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 2b0o_1_G DATA FIRST_RESID 421 DATA SEQUENCE PHDLTKLLIA EVKSRPGNSQ CCDCGAADPT WLSTNLGVLT CIQCSGVHRE DATA SEQUENCE LGVRFSRMQS LTLDLLGPSE LLLALNMGNT SFNEVMEAQL PSHGGPKPSA DATA SEQUENCE ESDMGTRRDY IMAKYVEHRF ARRXXPEPQR LWTAICNRDL LSVLEAFANG DATA SEQUENCE QDFGQPLPGX XXXXXEELVL HLAVKVANQA SLPLVDFIIQ NGGHLDAKAA DATA SEQUENCE DGNTALHYAA LYNQPDCLKL LLKGRALVGT VNEAGETALD IARKKHHKEC DATA SEQUENCE EELLEQAQAG T VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 421 P HA 0.000 nan 4.420 nan 0.000 0.216 421 P C 0.000 177.324 177.300 0.040 0.000 1.155 421 P CA 0.000 63.113 63.100 0.021 0.000 0.800 421 P CB 0.000 31.704 31.700 0.006 0.000 0.726 422 H N 0.830 119.888 119.070 -0.020 0.000 3.016 422 H HA 0.015 4.569 4.556 -0.003 0.000 0.345 422 H C 0.968 176.285 175.328 -0.018 0.000 1.066 422 H CA 0.930 56.968 56.048 -0.017 0.000 1.390 422 H CB 0.655 30.408 29.762 -0.016 0.000 1.344 422 H HN 0.246 nan 8.280 nan 0.000 0.605 423 D N 3.625 123.973 120.400 -0.086 0.000 2.182 423 D HA -0.188 4.450 4.640 -0.003 0.000 0.201 423 D C 2.184 178.577 176.300 0.155 0.000 0.986 423 D CA 0.974 54.987 54.000 0.021 0.000 0.847 423 D CB 0.091 40.859 40.800 -0.054 0.000 0.942 423 D HN 0.552 nan 8.370 nan 0.000 0.467 424 L N 0.486 121.949 121.223 0.400 0.000 2.093 424 L HA -0.143 4.195 4.340 -0.003 0.000 0.208 424 L C 2.325 179.237 176.870 0.070 0.000 1.085 424 L CA 1.074 56.018 54.840 0.173 0.000 0.755 424 L CB -0.317 41.770 42.059 0.047 0.000 0.904 424 L HN 0.054 nan 8.230 nan 0.000 0.435 425 T N -0.573 114.031 114.554 0.083 0.000 2.746 425 T HA -0.193 4.156 4.350 -0.003 0.000 0.267 425 T C 1.858 176.570 174.700 0.019 0.000 1.039 425 T CA 1.147 63.265 62.100 0.029 0.000 1.142 425 T CB -0.040 68.853 68.868 0.042 0.000 0.866 425 T HN 0.279 nan 8.240 nan 0.000 0.444 426 K N 0.760 121.180 120.400 0.034 0.000 2.032 426 K HA -0.016 4.303 4.320 -0.003 0.000 0.209 426 K C 2.312 178.916 176.600 0.006 0.000 1.048 426 K CA 1.031 57.324 56.287 0.010 0.000 0.927 426 K CB -0.480 32.024 32.500 0.008 0.000 0.712 426 K HN 0.257 nan 8.250 nan 0.000 0.441 427 L N 1.352 122.586 121.223 0.018 0.000 2.012 427 L HA -0.209 4.129 4.340 -0.003 0.000 0.210 427 L C 2.160 179.031 176.870 0.001 0.000 1.073 427 L CA 1.341 56.187 54.840 0.011 0.000 0.748 427 L CB -0.178 41.892 42.059 0.019 0.000 0.891 427 L HN 0.163 nan 8.230 nan 0.000 0.431 428 L N -0.461 120.761 121.223 -0.001 0.000 2.083 428 L HA -0.245 4.093 4.340 -0.003 0.000 0.209 428 L C 2.496 179.357 176.870 -0.015 0.000 1.083 428 L CA 1.350 56.185 54.840 -0.009 0.000 0.752 428 L CB -0.419 41.632 42.059 -0.014 0.000 0.899 428 L HN 0.321 nan 8.230 nan 0.000 0.433 429 I N -0.113 120.445 120.570 -0.019 0.000 2.179 429 I HA -0.298 3.870 4.170 -0.003 0.000 0.242 429 I C 2.777 178.879 176.117 -0.025 0.000 1.088 429 I CA 1.315 62.597 61.300 -0.030 0.000 1.357 429 I CB -0.454 37.522 38.000 -0.041 0.000 1.051 429 I HN 0.193 nan 8.210 nan 0.000 0.409 430 A N 0.101 122.910 122.820 -0.018 0.000 1.933 430 A HA -0.245 4.073 4.320 -0.003 0.000 0.218 430 A C 2.203 179.781 177.584 -0.009 0.000 1.175 430 A CA 1.901 53.930 52.037 -0.014 0.000 0.628 430 A CB -0.501 18.493 19.000 -0.010 0.000 0.814 430 A HN 0.398 nan 8.150 nan 0.000 0.444 431 E N -0.084 120.112 120.200 -0.007 0.000 2.077 431 E HA -0.112 4.236 4.350 -0.003 0.000 0.193 431 E C 1.844 178.442 176.600 -0.004 0.000 0.989 431 E CA 1.423 57.821 56.400 -0.004 0.000 0.800 431 E CB -0.403 29.295 29.700 -0.003 0.000 0.746 431 E HN 0.233 nan 8.360 nan 0.000 0.452 432 V N 0.845 120.754 119.914 -0.009 0.000 2.287 432 V HA -0.307 3.812 4.120 -0.003 0.000 0.248 432 V C 2.152 178.242 176.094 -0.006 0.000 1.053 432 V CA 2.338 64.633 62.300 -0.009 0.000 1.027 432 V CB -0.417 31.395 31.823 -0.018 0.000 0.646 432 V HN 0.268 nan 8.190 nan 0.000 0.447 433 K N 0.645 121.038 120.400 -0.011 0.000 2.211 433 K HA -0.104 4.214 4.320 -0.003 0.000 0.203 433 K C 2.112 178.713 176.600 0.001 0.000 1.050 433 K CA 1.491 57.773 56.287 -0.008 0.000 0.945 433 K CB -0.270 32.221 32.500 -0.015 0.000 0.732 433 K HN 0.631 nan 8.250 nan 0.000 0.451 434 S N 0.536 116.237 115.700 0.001 0.000 2.603 434 S HA 0.054 4.522 4.470 -0.003 0.000 0.220 434 S C 0.615 175.221 174.600 0.011 0.000 0.967 434 S CA -0.297 57.906 58.200 0.006 0.000 0.920 434 S CB -0.003 63.200 63.200 0.004 0.000 0.773 434 S HN 0.030 nan 8.310 nan 0.000 0.529 435 R N 2.360 122.867 120.500 0.012 0.000 2.694 435 R HA 0.282 4.621 4.340 -0.003 0.000 0.268 435 R C -2.804 173.511 176.300 0.025 0.000 1.061 435 R CA -2.055 54.056 56.100 0.019 0.000 1.133 435 R CB -1.065 29.247 30.300 0.021 0.000 1.020 435 R HN 0.176 nan 8.270 nan 0.000 0.475 436 P HA -0.017 nan 4.420 nan 0.000 0.261 436 P C 0.675 178.001 177.300 0.044 0.000 1.183 436 P CA 1.116 64.236 63.100 0.033 0.000 0.761 436 P CB 0.315 32.035 31.700 0.033 0.000 0.785 437 G N 3.716 112.542 108.800 0.042 0.000 2.225 437 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.254 437 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.254 437 G C 1.077 176.007 174.900 0.050 0.000 0.988 437 G CA -0.066 45.065 45.100 0.052 0.000 0.625 437 G HN 0.470 nan 8.290 nan 0.000 0.527 438 N N 0.899 119.623 118.700 0.039 0.000 2.521 438 N HA 0.108 4.846 4.740 -0.003 0.000 0.188 438 N C 2.105 177.631 175.510 0.027 0.000 1.146 438 N CA 1.242 54.311 53.050 0.032 0.000 0.893 438 N CB 0.098 38.598 38.487 0.022 0.000 0.975 438 N HN 0.726 nan 8.380 nan 0.000 0.451 439 S N -1.181 114.536 115.700 0.027 0.000 2.575 439 S HA 0.150 4.618 4.470 -0.003 0.000 0.215 439 S C 0.374 174.992 174.600 0.030 0.000 0.966 439 S CA -0.190 58.024 58.200 0.024 0.000 0.911 439 S CB 0.205 63.416 63.200 0.019 0.000 0.780 439 S HN 0.146 nan 8.310 nan 0.000 0.514 440 Q N 0.487 120.310 119.800 0.039 0.000 2.331 440 Q HA 0.394 4.732 4.340 -0.003 0.000 0.272 440 Q C -1.097 174.939 176.000 0.061 0.000 1.062 440 Q CA -0.844 54.986 55.803 0.046 0.000 0.806 440 Q CB 1.988 30.751 28.738 0.042 0.000 1.312 440 Q HN 0.367 nan 8.270 nan 0.000 0.431 441 C N 1.230 120.570 119.300 0.066 0.000 2.538 441 C HA -0.049 4.409 4.460 -0.003 0.000 0.408 441 C C 2.217 177.274 174.990 0.112 0.000 1.421 441 C CA 0.000 59.069 59.018 0.085 0.000 1.642 441 C CB -0.439 27.352 27.740 0.086 0.000 2.553 441 C HN 1.172 nan 8.230 nan 0.000 0.604 442 C N 4.027 123.409 119.300 0.136 0.000 2.403 442 C HA -0.083 4.375 4.460 -0.003 0.000 0.277 442 C C 1.977 177.134 174.990 0.278 0.000 1.248 442 C CA 2.086 61.224 59.018 0.201 0.000 1.762 442 C CB -1.205 26.661 27.740 0.209 0.000 2.014 442 C HN 0.966 nan 8.230 nan 0.000 0.486 443 D N -1.398 119.177 120.400 0.292 0.000 2.380 443 D HA 0.085 4.723 4.640 -0.003 0.000 0.212 443 D C 1.688 178.107 176.300 0.198 0.000 1.021 443 D CA 1.306 55.535 54.000 0.381 0.000 0.884 443 D CB -0.189 40.919 40.800 0.513 0.000 1.001 443 D HN 0.735 nan 8.370 nan 0.000 0.506 444 C N -2.036 117.330 119.300 0.111 0.000 3.785 444 C HA 0.664 5.123 4.460 -0.003 0.000 0.312 444 C C 1.739 176.737 174.990 0.013 0.000 1.566 444 C CA 0.453 59.484 59.018 0.022 0.000 1.837 444 C CB 0.327 28.084 27.740 0.028 0.000 2.826 444 C HN 0.318 nan 8.230 nan 0.000 0.667 445 G N 1.622 110.447 108.800 0.042 0.000 2.184 445 G HA2 0.027 3.985 3.960 -0.003 0.000 0.264 445 G HA3 0.027 3.985 3.960 -0.003 0.000 0.264 445 G C 0.494 175.413 174.900 0.032 0.000 0.975 445 G CA 0.429 45.549 45.100 0.033 0.000 0.642 445 G HN 1.895 nan 8.290 nan 0.000 0.536 446 A N 0.229 123.071 122.820 0.036 0.000 2.587 446 A HA 0.594 4.913 4.320 -0.003 0.000 0.233 446 A C 1.182 178.790 177.584 0.040 0.000 1.049 446 A CA 1.231 53.289 52.037 0.036 0.000 0.754 446 A CB 0.124 19.149 19.000 0.043 0.000 0.977 446 A HN 2.173 nan 8.150 nan 0.000 0.509 447 A N 2.583 125.422 122.820 0.033 0.000 2.407 447 A HA 0.467 4.785 4.320 -0.003 0.000 0.248 447 A C 0.386 177.991 177.584 0.034 0.000 1.082 447 A CA 0.258 52.313 52.037 0.030 0.000 0.785 447 A CB -0.089 18.925 19.000 0.022 0.000 1.020 447 A HN 1.137 nan 8.150 nan 0.000 0.489 448 D N 0.111 120.529 120.400 0.029 0.000 2.737 448 D HA -0.106 4.532 4.640 -0.003 0.000 0.238 448 D C -2.178 174.142 176.300 0.034 0.000 1.157 448 D CA 1.171 55.185 54.000 0.024 0.000 0.694 448 D CB -1.600 39.209 40.800 0.015 0.000 1.021 448 D HN 0.553 nan 8.370 nan 0.000 0.420 449 P HA 0.050 nan 4.420 nan 0.000 0.269 449 P C 0.762 178.079 177.300 0.027 0.000 1.209 449 P CA 0.162 63.305 63.100 0.073 0.000 0.776 449 P CB 0.892 32.637 31.700 0.075 0.000 0.876 450 T N -2.865 111.698 114.554 0.016 0.000 3.111 450 T HA 0.216 4.565 4.350 -0.003 0.000 0.284 450 T C -0.434 174.055 174.700 -0.352 0.000 0.983 450 T CA -0.360 61.629 62.100 -0.185 0.000 0.900 450 T CB -0.460 68.235 68.868 -0.289 0.000 1.132 450 T HN 0.263 nan 8.240 nan 0.000 0.531 451 W N 2.005 123.271 121.300 -0.057 0.000 2.314 451 W HA 0.693 5.351 4.660 -0.003 0.000 0.310 451 W C -0.479 175.976 176.519 -0.107 0.000 1.075 451 W CA -1.407 55.890 57.345 -0.079 0.000 1.253 451 W CB 1.095 30.498 29.460 -0.095 0.000 1.238 451 W HN 0.073 nan 8.180 nan 0.000 0.440 452 L N 3.999 125.259 121.223 0.061 0.000 2.281 452 L HA 0.389 4.727 4.340 -0.003 0.000 0.285 452 L C 0.407 177.280 176.870 0.004 0.000 1.074 452 L CA 0.077 54.919 54.840 0.004 0.000 0.817 452 L CB 1.081 43.125 42.059 -0.025 0.000 1.168 452 L HN 0.289 nan 8.230 nan 0.000 0.434 453 S N 2.371 118.038 115.700 -0.055 0.000 2.416 453 S HA 0.147 4.616 4.470 -0.003 0.000 0.302 453 S C 1.392 175.983 174.600 -0.014 0.000 1.120 453 S CA 0.049 58.220 58.200 -0.048 0.000 1.067 453 S CB 0.076 63.224 63.200 -0.087 0.000 1.057 453 S HN 0.885 nan 8.310 nan 0.000 0.518 454 T N 2.134 116.690 114.554 0.003 0.000 2.951 454 T HA -0.116 4.232 4.350 -0.003 0.000 0.268 454 T C 1.515 176.215 174.700 0.000 0.000 1.073 454 T CA 1.063 63.163 62.100 0.001 0.000 1.134 454 T CB -0.382 68.486 68.868 -0.000 0.000 0.884 454 T HN 0.730 nan 8.240 nan 0.000 0.479 455 N N 1.253 119.949 118.700 -0.007 0.000 2.467 455 N HA 0.061 4.800 4.740 -0.003 0.000 0.184 455 N C 1.504 177.022 175.510 0.014 0.000 1.106 455 N CA 0.345 53.371 53.050 -0.040 0.000 0.892 455 N CB -0.185 38.246 38.487 -0.093 0.000 0.969 455 N HN 0.439 nan 8.380 nan 0.000 0.454 456 L N -1.360 119.907 121.223 0.072 0.000 2.717 456 L HA 0.341 4.679 4.340 -0.003 0.000 0.239 456 L C 1.020 177.942 176.870 0.086 0.000 1.086 456 L CA 0.394 55.331 54.840 0.161 0.000 0.897 456 L CB 0.165 42.266 42.059 0.069 0.000 1.214 456 L HN 0.229 nan 8.230 nan 0.000 0.508 457 G N 1.464 110.277 108.800 0.022 0.000 2.160 457 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.244 457 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.244 457 G C -0.222 174.650 174.900 -0.047 0.000 1.022 457 G CA 0.201 45.308 45.100 0.011 0.000 0.741 457 G HN 0.106 nan 8.290 nan 0.000 0.508 458 V N 0.514 120.354 119.914 -0.123 0.000 2.815 458 V HA 0.741 4.859 4.120 -0.003 0.000 0.314 458 V C 0.424 176.470 176.094 -0.081 0.000 1.064 458 V CA -0.962 61.251 62.300 -0.145 0.000 0.952 458 V CB 2.012 33.592 31.823 -0.406 0.000 1.020 458 V HN 0.300 nan 8.190 nan 0.000 0.439 459 L N 4.131 125.335 121.223 -0.031 0.000 2.296 459 L HA 0.662 5.000 4.340 -0.003 0.000 0.286 459 L C 0.175 177.057 176.870 0.020 0.000 1.023 459 L CA -0.283 54.554 54.840 -0.004 0.000 0.812 459 L CB 1.903 43.968 42.059 0.010 0.000 1.223 459 L HN 0.809 nan 8.230 nan 0.000 0.421 460 T N -1.069 113.501 114.554 0.028 0.000 2.942 460 T HA 0.485 4.833 4.350 -0.003 0.000 0.289 460 T C 0.303 175.098 174.700 0.158 0.000 1.044 460 T CA -0.888 61.242 62.100 0.049 0.000 1.023 460 T CB 1.725 70.541 68.868 -0.087 0.000 1.123 460 T HN 0.750 nan 8.240 nan 0.000 0.512 461 C N 1.377 120.752 119.300 0.124 0.000 2.633 461 C HA 0.499 4.957 4.460 -0.003 0.000 0.345 461 C C 2.055 177.080 174.990 0.058 0.000 1.384 461 C CA -0.600 58.511 59.018 0.155 0.000 2.418 461 C CB -1.203 26.590 27.740 0.089 0.000 2.425 461 C HN 1.023 nan 8.230 nan 0.000 0.705 462 I N 0.686 121.271 120.570 0.026 0.000 2.394 462 I HA -0.168 4.000 4.170 -0.003 0.000 0.251 462 I C 2.729 178.680 176.117 -0.278 0.000 1.136 462 I CA 1.520 62.633 61.300 -0.312 0.000 1.425 462 I CB -0.272 37.692 38.000 -0.061 0.000 1.079 462 I HN 0.794 nan 8.210 nan 0.000 0.425 463 Q N -0.419 119.315 119.800 -0.110 0.000 2.079 463 Q HA -0.195 4.143 4.340 -0.003 0.000 0.200 463 Q C 2.467 178.432 176.000 -0.058 0.000 0.974 463 Q CA 1.932 57.689 55.803 -0.077 0.000 0.840 463 Q CB -0.187 28.537 28.738 -0.023 0.000 0.898 463 Q HN 0.593 nan 8.270 nan 0.000 0.430 464 C N 0.652 119.942 119.300 -0.017 0.000 2.425 464 C HA -0.103 4.356 4.460 -0.003 0.000 0.277 464 C C 3.120 178.133 174.990 0.037 0.000 1.280 464 C CA 1.145 60.203 59.018 0.068 0.000 1.744 464 C CB -1.037 26.778 27.740 0.125 0.000 1.989 464 C HN 0.636 nan 8.230 nan 0.000 0.491 465 S N 1.273 116.870 115.700 -0.172 0.000 2.402 465 S HA -0.032 4.436 4.470 -0.003 0.000 0.229 465 S C 1.992 176.461 174.600 -0.218 0.000 1.021 465 S CA 1.517 59.550 58.200 -0.279 0.000 0.974 465 S CB -0.871 61.996 63.200 -0.555 0.000 0.800 465 S HN 0.592 nan 8.310 nan 0.000 0.484 466 G N 1.741 110.397 108.800 -0.238 0.000 2.418 466 G HA2 -0.127 3.832 3.960 -0.003 0.000 0.217 466 G HA3 -0.127 3.832 3.960 -0.003 0.000 0.217 466 G C 1.433 176.288 174.900 -0.075 0.000 1.158 466 G CA 1.081 46.080 45.100 -0.170 0.000 0.771 466 G HN 0.489 nan 8.290 nan 0.000 0.545 467 V N 0.470 120.365 119.914 -0.031 0.000 2.295 467 V HA -0.234 3.884 4.120 -0.003 0.000 0.246 467 V C 2.460 178.539 176.094 -0.026 0.000 1.049 467 V CA 2.004 64.295 62.300 -0.016 0.000 1.024 467 V CB -0.890 30.939 31.823 0.010 0.000 0.648 467 V HN 0.464 nan 8.190 nan 0.000 0.447 468 H N -0.084 118.910 119.070 -0.126 0.000 2.319 468 H HA -0.187 4.367 4.556 -0.003 0.000 0.299 468 H C 2.654 177.928 175.328 -0.090 0.000 1.092 468 H CA 2.209 58.167 56.048 -0.150 0.000 1.302 468 H CB 0.036 29.690 29.762 -0.180 0.000 1.373 468 H HN 0.276 nan 8.280 nan 0.000 0.497 469 R N 1.087 121.615 120.500 0.045 0.000 2.091 469 R HA -0.149 4.189 4.340 -0.003 0.000 0.238 469 R C 2.132 178.432 176.300 0.000 0.000 1.136 469 R CA 1.582 57.685 56.100 0.006 0.000 0.959 469 R CB 0.023 30.298 30.300 -0.041 0.000 0.856 469 R HN 0.456 nan 8.270 nan 0.000 0.437 470 E N 0.288 120.476 120.200 -0.019 0.000 2.130 470 E HA -0.229 4.119 4.350 -0.003 0.000 0.196 470 E C 1.962 178.555 176.600 -0.012 0.000 0.998 470 E CA 1.422 57.809 56.400 -0.022 0.000 0.806 470 E CB -0.144 29.534 29.700 -0.037 0.000 0.738 470 E HN 0.397 nan 8.360 nan 0.000 0.459 471 L N -0.047 121.161 121.223 -0.024 0.000 2.191 471 L HA -0.052 4.287 4.340 -0.003 0.000 0.212 471 L C 1.309 178.281 176.870 0.170 0.000 1.103 471 L CA 0.658 55.499 54.840 0.000 0.000 0.769 471 L CB -1.038 40.961 42.059 -0.101 0.000 0.908 471 L HN 0.247 nan 8.230 nan 0.000 0.438 472 G N -0.698 108.175 108.800 0.120 0.000 2.756 472 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.678 472 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.678 472 G C 0.393 175.359 174.900 0.110 0.000 1.349 472 G CA -0.263 44.903 45.100 0.110 0.000 0.847 472 G HN 0.113 nan 8.290 nan 0.000 0.548 473 V N -1.838 118.099 119.914 0.038 0.000 2.594 473 V HA -0.117 4.001 4.120 -0.003 0.000 0.253 473 V C 2.576 178.633 176.094 -0.062 0.000 1.069 473 V CA 2.520 64.818 62.300 -0.004 0.000 1.082 473 V CB -0.766 31.041 31.823 -0.027 0.000 0.680 473 V HN 0.755 nan 8.190 nan 0.000 0.469 474 R N -0.625 119.798 120.500 -0.130 0.000 2.241 474 R HA 0.047 4.385 4.340 -0.003 0.000 0.224 474 R C 1.786 177.743 176.300 -0.571 0.000 1.101 474 R CA 1.910 57.772 56.100 -0.395 0.000 0.995 474 R CB -0.346 29.630 30.300 -0.540 0.000 0.870 474 R HN 0.615 nan 8.270 nan 0.000 0.463 475 F N -1.702 118.262 119.950 0.023 0.000 2.577 475 F HA 0.262 4.788 4.527 -0.002 0.000 0.276 475 F C 0.670 176.503 175.800 0.056 0.000 1.032 475 F CA -0.263 57.777 58.000 0.065 0.000 1.297 475 F CB 0.695 39.714 39.000 0.032 0.000 1.061 475 F HN -0.256 nan 8.300 nan 0.000 0.680 476 S N -0.105 115.713 115.700 0.196 0.000 2.535 476 S HA 0.561 5.030 4.470 -0.003 0.000 0.272 476 S C -1.298 173.356 174.600 0.089 0.000 1.149 476 S CA -0.674 57.609 58.200 0.139 0.000 0.888 476 S CB 1.138 64.448 63.200 0.183 0.000 1.110 476 S HN 0.136 nan 8.310 nan 0.000 0.463 477 R N 3.331 123.866 120.500 0.058 0.000 2.407 477 R HA 0.368 4.707 4.340 -0.003 0.000 0.298 477 R C -0.796 175.531 176.300 0.045 0.000 1.166 477 R CA -0.730 55.394 56.100 0.040 0.000 1.006 477 R CB 1.137 31.446 30.300 0.015 0.000 1.145 477 R HN 0.473 nan 8.270 nan 0.000 0.538 478 M N 2.430 122.067 119.600 0.061 0.000 2.211 478 M HA 0.246 4.724 4.480 -0.003 0.000 0.356 478 M C 0.009 176.409 176.300 0.167 0.000 1.216 478 M CA 0.407 55.768 55.300 0.102 0.000 1.134 478 M CB 0.895 33.546 32.600 0.085 0.000 1.564 478 M HN 0.427 nan 8.290 nan 0.000 0.463 479 Q N 0.373 120.285 119.800 0.186 0.000 2.416 479 Q HA 0.406 4.744 4.340 -0.003 0.000 0.281 479 Q C -0.947 175.071 176.000 0.030 0.000 1.067 479 Q CA -0.647 55.247 55.803 0.152 0.000 0.809 479 Q CB 2.777 31.540 28.738 0.041 0.000 1.418 479 Q HN 0.696 nan 8.270 nan 0.000 0.411 480 S N 1.135 116.687 115.700 -0.246 0.000 2.523 480 S HA 0.126 4.594 4.470 -0.003 0.000 0.275 480 S C 0.887 175.243 174.600 -0.406 0.000 1.281 480 S CA -0.412 57.327 58.200 -0.768 0.000 1.050 480 S CB 0.386 62.973 63.200 -1.022 0.000 0.937 480 S HN 0.536 nan 8.310 nan 0.000 0.492 481 L N 5.380 126.378 121.223 -0.374 0.000 2.131 481 L HA -0.025 4.314 4.340 -0.003 0.000 0.210 481 L C 2.537 179.281 176.870 -0.210 0.000 1.092 481 L CA 1.931 56.634 54.840 -0.229 0.000 0.759 481 L CB -1.402 40.544 42.059 -0.189 0.000 0.903 481 L HN 0.748 nan 8.230 nan 0.000 0.435 482 T N -0.978 113.409 114.554 -0.279 0.000 2.735 482 T HA -0.056 4.292 4.350 -0.003 0.000 0.256 482 T C 1.883 176.477 174.700 -0.178 0.000 1.042 482 T CA 1.231 63.208 62.100 -0.206 0.000 1.147 482 T CB -0.186 68.549 68.868 -0.221 0.000 0.865 482 T HN 0.202 nan 8.240 nan 0.000 0.421 483 L N 0.123 121.206 121.223 -0.235 0.000 2.249 483 L HA 0.215 4.553 4.340 -0.003 0.000 0.207 483 L C 0.438 177.245 176.870 -0.104 0.000 1.090 483 L CA 0.448 55.198 54.840 -0.150 0.000 0.802 483 L CB -0.159 41.815 42.059 -0.142 0.000 0.947 483 L HN 0.134 nan 8.230 nan 0.000 0.453 484 D N 0.475 120.801 120.400 -0.123 0.000 2.268 484 D HA 0.344 4.982 4.640 -0.003 0.000 0.249 484 D C -0.705 175.562 176.300 -0.056 0.000 1.008 484 D CA -0.475 53.485 54.000 -0.067 0.000 0.939 484 D CB 2.650 43.419 40.800 -0.051 0.000 1.170 484 D HN -0.259 nan 8.370 nan 0.000 0.468 485 L N 1.745 122.949 121.223 -0.033 0.000 2.283 485 L HA 0.282 4.621 4.340 -0.003 0.000 0.287 485 L C -1.079 175.774 176.870 -0.027 0.000 1.073 485 L CA -0.015 54.809 54.840 -0.027 0.000 0.822 485 L CB -0.142 41.907 42.059 -0.017 0.000 1.186 485 L HN 0.206 nan 8.230 nan 0.000 0.436 486 L N 5.477 126.681 121.223 -0.032 0.000 2.295 486 L HA 0.577 4.916 4.340 -0.003 0.000 0.285 486 L C 1.015 177.869 176.870 -0.026 0.000 1.035 486 L CA -0.577 54.245 54.840 -0.030 0.000 0.806 486 L CB 1.334 43.370 42.059 -0.038 0.000 1.214 486 L HN 0.769 nan 8.230 nan 0.000 0.426 487 G N 2.407 111.194 108.800 -0.022 0.000 2.569 487 G HA2 0.254 4.212 3.960 -0.003 0.000 0.249 487 G HA3 0.254 4.212 3.960 -0.003 0.000 0.249 487 G C -1.580 173.307 174.900 -0.021 0.000 1.216 487 G CA -0.850 44.237 45.100 -0.021 0.000 0.845 487 G HN 0.494 nan 8.290 nan 0.000 0.568 488 P HA -0.139 nan 4.420 nan 0.000 0.217 488 P C 1.988 179.280 177.300 -0.014 0.000 1.151 488 P CA 1.789 64.876 63.100 -0.021 0.000 0.828 488 P CB 0.132 31.817 31.700 -0.024 0.000 0.788 489 S N -0.144 115.550 115.700 -0.011 0.000 2.402 489 S HA -0.135 4.333 4.470 -0.003 0.000 0.229 489 S C 1.905 176.506 174.600 0.000 0.000 1.021 489 S CA 0.943 59.140 58.200 -0.004 0.000 0.974 489 S CB -1.018 62.179 63.200 -0.005 0.000 0.800 489 S HN 0.042 nan 8.310 nan 0.000 0.484 490 E N 1.887 122.084 120.200 -0.005 0.000 2.051 490 E HA 0.021 4.369 4.350 -0.003 0.000 0.192 490 E C 2.053 178.651 176.600 -0.003 0.000 0.991 490 E CA 1.315 57.713 56.400 -0.004 0.000 0.799 490 E CB -0.595 29.099 29.700 -0.010 0.000 0.748 490 E HN 0.472 nan 8.360 nan 0.000 0.449 491 L N 0.065 121.282 121.223 -0.010 0.000 2.042 491 L HA -0.197 4.142 4.340 -0.003 0.000 0.210 491 L C 2.359 179.227 176.870 -0.003 0.000 1.076 491 L CA 0.643 55.476 54.840 -0.011 0.000 0.749 491 L CB -0.362 41.686 42.059 -0.018 0.000 0.893 491 L HN 0.206 nan 8.230 nan 0.000 0.432 492 L N -0.548 120.675 121.223 0.001 0.000 2.056 492 L HA -0.200 4.139 4.340 -0.003 0.000 0.207 492 L C 2.296 179.177 176.870 0.019 0.000 1.078 492 L CA 1.473 56.317 54.840 0.007 0.000 0.749 492 L CB -0.460 41.602 42.059 0.006 0.000 0.901 492 L HN 0.096 nan 8.230 nan 0.000 0.433 493 L N -0.045 121.195 121.223 0.028 0.000 2.012 493 L HA -0.131 4.207 4.340 -0.003 0.000 0.210 493 L C 2.550 179.444 176.870 0.039 0.000 1.073 493 L CA 2.169 57.038 54.840 0.049 0.000 0.748 493 L CB -1.267 40.836 42.059 0.072 0.000 0.891 493 L HN 0.301 nan 8.230 nan 0.000 0.431 494 A N -0.698 122.136 122.820 0.023 0.000 1.940 494 A HA -0.205 4.113 4.320 -0.003 0.000 0.219 494 A C 2.276 179.869 177.584 0.014 0.000 1.176 494 A CA 2.088 54.133 52.037 0.014 0.000 0.631 494 A CB -0.934 18.065 19.000 -0.001 0.000 0.814 494 A HN 0.520 nan 8.150 nan 0.000 0.446 495 L N -0.525 120.704 121.223 0.011 0.000 2.141 495 L HA -0.128 4.210 4.340 -0.003 0.000 0.209 495 L C 1.836 178.715 176.870 0.016 0.000 1.094 495 L CA 1.039 55.885 54.840 0.010 0.000 0.763 495 L CB -0.361 41.701 42.059 0.005 0.000 0.908 495 L HN 0.419 nan 8.230 nan 0.000 0.437 496 N N -1.214 117.498 118.700 0.020 0.000 2.299 496 N HA 0.032 4.770 4.740 -0.003 0.000 0.187 496 N C 1.273 176.798 175.510 0.025 0.000 1.099 496 N CA 0.355 53.417 53.050 0.019 0.000 0.867 496 N CB 0.696 39.193 38.487 0.016 0.000 0.974 496 N HN 0.245 nan 8.380 nan 0.000 0.477 497 M N -0.066 119.558 119.600 0.039 0.000 2.547 497 M HA 0.367 4.846 4.480 -0.003 0.000 0.151 497 M C 0.160 176.502 176.300 0.070 0.000 1.481 497 M CA 1.046 56.383 55.300 0.062 0.000 1.387 497 M CB -0.203 32.452 32.600 0.090 0.000 0.782 497 M HN 0.068 nan 8.290 nan 0.000 0.480 498 G N 0.832 109.672 108.800 0.065 0.000 2.730 498 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.686 498 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.686 498 G C -0.310 174.656 174.900 0.111 0.000 1.343 498 G CA -0.138 45.001 45.100 0.065 0.000 0.826 498 G HN 0.640 nan 8.290 nan 0.000 0.582 499 N N -0.332 118.429 118.700 0.102 0.000 2.142 499 N HA -0.070 4.668 4.740 -0.003 0.000 0.186 499 N C 2.544 178.162 175.510 0.180 0.000 1.023 499 N CA 2.044 55.184 53.050 0.150 0.000 0.852 499 N CB -0.509 38.048 38.487 0.117 0.000 0.998 499 N HN 0.659 nan 8.380 nan 0.000 0.424 500 T N 0.667 115.294 114.554 0.122 0.000 2.674 500 T HA -0.065 4.283 4.350 -0.003 0.000 0.265 500 T C 2.135 176.897 174.700 0.103 0.000 1.039 500 T CA 1.419 63.579 62.100 0.099 0.000 1.150 500 T CB -0.388 68.519 68.868 0.066 0.000 0.864 500 T HN 0.168 nan 8.240 nan 0.000 0.427 501 S N 0.948 116.708 115.700 0.100 0.000 2.365 501 S HA -0.126 4.343 4.470 -0.003 0.000 0.225 501 S C 1.667 176.341 174.600 0.124 0.000 1.039 501 S CA 1.374 59.627 58.200 0.088 0.000 1.033 501 S CB -0.583 62.663 63.200 0.077 0.000 0.887 501 S HN 0.488 nan 8.310 nan 0.000 0.447 502 F N 2.809 122.781 119.950 0.036 0.000 2.134 502 F HA -0.085 4.441 4.527 -0.003 0.000 0.299 502 F C 2.001 177.835 175.800 0.056 0.000 1.097 502 F CA 1.278 59.310 58.000 0.054 0.000 1.264 502 F CB -0.273 38.791 39.000 0.107 0.000 1.001 502 F HN 0.130 nan 8.300 nan 0.000 0.479 503 N N 0.414 119.244 118.700 0.216 0.000 2.409 503 N HA -0.129 4.609 4.740 -0.003 0.000 0.179 503 N C 1.706 177.228 175.510 0.021 0.000 1.032 503 N CA 0.872 53.989 53.050 0.112 0.000 0.898 503 N CB -0.329 38.263 38.487 0.175 0.000 0.971 503 N HN 0.444 nan 8.380 nan 0.000 0.441 504 E N 0.228 120.439 120.200 0.020 0.000 2.130 504 E HA -0.139 4.209 4.350 -0.003 0.000 0.196 504 E C 1.577 178.152 176.600 -0.042 0.000 0.998 504 E CA 1.085 57.483 56.400 -0.004 0.000 0.806 504 E CB 0.245 29.946 29.700 0.001 0.000 0.738 504 E HN 0.057 nan 8.360 nan 0.000 0.459 505 V N -0.194 119.659 119.914 -0.102 0.000 2.374 505 V HA -0.132 3.987 4.120 -0.003 0.000 0.241 505 V C 1.992 177.982 176.094 -0.173 0.000 1.034 505 V CA 1.096 63.308 62.300 -0.146 0.000 1.037 505 V CB -0.164 31.537 31.823 -0.203 0.000 0.682 505 V HN 0.326 nan 8.190 nan 0.000 0.463 506 M N -0.286 119.147 119.600 -0.277 0.000 2.506 506 M HA 0.080 4.558 4.480 -0.003 0.000 0.260 506 M C 1.327 177.597 176.300 -0.049 0.000 1.104 506 M CA 1.091 56.228 55.300 -0.271 0.000 1.112 506 M CB -0.747 31.526 32.600 -0.546 0.000 1.401 506 M HN 0.413 nan 8.290 nan 0.000 0.473 507 E N -0.404 119.795 120.200 -0.002 0.000 2.624 507 E HA 0.305 4.653 4.350 -0.003 0.000 0.210 507 E C 1.546 178.177 176.600 0.051 0.000 0.997 507 E CA -0.056 56.385 56.400 0.069 0.000 0.999 507 E CB 0.357 30.099 29.700 0.070 0.000 1.040 507 E HN 0.292 nan 8.360 nan 0.000 0.469 508 A N 1.230 124.067 122.820 0.027 0.000 1.948 508 A HA -0.284 4.034 4.320 -0.003 0.000 0.220 508 A C 2.033 179.640 177.584 0.038 0.000 1.177 508 A CA 1.453 53.502 52.037 0.020 0.000 0.636 508 A CB -0.278 18.722 19.000 -0.000 0.000 0.815 508 A HN 0.216 nan 8.150 nan 0.000 0.449 509 Q N -1.102 118.742 119.800 0.074 0.000 2.472 509 Q HA 0.116 4.454 4.340 -0.003 0.000 0.208 509 Q C -0.538 175.505 176.000 0.071 0.000 0.958 509 Q CA -0.333 55.519 55.803 0.081 0.000 0.932 509 Q CB -0.119 28.690 28.738 0.117 0.000 1.007 509 Q HN 0.422 nan 8.270 nan 0.000 0.508 510 L N 2.748 124.000 121.223 0.047 0.000 2.453 510 L HA 0.099 4.437 4.340 -0.003 0.000 0.272 510 L C -1.667 175.190 176.870 -0.022 0.000 1.182 510 L CA -1.321 53.511 54.840 -0.013 0.000 0.858 510 L CB -0.192 41.830 42.059 -0.063 0.000 1.120 510 L HN 0.048 nan 8.230 nan 0.000 0.474 511 P HA 0.179 nan 4.420 nan 0.000 0.276 511 P C 0.441 177.708 177.300 -0.054 0.000 1.244 511 P CA -0.464 62.595 63.100 -0.069 0.000 0.801 511 P CB 0.671 32.281 31.700 -0.150 0.000 1.006 512 S N -0.452 115.248 115.700 -0.001 0.000 2.419 512 S HA -0.133 4.335 4.470 -0.003 0.000 0.235 512 S C 1.031 175.691 174.600 0.101 0.000 1.019 512 S CA 0.826 59.062 58.200 0.059 0.000 0.982 512 S CB -1.037 62.231 63.200 0.113 0.000 0.789 512 S HN 0.831 nan 8.310 nan 0.000 0.490 513 H N -2.971 116.089 119.070 -0.016 0.000 3.016 513 H HA 0.497 5.052 4.556 -0.003 0.000 0.362 513 H C 0.653 175.968 175.328 -0.022 0.000 1.233 513 H CA -0.430 55.606 56.048 -0.020 0.000 1.124 513 H CB 0.959 30.713 29.762 -0.014 0.000 1.850 513 H HN 0.430 nan 8.280 nan 0.000 0.549 514 G N 0.398 109.162 108.800 -0.060 0.000 2.168 514 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.257 514 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.257 514 G C 0.526 175.352 174.900 -0.124 0.000 0.997 514 G CA 0.677 45.717 45.100 -0.100 0.000 0.708 514 G HN 1.062 nan 8.290 nan 0.000 0.520 515 G N -0.325 108.399 108.800 -0.126 0.000 2.543 515 G HA2 0.679 4.638 3.960 -0.003 0.000 0.290 515 G HA3 0.679 4.638 3.960 -0.003 0.000 0.290 515 G C -0.244 174.573 174.900 -0.137 0.000 1.310 515 G CA -0.077 44.947 45.100 -0.127 0.000 1.025 515 G HN 0.207 nan 8.290 nan 0.000 0.502 516 P HA 0.126 nan 4.420 nan 0.000 0.249 516 P C 0.354 177.383 177.300 -0.451 0.000 1.229 516 P CA 0.089 63.089 63.100 -0.167 0.000 0.788 516 P CB 0.312 32.012 31.700 0.001 0.000 1.072 517 K N 2.656 122.697 120.400 -0.599 0.000 2.436 517 K HA 0.127 4.446 4.320 -0.003 0.000 0.282 517 K C -1.789 174.448 176.600 -0.605 0.000 1.044 517 K CA -1.408 54.274 56.287 -1.008 0.000 1.028 517 K CB 0.296 32.459 32.500 -0.562 0.000 0.919 517 K HN 0.069 nan 8.250 nan 0.000 0.474 518 P HA -0.007 nan 4.420 nan 0.000 0.274 518 P C -0.765 176.442 177.300 -0.156 0.000 1.260 518 P CA -0.400 62.545 63.100 -0.257 0.000 0.793 518 P CB 0.805 32.413 31.700 -0.154 0.000 1.048 519 S N -1.477 114.171 115.700 -0.086 0.000 2.747 519 S HA 0.550 5.018 4.470 -0.003 0.000 0.300 519 S C 1.415 176.002 174.600 -0.022 0.000 1.121 519 S CA -0.162 58.009 58.200 -0.049 0.000 0.995 519 S CB 0.883 64.061 63.200 -0.037 0.000 1.113 519 S HN 0.511 nan 8.310 nan 0.000 0.547 520 A N 0.632 123.448 122.820 -0.007 0.000 1.997 520 A HA -0.173 4.146 4.320 -0.003 0.000 0.221 520 A C 1.890 179.477 177.584 0.005 0.000 1.172 520 A CA 1.965 54.006 52.037 0.007 0.000 0.645 520 A CB -1.119 17.888 19.000 0.012 0.000 0.813 520 A HN 1.012 nan 8.150 nan 0.000 0.454 521 E N -0.637 119.562 120.200 -0.001 0.000 2.476 521 E HA 0.262 4.610 4.350 -0.003 0.000 0.196 521 E C 0.057 176.655 176.600 -0.003 0.000 1.029 521 E CA 0.030 56.430 56.400 -0.000 0.000 0.896 521 E CB 0.026 29.726 29.700 -0.001 0.000 1.012 521 E HN 0.263 nan 8.360 nan 0.000 0.475 522 S N 2.956 118.651 115.700 -0.008 0.000 2.558 522 S HA -0.064 4.404 4.470 -0.003 0.000 0.287 522 S C 0.169 174.770 174.600 0.002 0.000 1.321 522 S CA 0.124 58.319 58.200 -0.008 0.000 1.048 522 S CB 0.268 63.458 63.200 -0.016 0.000 0.844 522 S HN 0.477 nan 8.310 nan 0.000 0.512 523 D N 1.627 122.029 120.400 0.004 0.000 2.368 523 D HA -0.048 4.590 4.640 -0.003 0.000 0.240 523 D C 1.064 177.373 176.300 0.014 0.000 1.169 523 D CA -0.491 53.514 54.000 0.007 0.000 0.906 523 D CB 0.418 41.223 40.800 0.007 0.000 1.187 523 D HN 0.391 nan 8.370 nan 0.000 0.435 524 M N 2.020 121.628 119.600 0.012 0.000 2.175 524 M HA 0.038 4.517 4.480 -0.003 0.000 0.264 524 M C 2.013 178.327 176.300 0.023 0.000 1.063 524 M CA 1.867 57.176 55.300 0.015 0.000 1.119 524 M CB -1.051 31.552 32.600 0.005 0.000 1.377 524 M HN 0.651 nan 8.290 nan 0.000 0.415 525 G N -1.251 107.561 108.800 0.020 0.000 2.440 525 G HA2 -0.228 3.731 3.960 -0.003 0.000 0.218 525 G HA3 -0.228 3.731 3.960 -0.003 0.000 0.218 525 G C 1.439 176.365 174.900 0.043 0.000 1.154 525 G CA 1.546 46.661 45.100 0.026 0.000 0.767 525 G HN 0.500 nan 8.290 nan 0.000 0.552 526 T N -0.149 114.431 114.554 0.044 0.000 2.821 526 T HA -0.034 4.314 4.350 -0.003 0.000 0.267 526 T C 2.305 177.062 174.700 0.096 0.000 1.046 526 T CA 1.141 63.276 62.100 0.059 0.000 1.139 526 T CB -0.053 68.832 68.868 0.029 0.000 0.871 526 T HN 0.304 nan 8.240 nan 0.000 0.454 527 R N 0.894 121.442 120.500 0.081 0.000 2.066 527 R HA -0.022 4.316 4.340 -0.003 0.000 0.232 527 R C 2.614 179.005 176.300 0.152 0.000 1.131 527 R CA 1.415 57.585 56.100 0.118 0.000 0.955 527 R CB -0.138 30.207 30.300 0.075 0.000 0.851 527 R HN 0.212 nan 8.270 nan 0.000 0.432 528 R N 0.379 120.934 120.500 0.091 0.000 2.083 528 R HA -0.149 4.189 4.340 -0.003 0.000 0.237 528 R C 1.571 177.914 176.300 0.071 0.000 1.137 528 R CA 2.255 58.391 56.100 0.060 0.000 0.951 528 R CB -0.194 30.119 30.300 0.023 0.000 0.851 528 R HN 0.278 nan 8.270 nan 0.000 0.434 529 D N -0.620 119.835 120.400 0.092 0.000 2.117 529 D HA -0.197 4.441 4.640 -0.003 0.000 0.197 529 D C 1.589 177.989 176.300 0.167 0.000 0.987 529 D CA 1.136 55.194 54.000 0.096 0.000 0.829 529 D CB -0.488 40.372 40.800 0.100 0.000 0.961 529 D HN 0.261 nan 8.370 nan 0.000 0.460 530 Y N 1.436 121.805 120.300 0.115 0.000 2.114 530 Y HA -0.205 4.344 4.550 -0.003 0.000 0.282 530 Y C 2.246 178.292 175.900 0.244 0.000 1.165 530 Y CA 1.354 59.571 58.100 0.194 0.000 1.148 530 Y CB -0.445 38.087 38.460 0.120 0.000 0.972 530 Y HN -0.076 nan 8.280 nan 0.000 0.504 531 I N -0.805 119.870 120.570 0.175 0.000 2.252 531 I HA -0.353 3.816 4.170 -0.003 0.000 0.245 531 I C 2.465 178.618 176.117 0.059 0.000 1.102 531 I CA 1.501 62.895 61.300 0.156 0.000 1.385 531 I CB -0.350 37.729 38.000 0.132 0.000 1.064 531 I HN 0.288 nan 8.210 nan 0.000 0.414 532 M N 0.333 119.911 119.600 -0.036 0.000 2.065 532 M HA -0.258 4.221 4.480 -0.003 0.000 0.259 532 M C 2.551 178.749 176.300 -0.169 0.000 1.069 532 M CA 2.348 57.567 55.300 -0.136 0.000 1.110 532 M CB -0.483 32.039 32.600 -0.130 0.000 1.328 532 M HN 0.337 nan 8.290 nan 0.000 0.405 533 A N 0.103 122.832 122.820 -0.151 0.000 1.892 533 A HA -0.275 4.044 4.320 -0.003 0.000 0.218 533 A C 2.097 179.440 177.584 -0.403 0.000 1.188 533 A CA 2.354 54.209 52.037 -0.303 0.000 0.631 533 A CB -0.796 18.039 19.000 -0.275 0.000 0.822 533 A HN 0.502 nan 8.150 nan 0.000 0.447 534 K N -2.285 117.969 120.400 -0.244 0.000 2.025 534 K HA -0.138 4.180 4.320 -0.003 0.000 0.207 534 K C 1.612 178.092 176.600 -0.199 0.000 1.049 534 K CA 1.857 58.009 56.287 -0.226 0.000 0.933 534 K CB -0.239 32.035 32.500 -0.377 0.000 0.714 534 K HN 0.586 nan 8.250 nan 0.000 0.438 535 Y N -1.253 119.021 120.300 -0.044 0.000 2.535 535 Y HA 0.068 4.617 4.550 -0.003 0.000 0.266 535 Y C 1.768 177.555 175.900 -0.190 0.000 1.088 535 Y CA -0.084 58.056 58.100 0.067 0.000 1.285 535 Y CB 0.825 39.286 38.460 0.001 0.000 1.166 535 Y HN -0.159 nan 8.280 nan 0.000 0.525 536 V N -0.274 119.471 119.914 -0.281 0.000 2.492 536 V HA -0.120 3.998 4.120 -0.003 0.000 0.241 536 V C 1.913 177.750 176.094 -0.428 0.000 1.041 536 V CA 1.825 63.824 62.300 -0.502 0.000 1.057 536 V CB -0.067 31.372 31.823 -0.640 0.000 0.711 536 V HN 0.320 nan 8.190 nan 0.000 0.468 537 E N -1.164 118.818 120.200 -0.362 0.000 2.385 537 E HA -0.159 4.189 4.350 -0.003 0.000 0.194 537 E C 0.350 176.785 176.600 -0.275 0.000 1.013 537 E CA 0.142 56.359 56.400 -0.304 0.000 0.866 537 E CB 0.078 29.619 29.700 -0.266 0.000 0.832 537 E HN 0.691 nan 8.360 nan 0.000 0.500 538 H N -0.126 118.801 119.070 -0.237 0.000 2.741 538 H HA -0.177 4.377 4.556 -0.003 0.000 0.305 538 H C 1.028 176.157 175.328 -0.332 0.000 1.169 538 H CA 1.131 57.029 56.048 -0.250 0.000 1.144 538 H CB -1.647 27.998 29.762 -0.195 0.000 1.397 538 H HN 0.338 nan 8.280 nan 0.000 0.409 539 R N -0.156 120.057 120.500 -0.478 0.000 2.152 539 R HA -0.073 4.266 4.340 -0.003 0.000 0.232 539 R C 1.183 177.145 176.300 -0.563 0.000 1.117 539 R CA 1.578 57.274 56.100 -0.673 0.000 0.981 539 R CB 0.001 29.649 30.300 -1.088 0.000 0.870 539 R HN 0.295 nan 8.270 nan 0.000 0.451 540 F N -0.455 119.455 119.950 -0.067 0.000 2.678 540 F HA 0.382 4.907 4.527 -0.003 0.000 0.305 540 F C 0.836 176.597 175.800 -0.064 0.000 1.090 540 F CA -0.625 57.344 58.000 -0.052 0.000 1.272 540 F CB 0.248 39.224 39.000 -0.039 0.000 1.060 540 F HN -0.081 nan 8.300 nan 0.000 0.576 541 A N 1.206 124.038 122.820 0.020 0.000 2.425 541 A HA 0.184 4.503 4.320 -0.003 0.000 0.242 541 A C 1.729 179.293 177.584 -0.034 0.000 1.077 541 A CA -0.391 51.616 52.037 -0.050 0.000 0.781 541 A CB 0.291 19.204 19.000 -0.145 0.000 1.020 541 A HN 0.412 nan 8.150 nan 0.000 0.494 542 R N 0.947 121.421 120.500 -0.045 0.000 2.113 542 R HA -0.220 4.118 4.340 -0.003 0.000 0.244 542 R C 1.114 177.398 176.300 -0.028 0.000 1.142 542 R CA 2.157 58.239 56.100 -0.029 0.000 0.953 542 R CB -0.368 29.911 30.300 -0.034 0.000 0.860 542 R HN 1.074 nan 8.270 nan 0.000 0.438 547 E N 2.142 122.331 120.200 -0.019 0.000 2.182 547 E HA 0.231 4.579 4.350 -0.003 0.000 0.258 547 E C -1.835 174.760 176.600 -0.009 0.000 0.879 547 E CA -1.657 54.733 56.400 -0.017 0.000 0.754 547 E CB 2.450 32.142 29.700 -0.013 0.000 1.162 547 E HN -0.016 nan 8.360 nan 0.000 0.419 548 P HA -0.184 nan 4.420 nan 0.000 0.217 548 P C 0.908 178.240 177.300 0.054 0.000 1.148 548 P CA 1.198 64.305 63.100 0.012 0.000 0.828 548 P CB 0.498 32.198 31.700 -0.001 0.000 0.783 549 Q N -0.689 119.116 119.800 0.009 0.000 2.123 549 Q HA -0.079 4.259 4.340 -0.003 0.000 0.199 549 Q C 2.508 178.556 176.000 0.080 0.000 0.966 549 Q CA 0.821 56.627 55.803 0.006 0.000 0.845 549 Q CB -0.287 28.408 28.738 -0.071 0.000 0.907 549 Q HN 0.209 nan 8.270 nan 0.000 0.439 550 R N 0.420 120.950 120.500 0.051 0.000 2.092 550 R HA -0.140 4.199 4.340 -0.003 0.000 0.231 550 R C 2.090 178.436 176.300 0.076 0.000 1.119 550 R CA 0.778 56.911 56.100 0.055 0.000 0.970 550 R CB -0.054 30.261 30.300 0.024 0.000 0.864 550 R HN 0.183 nan 8.270 nan 0.000 0.440 551 L N 0.389 121.657 121.223 0.075 0.000 2.044 551 L HA -0.159 4.180 4.340 -0.003 0.000 0.205 551 L C 1.986 178.928 176.870 0.121 0.000 1.075 551 L CA 1.622 56.499 54.840 0.061 0.000 0.747 551 L CB -0.919 41.142 42.059 0.005 0.000 0.903 551 L HN 0.345 nan 8.230 nan 0.000 0.435 552 W N 0.427 121.708 121.300 -0.031 0.000 2.318 552 W HA -0.279 4.379 4.660 -0.002 0.000 0.313 552 W C 2.003 178.518 176.519 -0.008 0.000 1.221 552 W CA 2.505 59.840 57.345 -0.017 0.000 1.266 552 W CB -0.905 28.544 29.460 -0.018 0.000 1.150 552 W HN 0.210 nan 8.180 nan 0.000 0.496 553 T N 1.438 116.212 114.554 0.366 0.000 2.746 553 T HA -0.143 4.205 4.350 -0.003 0.000 0.267 553 T C 2.129 176.885 174.700 0.094 0.000 1.039 553 T CA 2.341 64.578 62.100 0.228 0.000 1.142 553 T CB -0.821 68.141 68.868 0.155 0.000 0.866 553 T HN 0.232 nan 8.240 nan 0.000 0.444 554 A N 1.087 123.947 122.820 0.067 0.000 1.902 554 A HA -0.039 4.279 4.320 -0.003 0.000 0.217 554 A C 2.287 179.873 177.584 0.004 0.000 1.181 554 A CA 1.275 53.330 52.037 0.030 0.000 0.623 554 A CB -0.781 18.234 19.000 0.026 0.000 0.818 554 A HN 0.522 nan 8.150 nan 0.000 0.443 555 I N -0.759 119.799 120.570 -0.020 0.000 2.202 555 I HA -0.306 3.862 4.170 -0.003 0.000 0.242 555 I C 2.468 178.532 176.117 -0.090 0.000 1.091 555 I CA 1.110 62.371 61.300 -0.064 0.000 1.368 555 I CB -0.415 37.511 38.000 -0.124 0.000 1.058 555 I HN 0.373 nan 8.210 nan 0.000 0.410 556 C N 0.877 120.109 119.300 -0.113 0.000 2.422 556 C HA -0.122 4.337 4.460 -0.003 0.000 0.279 556 C C 2.256 177.230 174.990 -0.027 0.000 1.305 556 C CA 0.842 59.810 59.018 -0.083 0.000 1.757 556 C CB -1.369 26.352 27.740 -0.033 0.000 1.962 556 C HN 0.534 nan 8.230 nan 0.000 0.499 557 N N 0.292 118.989 118.700 -0.005 0.000 2.398 557 N HA 0.033 4.772 4.740 -0.003 0.000 0.188 557 N C 0.478 175.985 175.510 -0.005 0.000 1.122 557 N CA 0.221 53.273 53.050 0.003 0.000 0.866 557 N CB -0.277 38.220 38.487 0.016 0.000 0.970 557 N HN 0.448 nan 8.380 nan 0.000 0.462 558 R N 0.153 120.646 120.500 -0.013 0.000 3.531 558 R HA -0.159 4.179 4.340 -0.003 0.000 0.280 558 R C -0.848 175.447 176.300 -0.009 0.000 1.130 558 R CA 0.491 56.585 56.100 -0.010 0.000 0.757 558 R CB -2.071 28.223 30.300 -0.009 0.000 1.218 558 R HN 0.125 nan 8.270 nan 0.000 0.454 559 D N 0.690 121.085 120.400 -0.008 0.000 2.494 559 D HA 0.069 4.707 4.640 -0.003 0.000 0.217 559 D C 1.000 177.284 176.300 -0.027 0.000 1.153 559 D CA -0.372 53.620 54.000 -0.012 0.000 0.954 559 D CB 0.679 41.477 40.800 -0.004 0.000 1.034 559 D HN 0.143 nan 8.370 nan 0.000 0.518 560 L N 3.983 125.179 121.223 -0.044 0.000 2.042 560 L HA -0.154 4.184 4.340 -0.003 0.000 0.210 560 L C 1.702 178.486 176.870 -0.144 0.000 1.076 560 L CA 1.680 56.462 54.840 -0.097 0.000 0.749 560 L CB -0.445 41.556 42.059 -0.097 0.000 0.893 560 L HN 0.407 nan 8.230 nan 0.000 0.432 561 L N -1.122 120.044 121.223 -0.095 0.000 2.201 561 L HA -0.139 4.199 4.340 -0.003 0.000 0.212 561 L C 2.499 179.324 176.870 -0.075 0.000 1.105 561 L CA 1.513 56.296 54.840 -0.096 0.000 0.775 561 L CB -0.652 41.373 42.059 -0.057 0.000 0.913 561 L HN 0.211 nan 8.230 nan 0.000 0.440 562 S N -1.499 114.175 115.700 -0.043 0.000 2.406 562 S HA -0.090 4.379 4.470 -0.003 0.000 0.228 562 S C 2.005 176.611 174.600 0.011 0.000 1.020 562 S CA 0.910 59.101 58.200 -0.015 0.000 0.965 562 S CB -0.054 63.145 63.200 -0.001 0.000 0.798 562 S HN 0.191 nan 8.310 nan 0.000 0.488 563 V N 1.907 121.826 119.914 0.009 0.000 2.358 563 V HA -0.113 4.005 4.120 -0.003 0.000 0.246 563 V C 2.236 178.420 176.094 0.151 0.000 1.047 563 V CA 1.374 63.737 62.300 0.105 0.000 1.035 563 V CB -0.603 31.291 31.823 0.118 0.000 0.658 563 V HN 0.389 nan 8.190 nan 0.000 0.452 564 L N 0.627 121.783 121.223 -0.112 0.000 2.042 564 L HA -0.203 4.135 4.340 -0.003 0.000 0.210 564 L C 2.434 179.375 176.870 0.118 0.000 1.076 564 L CA 2.432 57.213 54.840 -0.097 0.000 0.749 564 L CB -0.816 41.061 42.059 -0.302 0.000 0.893 564 L HN 0.494 nan 8.230 nan 0.000 0.432 565 E N -0.630 119.583 120.200 0.021 0.000 2.110 565 E HA -0.237 4.112 4.350 -0.003 0.000 0.193 565 E C 2.042 178.677 176.600 0.058 0.000 0.988 565 E CA 1.138 57.539 56.400 0.003 0.000 0.804 565 E CB -0.156 29.530 29.700 -0.024 0.000 0.745 565 E HN 0.628 nan 8.360 nan 0.000 0.458 566 A N 0.800 123.691 122.820 0.119 0.000 1.902 566 A HA -0.175 4.144 4.320 -0.003 0.000 0.217 566 A C 1.999 179.734 177.584 0.251 0.000 1.181 566 A CA 1.340 53.444 52.037 0.112 0.000 0.623 566 A CB -0.940 18.082 19.000 0.036 0.000 0.818 566 A HN 0.543 nan 8.150 nan 0.000 0.443 567 F N 1.201 121.352 119.950 0.336 0.000 2.126 567 F HA -0.079 4.446 4.527 -0.002 0.000 0.299 567 F C 2.292 178.196 175.800 0.174 0.000 1.096 567 F CA 1.404 59.685 58.000 0.468 0.000 1.255 567 F CB -0.369 38.943 39.000 0.519 0.000 0.997 567 F HN 0.211 nan 8.300 nan 0.000 0.479 568 A N -0.235 122.517 122.820 -0.112 0.000 2.119 568 A HA -0.053 4.265 4.320 -0.003 0.000 0.216 568 A C 1.632 179.061 177.584 -0.259 0.000 1.152 568 A CA 1.063 52.760 52.037 -0.566 0.000 0.708 568 A CB -0.717 18.039 19.000 -0.407 0.000 0.805 568 A HN 0.521 nan 8.150 nan 0.000 0.460 569 N N -0.159 118.489 118.700 -0.086 0.000 2.276 569 N HA 0.137 4.876 4.740 -0.003 0.000 0.212 569 N C 0.873 176.386 175.510 0.005 0.000 1.127 569 N CA 0.765 53.796 53.050 -0.030 0.000 0.834 569 N CB 0.369 38.844 38.487 -0.020 0.000 1.014 569 N HN 0.539 nan 8.380 nan 0.000 0.491 570 G N 1.867 110.682 108.800 0.024 0.000 2.221 570 G HA2 -0.326 3.632 3.960 -0.003 0.000 0.265 570 G HA3 -0.326 3.632 3.960 -0.003 0.000 0.265 570 G C 0.153 175.100 174.900 0.077 0.000 1.041 570 G CA 0.349 45.482 45.100 0.056 0.000 0.807 570 G HN 0.478 nan 8.290 nan 0.000 0.502 571 Q N 0.839 120.694 119.800 0.091 0.000 2.263 571 Q HA 0.282 4.620 4.340 -0.003 0.000 0.289 571 Q C 0.162 176.224 176.000 0.104 0.000 1.061 571 Q CA 0.200 56.008 55.803 0.010 0.000 0.927 571 Q CB 0.659 29.298 28.738 -0.164 0.000 1.154 571 Q HN 0.301 nan 8.270 nan 0.000 0.378 572 D N 4.561 124.964 120.400 0.006 0.000 2.374 572 D HA 0.016 4.654 4.640 -0.003 0.000 0.240 572 D C -0.238 176.007 176.300 -0.091 0.000 1.229 572 D CA -0.018 53.981 54.000 -0.001 0.000 0.895 572 D CB 0.094 40.850 40.800 -0.073 0.000 1.046 572 D HN 0.711 nan 8.370 nan 0.000 0.498 573 F N 1.375 121.253 119.950 -0.120 0.000 2.604 573 F HA 0.085 4.611 4.527 -0.003 0.000 0.298 573 F C 2.445 178.114 175.800 -0.219 0.000 1.131 573 F CA 0.247 58.216 58.000 -0.051 0.000 1.457 573 F CB 0.521 39.609 39.000 0.146 0.000 1.095 573 F HN 0.477 nan 8.300 nan 0.000 0.574 574 G N -0.731 107.709 108.800 -0.600 0.000 2.880 574 G HA2 0.041 3.999 3.960 -0.003 0.000 0.209 574 G HA3 0.041 3.999 3.960 -0.003 0.000 0.209 574 G C 0.345 175.105 174.900 -0.232 0.000 1.157 574 G CA -0.188 44.616 45.100 -0.494 0.000 0.779 574 G HN 0.249 nan 8.290 nan 0.000 0.539 575 Q N 1.239 120.917 119.800 -0.204 0.000 2.256 575 Q HA 0.342 4.681 4.340 -0.003 0.000 0.257 575 Q C -2.514 173.424 176.000 -0.102 0.000 0.936 575 Q CA -2.230 53.499 55.803 -0.123 0.000 0.903 575 Q CB 2.122 30.799 28.738 -0.100 0.000 1.263 575 Q HN 0.071 nan 8.270 nan 0.000 0.440 576 P HA 0.080 nan 4.420 nan 0.000 0.274 576 P C -0.859 176.432 177.300 -0.016 0.000 1.231 576 P CA -0.146 62.919 63.100 -0.058 0.000 0.790 576 P CB 0.789 32.459 31.700 -0.051 0.000 0.951 577 L N 3.939 125.187 121.223 0.042 0.000 2.276 577 L HA 0.328 4.666 4.340 -0.003 0.000 0.286 577 L C -1.896 175.036 176.870 0.103 0.000 1.061 577 L CA -2.180 52.716 54.840 0.094 0.000 0.807 577 L CB 0.773 42.963 42.059 0.219 0.000 1.177 577 L HN 0.203 nan 8.230 nan 0.000 0.429 578 P HA 0.125 nan 4.420 nan 0.000 0.276 578 P C -0.141 177.057 177.300 -0.169 0.000 1.264 578 P CA 0.052 63.122 63.100 -0.051 0.000 0.769 578 P CB 1.169 32.832 31.700 -0.060 0.000 0.840 587 E N 2.563 122.924 120.200 0.269 0.000 2.321 587 E HA 0.408 4.756 4.350 -0.003 0.000 0.278 587 E C -1.311 175.292 176.600 0.006 0.000 0.902 587 E CA -0.516 55.976 56.400 0.153 0.000 0.758 587 E CB 1.578 31.401 29.700 0.205 0.000 1.213 587 E HN 0.418 nan 8.360 nan 0.000 0.426 588 L N 3.481 124.591 121.223 -0.188 0.000 2.452 588 L HA 0.149 4.488 4.340 -0.003 0.000 0.267 588 L C 1.502 178.332 176.870 -0.066 0.000 1.188 588 L CA -0.227 54.494 54.840 -0.199 0.000 0.821 588 L CB 0.623 42.402 42.059 -0.467 0.000 1.102 588 L HN 0.537 nan 8.230 nan 0.000 0.470 589 V N 2.303 122.210 119.914 -0.011 0.000 2.255 589 V HA -0.302 3.816 4.120 -0.003 0.000 0.247 589 V C 1.861 178.017 176.094 0.104 0.000 1.051 589 V CA 1.989 64.307 62.300 0.030 0.000 1.018 589 V CB -0.441 31.391 31.823 0.015 0.000 0.641 589 V HN 0.704 nan 8.190 nan 0.000 0.445 590 L N -0.556 120.783 121.223 0.193 0.000 2.093 590 L HA -0.147 4.192 4.340 -0.003 0.000 0.208 590 L C 2.338 179.282 176.870 0.123 0.000 1.085 590 L CA 2.021 56.965 54.840 0.174 0.000 0.755 590 L CB -0.926 41.245 42.059 0.185 0.000 0.904 590 L HN 0.417 nan 8.230 nan 0.000 0.435 591 H N -1.286 117.714 119.070 -0.116 0.000 2.321 591 H HA -0.147 4.408 4.556 -0.002 0.000 0.300 591 H C 1.939 177.225 175.328 -0.071 0.000 1.087 591 H CA 1.885 57.772 56.048 -0.269 0.000 1.319 591 H CB -0.533 28.827 29.762 -0.670 0.000 1.379 591 H HN 0.290 nan 8.280 nan 0.000 0.501 592 L N 0.496 121.729 121.223 0.017 0.000 2.017 592 L HA -0.086 4.253 4.340 -0.003 0.000 0.208 592 L C 2.397 179.190 176.870 -0.129 0.000 1.073 592 L CA 1.846 56.599 54.840 -0.146 0.000 0.745 592 L CB -1.092 40.732 42.059 -0.391 0.000 0.894 592 L HN 0.254 nan 8.230 nan 0.000 0.432 593 A N -1.140 121.641 122.820 -0.065 0.000 1.917 593 A HA -0.201 4.118 4.320 -0.003 0.000 0.219 593 A C 2.292 179.865 177.584 -0.018 0.000 1.182 593 A CA 2.293 54.310 52.037 -0.034 0.000 0.633 593 A CB -1.213 17.804 19.000 0.027 0.000 0.819 593 A HN 0.326 nan 8.150 nan 0.000 0.448 594 V N 0.188 120.115 119.914 0.022 0.000 2.307 594 V HA -0.268 3.851 4.120 -0.003 0.000 0.245 594 V C 2.557 178.663 176.094 0.019 0.000 1.045 594 V CA 2.383 64.713 62.300 0.050 0.000 1.024 594 V CB -0.644 31.237 31.823 0.097 0.000 0.651 594 V HN 0.722 nan 8.190 nan 0.000 0.449 595 K N 0.459 120.848 120.400 -0.019 0.000 2.063 595 K HA -0.178 4.140 4.320 -0.003 0.000 0.208 595 K C 1.798 178.195 176.600 -0.337 0.000 1.048 595 K CA 2.130 58.187 56.287 -0.385 0.000 0.928 595 K CB -0.136 32.045 32.500 -0.531 0.000 0.713 595 K HN 0.520 nan 8.250 nan 0.000 0.442 596 V N -1.730 118.060 119.914 -0.206 0.000 3.649 596 V HA 0.366 4.484 4.120 -0.003 0.000 0.275 596 V C 0.541 176.580 176.094 -0.091 0.000 1.281 596 V CA 0.012 62.217 62.300 -0.157 0.000 1.143 596 V CB -0.497 31.229 31.823 -0.161 0.000 0.892 596 V HN 0.248 nan 8.190 nan 0.000 0.441 597 A N 3.157 125.937 122.820 -0.066 0.000 2.511 597 A HA 0.505 4.823 4.320 -0.003 0.000 0.242 597 A C 0.496 178.063 177.584 -0.028 0.000 1.069 597 A CA 0.426 52.443 52.037 -0.033 0.000 0.763 597 A CB -0.221 18.771 19.000 -0.012 0.000 1.001 597 A HN 0.903 nan 8.150 nan 0.000 0.498 598 N N 0.860 119.548 118.700 -0.020 0.000 2.890 598 N HA 0.308 5.047 4.740 -0.003 0.000 0.317 598 N C 0.354 175.859 175.510 -0.008 0.000 1.355 598 N CA -0.704 52.338 53.050 -0.014 0.000 0.803 598 N CB 0.483 38.962 38.487 -0.014 0.000 1.465 598 N HN 0.435 nan 8.380 nan 0.000 0.591 599 Q N -0.349 119.447 119.800 -0.007 0.000 2.119 599 Q HA 0.186 4.524 4.340 -0.003 0.000 0.201 599 Q C 1.776 177.775 176.000 -0.002 0.000 0.972 599 Q CA 2.138 57.938 55.803 -0.004 0.000 0.847 599 Q CB -0.733 28.002 28.738 -0.005 0.000 0.903 599 Q HN 0.749 nan 8.270 nan 0.000 0.433 600 A N -0.241 122.578 122.820 -0.003 0.000 1.940 600 A HA -0.192 4.126 4.320 -0.003 0.000 0.219 600 A C 2.119 179.704 177.584 0.001 0.000 1.176 600 A CA 1.999 54.035 52.037 -0.001 0.000 0.631 600 A CB -0.772 18.227 19.000 -0.002 0.000 0.814 600 A HN 0.502 nan 8.150 nan 0.000 0.446 601 S N -0.795 114.905 115.700 -0.000 0.000 2.575 601 S HA 0.182 4.651 4.470 -0.003 0.000 0.215 601 S C 1.614 176.222 174.600 0.014 0.000 0.966 601 S CA 0.445 58.647 58.200 0.004 0.000 0.911 601 S CB -0.544 62.654 63.200 -0.005 0.000 0.780 601 S HN 0.439 nan 8.310 nan 0.000 0.514 602 L N 1.277 122.507 121.223 0.012 0.000 2.081 602 L HA -0.036 4.302 4.340 -0.003 0.000 0.212 602 L C -0.671 176.217 176.870 0.031 0.000 1.080 602 L CA 1.341 56.191 54.840 0.018 0.000 0.754 602 L CB -1.860 40.205 42.059 0.010 0.000 0.893 602 L HN 0.285 nan 8.230 nan 0.000 0.433 603 P HA -0.214 nan 4.420 nan 0.000 0.218 603 P C 1.888 179.242 177.300 0.091 0.000 1.148 603 P CA 1.413 64.546 63.100 0.055 0.000 0.822 603 P CB 0.057 31.782 31.700 0.041 0.000 0.784 604 L N -0.931 120.335 121.223 0.071 0.000 2.056 604 L HA -0.118 4.220 4.340 -0.003 0.000 0.207 604 L C 2.117 179.069 176.870 0.136 0.000 1.078 604 L CA 1.425 56.325 54.840 0.100 0.000 0.749 604 L CB -0.659 41.431 42.059 0.051 0.000 0.901 604 L HN -0.199 nan 8.230 nan 0.000 0.433 605 V N 0.257 120.221 119.914 0.082 0.000 2.255 605 V HA -0.336 3.782 4.120 -0.003 0.000 0.247 605 V C 2.285 178.412 176.094 0.056 0.000 1.051 605 V CA 2.188 64.528 62.300 0.066 0.000 1.018 605 V CB -0.752 31.093 31.823 0.037 0.000 0.641 605 V HN 0.560 nan 8.190 nan 0.000 0.445 606 D N -0.473 119.958 120.400 0.051 0.000 2.106 606 D HA -0.249 4.389 4.640 -0.003 0.000 0.191 606 D C 1.944 178.250 176.300 0.010 0.000 0.997 606 D CA 1.620 55.635 54.000 0.025 0.000 0.834 606 D CB -0.282 40.537 40.800 0.032 0.000 0.956 606 D HN 0.371 nan 8.370 nan 0.000 0.448 607 F N 0.785 120.702 119.950 -0.055 0.000 2.091 607 F HA -0.175 4.351 4.527 -0.002 0.000 0.299 607 F C 2.172 177.878 175.800 -0.156 0.000 1.103 607 F CA 1.480 59.421 58.000 -0.097 0.000 1.228 607 F CB -0.281 38.679 39.000 -0.066 0.000 0.984 607 F HN 0.014 nan 8.300 nan 0.000 0.477 608 I N -0.050 120.535 120.570 0.024 0.000 2.226 608 I HA -0.326 3.842 4.170 -0.003 0.000 0.245 608 I C 2.326 178.311 176.117 -0.220 0.000 1.100 608 I CA 1.567 62.810 61.300 -0.094 0.000 1.374 608 I CB -0.535 37.545 38.000 0.135 0.000 1.057 608 I HN 0.153 nan 8.210 nan 0.000 0.413 609 I N 0.101 120.590 120.570 -0.135 0.000 2.226 609 I HA -0.280 3.888 4.170 -0.003 0.000 0.245 609 I C 2.618 178.613 176.117 -0.203 0.000 1.100 609 I CA 1.328 62.551 61.300 -0.127 0.000 1.374 609 I CB -0.417 37.541 38.000 -0.070 0.000 1.057 609 I HN 0.277 nan 8.210 nan 0.000 0.413 610 Q N 0.214 119.856 119.800 -0.263 0.000 2.230 610 Q HA -0.085 4.253 4.340 -0.003 0.000 0.202 610 Q C 1.329 177.086 176.000 -0.404 0.000 0.963 610 Q CA 1.037 56.665 55.803 -0.291 0.000 0.866 610 Q CB 0.012 28.584 28.738 -0.276 0.000 0.931 610 Q HN 0.620 nan 8.270 nan 0.000 0.452 611 N N -0.856 117.471 118.700 -0.621 0.000 2.297 611 N HA 0.058 4.796 4.740 -0.003 0.000 0.208 611 N C 0.595 175.759 175.510 -0.578 0.000 1.176 611 N CA 0.273 52.877 53.050 -0.743 0.000 0.882 611 N CB 0.693 38.255 38.487 -1.543 0.000 1.134 611 N HN 0.010 nan 8.380 nan 0.000 0.489 612 G N -0.152 108.250 108.800 -0.663 0.000 2.491 612 G HA2 0.314 4.272 3.960 -0.003 0.000 0.242 612 G HA3 0.314 4.272 3.960 -0.003 0.000 0.242 612 G C 0.987 175.753 174.900 -0.223 0.000 1.266 612 G CA -0.027 44.627 45.100 -0.744 0.000 0.844 612 G HN 0.144 nan 8.290 nan 0.000 0.571 613 G N -0.599 108.246 108.800 0.075 0.000 2.848 613 G HA2 0.046 4.005 3.960 -0.003 0.000 0.208 613 G HA3 0.046 4.005 3.960 -0.003 0.000 0.208 613 G C 0.661 175.248 174.900 -0.521 0.000 1.152 613 G CA 0.122 45.077 45.100 -0.242 0.000 0.789 613 G HN 0.708 nan 8.290 nan 0.000 0.531 614 H N -0.389 118.682 119.070 0.001 0.000 2.676 614 H HA 0.142 4.696 4.556 -0.003 0.000 0.238 614 H C 1.155 176.513 175.328 0.050 0.000 1.276 614 H CA -0.632 55.445 56.048 0.049 0.000 0.983 614 H CB 0.750 30.576 29.762 0.108 0.000 2.000 614 H HN 0.160 nan 8.280 nan 0.000 0.584 615 L N 1.154 122.403 121.223 0.044 0.000 2.129 615 L HA -0.144 4.195 4.340 -0.003 0.000 0.212 615 L C 1.093 178.008 176.870 0.076 0.000 1.087 615 L CA 1.894 56.761 54.840 0.046 0.000 0.757 615 L CB 0.047 42.100 42.059 -0.009 0.000 0.896 615 L HN 0.185 nan 8.230 nan 0.000 0.434 616 D N -0.008 120.437 120.400 0.075 0.000 2.328 616 D HA 0.202 4.841 4.640 -0.003 0.000 0.221 616 D C 0.923 177.295 176.300 0.119 0.000 1.072 616 D CA 0.608 54.659 54.000 0.084 0.000 0.850 616 D CB -0.172 40.660 40.800 0.053 0.000 0.922 616 D HN 0.380 nan 8.370 nan 0.000 0.516 617 A N 0.836 123.751 122.820 0.158 0.000 2.587 617 A HA -0.050 4.268 4.320 -0.003 0.000 0.233 617 A C 1.290 178.965 177.584 0.152 0.000 1.049 617 A CA 0.515 52.638 52.037 0.143 0.000 0.754 617 A CB 0.624 19.703 19.000 0.132 0.000 0.977 617 A HN 0.042 nan 8.150 nan 0.000 0.509 618 K N 1.380 121.813 120.400 0.055 0.000 2.309 618 K HA 0.500 4.818 4.320 -0.003 0.000 0.210 618 K C 0.551 177.133 176.600 -0.029 0.000 1.114 618 K CA 0.707 57.027 56.287 0.055 0.000 0.912 618 K CB 0.169 32.687 32.500 0.031 0.000 1.198 618 K HN 1.746 nan 8.250 nan 0.000 0.471 619 A N 0.193 122.959 122.820 -0.090 0.000 2.441 619 A HA -0.064 4.254 4.320 -0.003 0.000 0.686 619 A C 0.754 178.328 177.584 -0.017 0.000 0.143 619 A CA 0.273 52.251 52.037 -0.099 0.000 0.029 619 A CB -1.461 17.424 19.000 -0.191 0.000 3.973 619 A HN 0.367 nan 8.150 nan 0.000 0.548 620 A N 0.656 123.477 122.820 0.001 0.000 1.898 620 A HA 0.042 4.360 4.320 -0.003 0.000 0.216 620 A C 1.478 179.075 177.584 0.022 0.000 1.181 620 A CA 2.316 54.361 52.037 0.013 0.000 0.620 620 A CB -0.665 18.347 19.000 0.021 0.000 0.819 620 A HN 1.973 nan 8.150 nan 0.000 0.442 621 D N -1.966 118.460 120.400 0.044 0.000 2.378 621 D HA 0.242 4.881 4.640 -0.003 0.000 0.227 621 D C 1.207 177.511 176.300 0.005 0.000 1.012 621 D CA 1.127 55.150 54.000 0.039 0.000 0.905 621 D CB -0.583 40.258 40.800 0.069 0.000 0.895 621 D HN 0.828 nan 8.370 nan 0.000 0.532 622 G N -0.298 108.497 108.800 -0.009 0.000 2.217 622 G HA2 -0.297 3.662 3.960 -0.003 0.000 0.246 622 G HA3 -0.297 3.662 3.960 -0.003 0.000 0.246 622 G C 0.113 174.913 174.900 -0.166 0.000 0.990 622 G CA -0.081 44.982 45.100 -0.062 0.000 0.627 622 G HN 0.409 nan 8.290 nan 0.000 0.522 623 N N 2.077 120.706 118.700 -0.118 0.000 2.454 623 N HA 0.398 5.137 4.740 -0.003 0.000 0.260 623 N C 0.984 176.522 175.510 0.047 0.000 1.218 623 N CA 1.149 54.092 53.050 -0.179 0.000 0.904 623 N CB 1.067 39.680 38.487 0.211 0.000 1.065 623 N HN 0.730 nan 8.380 nan 0.000 0.462 624 T N -2.023 112.573 114.554 0.071 0.000 2.884 624 T HA 0.534 4.882 4.350 -0.003 0.000 0.277 624 T C 1.382 175.922 174.700 -0.268 0.000 0.976 624 T CA -0.398 61.762 62.100 0.100 0.000 0.956 624 T CB 0.941 69.945 68.868 0.227 0.000 1.113 624 T HN 0.351 nan 8.240 nan 0.000 0.554 625 A N -0.072 122.488 122.820 -0.434 0.000 1.940 625 A HA 0.017 4.335 4.320 -0.003 0.000 0.219 625 A C 2.183 179.719 177.584 -0.080 0.000 1.176 625 A CA 1.407 53.185 52.037 -0.432 0.000 0.631 625 A CB -1.139 17.743 19.000 -0.196 0.000 0.814 625 A HN 0.740 nan 8.150 nan 0.000 0.446 626 L N -0.606 120.612 121.223 -0.008 0.000 2.046 626 L HA -0.185 4.153 4.340 -0.003 0.000 0.208 626 L C 2.423 179.308 176.870 0.025 0.000 1.077 626 L CA 2.040 56.882 54.840 0.003 0.000 0.747 626 L CB -0.639 41.396 42.059 -0.040 0.000 0.896 626 L HN 0.542 nan 8.230 nan 0.000 0.432 627 H N -2.621 116.477 119.070 0.047 0.000 2.389 627 H HA -0.149 4.406 4.556 -0.001 0.000 0.299 627 H C 2.085 177.506 175.328 0.155 0.000 1.081 627 H CA 1.802 57.904 56.048 0.089 0.000 1.345 627 H CB -0.048 29.785 29.762 0.117 0.000 1.393 627 H HN 0.310 nan 8.280 nan 0.000 0.520 628 Y N 1.083 121.438 120.300 0.092 0.000 2.224 628 Y HA -0.134 4.414 4.550 -0.004 0.000 0.289 628 Y C 2.768 178.775 175.900 0.177 0.000 1.146 628 Y CA 0.799 58.991 58.100 0.153 0.000 1.182 628 Y CB -0.562 37.983 38.460 0.141 0.000 0.983 628 Y HN 0.172 nan 8.280 nan 0.000 0.524 629 A N -0.448 122.511 122.820 0.232 0.000 1.930 629 A HA -0.058 4.260 4.320 -0.003 0.000 0.217 629 A C 2.456 180.097 177.584 0.094 0.000 1.175 629 A CA 1.641 53.765 52.037 0.145 0.000 0.627 629 A CB -1.057 17.988 19.000 0.076 0.000 0.815 629 A HN 0.370 nan 8.150 nan 0.000 0.443 630 A N -0.451 122.411 122.820 0.070 0.000 1.897 630 A HA 0.031 4.350 4.320 -0.003 0.000 0.215 630 A C 2.161 179.800 177.584 0.090 0.000 1.181 630 A CA 1.291 53.368 52.037 0.066 0.000 0.620 630 A CB -0.561 18.445 19.000 0.010 0.000 0.821 630 A HN 0.468 nan 8.150 nan 0.000 0.443 631 L N -1.644 119.541 121.223 -0.064 0.000 2.046 631 L HA -0.171 4.167 4.340 -0.003 0.000 0.208 631 L C 1.772 178.411 176.870 -0.385 0.000 1.077 631 L CA 1.698 56.352 54.840 -0.311 0.000 0.747 631 L CB -0.261 41.388 42.059 -0.683 0.000 0.896 631 L HN 0.604 nan 8.230 nan 0.000 0.432 632 Y N -0.933 119.365 120.300 -0.003 0.000 2.468 632 Y HA 0.136 4.684 4.550 -0.002 0.000 0.268 632 Y C 0.773 176.578 175.900 -0.158 0.000 1.177 632 Y CA -0.203 57.860 58.100 -0.061 0.000 1.265 632 Y CB -0.208 38.211 38.460 -0.069 0.000 1.103 632 Y HN 0.281 nan 8.280 nan 0.000 0.522 633 N N 2.108 120.693 118.700 -0.192 0.000 2.641 633 N HA -0.200 4.539 4.740 -0.003 0.000 0.267 633 N C -1.041 174.390 175.510 -0.132 0.000 1.087 633 N CA -0.130 52.683 53.050 -0.395 0.000 0.731 633 N CB -0.235 37.751 38.487 -0.835 0.000 0.886 633 N HN 0.293 nan 8.380 nan 0.000 0.547 634 Q N 0.156 119.936 119.800 -0.032 0.000 2.851 634 Q HA 0.195 4.533 4.340 -0.003 0.000 0.331 634 Q C -1.792 174.208 176.000 0.001 0.000 0.979 634 Q CA -1.331 54.473 55.803 0.002 0.000 0.955 634 Q CB 1.280 30.046 28.738 0.047 0.000 1.298 634 Q HN 0.454 nan 8.270 nan 0.000 0.432 635 P HA -0.169 nan 4.420 nan 0.000 0.216 635 P C 0.517 177.815 177.300 -0.003 0.000 1.150 635 P CA 1.152 64.248 63.100 -0.006 0.000 0.837 635 P CB 0.524 32.219 31.700 -0.009 0.000 0.786 636 D N -0.439 119.959 120.400 -0.004 0.000 2.144 636 D HA -0.100 4.538 4.640 -0.003 0.000 0.200 636 D C 2.161 178.462 176.300 0.001 0.000 0.978 636 D CA 0.897 54.895 54.000 -0.003 0.000 0.833 636 D CB -0.831 39.967 40.800 -0.004 0.000 0.961 636 D HN 0.166 nan 8.370 nan 0.000 0.470 637 C N 0.570 119.874 119.300 0.007 0.000 2.429 637 C HA -0.092 4.366 4.460 -0.003 0.000 0.277 637 C C 2.721 177.716 174.990 0.009 0.000 1.262 637 C CA -0.067 58.959 59.018 0.013 0.000 1.733 637 C CB -0.983 26.773 27.740 0.026 0.000 2.010 637 C HN 0.284 nan 8.230 nan 0.000 0.483 638 L N 1.327 122.555 121.223 0.009 0.000 2.042 638 L HA -0.169 4.169 4.340 -0.003 0.000 0.210 638 L C 2.453 179.319 176.870 -0.005 0.000 1.076 638 L CA 1.844 56.685 54.840 0.002 0.000 0.749 638 L CB -0.627 41.434 42.059 0.002 0.000 0.893 638 L HN 0.317 nan 8.230 nan 0.000 0.432 639 K N -0.987 119.410 120.400 -0.005 0.000 2.063 639 K HA -0.167 4.152 4.320 -0.003 0.000 0.208 639 K C 2.045 178.638 176.600 -0.011 0.000 1.048 639 K CA 1.519 57.800 56.287 -0.009 0.000 0.928 639 K CB -0.312 32.183 32.500 -0.009 0.000 0.713 639 K HN 0.320 nan 8.250 nan 0.000 0.442 640 L N 0.705 121.923 121.223 -0.009 0.000 2.141 640 L HA -0.149 4.190 4.340 -0.003 0.000 0.209 640 L C 2.254 179.114 176.870 -0.017 0.000 1.094 640 L CA 0.811 55.644 54.840 -0.012 0.000 0.763 640 L CB -0.290 41.765 42.059 -0.007 0.000 0.908 640 L HN 0.154 nan 8.230 nan 0.000 0.437 641 L N -1.108 120.107 121.223 -0.013 0.000 2.109 641 L HA -0.198 4.141 4.340 -0.003 0.000 0.207 641 L C 2.389 179.247 176.870 -0.020 0.000 1.086 641 L CA 0.581 55.412 54.840 -0.016 0.000 0.760 641 L CB -0.282 41.770 42.059 -0.010 0.000 0.910 641 L HN 0.216 nan 8.230 nan 0.000 0.437 642 L N 0.188 121.400 121.223 -0.019 0.000 2.072 642 L HA -0.189 4.149 4.340 -0.003 0.000 0.205 642 L C 2.533 179.390 176.870 -0.022 0.000 1.079 642 L CA 1.610 56.438 54.840 -0.020 0.000 0.752 642 L CB -1.060 40.988 42.059 -0.018 0.000 0.906 642 L HN 0.269 nan 8.230 nan 0.000 0.436 643 K N -0.209 120.178 120.400 -0.022 0.000 2.103 643 K HA -0.161 4.158 4.320 -0.003 0.000 0.207 643 K C 1.661 178.241 176.600 -0.033 0.000 1.048 643 K CA 1.627 57.898 56.287 -0.026 0.000 0.930 643 K CB -0.448 32.037 32.500 -0.025 0.000 0.716 643 K HN 0.366 nan 8.250 nan 0.000 0.444 644 G N 0.517 109.294 108.800 -0.037 0.000 2.956 644 G HA2 -0.122 3.837 3.960 -0.003 0.000 0.207 644 G HA3 -0.122 3.837 3.960 -0.003 0.000 0.207 644 G C 0.254 175.129 174.900 -0.042 0.000 1.162 644 G CA 0.047 45.118 45.100 -0.048 0.000 0.796 644 G HN 0.480 nan 8.290 nan 0.000 0.527 645 R N -1.366 119.115 120.500 -0.032 0.000 3.532 645 R HA -0.158 4.180 4.340 -0.003 0.000 0.284 645 R C 0.695 176.981 176.300 -0.023 0.000 1.140 645 R CA 0.152 56.236 56.100 -0.027 0.000 0.768 645 R CB -1.942 28.340 30.300 -0.030 0.000 1.252 645 R HN 0.590 nan 8.270 nan 0.000 0.454 646 A N 0.891 123.700 122.820 -0.020 0.000 2.555 646 A HA 0.222 4.541 4.320 -0.003 0.000 0.233 646 A C 0.804 178.384 177.584 -0.007 0.000 1.060 646 A CA 0.183 52.214 52.037 -0.010 0.000 0.759 646 A CB 0.226 19.220 19.000 -0.010 0.000 0.995 646 A HN 0.368 nan 8.150 nan 0.000 0.506 647 L N 2.197 123.423 121.223 0.006 0.000 2.367 647 L HA 0.303 4.642 4.340 -0.003 0.000 0.275 647 L C -0.133 176.738 176.870 0.003 0.000 1.129 647 L CA -0.438 54.407 54.840 0.009 0.000 0.839 647 L CB 0.701 42.775 42.059 0.024 0.000 1.133 647 L HN 0.423 nan 8.230 nan 0.000 0.453 648 V N 2.124 122.033 119.914 -0.008 0.000 2.612 648 V HA 0.583 4.702 4.120 -0.003 0.000 0.301 648 V C 0.968 177.052 176.094 -0.016 0.000 1.046 648 V CA 0.436 62.721 62.300 -0.026 0.000 0.946 648 V CB 1.258 33.065 31.823 -0.027 0.000 1.003 648 V HN 1.039 nan 8.190 nan 0.000 0.459 649 G N 3.207 111.988 108.800 -0.031 0.000 2.176 649 G HA2 -0.248 3.711 3.960 -0.003 0.000 0.253 649 G HA3 -0.248 3.711 3.960 -0.003 0.000 0.253 649 G C 0.391 175.313 174.900 0.035 0.000 0.979 649 G CA 0.195 45.291 45.100 -0.006 0.000 0.641 649 G HN 0.746 nan 8.290 nan 0.000 0.530 650 T N 1.304 115.900 114.554 0.071 0.000 2.940 650 T HA 0.442 4.790 4.350 -0.003 0.000 0.309 650 T C 0.844 175.686 174.700 0.237 0.000 1.056 650 T CA 0.504 62.691 62.100 0.145 0.000 1.137 650 T CB 1.729 70.713 68.868 0.193 0.000 0.976 650 T HN 1.407 nan 8.240 nan 0.000 0.547 651 V N 1.604 121.619 119.914 0.168 0.000 2.612 651 V HA 0.654 4.772 4.120 -0.003 0.000 0.301 651 V C 0.246 176.368 176.094 0.046 0.000 1.046 651 V CA -1.462 60.941 62.300 0.172 0.000 0.946 651 V CB 1.385 33.262 31.823 0.090 0.000 1.003 651 V HN 0.894 nan 8.190 nan 0.000 0.459 652 N N 2.243 120.920 118.700 -0.039 0.000 2.322 652 N HA 0.171 4.909 4.740 -0.003 0.000 0.270 652 N C 0.671 176.159 175.510 -0.037 0.000 1.286 652 N CA -0.324 52.639 53.050 -0.143 0.000 0.948 652 N CB 0.012 38.380 38.487 -0.198 0.000 1.164 652 N HN 0.651 nan 8.380 nan 0.000 0.551 653 E N -0.972 119.211 120.200 -0.029 0.000 2.267 653 E HA -0.106 4.242 4.350 -0.003 0.000 0.197 653 E C 0.964 177.566 176.600 0.003 0.000 0.998 653 E CA 1.242 57.639 56.400 -0.005 0.000 0.830 653 E CB -0.555 29.145 29.700 0.001 0.000 0.751 653 E HN 0.707 nan 8.360 nan 0.000 0.491 654 A N -0.307 122.516 122.820 0.005 0.000 2.307 654 A HA 0.400 4.719 4.320 -0.003 0.000 0.218 654 A C 1.502 179.096 177.584 0.016 0.000 1.228 654 A CA 0.713 52.757 52.037 0.010 0.000 0.857 654 A CB -0.097 18.909 19.000 0.011 0.000 0.897 654 A HN 0.205 nan 8.150 nan 0.000 0.495 655 G N -0.173 108.640 108.800 0.021 0.000 2.136 655 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.242 655 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.242 655 G C -0.302 174.626 174.900 0.045 0.000 0.989 655 G CA 0.329 45.446 45.100 0.029 0.000 0.682 655 G HN 0.697 nan 8.290 nan 0.000 0.522 656 E N 0.953 121.195 120.200 0.071 0.000 2.183 656 E HA 0.564 4.913 4.350 -0.003 0.000 0.271 656 E C 0.639 177.353 176.600 0.191 0.000 0.919 656 E CA -0.321 56.134 56.400 0.092 0.000 0.781 656 E CB 1.372 31.115 29.700 0.073 0.000 1.140 656 E HN 0.355 nan 8.360 nan 0.000 0.402 657 T N -1.041 113.573 114.554 0.100 0.000 2.788 657 T HA 0.344 4.692 4.350 -0.003 0.000 0.287 657 T C 1.248 175.863 174.700 -0.142 0.000 1.007 657 T CA -0.194 61.916 62.100 0.016 0.000 1.005 657 T CB 1.346 70.189 68.868 -0.042 0.000 1.012 657 T HN 0.516 nan 8.240 nan 0.000 0.530 658 A N 0.520 123.063 122.820 -0.462 0.000 1.908 658 A HA -0.005 4.313 4.320 -0.003 0.000 0.218 658 A C 2.183 179.676 177.584 -0.151 0.000 1.181 658 A CA 1.504 53.324 52.037 -0.360 0.000 0.627 658 A CB -1.098 17.665 19.000 -0.396 0.000 0.818 658 A HN 0.767 nan 8.150 nan 0.000 0.445 659 L N 0.541 121.689 121.223 -0.125 0.000 1.990 659 L HA -0.218 4.120 4.340 -0.003 0.000 0.213 659 L C 1.723 178.548 176.870 -0.075 0.000 1.072 659 L CA 2.618 57.411 54.840 -0.079 0.000 0.755 659 L CB -1.003 41.019 42.059 -0.063 0.000 0.889 659 L HN 0.404 nan 8.230 nan 0.000 0.432 660 D N -0.443 119.919 120.400 -0.065 0.000 2.172 660 D HA -0.251 4.387 4.640 -0.003 0.000 0.196 660 D C 2.311 178.563 176.300 -0.080 0.000 0.999 660 D CA 1.954 55.919 54.000 -0.060 0.000 0.856 660 D CB -0.187 40.596 40.800 -0.028 0.000 0.934 660 D HN 0.464 nan 8.370 nan 0.000 0.453 661 I N 0.761 121.289 120.570 -0.070 0.000 2.353 661 I HA -0.177 3.991 4.170 -0.003 0.000 0.248 661 I C 2.485 178.517 176.117 -0.143 0.000 1.119 661 I CA 0.741 61.989 61.300 -0.086 0.000 1.417 661 I CB -0.157 37.822 38.000 -0.035 0.000 1.078 661 I HN -0.079 nan 8.210 nan 0.000 0.421 662 A N 1.148 123.905 122.820 -0.104 0.000 1.877 662 A HA -0.205 4.114 4.320 -0.003 0.000 0.216 662 A C 2.404 179.872 177.584 -0.193 0.000 1.186 662 A CA 1.482 53.462 52.037 -0.095 0.000 0.620 662 A CB -0.545 18.441 19.000 -0.024 0.000 0.822 662 A HN 0.298 nan 8.150 nan 0.000 0.443 663 R N -0.523 119.868 120.500 -0.182 0.000 2.070 663 R HA -0.136 4.203 4.340 -0.003 0.000 0.233 663 R C 2.167 178.199 176.300 -0.446 0.000 1.137 663 R CA 1.757 57.709 56.100 -0.248 0.000 0.945 663 R CB -0.369 29.834 30.300 -0.163 0.000 0.845 663 R HN 0.336 nan 8.270 nan 0.000 0.430 664 K N 0.668 120.864 120.400 -0.340 0.000 2.211 664 K HA -0.147 4.171 4.320 -0.003 0.000 0.204 664 K C 1.661 178.004 176.600 -0.428 0.000 1.047 664 K CA 1.409 57.493 56.287 -0.338 0.000 0.935 664 K CB 0.081 32.468 32.500 -0.189 0.000 0.728 664 K HN -0.039 nan 8.250 nan 0.000 0.452 665 K N -1.156 118.947 120.400 -0.495 0.000 2.354 665 K HA 0.132 4.450 4.320 -0.003 0.000 0.194 665 K C -0.702 175.622 176.600 -0.461 0.000 1.038 665 K CA 0.077 56.043 56.287 -0.534 0.000 1.052 665 K CB 0.510 32.503 32.500 -0.846 0.000 0.861 665 K HN 0.175 nan 8.250 nan 0.000 0.535 666 H N -0.033 118.858 119.070 -0.298 0.000 2.882 666 H HA -0.171 4.383 4.556 -0.003 0.000 0.314 666 H C -1.110 174.217 175.328 -0.001 0.000 1.270 666 H CA 0.530 56.506 56.048 -0.121 0.000 1.165 666 H CB -2.389 27.337 29.762 -0.060 0.000 1.436 666 H HN 0.502 nan 8.280 nan 0.000 0.431 667 H N 1.103 120.183 119.070 0.017 0.000 2.821 667 H HA 0.061 4.615 4.556 -0.003 0.000 0.262 667 H C 1.477 176.808 175.328 0.005 0.000 1.402 667 H CA -0.698 55.356 56.048 0.011 0.000 1.293 667 H CB 1.437 31.191 29.762 -0.013 0.000 1.533 667 H HN 0.019 nan 8.280 nan 0.000 0.528 668 K N 2.801 123.285 120.400 0.140 0.000 1.987 668 K HA -0.225 4.093 4.320 -0.003 0.000 0.216 668 K C 1.934 178.566 176.600 0.053 0.000 1.051 668 K CA 1.688 58.022 56.287 0.078 0.000 0.942 668 K CB -0.057 32.483 32.500 0.068 0.000 0.722 668 K HN 0.671 nan 8.250 nan 0.000 0.444 669 E N -0.457 119.770 120.200 0.046 0.000 2.110 669 E HA -0.166 4.183 4.350 -0.003 0.000 0.193 669 E C 2.091 178.705 176.600 0.024 0.000 0.988 669 E CA 1.386 57.801 56.400 0.025 0.000 0.804 669 E CB -0.073 29.635 29.700 0.013 0.000 0.745 669 E HN 0.356 nan 8.360 nan 0.000 0.458 670 C N 0.929 120.253 119.300 0.040 0.000 2.436 670 C HA -0.121 4.337 4.460 -0.003 0.000 0.277 670 C C 2.595 177.595 174.990 0.018 0.000 1.241 670 C CA 1.134 60.172 59.018 0.034 0.000 1.721 670 C CB -1.060 26.718 27.740 0.064 0.000 2.043 670 C HN 0.638 nan 8.230 nan 0.000 0.472 671 E N 1.007 121.220 120.200 0.021 0.000 2.048 671 E HA -0.311 4.038 4.350 -0.003 0.000 0.202 671 E C 1.909 178.506 176.600 -0.005 0.000 1.021 671 E CA 1.985 58.383 56.400 -0.003 0.000 0.825 671 E CB -0.230 29.466 29.700 -0.007 0.000 0.756 671 E HN 0.644 nan 8.360 nan 0.000 0.454 672 E N 0.110 120.312 120.200 0.003 0.000 2.130 672 E HA -0.212 4.136 4.350 -0.003 0.000 0.196 672 E C 2.256 178.853 176.600 -0.005 0.000 0.998 672 E CA 1.372 57.772 56.400 -0.000 0.000 0.806 672 E CB -0.104 29.598 29.700 0.004 0.000 0.738 672 E HN 0.351 nan 8.360 nan 0.000 0.459 673 L N 0.133 121.353 121.223 -0.004 0.000 2.056 673 L HA -0.156 4.182 4.340 -0.003 0.000 0.207 673 L C 2.252 179.113 176.870 -0.015 0.000 1.078 673 L CA 0.792 55.627 54.840 -0.008 0.000 0.749 673 L CB -0.153 41.902 42.059 -0.006 0.000 0.901 673 L HN 0.172 nan 8.230 nan 0.000 0.433 674 L N -0.977 120.235 121.223 -0.019 0.000 2.313 674 L HA -0.093 4.246 4.340 -0.003 0.000 0.214 674 L C 2.386 179.240 176.870 -0.028 0.000 1.119 674 L CA 0.633 55.455 54.840 -0.030 0.000 0.809 674 L CB -0.318 41.715 42.059 -0.043 0.000 0.933 674 L HN 0.259 nan 8.230 nan 0.000 0.449 675 E N 0.084 120.271 120.200 -0.022 0.000 2.047 675 E HA -0.248 4.101 4.350 -0.003 0.000 0.191 675 E C 2.142 178.733 176.600 -0.015 0.000 0.987 675 E CA 1.083 57.472 56.400 -0.018 0.000 0.799 675 E CB -0.095 29.596 29.700 -0.014 0.000 0.752 675 E HN 0.535 nan 8.360 nan 0.000 0.449 676 Q N 0.327 120.119 119.800 -0.013 0.000 2.135 676 Q HA -0.164 4.174 4.340 -0.003 0.000 0.204 676 Q C 2.176 178.168 176.000 -0.014 0.000 0.981 676 Q CA 1.425 57.221 55.803 -0.012 0.000 0.856 676 Q CB -0.161 28.571 28.738 -0.010 0.000 0.902 676 Q HN 0.235 nan 8.270 nan 0.000 0.425 677 A N 0.641 123.451 122.820 -0.017 0.000 1.897 677 A HA -0.206 4.112 4.320 -0.003 0.000 0.215 677 A C 1.943 179.516 177.584 -0.018 0.000 1.181 677 A CA 1.188 53.214 52.037 -0.018 0.000 0.620 677 A CB -0.376 18.610 19.000 -0.023 0.000 0.821 677 A HN 0.300 nan 8.150 nan 0.000 0.443 678 Q N -0.769 119.019 119.800 -0.020 0.000 2.119 678 Q HA -0.093 4.246 4.340 -0.003 0.000 0.201 678 Q C 2.396 178.388 176.000 -0.014 0.000 0.972 678 Q CA 1.166 56.958 55.803 -0.019 0.000 0.847 678 Q CB -0.297 28.428 28.738 -0.022 0.000 0.903 678 Q HN 0.693 nan 8.270 nan 0.000 0.433 679 A N 0.654 123.466 122.820 -0.013 0.000 1.841 679 A HA -0.113 4.205 4.320 -0.003 0.000 0.214 679 A C 2.243 179.822 177.584 -0.009 0.000 1.195 679 A CA 1.595 53.626 52.037 -0.010 0.000 0.611 679 A CB -1.474 17.520 19.000 -0.009 0.000 0.835 679 A HN 0.496 nan 8.150 nan 0.000 0.443 680 G N -0.506 108.288 108.800 -0.010 0.000 2.649 680 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.220 680 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.220 680 G C 1.181 176.076 174.900 -0.009 0.000 1.189 680 G CA 1.657 46.751 45.100 -0.010 0.000 0.777 680 G HN 0.534 nan 8.290 nan 0.000 0.602 681 T N 0.000 114.548 114.554 -0.010 0.000 3.816 681 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 681 T CA 0.000 62.095 62.100 -0.009 0.000 1.349 681 T CB 0.000 68.862 68.868 -0.009 0.000 0.612 681 T HN 0.000 nan 8.240 nan 0.000 0.658