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 3dxb_1_F DATA FIRST_RESID 346 DATA SEQUENCE DKIIHLTDDS FDTDVLKADG AILVDFWAEW CGPCKMIAPI LDEIADEYQG DATA SEQUENCE KLTVAKLNID QNPGTAPKYG IRGIPTLLLF KNGEVAATKV GALSKGQLKE DATA SEQUENCE FLDANLAGSA MESTVMVLRN MVDPKDIDDD LEGEVTEECG KFGAVNRVII DATA SEQUENCE YQEKQGEEED AEIIVKIFVE FSIASETHKA IQALNGRWFA GRKVVAEVYD DATA SEQUENCE QERFDNSDLS A 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 346 D HA 0.000 nan 4.640 nan 0.000 0.175 346 D C 0.000 176.296 176.300 -0.006 0.000 2.045 346 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 346 D CB 0.000 40.797 40.800 -0.006 0.000 0.688 347 K N -0.292 120.101 120.400 -0.011 0.000 2.409 347 K HA 0.834 5.154 4.320 -0.000 0.000 0.252 347 K C -1.303 175.284 176.600 -0.022 0.000 1.036 347 K CA -0.583 55.694 56.287 -0.017 0.000 0.871 347 K CB 2.131 34.621 32.500 -0.016 0.000 1.374 347 K HN 0.202 nan 8.250 nan 0.000 0.459 348 I N 2.666 123.218 120.570 -0.031 0.000 2.474 348 I HA 0.250 4.420 4.170 -0.000 0.000 0.287 348 I C 0.117 176.222 176.117 -0.020 0.000 1.048 348 I CA -0.343 60.932 61.300 -0.042 0.000 1.383 348 I CB 0.736 38.694 38.000 -0.070 0.000 1.412 348 I HN 0.384 nan 8.210 nan 0.000 0.531 349 I N 5.497 126.049 120.570 -0.031 0.000 2.529 349 I HA 0.017 4.186 4.170 -0.000 0.000 0.284 349 I C 0.582 176.715 176.117 0.026 0.000 1.082 349 I CA -0.066 61.227 61.300 -0.010 0.000 1.406 349 I CB 0.209 38.176 38.000 -0.056 0.000 1.405 349 I HN 0.572 nan 8.210 nan 0.000 0.548 350 H N 7.798 126.861 119.070 -0.013 0.000 2.761 350 H HA 0.364 4.920 4.556 -0.000 0.000 0.284 350 H C -0.917 174.430 175.328 0.031 0.000 1.105 350 H CA -0.574 55.491 56.048 0.029 0.000 1.352 350 H CB 0.583 30.372 29.762 0.045 0.000 1.423 350 H HN 0.459 nan 8.280 nan 0.000 0.464 351 L N 4.608 125.684 121.223 -0.246 0.000 2.399 351 L HA 0.275 4.615 4.340 -0.000 0.000 0.266 351 L C 0.932 177.717 176.870 -0.141 0.000 1.114 351 L CA -0.486 54.279 54.840 -0.125 0.000 0.804 351 L CB 1.532 43.560 42.059 -0.052 0.000 1.146 351 L HN 0.656 nan 8.230 nan 0.000 0.451 352 T N -3.806 110.766 114.554 0.029 0.000 2.907 352 T HA 0.271 4.620 4.350 -0.000 0.000 0.290 352 T C 0.368 175.142 174.700 0.123 0.000 1.066 352 T CA -0.815 61.325 62.100 0.066 0.000 1.012 352 T CB 1.794 70.721 68.868 0.098 0.000 1.184 352 T HN 0.422 nan 8.240 nan 0.000 0.522 353 D N 0.400 120.855 120.400 0.092 0.000 2.182 353 D HA -0.084 4.556 4.640 -0.000 0.000 0.201 353 D C 1.361 177.724 176.300 0.105 0.000 0.986 353 D CA 1.195 55.245 54.000 0.084 0.000 0.847 353 D CB -0.073 40.753 40.800 0.042 0.000 0.942 353 D HN 0.552 nan 8.370 nan 0.000 0.467 354 D N -0.477 119.977 120.400 0.091 0.000 2.194 354 D HA -0.066 4.574 4.640 -0.000 0.000 0.204 354 D C 2.094 178.449 176.300 0.092 0.000 0.964 354 D CA 0.881 54.930 54.000 0.081 0.000 0.846 354 D CB -0.071 40.766 40.800 0.062 0.000 0.962 354 D HN 0.215 nan 8.370 nan 0.000 0.490 355 S N -0.637 115.122 115.700 0.100 0.000 2.501 355 S HA -0.027 4.443 4.470 -0.000 0.000 0.220 355 S C 1.904 176.544 174.600 0.066 0.000 0.997 355 S CA -0.323 57.919 58.200 0.069 0.000 0.919 355 S CB -0.522 62.708 63.200 0.050 0.000 0.778 355 S HN 0.118 nan 8.310 nan 0.000 0.523 356 F N 2.995 122.930 119.950 -0.026 0.000 2.091 356 F HA -0.178 4.348 4.527 -0.000 0.000 0.299 356 F C 2.063 177.819 175.800 -0.073 0.000 1.103 356 F CA 2.136 60.101 58.000 -0.058 0.000 1.228 356 F CB -0.632 38.360 39.000 -0.013 0.000 0.984 356 F HN 0.282 nan 8.300 nan 0.000 0.477 357 D N -1.141 119.375 120.400 0.194 0.000 2.092 357 D HA -0.190 4.449 4.640 -0.000 0.000 0.193 357 D C 2.115 178.405 176.300 -0.017 0.000 0.994 357 D CA 2.216 56.278 54.000 0.103 0.000 0.828 357 D CB -0.180 40.687 40.800 0.111 0.000 0.963 357 D HN 0.270 nan 8.370 nan 0.000 0.450 358 T N -0.269 114.274 114.554 -0.019 0.000 2.737 358 T HA -0.111 4.239 4.350 -0.000 0.000 0.265 358 T C 1.252 175.891 174.700 -0.101 0.000 1.038 358 T CA 1.364 63.440 62.100 -0.041 0.000 1.144 358 T CB -0.352 68.507 68.868 -0.015 0.000 0.866 358 T HN 0.127 nan 8.240 nan 0.000 0.434 359 D N 0.292 120.602 120.400 -0.150 0.000 2.178 359 D HA -0.000 4.639 4.640 -0.000 0.000 0.202 359 D C 2.029 178.134 176.300 -0.326 0.000 0.974 359 D CA 0.610 54.486 54.000 -0.207 0.000 0.841 359 D CB -0.033 40.642 40.800 -0.209 0.000 0.953 359 D HN 0.267 nan 8.370 nan 0.000 0.478 360 V N -0.274 119.340 119.914 -0.501 0.000 2.939 360 V HA 0.059 4.178 4.120 -0.000 0.000 0.228 360 V C 2.381 178.203 176.094 -0.453 0.000 1.162 360 V CA 0.084 61.967 62.300 -0.695 0.000 1.222 360 V CB -0.386 30.527 31.823 -1.516 0.000 1.053 360 V HN 0.041 nan 8.190 nan 0.000 0.504 361 L N 0.041 121.051 121.223 -0.354 0.000 2.141 361 L HA -0.069 4.270 4.340 -0.000 0.000 0.209 361 L C 1.979 178.827 176.870 -0.036 0.000 1.094 361 L CA 1.577 56.352 54.840 -0.108 0.000 0.763 361 L CB -0.419 41.662 42.059 0.035 0.000 0.908 361 L HN 0.316 nan 8.230 nan 0.000 0.437 362 K N -0.149 120.216 120.400 -0.058 0.000 2.399 362 K HA 0.288 4.608 4.320 -0.000 0.000 0.204 362 K C 0.440 177.017 176.600 -0.038 0.000 1.023 362 K CA -0.278 55.993 56.287 -0.025 0.000 1.127 362 K CB 0.718 33.213 32.500 -0.010 0.000 0.856 362 K HN 0.116 nan 8.250 nan 0.000 0.514 363 A N 1.539 124.318 122.820 -0.068 0.000 2.351 363 A HA 0.140 4.459 4.320 -0.000 0.000 0.257 363 A C -0.496 177.067 177.584 -0.035 0.000 1.087 363 A CA -0.346 51.652 52.037 -0.065 0.000 0.798 363 A CB 0.295 19.233 19.000 -0.104 0.000 1.033 363 A HN 0.082 nan 8.150 nan 0.000 0.488 364 D N 0.543 120.926 120.400 -0.028 0.000 2.304 364 D HA 0.496 5.135 4.640 -0.000 0.000 0.250 364 D C 0.821 177.112 176.300 -0.015 0.000 1.107 364 D CA 1.657 55.647 54.000 -0.017 0.000 0.885 364 D CB 0.879 41.670 40.800 -0.014 0.000 1.192 364 D HN 1.173 nan 8.370 nan 0.000 0.436 365 G N 0.750 109.547 108.800 -0.006 0.000 2.814 365 G HA2 0.189 4.149 3.960 -0.000 0.000 0.677 365 G HA3 0.189 4.149 3.960 -0.000 0.000 0.677 365 G C -0.086 174.816 174.900 0.004 0.000 1.429 365 G CA -0.511 44.589 45.100 0.000 0.000 0.868 365 G HN 0.739 nan 8.290 nan 0.000 0.553 366 A N 0.459 123.284 122.820 0.010 0.000 2.425 366 A HA 0.605 4.925 4.320 -0.000 0.000 0.249 366 A C 0.509 178.099 177.584 0.010 0.000 1.084 366 A CA 0.157 52.204 52.037 0.017 0.000 0.781 366 A CB 0.119 19.121 19.000 0.004 0.000 1.019 366 A HN 1.264 nan 8.150 nan 0.000 0.490 367 I N 2.764 123.357 120.570 0.037 0.000 2.436 367 I HA 0.279 4.449 4.170 -0.000 0.000 0.289 367 I C -0.718 175.437 176.117 0.064 0.000 1.010 367 I CA -0.622 60.683 61.300 0.008 0.000 1.098 367 I CB 1.193 39.149 38.000 -0.073 0.000 1.266 367 I HN 0.557 nan 8.210 nan 0.000 0.434 368 L N 7.827 129.056 121.223 0.009 0.000 2.255 368 L HA 0.460 4.800 4.340 -0.000 0.000 0.289 368 L C -0.526 176.333 176.870 -0.017 0.000 1.046 368 L CA -0.201 54.654 54.840 0.026 0.000 0.816 368 L CB 1.201 43.253 42.059 -0.012 0.000 1.197 368 L HN 0.332 nan 8.230 nan 0.000 0.427 369 V N 4.374 124.303 119.914 0.026 0.000 2.407 369 V HA 0.322 4.442 4.120 -0.000 0.000 0.278 369 V C -0.469 175.527 176.094 -0.164 0.000 1.037 369 V CA -0.558 61.678 62.300 -0.107 0.000 0.900 369 V CB 1.484 33.263 31.823 -0.074 0.000 0.983 369 V HN 0.724 nan 8.190 nan 0.000 0.459 370 D N 4.239 124.509 120.400 -0.216 0.000 2.392 370 D HA 0.373 5.013 4.640 -0.000 0.000 0.228 370 D C -0.790 175.458 176.300 -0.087 0.000 1.074 370 D CA -0.330 53.599 54.000 -0.118 0.000 0.838 370 D CB 0.647 41.374 40.800 -0.122 0.000 1.067 370 D HN 0.267 nan 8.370 nan 0.000 0.511 371 F N 5.178 125.224 119.950 0.160 0.000 2.424 371 F HA 0.416 4.943 4.527 -0.001 0.000 0.356 371 F C 0.315 176.229 175.800 0.190 0.000 1.110 371 F CA -0.445 57.653 58.000 0.163 0.000 1.161 371 F CB 0.549 39.599 39.000 0.083 0.000 1.115 371 F HN 0.309 nan 8.300 nan 0.000 0.507 372 W N 2.305 123.627 121.300 0.036 0.000 3.003 372 W HA 0.885 5.544 4.660 -0.000 0.000 0.362 372 W C -2.013 174.381 176.519 -0.209 0.000 1.213 372 W CA -1.858 55.423 57.345 -0.107 0.000 1.157 372 W CB 1.273 30.662 29.460 -0.119 0.000 1.493 372 W HN 0.661 nan 8.180 nan 0.000 0.589 373 A N 0.404 122.900 122.820 -0.541 0.000 2.604 373 A HA 0.438 4.758 4.320 -0.000 0.000 0.295 373 A C 0.462 177.620 177.584 -0.710 0.000 1.067 373 A CA -0.360 51.058 52.037 -1.031 0.000 0.683 373 A CB 1.801 20.004 19.000 -1.328 0.000 1.281 373 A HN 0.585 nan 8.150 nan 0.000 0.407 374 E N 0.826 120.674 120.200 -0.587 0.000 2.110 374 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 374 E C 1.568 178.147 176.600 -0.035 0.000 0.988 374 E CA 2.023 58.373 56.400 -0.083 0.000 0.804 374 E CB -0.057 29.657 29.700 0.024 0.000 0.745 374 E HN 0.865 nan 8.360 nan 0.000 0.458 375 W N -0.125 121.206 121.300 0.051 0.000 2.678 375 W HA 0.101 4.761 4.660 -0.000 0.000 0.256 375 W C 0.880 177.437 176.519 0.064 0.000 1.280 375 W CA -0.405 56.969 57.345 0.048 0.000 1.345 375 W CB -1.225 28.246 29.460 0.018 0.000 1.118 375 W HN -0.052 nan 8.180 nan 0.000 0.629 376 C N 4.328 123.455 119.300 -0.289 0.000 2.667 376 C HA 0.426 4.886 4.460 -0.000 0.000 0.392 376 C C 2.225 177.225 174.990 0.015 0.000 1.332 376 C CA 0.755 59.671 59.018 -0.169 0.000 1.594 376 C CB -0.464 27.016 27.740 -0.434 0.000 2.345 376 C HN 0.481 nan 8.230 nan 0.000 0.594 377 G N 6.788 115.641 108.800 0.089 0.000 2.421 377 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.216 377 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.216 377 G C -0.623 174.301 174.900 0.040 0.000 1.171 377 G CA 0.990 46.133 45.100 0.072 0.000 0.775 377 G HN 0.660 nan 8.290 nan 0.000 0.543 378 P HA 0.070 nan 4.420 nan 0.000 0.223 378 P C 1.639 178.939 177.300 0.001 0.000 1.151 378 P CA 0.459 63.568 63.100 0.016 0.000 0.787 378 P CB -0.060 31.652 31.700 0.020 0.000 0.788 379 C N -0.037 119.268 119.300 0.008 0.000 2.440 379 C HA -0.049 4.410 4.460 -0.000 0.000 0.278 379 C C 2.417 177.385 174.990 -0.036 0.000 1.295 379 C CA 0.824 59.849 59.018 0.011 0.000 1.738 379 C CB -1.235 26.564 27.740 0.097 0.000 1.987 379 C HN 0.292 nan 8.230 nan 0.000 0.492 380 K N 0.527 120.920 120.400 -0.011 0.000 2.155 380 K HA -0.073 4.247 4.320 -0.000 0.000 0.203 380 K C 2.042 178.617 176.600 -0.042 0.000 1.052 380 K CA 1.032 57.299 56.287 -0.033 0.000 0.948 380 K CB -0.289 32.217 32.500 0.011 0.000 0.728 380 K HN 0.522 nan 8.250 nan 0.000 0.448 381 M N 1.528 121.114 119.600 -0.024 0.000 2.149 381 M HA -0.134 4.346 4.480 -0.000 0.000 0.261 381 M C 1.885 178.159 176.300 -0.042 0.000 1.064 381 M CA 1.668 56.953 55.300 -0.024 0.000 1.102 381 M CB -0.068 32.525 32.600 -0.011 0.000 1.369 381 M HN 0.215 nan 8.290 nan 0.000 0.408 382 I N -2.797 117.737 120.570 -0.059 0.000 3.603 382 I HA 0.278 4.447 4.170 -0.000 0.000 0.297 382 I C 2.091 178.145 176.117 -0.105 0.000 1.269 382 I CA 0.579 61.834 61.300 -0.074 0.000 1.361 382 I CB -0.643 37.311 38.000 -0.076 0.000 1.063 382 I HN 0.156 nan 8.210 nan 0.000 0.448 383 A N 3.234 125.974 122.820 -0.132 0.000 1.865 383 A HA -0.066 4.253 4.320 -0.000 0.000 0.217 383 A C 0.436 177.945 177.584 -0.125 0.000 1.191 383 A CA 2.053 53.984 52.037 -0.176 0.000 0.623 383 A CB -2.118 16.753 19.000 -0.214 0.000 0.826 383 A HN 0.453 nan 8.150 nan 0.000 0.444 384 P HA -0.101 nan 4.420 nan 0.000 0.220 384 P C 1.471 178.742 177.300 -0.049 0.000 1.148 384 P CA 0.977 64.040 63.100 -0.061 0.000 0.803 384 P CB -0.176 31.497 31.700 -0.044 0.000 0.782 385 I N -0.623 119.916 120.570 -0.051 0.000 2.202 385 I HA -0.206 3.964 4.170 -0.000 0.000 0.242 385 I C 2.569 178.661 176.117 -0.040 0.000 1.091 385 I CA 1.195 62.473 61.300 -0.036 0.000 1.368 385 I CB -0.674 37.304 38.000 -0.038 0.000 1.058 385 I HN -0.170 nan 8.210 nan 0.000 0.410 386 L N 0.190 121.371 121.223 -0.071 0.000 2.131 386 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 386 L C 2.082 178.914 176.870 -0.063 0.000 1.092 386 L CA 1.023 55.814 54.840 -0.081 0.000 0.759 386 L CB -0.662 41.321 42.059 -0.127 0.000 0.903 386 L HN 0.265 nan 8.230 nan 0.000 0.435 387 D N 0.190 120.552 120.400 -0.064 0.000 2.097 387 D HA -0.188 4.452 4.640 -0.000 0.000 0.195 387 D C 2.094 178.385 176.300 -0.015 0.000 0.989 387 D CA 1.292 55.264 54.000 -0.046 0.000 0.827 387 D CB -0.022 40.748 40.800 -0.050 0.000 0.966 387 D HN 0.433 nan 8.370 nan 0.000 0.456 388 E N 0.121 120.318 120.200 -0.004 0.000 2.072 388 E HA -0.097 4.253 4.350 -0.000 0.000 0.191 388 E C 2.208 178.850 176.600 0.070 0.000 0.985 388 E CA 0.282 56.696 56.400 0.022 0.000 0.801 388 E CB 0.136 29.848 29.700 0.020 0.000 0.750 388 E HN 0.205 nan 8.360 nan 0.000 0.452 389 I N 1.350 121.968 120.570 0.079 0.000 2.286 389 I HA -0.228 3.941 4.170 -0.000 0.000 0.248 389 I C 2.485 178.695 176.117 0.156 0.000 1.115 389 I CA 1.087 62.480 61.300 0.154 0.000 1.392 389 I CB -1.381 36.618 38.000 -0.002 0.000 1.065 389 I HN 0.023 nan 8.210 nan 0.000 0.418 390 A N 0.679 123.532 122.820 0.055 0.000 1.902 390 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 390 A C 1.989 179.606 177.584 0.055 0.000 1.181 390 A CA 1.979 54.038 52.037 0.037 0.000 0.623 390 A CB -0.542 18.453 19.000 -0.008 0.000 0.818 390 A HN 0.349 nan 8.150 nan 0.000 0.443 391 D N -0.385 120.041 120.400 0.044 0.000 2.103 391 D HA -0.072 4.567 4.640 -0.000 0.000 0.199 391 D C 1.944 178.260 176.300 0.026 0.000 0.978 391 D CA 1.391 55.406 54.000 0.025 0.000 0.829 391 D CB -0.432 40.373 40.800 0.008 0.000 0.981 391 D HN 0.631 nan 8.370 nan 0.000 0.464 392 E N -0.742 119.486 120.200 0.048 0.000 2.150 392 E HA -0.123 4.226 4.350 -0.000 0.000 0.193 392 E C 0.734 177.252 176.600 -0.136 0.000 0.985 392 E CA 0.632 57.007 56.400 -0.041 0.000 0.814 392 E CB 0.022 29.696 29.700 -0.043 0.000 0.752 392 E HN 0.381 nan 8.360 nan 0.000 0.466 393 Y N 1.222 121.511 120.300 -0.018 0.000 2.658 393 Y HA 0.092 4.641 4.550 -0.001 0.000 0.276 393 Y C 0.214 176.102 175.900 -0.018 0.000 1.167 393 Y CA -0.534 57.556 58.100 -0.017 0.000 1.230 393 Y CB 0.043 38.495 38.460 -0.013 0.000 1.144 393 Y HN -0.001 nan 8.280 nan 0.000 0.529 394 Q N -0.279 119.568 119.800 0.078 0.000 2.330 394 Q HA 0.332 4.672 4.340 -0.000 0.000 0.279 394 Q C 1.188 177.204 176.000 0.028 0.000 1.024 394 Q CA 0.798 56.627 55.803 0.043 0.000 0.900 394 Q CB 0.782 29.530 28.738 0.017 0.000 1.221 394 Q HN 0.505 nan 8.270 nan 0.000 0.396 395 G N 2.639 111.455 108.800 0.027 0.000 2.199 395 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.254 395 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.254 395 G C 0.727 175.646 174.900 0.031 0.000 0.982 395 G CA 0.438 45.550 45.100 0.020 0.000 0.632 395 G HN 0.595 nan 8.290 nan 0.000 0.529 396 K N -1.409 119.024 120.400 0.055 0.000 2.424 396 K HA 0.481 4.800 4.320 -0.000 0.000 0.198 396 K C 0.219 176.864 176.600 0.076 0.000 1.190 396 K CA 0.386 56.717 56.287 0.072 0.000 0.935 396 K CB 0.956 33.521 32.500 0.108 0.000 1.087 396 K HN 0.487 nan 8.250 nan 0.000 0.524 397 L N 0.868 122.142 121.223 0.086 0.000 2.472 397 L HA 0.362 4.702 4.340 -0.000 0.000 0.260 397 L C -1.572 175.312 176.870 0.022 0.000 0.963 397 L CA -0.094 54.770 54.840 0.040 0.000 0.829 397 L CB 2.462 44.525 42.059 0.006 0.000 1.348 397 L HN -0.098 nan 8.230 nan 0.000 0.408 398 T N 3.387 117.935 114.554 -0.010 0.000 2.797 398 T HA 0.638 4.987 4.350 -0.000 0.000 0.279 398 T C -0.542 174.129 174.700 -0.048 0.000 0.991 398 T CA -0.444 61.640 62.100 -0.027 0.000 0.979 398 T CB 1.548 70.392 68.868 -0.040 0.000 0.943 398 T HN 0.371 nan 8.240 nan 0.000 0.444 399 V N 2.330 122.212 119.914 -0.053 0.000 2.567 399 V HA 0.812 4.932 4.120 -0.000 0.000 0.289 399 V C 0.249 176.287 176.094 -0.093 0.000 1.049 399 V CA -0.653 61.601 62.300 -0.076 0.000 0.969 399 V CB 1.125 32.901 31.823 -0.078 0.000 0.995 399 V HN 1.121 nan 8.190 nan 0.000 0.471 400 A N 4.653 127.402 122.820 -0.119 0.000 2.520 400 A HA 0.788 5.108 4.320 -0.000 0.000 0.298 400 A C -0.835 176.658 177.584 -0.151 0.000 1.051 400 A CA -0.878 51.077 52.037 -0.137 0.000 0.690 400 A CB 1.624 20.512 19.000 -0.186 0.000 1.281 400 A HN 0.730 nan 8.150 nan 0.000 0.402 401 K N 1.281 121.611 120.400 -0.117 0.000 2.345 401 K HA 0.562 4.882 4.320 -0.000 0.000 0.255 401 K C -1.768 174.862 176.600 0.050 0.000 0.934 401 K CA -0.640 55.617 56.287 -0.049 0.000 0.801 401 K CB 2.497 34.910 32.500 -0.145 0.000 1.137 401 K HN 0.493 nan 8.250 nan 0.000 0.424 402 L N 3.430 124.702 121.223 0.083 0.000 2.318 402 L HA 0.266 4.606 4.340 -0.000 0.000 0.277 402 L C -0.453 176.427 176.870 0.018 0.000 1.008 402 L CA -0.430 54.431 54.840 0.036 0.000 0.846 402 L CB 0.908 42.962 42.059 -0.008 0.000 1.220 402 L HN 0.527 nan 8.230 nan 0.000 0.423 403 N N 4.711 123.281 118.700 -0.215 0.000 2.438 403 N HA 0.005 4.745 4.740 -0.000 0.000 0.267 403 N C 1.227 176.553 175.510 -0.306 0.000 1.222 403 N CA 0.150 52.780 53.050 -0.700 0.000 0.930 403 N CB 0.780 38.853 38.487 -0.690 0.000 1.083 403 N HN 0.809 nan 8.380 nan 0.000 0.476 404 I N 0.291 120.711 120.570 -0.251 0.000 2.928 404 I HA -0.010 4.160 4.170 -0.000 0.000 0.266 404 I C 0.896 176.990 176.117 -0.038 0.000 1.234 404 I CA 0.603 61.870 61.300 -0.055 0.000 1.483 404 I CB 0.088 38.098 38.000 0.017 0.000 1.097 404 I HN 0.216 nan 8.210 nan 0.000 0.455 405 D N 1.565 121.918 120.400 -0.079 0.000 2.120 405 D HA -0.129 4.511 4.640 -0.000 0.000 0.202 405 D C 2.236 178.525 176.300 -0.019 0.000 0.972 405 D CA 1.364 55.364 54.000 -0.001 0.000 0.837 405 D CB -0.123 40.705 40.800 0.046 0.000 0.989 405 D HN 0.555 nan 8.370 nan 0.000 0.469 406 Q N 0.069 119.833 119.800 -0.060 0.000 2.172 406 Q HA 0.018 4.358 4.340 -0.000 0.000 0.200 406 Q C 0.142 176.141 176.000 -0.003 0.000 0.964 406 Q CA 0.674 56.464 55.803 -0.021 0.000 0.855 406 Q CB 0.298 29.027 28.738 -0.014 0.000 0.918 406 Q HN 0.132 nan 8.270 nan 0.000 0.444 407 N N 0.561 119.251 118.700 -0.016 0.000 2.762 407 N HA 0.143 4.883 4.740 -0.000 0.000 0.252 407 N C -2.391 173.127 175.510 0.014 0.000 1.269 407 N CA -0.871 52.184 53.050 0.009 0.000 0.799 407 N CB 1.567 40.064 38.487 0.018 0.000 1.173 407 N HN 0.075 nan 8.380 nan 0.000 0.516 408 P HA 0.102 nan 4.420 nan 0.000 0.249 408 P C 1.244 178.540 177.300 -0.006 0.000 1.229 408 P CA 0.307 63.411 63.100 0.006 0.000 0.788 408 P CB 0.431 32.134 31.700 0.005 0.000 1.072 409 G N 0.098 108.894 108.800 -0.006 0.000 2.408 409 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.215 409 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.215 409 G C 1.338 176.211 174.900 -0.045 0.000 1.156 409 G CA 0.887 45.973 45.100 -0.022 0.000 0.793 409 G HN 0.171 nan 8.290 nan 0.000 0.535 410 T N 1.654 116.180 114.554 -0.047 0.000 2.770 410 T HA 0.135 4.485 4.350 -0.000 0.000 0.258 410 T C 2.862 177.540 174.700 -0.038 0.000 1.039 410 T CA 1.248 63.290 62.100 -0.097 0.000 1.143 410 T CB -0.365 68.349 68.868 -0.255 0.000 0.866 410 T HN 0.305 nan 8.240 nan 0.000 0.428 411 A N 2.319 125.100 122.820 -0.066 0.000 1.883 411 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 411 A C 0.069 177.526 177.584 -0.211 0.000 1.186 411 A CA 1.363 53.202 52.037 -0.330 0.000 0.624 411 A CB -1.662 17.100 19.000 -0.396 0.000 0.822 411 A HN 0.373 nan 8.150 nan 0.000 0.444 412 P HA -0.121 nan 4.420 nan 0.000 0.222 412 P C 0.892 178.125 177.300 -0.112 0.000 1.147 412 P CA 1.235 64.274 63.100 -0.101 0.000 0.790 412 P CB -0.063 31.593 31.700 -0.073 0.000 0.780 413 K N -2.002 118.312 120.400 -0.144 0.000 2.365 413 K HA -0.054 4.266 4.320 -0.000 0.000 0.199 413 K C 0.888 177.250 176.600 -0.398 0.000 1.045 413 K CA 1.011 57.141 56.287 -0.262 0.000 0.962 413 K CB -0.202 32.100 32.500 -0.330 0.000 0.759 413 K HN 0.299 nan 8.250 nan 0.000 0.469 414 Y N -0.306 119.934 120.300 -0.100 0.000 2.531 414 Y HA 0.196 4.746 4.550 -0.000 0.000 0.249 414 Y C 1.046 176.888 175.900 -0.095 0.000 1.168 414 Y CA -0.105 57.958 58.100 -0.062 0.000 1.226 414 Y CB 1.272 39.719 38.460 -0.021 0.000 1.177 414 Y HN 0.137 nan 8.280 nan 0.000 0.527 415 G N 1.198 109.985 108.800 -0.020 0.000 2.198 415 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.257 415 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.257 415 G C -0.137 174.727 174.900 -0.059 0.000 1.042 415 G CA -0.182 44.897 45.100 -0.035 0.000 0.791 415 G HN 0.149 nan 8.290 nan 0.000 0.502 416 I N -0.196 120.296 120.570 -0.131 0.000 2.556 416 I HA 0.277 4.447 4.170 -0.000 0.000 0.284 416 I C 1.385 177.443 176.117 -0.098 0.000 1.114 416 I CA 0.341 61.535 61.300 -0.178 0.000 1.418 416 I CB 0.783 38.527 38.000 -0.427 0.000 1.394 416 I HN 0.320 nan 8.210 nan 0.000 0.552 417 R N 3.788 124.257 120.500 -0.052 0.000 1.933 417 R HA 0.320 4.659 4.340 -0.000 0.000 0.167 417 R C 0.864 177.171 176.300 0.013 0.000 1.823 417 R CA -0.059 56.031 56.100 -0.016 0.000 1.418 417 R CB -0.529 29.768 30.300 -0.006 0.000 1.174 417 R HN 0.717 nan 8.270 nan 0.000 0.476 418 G N 1.712 110.526 108.800 0.024 0.000 2.476 418 G HA2 0.521 4.481 3.960 -0.000 0.000 0.286 418 G HA3 0.521 4.481 3.960 -0.000 0.000 0.286 418 G C -0.239 174.693 174.900 0.052 0.000 1.177 418 G CA -0.582 44.549 45.100 0.052 0.000 0.870 418 G HN 0.341 nan 8.290 nan 0.000 0.528 419 I N -1.079 119.532 120.570 0.069 0.000 2.646 419 I HA 0.619 4.788 4.170 -0.000 0.000 0.299 419 I C -2.481 173.660 176.117 0.041 0.000 1.036 419 I CA -2.893 58.441 61.300 0.057 0.000 1.074 419 I CB 2.659 40.675 38.000 0.026 0.000 1.258 419 I HN 0.250 nan 8.210 nan 0.000 0.430 420 P HA 0.309 nan 4.420 nan 0.000 0.277 420 P C -0.773 176.570 177.300 0.072 0.000 1.240 420 P CA -0.062 63.082 63.100 0.073 0.000 0.798 420 P CB 1.327 33.052 31.700 0.042 0.000 0.979 421 T N 2.226 116.864 114.554 0.141 0.000 2.881 421 T HA 0.492 4.842 4.350 -0.000 0.000 0.290 421 T C -0.255 174.565 174.700 0.199 0.000 1.000 421 T CA -0.433 61.749 62.100 0.136 0.000 0.978 421 T CB 0.693 69.641 68.868 0.134 0.000 0.997 421 T HN 0.186 nan 8.240 nan 0.000 0.443 422 L N 3.466 124.727 121.223 0.064 0.000 2.307 422 L HA 0.641 4.981 4.340 -0.000 0.000 0.284 422 L C -1.032 175.889 176.870 0.086 0.000 1.023 422 L CA -0.987 53.875 54.840 0.036 0.000 0.810 422 L CB 1.235 43.225 42.059 -0.114 0.000 1.231 422 L HN 0.320 nan 8.230 nan 0.000 0.423 423 L N 3.883 125.194 121.223 0.147 0.000 2.356 423 L HA 0.475 4.815 4.340 -0.000 0.000 0.277 423 L C -0.664 176.236 176.870 0.051 0.000 0.996 423 L CA -0.269 54.621 54.840 0.083 0.000 0.822 423 L CB 1.869 43.989 42.059 0.102 0.000 1.256 423 L HN 0.374 nan 8.230 nan 0.000 0.413 424 L N 4.189 125.402 121.223 -0.018 0.000 2.257 424 L HA 0.541 4.880 4.340 -0.000 0.000 0.290 424 L C -1.108 175.648 176.870 -0.189 0.000 1.044 424 L CA 0.380 55.214 54.840 -0.010 0.000 0.810 424 L CB 0.177 42.241 42.059 0.009 0.000 1.193 424 L HN 0.289 nan 8.230 nan 0.000 0.425 425 F N 4.688 124.630 119.950 -0.013 0.000 2.450 425 F HA 0.581 5.108 4.527 -0.000 0.000 0.332 425 F C 0.167 175.952 175.800 -0.025 0.000 1.093 425 F CA -0.490 57.501 58.000 -0.015 0.000 1.003 425 F CB 1.529 40.502 39.000 -0.046 0.000 1.151 425 F HN 0.337 nan 8.300 nan 0.000 0.474 426 K N 2.802 123.298 120.400 0.161 0.000 2.581 426 K HA 0.240 4.560 4.320 -0.000 0.000 0.249 426 K C -0.748 175.908 176.600 0.093 0.000 0.966 426 K CA -0.558 55.783 56.287 0.090 0.000 0.811 426 K CB 0.763 33.283 32.500 0.034 0.000 1.223 426 K HN 0.696 nan 8.250 nan 0.000 0.438 427 N N 2.833 121.577 118.700 0.073 0.000 2.727 427 N HA -0.217 4.523 4.740 -0.000 0.000 0.249 427 N C 0.492 176.059 175.510 0.095 0.000 1.048 427 N CA 1.672 54.758 53.050 0.059 0.000 0.714 427 N CB -1.191 37.316 38.487 0.033 0.000 0.959 427 N HN 1.133 nan 8.380 nan 0.000 0.544 428 G N -1.094 107.797 108.800 0.151 0.000 2.162 428 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 428 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 428 G C -0.176 174.889 174.900 0.275 0.000 0.976 428 G CA 0.777 46.003 45.100 0.211 0.000 0.655 428 G HN 0.593 nan 8.290 nan 0.000 0.533 429 E N -0.457 119.877 120.200 0.223 0.000 2.191 429 E HA 0.506 4.855 4.350 -0.000 0.000 0.274 429 E C -0.110 176.524 176.600 0.058 0.000 0.948 429 E CA -0.977 55.513 56.400 0.150 0.000 0.802 429 E CB 2.438 32.186 29.700 0.081 0.000 1.137 429 E HN 0.052 nan 8.360 nan 0.000 0.397 430 V N 2.968 122.850 119.914 -0.054 0.000 2.387 430 V HA 0.050 4.169 4.120 -0.000 0.000 0.260 430 V C 0.909 176.911 176.094 -0.153 0.000 1.054 430 V CA 0.403 62.520 62.300 -0.304 0.000 0.967 430 V CB 0.451 32.122 31.823 -0.252 0.000 1.036 430 V HN 0.887 nan 8.190 nan 0.000 0.481 431 A N 4.419 127.141 122.820 -0.164 0.000 1.935 431 A HA 0.654 4.973 4.320 -0.000 0.000 0.214 431 A C 1.082 178.607 177.584 -0.098 0.000 1.178 431 A CA 1.104 53.081 52.037 -0.100 0.000 0.640 431 A CB 0.123 19.064 19.000 -0.098 0.000 0.825 431 A HN 1.199 nan 8.150 nan 0.000 0.447 432 A N -1.923 120.846 122.820 -0.085 0.000 2.601 432 A HA 0.624 4.943 4.320 -0.000 0.000 0.291 432 A C -0.507 177.179 177.584 0.170 0.000 1.075 432 A CA 0.157 52.206 52.037 0.021 0.000 0.671 432 A CB 0.377 19.288 19.000 -0.148 0.000 1.277 432 A HN 0.878 nan 8.150 nan 0.000 0.417 433 T N -0.998 113.714 114.554 0.265 0.000 2.912 433 T HA 0.775 5.125 4.350 -0.000 0.000 0.299 433 T C -0.945 173.800 174.700 0.075 0.000 1.052 433 T CA -0.722 61.476 62.100 0.164 0.000 0.996 433 T CB 1.865 70.777 68.868 0.073 0.000 1.070 433 T HN 0.937 nan 8.240 nan 0.000 0.465 434 K N 1.749 122.066 120.400 -0.139 0.000 2.541 434 K HA 0.638 4.957 4.320 -0.000 0.000 0.250 434 K C -1.776 174.730 176.600 -0.156 0.000 0.950 434 K CA -0.715 55.392 56.287 -0.300 0.000 0.805 434 K CB 1.911 33.921 32.500 -0.817 0.000 1.166 434 K HN 0.617 nan 8.250 nan 0.000 0.430 435 V N 4.089 123.945 119.914 -0.095 0.000 2.398 435 V HA 0.858 4.978 4.120 -0.000 0.000 0.286 435 V C 0.481 176.547 176.094 -0.047 0.000 1.026 435 V CA 0.445 62.718 62.300 -0.044 0.000 0.868 435 V CB 0.548 32.361 31.823 -0.017 0.000 0.982 435 V HN 1.022 nan 8.190 nan 0.000 0.443 436 G N 4.080 112.862 108.800 -0.029 0.000 2.710 436 G HA2 0.299 4.259 3.960 -0.000 0.000 0.668 436 G HA3 0.299 4.259 3.960 -0.000 0.000 0.668 436 G C -0.103 174.772 174.900 -0.042 0.000 1.320 436 G CA -0.289 44.797 45.100 -0.022 0.000 0.860 436 G HN 1.476 nan 8.290 nan 0.000 0.538 437 A N -0.919 121.884 122.820 -0.029 0.000 2.386 437 A HA 0.788 5.108 4.320 -0.000 0.000 0.246 437 A C 0.014 177.568 177.584 -0.050 0.000 1.089 437 A CA 1.005 53.020 52.037 -0.036 0.000 0.790 437 A CB 1.148 20.136 19.000 -0.019 0.000 1.042 437 A HN 2.228 nan 8.150 nan 0.000 0.497 438 L N 0.100 121.291 121.223 -0.054 0.000 2.545 438 L HA 0.459 4.799 4.340 -0.000 0.000 0.258 438 L C 0.329 177.175 176.870 -0.039 0.000 0.942 438 L CA 0.235 55.041 54.840 -0.057 0.000 0.855 438 L CB 2.059 44.060 42.059 -0.097 0.000 1.374 438 L HN 0.978 nan 8.230 nan 0.000 0.411 439 S N 2.448 118.133 115.700 -0.024 0.000 2.614 439 S HA 0.300 4.770 4.470 -0.000 0.000 0.265 439 S C 1.010 175.606 174.600 -0.006 0.000 1.303 439 S CA -0.269 57.923 58.200 -0.012 0.000 1.000 439 S CB 1.021 64.219 63.200 -0.003 0.000 0.935 439 S HN 0.701 nan 8.310 nan 0.000 0.551 440 K N 1.367 121.768 120.400 0.002 0.000 2.074 440 K HA -0.119 4.201 4.320 -0.000 0.000 0.209 440 K C 2.033 178.653 176.600 0.033 0.000 1.048 440 K CA 1.860 58.156 56.287 0.016 0.000 0.926 440 K CB -1.242 31.270 32.500 0.019 0.000 0.713 440 K HN 0.870 nan 8.250 nan 0.000 0.444 441 G N 0.481 109.299 108.800 0.029 0.000 2.394 441 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.215 441 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.215 441 G C 1.443 176.370 174.900 0.045 0.000 1.165 441 G CA 0.317 45.440 45.100 0.038 0.000 0.784 441 G HN 0.410 nan 8.290 nan 0.000 0.535 442 Q N -0.674 119.145 119.800 0.032 0.000 2.119 442 Q HA 0.030 4.370 4.340 -0.000 0.000 0.201 442 Q C 2.402 178.440 176.000 0.063 0.000 0.972 442 Q CA 0.738 56.563 55.803 0.038 0.000 0.847 442 Q CB -0.194 28.550 28.738 0.011 0.000 0.903 442 Q HN 0.389 nan 8.270 nan 0.000 0.433 443 L N 1.143 122.390 121.223 0.039 0.000 2.093 443 L HA -0.128 4.211 4.340 -0.000 0.000 0.208 443 L C 1.739 178.672 176.870 0.105 0.000 1.085 443 L CA 1.785 56.658 54.840 0.056 0.000 0.755 443 L CB -0.175 41.878 42.059 -0.011 0.000 0.904 443 L HN -0.014 nan 8.230 nan 0.000 0.435 444 K N -0.587 119.867 120.400 0.090 0.000 2.097 444 K HA -0.153 4.167 4.320 -0.000 0.000 0.205 444 K C 1.946 178.611 176.600 0.109 0.000 1.050 444 K CA 1.552 57.914 56.287 0.124 0.000 0.938 444 K CB -0.074 32.515 32.500 0.148 0.000 0.718 444 K HN 0.460 nan 8.250 nan 0.000 0.442 445 E N 0.064 120.324 120.200 0.099 0.000 2.072 445 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 445 E C 1.818 178.475 176.600 0.096 0.000 0.985 445 E CA 0.918 57.367 56.400 0.083 0.000 0.801 445 E CB -0.134 29.610 29.700 0.075 0.000 0.750 445 E HN 0.249 nan 8.360 nan 0.000 0.452 446 F N 1.512 121.448 119.950 -0.023 0.000 2.095 446 F HA -0.212 4.315 4.527 -0.000 0.000 0.298 446 F C 1.988 177.757 175.800 -0.051 0.000 1.104 446 F CA 1.281 59.259 58.000 -0.038 0.000 1.232 446 F CB 0.003 38.975 39.000 -0.046 0.000 0.987 446 F HN -0.084 nan 8.300 nan 0.000 0.475 447 L N -0.176 121.023 121.223 -0.040 0.000 2.056 447 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 447 L C 2.051 178.854 176.870 -0.111 0.000 1.078 447 L CA 1.228 55.971 54.840 -0.161 0.000 0.749 447 L CB -0.828 41.109 42.059 -0.203 0.000 0.901 447 L HN 0.064 nan 8.230 nan 0.000 0.433 448 D N 0.452 120.837 120.400 -0.024 0.000 2.149 448 D HA -0.174 4.466 4.640 -0.000 0.000 0.198 448 D C 2.156 178.411 176.300 -0.074 0.000 0.990 448 D CA 1.551 55.543 54.000 -0.012 0.000 0.839 448 D CB 0.003 40.813 40.800 0.017 0.000 0.948 448 D HN 0.309 nan 8.370 nan 0.000 0.460 449 A N -0.063 122.688 122.820 -0.116 0.000 2.119 449 A HA -0.038 4.281 4.320 -0.000 0.000 0.216 449 A C 1.719 179.185 177.584 -0.196 0.000 1.152 449 A CA 0.885 52.840 52.037 -0.137 0.000 0.708 449 A CB 0.064 18.994 19.000 -0.118 0.000 0.805 449 A HN 0.136 nan 8.150 nan 0.000 0.460 450 N N -1.456 117.080 118.700 -0.272 0.000 2.239 450 N HA 0.191 4.931 4.740 -0.000 0.000 0.208 450 N C -0.386 175.002 175.510 -0.204 0.000 1.200 450 N CA 0.009 52.886 53.050 -0.287 0.000 0.895 450 N CB 0.672 38.867 38.487 -0.487 0.000 1.085 450 N HN 0.298 nan 8.380 nan 0.000 0.500 451 L N 2.264 123.388 121.223 -0.166 0.000 2.314 451 L HA 0.408 4.748 4.340 -0.000 0.000 0.275 451 L C 0.019 176.851 176.870 -0.064 0.000 1.068 451 L CA -0.492 54.292 54.840 -0.093 0.000 0.894 451 L CB 0.759 42.785 42.059 -0.056 0.000 1.275 451 L HN -0.020 nan 8.230 nan 0.000 0.432 452 A N 2.687 125.461 122.820 -0.076 0.000 2.566 452 A HA 0.381 4.701 4.320 -0.000 0.000 0.245 452 A C 1.355 178.919 177.584 -0.033 0.000 1.056 452 A CA 0.918 52.907 52.037 -0.080 0.000 0.757 452 A CB -0.131 18.817 19.000 -0.086 0.000 0.979 452 A HN 1.124 nan 8.150 nan 0.000 0.508 453 G N 1.386 110.168 108.800 -0.030 0.000 2.217 453 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.246 453 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.246 453 G C 1.408 176.308 174.900 0.000 0.000 0.990 453 G CA 1.038 46.133 45.100 -0.008 0.000 0.627 453 G HN 2.049 nan 8.290 nan 0.000 0.522 454 S N 0.219 115.930 115.700 0.019 0.000 2.428 454 S HA 0.426 4.895 4.470 -0.000 0.000 0.230 454 S C 2.435 177.049 174.600 0.023 0.000 1.014 454 S CA 1.501 59.734 58.200 0.056 0.000 0.957 454 S CB -0.130 63.173 63.200 0.171 0.000 0.784 454 S HN 1.685 nan 8.310 nan 0.000 0.499 455 A N 0.546 123.373 122.820 0.011 0.000 1.984 455 A HA 0.608 4.928 4.320 -0.000 0.000 0.214 455 A C 0.946 178.521 177.584 -0.015 0.000 1.173 455 A CA 0.500 52.536 52.037 -0.001 0.000 0.673 455 A CB -0.106 18.894 19.000 -0.000 0.000 0.830 455 A HN 0.633 nan 8.150 nan 0.000 0.453 456 M N 0.339 119.930 119.600 -0.015 0.000 2.294 456 M HA 0.259 4.738 4.480 -0.000 0.000 0.280 456 M C -1.938 174.355 176.300 -0.012 0.000 1.085 456 M CA -0.521 54.770 55.300 -0.015 0.000 0.969 456 M CB 1.555 34.151 32.600 -0.007 0.000 1.770 456 M HN 0.040 nan 8.290 nan 0.000 0.485 457 E N 2.552 122.741 120.200 -0.020 0.000 2.366 457 E HA 0.154 4.504 4.350 -0.000 0.000 0.266 457 E C -0.583 176.019 176.600 0.003 0.000 1.015 457 E CA 0.118 56.509 56.400 -0.015 0.000 0.906 457 E CB 1.460 31.135 29.700 -0.041 0.000 0.979 457 E HN 0.590 nan 8.360 nan 0.000 0.443 458 S N 1.254 116.966 115.700 0.021 0.000 2.654 458 S HA 0.189 4.659 4.470 -0.000 0.000 0.283 458 S C 1.260 175.891 174.600 0.052 0.000 1.180 458 S CA -0.279 57.944 58.200 0.039 0.000 1.021 458 S CB 0.911 64.142 63.200 0.052 0.000 1.018 458 S HN 0.525 nan 8.310 nan 0.000 0.532 459 T N 0.469 115.060 114.554 0.062 0.000 3.055 459 T HA 0.115 4.465 4.350 -0.000 0.000 0.265 459 T C 0.465 175.230 174.700 0.110 0.000 1.111 459 T CA 0.281 62.440 62.100 0.099 0.000 1.118 459 T CB -0.366 68.559 68.868 0.094 0.000 0.909 459 T HN 0.315 nan 8.240 nan 0.000 0.501 460 V N 2.496 122.422 119.914 0.020 0.000 2.394 460 V HA 0.517 4.636 4.120 -0.000 0.000 0.282 460 V C -0.104 176.028 176.094 0.063 0.000 1.031 460 V CA -0.994 61.260 62.300 -0.077 0.000 0.881 460 V CB 1.279 32.919 31.823 -0.304 0.000 0.982 460 V HN 0.516 nan 8.190 nan 0.000 0.451 461 M N 5.475 125.119 119.600 0.073 0.000 2.363 461 M HA 0.719 5.199 4.480 -0.000 0.000 0.343 461 M C -1.284 174.997 176.300 -0.031 0.000 1.165 461 M CA -0.453 54.886 55.300 0.064 0.000 1.046 461 M CB 1.904 34.574 32.600 0.116 0.000 1.648 461 M HN 0.519 nan 8.290 nan 0.000 0.452 462 V N 6.669 126.534 119.914 -0.081 0.000 2.417 462 V HA 0.503 4.623 4.120 -0.000 0.000 0.291 462 V C -1.014 174.935 176.094 -0.243 0.000 1.024 462 V CA -0.682 61.420 62.300 -0.329 0.000 0.861 462 V CB 1.713 33.286 31.823 -0.416 0.000 0.985 462 V HN 0.879 nan 8.190 nan 0.000 0.436 463 L N 8.072 129.121 121.223 -0.290 0.000 2.265 463 L HA 0.616 4.956 4.340 -0.000 0.000 0.289 463 L C 0.232 176.977 176.870 -0.208 0.000 1.033 463 L CA -0.334 54.381 54.840 -0.208 0.000 0.814 463 L CB 1.090 43.031 42.059 -0.197 0.000 1.203 463 L HN 0.567 nan 8.230 nan 0.000 0.423 464 R N 2.280 122.688 120.500 -0.154 0.000 2.604 464 R HA 0.322 4.662 4.340 -0.000 0.000 0.287 464 R C 0.357 176.595 176.300 -0.102 0.000 0.970 464 R CA -0.883 55.144 56.100 -0.121 0.000 0.946 464 R CB 0.987 31.234 30.300 -0.088 0.000 1.127 464 R HN 0.595 nan 8.270 nan 0.000 0.473 465 N N 0.776 119.425 118.700 -0.084 0.000 2.782 465 N HA -0.222 4.518 4.740 -0.000 0.000 0.251 465 N C 0.216 175.684 175.510 -0.072 0.000 1.101 465 N CA 1.125 54.133 53.050 -0.071 0.000 0.764 465 N CB -0.592 37.849 38.487 -0.077 0.000 1.122 465 N HN 0.804 nan 8.380 nan 0.000 0.561 466 M N -1.087 118.455 119.600 -0.097 0.000 2.287 466 M HA 0.124 4.604 4.480 -0.000 0.000 0.266 466 M C -0.101 176.160 176.300 -0.066 0.000 1.079 466 M CA 1.034 56.264 55.300 -0.116 0.000 1.146 466 M CB 0.429 32.891 32.600 -0.231 0.000 1.374 466 M HN 0.027 nan 8.290 nan 0.000 0.435 467 V N -0.272 119.607 119.914 -0.058 0.000 3.114 467 V HA 0.354 4.474 4.120 -0.000 0.000 0.308 467 V C -1.390 174.690 176.094 -0.023 0.000 1.168 467 V CA -1.282 61.000 62.300 -0.031 0.000 1.015 467 V CB 1.956 33.756 31.823 -0.038 0.000 1.050 467 V HN -0.031 nan 8.190 nan 0.000 0.433 468 D N 2.311 122.705 120.400 -0.009 0.000 2.283 468 D HA 0.408 5.048 4.640 -0.000 0.000 0.248 468 D C -1.666 174.625 176.300 -0.015 0.000 1.072 468 D CA -1.601 52.393 54.000 -0.009 0.000 0.929 468 D CB 1.857 42.658 40.800 0.001 0.000 1.182 468 D HN 0.219 nan 8.370 nan 0.000 0.433 469 P HA -0.194 nan 4.420 nan 0.000 0.216 469 P C 1.069 178.359 177.300 -0.015 0.000 1.153 469 P CA 2.163 65.249 63.100 -0.024 0.000 0.858 469 P CB 0.143 31.826 31.700 -0.029 0.000 0.789 470 K N -0.358 120.037 120.400 -0.009 0.000 2.283 470 K HA -0.119 4.201 4.320 -0.000 0.000 0.202 470 K C 1.341 177.940 176.600 -0.001 0.000 1.048 470 K CA 1.741 58.026 56.287 -0.004 0.000 0.948 470 K CB -1.433 31.067 32.500 -0.000 0.000 0.742 470 K HN 0.188 nan 8.250 nan 0.000 0.458 471 D N -0.393 120.006 120.400 -0.000 0.000 2.342 471 D HA 0.238 4.877 4.640 -0.000 0.000 0.221 471 D C -0.235 176.065 176.300 -0.000 0.000 1.101 471 D CA -0.191 53.811 54.000 0.004 0.000 0.837 471 D CB -0.072 40.733 40.800 0.009 0.000 0.938 471 D HN 0.513 nan 8.370 nan 0.000 0.508 472 I N 1.757 122.324 120.570 -0.005 0.000 2.428 472 I HA 0.162 4.332 4.170 -0.000 0.000 0.289 472 I C 0.170 176.285 176.117 -0.002 0.000 1.019 472 I CA -0.397 60.899 61.300 -0.006 0.000 1.351 472 I CB 1.008 39.002 38.000 -0.010 0.000 1.412 472 I HN -0.105 nan 8.210 nan 0.000 0.513 473 D N 2.752 123.152 120.400 -0.001 0.000 2.664 473 D HA 0.182 4.822 4.640 -0.000 0.000 0.292 473 D C -0.196 176.106 176.300 0.002 0.000 1.214 473 D CA -0.605 53.396 54.000 0.002 0.000 0.932 473 D CB 0.516 41.318 40.800 0.004 0.000 1.420 473 D HN 0.242 nan 8.370 nan 0.000 0.471 474 D N -0.646 119.756 120.400 0.003 0.000 2.350 474 D HA -0.046 4.594 4.640 -0.000 0.000 0.216 474 D C 0.427 176.729 176.300 0.004 0.000 0.968 474 D CA 0.771 54.773 54.000 0.004 0.000 0.894 474 D CB 0.047 40.849 40.800 0.004 0.000 0.909 474 D HN 0.319 nan 8.370 nan 0.000 0.520 475 D N -0.134 120.269 120.400 0.004 0.000 2.249 475 D HA -0.047 4.593 4.640 -0.000 0.000 0.205 475 D C 2.032 178.334 176.300 0.003 0.000 0.962 475 D CA -0.025 53.978 54.000 0.005 0.000 0.860 475 D CB -0.064 40.740 40.800 0.008 0.000 0.955 475 D HN 0.112 nan 8.370 nan 0.000 0.505 476 L N 1.386 122.609 121.223 0.000 0.000 2.012 476 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 476 L C 2.035 178.900 176.870 -0.009 0.000 1.073 476 L CA 1.847 56.684 54.840 -0.006 0.000 0.748 476 L CB -0.442 41.611 42.059 -0.010 0.000 0.891 476 L HN -0.018 nan 8.230 nan 0.000 0.431 477 E N -1.068 119.130 120.200 -0.003 0.000 2.085 477 E HA -0.211 4.138 4.350 -0.000 0.000 0.194 477 E C 2.043 178.639 176.600 -0.007 0.000 0.994 477 E CA 1.163 57.561 56.400 -0.003 0.000 0.801 477 E CB -0.446 29.257 29.700 0.006 0.000 0.743 477 E HN 0.644 nan 8.360 nan 0.000 0.453 478 G N 0.318 109.116 108.800 -0.003 0.000 2.408 478 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 478 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 478 G C 1.250 176.150 174.900 0.001 0.000 1.150 478 G CA 0.690 45.789 45.100 -0.001 0.000 0.776 478 G HN 0.286 nan 8.290 nan 0.000 0.542 479 E N -0.067 120.134 120.200 0.002 0.000 2.072 479 E HA -0.060 4.289 4.350 -0.000 0.000 0.191 479 E C 2.715 179.318 176.600 0.005 0.000 0.985 479 E CA 0.796 57.201 56.400 0.008 0.000 0.801 479 E CB -0.060 29.646 29.700 0.011 0.000 0.750 479 E HN 0.285 nan 8.360 nan 0.000 0.452 480 V N 1.172 121.078 119.914 -0.013 0.000 2.295 480 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 480 V C 2.746 178.837 176.094 -0.005 0.000 1.049 480 V CA 2.191 64.477 62.300 -0.023 0.000 1.024 480 V CB -0.943 30.851 31.823 -0.048 0.000 0.648 480 V HN 0.499 nan 8.190 nan 0.000 0.447 481 T N -0.746 113.797 114.554 -0.017 0.000 2.867 481 T HA -0.246 4.104 4.350 -0.000 0.000 0.268 481 T C 1.807 176.509 174.700 0.003 0.000 1.057 481 T CA 1.863 63.948 62.100 -0.025 0.000 1.136 481 T CB -0.266 68.581 68.868 -0.035 0.000 0.874 481 T HN 0.720 nan 8.240 nan 0.000 0.466 482 E N 1.049 121.255 120.200 0.010 0.000 2.047 482 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 482 E C 2.263 178.875 176.600 0.020 0.000 0.987 482 E CA 1.433 57.841 56.400 0.013 0.000 0.799 482 E CB -0.424 29.283 29.700 0.013 0.000 0.752 482 E HN 0.829 nan 8.360 nan 0.000 0.449 483 E N 0.085 120.312 120.200 0.045 0.000 2.150 483 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 483 E C 1.767 178.442 176.600 0.125 0.000 0.985 483 E CA 1.417 57.867 56.400 0.082 0.000 0.814 483 E CB -0.168 29.604 29.700 0.120 0.000 0.752 483 E HN 0.354 nan 8.360 nan 0.000 0.466 484 C N 0.498 119.905 119.300 0.179 0.000 2.594 484 C HA 0.229 4.689 4.460 -0.000 0.000 0.265 484 C C 2.428 177.621 174.990 0.340 0.000 1.351 484 C CA 0.320 59.581 59.018 0.405 0.000 1.744 484 C CB -0.810 27.125 27.740 0.326 0.000 1.890 484 C HN 0.643 nan 8.230 nan 0.000 0.551 485 G N 1.031 109.901 108.800 0.115 0.000 2.470 485 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.220 485 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.220 485 G C 1.644 176.532 174.900 -0.019 0.000 1.121 485 G CA 0.528 45.673 45.100 0.076 0.000 0.766 485 G HN 0.599 nan 8.290 nan 0.000 0.553 486 K N -0.490 119.771 120.400 -0.233 0.000 2.211 486 K HA -0.028 4.292 4.320 -0.000 0.000 0.204 486 K C 1.566 177.875 176.600 -0.484 0.000 1.047 486 K CA 0.974 56.979 56.287 -0.470 0.000 0.935 486 K CB -0.174 31.841 32.500 -0.808 0.000 0.728 486 K HN 0.466 nan 8.250 nan 0.000 0.452 487 F N -0.723 119.283 119.950 0.093 0.000 2.731 487 F HA 0.291 4.818 4.527 -0.001 0.000 0.298 487 F C 1.146 176.933 175.800 -0.020 0.000 1.106 487 F CA 0.000 57.996 58.000 -0.008 0.000 1.329 487 F CB 0.834 39.762 39.000 -0.120 0.000 1.100 487 F HN 0.022 nan 8.300 nan 0.000 0.592 488 G N -0.343 108.612 108.800 0.260 0.000 2.345 488 G HA2 0.435 4.395 3.960 -0.000 0.000 0.285 488 G HA3 0.435 4.395 3.960 -0.000 0.000 0.285 488 G C -1.631 173.459 174.900 0.316 0.000 1.297 488 G CA -0.575 44.669 45.100 0.240 0.000 0.875 488 G HN 0.205 nan 8.290 nan 0.000 0.506 489 A N -0.434 122.540 122.820 0.256 0.000 2.451 489 A HA 0.570 4.889 4.320 -0.000 0.000 0.266 489 A C 0.281 177.974 177.584 0.181 0.000 1.119 489 A CA -0.077 52.067 52.037 0.178 0.000 0.786 489 A CB 0.333 19.403 19.000 0.118 0.000 1.061 489 A HN 1.516 nan 8.150 nan 0.000 0.503 490 V N 4.713 124.647 119.914 0.032 0.000 2.368 490 V HA 0.069 4.188 4.120 -0.000 0.000 0.266 490 V C 0.797 176.830 176.094 -0.102 0.000 1.045 490 V CA -0.331 61.859 62.300 -0.183 0.000 0.899 490 V CB 0.541 32.226 31.823 -0.230 0.000 1.006 490 V HN 0.983 nan 8.190 nan 0.000 0.470 491 N N 3.087 121.730 118.700 -0.096 0.000 2.171 491 N HA -0.010 4.729 4.740 -0.000 0.000 0.184 491 N C 0.776 176.273 175.510 -0.022 0.000 1.021 491 N CA 0.896 53.931 53.050 -0.025 0.000 0.854 491 N CB 0.003 38.499 38.487 0.016 0.000 0.994 491 N HN 0.663 nan 8.380 nan 0.000 0.426 492 R N -0.565 119.905 120.500 -0.050 0.000 2.563 492 R HA 0.412 4.752 4.340 -0.000 0.000 0.262 492 R C -2.306 173.983 176.300 -0.018 0.000 1.128 492 R CA -0.320 55.785 56.100 0.009 0.000 0.969 492 R CB 0.998 31.367 30.300 0.114 0.000 1.251 492 R HN -0.207 nan 8.270 nan 0.000 0.442 493 V N 6.074 125.989 119.914 0.002 0.000 2.448 493 V HA 0.580 4.699 4.120 -0.000 0.000 0.295 493 V C -0.248 175.893 176.094 0.078 0.000 1.025 493 V CA -0.572 61.735 62.300 0.013 0.000 0.859 493 V CB 1.759 33.567 31.823 -0.025 0.000 0.988 493 V HN 0.648 nan 8.190 nan 0.000 0.431 494 I N 5.604 126.265 120.570 0.152 0.000 2.410 494 I HA 0.423 4.593 4.170 -0.000 0.000 0.286 494 I C -0.623 175.622 176.117 0.214 0.000 1.009 494 I CA -0.595 60.820 61.300 0.192 0.000 1.111 494 I CB 1.847 39.985 38.000 0.230 0.000 1.262 494 I HN 0.353 nan 8.210 nan 0.000 0.443 495 I N 6.811 127.469 120.570 0.147 0.000 2.294 495 I HA 0.120 4.289 4.170 -0.000 0.000 0.295 495 I C -0.534 175.699 176.117 0.193 0.000 1.098 495 I CA -0.293 61.081 61.300 0.123 0.000 1.277 495 I CB -0.437 37.595 38.000 0.053 0.000 1.434 495 I HN 0.463 nan 8.210 nan 0.000 0.498 496 Y N 6.495 126.855 120.300 0.099 0.000 2.331 496 Y HA 0.369 4.918 4.550 -0.000 0.000 0.338 496 Y C -0.064 175.874 175.900 0.064 0.000 0.992 496 Y CA -0.586 57.584 58.100 0.117 0.000 1.121 496 Y CB 1.155 39.779 38.460 0.274 0.000 1.184 496 Y HN 0.504 nan 8.280 nan 0.000 0.469 497 Q N 5.248 124.765 119.800 -0.471 0.000 2.314 497 Q HA 0.286 4.625 4.340 -0.000 0.000 0.259 497 Q C -1.059 174.545 176.000 -0.659 0.000 0.951 497 Q CA -0.634 54.923 55.803 -0.410 0.000 0.909 497 Q CB 2.028 30.634 28.738 -0.219 0.000 1.236 497 Q HN 0.681 nan 8.270 nan 0.000 0.444 498 E N 2.526 122.488 120.200 -0.398 0.000 2.222 498 E HA 0.222 4.572 4.350 -0.000 0.000 0.267 498 E C -1.291 175.247 176.600 -0.103 0.000 0.884 498 E CA -0.686 55.558 56.400 -0.260 0.000 0.764 498 E CB 1.506 31.173 29.700 -0.055 0.000 1.169 498 E HN 0.288 nan 8.360 nan 0.000 0.413 499 K N 3.181 123.542 120.400 -0.064 0.000 2.297 499 K HA 0.088 4.408 4.320 -0.000 0.000 0.286 499 K C -0.507 176.096 176.600 0.004 0.000 1.053 499 K CA -0.283 55.989 56.287 -0.026 0.000 0.940 499 K CB 0.708 33.197 32.500 -0.018 0.000 1.019 499 K HN 0.443 nan 8.250 nan 0.000 0.475 500 Q N 2.768 122.572 119.800 0.006 0.000 2.835 500 Q HA 0.250 4.590 4.340 -0.000 0.000 0.235 500 Q C -0.037 175.975 176.000 0.020 0.000 1.313 500 Q CA -0.130 55.684 55.803 0.020 0.000 1.053 500 Q CB 0.909 29.658 28.738 0.018 0.000 1.443 500 Q HN 0.943 nan 8.270 nan 0.000 0.576 501 G N 1.156 109.970 108.800 0.023 0.000 2.406 501 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.680 501 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.680 501 G C 0.371 175.282 174.900 0.017 0.000 1.338 501 G CA -0.217 44.896 45.100 0.021 0.000 0.941 501 G HN 0.421 nan 8.290 nan 0.000 0.633 502 E N -0.297 119.913 120.200 0.017 0.000 2.158 502 E HA 0.077 4.426 4.350 -0.000 0.000 0.191 502 E C 0.646 177.252 176.600 0.010 0.000 0.982 502 E CA 1.169 57.578 56.400 0.014 0.000 0.823 502 E CB -0.060 29.649 29.700 0.015 0.000 0.766 502 E HN 0.626 nan 8.360 nan 0.000 0.468 503 E N 1.413 121.619 120.200 0.009 0.000 2.398 503 E HA -0.023 4.327 4.350 -0.000 0.000 0.263 503 E C 0.541 177.144 176.600 0.005 0.000 1.046 503 E CA 0.025 56.430 56.400 0.007 0.000 0.908 503 E CB 0.757 30.461 29.700 0.007 0.000 0.963 503 E HN 0.082 nan 8.360 nan 0.000 0.431 504 E N 2.390 122.592 120.200 0.003 0.000 2.153 504 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 504 E C 0.611 177.211 176.600 0.000 0.000 0.988 504 E CA 1.531 57.932 56.400 0.001 0.000 0.811 504 E CB -0.103 29.598 29.700 0.001 0.000 0.746 504 E HN 0.553 nan 8.360 nan 0.000 0.466 505 D N 0.966 121.367 120.400 0.002 0.000 2.228 505 D HA -0.169 4.471 4.640 -0.000 0.000 0.203 505 D C 0.475 176.776 176.300 0.001 0.000 0.988 505 D CA 1.162 55.163 54.000 0.002 0.000 0.864 505 D CB -0.683 40.119 40.800 0.003 0.000 0.928 505 D HN 0.318 nan 8.370 nan 0.000 0.469 506 A N 2.055 124.876 122.820 0.002 0.000 2.587 506 A HA -0.069 4.251 4.320 -0.000 0.000 0.235 506 A C 0.851 178.433 177.584 -0.002 0.000 1.044 506 A CA 0.017 52.055 52.037 0.002 0.000 0.754 506 A CB -0.063 18.939 19.000 0.003 0.000 0.968 506 A HN 0.247 nan 8.150 nan 0.000 0.509 507 E N 2.690 122.889 120.200 -0.000 0.000 2.413 507 E HA 0.217 4.567 4.350 -0.000 0.000 0.263 507 E C -0.928 175.664 176.600 -0.012 0.000 1.015 507 E CA 0.017 56.414 56.400 -0.004 0.000 0.916 507 E CB 0.381 30.082 29.700 0.001 0.000 0.947 507 E HN 0.484 nan 8.360 nan 0.000 0.440 508 I N 5.159 125.716 120.570 -0.021 0.000 2.331 508 I HA 0.265 4.435 4.170 -0.000 0.000 0.292 508 I C 0.415 176.510 176.117 -0.037 0.000 0.998 508 I CA -0.750 60.528 61.300 -0.037 0.000 1.267 508 I CB 0.815 38.786 38.000 -0.048 0.000 1.386 508 I HN 0.531 nan 8.210 nan 0.000 0.476 509 I N 4.308 124.852 120.570 -0.043 0.000 3.100 509 I HA 0.725 4.895 4.170 -0.000 0.000 0.312 509 I C -0.866 175.218 176.117 -0.056 0.000 1.063 509 I CA -0.917 60.360 61.300 -0.037 0.000 1.031 509 I CB 1.945 39.934 38.000 -0.018 0.000 1.243 509 I HN 0.123 nan 8.210 nan 0.000 0.483 510 V N 2.071 121.958 119.914 -0.045 0.000 2.444 510 V HA 0.459 4.579 4.120 -0.000 0.000 0.294 510 V C -0.380 175.685 176.094 -0.048 0.000 1.022 510 V CA -0.632 61.640 62.300 -0.046 0.000 0.850 510 V CB 1.206 33.002 31.823 -0.045 0.000 0.992 510 V HN 0.650 nan 8.190 nan 0.000 0.426 511 K N 5.188 125.580 120.400 -0.013 0.000 2.274 511 K HA 0.667 4.987 4.320 -0.000 0.000 0.262 511 K C -0.998 175.493 176.600 -0.181 0.000 0.961 511 K CA -0.360 55.839 56.287 -0.147 0.000 0.833 511 K CB 2.138 34.543 32.500 -0.158 0.000 1.102 511 K HN 0.561 nan 8.250 nan 0.000 0.436 512 I N 4.383 124.781 120.570 -0.286 0.000 2.330 512 I HA 0.238 4.407 4.170 -0.000 0.000 0.286 512 I C -0.724 175.207 176.117 -0.310 0.000 1.025 512 I CA -0.638 60.549 61.300 -0.189 0.000 1.197 512 I CB 0.334 38.252 38.000 -0.137 0.000 1.358 512 I HN 0.383 nan 8.210 nan 0.000 0.467 513 F N 5.919 125.821 119.950 -0.081 0.000 2.420 513 F HA 0.374 4.901 4.527 0.000 0.000 0.352 513 F C 0.246 175.944 175.800 -0.171 0.000 1.108 513 F CA -0.526 57.379 58.000 -0.157 0.000 1.162 513 F CB 1.166 40.092 39.000 -0.123 0.000 1.118 513 F HN 0.038 nan 8.300 nan 0.000 0.510 514 V N 3.224 123.090 119.914 -0.080 0.000 2.349 514 V HA 0.247 4.367 4.120 -0.000 0.000 0.284 514 V C -0.331 175.578 176.094 -0.307 0.000 1.014 514 V CA -0.968 61.204 62.300 -0.213 0.000 0.826 514 V CB 1.317 33.006 31.823 -0.223 0.000 1.009 514 V HN 0.735 nan 8.190 nan 0.000 0.431 515 E N 4.433 124.421 120.200 -0.354 0.000 2.146 515 E HA 0.542 4.892 4.350 -0.000 0.000 0.282 515 E C -1.283 175.140 176.600 -0.295 0.000 0.989 515 E CA -0.444 55.781 56.400 -0.292 0.000 0.799 515 E CB 0.876 30.434 29.700 -0.237 0.000 1.088 515 E HN 0.481 nan 8.360 nan 0.000 0.397 516 F N 1.407 121.342 119.950 -0.026 0.000 2.410 516 F HA 0.143 4.670 4.527 -0.001 0.000 0.324 516 F C 1.950 177.763 175.800 0.021 0.000 1.093 516 F CA -0.169 57.840 58.000 0.015 0.000 1.028 516 F CB 1.358 40.374 39.000 0.027 0.000 1.309 516 F HN 0.631 nan 8.300 nan 0.000 0.499 517 S N 0.208 116.059 115.700 0.251 0.000 2.414 517 S HA 0.100 4.570 4.470 -0.000 0.000 0.227 517 S C 0.277 174.949 174.600 0.121 0.000 1.022 517 S CA 0.572 58.858 58.200 0.144 0.000 0.958 517 S CB -0.147 63.124 63.200 0.117 0.000 0.797 517 S HN 0.514 nan 8.310 nan 0.000 0.493 518 I N -1.155 119.495 120.570 0.133 0.000 2.841 518 I HA 0.581 4.751 4.170 -0.000 0.000 0.298 518 I C 0.724 176.877 176.117 0.059 0.000 1.304 518 I CA -0.585 60.762 61.300 0.079 0.000 1.019 518 I CB 1.536 39.567 38.000 0.052 0.000 1.282 518 I HN 0.031 nan 8.210 nan 0.000 0.432 519 A N 3.271 126.112 122.820 0.035 0.000 2.076 519 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 519 A C 2.079 179.655 177.584 -0.013 0.000 1.160 519 A CA 2.233 54.278 52.037 0.014 0.000 0.653 519 A CB -0.938 18.064 19.000 0.002 0.000 0.801 519 A HN 0.940 nan 8.150 nan 0.000 0.455 520 S N 0.073 115.762 115.700 -0.018 0.000 2.383 520 S HA -0.195 4.275 4.470 -0.000 0.000 0.227 520 S C 1.624 176.196 174.600 -0.046 0.000 1.026 520 S CA 1.313 59.504 58.200 -0.015 0.000 0.981 520 S CB -0.472 62.722 63.200 -0.010 0.000 0.818 520 S HN 0.711 nan 8.310 nan 0.000 0.472 521 E N 1.122 121.254 120.200 -0.114 0.000 2.072 521 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 521 E C 2.189 178.392 176.600 -0.662 0.000 0.985 521 E CA 1.577 57.803 56.400 -0.289 0.000 0.801 521 E CB -0.555 29.011 29.700 -0.224 0.000 0.750 521 E HN 0.603 nan 8.360 nan 0.000 0.452 522 T N 0.200 114.404 114.554 -0.584 0.000 2.746 522 T HA -0.217 4.133 4.350 -0.000 0.000 0.267 522 T C 1.750 176.271 174.700 -0.299 0.000 1.039 522 T CA 1.770 63.564 62.100 -0.509 0.000 1.142 522 T CB -0.415 68.419 68.868 -0.056 0.000 0.866 522 T HN 0.291 nan 8.240 nan 0.000 0.444 523 H N 1.514 120.437 119.070 -0.246 0.000 2.352 523 H HA 0.022 4.578 4.556 -0.000 0.000 0.299 523 H C 2.188 177.386 175.328 -0.216 0.000 1.097 523 H CA 1.588 57.528 56.048 -0.180 0.000 1.311 523 H CB -0.059 29.633 29.762 -0.118 0.000 1.377 523 H HN 0.246 nan 8.280 nan 0.000 0.504 524 K N -0.273 119.960 120.400 -0.277 0.000 2.063 524 K HA -0.117 4.202 4.320 -0.000 0.000 0.208 524 K C 2.423 178.687 176.600 -0.560 0.000 1.048 524 K CA 1.081 57.189 56.287 -0.300 0.000 0.928 524 K CB -0.187 32.261 32.500 -0.087 0.000 0.713 524 K HN 0.374 nan 8.250 nan 0.000 0.442 525 A N 1.404 123.753 122.820 -0.784 0.000 1.877 525 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 525 A C 2.137 179.295 177.584 -0.711 0.000 1.186 525 A CA 1.336 52.637 52.037 -1.228 0.000 0.620 525 A CB -0.588 17.941 19.000 -0.786 0.000 0.822 525 A HN 0.178 nan 8.150 nan 0.000 0.443 526 I N -0.971 119.339 120.570 -0.434 0.000 2.226 526 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 526 I C 2.762 178.712 176.117 -0.278 0.000 1.100 526 I CA 1.483 62.619 61.300 -0.274 0.000 1.374 526 I CB -0.318 37.575 38.000 -0.179 0.000 1.057 526 I HN 0.271 nan 8.210 nan 0.000 0.413 527 Q N 0.664 120.245 119.800 -0.365 0.000 2.077 527 Q HA -0.186 4.154 4.340 -0.000 0.000 0.206 527 Q C 2.263 178.143 176.000 -0.200 0.000 0.989 527 Q CA 2.383 58.010 55.803 -0.293 0.000 0.853 527 Q CB -0.491 28.030 28.738 -0.361 0.000 0.907 527 Q HN 0.579 nan 8.270 nan 0.000 0.418 528 A N -1.295 121.373 122.820 -0.253 0.000 2.021 528 A HA -0.016 4.304 4.320 -0.000 0.000 0.216 528 A C 1.644 179.203 177.584 -0.043 0.000 1.163 528 A CA 0.762 52.733 52.037 -0.110 0.000 0.676 528 A CB -0.061 18.931 19.000 -0.012 0.000 0.818 528 A HN 0.314 nan 8.150 nan 0.000 0.453 529 L N -0.528 120.626 121.223 -0.115 0.000 2.354 529 L HA 0.193 4.533 4.340 -0.000 0.000 0.212 529 L C 0.714 177.601 176.870 0.028 0.000 1.091 529 L CA 0.332 55.190 54.840 0.030 0.000 0.828 529 L CB -0.992 41.068 42.059 0.001 0.000 0.973 529 L HN 0.339 nan 8.230 nan 0.000 0.461 530 N N 0.516 119.189 118.700 -0.046 0.000 2.447 530 N HA 0.306 5.046 4.740 -0.000 0.000 0.263 530 N C 1.147 176.636 175.510 -0.035 0.000 1.226 530 N CA 1.208 54.231 53.050 -0.045 0.000 0.906 530 N CB 0.426 38.874 38.487 -0.065 0.000 1.060 530 N HN 0.339 nan 8.380 nan 0.000 0.468 531 G N 2.206 110.973 108.800 -0.055 0.000 2.159 531 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.256 531 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.256 531 G C 0.318 175.155 174.900 -0.106 0.000 0.977 531 G CA -0.059 44.987 45.100 -0.090 0.000 0.652 531 G HN 0.679 nan 8.290 nan 0.000 0.531 532 R N -0.761 119.717 120.500 -0.036 0.000 2.459 532 R HA 0.444 4.784 4.340 -0.000 0.000 0.281 532 R C -0.511 175.747 176.300 -0.070 0.000 1.050 532 R CA -0.592 55.504 56.100 -0.006 0.000 1.055 532 R CB 0.389 30.720 30.300 0.052 0.000 1.045 532 R HN 0.180 nan 8.270 nan 0.000 0.495 533 W N 3.510 124.723 121.300 -0.144 0.000 2.338 533 W HA 0.298 4.958 4.660 -0.000 0.000 0.307 533 W C -0.648 175.684 176.519 -0.310 0.000 1.167 533 W CA -0.175 57.106 57.345 -0.106 0.000 1.208 533 W CB 0.681 30.091 29.460 -0.083 0.000 1.228 533 W HN 0.386 nan 8.180 nan 0.000 0.499 534 F N 3.047 123.123 119.950 0.209 0.000 2.532 534 F HA 0.440 4.967 4.527 -0.000 0.000 0.365 534 F C 0.616 176.502 175.800 0.143 0.000 1.112 534 F CA -1.185 56.898 58.000 0.139 0.000 1.082 534 F CB 1.045 40.087 39.000 0.070 0.000 1.319 534 F HN 0.578 nan 8.300 nan 0.000 0.457 535 A N 2.473 125.442 122.820 0.248 0.000 2.466 535 A HA 0.139 4.458 4.320 -0.000 0.000 0.295 535 A C 1.544 179.250 177.584 0.203 0.000 1.465 535 A CA 1.276 53.423 52.037 0.184 0.000 0.744 535 A CB -1.737 17.355 19.000 0.154 0.000 1.098 535 A HN 2.108 nan 8.150 nan 0.000 0.402 536 G N -1.496 107.470 108.800 0.277 0.000 2.213 536 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.236 536 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.236 536 G C 0.111 175.278 174.900 0.445 0.000 0.991 536 G CA 0.576 45.865 45.100 0.316 0.000 0.629 536 G HN 1.366 nan 8.290 nan 0.000 0.517 537 R N 0.230 120.940 120.500 0.349 0.000 2.494 537 R HA 0.580 4.920 4.340 -0.000 0.000 0.305 537 R C -0.322 175.878 176.300 -0.166 0.000 0.959 537 R CA -0.796 55.363 56.100 0.098 0.000 0.864 537 R CB 1.821 32.163 30.300 0.071 0.000 1.159 537 R HN 0.121 nan 8.270 nan 0.000 0.446 538 K N 3.292 123.277 120.400 -0.691 0.000 2.262 538 K HA 0.195 4.515 4.320 -0.000 0.000 0.282 538 K C -0.064 176.297 176.600 -0.398 0.000 1.066 538 K CA -0.533 55.169 56.287 -0.975 0.000 0.901 538 K CB 0.965 32.547 32.500 -1.529 0.000 1.089 538 K HN 0.485 nan 8.250 nan 0.000 0.476 539 V N 1.766 121.567 119.914 -0.190 0.000 2.686 539 V HA 0.442 4.562 4.120 -0.000 0.000 0.295 539 V C -0.301 175.735 176.094 -0.097 0.000 1.057 539 V CA -0.694 61.555 62.300 -0.085 0.000 1.012 539 V CB 1.583 33.411 31.823 0.008 0.000 1.006 539 V HN 0.376 nan 8.190 nan 0.000 0.477 540 V N 4.176 124.036 119.914 -0.090 0.000 2.370 540 V HA 0.771 4.890 4.120 -0.000 0.000 0.283 540 V C 0.549 176.597 176.094 -0.075 0.000 1.023 540 V CA 0.129 62.383 62.300 -0.076 0.000 0.857 540 V CB 0.873 32.657 31.823 -0.066 0.000 0.985 540 V HN 1.334 nan 8.190 nan 0.000 0.443 541 A N 4.999 127.780 122.820 -0.066 0.000 2.304 541 A HA 0.868 5.188 4.320 -0.000 0.000 0.314 541 A C -0.361 177.189 177.584 -0.056 0.000 1.187 541 A CA -0.540 51.455 52.037 -0.071 0.000 0.810 541 A CB 0.825 19.779 19.000 -0.077 0.000 1.183 541 A HN 0.853 nan 8.150 nan 0.000 0.487 542 E N 0.835 121.012 120.200 -0.038 0.000 2.429 542 E HA 0.506 4.856 4.350 -0.000 0.000 0.276 542 E C -0.674 175.943 176.600 0.028 0.000 0.953 542 E CA -1.205 55.192 56.400 -0.006 0.000 0.787 542 E CB 2.049 31.755 29.700 0.010 0.000 1.307 542 E HN 0.584 nan 8.360 nan 0.000 0.458 543 V N -0.140 119.798 119.914 0.040 0.000 2.763 543 V HA 0.132 4.252 4.120 -0.000 0.000 0.306 543 V C -0.532 175.640 176.094 0.130 0.000 1.059 543 V CA -0.092 62.250 62.300 0.071 0.000 1.138 543 V CB -0.299 31.550 31.823 0.044 0.000 0.940 543 V HN 0.614 nan 8.190 nan 0.000 0.489 544 Y N 1.587 121.906 120.300 0.032 0.000 2.393 544 Y HA 0.451 5.001 4.550 -0.001 0.000 0.341 544 Y C 0.253 176.190 175.900 0.063 0.000 0.988 544 Y CA -1.157 56.992 58.100 0.080 0.000 1.078 544 Y CB 1.627 40.202 38.460 0.191 0.000 1.203 544 Y HN 0.960 nan 8.280 nan 0.000 0.453 545 D N 3.866 124.031 120.400 -0.392 0.000 2.520 545 D HA -0.076 4.564 4.640 -0.000 0.000 0.243 545 D C 1.057 177.370 176.300 0.022 0.000 1.160 545 D CA 0.823 54.703 54.000 -0.201 0.000 0.877 545 D CB 0.946 41.575 40.800 -0.285 0.000 1.150 545 D HN 0.761 nan 8.370 nan 0.000 0.494 546 Q N 2.792 122.636 119.800 0.074 0.000 2.084 546 Q HA -0.233 4.106 4.340 -0.000 0.000 0.202 546 Q C 1.586 177.684 176.000 0.163 0.000 0.978 546 Q CA 1.333 57.224 55.803 0.148 0.000 0.844 546 Q CB 0.114 28.908 28.738 0.094 0.000 0.898 546 Q HN 0.761 nan 8.270 nan 0.000 0.426 547 E N -0.011 120.235 120.200 0.077 0.000 2.077 547 E HA -0.211 4.138 4.350 -0.000 0.000 0.193 547 E C 2.002 178.633 176.600 0.052 0.000 0.989 547 E CA 0.899 57.329 56.400 0.051 0.000 0.800 547 E CB 0.130 29.838 29.700 0.014 0.000 0.746 547 E HN 0.270 nan 8.360 nan 0.000 0.452 548 R N -0.401 120.129 120.500 0.050 0.000 2.080 548 R HA -0.173 4.167 4.340 -0.000 0.000 0.236 548 R C 2.357 178.737 176.300 0.134 0.000 1.137 548 R CA 1.699 57.840 56.100 0.069 0.000 0.943 548 R CB -0.606 29.707 30.300 0.022 0.000 0.846 548 R HN 0.246 nan 8.270 nan 0.000 0.431 549 F N 2.334 122.345 119.950 0.101 0.000 2.134 549 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 549 F C 1.682 177.435 175.800 -0.078 0.000 1.097 549 F CA 1.675 59.660 58.000 -0.026 0.000 1.264 549 F CB -0.151 38.866 39.000 0.028 0.000 1.001 549 F HN -0.053 nan 8.300 nan 0.000 0.479 550 D N -0.041 120.388 120.400 0.048 0.000 2.221 550 D HA -0.172 4.468 4.640 -0.000 0.000 0.204 550 D C 1.251 177.472 176.300 -0.132 0.000 0.982 550 D CA 1.125 55.094 54.000 -0.052 0.000 0.857 550 D CB -0.453 40.372 40.800 0.041 0.000 0.934 550 D HN 0.414 nan 8.370 nan 0.000 0.475 551 N N 0.102 118.738 118.700 -0.106 0.000 2.276 551 N HA 0.013 4.753 4.740 -0.000 0.000 0.212 551 N C -0.315 175.105 175.510 -0.150 0.000 1.127 551 N CA 0.078 53.065 53.050 -0.104 0.000 0.834 551 N CB 0.711 39.166 38.487 -0.054 0.000 1.014 551 N HN -0.163 nan 8.380 nan 0.000 0.491 552 S N 0.662 116.206 115.700 -0.261 0.000 3.561 552 S HA -0.182 4.288 4.470 -0.000 0.000 0.318 552 S C -0.168 174.287 174.600 -0.243 0.000 1.181 552 S CA 0.674 58.684 58.200 -0.315 0.000 0.916 552 S CB -1.223 61.835 63.200 -0.237 0.000 0.966 552 S HN 0.518 nan 8.310 nan 0.000 0.550 553 D N 1.106 121.407 120.400 -0.165 0.000 2.456 553 D HA 0.400 5.040 4.640 -0.000 0.000 0.219 553 D C 0.588 176.854 176.300 -0.057 0.000 1.126 553 D CA -0.378 53.578 54.000 -0.074 0.000 0.890 553 D CB 0.087 40.889 40.800 0.004 0.000 1.025 553 D HN 0.411 nan 8.370 nan 0.000 0.511 554 L N 2.697 123.757 121.223 -0.272 0.000 2.818 554 L HA 0.102 4.442 4.340 -0.000 0.000 0.243 554 L C 1.727 178.578 176.870 -0.032 0.000 1.185 554 L CA -0.102 54.425 54.840 -0.522 0.000 0.988 554 L CB 0.052 41.292 42.059 -1.366 0.000 1.292 554 L HN 0.285 nan 8.230 nan 0.000 0.519 555 S N -0.975 114.828 115.700 0.172 0.000 2.548 555 S HA 0.248 4.717 4.470 -0.000 0.000 0.215 555 S C 1.005 175.776 174.600 0.286 0.000 0.976 555 S CA 0.065 58.414 58.200 0.248 0.000 0.908 555 S CB 0.282 63.581 63.200 0.165 0.000 0.781 555 S HN 0.265 nan 8.310 nan 0.000 0.519 556 A N 0.000 123.061 122.820 0.402 0.000 2.254 556 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 556 A CA 0.000 52.205 52.037 0.280 0.000 0.836 556 A CB 0.000 19.025 19.000 0.042 0.000 0.831 556 A HN 0.000 nan 8.150 nan 0.000 0.486