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 1eg9_1_B DATA FIRST_RESID 502 DATA SEQUENCE MINIQEDKLV SAHDAEEILR FFNCHDSALQ QEATTLLTQE AHLLDIQAYR DATA SEQUENCE AWLEHCVGSE VQYQVISREL RAASERRYKL NEAMNVYNEN FQQLKVRVEH DATA SEQUENCE QLDPQNWGNS PKLRFTRFIT NVQAAMDVND KELLHIRSNV ILHRARRGNQ DATA SEQUENCE VDVFYAARED KWKRGEGGVR KLVQRFVDYP ERILQTHNLM VFL 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 502 M HA 0.000 nan 4.480 nan 0.000 0.227 502 M C 0.000 176.223 176.300 -0.128 0.000 1.140 502 M CA 0.000 55.212 55.300 -0.147 0.000 0.988 502 M CB 0.000 32.439 32.600 -0.268 0.000 1.302 503 I N 3.381 123.868 120.570 -0.138 0.000 2.396 503 I HA 0.426 4.596 4.170 -0.000 0.000 0.292 503 I C -0.403 175.675 176.117 -0.065 0.000 0.999 503 I CA -0.155 61.086 61.300 -0.098 0.000 1.310 503 I CB 0.721 38.662 38.000 -0.097 0.000 1.404 503 I HN 0.467 nan 8.210 nan 0.000 0.496 504 N N 6.486 125.158 118.700 -0.046 0.000 2.476 504 N HA 0.262 5.002 4.740 -0.000 0.000 0.257 504 N C 0.566 176.062 175.510 -0.023 0.000 0.970 504 N CA -0.534 52.497 53.050 -0.032 0.000 0.938 504 N CB 1.000 39.472 38.487 -0.025 0.000 1.144 504 N HN 0.626 nan 8.380 nan 0.000 0.500 505 I N 0.433 120.992 120.570 -0.019 0.000 3.564 505 I HA 0.083 4.253 4.170 -0.000 0.000 0.294 505 I C 1.369 177.483 176.117 -0.004 0.000 1.289 505 I CA 0.415 61.709 61.300 -0.010 0.000 1.325 505 I CB 0.192 38.190 38.000 -0.004 0.000 1.039 505 I HN 0.343 nan 8.210 nan 0.000 0.474 506 Q N 1.800 121.597 119.800 -0.006 0.000 2.187 506 Q HA -0.094 4.246 4.340 -0.000 0.000 0.199 506 Q C 1.908 177.906 176.000 -0.003 0.000 0.957 506 Q CA 1.661 57.462 55.803 -0.003 0.000 0.857 506 Q CB 0.082 28.818 28.738 -0.004 0.000 0.929 506 Q HN 0.652 nan 8.270 nan 0.000 0.453 507 E N -0.376 119.820 120.200 -0.006 0.000 2.075 507 E HA -0.030 4.320 4.350 -0.000 0.000 0.190 507 E C -0.045 176.552 176.600 -0.005 0.000 0.969 507 E CA 0.486 56.883 56.400 -0.006 0.000 0.815 507 E CB 0.261 29.955 29.700 -0.009 0.000 0.776 507 E HN 0.125 nan 8.360 nan 0.000 0.457 508 D N 1.127 121.523 120.400 -0.007 0.000 2.483 508 D HA 0.033 4.673 4.640 -0.000 0.000 0.220 508 D C 0.543 176.844 176.300 0.001 0.000 1.173 508 D CA 0.056 54.053 54.000 -0.005 0.000 0.964 508 D CB 0.574 41.367 40.800 -0.010 0.000 1.046 508 D HN -0.090 nan 8.370 nan 0.000 0.517 509 K N 1.497 121.899 120.400 0.004 0.000 2.283 509 K HA -0.001 4.319 4.320 -0.000 0.000 0.202 509 K C 1.586 178.193 176.600 0.012 0.000 1.048 509 K CA 0.447 56.738 56.287 0.007 0.000 0.948 509 K CB 0.323 32.827 32.500 0.006 0.000 0.742 509 K HN 0.459 nan 8.250 nan 0.000 0.458 510 L N 0.766 121.996 121.223 0.013 0.000 2.558 510 L HA 0.064 4.404 4.340 -0.000 0.000 0.225 510 L C 0.466 177.351 176.870 0.025 0.000 1.128 510 L CA -0.109 54.742 54.840 0.018 0.000 0.868 510 L CB 0.145 42.214 42.059 0.017 0.000 1.006 510 L HN -0.247 nan 8.230 nan 0.000 0.454 511 V N 0.523 120.450 119.914 0.021 0.000 2.465 511 V HA 0.173 4.293 4.120 -0.000 0.000 0.279 511 V C 0.668 176.783 176.094 0.035 0.000 1.045 511 V CA -0.554 61.763 62.300 0.027 0.000 0.938 511 V CB 1.442 33.272 31.823 0.012 0.000 0.986 511 V HN 0.330 nan 8.190 nan 0.000 0.467 512 S N 4.087 119.820 115.700 0.056 0.000 2.617 512 S HA 0.539 5.009 4.470 -0.000 0.000 0.269 512 S C 1.265 175.903 174.600 0.063 0.000 1.292 512 S CA -0.002 58.240 58.200 0.069 0.000 1.010 512 S CB 1.638 64.901 63.200 0.105 0.000 0.944 512 S HN 1.008 nan 8.310 nan 0.000 0.536 513 A N 1.073 123.929 122.820 0.061 0.000 1.902 513 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 513 A C 2.168 179.782 177.584 0.050 0.000 1.181 513 A CA 1.753 53.815 52.037 0.041 0.000 0.623 513 A CB -1.582 17.441 19.000 0.038 0.000 0.818 513 A HN 1.070 nan 8.150 nan 0.000 0.443 514 H N 0.018 119.094 119.070 0.009 0.000 2.290 514 H HA -0.169 4.387 4.556 -0.000 0.000 0.298 514 H C 1.413 176.760 175.328 0.032 0.000 1.087 514 H CA 2.119 58.174 56.048 0.011 0.000 1.291 514 H CB -0.132 29.640 29.762 0.015 0.000 1.369 514 H HN 0.393 nan 8.280 nan 0.000 0.492 515 D N 0.396 120.834 120.400 0.062 0.000 2.144 515 D HA -0.087 4.553 4.640 -0.000 0.000 0.199 515 D C 2.251 178.532 176.300 -0.033 0.000 0.984 515 D CA 1.211 55.229 54.000 0.030 0.000 0.834 515 D CB -0.498 40.366 40.800 0.107 0.000 0.955 515 D HN 0.492 nan 8.370 nan 0.000 0.465 516 A N 0.836 123.634 122.820 -0.037 0.000 1.930 516 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 516 A C 2.031 179.557 177.584 -0.097 0.000 1.175 516 A CA 1.356 53.355 52.037 -0.064 0.000 0.627 516 A CB -0.456 18.513 19.000 -0.051 0.000 0.815 516 A HN 0.213 nan 8.150 nan 0.000 0.443 517 E N -0.325 119.801 120.200 -0.123 0.000 2.106 517 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 517 E C 1.858 178.354 176.600 -0.173 0.000 0.984 517 E CA 1.081 57.389 56.400 -0.152 0.000 0.806 517 E CB -0.082 29.515 29.700 -0.172 0.000 0.750 517 E HN 0.499 nan 8.360 nan 0.000 0.458 518 E N 0.642 120.736 120.200 -0.176 0.000 2.152 518 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 518 E C 2.127 178.790 176.600 0.105 0.000 0.983 518 E CA 0.503 56.859 56.400 -0.073 0.000 0.818 518 E CB -0.035 29.666 29.700 0.002 0.000 0.758 518 E HN 0.334 nan 8.360 nan 0.000 0.467 519 I N 0.713 121.343 120.570 0.100 0.000 2.252 519 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 519 I C 2.418 178.574 176.117 0.066 0.000 1.102 519 I CA 0.647 62.045 61.300 0.162 0.000 1.385 519 I CB -0.261 37.668 38.000 -0.118 0.000 1.064 519 I HN 0.136 nan 8.210 nan 0.000 0.414 520 L N 1.276 122.451 121.223 -0.080 0.000 2.079 520 L HA -0.236 4.103 4.340 -0.000 0.000 0.210 520 L C 2.651 179.494 176.870 -0.045 0.000 1.081 520 L CA 1.822 56.615 54.840 -0.079 0.000 0.752 520 L CB -0.818 41.177 42.059 -0.106 0.000 0.896 520 L HN 0.126 nan 8.230 nan 0.000 0.433 521 R N -1.551 118.846 120.500 -0.172 0.000 2.105 521 R HA -0.192 4.148 4.340 -0.000 0.000 0.239 521 R C 1.872 177.954 176.300 -0.363 0.000 1.135 521 R CA 1.996 57.864 56.100 -0.387 0.000 0.967 521 R CB -0.270 29.590 30.300 -0.733 0.000 0.861 521 R HN 0.439 nan 8.270 nan 0.000 0.442 522 F N -1.587 118.475 119.950 0.186 0.000 2.714 522 F HA 0.154 4.681 4.527 -0.000 0.000 0.294 522 F C 1.189 177.103 175.800 0.190 0.000 1.120 522 F CA 0.024 58.128 58.000 0.173 0.000 1.398 522 F CB 0.128 39.195 39.000 0.112 0.000 1.120 522 F HN -0.082 nan 8.300 nan 0.000 0.589 523 F N -0.283 119.754 119.950 0.145 0.000 2.743 523 F HA 0.066 4.593 4.527 -0.000 0.000 0.297 523 F C 1.883 177.723 175.800 0.066 0.000 1.131 523 F CA -0.015 58.041 58.000 0.093 0.000 1.426 523 F CB -0.831 38.204 39.000 0.057 0.000 1.116 523 F HN -0.101 nan 8.300 nan 0.000 0.583 524 N N -0.110 118.725 118.700 0.225 0.000 2.236 524 N HA -0.079 4.661 4.740 -0.000 0.000 0.195 524 N C 0.487 176.070 175.510 0.122 0.000 1.048 524 N CA 0.742 53.872 53.050 0.132 0.000 0.927 524 N CB -0.693 37.838 38.487 0.073 0.000 1.112 524 N HN 0.126 nan 8.380 nan 0.000 0.482 525 C N 3.517 122.877 119.300 0.099 0.000 2.383 525 C HA 0.183 4.643 4.460 -0.000 0.000 0.350 525 C C 0.048 175.119 174.990 0.136 0.000 1.173 525 C CA -0.663 58.410 59.018 0.092 0.000 1.645 525 C CB -2.240 25.529 27.740 0.049 0.000 2.221 525 C HN 0.300 nan 8.230 nan 0.000 0.528 526 H N 4.673 123.770 119.070 0.045 0.000 2.552 526 H HA 0.272 4.828 4.556 -0.000 0.000 0.311 526 H C -0.826 174.520 175.328 0.030 0.000 1.071 526 H CA 0.158 56.231 56.048 0.041 0.000 1.307 526 H CB 1.011 30.784 29.762 0.019 0.000 1.416 526 H HN 0.733 nan 8.280 nan 0.000 0.464 527 D N 3.359 123.502 120.400 -0.428 0.000 2.453 527 D HA 0.097 4.737 4.640 -0.000 0.000 0.238 527 D C 0.542 176.542 176.300 -0.501 0.000 1.088 527 D CA -0.389 53.415 54.000 -0.327 0.000 0.854 527 D CB 1.387 42.098 40.800 -0.148 0.000 1.076 527 D HN 0.506 nan 8.370 nan 0.000 0.533 528 S N 2.161 117.609 115.700 -0.420 0.000 2.383 528 S HA -0.191 4.279 4.470 -0.000 0.000 0.229 528 S C 1.958 176.481 174.600 -0.129 0.000 1.030 528 S CA 1.296 59.356 58.200 -0.233 0.000 1.002 528 S CB 0.041 63.215 63.200 -0.042 0.000 0.829 528 S HN 0.670 nan 8.310 nan 0.000 0.467 529 A N 1.152 123.910 122.820 -0.104 0.000 1.933 529 A HA -0.011 4.309 4.320 -0.000 0.000 0.218 529 A C 2.066 179.609 177.584 -0.069 0.000 1.175 529 A CA 1.100 53.097 52.037 -0.067 0.000 0.628 529 A CB -0.590 18.379 19.000 -0.051 0.000 0.814 529 A HN 0.384 nan 8.150 nan 0.000 0.444 530 L N -0.415 120.756 121.223 -0.087 0.000 2.056 530 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 530 L C 2.573 179.406 176.870 -0.062 0.000 1.078 530 L CA 2.022 56.823 54.840 -0.065 0.000 0.749 530 L CB -0.776 41.250 42.059 -0.055 0.000 0.901 530 L HN 0.497 nan 8.230 nan 0.000 0.433 531 Q N -0.802 118.952 119.800 -0.077 0.000 2.084 531 Q HA -0.253 4.087 4.340 -0.000 0.000 0.202 531 Q C 2.159 178.137 176.000 -0.036 0.000 0.978 531 Q CA 1.689 57.471 55.803 -0.035 0.000 0.844 531 Q CB 0.090 28.834 28.738 0.009 0.000 0.898 531 Q HN 0.479 nan 8.270 nan 0.000 0.426 532 Q N 0.595 120.373 119.800 -0.038 0.000 2.084 532 Q HA -0.148 4.191 4.340 -0.000 0.000 0.202 532 Q C 1.773 177.745 176.000 -0.048 0.000 0.978 532 Q CA 1.804 57.587 55.803 -0.033 0.000 0.844 532 Q CB -0.213 28.509 28.738 -0.027 0.000 0.898 532 Q HN 0.494 nan 8.270 nan 0.000 0.426 533 E N -0.416 119.749 120.200 -0.058 0.000 2.051 533 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 533 E C 1.744 178.273 176.600 -0.119 0.000 0.991 533 E CA 1.100 57.454 56.400 -0.075 0.000 0.799 533 E CB -0.143 29.514 29.700 -0.071 0.000 0.748 533 E HN 0.346 nan 8.360 nan 0.000 0.449 534 A N 0.182 122.928 122.820 -0.124 0.000 1.933 534 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 534 A C 2.371 179.862 177.584 -0.156 0.000 1.175 534 A CA 1.958 53.883 52.037 -0.186 0.000 0.628 534 A CB -0.897 18.028 19.000 -0.125 0.000 0.814 534 A HN 0.358 nan 8.150 nan 0.000 0.444 535 T N -0.262 114.238 114.554 -0.089 0.000 2.746 535 T HA -0.117 4.232 4.350 -0.000 0.000 0.267 535 T C 2.027 176.694 174.700 -0.055 0.000 1.039 535 T CA 1.932 63.998 62.100 -0.056 0.000 1.142 535 T CB -0.548 68.302 68.868 -0.029 0.000 0.866 535 T HN 0.549 nan 8.240 nan 0.000 0.444 536 T N 2.445 116.964 114.554 -0.059 0.000 2.708 536 T HA -0.054 4.295 4.350 -0.000 0.000 0.266 536 T C 1.885 176.551 174.700 -0.056 0.000 1.037 536 T CA 0.836 62.911 62.100 -0.041 0.000 1.146 536 T CB -0.505 68.342 68.868 -0.035 0.000 0.865 536 T HN 0.074 nan 8.240 nan 0.000 0.435 537 L N 0.977 122.119 121.223 -0.136 0.000 2.012 537 L HA -0.012 4.328 4.340 -0.000 0.000 0.210 537 L C 2.177 178.953 176.870 -0.157 0.000 1.073 537 L CA 1.681 56.389 54.840 -0.221 0.000 0.748 537 L CB -0.786 40.969 42.059 -0.507 0.000 0.891 537 L HN 0.276 nan 8.230 nan 0.000 0.431 538 L N -1.764 119.367 121.223 -0.154 0.000 2.156 538 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 538 L C 2.261 179.165 176.870 0.057 0.000 1.095 538 L CA 1.327 56.163 54.840 -0.007 0.000 0.770 538 L CB -0.883 41.182 42.059 0.010 0.000 0.914 538 L HN 0.249 nan 8.230 nan 0.000 0.439 539 T N -0.892 113.679 114.554 0.028 0.000 2.821 539 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 539 T C 1.916 176.671 174.700 0.092 0.000 1.046 539 T CA 1.206 63.333 62.100 0.045 0.000 1.139 539 T CB -0.083 68.799 68.868 0.023 0.000 0.871 539 T HN 0.367 nan 8.240 nan 0.000 0.454 540 Q N 0.361 120.221 119.800 0.099 0.000 2.119 540 Q HA -0.086 4.254 4.340 -0.000 0.000 0.201 540 Q C 2.437 178.547 176.000 0.184 0.000 0.972 540 Q CA 1.048 56.934 55.803 0.138 0.000 0.847 540 Q CB -0.075 28.732 28.738 0.115 0.000 0.903 540 Q HN 0.586 nan 8.270 nan 0.000 0.433 541 E N 0.470 120.803 120.200 0.222 0.000 2.051 541 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 541 E C 1.796 178.530 176.600 0.224 0.000 0.991 541 E CA 1.026 57.627 56.400 0.336 0.000 0.799 541 E CB -0.035 29.944 29.700 0.465 0.000 0.748 541 E HN 0.318 nan 8.360 nan 0.000 0.449 542 A N 0.057 122.973 122.820 0.161 0.000 2.067 542 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 542 A C 1.900 179.528 177.584 0.074 0.000 1.158 542 A CA 1.501 53.585 52.037 0.077 0.000 0.661 542 A CB -0.743 18.287 19.000 0.049 0.000 0.801 542 A HN 0.519 nan 8.150 nan 0.000 0.452 543 H N -0.688 118.374 119.070 -0.013 0.000 2.372 543 H HA 0.061 4.617 4.556 -0.000 0.000 0.301 543 H C 1.907 177.203 175.328 -0.053 0.000 1.065 543 H CA 1.034 57.059 56.048 -0.038 0.000 1.364 543 H CB -0.023 29.725 29.762 -0.022 0.000 1.406 543 H HN 0.400 nan 8.280 nan 0.000 0.521 544 L N 0.480 121.735 121.223 0.053 0.000 2.012 544 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 544 L C 2.572 179.361 176.870 -0.136 0.000 1.073 544 L CA 1.057 55.870 54.840 -0.044 0.000 0.748 544 L CB -0.368 41.732 42.059 0.069 0.000 0.891 544 L HN 0.351 nan 8.230 nan 0.000 0.431 545 L N -0.647 120.478 121.223 -0.164 0.000 2.046 545 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 545 L C 2.212 178.875 176.870 -0.345 0.000 1.077 545 L CA 1.133 55.752 54.840 -0.369 0.000 0.747 545 L CB -0.685 41.144 42.059 -0.383 0.000 0.896 545 L HN 0.273 nan 8.230 nan 0.000 0.432 546 D N 0.368 120.678 120.400 -0.151 0.000 2.178 546 D HA -0.146 4.494 4.640 -0.000 0.000 0.201 546 D C 1.905 178.185 176.300 -0.034 0.000 0.980 546 D CA 1.290 55.257 54.000 -0.056 0.000 0.842 546 D CB -0.052 40.748 40.800 0.000 0.000 0.948 546 D HN 0.543 nan 8.370 nan 0.000 0.472 547 I N -2.233 118.298 120.570 -0.064 0.000 3.812 547 I HA 0.131 4.301 4.170 -0.000 0.000 0.320 547 I C -0.217 175.787 176.117 -0.188 0.000 1.276 547 I CA -0.019 61.244 61.300 -0.061 0.000 1.164 547 I CB -0.213 37.778 38.000 -0.016 0.000 1.009 547 I HN -0.194 nan 8.210 nan 0.000 0.431 548 Q N 0.745 120.299 119.800 -0.410 0.000 2.494 548 Q HA -0.198 4.142 4.340 -0.000 0.000 0.272 548 Q C 0.555 176.140 176.000 -0.690 0.000 1.145 548 Q CA 0.505 55.816 55.803 -0.821 0.000 0.943 548 Q CB -1.599 26.890 28.738 -0.414 0.000 1.338 548 Q HN 0.794 nan 8.270 nan 0.000 0.492 549 A N -0.071 122.481 122.820 -0.446 0.000 3.077 549 A HA 0.276 4.596 4.320 -0.000 0.000 0.255 549 A C 0.467 177.993 177.584 -0.098 0.000 1.728 549 A CA -0.242 51.667 52.037 -0.213 0.000 1.383 549 A CB -0.553 18.370 19.000 -0.128 0.000 1.097 549 A HN 0.481 nan 8.150 nan 0.000 0.634 550 Y N 0.014 120.338 120.300 0.041 0.000 2.224 550 Y HA -0.227 4.323 4.550 -0.000 0.000 0.289 550 Y C 2.602 178.604 175.900 0.170 0.000 1.146 550 Y CA 1.586 59.753 58.100 0.112 0.000 1.182 550 Y CB -0.088 38.425 38.460 0.088 0.000 0.983 550 Y HN 0.470 nan 8.280 nan 0.000 0.524 551 R N -0.036 120.603 120.500 0.232 0.000 2.075 551 R HA -0.128 4.212 4.340 -0.000 0.000 0.232 551 R C 2.583 178.964 176.300 0.136 0.000 1.126 551 R CA 1.049 57.241 56.100 0.153 0.000 0.963 551 R CB -0.587 29.773 30.300 0.100 0.000 0.858 551 R HN 0.317 nan 8.270 nan 0.000 0.435 552 A N 0.560 123.449 122.820 0.116 0.000 1.933 552 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 552 A C 1.870 179.560 177.584 0.177 0.000 1.175 552 A CA 1.252 53.349 52.037 0.100 0.000 0.628 552 A CB -0.824 18.193 19.000 0.028 0.000 0.814 552 A HN 0.604 nan 8.150 nan 0.000 0.444 553 W N 0.268 121.573 121.300 0.008 0.000 2.335 553 W HA -0.183 4.477 4.660 -0.000 0.000 0.311 553 W C 1.633 178.154 176.519 0.004 0.000 1.213 553 W CA 1.801 59.154 57.345 0.012 0.000 1.274 553 W CB -0.490 28.951 29.460 -0.033 0.000 1.148 553 W HN 0.251 nan 8.180 nan 0.000 0.498 554 L N 1.124 122.313 121.223 -0.057 0.000 2.042 554 L HA -0.194 4.145 4.340 -0.000 0.000 0.210 554 L C 2.328 179.164 176.870 -0.056 0.000 1.076 554 L CA 2.214 56.882 54.840 -0.286 0.000 0.749 554 L CB -1.333 40.634 42.059 -0.154 0.000 0.893 554 L HN 0.135 nan 8.230 nan 0.000 0.432 555 E N -2.200 118.028 120.200 0.047 0.000 2.107 555 E HA -0.201 4.148 4.350 -0.000 0.000 0.191 555 E C 1.954 178.595 176.600 0.069 0.000 0.982 555 E CA 0.924 57.371 56.400 0.079 0.000 0.809 555 E CB -0.067 29.687 29.700 0.091 0.000 0.756 555 E HN 0.556 nan 8.360 nan 0.000 0.459 556 H N -1.351 117.702 119.070 -0.029 0.000 2.553 556 H HA 0.097 4.652 4.556 -0.000 0.000 0.276 556 H C 1.263 176.582 175.328 -0.014 0.000 0.979 556 H CA 0.782 56.825 56.048 -0.009 0.000 1.268 556 H CB 0.557 30.332 29.762 0.021 0.000 1.450 556 H HN 0.201 nan 8.280 nan 0.000 0.527 557 C N 0.827 120.063 119.300 -0.107 0.000 3.188 557 C HA 0.341 4.801 4.460 -0.000 0.000 0.315 557 C C 0.432 175.193 174.990 -0.382 0.000 1.285 557 C CA -0.381 58.551 59.018 -0.143 0.000 1.729 557 C CB 0.581 28.280 27.740 -0.067 0.000 2.257 557 C HN 0.054 nan 8.230 nan 0.000 0.645 558 V N 1.707 121.351 119.914 -0.450 0.000 2.409 558 V HA 0.663 4.783 4.120 -0.000 0.000 0.291 558 V C 0.660 176.654 176.094 -0.166 0.000 1.020 558 V CA -0.153 61.877 62.300 -0.450 0.000 0.848 558 V CB 1.086 32.496 31.823 -0.689 0.000 0.990 558 V HN 0.425 nan 8.190 nan 0.000 0.430 559 G N 2.303 110.989 108.800 -0.190 0.000 2.503 559 G HA2 0.340 4.300 3.960 -0.000 0.000 0.257 559 G HA3 0.340 4.300 3.960 -0.000 0.000 0.257 559 G C 1.133 175.948 174.900 -0.142 0.000 1.214 559 G CA 0.325 45.330 45.100 -0.158 0.000 0.839 559 G HN 0.954 nan 8.290 nan 0.000 0.559 560 S N -0.047 115.473 115.700 -0.300 0.000 2.419 560 S HA -0.141 4.329 4.470 -0.000 0.000 0.233 560 S C 1.508 176.021 174.600 -0.145 0.000 1.016 560 S CA 1.589 59.546 58.200 -0.405 0.000 0.974 560 S CB -0.072 62.881 63.200 -0.412 0.000 0.786 560 S HN 0.737 nan 8.310 nan 0.000 0.492 561 E N 1.487 121.631 120.200 -0.093 0.000 2.419 561 E HA 0.232 4.582 4.350 -0.000 0.000 0.190 561 E C 0.357 176.946 176.600 -0.019 0.000 1.040 561 E CA -0.394 55.978 56.400 -0.046 0.000 0.900 561 E CB -0.428 29.239 29.700 -0.054 0.000 1.054 561 E HN 0.377 nan 8.360 nan 0.000 0.462 562 V N 1.547 121.460 119.914 -0.002 0.000 2.872 562 V HA -0.062 4.058 4.120 -0.000 0.000 0.307 562 V C -0.129 175.988 176.094 0.037 0.000 1.072 562 V CA 0.419 62.714 62.300 -0.008 0.000 1.148 562 V CB 1.037 32.845 31.823 -0.025 0.000 0.954 562 V HN 0.457 nan 8.190 nan 0.000 0.490 563 Q N 5.504 125.328 119.800 0.041 0.000 2.327 563 Q HA 0.323 4.663 4.340 -0.000 0.000 0.270 563 Q C -1.822 174.253 176.000 0.125 0.000 1.022 563 Q CA -0.695 55.160 55.803 0.086 0.000 0.773 563 Q CB 1.398 30.178 28.738 0.070 0.000 1.251 563 Q HN 0.851 nan 8.270 nan 0.000 0.457 564 Y N 3.798 124.119 120.300 0.035 0.000 2.478 564 Y HA 0.309 4.859 4.550 -0.000 0.000 0.329 564 Y C -1.176 174.785 175.900 0.101 0.000 0.967 564 Y CA -0.334 57.786 58.100 0.034 0.000 1.255 564 Y CB 1.263 39.719 38.460 -0.006 0.000 1.103 564 Y HN 0.648 nan 8.280 nan 0.000 0.497 565 Q N 5.286 125.006 119.800 -0.133 0.000 2.337 565 Q HA 0.693 5.033 4.340 -0.000 0.000 0.270 565 Q C -2.161 173.789 176.000 -0.083 0.000 1.043 565 Q CA -0.847 54.983 55.803 0.046 0.000 0.794 565 Q CB 1.961 30.815 28.738 0.194 0.000 1.281 565 Q HN 0.565 nan 8.270 nan 0.000 0.446 566 V N 6.194 126.134 119.914 0.043 0.000 2.443 566 V HA 0.456 4.576 4.120 -0.000 0.000 0.293 566 V C -0.109 176.014 176.094 0.048 0.000 1.021 566 V CA -0.611 61.688 62.300 -0.002 0.000 0.848 566 V CB 1.353 33.279 31.823 0.173 0.000 0.998 566 V HN 0.769 nan 8.190 nan 0.000 0.424 567 I N 1.457 122.009 120.570 -0.029 0.000 2.822 567 I HA 0.856 5.026 4.170 -0.000 0.000 0.312 567 I C -0.111 176.055 176.117 0.081 0.000 1.011 567 I CA -0.401 60.932 61.300 0.056 0.000 1.105 567 I CB 2.289 40.355 38.000 0.109 0.000 1.291 567 I HN 0.516 nan 8.210 nan 0.000 0.474 568 S N 2.983 118.737 115.700 0.089 0.000 2.707 568 S HA 0.422 4.892 4.470 -0.000 0.000 0.312 568 S C -0.563 174.091 174.600 0.090 0.000 1.116 568 S CA -0.767 57.495 58.200 0.103 0.000 1.078 568 S CB 0.666 63.920 63.200 0.091 0.000 0.997 568 S HN 0.741 nan 8.310 nan 0.000 0.477 569 R N 3.193 123.749 120.500 0.092 0.000 2.308 569 R HA 0.243 4.583 4.340 -0.000 0.000 0.305 569 R C 0.134 176.479 176.300 0.075 0.000 1.053 569 R CA -0.365 55.786 56.100 0.085 0.000 0.957 569 R CB 0.628 30.979 30.300 0.085 0.000 1.022 569 R HN 0.744 nan 8.270 nan 0.000 0.461 570 E N 3.216 123.461 120.200 0.075 0.000 2.413 570 E HA -0.021 4.329 4.350 -0.000 0.000 0.263 570 E C -0.669 175.966 176.600 0.059 0.000 1.015 570 E CA -0.536 55.905 56.400 0.068 0.000 0.916 570 E CB 0.596 30.346 29.700 0.085 0.000 0.947 570 E HN 0.281 nan 8.360 nan 0.000 0.440 571 L N 5.457 126.705 121.223 0.042 0.000 2.369 571 L HA 0.200 4.539 4.340 -0.000 0.000 0.279 571 L C 0.220 177.102 176.870 0.019 0.000 1.108 571 L CA 0.714 55.572 54.840 0.030 0.000 0.852 571 L CB 0.045 42.115 42.059 0.019 0.000 1.169 571 L HN 0.513 nan 8.230 nan 0.000 0.452 572 R N 2.319 122.835 120.500 0.026 0.000 2.854 572 R HA 0.748 5.088 4.340 -0.000 0.000 0.271 572 R C -0.524 175.785 176.300 0.014 0.000 0.994 572 R CA -1.041 55.070 56.100 0.019 0.000 0.945 572 R CB 1.479 31.812 30.300 0.055 0.000 1.194 572 R HN 0.576 nan 8.270 nan 0.000 0.476 573 A N 0.751 123.573 122.820 0.003 0.000 2.498 573 A HA 0.355 4.675 4.320 -0.000 0.000 0.239 573 A C 1.249 178.843 177.584 0.017 0.000 1.068 573 A CA 0.561 52.600 52.037 0.004 0.000 0.766 573 A CB 0.263 19.261 19.000 -0.003 0.000 1.003 573 A HN 0.872 nan 8.150 nan 0.000 0.497 574 A N 1.597 124.426 122.820 0.015 0.000 2.019 574 A HA -0.030 4.290 4.320 -0.000 0.000 0.219 574 A C 2.087 179.682 177.584 0.020 0.000 1.164 574 A CA 2.052 54.100 52.037 0.019 0.000 0.644 574 A CB -0.652 18.357 19.000 0.015 0.000 0.805 574 A HN 1.694 nan 8.150 nan 0.000 0.449 575 S N -0.629 115.081 115.700 0.016 0.000 2.634 575 S HA 0.192 4.662 4.470 -0.000 0.000 0.221 575 S C 0.329 174.943 174.600 0.023 0.000 0.952 575 S CA 0.102 58.312 58.200 0.018 0.000 0.930 575 S CB -0.202 63.005 63.200 0.012 0.000 0.780 575 S HN 0.441 nan 8.310 nan 0.000 0.498 576 E N 2.563 122.781 120.200 0.030 0.000 2.384 576 E HA 0.224 4.574 4.350 -0.000 0.000 0.266 576 E C 1.083 177.713 176.600 0.051 0.000 1.012 576 E CA 0.028 56.455 56.400 0.045 0.000 0.901 576 E CB 0.492 30.227 29.700 0.058 0.000 0.967 576 E HN 0.385 nan 8.360 nan 0.000 0.435 577 R N 3.896 124.429 120.500 0.056 0.000 2.495 577 R HA 0.215 4.555 4.340 -0.000 0.000 0.299 577 R C 0.566 176.898 176.300 0.054 0.000 0.902 577 R CA 0.202 56.331 56.100 0.048 0.000 1.103 577 R CB -0.260 30.060 30.300 0.034 0.000 1.750 577 R HN 0.500 nan 8.270 nan 0.000 0.480 578 R N -0.655 119.891 120.500 0.076 0.000 2.121 578 R HA 0.251 4.591 4.340 -0.000 0.000 0.206 578 R C -0.235 176.132 176.300 0.112 0.000 1.094 578 R CA 0.173 56.321 56.100 0.079 0.000 1.055 578 R CB 0.098 30.444 30.300 0.076 0.000 0.964 578 R HN -0.017 nan 8.270 nan 0.000 0.473 579 Y N 2.475 122.781 120.300 0.009 0.000 2.605 579 Y HA -0.007 4.543 4.550 -0.000 0.000 0.336 579 Y C 0.145 176.052 175.900 0.011 0.000 1.111 579 Y CA 0.640 58.746 58.100 0.010 0.000 1.422 579 Y CB 0.414 38.880 38.460 0.010 0.000 1.193 579 Y HN -0.194 nan 8.280 nan 0.000 0.526 580 K N 5.499 125.744 120.400 -0.258 0.000 2.758 580 K HA 0.199 4.519 4.320 -0.000 0.000 0.208 580 K C -1.064 175.389 176.600 -0.245 0.000 1.091 580 K CA -0.310 55.871 56.287 -0.178 0.000 1.059 580 K CB 0.282 32.726 32.500 -0.092 0.000 0.801 580 K HN 0.421 nan 8.250 nan 0.000 0.470 581 L N 1.000 121.954 121.223 -0.449 0.000 2.468 581 L HA 0.175 4.515 4.340 -0.000 0.000 0.254 581 L C 0.160 176.954 176.870 -0.128 0.000 1.171 581 L CA -0.190 54.464 54.840 -0.310 0.000 0.809 581 L CB 0.292 42.087 42.059 -0.440 0.000 1.155 581 L HN 0.195 nan 8.230 nan 0.000 0.473 582 N N 0.832 119.495 118.700 -0.062 0.000 2.132 582 N HA -0.112 4.628 4.740 -0.000 0.000 0.280 582 N C 0.495 176.023 175.510 0.030 0.000 1.318 582 N CA 0.366 53.412 53.050 -0.007 0.000 0.822 582 N CB 0.278 38.770 38.487 0.007 0.000 1.058 582 N HN 0.545 nan 8.380 nan 0.000 0.489 583 E N 1.251 121.475 120.200 0.039 0.000 2.216 583 E HA 0.035 4.384 4.350 -0.000 0.000 0.192 583 E C -0.079 176.566 176.600 0.074 0.000 0.988 583 E CA 0.452 56.891 56.400 0.066 0.000 0.834 583 E CB 0.316 30.051 29.700 0.058 0.000 0.772 583 E HN 0.641 nan 8.360 nan 0.000 0.479 584 A N 0.654 123.514 122.820 0.067 0.000 2.488 584 A HA 0.515 4.834 4.320 -0.000 0.000 0.298 584 A C -0.565 177.058 177.584 0.066 0.000 1.044 584 A CA -0.979 51.103 52.037 0.075 0.000 0.693 584 A CB 0.816 19.871 19.000 0.093 0.000 1.272 584 A HN 0.085 nan 8.150 nan 0.000 0.402 585 M N 0.939 120.575 119.600 0.059 0.000 2.159 585 M HA 0.507 4.987 4.480 -0.000 0.000 0.293 585 M C -0.335 175.999 176.300 0.057 0.000 1.186 585 M CA -0.086 55.244 55.300 0.049 0.000 1.073 585 M CB 0.067 32.687 32.600 0.034 0.000 1.419 585 M HN 0.397 nan 8.290 nan 0.000 0.490 586 N N 0.427 119.156 118.700 0.049 0.000 2.485 586 N HA 0.263 5.002 4.740 -0.000 0.000 0.243 586 N C 0.496 176.019 175.510 0.022 0.000 0.987 586 N CA -0.243 52.844 53.050 0.061 0.000 0.940 586 N CB 1.505 40.038 38.487 0.076 0.000 1.122 586 N HN 0.600 nan 8.380 nan 0.000 0.509 587 V N 2.161 122.085 119.914 0.017 0.000 2.358 587 V HA -0.099 4.021 4.120 -0.000 0.000 0.246 587 V C 0.016 175.984 176.094 -0.210 0.000 1.047 587 V CA 1.495 63.744 62.300 -0.085 0.000 1.035 587 V CB -0.447 31.348 31.823 -0.047 0.000 0.658 587 V HN 0.539 nan 8.190 nan 0.000 0.452 588 Y N -0.732 119.601 120.300 0.055 0.000 2.477 588 Y HA 0.594 5.144 4.550 -0.000 0.000 0.347 588 Y C 0.049 176.019 175.900 0.116 0.000 0.981 588 Y CA -0.936 57.236 58.100 0.119 0.000 1.033 588 Y CB 1.668 40.278 38.460 0.250 0.000 1.245 588 Y HN 0.003 nan 8.280 nan 0.000 0.455 589 N N 1.906 120.779 118.700 0.289 0.000 2.732 589 N HA 0.089 4.829 4.740 -0.000 0.000 0.230 589 N C -1.929 173.699 175.510 0.196 0.000 1.487 589 N CA -0.284 52.892 53.050 0.210 0.000 0.765 589 N CB 0.392 38.963 38.487 0.140 0.000 1.384 589 N HN 0.506 nan 8.380 nan 0.000 0.530 590 E N 0.451 120.808 120.200 0.261 0.000 2.191 590 E HA 0.280 4.630 4.350 -0.000 0.000 0.278 590 E C 0.160 176.845 176.600 0.142 0.000 0.972 590 E CA -0.569 55.952 56.400 0.202 0.000 0.804 590 E CB 1.262 31.102 29.700 0.234 0.000 1.110 590 E HN 0.647 nan 8.360 nan 0.000 0.394 591 N N 0.772 119.530 118.700 0.097 0.000 2.476 591 N HA 0.073 4.813 4.740 -0.000 0.000 0.287 591 N C 0.579 176.131 175.510 0.070 0.000 1.262 591 N CA -0.609 52.494 53.050 0.088 0.000 0.980 591 N CB 0.251 38.788 38.487 0.082 0.000 1.163 591 N HN 0.386 nan 8.380 nan 0.000 0.592 592 F N -0.499 119.425 119.950 -0.044 0.000 2.134 592 F HA -0.153 4.374 4.527 -0.000 0.000 0.299 592 F C 2.406 178.176 175.800 -0.050 0.000 1.097 592 F CA 1.605 59.556 58.000 -0.080 0.000 1.264 592 F CB -0.064 38.878 39.000 -0.097 0.000 1.001 592 F HN 0.422 nan 8.300 nan 0.000 0.479 593 Q N 0.638 120.529 119.800 0.151 0.000 2.084 593 Q HA -0.235 4.105 4.340 -0.000 0.000 0.202 593 Q C 2.132 178.125 176.000 -0.012 0.000 0.978 593 Q CA 1.967 57.816 55.803 0.077 0.000 0.844 593 Q CB -0.409 28.382 28.738 0.088 0.000 0.898 593 Q HN 0.587 nan 8.270 nan 0.000 0.426 594 Q N -0.442 119.357 119.800 -0.002 0.000 2.119 594 Q HA -0.040 4.300 4.340 -0.000 0.000 0.201 594 Q C 2.279 178.268 176.000 -0.019 0.000 0.972 594 Q CA 0.930 56.735 55.803 0.004 0.000 0.847 594 Q CB 0.011 28.774 28.738 0.042 0.000 0.903 594 Q HN 0.321 nan 8.270 nan 0.000 0.433 595 L N 0.494 121.656 121.223 -0.101 0.000 2.083 595 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 595 L C 2.392 179.169 176.870 -0.155 0.000 1.083 595 L CA 0.948 55.702 54.840 -0.143 0.000 0.752 595 L CB -0.323 41.505 42.059 -0.385 0.000 0.899 595 L HN 0.112 nan 8.230 nan 0.000 0.433 596 K N 0.331 120.571 120.400 -0.266 0.000 2.057 596 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 596 K C 1.846 178.416 176.600 -0.050 0.000 1.049 596 K CA 1.456 57.638 56.287 -0.175 0.000 0.931 596 K CB -0.519 31.895 32.500 -0.143 0.000 0.714 596 K HN 0.028 nan 8.250 nan 0.000 0.440 597 V N 1.047 120.942 119.914 -0.032 0.000 2.332 597 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 597 V C 2.362 178.461 176.094 0.008 0.000 1.055 597 V CA 2.192 64.488 62.300 -0.007 0.000 1.038 597 V CB -0.432 31.382 31.823 -0.014 0.000 0.651 597 V HN 0.340 nan 8.190 nan 0.000 0.450 598 R N -0.689 119.820 120.500 0.014 0.000 2.115 598 R HA -0.098 4.242 4.340 -0.000 0.000 0.230 598 R C 2.168 178.480 176.300 0.020 0.000 1.111 598 R CA 1.224 57.336 56.100 0.021 0.000 0.976 598 R CB -0.424 29.917 30.300 0.068 0.000 0.870 598 R HN 0.407 nan 8.270 nan 0.000 0.445 599 V N 1.183 121.119 119.914 0.037 0.000 2.453 599 V HA -0.171 3.949 4.120 -0.000 0.000 0.247 599 V C 2.116 178.221 176.094 0.018 0.000 1.048 599 V CA 1.566 63.873 62.300 0.012 0.000 1.049 599 V CB -0.308 31.561 31.823 0.077 0.000 0.672 599 V HN 0.241 nan 8.190 nan 0.000 0.457 600 E N -0.419 119.797 120.200 0.027 0.000 2.106 600 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 600 E C 2.144 178.752 176.600 0.015 0.000 0.984 600 E CA 1.219 57.631 56.400 0.021 0.000 0.806 600 E CB -0.495 29.217 29.700 0.020 0.000 0.750 600 E HN 0.735 nan 8.360 nan 0.000 0.458 601 H N 0.876 119.901 119.070 -0.075 0.000 2.353 601 H HA -0.081 4.475 4.556 -0.000 0.000 0.300 601 H C 1.760 177.021 175.328 -0.112 0.000 1.090 601 H CA 1.299 57.287 56.048 -0.100 0.000 1.327 601 H CB 0.502 30.201 29.762 -0.104 0.000 1.383 601 H HN 0.045 nan 8.280 nan 0.000 0.508 602 Q N 0.524 120.242 119.800 -0.138 0.000 2.124 602 Q HA -0.067 4.273 4.340 -0.000 0.000 0.202 602 Q C 2.533 178.478 176.000 -0.092 0.000 0.977 602 Q CA 0.695 56.395 55.803 -0.172 0.000 0.850 602 Q CB -0.028 28.570 28.738 -0.233 0.000 0.901 602 Q HN 0.524 nan 8.270 nan 0.000 0.429 603 L N 0.657 121.855 121.223 -0.041 0.000 2.558 603 L HA 0.075 4.415 4.340 -0.000 0.000 0.225 603 L C 0.821 177.650 176.870 -0.068 0.000 1.128 603 L CA 0.163 54.997 54.840 -0.010 0.000 0.868 603 L CB -0.265 41.814 42.059 0.033 0.000 1.006 603 L HN 0.127 nan 8.230 nan 0.000 0.454 604 D N 1.762 122.081 120.400 -0.134 0.000 2.424 604 D HA 0.038 4.678 4.640 -0.000 0.000 0.244 604 D C -1.399 174.777 176.300 -0.206 0.000 1.134 604 D CA -1.457 52.446 54.000 -0.162 0.000 0.881 604 D CB 1.952 42.629 40.800 -0.205 0.000 1.191 604 D HN -0.055 nan 8.370 nan 0.000 0.445 605 P HA -0.117 nan 4.420 nan 0.000 0.222 605 P C 0.557 177.650 177.300 -0.346 0.000 1.147 605 P CA 1.089 64.086 63.100 -0.172 0.000 0.790 605 P CB 0.291 31.937 31.700 -0.091 0.000 0.780 606 Q N -1.098 118.366 119.800 -0.559 0.000 2.246 606 Q HA 0.066 4.406 4.340 -0.000 0.000 0.202 606 Q C 0.517 175.627 176.000 -1.483 0.000 0.883 606 Q CA -0.295 54.730 55.803 -1.297 0.000 0.952 606 Q CB -0.199 27.993 28.738 -0.911 0.000 1.078 606 Q HN 0.104 nan 8.270 nan 0.000 0.493 607 N N 0.376 118.604 118.700 -0.787 0.000 2.466 607 N HA -0.051 4.688 4.740 -0.000 0.000 0.263 607 N C -0.168 175.103 175.510 -0.399 0.000 1.178 607 N CA 0.070 52.755 53.050 -0.609 0.000 0.983 607 N CB 0.043 38.239 38.487 -0.485 0.000 1.331 607 N HN 0.279 nan 8.380 nan 0.000 0.500 608 W N 1.983 123.252 121.300 -0.053 0.000 2.392 608 W HA 0.046 4.706 4.660 -0.000 0.000 0.279 608 W C 2.146 178.645 176.519 -0.034 0.000 1.225 608 W CA 0.149 57.473 57.345 -0.035 0.000 1.233 608 W CB -0.011 29.435 29.460 -0.023 0.000 1.122 608 W HN 0.533 nan 8.180 nan 0.000 0.561 609 G N 0.230 109.105 108.800 0.126 0.000 2.650 609 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.214 609 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.214 609 G C 1.166 176.084 174.900 0.029 0.000 1.136 609 G CA 0.389 45.530 45.100 0.068 0.000 0.789 609 G HN 0.090 nan 8.290 nan 0.000 0.536 610 N N 0.248 118.952 118.700 0.006 0.000 2.313 610 N HA 0.112 4.852 4.740 -0.000 0.000 0.207 610 N C -0.111 175.419 175.510 0.033 0.000 1.141 610 N CA 0.102 53.161 53.050 0.014 0.000 0.830 610 N CB 0.638 39.119 38.487 -0.010 0.000 1.008 610 N HN 0.156 nan 8.380 nan 0.000 0.481 611 S N 1.204 116.937 115.700 0.055 0.000 2.500 611 S HA 0.449 4.919 4.470 -0.000 0.000 0.301 611 S C -2.535 172.094 174.600 0.048 0.000 1.092 611 S CA -1.475 56.762 58.200 0.061 0.000 1.030 611 S CB 0.987 64.243 63.200 0.092 0.000 1.031 611 S HN 0.005 nan 8.310 nan 0.000 0.483 612 P HA -0.095 nan 4.420 nan 0.000 0.264 612 P C -0.491 176.820 177.300 0.019 0.000 1.156 612 P CA 0.175 63.288 63.100 0.022 0.000 0.756 612 P CB 0.214 31.921 31.700 0.012 0.000 0.764 613 K N 2.167 122.583 120.400 0.025 0.000 2.543 613 K HA -0.051 4.268 4.320 -0.000 0.000 0.279 613 K C 0.128 176.740 176.600 0.019 0.000 1.001 613 K CA -0.279 56.029 56.287 0.034 0.000 1.088 613 K CB 0.031 32.554 32.500 0.038 0.000 0.863 613 K HN 0.240 nan 8.250 nan 0.000 0.488 614 L N 3.854 125.095 121.223 0.031 0.000 2.472 614 L HA 0.232 4.571 4.340 -0.000 0.000 0.260 614 L C 0.435 177.279 176.870 -0.044 0.000 1.209 614 L CA 0.482 55.291 54.840 -0.052 0.000 0.817 614 L CB 0.683 42.683 42.059 -0.099 0.000 1.106 614 L HN 0.592 nan 8.230 nan 0.000 0.479 615 R N 1.610 122.004 120.500 -0.177 0.000 2.476 615 R HA 0.472 4.812 4.340 -0.000 0.000 0.305 615 R C -1.492 174.692 176.300 -0.195 0.000 0.965 615 R CA -0.441 55.620 56.100 -0.065 0.000 0.867 615 R CB 1.195 31.492 30.300 -0.005 0.000 1.176 615 R HN 0.302 nan 8.270 nan 0.000 0.447 616 F N 0.269 120.251 119.950 0.053 0.000 2.508 616 F HA 0.501 5.027 4.527 -0.000 0.000 0.325 616 F C 0.354 176.176 175.800 0.037 0.000 1.090 616 F CA -0.393 57.644 58.000 0.062 0.000 0.945 616 F CB 2.512 41.521 39.000 0.015 0.000 1.156 616 F HN 0.186 nan 8.300 nan 0.000 0.463 617 T N 3.012 117.712 114.554 0.245 0.000 2.921 617 T HA 0.553 4.903 4.350 -0.000 0.000 0.297 617 T C -0.633 173.994 174.700 -0.121 0.000 1.013 617 T CA -0.880 61.207 62.100 -0.022 0.000 0.990 617 T CB 1.590 70.428 68.868 -0.050 0.000 1.023 617 T HN 0.448 nan 8.240 nan 0.000 0.447 618 R N 1.485 121.775 120.500 -0.350 0.000 2.670 618 R HA 0.662 5.001 4.340 -0.000 0.000 0.289 618 R C -1.411 174.576 176.300 -0.522 0.000 0.965 618 R CA -0.760 55.194 56.100 -0.242 0.000 0.899 618 R CB 1.602 31.862 30.300 -0.066 0.000 1.173 618 R HN 0.511 nan 8.270 nan 0.000 0.456 619 F N 3.703 123.685 119.950 0.054 0.000 2.500 619 F HA 0.428 4.955 4.527 -0.000 0.000 0.349 619 F C -0.248 175.580 175.800 0.048 0.000 1.127 619 F CA -0.910 57.112 58.000 0.037 0.000 0.998 619 F CB 1.192 40.208 39.000 0.026 0.000 1.237 619 F HN 0.091 nan 8.300 nan 0.000 0.439 620 I N 3.201 123.864 120.570 0.155 0.000 2.339 620 I HA 0.445 4.614 4.170 -0.000 0.000 0.290 620 I C 0.280 176.458 176.117 0.102 0.000 0.994 620 I CA -0.319 61.053 61.300 0.120 0.000 1.191 620 I CB 1.250 39.301 38.000 0.084 0.000 1.343 620 I HN 0.653 nan 8.210 nan 0.000 0.458 621 T N 1.674 116.284 114.554 0.094 0.000 2.804 621 T HA 0.488 4.838 4.350 -0.000 0.000 0.290 621 T C 0.044 174.767 174.700 0.037 0.000 1.099 621 T CA -0.679 61.459 62.100 0.064 0.000 1.011 621 T CB 1.460 70.371 68.868 0.071 0.000 1.291 621 T HN 0.440 nan 8.240 nan 0.000 0.523 622 N N -0.756 117.951 118.700 0.012 0.000 2.740 622 N HA -0.110 4.630 4.740 -0.000 0.000 0.248 622 N C -0.425 175.054 175.510 -0.051 0.000 1.062 622 N CA 0.684 53.722 53.050 -0.020 0.000 0.704 622 N CB -1.803 36.679 38.487 -0.008 0.000 0.968 622 N HN 0.664 nan 8.380 nan 0.000 0.547 623 V N 0.459 120.348 119.914 -0.042 0.000 2.508 623 V HA 0.133 4.253 4.120 -0.000 0.000 0.281 623 V C 0.706 176.733 176.094 -0.111 0.000 1.041 623 V CA 0.293 62.558 62.300 -0.059 0.000 1.016 623 V CB 1.247 33.051 31.823 -0.031 0.000 0.984 623 V HN 0.210 nan 8.190 nan 0.000 0.478 624 Q N 2.858 122.538 119.800 -0.200 0.000 2.372 624 Q HA 0.823 5.163 4.340 -0.000 0.000 0.273 624 Q C -0.814 175.114 176.000 -0.121 0.000 1.078 624 Q CA -0.712 54.907 55.803 -0.307 0.000 0.806 624 Q CB 2.737 30.944 28.738 -0.885 0.000 1.332 624 Q HN 0.856 nan 8.270 nan 0.000 0.435 625 A N 0.992 123.904 122.820 0.153 0.000 2.455 625 A HA 0.933 5.253 4.320 -0.000 0.000 0.300 625 A C -1.637 176.192 177.584 0.409 0.000 1.040 625 A CA -0.414 51.812 52.037 0.316 0.000 0.697 625 A CB 1.788 20.856 19.000 0.113 0.000 1.265 625 A HN 0.697 nan 8.150 nan 0.000 0.407 626 A N 2.594 125.647 122.820 0.389 0.000 2.517 626 A HA 0.671 4.990 4.320 -0.000 0.000 0.297 626 A C -0.602 177.084 177.584 0.170 0.000 1.050 626 A CA -0.581 51.568 52.037 0.186 0.000 0.694 626 A CB 0.935 19.928 19.000 -0.012 0.000 1.277 626 A HN 0.768 nan 8.150 nan 0.000 0.400 627 M N 1.570 121.236 119.600 0.110 0.000 2.248 627 M HA 0.125 4.605 4.480 -0.000 0.000 0.337 627 M C 0.202 176.597 176.300 0.159 0.000 1.121 627 M CA -0.040 55.330 55.300 0.117 0.000 1.155 627 M CB -0.040 32.597 32.600 0.062 0.000 1.514 627 M HN 0.910 nan 8.290 nan 0.000 0.452 628 D N 0.852 121.377 120.400 0.209 0.000 2.443 628 D HA 0.089 4.729 4.640 -0.000 0.000 0.239 628 D C 0.946 177.302 176.300 0.093 0.000 1.136 628 D CA -0.089 54.045 54.000 0.223 0.000 0.879 628 D CB 1.083 41.984 40.800 0.169 0.000 1.195 628 D HN 0.345 nan 8.370 nan 0.000 0.443 629 V N 3.414 123.363 119.914 0.058 0.000 2.453 629 V HA -0.136 3.983 4.120 -0.000 0.000 0.247 629 V C 1.578 177.687 176.094 0.025 0.000 1.048 629 V CA 1.407 63.721 62.300 0.024 0.000 1.049 629 V CB -0.483 31.339 31.823 -0.001 0.000 0.672 629 V HN 0.595 nan 8.190 nan 0.000 0.457 630 N N -0.820 117.899 118.700 0.033 0.000 2.439 630 N HA 0.027 4.767 4.740 -0.000 0.000 0.176 630 N C 0.562 176.085 175.510 0.021 0.000 1.029 630 N CA 0.476 53.539 53.050 0.022 0.000 0.886 630 N CB 0.154 38.654 38.487 0.021 0.000 1.057 630 N HN 0.376 nan 8.380 nan 0.000 0.437 631 D N 0.945 121.361 120.400 0.028 0.000 2.427 631 D HA 0.196 4.836 4.640 -0.000 0.000 0.226 631 D C 0.095 176.406 176.300 0.018 0.000 1.076 631 D CA -0.200 53.809 54.000 0.016 0.000 0.849 631 D CB 0.936 41.741 40.800 0.008 0.000 1.052 631 D HN -0.082 nan 8.370 nan 0.000 0.515 632 K N 2.214 122.622 120.400 0.013 0.000 2.487 632 K HA 0.032 4.352 4.320 -0.000 0.000 0.192 632 K C 0.774 177.380 176.600 0.010 0.000 1.027 632 K CA 0.191 56.486 56.287 0.015 0.000 1.054 632 K CB 0.712 33.218 32.500 0.011 0.000 0.824 632 K HN 0.367 nan 8.250 nan 0.000 0.510 633 E N 0.560 120.763 120.200 0.005 0.000 2.481 633 E HA 0.048 4.398 4.350 -0.000 0.000 0.195 633 E C 0.228 176.833 176.600 0.008 0.000 1.047 633 E CA 0.463 56.865 56.400 0.003 0.000 0.867 633 E CB 0.264 29.962 29.700 -0.005 0.000 0.858 633 E HN 0.289 nan 8.360 nan 0.000 0.513 634 L N 1.401 122.625 121.223 0.003 0.000 2.341 634 L HA 0.368 4.708 4.340 -0.000 0.000 0.278 634 L C -0.682 176.180 176.870 -0.013 0.000 1.005 634 L CA -0.986 53.843 54.840 -0.018 0.000 0.818 634 L CB 1.762 43.781 42.059 -0.068 0.000 1.259 634 L HN -0.065 nan 8.230 nan 0.000 0.418 635 L N 3.437 124.669 121.223 0.014 0.000 2.313 635 L HA 0.433 4.773 4.340 -0.000 0.000 0.283 635 L C -0.292 176.612 176.870 0.057 0.000 1.013 635 L CA -0.087 54.792 54.840 0.066 0.000 0.816 635 L CB 0.984 43.097 42.059 0.091 0.000 1.236 635 L HN 0.405 nan 8.230 nan 0.000 0.419 636 H N 6.523 125.695 119.070 0.170 0.000 2.620 636 H HA 0.426 4.982 4.556 -0.000 0.000 0.313 636 H C -0.683 174.853 175.328 0.347 0.000 1.075 636 H CA 0.042 56.234 56.048 0.240 0.000 1.397 636 H CB 1.202 31.043 29.762 0.132 0.000 1.446 636 H HN 0.513 nan 8.280 nan 0.000 0.493 637 I N 3.402 124.249 120.570 0.462 0.000 2.466 637 I HA 0.295 4.465 4.170 -0.000 0.000 0.289 637 I C 0.125 176.435 176.117 0.322 0.000 1.026 637 I CA -0.572 60.931 61.300 0.338 0.000 1.078 637 I CB 2.356 40.465 38.000 0.183 0.000 1.249 637 I HN 0.314 nan 8.210 nan 0.000 0.429 638 R N 4.461 125.052 120.500 0.152 0.000 2.589 638 R HA 0.777 5.117 4.340 -0.000 0.000 0.293 638 R C -0.951 175.358 176.300 0.014 0.000 0.963 638 R CA -0.218 55.928 56.100 0.077 0.000 0.905 638 R CB 1.800 32.048 30.300 -0.087 0.000 1.144 638 R HN 0.860 nan 8.270 nan 0.000 0.459 639 S N 2.280 118.024 115.700 0.072 0.000 2.565 639 S HA 0.484 4.953 4.470 -0.000 0.000 0.269 639 S C -1.530 173.121 174.600 0.086 0.000 1.153 639 S CA -1.223 57.013 58.200 0.060 0.000 0.835 639 S CB 1.612 64.862 63.200 0.084 0.000 1.122 639 S HN 0.608 nan 8.310 nan 0.000 0.462 640 N N -0.024 118.725 118.700 0.081 0.000 2.370 640 N HA 0.724 5.464 4.740 -0.000 0.000 0.303 640 N C -1.473 174.112 175.510 0.125 0.000 1.103 640 N CA -0.599 52.512 53.050 0.102 0.000 0.848 640 N CB 1.902 40.443 38.487 0.090 0.000 1.235 640 N HN 0.665 nan 8.380 nan 0.000 0.496 641 V N 2.152 122.154 119.914 0.146 0.000 2.656 641 V HA 0.576 4.696 4.120 -0.000 0.000 0.307 641 V C -0.985 175.212 176.094 0.172 0.000 1.051 641 V CA -0.714 61.685 62.300 0.166 0.000 0.893 641 V CB 1.394 33.313 31.823 0.161 0.000 0.999 641 V HN 0.544 nan 8.190 nan 0.000 0.426 642 I N 6.994 127.680 120.570 0.194 0.000 2.354 642 I HA 0.477 4.647 4.170 -0.000 0.000 0.292 642 I C -0.629 175.647 176.117 0.266 0.000 0.989 642 I CA -0.482 60.880 61.300 0.104 0.000 1.188 642 I CB 1.723 39.744 38.000 0.035 0.000 1.342 642 I HN 0.483 nan 8.210 nan 0.000 0.457 643 L N 6.839 128.200 121.223 0.230 0.000 2.349 643 L HA 0.459 4.799 4.340 -0.000 0.000 0.278 643 L C -0.836 176.282 176.870 0.413 0.000 0.996 643 L CA -0.502 54.539 54.840 0.334 0.000 0.825 643 L CB 1.185 43.419 42.059 0.292 0.000 1.243 643 L HN 0.601 nan 8.230 nan 0.000 0.412 644 H N 6.207 125.452 119.070 0.291 0.000 2.541 644 H HA 0.358 4.913 4.556 -0.000 0.000 0.316 644 H C -1.370 174.030 175.328 0.121 0.000 1.043 644 H CA -0.670 55.505 56.048 0.211 0.000 1.232 644 H CB 1.249 31.151 29.762 0.234 0.000 1.406 644 H HN 0.664 nan 8.280 nan 0.000 0.469 645 R N 4.237 124.630 120.500 -0.179 0.000 2.337 645 R HA 0.606 4.946 4.340 -0.000 0.000 0.319 645 R C -1.689 174.356 176.300 -0.424 0.000 0.954 645 R CA -0.665 55.200 56.100 -0.392 0.000 0.840 645 R CB 0.736 30.866 30.300 -0.284 0.000 1.164 645 R HN 0.605 nan 8.270 nan 0.000 0.472 646 A N 4.955 127.532 122.820 -0.404 0.000 2.350 646 A HA 0.805 5.125 4.320 -0.000 0.000 0.324 646 A C -0.951 176.517 177.584 -0.194 0.000 1.118 646 A CA -0.881 51.001 52.037 -0.258 0.000 0.783 646 A CB 1.143 20.066 19.000 -0.129 0.000 1.236 646 A HN 0.969 nan 8.150 nan 0.000 0.457 647 R N 1.077 121.495 120.500 -0.138 0.000 2.709 647 R HA 0.590 4.930 4.340 -0.000 0.000 0.270 647 R C -0.711 175.543 176.300 -0.076 0.000 1.038 647 R CA -0.991 55.046 56.100 -0.104 0.000 0.872 647 R CB 0.652 30.880 30.300 -0.121 0.000 1.259 647 R HN 0.632 nan 8.270 nan 0.000 0.473 648 R N 0.198 120.667 120.500 -0.052 0.000 3.531 648 R HA -0.241 4.098 4.340 -0.000 0.000 0.280 648 R C 0.780 177.061 176.300 -0.031 0.000 1.130 648 R CA 1.273 57.349 56.100 -0.040 0.000 0.757 648 R CB -2.021 28.246 30.300 -0.054 0.000 1.218 648 R HN 1.353 nan 8.270 nan 0.000 0.454 649 G N 0.749 109.535 108.800 -0.023 0.000 3.444 649 G HA2 -0.470 3.490 3.960 -0.000 0.000 0.222 649 G HA3 -0.470 3.490 3.960 -0.000 0.000 0.222 649 G C 0.323 175.217 174.900 -0.010 0.000 1.358 649 G CA 0.773 45.866 45.100 -0.012 0.000 0.880 649 G HN 0.633 nan 8.290 nan 0.000 0.555 650 N N 0.347 119.037 118.700 -0.016 0.000 2.307 650 N HA 0.248 4.988 4.740 -0.000 0.000 0.248 650 N C -0.007 175.494 175.510 -0.014 0.000 1.322 650 N CA 0.523 53.568 53.050 -0.007 0.000 0.861 650 N CB 0.250 38.738 38.487 0.001 0.000 1.303 650 N HN 0.697 nan 8.380 nan 0.000 0.498 651 Q N 1.008 120.783 119.800 -0.043 0.000 2.303 651 Q HA 0.519 4.859 4.340 -0.000 0.000 0.257 651 Q C -1.438 174.513 176.000 -0.081 0.000 0.941 651 Q CA -0.530 55.239 55.803 -0.058 0.000 0.931 651 Q CB 1.186 29.843 28.738 -0.134 0.000 1.215 651 Q HN 0.067 nan 8.270 nan 0.000 0.437 652 V N 4.744 124.623 119.914 -0.058 0.000 2.525 652 V HA 0.400 4.519 4.120 -0.000 0.000 0.299 652 V C -0.960 175.061 176.094 -0.122 0.000 1.034 652 V CA -0.807 61.408 62.300 -0.141 0.000 0.863 652 V CB 2.009 33.789 31.823 -0.072 0.000 0.999 652 V HN 0.805 nan 8.190 nan 0.000 0.423 653 D N 3.362 123.647 120.400 -0.191 0.000 2.646 653 D HA 0.610 5.250 4.640 -0.000 0.000 0.245 653 D C -1.021 175.125 176.300 -0.256 0.000 1.099 653 D CA -0.230 53.645 54.000 -0.207 0.000 0.849 653 D CB 2.962 43.671 40.800 -0.151 0.000 1.448 653 D HN 0.270 nan 8.370 nan 0.000 0.489 654 V N 2.553 122.284 119.914 -0.306 0.000 2.483 654 V HA 0.426 4.546 4.120 -0.000 0.000 0.297 654 V C -0.722 175.179 176.094 -0.321 0.000 1.027 654 V CA -0.764 61.426 62.300 -0.183 0.000 0.855 654 V CB 0.912 32.695 31.823 -0.066 0.000 0.995 654 V HN 0.333 nan 8.190 nan 0.000 0.424 655 F N 3.882 123.799 119.950 -0.055 0.000 2.450 655 F HA 0.743 5.270 4.527 -0.000 0.000 0.332 655 F C -0.460 175.291 175.800 -0.082 0.000 1.093 655 F CA -0.804 57.274 58.000 0.130 0.000 1.003 655 F CB 1.568 40.706 39.000 0.230 0.000 1.151 655 F HN 0.345 nan 8.300 nan 0.000 0.474 656 Y N 1.213 121.729 120.300 0.360 0.000 2.373 656 Y HA 0.748 5.298 4.550 -0.000 0.000 0.336 656 Y C -0.176 175.728 175.900 0.007 0.000 0.979 656 Y CA -1.133 57.053 58.100 0.143 0.000 1.080 656 Y CB 1.950 40.431 38.460 0.034 0.000 1.190 656 Y HN 0.790 nan 8.280 nan 0.000 0.446 657 A N 1.450 124.376 122.820 0.176 0.000 2.608 657 A HA 0.889 5.209 4.320 -0.000 0.000 0.292 657 A C -1.733 175.903 177.584 0.087 0.000 1.066 657 A CA -0.488 51.587 52.037 0.063 0.000 0.676 657 A CB 0.692 19.779 19.000 0.144 0.000 1.277 657 A HN 0.970 nan 8.150 nan 0.000 0.413 658 A N 0.883 123.735 122.820 0.054 0.000 2.312 658 A HA 0.797 5.117 4.320 -0.000 0.000 0.326 658 A C -0.060 177.575 177.584 0.084 0.000 1.172 658 A CA -0.553 51.532 52.037 0.080 0.000 0.821 658 A CB 0.596 19.645 19.000 0.082 0.000 1.166 658 A HN 0.738 nan 8.150 nan 0.000 0.493 659 R N 1.809 122.379 120.500 0.115 0.000 2.437 659 R HA 0.412 4.752 4.340 -0.000 0.000 0.310 659 R C -1.165 175.256 176.300 0.203 0.000 0.955 659 R CA -0.358 55.820 56.100 0.131 0.000 0.851 659 R CB 2.049 32.435 30.300 0.143 0.000 1.161 659 R HN 0.762 nan 8.270 nan 0.000 0.446 660 E N 2.632 122.986 120.200 0.256 0.000 2.073 660 E HA 0.177 4.526 4.350 -0.000 0.000 0.269 660 E C -0.994 175.794 176.600 0.315 0.000 0.917 660 E CA -0.538 56.069 56.400 0.346 0.000 0.757 660 E CB 1.311 31.285 29.700 0.457 0.000 1.111 660 E HN 0.343 nan 8.360 nan 0.000 0.410 661 D N 2.347 122.943 120.400 0.327 0.000 2.340 661 D HA 0.357 4.997 4.640 -0.000 0.000 0.240 661 D C -0.479 175.982 176.300 0.267 0.000 1.001 661 D CA -0.576 53.590 54.000 0.277 0.000 0.888 661 D CB 1.600 42.664 40.800 0.440 0.000 1.310 661 D HN 0.107 nan 8.370 nan 0.000 0.474 662 K N 0.828 121.284 120.400 0.094 0.000 2.376 662 K HA 0.475 4.795 4.320 -0.000 0.000 0.257 662 K C -1.121 175.471 176.600 -0.013 0.000 0.939 662 K CA -0.753 55.539 56.287 0.009 0.000 0.809 662 K CB 1.884 34.312 32.500 -0.120 0.000 1.121 662 K HN 0.283 nan 8.250 nan 0.000 0.425 663 W N 3.104 124.369 121.300 -0.058 0.000 2.736 663 W HA 0.384 5.044 4.660 -0.000 0.000 0.335 663 W C -0.133 176.350 176.519 -0.060 0.000 1.059 663 W CA -0.590 56.730 57.345 -0.042 0.000 1.226 663 W CB 1.382 30.832 29.460 -0.017 0.000 1.416 663 W HN 0.277 nan 8.180 nan 0.000 0.505 664 K N 2.834 123.325 120.400 0.152 0.000 2.267 664 K HA 0.528 4.848 4.320 -0.000 0.000 0.246 664 K C 0.585 177.230 176.600 0.074 0.000 0.954 664 K CA -0.640 55.688 56.287 0.068 0.000 0.824 664 K CB 1.550 34.052 32.500 0.003 0.000 1.167 664 K HN 0.667 nan 8.250 nan 0.000 0.431 665 R N 0.876 121.398 120.500 0.038 0.000 2.105 665 R HA -0.046 4.294 4.340 -0.000 0.000 0.239 665 R C 0.982 177.285 176.300 0.005 0.000 1.135 665 R CA 1.479 57.593 56.100 0.023 0.000 0.967 665 R CB -0.778 29.527 30.300 0.007 0.000 0.861 665 R HN 1.028 nan 8.270 nan 0.000 0.442 666 G N 1.267 110.061 108.800 -0.010 0.000 2.569 666 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.259 666 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.259 666 G C -0.628 174.256 174.900 -0.027 0.000 1.263 666 G CA 0.190 45.273 45.100 -0.029 0.000 0.928 666 G HN 0.395 nan 8.290 nan 0.000 0.572 667 E N 0.521 120.702 120.200 -0.033 0.000 2.359 667 E HA 0.551 4.901 4.350 -0.000 0.000 0.266 667 E C 0.858 177.446 176.600 -0.020 0.000 0.920 667 E CA 0.161 56.547 56.400 -0.025 0.000 0.788 667 E CB 0.902 30.585 29.700 -0.027 0.000 1.279 667 E HN 2.614 nan 8.360 nan 0.000 0.438 668 G N 0.431 109.224 108.800 -0.012 0.000 2.233 668 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.270 668 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.270 668 G C 1.043 175.942 174.900 -0.001 0.000 1.011 668 G CA 1.092 46.190 45.100 -0.004 0.000 0.762 668 G HN 1.747 nan 8.290 nan 0.000 0.511 669 G N -2.959 105.836 108.800 -0.007 0.000 2.143 669 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.249 669 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.249 669 G C 0.305 175.193 174.900 -0.020 0.000 0.981 669 G CA 0.472 45.568 45.100 -0.007 0.000 0.665 669 G HN 1.687 nan 8.290 nan 0.000 0.528 670 V N 2.187 122.075 119.914 -0.042 0.000 2.270 670 V HA 0.367 4.487 4.120 -0.000 0.000 0.263 670 V C 1.110 177.158 176.094 -0.075 0.000 1.066 670 V CA -0.727 61.505 62.300 -0.114 0.000 0.857 670 V CB 0.702 32.433 31.823 -0.153 0.000 1.099 670 V HN 0.352 nan 8.190 nan 0.000 0.476 671 R N 3.832 124.314 120.500 -0.029 0.000 2.438 671 R HA 0.462 4.802 4.340 -0.000 0.000 0.287 671 R C -0.323 176.121 176.300 0.240 0.000 1.077 671 R CA -0.105 56.052 56.100 0.095 0.000 1.034 671 R CB 0.982 31.329 30.300 0.079 0.000 0.993 671 R HN 0.587 nan 8.270 nan 0.000 0.459 672 K N 2.586 123.127 120.400 0.236 0.000 2.464 672 K HA 0.241 4.561 4.320 -0.000 0.000 0.253 672 K C -0.950 175.525 176.600 -0.207 0.000 0.933 672 K CA -1.093 55.223 56.287 0.049 0.000 0.801 672 K CB 2.157 34.597 32.500 -0.101 0.000 1.271 672 K HN 0.204 nan 8.250 nan 0.000 0.430 673 L N 3.676 124.402 121.223 -0.829 0.000 2.462 673 L HA -0.010 4.330 4.340 -0.000 0.000 0.272 673 L C 0.683 177.245 176.870 -0.514 0.000 1.166 673 L CA 0.494 54.654 54.840 -1.132 0.000 0.880 673 L CB 0.908 42.219 42.059 -1.247 0.000 1.142 673 L HN 0.636 nan 8.230 nan 0.000 0.473 674 V N 1.349 121.042 119.914 -0.367 0.000 3.635 674 V HA 0.350 4.470 4.120 -0.000 0.000 0.266 674 V C 0.339 176.354 176.094 -0.131 0.000 1.316 674 V CA 0.168 62.355 62.300 -0.189 0.000 1.060 674 V CB -0.337 31.414 31.823 -0.120 0.000 0.820 674 V HN 0.862 nan 8.190 nan 0.000 0.447 675 Q N 0.830 120.538 119.800 -0.154 0.000 2.327 675 Q HA 0.526 4.866 4.340 -0.000 0.000 0.265 675 Q C -1.315 174.656 176.000 -0.049 0.000 0.993 675 Q CA -0.586 55.185 55.803 -0.053 0.000 0.885 675 Q CB 2.692 31.430 28.738 0.002 0.000 1.379 675 Q HN 0.552 nan 8.270 nan 0.000 0.408 676 R N 3.654 124.141 120.500 -0.021 0.000 2.513 676 R HA 0.548 4.888 4.340 -0.000 0.000 0.301 676 R C -2.094 174.213 176.300 0.011 0.000 0.968 676 R CA -0.367 55.709 56.100 -0.040 0.000 0.872 676 R CB 1.142 31.341 30.300 -0.168 0.000 1.177 676 R HN 0.527 nan 8.270 nan 0.000 0.444 677 F N 5.250 125.176 119.950 -0.041 0.000 2.518 677 F HA 0.559 5.085 4.527 -0.000 0.000 0.323 677 F C -1.641 174.167 175.800 0.014 0.000 1.129 677 F CA -0.670 57.320 58.000 -0.017 0.000 0.920 677 F CB 1.701 40.725 39.000 0.041 0.000 1.160 677 F HN 0.185 nan 8.300 nan 0.000 0.440 678 V N 5.170 124.615 119.914 -0.782 0.000 2.531 678 V HA 0.283 4.402 4.120 -0.000 0.000 0.301 678 V C -1.171 174.462 176.094 -0.769 0.000 1.034 678 V CA -0.762 61.197 62.300 -0.567 0.000 0.865 678 V CB 1.769 33.476 31.823 -0.193 0.000 0.995 678 V HN 0.667 nan 8.190 nan 0.000 0.424 679 D N 3.458 123.536 120.400 -0.537 0.000 2.467 679 D HA 0.154 4.794 4.640 -0.000 0.000 0.220 679 D C -0.572 175.698 176.300 -0.051 0.000 1.103 679 D CA -0.385 53.468 54.000 -0.246 0.000 0.886 679 D CB 0.419 41.178 40.800 -0.068 0.000 1.025 679 D HN 0.443 nan 8.370 nan 0.000 0.514 680 Y N 4.737 125.000 120.300 -0.061 0.000 2.620 680 Y HA 0.120 4.670 4.550 -0.000 0.000 0.330 680 Y C -1.202 174.727 175.900 0.047 0.000 1.186 680 Y CA -1.137 56.977 58.100 0.023 0.000 1.467 680 Y CB 1.071 39.569 38.460 0.063 0.000 1.262 680 Y HN 0.367 nan 8.280 nan 0.000 0.550 681 P HA -0.053 nan 4.420 nan 0.000 0.224 681 P C -0.786 176.465 177.300 -0.082 0.000 1.157 681 P CA 0.966 63.934 63.100 -0.219 0.000 0.799 681 P CB 0.383 31.937 31.700 -0.244 0.000 0.809 682 E N 0.124 120.320 120.200 -0.006 0.000 2.146 682 E HA 0.169 4.519 4.350 -0.000 0.000 0.282 682 E C 0.894 177.627 176.600 0.222 0.000 0.989 682 E CA -0.456 56.029 56.400 0.142 0.000 0.799 682 E CB 1.424 31.258 29.700 0.223 0.000 1.088 682 E HN -0.190 nan 8.360 nan 0.000 0.397 683 R N 3.471 124.044 120.500 0.122 0.000 2.057 683 R HA 0.040 4.380 4.340 -0.000 0.000 0.229 683 R C 0.375 176.732 176.300 0.096 0.000 1.136 683 R CA 1.300 57.464 56.100 0.106 0.000 0.952 683 R CB 0.074 30.413 30.300 0.065 0.000 0.848 683 R HN 0.533 nan 8.270 nan 0.000 0.430 684 I N 2.621 123.235 120.570 0.073 0.000 2.304 684 I HA 0.190 4.360 4.170 -0.000 0.000 0.291 684 I C -0.336 175.815 176.117 0.058 0.000 1.018 684 I CA -0.634 60.695 61.300 0.049 0.000 1.260 684 I CB 1.393 39.407 38.000 0.024 0.000 1.390 684 I HN 0.040 nan 8.210 nan 0.000 0.475 685 L N 7.007 128.261 121.223 0.052 0.000 2.416 685 L HA 0.202 4.542 4.340 -0.000 0.000 0.272 685 L C 0.541 177.405 176.870 -0.009 0.000 1.161 685 L CA 0.033 54.903 54.840 0.048 0.000 0.845 685 L CB 0.294 42.374 42.059 0.035 0.000 1.119 685 L HN 0.668 nan 8.230 nan 0.000 0.464 686 Q N 1.228 121.006 119.800 -0.036 0.000 2.182 686 Q HA 0.120 4.459 4.340 -0.000 0.000 0.305 686 Q C 0.225 176.124 176.000 -0.168 0.000 0.880 686 Q CA -0.079 55.662 55.803 -0.104 0.000 1.131 686 Q CB 0.723 29.418 28.738 -0.071 0.000 1.237 686 Q HN 0.830 nan 8.270 nan 0.000 0.447 687 T N -4.045 110.422 114.554 -0.145 0.000 3.200 687 T HA 0.149 4.499 4.350 -0.000 0.000 0.284 687 T C 0.583 175.351 174.700 0.114 0.000 1.009 687 T CA -0.237 61.794 62.100 -0.114 0.000 0.907 687 T CB 0.019 68.663 68.868 -0.374 0.000 1.120 687 T HN 0.408 nan 8.240 nan 0.000 0.534 688 H N 0.953 120.024 119.070 0.002 0.000 4.737 688 H HA -0.225 4.331 4.556 -0.000 0.000 0.093 688 H C 0.187 175.536 175.328 0.035 0.000 0.595 688 H CA 2.092 58.151 56.048 0.018 0.000 1.158 688 H CB -1.662 28.110 29.762 0.016 0.000 0.523 688 H HN 0.757 nan 8.280 nan 0.000 0.687 689 N N -0.384 118.431 118.700 0.191 0.000 3.355 689 N HA 0.292 5.032 4.740 -0.000 0.000 0.238 689 N C -0.910 174.713 175.510 0.189 0.000 1.466 689 N CA -0.521 52.603 53.050 0.123 0.000 0.882 689 N CB 0.629 39.165 38.487 0.082 0.000 1.406 689 N HN 0.094 nan 8.380 nan 0.000 0.500 690 L N 0.017 121.278 121.223 0.063 0.000 3.062 690 L HA 0.394 4.734 4.340 -0.000 0.000 0.255 690 L C 0.124 176.950 176.870 -0.073 0.000 1.274 690 L CA -0.295 54.554 54.840 0.014 0.000 1.047 690 L CB -0.025 41.985 42.059 -0.082 0.000 1.402 690 L HN 0.597 nan 8.230 nan 0.000 0.550 691 M N 1.905 121.473 119.600 -0.053 0.000 3.700 691 M HA 0.144 4.623 4.480 -0.000 0.000 0.190 691 M C -0.307 175.901 176.300 -0.154 0.000 1.422 691 M CA 0.203 55.450 55.300 -0.088 0.000 1.646 691 M CB -0.763 31.809 32.600 -0.046 0.000 1.154 691 M HN 0.080 nan 8.290 nan 0.000 0.506 692 V N -2.784 116.990 119.914 -0.233 0.000 3.007 692 V HA 0.599 4.719 4.120 -0.000 0.000 0.311 692 V C -0.870 175.002 176.094 -0.370 0.000 1.120 692 V CA -1.112 60.997 62.300 -0.319 0.000 0.980 692 V CB 2.080 33.690 31.823 -0.354 0.000 1.033 692 V HN 0.220 nan 8.190 nan 0.000 0.429 693 F N 2.961 122.720 119.950 -0.319 0.000 2.390 693 F HA 0.571 5.097 4.527 -0.000 0.000 0.361 693 F C 0.552 176.237 175.800 -0.192 0.000 1.124 693 F CA -0.472 57.313 58.000 -0.358 0.000 1.149 693 F CB 1.089 39.688 39.000 -0.669 0.000 1.160 693 F HN 0.382 nan 8.300 nan 0.000 0.501 694 L N 0.000 121.299 121.223 0.127 0.000 2.949 694 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 694 L CA 0.000 54.904 54.840 0.107 0.000 0.813 694 L CB 0.000 42.109 42.059 0.083 0.000 0.961 694 L HN 0.000 nan 8.230 nan 0.000 0.502