 349 S HA -0.049 4.421 4.470 -0.001 0.000 0.238 349 S C 1.331 175.928 174.600 -0.006 0.000 0.998 349 S CA 1.047 59.244 58.200 -0.005 0.000 0.957 349 S CB -0.315 62.882 63.200 -0.006 0.000 0.764 349 S HN 0.833 nan 8.310 nan 0.000 0.514 350 E N 0.780 120.975 120.200 -0.008 0.000 2.558 350 E HA 0.245 4.594 4.350 -0.001 0.000 0.205 350 E C -0.250 176.343 176.600 -0.012 0.000 1.006 350 E CA -0.209 56.185 56.400 -0.011 0.000 0.961 350 E CB 0.635 30.327 29.700 -0.015 0.000 1.044 350 E HN 0.148 nan 8.360 nan 0.000 0.465 351 S N 2.179 117.874 115.700 -0.008 0.000 2.632 351 S HA 0.204 4.674 4.470 -0.001 0.000 0.267 351 S C -1.766 172.831 174.600 -0.005 0.000 1.276 351 S CA -0.931 57.265 58.200 -0.007 0.000 0.998 351 S CB 0.657 63.859 63.200 0.003 0.000 0.953 351 S HN 0.153 nan 8.310 nan 0.000 0.547 352 P HA 0.359 nan 4.420 nan 0.000 0.227 352 P C -0.700 176.586 177.300 -0.023 0.000 1.801 352 P CA -0.081 63.015 63.100 -0.008 0.000 0.971 352 P CB 0.195 31.895 31.700 0.001 0.000 1.653 353 D N -0.174 120.208 120.400 -0.029 0.000 2.531 353 D HA 0.168 4.807 4.640 -0.001 0.000 0.263 353 D C 0.835 177.100 176.300 -0.058 0.000 1.057 353 D CA 0.421 54.396 54.000 -0.041 0.000 0.909 353 D CB 1.030 41.812 40.800 -0.029 0.000 1.236 353 D HN 0.286 nan 8.370 nan 0.000 0.494 354 I N 2.932 123.473 120.570 -0.048 0.000 2.523 354 I HA 0.156 4.326 4.170 -0.001 0.000 0.281 354 I C -0.746 175.340 176.117 -0.052 0.000 1.126 354 I CA -0.435 60.832 61.300 -0.055 0.000 1.187 354 I CB 0.249 38.227 38.000 -0.037 0.000 1.478 354 I HN -0.308 nan 8.210 nan 0.000 0.522 355 N N 6.968 125.618 118.700 -0.082 0.000 2.419 355 N HA 0.367 5.107 4.740 -0.001 0.000 0.264 355 N C -2.261 173.229 175.510 -0.035 0.000 1.031 355 N CA -1.145 51.877 53.050 -0.047 0.000 0.951 355 N CB 1.094 39.554 38.487 -0.045 0.000 1.101 355 N HN 0.282 nan 8.380 nan 0.000 0.488 356 P HA 0.289 nan 4.420 nan 0.000 0.277 356 P C -0.345 177.086 177.300 0.218 0.000 1.271 356 P CA -0.537 62.605 63.100 0.071 0.000 0.795 356 P CB 1.498 33.218 31.700 0.033 0.000 1.101 357 I N 0.774 121.477 120.570 0.222 0.000 2.328 357 I HA 0.240 4.410 4.170 -0.001 0.000 0.287 357 I C -0.113 176.054 176.117 0.085 0.000 1.012 357 I CA -0.809 60.644 61.300 0.255 0.000 1.195 357 I CB 0.395 38.560 38.000 0.276 0.000 1.350 357 I HN 0.346 nan 8.210 nan 0.000 0.464 358 K N 4.414 124.842 120.400 0.047 0.000 2.295 358 K HA 0.589 4.908 4.320 -0.001 0.000 0.239 358 K C -0.268 176.352 176.600 0.034 0.000 0.991 358 K CA -0.694 55.605 56.287 0.020 0.000 0.845 358 K CB 1.074 33.565 32.500 -0.016 0.000 1.197 358 K HN 0.459 nan 8.250 nan 0.000 0.441 359 T N -1.091 113.518 114.554 0.093 0.000 2.926 359 T HA 0.096 4.446 4.350 -0.001 0.000 0.307 359 T C -0.145 174.618 174.700 0.106 0.000 1.059 359 T CA -0.638 61.517 62.100 0.091 0.000 1.122 359 T CB 0.418 69.359 68.868 0.123 0.000 0.972 359 T HN 0.611 nan 8.240 nan 0.000 0.545 360 K N 3.144 123.559 120.400 0.026 0.000 2.266 360 K HA 0.429 4.748 4.320 -0.001 0.000 0.274 360 K C 0.023 176.615 176.600 -0.013 0.000 1.090 360 K CA -0.803 55.490 56.287 0.010 0.000 0.925 360 K CB -0.021 32.462 32.500 -0.029 0.000 1.225 360 K HN 0.754 nan 8.250 nan 0.000 0.458 361 I N -0.084 120.467 120.570 -0.031 0.000 2.822 361 I HA 0.792 4.962 4.170 -0.001 0.000 0.312 361 I C 0.080 176.148 176.117 -0.081 0.000 1.011 361 I CA -0.772 60.470 61.300 -0.096 0.000 1.105 361 I CB 2.114 39.972 38.000 -0.236 0.000 1.291 361 I HN 0.556 nan 8.210 nan 0.000 0.474 362 G N 1.541 110.291 108.800 -0.083 0.000 3.085 362 G HA2 0.399 4.359 3.960 -0.001 0.000 0.264 362 G HA3 0.399 4.359 3.960 -0.001 0.000 0.264 362 G C -1.078 173.783 174.900 -0.066 0.000 1.206 362 G CA -0.748 44.315 45.100 -0.061 0.000 0.809 362 G HN 0.675 nan 8.290 nan 0.000 0.592 363 S N -0.330 115.341 115.700 -0.048 0.000 2.573 363 S HA 0.352 4.821 4.470 -0.001 0.000 0.297 363 S C 1.458 176.028 174.600 -0.049 0.000 1.280 363 S CA 1.497 59.671 58.200 -0.045 0.000 1.061 363 S CB 0.592 63.770 63.200 -0.035 0.000 0.812 363 S HN 2.212 nan 8.310 nan 0.000 0.500 364 G N 1.882 110.653 108.800 -0.047 0.000 2.217 364 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.246 364 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.246 364 G C 0.005 174.879 174.900 -0.043 0.000 0.990 364 G CA 0.121 45.195 45.100 -0.042 0.000 0.627 364 G HN 0.646 nan 8.290 nan 0.000 0.522 365 I N 0.294 120.821 120.570 -0.072 0.000 2.689 365 I HA 0.708 4.877 4.170 -0.001 0.000 0.299 365 I C -0.669 175.350 176.117 -0.163 0.000 1.059 365 I CA -0.902 60.336 61.300 -0.104 0.000 1.055 365 I CB 2.245 40.167 38.000 -0.131 0.000 1.243 365 I HN 0.020 nan 8.210 nan 0.000 0.425 366 D N 1.550 121.845 120.400 -0.176 0.000 2.610 366 D HA 0.451 5.090 4.640 -0.001 0.000 0.271 366 D C -1.644 174.515 176.300 -0.235 0.000 1.174 366 D CA -0.251 53.628 54.000 -0.202 0.000 0.949 366 D CB 1.813 42.582 40.800 -0.051 0.000 1.430 366 D HN 0.152 nan 8.370 nan 0.000 0.467 367 Y N 1.346 121.653 120.300 0.012 0.000 2.335 367 Y HA 0.315 4.865 4.550 -0.000 0.000 0.339 367 Y C 0.893 176.795 175.900 0.004 0.000 0.987 367 Y CA -0.879 57.224 58.100 0.005 0.000 1.140 367 Y CB 0.587 39.049 38.460 0.004 0.000 1.173 367 Y HN 0.249 nan 8.280 nan 0.000 0.486 368 N N 1.923 120.728 118.700 0.175 0.000 2.231 368 N HA -0.093 4.647 4.740 -0.001 0.000 0.223 368 N C 1.008 176.565 175.510 0.078 0.000 1.329 368 N CA 0.370 53.472 53.050 0.086 0.000 0.889 368 N CB 0.789 39.305 38.487 0.048 0.000 1.125 368 N HN 0.618 nan 8.380 nan 0.000 0.447 369 E N 0.368 120.595 120.200 0.044 0.000 2.152 369 E HA -0.145 4.205 4.350 -0.001 0.000 0.192 369 E C 0.935 177.544 176.600 0.014 0.000 0.983 369 E CA 0.578 56.995 56.400 0.030 0.000 0.818 369 E CB -0.421 29.291 29.700 0.021 0.000 0.758 369 E HN 0.636 nan 8.360 nan 0.000 0.467 370 N N 0.216 118.923 118.700 0.011 0.000 2.571 370 N HA -0.101 4.638 4.740 -0.001 0.000 0.189 370 N C 0.788 176.295 175.510 -0.005 0.000 1.154 370 N CA 0.775 53.825 53.050 -0.000 0.000 0.907 370 N CB 0.226 38.711 38.487 -0.003 0.000 0.977 370 N HN 0.208 nan 8.380 nan 0.000 0.449 371 G N -0.256 108.545 108.800 0.003 0.000 2.179 371 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.260 371 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.260 371 G C 0.156 175.076 174.900 0.033 0.000 0.977 371 G CA 0.311 45.392 45.100 -0.032 0.000 0.641 371 G HN 0.632 nan 8.290 nan 0.000 0.533 372 A N -0.113 122.751 122.820 0.075 0.000 2.257 372 A HA 0.850 5.169 4.320 -0.001 0.000 0.289 372 A C 0.554 178.244 177.584 0.177 0.000 1.095 372 A CA -0.076 52.018 52.037 0.095 0.000 0.836 372 A CB 0.475 19.494 19.000 0.031 0.000 1.111 372 A HN 0.511 nan 8.150 nan 0.000 0.497 373 M N 1.267 120.942 119.600 0.124 0.000 2.264 373 M HA 0.495 4.975 4.480 -0.001 0.000 0.352 373 M C -0.442 175.854 176.300 -0.007 0.000 1.173 373 M CA 0.049 55.382 55.300 0.055 0.000 1.075 373 M CB 0.769 33.382 32.600 0.021 0.000 1.621 373 M HN 0.655 nan 8.290 nan 0.000 0.457 374 I N -0.890 119.663 120.570 -0.027 0.000 2.969 374 I HA 0.615 4.785 4.170 -0.001 0.000 0.307 374 I C -0.216 175.920 176.117 0.033 0.000 1.149 374 I CA -0.977 60.312 61.300 -0.019 0.000 1.008 374 I CB 2.332 40.312 38.000 -0.033 0.000 1.232 374 I HN 0.612 nan 8.210 nan 0.000 0.435 375 T N 0.258 114.886 114.554 0.123 0.000 2.761 375 T HA 0.235 4.585 4.350 -0.001 0.000 0.296 375 T C -0.119 174.685 174.700 0.173 0.000 0.934 375 T CA -0.633 61.546 62.100 0.132 0.000 1.091 375 T CB 0.751 69.715 68.868 0.161 0.000 0.896 375 T HN 0.737 nan 8.240 nan 0.000 0.515 376 K N 4.302 124.736 120.400 0.058 0.000 2.336 376 K HA 0.230 4.549 4.320 -0.001 0.000 0.290 376 K C -0.468 176.114 176.600 -0.029 0.000 1.067 376 K CA -0.405 55.900 56.287 0.029 0.000 0.962 376 K CB -0.055 32.439 32.500 -0.010 0.000 1.008 376 K HN 0.644 nan 8.250 nan 0.000 0.467 377 L N 4.062 125.235 121.223 -0.083 0.000 2.276 377 L HA 0.362 4.701 4.340 -0.001 0.000 0.286 377 L C 0.952 177.732 176.870 -0.150 0.000 1.061 377 L CA -0.622 54.104 54.840 -0.190 0.000 0.807 377 L CB 1.485 43.285 42.059 -0.431 0.000 1.177 377 L HN 0.796 nan 8.230 nan 0.000 0.429 378 G N 1.621 110.339 108.800 -0.137 0.000 2.782 378 G HA2 0.602 4.561 3.960 -0.001 0.000 0.201 378 G HA3 0.602 4.561 3.960 -0.001 0.000 0.201 378 G C -0.374 174.438 174.900 -0.146 0.000 1.374 378 G CA -0.399 44.628 45.100 -0.122 0.000 1.039 378 G HN 0.721 nan 8.290 nan 0.000 0.576 379 A N -1.516 121.215 122.820 -0.148 0.000 2.546 379 A HA 0.477 4.797 4.320 -0.001 0.000 0.243 379 A C 1.568 179.052 177.584 -0.168 0.000 1.063 379 A CA 1.515 53.449 52.037 -0.173 0.000 0.757 379 A CB -0.620 18.261 19.000 -0.198 0.000 0.991 379 A HN 2.514 nan 8.150 nan 0.000 0.503 380 G N 1.001 109.699 108.800 -0.170 0.000 2.268 380 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.240 380 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.240 380 G C 0.111 174.919 174.900 -0.153 0.000 1.010 380 G CA 0.440 45.445 45.100 -0.157 0.000 0.618 380 G HN 0.910 nan 8.290 nan 0.000 0.516 381 L N 0.611 121.730 121.223 -0.174 0.000 2.303 381 L HA 0.861 5.200 4.340 -0.001 0.000 0.266 381 L C 0.514 177.228 176.870 -0.261 0.000 1.011 381 L CA -0.342 54.377 54.840 -0.201 0.000 0.818 381 L CB 2.240 44.172 42.059 -0.212 0.000 1.326 381 L HN 0.680 nan 8.230 nan 0.000 0.435 382 S N -0.629 114.885 115.700 -0.311 0.000 2.615 382 S HA 0.617 5.087 4.470 -0.001 0.000 0.268 382 S C -1.331 173.042 174.600 -0.378 0.000 1.146 382 S CA -0.903 57.067 58.200 -0.383 0.000 0.818 382 S CB 0.981 64.069 63.200 -0.186 0.000 1.111 382 S HN 0.214 nan 8.310 nan 0.000 0.465 383 F N 2.515 122.448 119.950 -0.027 0.000 2.379 383 F HA 0.538 5.065 4.527 -0.001 0.000 0.332 383 F C 1.125 176.913 175.800 -0.020 0.000 1.096 383 F CA -0.564 57.422 58.000 -0.023 0.000 1.105 383 F CB 0.844 39.833 39.000 -0.019 0.000 1.189 383 F HN 0.803 nan 8.300 nan 0.000 0.515 384 D N 0.459 120.969 120.400 0.184 0.000 2.560 384 D HA 0.135 4.775 4.640 -0.001 0.000 0.277 384 D C 0.503 176.849 176.300 0.076 0.000 1.194 384 D CA -0.367 53.687 54.000 0.091 0.000 1.092 384 D CB 0.085 40.918 40.800 0.054 0.000 1.169 384 D HN 0.284 nan 8.370 nan 0.000 0.607 385 N N 0.043 118.768 118.700 0.042 0.000 2.069 385 N HA -0.137 4.603 4.740 -0.001 0.000 0.191 385 N C 1.917 177.436 175.510 0.015 0.000 1.031 385 N CA 1.379 54.443 53.050 0.024 0.000 0.852 385 N CB -0.554 37.941 38.487 0.014 0.000 1.018 385 N HN 0.349 nan 8.380 nan 0.000 0.423 386 S N -0.651 115.059 115.700 0.016 0.000 2.368 386 S HA 0.059 4.528 4.470 -0.001 0.000 0.225 386 S C 1.680 176.273 174.600 -0.011 0.000 1.030 386 S CA 1.448 59.650 58.200 0.003 0.000 0.999 386 S CB -0.149 63.056 63.200 0.009 0.000 0.844 386 S HN 0.687 nan 8.310 nan 0.000 0.459 387 G N 0.339 109.149 108.800 0.017 0.000 2.273 387 G HA2 0.081 4.040 3.960 -0.001 0.000 0.162 387 G HA3 0.081 4.040 3.960 -0.001 0.000 0.162 387 G C 0.064 175.020 174.900 0.094 0.000 1.006 387 G CA -0.207 44.875 45.100 -0.030 0.000 0.704 387 G HN 0.779 nan 8.290 nan 0.000 0.487 388 A N 0.335 123.223 122.820 0.114 0.000 2.386 388 A HA 0.687 5.007 4.320 -0.001 0.000 0.248 388 A C 0.626 178.331 177.584 0.201 0.000 1.082 388 A CA 0.027 52.142 52.037 0.129 0.000 0.789 388 A CB 0.186 19.223 19.000 0.063 0.000 1.025 388 A HN 0.765 nan 8.150 nan 0.000 0.490 389 I N 1.825 122.483 120.570 0.146 0.000 2.416 389 I HA 0.329 4.499 4.170 -0.001 0.000 0.288 389 I C 0.714 176.823 176.117 -0.013 0.000 1.051 389 I CA 0.062 61.388 61.300 0.043 0.000 1.375 389 I CB 0.743 38.742 38.000 -0.001 0.000 1.407 389 I HN 0.786 nan 8.210 nan 0.000 0.516 390 T N 3.469 117.991 114.554 -0.053 0.000 2.887 390 T HA 0.650 5.000 4.350 -0.001 0.000 0.292 390 T C -0.294 174.355 174.700 -0.085 0.000 1.087 390 T CA -0.881 61.188 62.100 -0.052 0.000 1.009 390 T CB 1.779 70.628 68.868 -0.031 0.000 1.203 390 T HN 0.275 nan 8.240 nan 0.000 0.518 391 I N 1.246 121.772 120.570 -0.074 0.000 2.519 391 I HA 0.585 4.755 4.170 -0.001 0.000 0.287 391 I C 0.983 177.049 176.117 -0.085 0.000 1.047 391 I CA 0.304 61.553 61.300 -0.087 0.000 1.381 391 I CB 0.810 38.764 38.000 -0.076 0.000 1.417 391 I HN 1.245 nan 8.210 nan 0.000 0.540 392 G N 4.780 113.519 108.800 -0.101 0.000 2.528 392 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.681 392 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.681 392 G C -1.210 173.627 174.900 -0.106 0.000 1.340 392 G CA -0.893 44.150 45.100 -0.095 0.000 0.855 392 G HN 0.598 nan 8.290 nan 0.000 0.649 393 N N 0.828 119.466 118.700 -0.105 0.000 2.722 393 N HA 0.141 4.880 4.740 -0.001 0.000 0.242 393 N C -0.231 175.228 175.510 -0.085 0.000 1.398 393 N CA -0.500 52.487 53.050 -0.105 0.000 0.755 393 N CB 1.224 39.634 38.487 -0.129 0.000 1.268 393 N HN 0.563 nan 8.380 nan 0.000 0.522 394 K N 1.813 122.178 120.400 -0.059 0.000 2.484 394 K HA 0.019 4.338 4.320 -0.001 0.000 0.280 394 K C 0.294 176.875 176.600 -0.032 0.000 1.013 394 K CA 0.319 56.584 56.287 -0.037 0.000 1.029 394 K CB 0.467 32.956 32.500 -0.018 0.000 0.902 394 K HN 0.475 nan 8.250 nan 0.000 0.481 395 N N 0.622 119.308 118.700 -0.023 0.000 1.464 395 N HA -0.227 4.513 4.740 -0.001 0.000 0.195 395 N C -0.673 174.816 175.510 -0.034 0.000 0.878 395 N CA 0.587 53.632 53.050 -0.009 0.000 1.175 395 N CB -1.036 37.451 38.487 -0.001 0.000 1.549 395 N HN 0.773 nan 8.380 nan 0.000 0.435 396 D N 2.580 122.961 120.400 -0.032 0.000 2.479 396 D HA 0.164 4.804 4.640 -0.001 0.000 0.257 396 D C -0.699 175.539 176.300 -0.104 0.000 1.230 396 D CA 0.881 54.850 54.000 -0.051 0.000 0.912 396 D CB -0.289 40.486 40.800 -0.042 0.000 1.130 396 D HN 0.406 nan 8.370 nan 0.000 0.515 397 D N 3.111 123.425 120.400 -0.142 0.000 2.330 397 D HA 0.132 4.772 4.640 -0.001 0.000 0.249 397 D C -0.184 175.956 176.300 -0.266 0.000 1.306 397 D CA -0.560 53.319 54.000 -0.202 0.000 0.956 397 D CB 0.493 41.159 40.800 -0.223 0.000 1.261 397 D HN 0.152 nan 8.370 nan 0.000 0.544 398 K N 2.599 122.786 120.400 -0.355 0.000 2.504 398 K HA 0.239 4.559 4.320 -0.001 0.000 0.199 398 K C 0.962 177.301 176.600 -0.434 0.000 1.028 398 K CA 0.154 56.027 56.287 -0.690 0.000 1.164 398 K CB 0.518 32.514 32.500 -0.840 0.000 0.877 398 K HN 0.481 nan 8.250 nan 0.000 0.508 399 L N 0.255 121.359 121.223 -0.197 0.000 2.728 399 L HA 0.129 4.469 4.340 -0.001 0.000 0.238 399 L C -0.113 176.835 176.870 0.130 0.000 1.143 399 L CA 0.268 55.080 54.840 -0.048 0.000 0.937 399 L CB 0.701 42.669 42.059 -0.152 0.000 1.225 399 L HN -0.020 nan 8.230 nan 0.000 0.507 400 T N 1.106 115.669 114.554 0.014 0.000 2.881 400 T HA 0.499 4.849 4.350 -0.001 0.000 0.290 400 T C -1.145 173.346 174.700 -0.348 0.000 1.000 400 T CA -0.310 61.699 62.100 -0.152 0.000 0.978 400 T CB 2.739 71.330 68.868 -0.462 0.000 0.997 400 T HN -0.164 nan 8.240 nan 0.000 0.443 401 L N 5.632 126.522 121.223 -0.554 0.000 2.356 401 L HA 0.931 5.270 4.340 -0.001 0.000 0.277 401 L C -1.678 174.855 176.870 -0.562 0.000 0.996 401 L CA -0.237 54.074 54.840 -0.882 0.000 0.822 401 L CB 0.949 42.071 42.059 -1.563 0.000 1.256 401 L HN 0.826 nan 8.230 nan 0.000 0.413 402 W N 2.452 123.320 121.300 -0.720 0.000 2.874 402 W HA 0.553 5.213 4.660 -0.001 0.000 0.403 402 W C -0.177 176.260 176.519 -0.137 0.000 1.144 402 W CA -0.325 56.806 57.345 -0.355 0.000 1.175 402 W CB 0.111 29.503 29.460 -0.114 0.000 1.483 402 W HN 0.502 nan 8.180 nan 0.000 0.591 403 T N -1.529 113.187 114.554 0.271 0.000 3.069 403 T HA 0.391 4.741 4.350 -0.001 0.000 0.252 403 T C 0.582 175.117 174.700 -0.275 0.000 1.053 403 T CA 0.901 63.113 62.100 0.186 0.000 0.964 403 T CB -0.896 68.108 68.868 0.227 0.000 1.005 403 T HN 1.742 nan 8.240 nan 0.000 0.532 404 T N -1.006 112.916 114.554 -1.054 0.000 0.541 404 T HA -0.065 4.285 4.350 -0.001 0.000 0.774 404 T C -2.321 171.703 174.700 -1.126 0.000 0.992 404 T CA -0.217 60.954 62.100 -1.548 0.000 4.077 404 T CB -1.590 66.876 68.868 -0.671 0.000 2.303 404 T HN 0.120 nan 8.240 nan 0.000 0.398 405 P HA 0.039 nan 4.420 nan 0.000 0.223 405 P C 0.257 177.361 177.300 -0.327 0.000 1.144 405 P CA 1.934 64.697 63.100 -0.562 0.000 0.783 405 P CB -0.183 31.277 31.700 -0.400 0.000 0.771 406 D N -1.358 118.847 120.400 -0.325 0.000 2.735 406 D HA 0.179 4.819 4.640 -0.001 0.000 0.291 406 D C -2.588 173.590 176.300 -0.204 0.000 1.205 406 D CA -1.875 51.998 54.000 -0.212 0.000 0.777 406 D CB 0.199 40.899 40.800 -0.167 0.000 1.234 406 D HN 0.139 nan 8.370 nan 0.000 0.520 407 P HA 0.104 nan 4.420 nan 0.000 0.269 407 P C 0.190 177.432 177.300 -0.096 0.000 1.215 407 P CA -0.045 62.968 63.100 -0.145 0.000 0.780 407 P CB 1.269 32.929 31.700 -0.067 0.000 0.898 408 S N 2.226 117.871 115.700 -0.091 0.000 2.652 408 S HA 0.314 4.783 4.470 -0.001 0.000 0.267 408 S C -2.246 172.357 174.600 0.005 0.000 1.201 408 S CA -1.110 57.061 58.200 -0.048 0.000 0.996 408 S CB -0.811 62.361 63.200 -0.047 0.000 1.054 408 S HN 0.424 nan 8.310 nan 0.000 0.561 409 P HA 0.080 nan 4.420 nan 0.000 0.256 409 P C -0.146 177.194 177.300 0.067 0.000 1.189 409 P CA 0.387 63.511 63.100 0.041 0.000 0.808 409 P CB -0.132 31.589 31.700 0.035 0.000 0.793 410 N N 1.759 120.509 118.700 0.084 0.000 2.194 410 N HA 0.095 4.835 4.740 -0.001 0.000 0.231 410 N C -0.909 174.647 175.510 0.077 0.000 1.247 410 N CA -0.212 52.904 53.050 0.111 0.000 0.884 410 N CB -0.237 38.346 38.487 0.159 0.000 1.146 410 N HN 0.232 nan 8.380 nan 0.000 0.516 411 C N 0.457 119.783 119.300 0.044 0.000 2.888 411 C HA 0.652 5.112 4.460 -0.001 0.000 0.308 411 C C -1.163 173.797 174.990 -0.049 0.000 1.213 411 C CA -0.838 58.163 59.018 -0.029 0.000 1.461 411 C CB 1.559 29.291 27.740 -0.013 0.000 1.934 411 C HN 0.475 nan 8.230 nan 0.000 0.474 412 R N 4.562 124.991 120.500 -0.117 0.000 2.360 412 R HA 0.600 4.939 4.340 -0.001 0.000 0.318 412 R C -0.101 176.136 176.300 -0.105 0.000 0.950 412 R CA -0.433 55.613 56.100 -0.091 0.000 0.837 412 R CB 0.764 31.004 30.300 -0.099 0.000 1.165 412 R HN 0.874 nan 8.270 nan 0.000 0.458 413 I N 1.897 122.452 120.570 -0.026 0.000 2.899 413 I HA 0.022 4.192 4.170 -0.001 0.000 0.257 413 I C 1.368 177.537 176.117 0.086 0.000 1.115 413 I CA 0.212 61.518 61.300 0.010 0.000 1.451 413 I CB 0.034 38.044 38.000 0.018 0.000 1.251 413 I HN 0.702 nan 8.210 nan 0.000 0.456 414 H N 0.267 119.331 119.070 -0.010 0.000 2.326 414 H HA 0.239 4.794 4.556 -0.001 0.000 0.272 414 H C 0.860 176.189 175.328 0.002 0.000 0.949 414 H CA 0.552 56.600 56.048 0.001 0.000 1.175 414 H CB 0.537 30.301 29.762 0.003 0.000 1.462 414 H HN 0.214 nan 8.280 nan 0.000 0.514 415 S N -0.235 115.446 115.700 -0.031 0.000 2.677 415 S HA 0.350 4.820 4.470 -0.001 0.000 0.304 415 S C -0.843 173.738 174.600 -0.031 0.000 1.108 415 S CA -1.035 57.113 58.200 -0.086 0.000 0.944 415 S CB 1.971 65.158 63.200 -0.022 0.000 1.127 415 S HN 0.210 nan 8.310 nan 0.000 0.511 416 D N 1.209 121.589 120.400 -0.034 0.000 2.455 416 D HA 0.142 4.782 4.640 -0.001 0.000 0.241 416 D C 0.228 176.528 176.300 -0.000 0.000 1.138 416 D CA 0.878 54.866 54.000 -0.021 0.000 0.877 416 D CB -0.362 40.427 40.800 -0.018 0.000 1.187 416 D HN 0.771 nan 8.370 nan 0.000 0.451 417 N N 1.094 119.795 118.700 0.002 0.000 2.708 417 N HA -0.224 4.516 4.740 -0.001 0.000 0.249 417 N C -0.139 175.387 175.510 0.028 0.000 1.097 417 N CA 0.647 53.708 53.050 0.019 0.000 0.710 417 N CB -0.536 37.967 38.487 0.026 0.000 1.032 417 N HN 0.487 nan 8.380 nan 0.000 0.551 418 D N -1.122 119.296 120.400 0.030 0.000 2.340 418 D HA 0.118 4.758 4.640 -0.001 0.000 0.220 418 D C 0.498 176.831 176.300 0.055 0.000 1.039 418 D CA -0.006 54.022 54.000 0.046 0.000 0.866 418 D CB 0.069 40.906 40.800 0.062 0.000 0.913 418 D HN 0.381 nan 8.370 nan 0.000 0.523 419 C N -0.037 119.295 119.300 0.053 0.000 2.994 419 C HA 0.594 5.054 4.460 -0.001 0.000 0.305 419 C C -1.467 173.573 174.990 0.083 0.000 1.251 419 C CA -0.934 58.130 59.018 0.076 0.000 1.478 419 C CB 1.290 29.086 27.740 0.092 0.000 1.922 419 C HN 0.075 nan 8.230 nan 0.000 0.472 420 K N 3.236 123.688 120.400 0.086 0.000 2.334 420 K HA 0.438 4.757 4.320 -0.001 0.000 0.265 420 K C -1.436 175.244 176.600 0.134 0.000 1.039 420 K CA -0.136 56.197 56.287 0.076 0.000 0.920 420 K CB 1.228 33.737 32.500 0.016 0.000 1.160 420 K HN 0.556 nan 8.250 nan 0.000 0.451 421 F N 2.294 122.238 119.950 -0.011 0.000 2.411 421 F HA 0.267 4.794 4.527 -0.001 0.000 0.352 421 F C -0.388 175.414 175.800 0.002 0.000 1.123 421 F CA -0.312 57.682 58.000 -0.009 0.000 1.044 421 F CB 1.318 40.309 39.000 -0.016 0.000 1.135 421 F HN 0.240 nan 8.300 nan 0.000 0.461 422 T N 7.836 122.086 114.554 -0.506 0.000 2.758 422 T HA 0.588 4.938 4.350 -0.001 0.000 0.285 422 T C -1.428 172.946 174.700 -0.544 0.000 0.981 422 T CA -0.416 61.453 62.100 -0.385 0.000 0.965 422 T CB 1.023 69.760 68.868 -0.218 0.000 0.927 422 T HN 0.505 nan 8.240 nan 0.000 0.448 423 L N 4.881 125.954 121.223 -0.251 0.000 2.476 423 L HA 0.685 5.025 4.340 -0.001 0.000 0.269 423 L C -1.491 175.542 176.870 0.272 0.000 0.965 423 L CA -0.598 54.222 54.840 -0.034 0.000 0.845 423 L CB 1.829 43.908 42.059 0.035 0.000 1.259 423 L HN 0.442 nan 8.230 nan 0.000 0.403 424 V N 6.348 126.407 119.914 0.241 0.000 2.407 424 V HA 0.475 4.595 4.120 -0.001 0.000 0.291 424 V C -0.282 175.937 176.094 0.208 0.000 1.018 424 V CA -0.500 61.976 62.300 0.294 0.000 0.842 424 V CB 1.632 33.641 31.823 0.311 0.000 0.996 424 V HN 0.583 nan 8.190 nan 0.000 0.426 425 L N 4.468 125.814 121.223 0.204 0.000 2.276 425 L HA 0.528 4.868 4.340 -0.001 0.000 0.286 425 L C 0.070 177.056 176.870 0.193 0.000 1.024 425 L CA -0.063 54.906 54.840 0.213 0.000 0.826 425 L CB 1.545 43.818 42.059 0.357 0.000 1.211 425 L HN 0.554 nan 8.230 nan 0.000 0.422 426 T N 2.874 117.480 114.554 0.087 0.000 2.772 426 T HA 0.189 4.539 4.350 -0.001 0.000 0.288 426 T C -0.024 174.648 174.700 -0.046 0.000 0.994 426 T CA -0.525 61.598 62.100 0.038 0.000 0.951 426 T CB 1.394 70.236 68.868 -0.043 0.000 0.933 426 T HN 0.375 nan 8.240 nan 0.000 0.447 427 K N 2.211 122.549 120.400 -0.102 0.000 2.383 427 K HA 0.237 4.557 4.320 -0.001 0.000 0.286 427 K C -0.585 175.877 176.600 -0.231 0.000 1.051 427 K CA -0.305 55.791 56.287 -0.319 0.000 0.974 427 K CB 0.107 32.237 32.500 -0.617 0.000 0.968 427 K HN 0.614 nan 8.250 nan 0.000 0.475 428 C N 5.111 124.281 119.300 -0.217 0.000 2.987 428 C HA 0.429 4.888 4.460 -0.001 0.000 0.262 428 C C 0.895 175.789 174.990 -0.160 0.000 1.531 428 C CA -0.156 58.763 59.018 -0.165 0.000 1.571 428 C CB -1.011 26.645 27.740 -0.139 0.000 2.381 428 C HN 1.212 nan 8.230 nan 0.000 0.519 429 G N 2.643 111.335 108.800 -0.180 0.000 2.543 429 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.286 429 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.286 429 G C 1.362 176.170 174.900 -0.154 0.000 1.153 429 G CA 0.747 45.754 45.100 -0.154 0.000 0.968 429 G HN 0.981 nan 8.290 nan 0.000 0.544 430 S N 0.478 116.110 115.700 -0.113 0.000 2.507 430 S HA 0.224 4.693 4.470 -0.001 0.000 0.235 430 S C 0.989 175.533 174.600 -0.093 0.000 0.988 430 S CA 2.001 60.147 58.200 -0.089 0.000 0.944 430 S CB 0.036 63.202 63.200 -0.058 0.000 0.762 430 S HN 0.821 nan 8.310 nan 0.000 0.526 431 Q N -0.342 119.378 119.800 -0.134 0.000 2.496 431 Q HA 0.706 5.046 4.340 -0.001 0.000 0.286 431 Q C -1.678 174.143 176.000 -0.298 0.000 1.103 431 Q CA -0.961 54.734 55.803 -0.179 0.000 0.813 431 Q CB 2.522 31.184 28.738 -0.127 0.000 1.444 431 Q HN 0.086 nan 8.270 nan 0.000 0.443 432 V N 1.968 121.584 119.914 -0.497 0.000 2.444 432 V HA 0.302 4.422 4.120 -0.001 0.000 0.294 432 V C -1.023 174.796 176.094 -0.458 0.000 1.022 432 V CA -0.699 61.288 62.300 -0.522 0.000 0.850 432 V CB 1.572 32.951 31.823 -0.739 0.000 0.992 432 V HN 0.521 nan 8.190 nan 0.000 0.426 433 L N 5.596 126.655 121.223 -0.273 0.000 2.292 433 L HA 0.890 5.229 4.340 -0.001 0.000 0.284 433 L C 0.113 176.844 176.870 -0.233 0.000 1.065 433 L CA 0.361 55.065 54.840 -0.227 0.000 0.806 433 L CB 0.929 42.900 42.059 -0.145 0.000 1.175 433 L HN 0.785 nan 8.230 nan 0.000 0.431 434 A N 2.999 125.605 122.820 -0.358 0.000 2.527 434 A HA 0.813 5.133 4.320 -0.001 0.000 0.293 434 A C -0.803 176.624 177.584 -0.262 0.000 1.117 434 A CA -0.329 51.503 52.037 -0.342 0.000 0.723 434 A CB 1.821 20.482 19.000 -0.565 0.000 1.313 434 A HN 0.689 nan 8.150 nan 0.000 0.411 435 T N -0.365 114.166 114.554 -0.038 0.000 2.933 435 T HA 0.617 4.967 4.350 -0.001 0.000 0.305 435 T C -1.762 173.035 174.700 0.162 0.000 1.092 435 T CA -0.242 61.911 62.100 0.089 0.000 1.008 435 T CB 1.235 70.140 68.868 0.062 0.000 1.102 435 T HN 1.938 nan 8.240 nan 0.000 0.469 436 V N 2.898 122.964 119.914 0.253 0.000 3.049 436 V HA 1.001 5.120 4.120 -0.001 0.000 0.309 436 V C -1.423 174.739 176.094 0.113 0.000 1.148 436 V CA -0.065 62.298 62.300 0.106 0.000 0.990 436 V CB 1.781 33.700 31.823 0.160 0.000 1.039 436 V HN 1.447 nan 8.190 nan 0.000 0.430 437 A N 4.101 126.880 122.820 -0.069 0.000 2.589 437 A HA 1.016 5.335 4.320 -0.001 0.000 0.296 437 A C -0.846 176.670 177.584 -0.112 0.000 1.062 437 A CA -0.062 51.952 52.037 -0.039 0.000 0.686 437 A CB 1.677 20.645 19.000 -0.053 0.000 1.282 437 A HN 2.295 nan 8.150 nan 0.000 0.404 438 A N 0.545 123.274 122.820 -0.150 0.000 2.401 438 A HA 0.890 5.210 4.320 -0.001 0.000 0.310 438 A C -1.545 175.909 177.584 -0.216 0.000 1.075 438 A CA -0.521 51.463 52.037 -0.088 0.000 0.746 438 A CB 1.576 20.565 19.000 -0.019 0.000 1.277 438 A HN 2.029 nan 8.150 nan 0.000 0.425 439 L N 1.337 122.519 121.223 -0.068 0.000 2.516 439 L HA 0.730 5.070 4.340 -0.001 0.000 0.267 439 L C 0.004 176.891 176.870 0.028 0.000 0.957 439 L CA -0.029 54.764 54.840 -0.079 0.000 0.860 439 L CB 1.499 43.516 42.059 -0.070 0.000 1.265 439 L HN 1.102 nan 8.230 nan 0.000 0.403 440 A N 3.651 126.509 122.820 0.063 0.000 2.388 440 A HA 0.576 4.896 4.320 -0.001 0.000 0.257 440 A C 0.470 178.087 177.584 0.054 0.000 1.095 440 A CA 0.268 52.365 52.037 0.100 0.000 0.791 440 A CB 0.618 19.707 19.000 0.147 0.000 1.029 440 A HN 1.544 nan 8.150 nan 0.000 0.489 441 V N -0.571 119.373 119.914 0.050 0.000 3.070 441 V HA 0.454 4.573 4.120 -0.001 0.000 0.355 441 V C 0.190 176.305 176.094 0.035 0.000 1.400 441 V CA 0.427 62.747 62.300 0.033 0.000 1.170 441 V CB -0.296 31.541 31.823 0.024 0.000 1.169 441 V HN 0.608 nan 8.190 nan 0.000 0.554 442 S N 0.531 116.257 115.700 0.044 0.000 3.101 442 S HA 0.738 5.207 4.470 -0.001 0.000 0.252 442 S C 0.493 175.120 174.600 0.045 0.000 0.920 442 S CA 0.232 58.458 58.200 0.043 0.000 1.158 442 S CB 0.824 64.054 63.200 0.050 0.000 1.125 442 S HN 1.564 nan 8.310 nan 0.000 0.608 443 G N 1.982 110.808 108.800 0.044 0.000 2.361 443 G HA2 0.230 4.190 3.960 -0.001 0.000 0.331 443 G HA3 0.230 4.190 3.960 -0.001 0.000 0.331 443 G C -1.839 173.090 174.900 0.048 0.000 1.324 443 G CA -0.571 44.554 45.100 0.040 0.000 0.984 443 G HN 0.259 nan 8.290 nan 0.000 0.586 444 D N -0.739 119.687 120.400 0.043 0.000 2.433 444 D HA 0.467 5.107 4.640 -0.001 0.000 0.255 444 D C 1.964 178.297 176.300 0.056 0.000 1.226 444 D CA -0.658 53.376 54.000 0.055 0.000 1.015 444 D CB 0.480 41.311 40.800 0.051 0.000 1.091 444 D HN 0.373 nan 8.370 nan 0.000 0.527 445 L N -0.566 120.702 121.223 0.076 0.000 2.042 445 L HA -0.198 4.141 4.340 -0.001 0.000 0.210 445 L C 2.517 179.426 176.870 0.066 0.000 1.076 445 L CA 1.550 56.444 54.840 0.089 0.000 0.749 445 L CB -0.573 41.571 42.059 0.142 0.000 0.893 445 L HN 0.475 nan 8.230 nan 0.000 0.432 446 S N -0.406 115.331 115.700 0.063 0.000 2.402 446 S HA -0.198 4.272 4.470 -0.001 0.000 0.233 446 S C 2.103 176.677 174.600 -0.042 0.000 1.030 446 S CA 1.656 59.872 58.200 0.027 0.000 1.003 446 S CB -0.199 63.021 63.200 0.033 0.000 0.813 446 S HN 0.637 nan 8.310 nan 0.000 0.477 447 S N -0.224 115.450 115.700 -0.043 0.000 2.561 447 S HA 0.171 4.640 4.470 -0.001 0.000 0.225 447 S C 1.475 175.937 174.600 -0.231 0.000 0.977 447 S CA 0.384 58.533 58.200 -0.084 0.000 0.926 447 S CB -0.240 62.954 63.200 -0.011 0.000 0.769 447 S HN 0.559 nan 8.310 nan 0.000 0.533 448 M N 1.583 121.053 119.600 -0.215 0.000 2.421 448 M HA 0.172 4.651 4.480 -0.001 0.000 0.258 448 M C 0.185 176.279 176.300 -0.343 0.000 1.122 448 M CA 0.271 55.404 55.300 -0.279 0.000 1.078 448 M CB 0.902 33.462 32.600 -0.065 0.000 1.380 448 M HN 0.450 nan 8.290 nan 0.000 0.499 449 T N -2.429 111.984 114.554 -0.235 0.000 2.886 449 T HA 0.683 5.033 4.350 -0.001 0.000 0.292 449 T C 0.457 175.084 174.700 -0.122 0.000 1.012 449 T CA -0.645 61.373 62.100 -0.137 0.000 0.982 449 T CB 2.322 71.174 68.868 -0.027 0.000 1.018 449 T HN 0.170 nan 8.240 nan 0.000 0.451 450 G N 1.492 110.242 108.800 -0.083 0.000 2.620 450 G HA2 0.228 4.187 3.960 -0.001 0.000 0.200 450 G HA3 0.228 4.187 3.960 -0.001 0.000 0.200 450 G C 1.069 175.943 174.900 -0.044 0.000 1.710 450 G CA 0.537 45.608 45.100 -0.049 0.000 0.919 450 G HN 1.071 nan 8.290 nan 0.000 0.455 451 T N -0.797 113.730 114.554 -0.045 0.000 3.244 451 T HA 0.452 4.801 4.350 -0.001 0.000 0.254 451 T C 0.093 174.741 174.700 -0.087 0.000 1.024 451 T CA -0.393 61.675 62.100 -0.054 0.000 0.920 451 T CB -0.079 68.762 68.868 -0.045 0.000 1.042 451 T HN 0.132 nan 8.240 nan 0.000 0.572 452 V N 0.748 120.599 119.914 -0.104 0.000 2.532 452 V HA 0.776 4.896 4.120 -0.001 0.000 0.295 452 V C 0.614 176.544 176.094 -0.275 0.000 1.041 452 V CA -1.094 61.102 62.300 -0.173 0.000 0.926 452 V CB 1.206 32.940 31.823 -0.149 0.000 0.992 452 V HN 0.417 nan 8.190 nan 0.000 0.457 453 A N 3.233 125.765 122.820 -0.479 0.000 3.213 453 A HA 0.719 5.038 4.320 -0.001 0.000 0.308 453 A C 0.392 177.011 177.584 -1.608 0.000 1.177 453 A CA 0.195 51.633 52.037 -0.998 0.000 1.010 453 A CB -0.345 18.141 19.000 -0.856 0.000 1.092 453 A HN 1.175 nan 8.150 nan 0.000 0.583 454 S N -1.555 113.503 115.700 -1.069 0.000 2.611 454 S HA 0.743 5.212 4.470 -0.001 0.000 0.268 454 S C -1.325 173.173 174.600 -0.171 0.000 1.156 454 S CA -0.655 57.140 58.200 -0.676 0.000 0.817 454 S CB 1.628 64.628 63.200 -0.334 0.000 1.122 454 S HN 0.605 nan 8.310 nan 0.000 0.466 455 V N 1.328 121.279 119.914 0.062 0.000 2.668 455 V HA 0.703 4.823 4.120 -0.001 0.000 0.304 455 V C -0.730 175.496 176.094 0.219 0.000 1.071 455 V CA -0.397 61.930 62.300 0.046 0.000 0.894 455 V CB 1.915 33.550 31.823 -0.314 0.000 1.008 455 V HN 0.992 nan 8.190 nan 0.000 0.425 456 S N 5.359 121.159 115.700 0.167 0.000 2.482 456 S HA 0.779 5.249 4.470 -0.001 0.000 0.303 456 S C -0.668 174.066 174.600 0.223 0.000 1.091 456 S CA -0.485 57.843 58.200 0.212 0.000 1.057 456 S CB 1.530 64.829 63.200 0.165 0.000 1.031 456 S HN 0.548 nan 8.310 nan 0.000 0.485 457 I N 3.970 124.670 120.570 0.217 0.000 2.478 457 I HA 0.457 4.627 4.170 -0.001 0.000 0.287 457 I C -1.358 174.789 176.117 0.049 0.000 1.042 457 I CA -0.758 60.513 61.300 -0.048 0.000 1.067 457 I CB 1.327 39.185 38.000 -0.238 0.000 1.233 457 I HN 0.583 nan 8.210 nan 0.000 0.431 458 F N 5.843 125.722 119.950 -0.119 0.000 2.546 458 F HA 0.825 5.352 4.527 -0.001 0.000 0.320 458 F C -1.269 174.419 175.800 -0.187 0.000 1.076 458 F CA -1.311 56.621 58.000 -0.113 0.000 0.928 458 F CB 1.046 39.977 39.000 -0.115 0.000 1.189 458 F HN 0.080 nan 8.300 nan 0.000 0.465 459 L N 3.620 124.816 121.223 -0.045 0.000 2.376 459 L HA 0.652 4.992 4.340 -0.001 0.000 0.275 459 L C -0.717 175.889 176.870 -0.439 0.000 0.987 459 L CA -0.815 53.813 54.840 -0.352 0.000 0.828 459 L CB 1.936 43.791 42.059 -0.339 0.000 1.249 459 L HN 0.604 nan 8.230 nan 0.000 0.409 460 R N 2.452 122.650 120.500 -0.503 0.000 2.514 460 R HA 0.743 5.083 4.340 -0.001 0.000 0.301 460 R C -1.342 174.680 176.300 -0.463 0.000 0.962 460 R CA -0.375 55.537 56.100 -0.315 0.000 0.882 460 R CB 1.447 31.694 30.300 -0.087 0.000 1.143 460 R HN 0.223 nan 8.270 nan 0.000 0.452 461 F N 0.725 120.783 119.950 0.180 0.000 2.563 461 F HA 0.310 4.836 4.527 -0.001 0.000 0.316 461 F C 0.489 176.425 175.800 0.227 0.000 1.076 461 F CA -1.227 56.916 58.000 0.238 0.000 0.921 461 F CB 1.435 40.643 39.000 0.347 0.000 1.209 461 F HN 0.547 nan 8.300 nan 0.000 0.462 462 D N 0.206 120.840 120.400 0.391 0.000 2.376 462 D HA 0.039 4.678 4.640 -0.001 0.000 0.268 462 D C 1.066 177.557 176.300 0.318 0.000 1.252 462 D CA -0.352 53.802 54.000 0.258 0.000 1.041 462 D CB 0.162 41.072 40.800 0.184 0.000 1.109 462 D HN 0.540 nan 8.370 nan 0.000 0.552 463 Q N -0.642 119.286 119.800 0.212 0.000 2.500 463 Q HA -0.102 4.238 4.340 -0.001 0.000 0.213 463 Q C 0.025 176.224 176.000 0.332 0.000 0.974 463 Q CA 0.936 56.882 55.803 0.238 0.000 0.918 463 Q CB -0.431 28.383 28.738 0.126 0.000 0.980 463 Q HN 0.404 nan 8.270 nan 0.000 0.505 464 N N 0.228 119.108 118.700 0.300 0.000 2.205 464 N HA 0.122 4.862 4.740 -0.001 0.000 0.201 464 N C 0.580 176.277 175.510 0.312 0.000 1.128 464 N CA 0.839 54.052 53.050 0.272 0.000 0.867 464 N CB 1.190 39.807 38.487 0.216 0.000 0.996 464 N HN 0.518 nan 8.380 nan 0.000 0.503 465 G N 0.398 109.422 108.800 0.373 0.000 2.157 465 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.248 465 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.248 465 G C 0.000 175.221 174.900 0.534 0.000 0.979 465 G CA 0.099 45.382 45.100 0.305 0.000 0.650 465 G HN 0.160 nan 8.290 nan 0.000 0.529 466 V N 1.851 122.066 119.914 0.501 0.000 2.488 466 V HA 0.499 4.618 4.120 -0.001 0.000 0.277 466 V C 1.126 177.508 176.094 0.481 0.000 1.046 466 V CA -0.579 61.947 62.300 0.375 0.000 0.986 466 V CB 1.427 33.312 31.823 0.102 0.000 0.989 466 V HN 0.480 nan 8.190 nan 0.000 0.475 467 L N 6.719 128.255 121.223 0.521 0.000 2.540 467 L HA 0.144 4.484 4.340 -0.001 0.000 0.276 467 L C 0.128 177.032 176.870 0.058 0.000 1.212 467 L CA 1.126 56.106 54.840 0.233 0.000 0.893 467 L CB 0.156 42.310 42.059 0.159 0.000 1.138 467 L HN 0.604 nan 8.230 nan 0.000 0.491 468 M N 3.561 123.136 119.600 -0.041 0.000 2.478 468 M HA 0.220 4.700 4.480 -0.001 0.000 0.327 468 M C 1.219 177.489 176.300 -0.050 0.000 1.187 468 M CA -0.257 55.031 55.300 -0.020 0.000 1.022 468 M CB 1.528 34.126 32.600 -0.003 0.000 1.629 468 M HN 0.717 nan 8.290 nan 0.000 0.461 469 E N 1.804 121.988 120.200 -0.027 0.000 2.130 469 E HA -0.229 4.120 4.350 -0.001 0.000 0.196 469 E C 0.382 176.968 176.600 -0.023 0.000 0.998 469 E CA 1.319 57.701 56.400 -0.029 0.000 0.806 469 E CB 0.084 29.773 29.700 -0.017 0.000 0.738 469 E HN 0.685 nan 8.360 nan 0.000 0.459 470 N N 1.045 119.746 118.700 0.002 0.000 3.178 470 N HA 0.025 4.765 4.740 -0.001 0.000 0.300 470 N C -1.321 174.266 175.510 0.128 0.000 1.242 470 N CA 0.048 53.138 53.050 0.066 0.000 1.192 470 N CB 0.846 39.367 38.487 0.056 0.000 1.463 470 N HN -0.135 nan 8.380 nan 0.000 0.539 471 S N -0.802 114.886 115.700 -0.020 0.000 2.595 471 S HA 0.350 4.820 4.470 -0.001 0.000 0.281 471 S C 0.553 174.834 174.600 -0.531 0.000 1.117 471 S CA -0.797 57.264 58.200 -0.232 0.000 0.873 471 S CB 1.766 64.790 63.200 -0.293 0.000 1.108 471 S HN 0.299 nan 8.310 nan 0.000 0.477 472 S N 0.496 115.598 115.700 -0.997 0.000 2.527 472 S HA 0.097 4.567 4.470 -0.001 0.000 0.222 472 S C 0.296 174.612 174.600 -0.474 0.000 0.985 472 S CA 0.191 57.881 58.200 -0.850 0.000 0.921 472 S CB -0.237 62.337 63.200 -1.044 0.000 0.772 472 S HN 0.484 nan 8.310 nan 0.000 0.529 473 L N 2.630 123.605 121.223 -0.412 0.000 2.295 473 L HA 0.378 4.717 4.340 -0.001 0.000 0.285 473 L C -0.377 176.417 176.870 -0.126 0.000 1.035 473 L CA -0.507 54.191 54.840 -0.236 0.000 0.806 473 L CB 0.766 42.679 42.059 -0.244 0.000 1.214 473 L HN -0.149 nan 8.230 nan 0.000 0.426 474 K N 4.034 124.420 120.400 -0.025 0.000 2.382 474 K HA 0.018 4.338 4.320 -0.001 0.000 0.275 474 K C 0.652 177.300 176.600 0.080 0.000 1.009 474 K CA -0.017 56.284 56.287 0.024 0.000 0.970 474 K CB 0.884 33.427 32.500 0.072 0.000 0.934 474 K HN 0.572 nan 8.250 nan 0.000 0.479 475 K N 1.513 121.949 120.400 0.061 0.000 2.148 475 K HA -0.196 4.123 4.320 -0.001 0.000 0.204 475 K C 1.863 178.552 176.600 0.148 0.000 1.050 475 K CA 1.149 57.500 56.287 0.107 0.000 0.942 475 K CB -0.064 32.459 32.500 0.038 0.000 0.724 475 K HN 0.525 nan 8.250 nan 0.000 0.446 476 H N -0.062 118.958 119.070 -0.083 0.000 2.292 476 H HA -0.209 4.346 4.556 -0.001 0.000 0.292 476 H C 0.375 175.441 175.328 -0.436 0.000 1.100 476 H CA 2.038 57.893 56.048 -0.322 0.000 1.238 476 H CB -0.215 29.248 29.762 -0.497 0.000 1.355 476 H HN 0.214 nan 8.280 nan 0.000 0.484 477 Y N -1.096 119.285 120.300 0.135 0.000 2.746 477 Y HA 0.129 4.679 4.550 -0.001 0.000 0.312 477 Y C 0.038 176.074 175.900 0.227 0.000 1.117 477 Y CA -0.524 57.613 58.100 0.062 0.000 1.324 477 Y CB -0.244 38.197 38.460 -0.033 0.000 1.173 477 Y HN 0.287 nan 8.280 nan 0.000 0.529 478 W N 2.638 124.042 121.300 0.173 0.000 2.296 478 W HA 0.470 5.130 4.660 -0.001 0.000 0.316 478 W C -1.254 175.405 176.519 0.233 0.000 1.022 478 W CA -0.337 57.140 57.345 0.220 0.000 1.324 478 W CB 0.974 30.570 29.460 0.227 0.000 1.227 478 W HN 0.165 nan 8.180 nan 0.000 0.409 479 N N 3.335 121.872 118.700 -0.272 0.000 3.261 479 N HA 0.306 5.046 4.740 -0.001 0.000 0.248 479 N C -1.426 173.839 175.510 -0.409 0.000 1.498 479 N CA -0.583 52.308 53.050 -0.266 0.000 0.884 479 N CB 0.636 39.140 38.487 0.029 0.000 1.428 479 N HN 0.035 nan 8.380 nan 0.000 0.517 480 F N 1.343 121.147 119.950 -0.244 0.000 2.496 480 F HA 0.333 4.859 4.527 -0.001 0.000 0.344 480 F C 1.744 177.399 175.800 -0.243 0.000 1.155 480 F CA -0.047 57.746 58.000 -0.346 0.000 1.302 480 F CB 0.283 39.129 39.000 -0.256 0.000 1.159 480 F HN 0.252 nan 8.300 nan 0.000 0.595 481 R N 2.070 122.427 120.500 -0.239 0.000 2.594 481 R HA 0.158 4.497 4.340 -0.001 0.000 0.272 481 R C -0.691 175.567 176.300 -0.070 0.000 1.074 481 R CA -0.109 55.788 56.100 -0.339 0.000 1.105 481 R CB 0.250 29.999 30.300 -0.918 0.000 1.008 481 R HN 0.934 nan 8.270 nan 0.000 0.472 482 N N 2.922 121.666 118.700 0.073 0.000 2.664 482 N HA 0.179 4.919 4.740 -0.001 0.000 0.268 482 N C -0.211 175.373 175.510 0.122 0.000 1.222 482 N CA 0.269 53.363 53.050 0.074 0.000 0.805 482 N CB 0.916 39.460 38.487 0.096 0.000 1.399 482 N HN 0.946 nan 8.380 nan 0.000 0.547 483 G N 3.218 112.066 108.800 0.081 0.000 2.561 483 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.289 483 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.289 483 G C 0.114 175.151 174.900 0.229 0.000 1.169 483 G CA 0.099 45.263 45.100 0.107 0.000 0.980 483 G HN 0.599 nan 8.290 nan 0.000 0.550 484 N N 1.348 120.172 118.700 0.206 0.000 2.321 484 N HA 0.450 5.190 4.740 -0.001 0.000 0.242 484 N C 0.321 175.919 175.510 0.147 0.000 1.141 484 N CA 0.953 54.145 53.050 0.235 0.000 0.864 484 N CB 0.859 39.395 38.487 0.083 0.000 1.100 484 N HN 0.639 nan 8.380 nan 0.000 0.510 485 S N -1.133 114.720 115.700 0.254 0.000 2.998 485 S HA 0.632 5.101 4.470 -0.001 0.000 0.323 485 S C -0.482 174.329 174.600 0.352 0.000 1.141 485 S CA -0.351 57.945 58.200 0.160 0.000 0.873 485 S CB 0.694 63.939 63.200 0.074 0.000 1.315 485 S HN 0.203 nan 8.310 nan 0.000 0.637 486 T N 0.087 114.796 114.554 0.259 0.000 2.910 486 T HA 0.529 4.879 4.350 -0.001 0.000 0.287 486 T C -0.272 174.542 174.700 0.190 0.000 1.050 486 T CA -0.843 61.431 62.100 0.289 0.000 1.011 486 T CB 0.707 69.752 68.868 0.295 0.000 1.195 486 T HN 0.553 nan 8.240 nan 0.000 0.540 487 N N -0.226 118.575 118.700 0.169 0.000 2.395 487 N HA 0.080 4.820 4.740 -0.001 0.000 0.246 487 N C 1.353 176.940 175.510 0.127 0.000 1.246 487 N CA 0.526 53.661 53.050 0.142 0.000 0.879 487 N CB 1.167 39.756 38.487 0.170 0.000 1.098 487 N HN 0.819 nan 8.380 nan 0.000 0.444 488 A N 3.120 126.006 122.820 0.110 0.000 1.929 488 A HA -0.068 4.252 4.320 -0.001 0.000 0.216 488 A C 0.978 178.620 177.584 0.096 0.000 1.176 488 A CA 0.925 53.023 52.037 0.101 0.000 0.628 488 A CB -0.154 18.897 19.000 0.086 0.000 0.816 488 A HN 0.763 nan 8.150 nan 0.000 0.444 489 N N -0.303 118.454 118.700 0.095 0.000 2.456 489 N HA 0.480 5.219 4.740 -0.001 0.000 0.296 489 N C -3.131 172.431 175.510 0.087 0.000 1.102 489 N CA -2.037 51.063 53.050 0.083 0.000 0.924 489 N CB 1.171 39.706 38.487 0.080 0.000 1.186 489 N HN -0.092 nan 8.380 nan 0.000 0.492 490 P HA 0.050 nan 4.420 nan 0.000 0.268 490 P C -1.039 176.272 177.300 0.018 0.000 1.204 490 P CA 0.179 63.277 63.100 -0.003 0.000 0.768 490 P CB -0.012 31.658 31.700 -0.049 0.000 0.842 491 Y N 0.171 120.436 120.300 -0.057 0.000 2.326 491 Y HA 0.386 4.936 4.550 -0.001 0.000 0.333 491 Y C 1.218 177.129 175.900 0.018 0.000 1.240 491 Y CA -0.206 57.867 58.100 -0.045 0.000 1.365 491 Y CB -0.000 38.204 38.460 -0.426 0.000 1.289 491 Y HN 0.447 nan 8.280 nan 0.000 0.548 492 T N -1.827 112.888 114.554 0.267 0.000 3.044 492 T HA 0.249 4.598 4.350 -0.001 0.000 0.260 492 T C -0.078 174.794 174.700 0.288 0.000 1.019 492 T CA -0.102 62.101 62.100 0.171 0.000 0.921 492 T CB -0.227 68.718 68.868 0.129 0.000 1.053 492 T HN 0.747 nan 8.240 nan 0.000 0.533 493 N N 0.210 119.193 118.700 0.471 0.000 2.600 493 N HA 0.472 5.211 4.740 -0.001 0.000 0.272 493 N C -1.369 174.381 175.510 0.398 0.000 1.095 493 N CA -0.061 53.221 53.050 0.387 0.000 0.993 493 N CB 1.809 40.450 38.487 0.256 0.000 1.603 493 N HN 0.181 nan 8.380 nan 0.000 0.526 494 A N 3.019 126.021 122.820 0.302 0.000 2.592 494 A HA 0.245 4.564 4.320 -0.001 0.000 0.290 494 A C 1.210 178.912 177.584 0.197 0.000 0.998 494 A CA -0.070 52.119 52.037 0.252 0.000 0.983 494 A CB -0.131 18.741 19.000 -0.214 0.000 1.240 494 A HN 0.369 nan 8.150 nan 0.000 0.535 495 V N 0.081 120.066 119.914 0.118 0.000 2.636 495 V HA -0.251 3.869 4.120 -0.001 0.000 0.258 495 V C 2.526 178.576 176.094 -0.073 0.000 1.092 495 V CA 2.481 64.766 62.300 -0.024 0.000 1.110 495 V CB -0.723 31.128 31.823 0.048 0.000 0.685 495 V HN 0.662 nan 8.190 nan 0.000 0.481 496 G N -1.877 106.905 108.800 -0.029 0.000 2.744 496 G HA2 -0.108 3.852 3.960 -0.001 0.000 0.211 496 G HA3 -0.108 3.852 3.960 -0.001 0.000 0.211 496 G C 1.138 175.848 174.900 -0.317 0.000 1.143 496 G CA 0.135 45.127 45.100 -0.180 0.000 0.788 496 G HN 0.543 nan 8.290 nan 0.000 0.534 497 F N -0.101 119.797 119.950 -0.086 0.000 2.731 497 F HA 0.425 4.951 4.527 -0.001 0.000 0.298 497 F C 1.318 177.127 175.800 0.015 0.000 1.106 497 F CA -0.339 57.638 58.000 -0.039 0.000 1.329 497 F CB 0.222 39.189 39.000 -0.054 0.000 1.100 497 F HN -0.075 nan 8.300 nan 0.000 0.592 498 M N 1.464 121.056 119.600 -0.015 0.000 2.243 498 M HA 0.190 4.669 4.480 -0.001 0.000 0.341 498 M C -2.359 173.985 176.300 0.074 0.000 1.130 498 M CA -2.449 52.739 55.300 -0.187 0.000 1.162 498 M CB -0.442 31.599 32.600 -0.933 0.000 1.497 498 M HN -0.273 nan 8.290 nan 0.000 0.456 499 P HA 0.037 nan 4.420 nan 0.000 0.271 499 P C -0.136 177.402 177.300 0.396 0.000 1.216 499 P CA -0.167 63.135 63.100 0.338 0.000 0.771 499 P CB 0.270 32.028 31.700 0.095 0.000 0.864 500 N N 3.170 122.116 118.700 0.410 0.000 2.411 500 N HA -0.028 4.712 4.740 -0.001 0.000 0.261 500 N C 0.983 176.593 175.510 0.168 0.000 1.248 500 N CA 0.345 53.510 53.050 0.192 0.000 0.885 500 N CB 0.438 38.934 38.487 0.016 0.000 1.062 500 N HN 0.373 nan 8.380 nan 0.000 0.471 501 L N 3.947 125.291 121.223 0.202 0.000 2.217 501 L HA -0.089 4.250 4.340 -0.001 0.000 0.211 501 L C 2.146 179.037 176.870 0.035 0.000 1.107 501 L CA 0.613 55.545 54.840 0.153 0.000 0.783 501 L CB -0.046 42.104 42.059 0.152 0.000 0.919 501 L HN 0.596 nan 8.230 nan 0.000 0.442 502 L N -0.654 120.560 121.223 -0.014 0.000 2.109 502 L HA -0.098 4.241 4.340 -0.001 0.000 0.207 502 L C 2.778 179.567 176.870 -0.135 0.000 1.086 502 L CA 1.024 55.834 54.840 -0.051 0.000 0.760 502 L CB -0.651 41.382 42.059 -0.043 0.000 0.910 502 L HN 0.224 nan 8.230 nan 0.000 0.437 503 A N -0.723 121.915 122.820 -0.303 0.000 1.930 503 A HA -0.090 4.230 4.320 -0.001 0.000 0.215 503 A C 0.271 177.484 177.584 -0.618 0.000 1.176 503 A CA 0.938 52.621 52.037 -0.590 0.000 0.632 503 A CB -0.172 18.212 19.000 -1.027 0.000 0.819 503 A HN 0.409 nan 8.150 nan 0.000 0.445 504 Y N -0.662 119.680 120.300 0.070 0.000 2.705 504 Y HA 0.439 4.989 4.550 -0.001 0.000 0.355 504 Y C -2.941 172.989 175.900 0.051 0.000 1.039 504 Y CA -3.938 54.193 58.100 0.052 0.000 1.233 504 Y CB -0.012 38.479 38.460 0.051 0.000 1.103 504 Y HN 0.053 nan 8.280 nan 0.000 0.624 505 P HA 0.033 nan 4.420 nan 0.000 0.270 505 P C -0.201 177.140 177.300 0.068 0.000 1.223 505 P CA -0.529 62.614 63.100 0.072 0.000 0.785 505 P CB 0.923 32.647 31.700 0.038 0.000 0.923 506 K N 1.087 121.510 120.400 0.037 0.000 2.297 506 K HA 0.454 4.773 4.320 -0.001 0.000 0.286 506 K C -0.643 175.960 176.600 0.005 0.000 1.053 506 K CA 0.035 56.332 56.287 0.017 0.000 0.940 506 K CB 0.103 32.599 32.500 -0.008 0.000 1.019 506 K HN 0.426 nan 8.250 nan 0.000 0.475 507 T N 1.742 116.295 114.554 -0.002 0.000 2.977 507 T HA -0.005 4.345 4.350 -0.001 0.000 0.345 507 T C -0.224 174.463 174.700 -0.021 0.000 1.562 507 T CA -0.661 61.433 62.100 -0.010 0.000 1.090 507 T CB 1.561 70.428 68.868 -0.002 0.000 1.383 507 T HN 0.721 nan 8.240 nan 0.000 0.484 508 Q N 1.817 121.602 119.800 -0.025 0.000 2.482 508 Q HA 0.111 4.450 4.340 -0.001 0.000 0.209 508 Q C 0.390 176.370 176.000 -0.033 0.000 0.961 508 Q CA 0.412 56.194 55.803 -0.034 0.000 0.945 508 Q CB 0.057 28.775 28.738 -0.033 0.000 1.012 508 Q HN 0.521 nan 8.270 nan 0.000 0.515 509 S N 0.775 116.460 115.700 -0.025 0.000 2.462 509 S HA 0.223 4.693 4.470 -0.001 0.000 0.294 509 S C -0.347 174.239 174.600 -0.024 0.000 1.144 509 S CA -0.525 57.661 58.200 -0.023 0.000 1.088 509 S CB 1.033 64.224 63.200 -0.015 0.000 1.009 509 S HN 0.154 nan 8.310 nan 0.000 0.484 510 Q N 3.599 123.381 119.800 -0.030 0.000 2.431 510 Q HA 0.163 4.503 4.340 -0.001 0.000 0.234 510 Q C -0.389 175.599 176.000 -0.020 0.000 1.203 510 Q CA 0.263 56.046 55.803 -0.033 0.000 0.902 510 Q CB 0.252 28.963 28.738 -0.045 0.000 1.455 510 Q HN 0.631 nan 8.270 nan 0.000 0.515 511 T N 1.421 115.971 114.554 -0.007 0.000 2.771 511 T HA 0.276 4.626 4.350 -0.001 0.000 0.291 511 T C 1.421 176.127 174.700 0.010 0.000 0.954 511 T CA 0.017 62.122 62.100 0.009 0.000 1.045 511 T CB 1.503 70.388 68.868 0.028 0.000 0.917 511 T HN 0.558 nan 8.240 nan 0.000 0.484 512 A N 3.809 126.634 122.820 0.009 0.000 1.927 512 A HA -0.191 4.129 4.320 -0.001 0.000 0.220 512 A C 2.187 179.787 177.584 0.027 0.000 1.185 512 A CA 1.812 53.853 52.037 0.008 0.000 0.639 512 A CB -0.526 18.481 19.000 0.011 0.000 0.820 512 A HN 0.814 nan 8.150 nan 0.000 0.451 513 K N -0.642 119.796 120.400 0.063 0.000 2.280 513 K HA -0.163 4.156 4.320 -0.001 0.000 0.202 513 K C 1.192 177.885 176.600 0.155 0.000 1.047 513 K CA 1.447 57.806 56.287 0.121 0.000 0.942 513 K CB -0.189 32.397 32.500 0.144 0.000 0.739 513 K HN 0.470 nan 8.250 nan 0.000 0.457 514 N N 0.488 119.246 118.700 0.097 0.000 2.457 514 N HA -0.037 4.702 4.740 -0.001 0.000 0.180 514 N C -0.515 174.907 175.510 -0.146 0.000 1.050 514 N CA 0.557 53.616 53.050 0.014 0.000 0.906 514 N CB 0.075 38.577 38.487 0.024 0.000 0.968 514 N HN 0.232 nan 8.380 nan 0.000 0.445 515 N N -0.644 117.993 118.700 -0.105 0.000 2.432 515 N HA 0.515 5.254 4.740 -0.001 0.000 0.292 515 N C -0.978 174.455 175.510 -0.129 0.000 1.193 515 N CA -0.519 52.437 53.050 -0.158 0.000 0.878 515 N CB 2.086 40.493 38.487 -0.133 0.000 1.252 515 N HN -0.118 nan 8.380 nan 0.000 0.520 516 I N 1.174 121.641 120.570 -0.172 0.000 2.447 516 I HA 0.397 4.567 4.170 -0.001 0.000 0.287 516 I C -1.199 174.843 176.117 -0.125 0.000 1.023 516 I CA -0.854 60.387 61.300 -0.099 0.000 1.083 516 I CB 1.625 39.565 38.000 -0.100 0.000 1.245 516 I HN 0.104 nan 8.210 nan 0.000 0.434 517 V N 4.693 124.572 119.914 -0.058 0.000 2.531 517 V HA 0.613 4.732 4.120 -0.001 0.000 0.301 517 V C -0.295 175.787 176.094 -0.019 0.000 1.034 517 V CA -0.354 61.900 62.300 -0.078 0.000 0.865 517 V CB 1.862 33.644 31.823 -0.068 0.000 0.995 517 V HN 0.791 nan 8.190 nan 0.000 0.424 518 S N 2.570 118.240 115.700 -0.051 0.000 2.618 518 S HA 0.546 5.016 4.470 -0.001 0.000 0.277 518 S C -0.995 173.584 174.600 -0.036 0.000 1.138 518 S CA -0.744 57.466 58.200 0.015 0.000 0.844 518 S CB 2.157 65.444 63.200 0.145 0.000 1.127 518 S HN 0.832 nan 8.310 nan 0.000 0.474 519 Q N 1.757 121.547 119.800 -0.016 0.000 2.274 519 Q HA 0.650 4.989 4.340 -0.001 0.000 0.256 519 Q C -0.516 175.361 176.000 -0.205 0.000 0.927 519 Q CA -0.571 55.169 55.803 -0.105 0.000 0.939 519 Q CB 0.795 29.475 28.738 -0.096 0.000 1.201 519 Q HN 0.630 nan 8.270 nan 0.000 0.426 520 V N 1.229 120.969 119.914 -0.291 0.000 3.182 520 V HA 0.681 4.801 4.120 -0.001 0.000 0.311 520 V C -1.507 174.186 176.094 -0.668 0.000 1.221 520 V CA -0.915 61.205 62.300 -0.300 0.000 1.060 520 V CB 1.463 33.303 31.823 0.029 0.000 1.164 520 V HN 0.782 nan 8.190 nan 0.000 0.466 521 Y N 0.313 120.638 120.300 0.042 0.000 2.406 521 Y HA 0.674 5.223 4.550 -0.001 0.000 0.340 521 Y C -0.341 175.459 175.900 -0.166 0.000 0.975 521 Y CA -0.813 57.263 58.100 -0.040 0.000 1.056 521 Y CB 1.848 40.298 38.460 -0.017 0.000 1.210 521 Y HN 0.729 nan 8.280 nan 0.000 0.448 522 L N 5.304 126.412 121.223 -0.193 0.000 2.462 522 L HA 0.181 4.520 4.340 -0.001 0.000 0.272 522 L C 0.611 177.302 176.870 -0.299 0.000 1.166 522 L CA 0.566 55.126 54.840 -0.467 0.000 0.880 522 L CB -0.459 41.158 42.059 -0.736 0.000 1.142 522 L HN 0.781 nan 8.230 nan 0.000 0.473 523 H N 3.422 122.351 119.070 -0.235 0.000 2.921 523 H HA -0.197 4.359 4.556 -0.001 0.000 0.281 523 H C 1.309 176.580 175.328 -0.096 0.000 1.165 523 H CA 0.974 56.921 56.048 -0.167 0.000 1.151 523 H CB -1.717 27.945 29.762 -0.167 0.000 1.311 523 H HN 1.089 nan 8.280 nan 0.000 0.361 524 G N 0.398 109.217 108.800 0.030 0.000 2.187 524 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.261 524 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.261 524 G C 0.000 174.900 174.900 0.000 0.000 1.000 524 G CA 0.673 45.802 45.100 0.048 0.000 0.718 524 G HN 0.663 nan 8.290 nan 0.000 0.519 525 D N 0.353 120.769 120.400 0.026 0.000 2.277 525 D HA 0.276 4.916 4.640 -0.001 0.000 0.249 525 D C 1.783 178.068 176.300 -0.024 0.000 1.134 525 D CA -0.185 53.807 54.000 -0.012 0.000 0.863 525 D CB 0.677 41.480 40.800 0.005 0.000 1.143 525 D HN 0.488 nan 8.370 nan 0.000 0.458 526 K N 1.028 121.339 120.400 -0.150 0.000 2.283 526 K HA -0.115 4.205 4.320 -0.001 0.000 0.202 526 K C 1.232 177.869 176.600 0.062 0.000 1.048 526 K CA 1.193 57.342 56.287 -0.230 0.000 0.948 526 K CB -0.263 32.092 32.500 -0.241 0.000 0.742 526 K HN 0.344 nan 8.250 nan 0.000 0.458 527 T N -1.236 113.361 114.554 0.072 0.000 3.129 527 T HA 0.157 4.506 4.350 -0.001 0.000 0.251 527 T C 0.481 175.291 174.700 0.183 0.000 1.117 527 T CA -0.290 61.883 62.100 0.121 0.000 1.034 527 T CB -0.032 68.886 68.868 0.084 0.000 0.968 527 T HN 0.196 nan 8.240 nan 0.000 0.526 528 K N 2.569 123.072 120.400 0.171 0.000 3.163 528 K HA 0.300 4.619 4.320 -0.001 0.000 0.186 528 K C -2.874 173.781 176.600 0.091 0.000 1.111 528 K CA -1.859 54.474 56.287 0.077 0.000 0.918 528 K CB 1.257 33.572 32.500 -0.308 0.000 1.059 528 K HN 0.309 nan 8.250 nan 0.000 0.558 529 P HA 0.099 nan 4.420 nan 0.000 0.272 529 P C -0.381 177.006 177.300 0.145 0.000 1.230 529 P CA 0.015 63.167 63.100 0.087 0.000 0.788 529 P CB 0.989 32.762 31.700 0.121 0.000 0.949 530 M N 1.029 120.650 119.600 0.034 0.000 2.622 530 M HA 0.435 4.915 4.480 -0.001 0.000 0.276 530 M C -0.773 175.603 176.300 0.125 0.000 1.265 530 M CA -0.993 54.449 55.300 0.237 0.000 0.850 530 M CB 2.333 35.129 32.600 0.327 0.000 1.720 530 M HN 0.113 nan 8.290 nan 0.000 0.465 531 I N 2.541 123.222 120.570 0.185 0.000 2.378 531 I HA 0.415 4.585 4.170 -0.001 0.000 0.291 531 I C -1.051 175.078 176.117 0.020 0.000 0.992 531 I CA -0.670 60.664 61.300 0.057 0.000 1.154 531 I CB 1.612 39.630 38.000 0.030 0.000 1.315 531 I HN 0.491 nan 8.210 nan 0.000 0.448 532 L N 7.035 128.178 121.223 -0.132 0.000 2.295 532 L HA 0.556 4.895 4.340 -0.001 0.000 0.285 532 L C -0.283 176.354 176.870 -0.389 0.000 1.035 532 L CA 0.411 55.008 54.840 -0.405 0.000 0.806 532 L CB 1.515 43.232 42.059 -0.570 0.000 1.214 532 L HN 0.549 nan 8.230 nan 0.000 0.426 533 T N 6.732 121.025 114.554 -0.434 0.000 2.864 533 T HA 0.550 4.900 4.350 -0.001 0.000 0.299 533 T C -0.203 174.219 174.700 -0.463 0.000 1.011 533 T CA -0.101 61.787 62.100 -0.353 0.000 0.975 533 T CB 0.476 69.199 68.868 -0.242 0.000 0.962 533 T HN 0.436 nan 8.240 nan 0.000 0.448 534 I N 3.083 123.353 120.570 -0.499 0.000 2.336 534 I HA 0.364 4.534 4.170 -0.001 0.000 0.292 534 I C 0.230 176.044 176.117 -0.505 0.000 0.991 534 I CA -0.470 60.425 61.300 -0.675 0.000 1.227 534 I CB 1.556 39.037 38.000 -0.864 0.000 1.366 534 I HN 0.480 nan 8.210 nan 0.000 0.466 535 T N 7.324 121.584 114.554 -0.489 0.000 2.792 535 T HA 0.546 4.895 4.350 -0.001 0.000 0.280 535 T C -0.284 174.212 174.700 -0.341 0.000 0.990 535 T CA -0.515 61.381 62.100 -0.340 0.000 0.960 535 T CB 1.011 69.733 68.868 -0.244 0.000 0.939 535 T HN 0.266 nan 8.240 nan 0.000 0.439 536 L N 4.539 125.563 121.223 -0.331 0.000 2.287 536 L HA 0.429 4.768 4.340 -0.001 0.000 0.287 536 L C 0.676 177.484 176.870 -0.103 0.000 1.022 536 L CA -0.869 53.782 54.840 -0.315 0.000 0.814 536 L CB 0.600 42.265 42.059 -0.656 0.000 1.217 536 L HN 0.659 nan 8.230 nan 0.000 0.420 537 N N 2.436 121.139 118.700 0.004 0.000 1.188 537 N HA -0.287 4.453 4.740 -0.001 0.000 0.128 537 N C 1.000 176.522 175.510 0.020 0.000 0.759 537 N CA 1.618 54.714 53.050 0.076 0.000 0.905 537 N CB -1.329 37.259 38.487 0.169 0.000 1.156 537 N HN 0.982 nan 8.380 nan 0.000 0.553 538 G N -0.636 108.187 108.800 0.039 0.000 2.684 538 G HA2 -0.409 3.551 3.960 -0.001 0.000 0.342 538 G HA3 -0.409 3.551 3.960 -0.001 0.000 0.342 538 G C 1.090 175.975 174.900 -0.026 0.000 1.316 538 G CA 3.816 48.920 45.100 0.007 0.000 0.994 538 G HN 1.606 nan 8.290 nan 0.000 0.541 539 T N -1.366 113.159 114.554 -0.049 0.000 3.098 539 T HA 0.137 4.487 4.350 -0.001 0.000 0.266 539 T C 2.219 176.866 174.700 -0.089 0.000 1.145 539 T CA 2.062 64.120 62.100 -0.069 0.000 1.092 539 T CB -0.339 68.482 68.868 -0.079 0.000 0.908 539 T HN 1.606 nan 8.240 nan 0.000 0.526 540 S N -0.133 115.518 115.700 -0.083 0.000 2.575 540 S HA 0.158 4.628 4.470 -0.001 0.000 0.215 540 S C 0.458 175.018 174.600 -0.066 0.000 0.966 540 S CA -0.612 57.534 58.200 -0.091 0.000 0.911 540 S CB -0.175 62.971 63.200 -0.089 0.000 0.780 540 S HN 0.483 nan 8.310 nan 0.000 0.514 541 E N 2.397 122.568 120.200 -0.047 0.000 2.354 541 E HA 0.194 4.544 4.350 -0.001 0.000 0.269 541 E C -0.474 176.090 176.600 -0.060 0.000 1.036 541 E CA -0.013 56.369 56.400 -0.030 0.000 0.876 541 E CB 1.385 31.075 29.700 -0.017 0.000 1.009 541 E HN 0.302 nan 8.360 nan 0.000 0.416 542 S N 1.043 116.713 115.700 -0.051 0.000 2.513 542 S HA 0.158 4.628 4.470 -0.001 0.000 0.276 542 S C 0.834 175.404 174.600 -0.050 0.000 1.254 542 S CA -0.342 57.818 58.200 -0.067 0.000 1.053 542 S CB 0.418 63.588 63.200 -0.051 0.000 0.958 542 S HN 0.538 nan 8.310 nan 0.000 0.491 543 T N 0.877 115.397 114.554 -0.057 0.000 3.010 543 T HA 0.243 4.593 4.350 -0.001 0.000 0.257 543 T C 0.404 175.080 174.700 -0.040 0.000 1.020 543 T CA -0.320 61.754 62.100 -0.045 0.000 0.938 543 T CB -0.207 68.633 68.868 -0.047 0.000 1.049 543 T HN 0.630 nan 8.240 nan 0.000 0.522 544 E N 3.327 123.500 120.200 -0.046 0.000 2.608 544 E HA 0.058 4.407 4.350 -0.001 0.000 0.259 544 E C -0.341 176.243 176.600 -0.028 0.000 0.951 544 E CA 0.274 56.650 56.400 -0.039 0.000 0.945 544 E CB -0.004 29.670 29.700 -0.043 0.000 0.916 544 E HN 0.287 nan 8.360 nan 0.000 0.477 545 T N 4.616 119.155 114.554 -0.024 0.000 2.819 545 T HA -0.018 4.332 4.350 -0.001 0.000 0.282 545 T C 0.832 175.524 174.700 -0.014 0.000 1.013 545 T CA 0.745 62.834 62.100 -0.018 0.000 1.159 545 T CB -0.017 68.841 68.868 -0.017 0.000 1.007 545 T HN 0.685 nan 8.240 nan 0.000 0.514 546 S N 1.334 117.028 115.700 -0.010 0.000 2.105 546 S HA -0.148 4.321 4.470 -0.001 0.000 0.242 546 S C 0.687 175.285 174.600 -0.004 0.000 1.128 546 S CA 0.979 59.176 58.200 -0.006 0.000 1.482 546 S CB -0.685 62.511 63.200 -0.006 0.000 1.865 546 S HN 0.827 nan 8.310 nan 0.000 0.577 547 E N 1.031 121.226 120.200 -0.008 0.000 3.167 547 E HA 0.349 4.698 4.350 -0.001 0.000 0.210 547 E C -0.656 175.939 176.600 -0.008 0.000 1.004 547 E CA -0.050 56.347 56.400 -0.005 0.000 1.256 547 E CB 0.791 30.486 29.700 -0.008 0.000 1.193 547 E HN 0.392 nan 8.360 nan 0.000 0.448 548 V N 2.572 122.482 119.914 -0.007 0.000 2.397 548 V HA 0.021 4.140 4.120 -0.001 0.000 0.262 548 V C 0.920 177.012 176.094 -0.003 0.000 1.047 548 V CA -0.229 62.064 62.300 -0.012 0.000 1.003 548 V CB 0.044 31.858 31.823 -0.015 0.000 1.037 548 V HN 0.268 nan 8.190 nan 0.000 0.480 549 S N 3.460 119.160 115.700 -0.001 0.000 2.585 549 S HA 0.220 4.690 4.470 -0.001 0.000 0.273 549 S C 0.942 175.534 174.600 -0.014 0.000 1.339 549 S CA -0.158 58.055 58.200 0.022 0.000 1.028 549 S CB 1.402 64.627 63.200 0.041 0.000 0.906 549 S HN 0.645 nan 8.310 nan 0.000 0.528 550 T N 0.514 115.047 114.554 -0.036 0.000 3.033 550 T HA 0.225 4.575 4.350 -0.001 0.000 0.248 550 T C -0.628 173.830 174.700 -0.403 0.000 1.040 550 T CA 0.826 62.770 62.100 -0.260 0.000 1.133 550 T CB -0.248 68.393 68.868 -0.378 0.000 0.895 550 T HN 0.665 nan 8.240 nan 0.000 0.465 551 Y N 1.033 121.457 120.300 0.206 0.000 2.570 551 Y HA 0.657 5.206 4.550 -0.001 0.000 0.345 551 Y C 0.214 176.297 175.900 0.304 0.000 1.014 551 Y CA -1.391 56.864 58.100 0.259 0.000 1.063 551 Y CB 1.964 40.613 38.460 0.315 0.000 1.272 551 Y HN 0.088 nan 8.280 nan 0.000 0.477 552 S N 1.510 117.466 115.700 0.427 0.000 2.643 552 S HA 0.846 5.315 4.470 -0.001 0.000 0.270 552 S C -1.313 173.410 174.600 0.205 0.000 1.166 552 S CA -0.954 57.404 58.200 0.263 0.000 0.815 552 S CB 2.366 65.625 63.200 0.099 0.000 1.139 552 S HN 0.841 nan 8.310 nan 0.000 0.472 553 M N 1.891 121.552 119.600 0.102 0.000 2.366 553 M HA 0.471 4.950 4.480 -0.001 0.000 0.287 553 M C -2.041 174.221 176.300 -0.063 0.000 1.083 553 M CA -0.058 55.233 55.300 -0.014 0.000 0.934 553 M CB 1.607 34.288 32.600 0.134 0.000 1.852 553 M HN 1.286 nan 8.290 nan 0.000 0.502 554 S N 2.566 118.092 115.700 -0.289 0.000 2.627 554 S HA 0.897 5.366 4.470 -0.001 0.000 0.283 554 S C -1.410 172.805 174.600 -0.641 0.000 1.127 554 S CA -0.673 57.404 58.200 -0.206 0.000 0.863 554 S CB 1.829 64.993 63.200 -0.059 0.000 1.121 554 S HN 0.527 nan 8.310 nan 0.000 0.479 555 F N 0.511 120.376 119.950 -0.140 0.000 2.496 555 F HA 0.532 5.059 4.527 -0.001 0.000 0.341 555 F C 0.156 175.704 175.800 -0.419 0.000 1.134 555 F CA -0.435 57.333 58.000 -0.387 0.000 0.968 555 F CB 2.201 41.001 39.000 -0.334 0.000 1.205 555 F HN 0.553 nan 8.300 nan 0.000 0.436 556 T N 3.147 117.473 114.554 -0.381 0.000 2.792 556 T HA 0.297 4.647 4.350 -0.001 0.000 0.280 556 T C -1.024 173.539 174.700 -0.228 0.000 0.990 556 T CA -0.528 61.468 62.100 -0.174 0.000 0.960 556 T CB 0.899 69.692 68.868 -0.124 0.000 0.939 556 T HN 0.392 nan 8.240 nan 0.000 0.439 557 W N 3.400 124.794 121.300 0.156 0.000 2.429 557 W HA 0.536 5.195 4.660 -0.001 0.000 0.314 557 W C 0.401 177.072 176.519 0.253 0.000 1.062 557 W CA -0.782 56.725 57.345 0.269 0.000 1.211 557 W CB 1.541 31.300 29.460 0.498 0.000 1.305 557 W HN 0.706 nan 8.180 nan 0.000 0.476 558 S N 2.752 118.688 115.700 0.393 0.000 2.599 558 S HA 0.868 5.338 4.470 -0.001 0.000 0.287 558 S C -1.244 173.578 174.600 0.369 0.000 1.105 558 S CA -0.677 57.582 58.200 0.098 0.000 0.899 558 S CB 2.434 65.587 63.200 -0.078 0.000 1.100 558 S HN 0.535 nan 8.310 nan 0.000 0.482 559 W N -0.721 120.643 121.300 0.107 0.000 2.937 559 W HA 0.641 5.300 4.660 -0.001 0.000 0.360 559 W C -1.519 175.004 176.519 0.008 0.000 1.215 559 W CA -1.000 56.409 57.345 0.107 0.000 1.183 559 W CB -0.002 29.617 29.460 0.266 0.000 1.458 559 W HN 0.640 nan 8.180 nan 0.000 0.574 560 E N 1.723 122.043 120.200 0.200 0.000 2.493 560 E HA 0.162 4.512 4.350 -0.001 0.000 0.255 560 E C 0.275 176.872 176.600 -0.005 0.000 0.999 560 E CA 0.287 56.712 56.400 0.041 0.000 0.934 560 E CB 0.882 30.607 29.700 0.042 0.000 0.940 560 E HN 0.424 nan 8.360 nan 0.000 0.473 561 S N 2.452 118.095 115.700 -0.096 0.000 2.558 561 S HA 0.184 4.653 4.470 -0.001 0.000 0.293 561 S C 1.230 175.811 174.600 -0.031 0.000 1.292 561 S CA 0.926 59.066 58.200 -0.101 0.000 1.063 561 S CB 0.224 63.360 63.200 -0.106 0.000 0.831 561 S HN 0.816 nan 8.310 nan 0.000 0.499 562 G N 3.726 112.529 108.800 0.005 0.000 2.195 562 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.246 562 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.246 562 G C 0.027 174.926 174.900 -0.001 0.000 0.984 562 G CA 0.407 45.514 45.100 0.010 0.000 0.633 562 G HN 0.720 nan 8.290 nan 0.000 0.525 563 K N -0.903 119.471 120.400 -0.044 0.000 2.132 563 K HA 0.542 4.862 4.320 -0.001 0.000 0.241 563 K C 0.912 177.372 176.600 -0.234 0.000 1.000 563 K CA -0.633 55.480 56.287 -0.289 0.000 0.911 563 K CB 0.544 32.569 32.500 -0.791 0.000 1.093 563 K HN 0.330 nan 8.250 nan 0.000 0.460 564 Y N -1.288 119.027 120.300 0.024 0.000 4.396 564 Y HA -0.306 4.244 4.550 -0.001 0.000 0.216 564 Y C 1.588 177.491 175.900 0.005 0.000 1.080 564 Y CA 1.037 59.107 58.100 -0.050 0.000 1.811 564 Y CB -3.306 34.998 38.460 -0.261 0.000 1.591 564 Y HN 0.857 nan 8.280 nan 0.000 0.626 565 T N -4.351 110.294 114.554 0.152 0.000 2.802 565 T HA -0.268 4.082 4.350 -0.001 0.000 0.269 565 T C 1.606 176.364 174.700 0.097 0.000 1.062 565 T CA 2.042 64.217 62.100 0.125 0.000 1.133 565 T CB -0.585 68.334 68.868 0.084 0.000 0.852 565 T HN 0.740 nan 8.240 nan 0.000 0.485 566 T N -1.931 112.678 114.554 0.091 0.000 3.040 566 T HA 0.233 4.583 4.350 -0.001 0.000 0.250 566 T C 0.528 175.270 174.700 0.069 0.000 1.058 566 T CA -0.515 61.626 62.100 0.067 0.000 0.988 566 T CB 0.081 68.979 68.868 0.050 0.000 0.993 566 T HN 0.320 nan 8.240 nan 0.000 0.519 567 E N 2.306 122.561 120.200 0.092 0.000 2.392 567 E HA 0.272 4.622 4.350 -0.001 0.000 0.256 567 E C -0.386 176.278 176.600 0.107 0.000 1.145 567 E CA 0.072 56.533 56.400 0.100 0.000 0.929 567 E CB 0.711 30.465 29.700 0.091 0.000 0.998 567 E HN 0.204 nan 8.360 nan 0.000 0.442 568 T N 1.660 116.314 114.554 0.167 0.000 2.837 568 T HA 0.208 4.558 4.350 -0.001 0.000 0.285 568 T C -0.166 174.575 174.700 0.067 0.000 0.984 568 T CA -0.505 61.672 62.100 0.129 0.000 1.049 568 T CB 0.206 69.144 68.868 0.116 0.000 0.947 568 T HN 0.219 nan 8.240 nan 0.000 0.472 569 F N 3.428 123.296 119.950 -0.138 0.000 2.533 569 F HA 0.449 4.976 4.527 -0.001 0.000 0.378 569 F C 0.219 175.836 175.800 -0.307 0.000 1.070 569 F CA -0.958 56.870 58.000 -0.286 0.000 1.172 569 F CB -0.309 38.561 39.000 -0.218 0.000 1.085 569 F HN 0.620 nan 8.300 nan 0.000 0.552 570 A N 4.347 126.535 122.820 -1.053 0.000 2.509 570 A HA 0.539 4.859 4.320 -0.001 0.000 0.282 570 A C -0.423 176.624 177.584 -0.895 0.000 1.054 570 A CA -0.318 51.237 52.037 -0.803 0.000 0.820 570 A CB 0.434 19.227 19.000 -0.345 0.000 1.333 570 A HN 0.756 nan 8.150 nan 0.000 0.409 571 T N 0.109 114.167 114.554 -0.825 0.000 2.934 571 T HA 0.575 4.925 4.350 -0.001 0.000 0.283 571 T C 0.105 174.665 174.700 -0.233 0.000 1.005 571 T CA -0.689 61.072 62.100 -0.564 0.000 1.041 571 T CB 0.720 69.244 68.868 -0.573 0.000 1.042 571 T HN 0.596 nan 8.240 nan 0.000 0.505 572 N N 0.435 119.088 118.700 -0.079 0.000 2.483 572 N HA 0.371 5.111 4.740 -0.001 0.000 0.269 572 N C -0.326 175.245 175.510 0.103 0.000 1.209 572 N CA -0.745 52.319 53.050 0.023 0.000 0.969 572 N CB 0.643 39.181 38.487 0.085 0.000 1.173 572 N HN 0.554 nan 8.380 nan 0.000 0.475 573 S N 0.921 116.681 115.700 0.100 0.000 2.549 573 S HA 0.009 4.478 4.470 -0.001 0.000 0.283 573 S C -0.881 173.870 174.600 0.252 0.000 1.320 573 S CA 0.029 58.315 58.200 0.143 0.000 1.058 573 S CB -0.079 63.170 63.200 0.082 0.000 0.882 573 S HN 0.384 nan 8.310 nan 0.000 0.498 574 Y N 2.051 122.464 120.300 0.188 0.000 2.376 574 Y HA 0.404 4.954 4.550 -0.001 0.000 0.340 574 Y C -0.023 176.063 175.900 0.311 0.000 0.965 574 Y CA -0.501 57.752 58.100 0.255 0.000 1.078 574 Y CB 1.283 39.937 38.460 0.323 0.000 1.193 574 Y HN 0.548 nan 8.280 nan 0.000 0.452 575 T N 7.460 121.818 114.554 -0.326 0.000 2.867 575 T HA 0.651 5.000 4.350 -0.001 0.000 0.282 575 T C -1.245 173.354 174.700 -0.168 0.000 1.000 575 T CA -0.223 61.771 62.100 -0.176 0.000 1.042 575 T CB 0.592 69.372 68.868 -0.147 0.000 0.973 575 T HN 0.524 nan 8.240 nan 0.000 0.465 576 F N -0.830 119.078 119.950 -0.071 0.000 2.877 576 F HA 0.803 5.330 4.527 -0.001 0.000 0.319 576 F C -0.758 175.108 175.800 0.110 0.000 1.174 576 F CA -1.281 56.746 58.000 0.046 0.000 0.903 576 F CB 0.857 39.997 39.000 0.234 0.000 1.357 576 F HN 0.633 nan 8.300 nan 0.000 0.472 577 S N -0.086 115.771 115.700 0.261 0.000 2.656 577 S HA 0.911 5.381 4.470 -0.001 0.000 0.273 577 S C -1.757 173.039 174.600 0.328 0.000 1.168 577 S CA -0.469 57.763 58.200 0.053 0.000 0.817 577 S CB 2.379 65.564 63.200 -0.025 0.000 1.146 577 S HN 1.941 nan 8.310 nan 0.000 0.475 578 Y N -1.799 118.599 120.300 0.163 0.000 2.702 578 Y HA 0.683 5.232 4.550 -0.001 0.000 0.336 578 Y C -1.459 174.579 175.900 0.229 0.000 1.203 578 Y CA -1.644 56.595 58.100 0.232 0.000 1.072 578 Y CB 0.181 38.761 38.460 0.200 0.000 1.327 578 Y HN 0.726 nan 8.280 nan 0.000 0.456 579 I N 2.960 123.841 120.570 0.518 0.000 2.556 579 I HA 0.488 4.658 4.170 -0.001 0.000 0.284 579 I C 0.627 176.952 176.117 0.346 0.000 1.114 579 I CA -0.175 61.291 61.300 0.276 0.000 1.418 579 I CB 0.833 38.923 38.000 0.150 0.000 1.394 579 I HN 0.817 nan 8.210 nan 0.000 0.552 580 A N 4.785 127.677 122.820 0.120 0.000 2.286 580 A HA 0.237 4.557 4.320 -0.001 0.000 0.286 580 A C 0.848 178.472 177.584 0.067 0.000 1.097 580 A CA -0.439 51.656 52.037 0.097 0.000 0.821 580 A CB 0.995 19.948 19.000 -0.078 0.000 1.076 580 A HN 0.749 nan 8.150 nan 0.000 0.490 581 Q N 0.231 120.057 119.800 0.043 0.000 2.084 581 Q HA -0.102 4.238 4.340 -0.001 0.000 0.202 581 Q C 0.553 176.554 176.000 0.002 0.000 0.978 581 Q CA 2.344 58.164 55.803 0.029 0.000 0.844 581 Q CB -0.057 28.655 28.738 -0.043 0.000 0.898 581 Q HN 0.882 nan 8.270 nan 0.000 0.426 582 E N 0.000 120.175 120.200 -0.042 0.000 2.725 582 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 582 E CA 0.000 56.370 56.400 -0.051 0.000 0.976 582 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 582 E HN 0.000 nan 8.360 nan 0.000 0.440