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 2oo4_1_A DATA FIRST_RESID 1425 DATA SEQUENCE cLSQYcADKA RDGVcDEAcN SHAcQWDGGD cSLTMENPWA NcSSPLPcWD DATA SEQUENCE YINNQcDELc NTVEcLFDNF EcQGNSKTcK YDKYcADHFK DNHcNQGcNS DATA SEQUENCE EEcGWDGLDc AADQPENLAE GTLVIVVLMP PEQLLQDARS FLRALGTLLH DATA SEQUENCE TNLRIKRDSQ GELMVYPYYG XXXXXXXXXX XXXXXXXXXX XXEVAGSKVF DATA SEQUENCE LEIDNRQcVQ DSDHcFKNTD AAAALLASHA IQGTLSYPLV SVVSESLT 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 1425 c HA 0.000 nan 4.570 nan 0.000 0.325 1425 c C 0.000 174.057 174.090 -0.055 0.000 1.270 1425 c CA 0.000 56.288 56.329 -0.068 0.000 1.963 1425 c CB 0.000 42.456 42.510 -0.089 0.000 2.134 1426 L N 2.489 123.684 121.223 -0.047 0.000 2.375 1426 L HA 0.585 4.925 4.340 0.001 0.000 0.215 1426 L C 1.156 178.023 176.870 -0.005 0.000 1.108 1426 L CA 1.952 56.775 54.840 -0.029 0.000 0.830 1426 L CB -0.133 41.909 42.059 -0.029 0.000 0.959 1426 L HN 0.879 nan 8.230 nan 0.000 0.457 1427 S N -1.670 114.036 115.700 0.010 0.000 2.704 1427 S HA 0.433 4.904 4.470 0.001 0.000 0.296 1427 S C 0.488 175.111 174.600 0.037 0.000 1.138 1427 S CA -0.299 57.924 58.200 0.038 0.000 0.875 1427 S CB 0.729 63.980 63.200 0.085 0.000 1.151 1427 S HN 0.161 nan 8.310 nan 0.000 0.500 1428 Q N -0.661 119.171 119.800 0.054 0.000 2.398 1428 Q HA 0.020 4.361 4.340 0.001 0.000 0.204 1428 Q C 1.218 177.260 176.000 0.069 0.000 0.932 1428 Q CA 0.710 56.538 55.803 0.042 0.000 0.916 1428 Q CB -0.505 28.254 28.738 0.034 0.000 1.024 1428 Q HN 0.783 nan 8.270 nan 0.000 0.504 1429 Y N 1.279 121.570 120.300 -0.016 0.000 2.181 1429 Y HA -0.187 4.362 4.550 -0.000 0.000 0.288 1429 Y C 2.005 177.896 175.900 -0.015 0.000 1.146 1429 Y CA 1.168 59.260 58.100 -0.013 0.000 1.164 1429 Y CB -0.347 38.107 38.460 -0.010 0.000 0.982 1429 Y HN 0.232 nan 8.280 nan 0.000 0.515 1430 c N 0.111 118.700 118.600 -0.018 0.000 2.450 1430 c HA 0.038 4.609 4.570 0.001 0.000 0.279 1430 c C 3.015 177.031 174.090 -0.123 0.000 1.335 1430 c CA 0.791 57.057 56.329 -0.105 0.000 1.749 1430 c CB -1.675 40.825 42.510 -0.017 0.000 1.963 1430 c HN 0.725 nan 8.230 nan 0.000 0.501 1431 A N 0.391 123.162 122.820 -0.082 0.000 1.902 1431 A HA -0.255 4.065 4.320 0.001 0.000 0.217 1431 A C 2.080 179.606 177.584 -0.095 0.000 1.181 1431 A CA 2.134 54.127 52.037 -0.074 0.000 0.623 1431 A CB -0.669 18.304 19.000 -0.045 0.000 0.818 1431 A HN 0.604 nan 8.150 nan 0.000 0.443 1432 D N -0.831 119.494 120.400 -0.125 0.000 2.178 1432 D HA -0.105 4.535 4.640 0.001 0.000 0.202 1432 D C 1.474 177.670 176.300 -0.174 0.000 0.974 1432 D CA 0.942 54.861 54.000 -0.134 0.000 0.841 1432 D CB 0.030 40.749 40.800 -0.134 0.000 0.953 1432 D HN 0.228 nan 8.370 nan 0.000 0.478 1433 K N 0.374 120.618 120.400 -0.259 0.000 2.356 1433 K HA 0.184 4.504 4.320 0.001 0.000 0.195 1433 K C 0.571 177.088 176.600 -0.138 0.000 1.037 1433 K CA -0.105 56.034 56.287 -0.247 0.000 1.014 1433 K CB 0.434 32.684 32.500 -0.417 0.000 0.815 1433 K HN 0.017 nan 8.250 nan 0.000 0.507 1434 A N 1.716 124.468 122.820 -0.115 0.000 2.540 1434 A HA 0.032 4.352 4.320 0.001 0.000 0.239 1434 A C 0.453 178.009 177.584 -0.046 0.000 1.061 1434 A CA 0.237 52.231 52.037 -0.071 0.000 0.758 1434 A CB -0.250 18.709 19.000 -0.068 0.000 0.991 1434 A HN 0.472 nan 8.150 nan 0.000 0.502 1435 R N 0.500 120.985 120.500 -0.024 0.000 3.333 1435 R HA -0.179 4.162 4.340 0.001 0.000 0.256 1435 R C -0.021 176.274 176.300 -0.009 0.000 1.010 1435 R CA 1.069 57.163 56.100 -0.009 0.000 0.680 1435 R CB -1.109 29.185 30.300 -0.009 0.000 1.102 1435 R HN 0.977 nan 8.270 nan 0.000 0.440 1436 D N -1.355 119.037 120.400 -0.013 0.000 2.395 1436 D HA 0.139 4.779 4.640 0.001 0.000 0.213 1436 D C 1.110 177.413 176.300 0.005 0.000 1.110 1436 D CA 0.658 54.652 54.000 -0.010 0.000 0.835 1436 D CB 0.370 41.154 40.800 -0.027 0.000 0.965 1436 D HN 0.434 nan 8.370 nan 0.000 0.505 1437 G N -0.273 108.535 108.800 0.013 0.000 2.157 1437 G HA2 -0.207 3.754 3.960 0.001 0.000 0.248 1437 G HA3 -0.207 3.754 3.960 0.001 0.000 0.248 1437 G C -0.093 174.821 174.900 0.025 0.000 0.979 1437 G CA 0.282 45.396 45.100 0.024 0.000 0.650 1437 G HN 0.404 nan 8.290 nan 0.000 0.529 1438 V N 0.270 120.196 119.914 0.019 0.000 2.638 1438 V HA 0.521 4.641 4.120 0.001 0.000 0.306 1438 V C 0.695 176.806 176.094 0.029 0.000 1.052 1438 V CA -0.654 61.661 62.300 0.025 0.000 0.885 1438 V CB 1.728 33.564 31.823 0.021 0.000 0.999 1438 V HN 0.597 nan 8.190 nan 0.000 0.424 1439 c N 4.882 123.508 118.600 0.043 0.000 2.624 1439 c HA 0.292 4.862 4.570 0.001 0.000 0.397 1439 c C 0.036 174.163 174.090 0.062 0.000 1.331 1439 c CA -0.276 56.088 56.329 0.058 0.000 1.716 1439 c CB -1.281 41.270 42.510 0.068 0.000 2.452 1439 c HN 0.837 nan 8.230 nan 0.000 0.586 1440 D N 5.480 125.919 120.400 0.065 0.000 2.414 1440 D HA 0.125 4.765 4.640 0.001 0.000 0.232 1440 D C 0.720 177.087 176.300 0.111 0.000 1.070 1440 D CA -0.255 53.799 54.000 0.089 0.000 0.839 1440 D CB 1.303 42.144 40.800 0.068 0.000 1.079 1440 D HN 0.649 nan 8.370 nan 0.000 0.521 1441 E N 1.412 121.678 120.200 0.111 0.000 2.268 1441 E HA -0.115 4.235 4.350 0.001 0.000 0.195 1441 E C 1.731 178.394 176.600 0.105 0.000 0.995 1441 E CA 0.286 56.750 56.400 0.106 0.000 0.836 1441 E CB 0.183 29.935 29.700 0.087 0.000 0.763 1441 E HN 0.512 nan 8.360 nan 0.000 0.491 1442 A N 0.152 123.046 122.820 0.123 0.000 2.125 1442 A HA -0.133 4.188 4.320 0.001 0.000 0.219 1442 A C 2.067 179.719 177.584 0.113 0.000 1.156 1442 A CA 0.895 53.002 52.037 0.116 0.000 0.671 1442 A CB -0.249 18.836 19.000 0.141 0.000 0.794 1442 A HN 0.303 nan 8.150 nan 0.000 0.459 1443 c N -0.619 118.044 118.600 0.106 0.000 3.243 1443 c HA 0.253 4.824 4.570 0.001 0.000 0.286 1443 c C 0.927 175.024 174.090 0.011 0.000 1.373 1443 c CA -0.640 55.713 56.329 0.040 0.000 1.749 1443 c CB -1.473 41.047 42.510 0.018 0.000 2.313 1443 c HN 0.577 nan 8.230 nan 0.000 0.644 1444 N N 2.371 121.119 118.700 0.080 0.000 3.050 1444 N HA 0.151 4.892 4.740 0.001 0.000 0.289 1444 N C -0.422 175.173 175.510 0.142 0.000 1.209 1444 N CA 0.528 53.691 53.050 0.189 0.000 1.154 1444 N CB -0.072 38.561 38.487 0.243 0.000 1.444 1444 N HN 0.415 nan 8.380 nan 0.000 0.529 1445 S N 0.160 115.704 115.700 -0.261 0.000 2.564 1445 S HA 0.159 4.630 4.470 0.001 0.000 0.274 1445 S C 0.865 174.689 174.600 -1.293 0.000 1.124 1445 S CA -0.713 57.203 58.200 -0.472 0.000 0.869 1445 S CB 0.815 63.873 63.200 -0.237 0.000 1.105 1445 S HN 0.571 nan 8.310 nan 0.000 0.472 1446 H N 2.997 121.198 119.070 -1.447 0.000 2.353 1446 H HA -0.122 4.434 4.556 0.000 0.000 0.298 1446 H C 1.833 176.555 175.328 -1.010 0.000 1.103 1446 H CA 2.194 57.139 56.048 -1.839 0.000 1.293 1446 H CB -0.266 28.443 29.762 -1.755 0.000 1.372 1446 H HN 0.683 nan 8.280 nan 0.000 0.501 1447 A N 0.349 122.777 122.820 -0.653 0.000 1.940 1447 A HA -0.152 4.168 4.320 0.001 0.000 0.219 1447 A C 2.504 179.825 177.584 -0.439 0.000 1.176 1447 A CA 1.449 53.213 52.037 -0.455 0.000 0.631 1447 A CB -0.872 18.005 19.000 -0.205 0.000 0.814 1447 A HN 0.609 nan 8.150 nan 0.000 0.446 1448 c N -0.603 117.727 118.600 -0.451 0.000 2.693 1448 c HA 0.340 4.910 4.570 0.001 0.000 0.286 1448 c C 0.724 174.604 174.090 -0.349 0.000 1.277 1448 c CA -0.182 55.953 56.329 -0.322 0.000 1.705 1448 c CB -1.821 40.561 42.510 -0.213 0.000 1.879 1448 c HN 0.694 nan 8.230 nan 0.000 0.607 1449 Q N -0.420 119.055 119.800 -0.541 0.000 2.453 1449 Q HA -0.208 4.132 4.340 0.001 0.000 0.294 1449 Q C -0.413 175.526 176.000 -0.102 0.000 1.295 1449 Q CA 0.472 56.045 55.803 -0.383 0.000 0.853 1449 Q CB -1.308 27.319 28.738 -0.185 0.000 1.193 1449 Q HN 0.846 nan 8.270 nan 0.000 0.461 1450 W N -0.190 121.066 121.300 -0.074 0.000 6.562 1450 W HA -0.218 4.443 4.660 0.001 0.000 0.418 1450 W C 0.553 177.060 176.519 -0.019 0.000 1.645 1450 W CA 1.555 58.887 57.345 -0.021 0.000 1.086 1450 W CB -2.053 27.420 29.460 0.022 0.000 2.865 1450 W HN 0.760 nan 8.180 nan 0.000 1.517 1451 D N -0.282 120.138 120.400 0.035 0.000 2.705 1451 D HA -0.132 4.508 4.640 0.001 0.000 0.240 1451 D C 1.173 177.479 176.300 0.011 0.000 1.137 1451 D CA 2.780 56.788 54.000 0.014 0.000 0.677 1451 D CB -1.104 39.725 40.800 0.048 0.000 1.049 1451 D HN 1.058 nan 8.370 nan 0.000 0.427 1452 G N -0.487 108.305 108.800 -0.013 0.000 2.296 1452 G HA2 0.048 4.008 3.960 0.001 0.000 0.282 1452 G HA3 0.048 4.008 3.960 0.001 0.000 0.282 1452 G C 1.504 176.423 174.900 0.031 0.000 1.014 1452 G CA 1.028 46.124 45.100 -0.007 0.000 0.812 1452 G HN 1.814 nan 8.290 nan 0.000 0.508 1453 G N -1.251 107.598 108.800 0.082 0.000 2.195 1453 G HA2 -0.289 3.671 3.960 0.001 0.000 0.246 1453 G HA3 -0.289 3.671 3.960 0.001 0.000 0.246 1453 G C 0.883 175.828 174.900 0.075 0.000 0.984 1453 G CA 0.932 46.088 45.100 0.094 0.000 0.633 1453 G HN 0.604 nan 8.290 nan 0.000 0.525 1454 D N -0.181 120.259 120.400 0.066 0.000 2.221 1454 D HA -0.041 4.599 4.640 0.001 0.000 0.204 1454 D C 2.100 178.441 176.300 0.069 0.000 0.982 1454 D CA 1.551 55.584 54.000 0.054 0.000 0.857 1454 D CB -0.236 40.588 40.800 0.040 0.000 0.934 1454 D HN 0.542 nan 8.370 nan 0.000 0.475 1455 c N 0.063 118.728 118.600 0.108 0.000 2.906 1455 c HA 0.179 4.749 4.570 0.001 0.000 0.274 1455 c C 1.509 175.642 174.090 0.072 0.000 1.257 1455 c CA -0.087 56.308 56.329 0.111 0.000 1.695 1455 c CB -0.552 42.067 42.510 0.181 0.000 1.958 1455 c HN 0.241 nan 8.230 nan 0.000 0.619 1456 S N -0.286 115.452 115.700 0.064 0.000 2.902 1456 S HA 0.392 4.863 4.470 0.001 0.000 0.250 1456 S C 0.373 174.958 174.600 -0.025 0.000 1.046 1456 S CA -0.233 57.959 58.200 -0.012 0.000 1.069 1456 S CB -0.738 62.460 63.200 -0.003 0.000 0.967 1456 S HN 0.441 nan 8.310 nan 0.000 0.530 1457 L N 1.645 122.861 121.223 -0.011 0.000 3.737 1457 L HA -0.289 4.051 4.340 0.001 0.000 0.418 1457 L C 1.242 178.095 176.870 -0.028 0.000 1.216 1457 L CA 0.604 55.428 54.840 -0.027 0.000 0.915 1457 L CB -2.956 39.073 42.059 -0.050 0.000 1.834 1457 L HN 0.966 nan 8.230 nan 0.000 0.943 1458 T N -5.796 108.758 114.554 -0.001 0.000 6.974 1458 T HA -0.361 3.990 4.350 0.001 0.000 0.287 1458 T C 0.207 174.913 174.700 0.011 0.000 2.146 1458 T CA 1.481 63.585 62.100 0.007 0.000 3.451 1458 T CB -1.139 67.725 68.868 -0.006 0.000 1.630 1458 T HN 0.527 nan 8.240 nan 0.000 1.173 1459 M N 1.938 121.538 119.600 0.001 0.000 2.220 1459 M HA 0.253 4.734 4.480 0.001 0.000 0.343 1459 M C 1.446 177.793 176.300 0.078 0.000 1.470 1459 M CA -0.294 55.007 55.300 0.002 0.000 1.161 1459 M CB 0.610 33.173 32.600 -0.061 0.000 1.737 1459 M HN 0.149 nan 8.290 nan 0.000 0.464 1460 E N 3.067 123.318 120.200 0.086 0.000 2.051 1460 E HA -0.092 4.258 4.350 0.001 0.000 0.192 1460 E C -0.173 176.582 176.600 0.258 0.000 0.991 1460 E CA 1.212 57.691 56.400 0.132 0.000 0.799 1460 E CB 0.071 29.805 29.700 0.056 0.000 0.748 1460 E HN 0.671 nan 8.360 nan 0.000 0.449 1461 N N 0.242 119.071 118.700 0.214 0.000 2.675 1461 N HA 0.154 4.894 4.740 0.001 0.000 0.254 1461 N C -2.329 173.292 175.510 0.186 0.000 1.224 1461 N CA -1.012 52.239 53.050 0.336 0.000 0.777 1461 N CB 1.833 40.477 38.487 0.262 0.000 1.256 1461 N HN -0.137 nan 8.380 nan 0.000 0.531 1462 P HA -0.049 nan 4.420 nan 0.000 0.219 1462 P C 0.590 177.676 177.300 -0.357 0.000 1.146 1462 P CA 1.040 63.911 63.100 -0.382 0.000 0.808 1462 P CB 0.259 31.384 31.700 -0.958 0.000 0.779 1463 W N -1.334 120.065 121.300 0.165 0.000 3.223 1463 W HA 0.439 5.099 4.660 -0.001 0.000 0.389 1463 W C 1.529 178.176 176.519 0.214 0.000 1.118 1463 W CA -0.102 57.380 57.345 0.228 0.000 1.902 1463 W CB -0.523 29.213 29.460 0.460 0.000 1.094 1463 W HN -0.006 nan 8.180 nan 0.000 0.666 1464 A N 1.347 124.344 122.820 0.294 0.000 1.940 1464 A HA -0.238 4.083 4.320 0.001 0.000 0.219 1464 A C 1.764 179.447 177.584 0.165 0.000 1.176 1464 A CA 1.627 53.795 52.037 0.219 0.000 0.631 1464 A CB -0.470 18.612 19.000 0.136 0.000 0.814 1464 A HN 0.151 nan 8.150 nan 0.000 0.446 1465 N N -1.140 117.632 118.700 0.120 0.000 2.336 1465 N HA 0.024 4.764 4.740 0.001 0.000 0.189 1465 N C 0.087 175.651 175.510 0.090 0.000 1.113 1465 N CA 0.236 53.333 53.050 0.080 0.000 0.858 1465 N CB -0.414 38.093 38.487 0.032 0.000 0.970 1465 N HN 0.458 nan 8.380 nan 0.000 0.471 1466 c N 1.221 119.914 118.600 0.155 0.000 2.482 1466 c HA 0.314 4.884 4.570 0.001 0.000 0.378 1466 c C 1.337 175.490 174.090 0.104 0.000 1.284 1466 c CA -0.273 56.143 56.329 0.145 0.000 1.826 1466 c CB -0.818 41.858 42.510 0.276 0.000 2.473 1466 c HN 0.243 nan 8.230 nan 0.000 0.562 1467 S N 3.350 119.079 115.700 0.047 0.000 2.583 1467 S HA 0.096 4.566 4.470 0.001 0.000 0.239 1467 S C 0.544 175.137 174.600 -0.012 0.000 0.966 1467 S CA -0.033 58.181 58.200 0.024 0.000 0.973 1467 S CB -0.093 63.118 63.200 0.018 0.000 0.794 1467 S HN 0.906 nan 8.310 nan 0.000 0.463 1468 S N 3.161 118.840 115.700 -0.035 0.000 2.564 1468 S HA 0.187 4.658 4.470 0.001 0.000 0.278 1468 S C -1.168 173.360 174.600 -0.121 0.000 1.333 1468 S CA -1.260 56.884 58.200 -0.093 0.000 1.048 1468 S CB 0.704 63.821 63.200 -0.138 0.000 0.900 1468 S HN 0.186 nan 8.310 nan 0.000 0.505 1469 P HA 0.052 nan 4.420 nan 0.000 0.230 1469 P C -0.099 177.085 177.300 -0.193 0.000 1.158 1469 P CA 0.564 63.588 63.100 -0.126 0.000 0.769 1469 P CB 0.014 31.652 31.700 -0.104 0.000 0.807 1470 L N 2.151 123.198 121.223 -0.293 0.000 2.334 1470 L HA 0.319 4.660 4.340 0.001 0.000 0.277 1470 L C -1.920 174.635 176.870 -0.525 0.000 1.075 1470 L CA -2.450 52.132 54.840 -0.430 0.000 0.804 1470 L CB 0.818 42.428 42.059 -0.748 0.000 1.174 1470 L HN -0.226 nan 8.230 nan 0.000 0.438 1471 P HA 0.071 nan 4.420 nan 0.000 0.263 1471 P C 0.499 177.002 177.300 -1.329 0.000 1.601 1471 P CA -0.193 62.092 63.100 -1.360 0.000 1.161 1471 P CB 0.252 31.279 31.700 -1.121 0.000 1.730 1472 c N 1.133 119.057 118.600 -1.127 0.000 2.419 1472 c HA -0.101 4.470 4.570 0.001 0.000 0.283 1472 c C 2.283 175.958 174.090 -0.691 0.000 1.373 1472 c CA 0.315 56.251 56.329 -0.654 0.000 1.781 1472 c CB -1.766 40.535 42.510 -0.348 0.000 1.886 1472 c HN 0.692 nan 8.230 nan 0.000 0.520 1473 W N 1.172 121.866 121.300 -1.009 0.000 2.421 1473 W HA -0.004 4.655 4.660 -0.001 0.000 0.270 1473 W C 1.292 177.624 176.519 -0.312 0.000 1.233 1473 W CA 1.092 57.834 57.345 -1.005 0.000 1.226 1473 W CB -0.916 27.926 29.460 -1.029 0.000 1.121 1473 W HN 0.150 nan 8.180 nan 0.000 0.579 1474 D N -0.621 119.563 120.400 -0.360 0.000 2.349 1474 D HA -0.051 4.589 4.640 0.001 0.000 0.215 1474 D C 0.487 176.585 176.300 -0.336 0.000 1.016 1474 D CA 0.737 54.597 54.000 -0.233 0.000 0.870 1474 D CB -0.311 40.295 40.800 -0.324 0.000 0.917 1474 D HN 0.290 nan 8.370 nan 0.000 0.524 1475 Y N -0.022 120.148 120.300 -0.217 0.000 2.607 1475 Y HA 0.325 4.875 4.550 0.001 0.000 0.266 1475 Y C 0.545 176.405 175.900 -0.066 0.000 1.178 1475 Y CA -0.389 57.628 58.100 -0.138 0.000 1.226 1475 Y CB 0.056 38.415 38.460 -0.168 0.000 1.144 1475 Y HN -0.177 nan 8.280 nan 0.000 0.528 1476 I N 2.443 123.040 120.570 0.046 0.000 2.349 1476 I HA 0.017 4.187 4.170 0.001 0.000 0.302 1476 I C 0.063 176.189 176.117 0.015 0.000 1.180 1476 I CA 0.283 61.614 61.300 0.053 0.000 1.405 1476 I CB -0.156 37.885 38.000 0.069 0.000 1.474 1476 I HN 0.302 nan 8.210 nan 0.000 0.632 1477 N N 4.080 122.792 118.700 0.020 0.000 2.167 1477 N HA -0.012 4.729 4.740 0.001 0.000 0.234 1477 N C 0.426 175.944 175.510 0.014 0.000 1.312 1477 N CA -0.442 52.607 53.050 -0.002 0.000 0.861 1477 N CB -0.194 38.273 38.487 -0.033 0.000 1.217 1477 N HN 0.479 nan 8.380 nan 0.000 0.504 1478 N N -0.484 118.233 118.700 0.029 0.000 2.741 1478 N HA -0.260 4.481 4.740 0.001 0.000 0.250 1478 N C -0.844 174.687 175.510 0.034 0.000 1.115 1478 N CA 1.330 54.400 53.050 0.033 0.000 0.724 1478 N CB -1.022 37.479 38.487 0.024 0.000 1.090 1478 N HN 0.811 nan 8.380 nan 0.000 0.558 1479 Q N -0.169 119.656 119.800 0.041 0.000 2.345 1479 Q HA 0.457 4.797 4.340 0.001 0.000 0.275 1479 Q C -0.308 175.723 176.000 0.052 0.000 1.063 1479 Q CA 0.040 55.868 55.803 0.041 0.000 0.819 1479 Q CB 1.185 29.946 28.738 0.037 0.000 1.356 1479 Q HN 0.471 nan 8.270 nan 0.000 0.418 1480 c N 2.955 121.580 118.600 0.041 0.000 2.627 1480 c HA 0.470 5.040 4.570 0.001 0.000 0.404 1480 c C -0.797 173.312 174.090 0.031 0.000 1.340 1480 c CA 0.045 56.395 56.329 0.036 0.000 1.758 1480 c CB -1.165 41.361 42.510 0.027 0.000 2.501 1480 c HN 0.716 nan 8.230 nan 0.000 0.588 1481 D N 5.424 125.837 120.400 0.021 0.000 2.453 1481 D HA 0.128 4.768 4.640 0.001 0.000 0.238 1481 D C 0.655 176.923 176.300 -0.053 0.000 1.088 1481 D CA -0.292 53.691 54.000 -0.027 0.000 0.854 1481 D CB 1.352 42.117 40.800 -0.059 0.000 1.076 1481 D HN 0.656 nan 8.370 nan 0.000 0.533 1482 E N 1.299 121.471 120.200 -0.047 0.000 2.204 1482 E HA -0.084 4.266 4.350 0.001 0.000 0.194 1482 E C 1.926 178.491 176.600 -0.058 0.000 0.989 1482 E CA 0.418 56.798 56.400 -0.032 0.000 0.824 1482 E CB 0.294 29.982 29.700 -0.020 0.000 0.756 1482 E HN 0.427 nan 8.360 nan 0.000 0.477 1483 L N -0.237 120.920 121.223 -0.111 0.000 2.265 1483 L HA -0.150 4.191 4.340 0.001 0.000 0.215 1483 L C 1.961 178.746 176.870 -0.141 0.000 1.117 1483 L CA 1.029 55.784 54.840 -0.141 0.000 0.782 1483 L CB -1.002 40.928 42.059 -0.214 0.000 0.914 1483 L HN 0.186 nan 8.230 nan 0.000 0.441 1484 c N -1.037 117.481 118.600 -0.136 0.000 3.038 1484 c HA 0.194 4.764 4.570 0.001 0.000 0.279 1484 c C 1.545 175.620 174.090 -0.025 0.000 1.276 1484 c CA -0.683 55.591 56.329 -0.091 0.000 1.697 1484 c CB -0.894 41.550 42.510 -0.111 0.000 2.032 1484 c HN 0.418 nan 8.230 nan 0.000 0.636 1485 N N 2.651 121.349 118.700 -0.003 0.000 3.303 1485 N HA 0.068 4.809 4.740 0.001 0.000 0.304 1485 N C 0.104 175.667 175.510 0.088 0.000 1.302 1485 N CA 0.340 53.432 53.050 0.071 0.000 1.213 1485 N CB -0.090 38.444 38.487 0.078 0.000 1.481 1485 N HN 0.647 nan 8.380 nan 0.000 0.546 1486 T N -4.162 110.370 114.554 -0.038 0.000 2.901 1486 T HA 0.239 4.589 4.350 0.001 0.000 0.293 1486 T C 0.940 175.279 174.700 -0.602 0.000 1.084 1486 T CA -0.729 61.282 62.100 -0.148 0.000 1.008 1486 T CB 1.079 69.893 68.868 -0.091 0.000 1.170 1486 T HN -0.146 nan 8.240 nan 0.000 0.509 1487 V N 1.327 120.766 119.914 -0.792 0.000 2.332 1487 V HA -0.146 3.975 4.120 0.001 0.000 0.248 1487 V C 2.578 178.388 176.094 -0.474 0.000 1.055 1487 V CA 2.560 64.210 62.300 -1.084 0.000 1.038 1487 V CB -0.843 30.706 31.823 -0.456 0.000 0.651 1487 V HN 0.973 nan 8.190 nan 0.000 0.450 1488 E N -0.975 119.080 120.200 -0.242 0.000 2.274 1488 E HA -0.160 4.190 4.350 0.001 0.000 0.194 1488 E C 1.862 178.422 176.600 -0.067 0.000 0.996 1488 E CA 1.468 57.802 56.400 -0.111 0.000 0.840 1488 E CB -0.903 28.773 29.700 -0.041 0.000 0.772 1488 E HN 0.687 nan 8.360 nan 0.000 0.491 1489 c N 1.280 119.833 118.600 -0.078 0.000 2.754 1489 c HA 0.348 4.918 4.570 0.001 0.000 0.276 1489 c C 1.111 175.225 174.090 0.040 0.000 1.264 1489 c CA -0.394 55.988 56.329 0.088 0.000 1.700 1489 c CB -1.368 41.178 42.510 0.060 0.000 1.885 1489 c HN 0.481 nan 8.230 nan 0.000 0.607 1490 L N -1.354 119.755 121.223 -0.190 0.000 3.898 1490 L HA -0.229 4.111 4.340 0.001 0.000 0.407 1490 L C 0.379 177.136 176.870 -0.188 0.000 1.207 1490 L CA -0.068 54.653 54.840 -0.198 0.000 0.931 1490 L CB -2.902 39.057 42.059 -0.165 0.000 2.014 1490 L HN 0.433 nan 8.230 nan 0.000 0.858 1491 F N -0.945 118.915 119.950 -0.149 0.000 3.090 1491 F HA -0.272 4.255 4.527 -0.000 0.000 0.282 1491 F C 1.204 176.890 175.800 -0.191 0.000 0.923 1491 F CA 1.299 59.170 58.000 -0.216 0.000 0.977 1491 F CB -1.524 37.229 39.000 -0.412 0.000 0.954 1491 F HN 0.590 nan 8.300 nan 0.000 0.695 1492 D N 0.790 121.213 120.400 0.038 0.000 2.692 1492 D HA -0.316 4.324 4.640 0.001 0.000 0.233 1492 D C 0.502 176.824 176.300 0.037 0.000 1.172 1492 D CA 1.748 55.783 54.000 0.058 0.000 0.636 1492 D CB -1.064 39.763 40.800 0.046 0.000 1.028 1492 D HN 0.691 nan 8.370 nan 0.000 0.419 1493 N N -0.221 118.468 118.700 -0.019 0.000 2.714 1493 N HA -0.300 4.441 4.740 0.001 0.000 0.250 1493 N C 0.055 175.575 175.510 0.017 0.000 1.117 1493 N CA 1.323 54.361 53.050 -0.019 0.000 0.719 1493 N CB -1.653 36.880 38.487 0.075 0.000 1.081 1493 N HN 0.546 nan 8.380 nan 0.000 0.557 1494 F N -2.571 117.400 119.950 0.036 0.000 3.093 1494 F HA -0.301 4.225 4.527 -0.001 0.000 0.287 1494 F C 1.057 176.821 175.800 -0.059 0.000 0.882 1494 F CA 1.005 58.924 58.000 -0.135 0.000 1.063 1494 F CB -1.470 37.321 39.000 -0.348 0.000 1.097 1494 F HN 0.395 nan 8.300 nan 0.000 0.604 1495 E N -1.174 119.094 120.200 0.113 0.000 2.489 1495 E HA 0.067 4.417 4.350 0.001 0.000 0.193 1495 E C 0.855 177.490 176.600 0.058 0.000 1.057 1495 E CA 0.303 56.755 56.400 0.085 0.000 0.866 1495 E CB 0.127 29.871 29.700 0.074 0.000 0.916 1495 E HN 0.485 nan 8.360 nan 0.000 0.500 1496 c N 1.606 120.234 118.600 0.046 0.000 2.469 1496 c HA 0.219 4.789 4.570 0.001 0.000 0.298 1496 c C 1.090 175.181 174.090 0.002 0.000 1.436 1496 c CA -0.454 55.891 56.329 0.026 0.000 1.783 1496 c CB -0.492 42.036 42.510 0.030 0.000 2.726 1496 c HN 0.309 nan 8.230 nan 0.000 0.541 1497 Q N 0.091 119.896 119.800 0.007 0.000 2.247 1497 Q HA 0.225 4.566 4.340 0.001 0.000 0.211 1497 Q C 1.795 177.805 176.000 0.016 0.000 0.861 1497 Q CA 0.762 56.562 55.803 -0.005 0.000 0.949 1497 Q CB 0.336 29.069 28.738 -0.009 0.000 1.115 1497 Q HN 0.729 nan 8.270 nan 0.000 0.507 1498 G N 2.062 110.873 108.800 0.019 0.000 3.434 1498 G HA2 -0.511 3.450 3.960 0.001 0.000 0.343 1498 G HA3 -0.511 3.450 3.960 0.001 0.000 0.343 1498 G C 0.670 175.578 174.900 0.014 0.000 1.240 1498 G CA 0.664 45.774 45.100 0.016 0.000 0.996 1498 G HN 0.643 nan 8.290 nan 0.000 0.650 1499 N N 0.876 119.581 118.700 0.008 0.000 2.416 1499 N HA 0.452 5.192 4.740 0.001 0.000 0.291 1499 N C 0.602 176.111 175.510 -0.001 0.000 1.257 1499 N CA 1.483 54.532 53.050 -0.001 0.000 1.043 1499 N CB 0.010 38.492 38.487 -0.008 0.000 1.441 1499 N HN 1.273 nan 8.380 nan 0.000 0.490 1500 S N 0.332 116.035 115.700 0.005 0.000 3.530 1500 S HA 0.444 4.915 4.470 0.001 0.000 0.279 1500 S C 0.647 175.239 174.600 -0.014 0.000 1.280 1500 S CA 0.026 58.233 58.200 0.012 0.000 0.946 1500 S CB -0.943 62.275 63.200 0.029 0.000 1.501 1500 S HN 1.015 nan 8.310 nan 0.000 0.498 1501 K N 1.638 122.014 120.400 -0.040 0.000 2.098 1501 K HA 0.656 4.976 4.320 0.001 0.000 0.261 1501 K C 0.377 176.923 176.600 -0.090 0.000 0.987 1501 K CA -0.411 55.835 56.287 -0.068 0.000 0.916 1501 K CB 0.517 32.965 32.500 -0.086 0.000 1.039 1501 K HN 0.681 nan 8.250 nan 0.000 0.455 1502 T N -3.097 111.402 114.554 -0.093 0.000 2.949 1502 T HA 0.389 4.739 4.350 0.001 0.000 0.287 1502 T C 0.187 174.814 174.700 -0.122 0.000 1.034 1502 T CA -0.670 61.370 62.100 -0.101 0.000 1.018 1502 T CB 1.292 70.117 68.868 -0.072 0.000 1.135 1502 T HN 0.796 nan 8.240 nan 0.000 0.532 1503 c N 2.712 121.243 118.600 -0.115 0.000 2.663 1503 c HA 0.254 4.825 4.570 0.001 0.000 0.398 1503 c C 2.071 176.089 174.090 -0.119 0.000 1.356 1503 c CA -0.252 56.014 56.329 -0.106 0.000 1.629 1503 c CB -1.551 40.920 42.510 -0.065 0.000 2.402 1503 c HN 1.107 nan 8.230 nan 0.000 0.598 1504 K N 3.492 123.769 120.400 -0.205 0.000 2.020 1504 K HA -0.159 4.162 4.320 0.001 0.000 0.212 1504 K C -0.048 176.299 176.600 -0.422 0.000 1.050 1504 K CA 1.905 57.958 56.287 -0.390 0.000 0.929 1504 K CB -0.116 32.010 32.500 -0.623 0.000 0.714 1504 K HN 0.838 nan 8.250 nan 0.000 0.443 1505 Y N 1.027 121.334 120.300 0.011 0.000 2.845 1505 Y HA 0.094 4.644 4.550 -0.001 0.000 0.385 1505 Y C 0.581 176.537 175.900 0.093 0.000 1.133 1505 Y CA -0.691 57.438 58.100 0.049 0.000 1.660 1505 Y CB 0.208 38.695 38.460 0.046 0.000 1.683 1505 Y HN 0.186 nan 8.280 nan 0.000 0.503 1506 D N 0.936 121.415 120.400 0.130 0.000 2.123 1506 D HA -0.208 4.432 4.640 0.001 0.000 0.196 1506 D C 2.207 178.580 176.300 0.122 0.000 0.992 1506 D CA 1.599 55.653 54.000 0.090 0.000 0.833 1506 D CB 0.365 41.180 40.800 0.025 0.000 0.954 1506 D HN 0.382 nan 8.370 nan 0.000 0.455 1507 K N -1.157 119.329 120.400 0.144 0.000 1.985 1507 K HA -0.240 4.081 4.320 0.001 0.000 0.210 1507 K C 2.265 178.986 176.600 0.203 0.000 1.047 1507 K CA 1.287 57.660 56.287 0.144 0.000 0.932 1507 K CB -0.528 32.053 32.500 0.135 0.000 0.716 1507 K HN 0.217 nan 8.250 nan 0.000 0.439 1508 Y N 1.144 121.524 120.300 0.133 0.000 2.128 1508 Y HA -0.336 4.213 4.550 -0.001 0.000 0.284 1508 Y C 2.258 178.291 175.900 0.221 0.000 1.154 1508 Y CA 1.880 60.066 58.100 0.143 0.000 1.149 1508 Y CB -0.515 37.950 38.460 0.008 0.000 0.976 1508 Y HN 0.221 nan 8.280 nan 0.000 0.505 1509 c N 0.027 118.779 118.600 0.253 0.000 2.446 1509 c HA -0.049 4.521 4.570 0.001 0.000 0.277 1509 c C 3.050 177.238 174.090 0.164 0.000 1.275 1509 c CA 0.926 57.368 56.329 0.188 0.000 1.727 1509 c CB -1.733 40.912 42.510 0.225 0.000 2.010 1509 c HN 0.744 nan 8.230 nan 0.000 0.486 1510 A N 0.945 123.834 122.820 0.115 0.000 1.883 1510 A HA -0.235 4.085 4.320 0.001 0.000 0.217 1510 A C 1.707 179.342 177.584 0.085 0.000 1.186 1510 A CA 2.325 54.399 52.037 0.062 0.000 0.624 1510 A CB -0.646 18.365 19.000 0.018 0.000 0.822 1510 A HN 0.525 nan 8.150 nan 0.000 0.444 1511 D N -1.312 119.123 120.400 0.057 0.000 2.264 1511 D HA -0.052 4.588 4.640 0.001 0.000 0.208 1511 D C 0.957 177.134 176.300 -0.204 0.000 0.966 1511 D CA 1.131 55.097 54.000 -0.056 0.000 0.864 1511 D CB -0.248 40.498 40.800 -0.089 0.000 0.933 1511 D HN 0.691 nan 8.370 nan 0.000 0.499 1512 H N -1.758 117.242 119.070 -0.117 0.000 2.594 1512 H HA 0.210 4.765 4.556 -0.001 0.000 0.279 1512 H C -0.312 175.033 175.328 0.029 0.000 1.042 1512 H CA -0.552 55.423 56.048 -0.122 0.000 1.177 1512 H CB -0.126 29.428 29.762 -0.346 0.000 1.524 1512 H HN 0.004 nan 8.280 nan 0.000 0.537 1513 F N 2.388 122.355 119.950 0.028 0.000 2.504 1513 F HA 0.113 4.643 4.527 0.005 0.000 0.369 1513 F C 0.855 176.673 175.800 0.030 0.000 1.082 1513 F CA -0.284 57.740 58.000 0.040 0.000 1.216 1513 F CB 0.321 39.342 39.000 0.035 0.000 1.108 1513 F HN -0.006 nan 8.300 nan 0.000 0.554 1514 K N 3.975 124.082 120.400 -0.488 0.000 3.257 1514 K HA -0.227 4.093 4.320 0.001 0.000 0.270 1514 K C -0.332 176.207 176.600 -0.102 0.000 0.984 1514 K CA 0.996 57.071 56.287 -0.355 0.000 0.739 1514 K CB -1.110 31.130 32.500 -0.433 0.000 1.351 1514 K HN 0.869 nan 8.250 nan 0.000 0.463 1515 D N -0.338 120.032 120.400 -0.049 0.000 2.462 1515 D HA 0.063 4.703 4.640 0.001 0.000 0.221 1515 D C -0.038 176.274 176.300 0.020 0.000 1.173 1515 D CA -0.290 53.703 54.000 -0.012 0.000 0.831 1515 D CB 0.079 40.865 40.800 -0.024 0.000 1.001 1515 D HN 0.322 nan 8.370 nan 0.000 0.499 1516 N N 0.279 118.983 118.700 0.007 0.000 2.741 1516 N HA -0.254 4.486 4.740 0.001 0.000 0.250 1516 N C -1.045 174.518 175.510 0.089 0.000 1.115 1516 N CA 0.937 54.001 53.050 0.023 0.000 0.724 1516 N CB -2.083 36.414 38.487 0.016 0.000 1.090 1516 N HN 0.701 nan 8.380 nan 0.000 0.558 1517 H N -0.949 118.116 119.070 -0.007 0.000 2.877 1517 H HA 0.410 4.966 4.556 0.000 0.000 0.347 1517 H C -0.582 174.760 175.328 0.023 0.000 1.042 1517 H CA -0.531 55.526 56.048 0.016 0.000 1.276 1517 H CB 1.098 30.882 29.762 0.037 0.000 1.681 1517 H HN 0.252 nan 8.280 nan 0.000 0.521 1518 c N 6.337 124.741 118.600 -0.327 0.000 2.619 1518 c HA 0.253 4.823 4.570 0.001 0.000 0.389 1518 c C -0.383 173.666 174.090 -0.069 0.000 1.314 1518 c CA -0.393 55.840 56.329 -0.161 0.000 1.678 1518 c CB -1.701 40.716 42.510 -0.156 0.000 2.398 1518 c HN 0.756 nan 8.230 nan 0.000 0.582 1519 N N 5.591 124.344 118.700 0.088 0.000 2.462 1519 N HA 0.080 4.821 4.740 0.001 0.000 0.242 1519 N C 0.701 176.278 175.510 0.111 0.000 1.010 1519 N CA -0.308 52.835 53.050 0.155 0.000 0.939 1519 N CB 1.462 40.068 38.487 0.199 0.000 1.127 1519 N HN 0.741 nan 8.380 nan 0.000 0.509 1520 Q N 1.554 121.401 119.800 0.078 0.000 2.124 1520 Q HA -0.060 4.281 4.340 0.001 0.000 0.202 1520 Q C 1.814 177.858 176.000 0.075 0.000 0.977 1520 Q CA 1.024 56.863 55.803 0.060 0.000 0.850 1520 Q CB -0.352 28.407 28.738 0.035 0.000 0.901 1520 Q HN 0.746 nan 8.270 nan 0.000 0.429 1521 G N -0.680 108.172 108.800 0.086 0.000 2.586 1521 G HA2 -0.169 3.791 3.960 0.001 0.000 0.215 1521 G HA3 -0.169 3.791 3.960 0.001 0.000 0.215 1521 G C 1.138 176.139 174.900 0.170 0.000 1.128 1521 G CA 0.880 46.053 45.100 0.122 0.000 0.774 1521 G HN 0.390 nan 8.290 nan 0.000 0.543 1522 c N -0.328 118.363 118.600 0.151 0.000 3.183 1522 c HA 0.274 4.844 4.570 0.001 0.000 0.285 1522 c C 1.038 175.169 174.090 0.069 0.000 1.313 1522 c CA -1.169 55.242 56.329 0.136 0.000 1.711 1522 c CB -0.785 41.835 42.510 0.185 0.000 2.135 1522 c HN 0.362 nan 8.230 nan 0.000 0.651 1523 N N 2.817 121.554 118.700 0.063 0.000 3.245 1523 N HA 0.171 4.911 4.740 0.001 0.000 0.296 1523 N C -0.202 175.291 175.510 -0.027 0.000 1.254 1523 N CA 0.375 53.470 53.050 0.075 0.000 1.190 1523 N CB -0.062 38.492 38.487 0.111 0.000 1.460 1523 N HN 0.655 nan 8.380 nan 0.000 0.538 1524 S N -0.815 114.714 115.700 -0.285 0.000 2.596 1524 S HA 0.257 4.727 4.470 0.001 0.000 0.270 1524 S C 0.799 174.692 174.600 -1.178 0.000 1.155 1524 S CA -0.858 57.013 58.200 -0.548 0.000 0.827 1524 S CB 1.444 64.473 63.200 -0.285 0.000 1.130 1524 S HN 0.262 nan 8.310 nan 0.000 0.467 1525 E N 0.800 120.167 120.200 -1.387 0.000 2.086 1525 E HA -0.281 4.069 4.350 0.001 0.000 0.200 1525 E C 1.180 177.230 176.600 -0.916 0.000 1.012 1525 E CA 2.297 57.721 56.400 -1.626 0.000 0.812 1525 E CB -0.253 28.985 29.700 -0.771 0.000 0.743 1525 E HN 0.770 nan 8.360 nan 0.000 0.453 1526 E N -0.512 119.349 120.200 -0.565 0.000 2.204 1526 E HA -0.148 4.203 4.350 0.001 0.000 0.195 1526 E C 1.560 177.980 176.600 -0.300 0.000 0.990 1526 E CA 1.155 57.325 56.400 -0.384 0.000 0.821 1526 E CB -0.127 29.417 29.700 -0.260 0.000 0.750 1526 E HN 0.273 nan 8.360 nan 0.000 0.477 1527 c N 0.259 118.682 118.600 -0.295 0.000 2.688 1527 c HA 0.497 5.068 4.570 0.001 0.000 0.297 1527 c C 1.445 175.516 174.090 -0.033 0.000 1.308 1527 c CA -0.155 56.099 56.329 -0.125 0.000 1.726 1527 c CB -1.010 41.476 42.510 -0.040 0.000 1.982 1527 c HN 0.615 nan 8.230 nan 0.000 0.604 1528 G N 0.746 109.454 108.800 -0.154 0.000 2.283 1528 G HA2 -0.283 3.678 3.960 0.001 0.000 0.280 1528 G HA3 -0.283 3.678 3.960 0.001 0.000 0.280 1528 G C 0.303 175.432 174.900 0.382 0.000 1.029 1528 G CA 0.205 45.393 45.100 0.147 0.000 0.840 1528 G HN 0.724 nan 8.290 nan 0.000 0.505 1529 W N -1.424 119.922 121.300 0.077 0.000 6.170 1529 W HA -0.221 4.441 4.660 0.003 0.000 0.394 1529 W C 0.770 177.299 176.519 0.015 0.000 1.480 1529 W CA 1.476 58.841 57.345 0.034 0.000 1.027 1529 W CB -1.932 27.527 29.460 -0.001 0.000 2.638 1529 W HN 0.922 nan 8.180 nan 0.000 1.547 1530 D N -0.438 120.082 120.400 0.199 0.000 2.911 1530 D HA -0.183 4.457 4.640 0.001 0.000 0.227 1530 D C 1.220 177.393 176.300 -0.211 0.000 1.164 1530 D CA 2.944 57.000 54.000 0.094 0.000 0.782 1530 D CB -1.144 39.705 40.800 0.082 0.000 1.094 1530 D HN 0.990 nan 8.370 nan 0.000 0.425 1531 G N -0.542 108.035 108.800 -0.372 0.000 2.225 1531 G HA2 -0.277 3.684 3.960 0.001 0.000 0.267 1531 G HA3 -0.277 3.684 3.960 0.001 0.000 0.267 1531 G C 1.039 175.740 174.900 -0.331 0.000 1.024 1531 G CA 0.355 44.949 45.100 -0.843 0.000 0.784 1531 G HN 1.371 nan 8.290 nan 0.000 0.507 1532 L N -2.618 118.543 121.223 -0.102 0.000 4.759 1532 L HA -0.240 4.100 4.340 0.001 0.000 0.419 1532 L C 1.539 178.365 176.870 -0.073 0.000 1.093 1532 L CA 1.016 55.818 54.840 -0.063 0.000 1.037 1532 L CB -1.526 40.488 42.059 -0.076 0.000 2.095 1532 L HN 0.326 nan 8.230 nan 0.000 0.739 1533 D N -0.085 120.263 120.400 -0.086 0.000 2.218 1533 D HA -0.068 4.573 4.640 0.001 0.000 0.204 1533 D C 1.669 177.942 176.300 -0.045 0.000 0.976 1533 D CA 1.706 55.668 54.000 -0.064 0.000 0.853 1533 D CB -0.045 40.725 40.800 -0.050 0.000 0.939 1533 D HN 0.608 nan 8.370 nan 0.000 0.481 1534 c N 0.051 118.639 118.600 -0.019 0.000 2.791 1534 c HA 0.512 5.082 4.570 0.001 0.000 0.270 1534 c C 1.630 175.709 174.090 -0.019 0.000 1.257 1534 c CA -0.274 56.046 56.329 -0.014 0.000 1.699 1534 c CB -0.717 41.808 42.510 0.025 0.000 1.904 1534 c HN 0.243 nan 8.230 nan 0.000 0.603 1535 A N -0.229 122.571 122.820 -0.033 0.000 2.616 1535 A HA 0.651 4.971 4.320 0.001 0.000 0.294 1535 A C 1.624 179.178 177.584 -0.051 0.000 1.091 1535 A CA 0.625 52.633 52.037 -0.048 0.000 0.971 1535 A CB -0.237 18.719 19.000 -0.073 0.000 1.222 1535 A HN 0.342 nan 8.150 nan 0.000 0.521 1536 A N -0.030 122.763 122.820 -0.045 0.000 2.015 1536 A HA -0.064 4.256 4.320 0.001 0.000 0.219 1536 A C 1.147 178.709 177.584 -0.036 0.000 1.163 1536 A CA 1.668 53.680 52.037 -0.042 0.000 0.646 1536 A CB -0.142 18.835 19.000 -0.039 0.000 0.806 1536 A HN 0.344 nan 8.150 nan 0.000 0.448 1537 D N -0.839 119.540 120.400 -0.035 0.000 2.342 1537 D HA 0.082 4.723 4.640 0.001 0.000 0.221 1537 D C 0.449 176.730 176.300 -0.033 0.000 1.101 1537 D CA 0.132 54.113 54.000 -0.030 0.000 0.837 1537 D CB 0.100 40.884 40.800 -0.027 0.000 0.938 1537 D HN 0.638 nan 8.370 nan 0.000 0.508 1538 Q N 1.648 121.424 119.800 -0.041 0.000 2.257 1538 Q HA 0.321 4.661 4.340 0.001 0.000 0.255 1538 Q C -2.544 173.428 176.000 -0.046 0.000 0.920 1538 Q CA -1.976 53.799 55.803 -0.046 0.000 0.927 1538 Q CB 1.646 30.348 28.738 -0.060 0.000 1.229 1538 Q HN -0.183 nan 8.270 nan 0.000 0.433 1539 P HA -0.123 nan 4.420 nan 0.000 0.265 1539 P C -0.962 176.312 177.300 -0.043 0.000 1.187 1539 P CA 0.342 63.421 63.100 -0.036 0.000 0.766 1539 P CB 0.323 32.004 31.700 -0.032 0.000 0.820 1540 E N 2.022 122.200 120.200 -0.036 0.000 2.398 1540 E HA 0.036 4.386 4.350 0.001 0.000 0.263 1540 E C -0.264 176.315 176.600 -0.035 0.000 1.046 1540 E CA -0.410 55.968 56.400 -0.037 0.000 0.908 1540 E CB 0.253 29.939 29.700 -0.024 0.000 0.963 1540 E HN 0.183 nan 8.360 nan 0.000 0.431 1541 N N 4.438 123.113 118.700 -0.042 0.000 2.790 1541 N HA 0.186 4.926 4.740 0.001 0.000 0.256 1541 N C -1.386 174.111 175.510 -0.021 0.000 1.409 1541 N CA -0.431 52.597 53.050 -0.036 0.000 0.799 1541 N CB 0.226 38.678 38.487 -0.058 0.000 1.170 1541 N HN 0.536 nan 8.380 nan 0.000 0.507 1542 L N 1.271 122.491 121.223 -0.005 0.000 2.380 1542 L HA 0.485 4.826 4.340 0.001 0.000 0.273 1542 L C 1.148 178.034 176.870 0.027 0.000 1.138 1542 L CA -0.757 54.090 54.840 0.012 0.000 0.832 1542 L CB 0.817 42.886 42.059 0.017 0.000 1.124 1542 L HN 0.307 nan 8.230 nan 0.000 0.454 1543 A N 2.989 125.837 122.820 0.046 0.000 2.445 1543 A HA 0.074 4.394 4.320 0.001 0.000 0.242 1543 A C 0.282 177.897 177.584 0.052 0.000 1.075 1543 A CA -0.241 51.837 52.037 0.067 0.000 0.777 1543 A CB 0.188 19.250 19.000 0.104 0.000 1.013 1543 A HN 0.792 nan 8.150 nan 0.000 0.493 1544 E N 0.572 120.802 120.200 0.052 0.000 2.344 1544 E HA 0.417 4.768 4.350 0.001 0.000 0.270 1544 E C 0.616 177.239 176.600 0.038 0.000 1.021 1544 E CA 1.096 57.520 56.400 0.041 0.000 0.887 1544 E CB 0.279 30.001 29.700 0.038 0.000 0.997 1544 E HN 1.472 nan 8.360 nan 0.000 0.429 1545 G N 2.704 111.526 108.800 0.036 0.000 2.592 1545 G HA2 -0.151 3.810 3.960 0.001 0.000 0.684 1545 G HA3 -0.151 3.810 3.960 0.001 0.000 0.684 1545 G C -0.796 174.131 174.900 0.045 0.000 1.291 1545 G CA -0.414 44.707 45.100 0.036 0.000 0.891 1545 G HN 0.570 nan 8.290 nan 0.000 0.544 1546 T N 0.553 115.139 114.554 0.053 0.000 2.886 1546 T HA 0.619 4.969 4.350 0.001 0.000 0.292 1546 T C 0.226 174.940 174.700 0.024 0.000 1.012 1546 T CA -0.580 61.567 62.100 0.077 0.000 0.982 1546 T CB 1.560 70.531 68.868 0.173 0.000 1.018 1546 T HN 0.629 nan 8.240 nan 0.000 0.451 1547 L N 2.990 124.211 121.223 -0.004 0.000 2.290 1547 L HA 0.519 4.859 4.340 0.001 0.000 0.284 1547 L C -0.481 176.302 176.870 -0.145 0.000 1.078 1547 L CA -0.747 54.050 54.840 -0.073 0.000 0.815 1547 L CB 0.998 43.013 42.059 -0.074 0.000 1.162 1547 L HN 0.363 nan 8.230 nan 0.000 0.435 1548 V N 5.968 125.741 119.914 -0.236 0.000 2.334 1548 V HA 0.439 4.559 4.120 0.001 0.000 0.281 1548 V C 0.057 175.961 176.094 -0.318 0.000 1.016 1548 V CA -0.292 61.729 62.300 -0.466 0.000 0.832 1548 V CB 1.575 33.069 31.823 -0.550 0.000 0.999 1548 V HN 0.518 nan 8.190 nan 0.000 0.439 1549 I N 4.750 125.150 120.570 -0.283 0.000 2.474 1549 I HA 0.513 4.684 4.170 0.001 0.000 0.294 1549 I C -0.563 175.435 176.117 -0.198 0.000 1.005 1549 I CA -0.888 60.312 61.300 -0.166 0.000 1.113 1549 I CB 2.407 40.391 38.000 -0.026 0.000 1.289 1549 I HN 0.266 nan 8.210 nan 0.000 0.436 1550 V N 6.879 126.659 119.914 -0.224 0.000 2.398 1550 V HA 0.479 4.599 4.120 0.001 0.000 0.286 1550 V C -0.175 175.816 176.094 -0.171 0.000 1.026 1550 V CA -0.550 61.567 62.300 -0.304 0.000 0.868 1550 V CB 1.758 33.230 31.823 -0.586 0.000 0.982 1550 V HN 0.432 nan 8.190 nan 0.000 0.443 1551 V N 5.095 124.927 119.914 -0.138 0.000 2.823 1551 V HA 0.461 4.581 4.120 0.001 0.000 0.312 1551 V C 0.030 176.095 176.094 -0.049 0.000 1.072 1551 V CA -0.803 61.466 62.300 -0.052 0.000 0.937 1551 V CB 2.222 34.000 31.823 -0.076 0.000 1.013 1551 V HN 0.658 nan 8.190 nan 0.000 0.430 1552 L N 3.827 125.051 121.223 0.003 0.000 2.727 1552 L HA 0.426 4.767 4.340 0.001 0.000 0.237 1552 L C -0.382 176.499 176.870 0.018 0.000 1.370 1552 L CA 0.630 55.481 54.840 0.017 0.000 1.248 1552 L CB -0.727 41.352 42.059 0.034 0.000 1.556 1552 L HN 0.600 nan 8.230 nan 0.000 0.420 1553 M N 1.246 120.838 119.600 -0.013 0.000 2.386 1553 M HA 0.459 4.939 4.480 0.001 0.000 0.293 1553 M C -2.566 173.705 176.300 -0.048 0.000 1.120 1553 M CA -1.837 53.451 55.300 -0.020 0.000 0.909 1553 M CB 2.904 35.485 32.600 -0.032 0.000 1.661 1553 M HN -0.146 nan 8.290 nan 0.000 0.452 1554 P HA 0.179 nan 4.420 nan 0.000 0.272 1554 P C -2.376 174.885 177.300 -0.066 0.000 1.230 1554 P CA -1.138 61.936 63.100 -0.043 0.000 0.788 1554 P CB -0.072 31.621 31.700 -0.012 0.000 0.949 1555 P HA -0.204 nan 4.420 nan 0.000 0.216 1555 P C 1.165 178.417 177.300 -0.080 0.000 1.150 1555 P CA 1.740 64.786 63.100 -0.090 0.000 0.843 1555 P CB -0.037 31.617 31.700 -0.077 0.000 0.787 1556 E N -0.608 119.562 120.200 -0.050 0.000 2.047 1556 E HA -0.203 4.147 4.350 0.001 0.000 0.191 1556 E C 2.183 178.760 176.600 -0.037 0.000 0.987 1556 E CA 1.058 57.436 56.400 -0.036 0.000 0.799 1556 E CB -0.881 28.809 29.700 -0.016 0.000 0.752 1556 E HN 0.352 nan 8.360 nan 0.000 0.449 1557 Q N 0.014 119.793 119.800 -0.035 0.000 2.119 1557 Q HA -0.147 4.194 4.340 0.001 0.000 0.201 1557 Q C 2.059 178.029 176.000 -0.051 0.000 0.972 1557 Q CA 0.880 56.668 55.803 -0.026 0.000 0.847 1557 Q CB -0.052 28.680 28.738 -0.010 0.000 0.903 1557 Q HN 0.261 nan 8.270 nan 0.000 0.433 1558 L N 0.552 121.710 121.223 -0.109 0.000 2.017 1558 L HA -0.152 4.188 4.340 0.001 0.000 0.208 1558 L C 2.035 178.807 176.870 -0.163 0.000 1.073 1558 L CA 1.582 56.297 54.840 -0.209 0.000 0.745 1558 L CB -0.518 41.349 42.059 -0.321 0.000 0.894 1558 L HN 0.293 nan 8.230 nan 0.000 0.432 1559 L N -1.061 120.092 121.223 -0.116 0.000 2.046 1559 L HA -0.257 4.084 4.340 0.001 0.000 0.208 1559 L C 2.591 179.438 176.870 -0.039 0.000 1.077 1559 L CA 1.462 56.255 54.840 -0.078 0.000 0.747 1559 L CB -0.495 41.523 42.059 -0.069 0.000 0.896 1559 L HN 0.392 nan 8.230 nan 0.000 0.432 1560 Q N -0.916 118.867 119.800 -0.029 0.000 2.291 1560 Q HA -0.196 4.145 4.340 0.001 0.000 0.205 1560 Q C 0.723 176.732 176.000 0.015 0.000 0.970 1560 Q CA 1.156 56.956 55.803 -0.005 0.000 0.876 1560 Q CB 0.069 28.805 28.738 -0.003 0.000 0.935 1560 Q HN 0.309 nan 8.270 nan 0.000 0.455 1561 D N -1.215 119.194 120.400 0.015 0.000 2.559 1561 D HA 0.220 4.860 4.640 0.001 0.000 0.234 1561 D C 0.855 177.195 176.300 0.067 0.000 1.226 1561 D CA 0.089 54.124 54.000 0.059 0.000 0.830 1561 D CB 0.334 41.194 40.800 0.101 0.000 1.028 1561 D HN 0.162 nan 8.370 nan 0.000 0.492 1562 A N 0.117 122.963 122.820 0.044 0.000 1.930 1562 A HA -0.141 4.180 4.320 0.001 0.000 0.217 1562 A C 2.166 179.843 177.584 0.155 0.000 1.175 1562 A CA 0.973 53.055 52.037 0.075 0.000 0.627 1562 A CB -0.193 18.834 19.000 0.046 0.000 0.815 1562 A HN 0.218 nan 8.150 nan 0.000 0.443 1563 R N -0.273 120.317 120.500 0.150 0.000 2.073 1563 R HA -0.084 4.257 4.340 0.001 0.000 0.234 1563 R C 2.537 178.915 176.300 0.129 0.000 1.134 1563 R CA 1.700 57.938 56.100 0.229 0.000 0.952 1563 R CB -0.369 30.081 30.300 0.250 0.000 0.850 1563 R HN 0.502 nan 8.270 nan 0.000 0.433 1564 S N 0.453 116.207 115.700 0.090 0.000 2.368 1564 S HA -0.134 4.336 4.470 0.001 0.000 0.224 1564 S C 1.507 176.126 174.600 0.031 0.000 1.029 1564 S CA 1.035 59.266 58.200 0.052 0.000 0.988 1564 S CB -0.306 62.991 63.200 0.161 0.000 0.838 1564 S HN 0.261 nan 8.310 nan 0.000 0.462 1565 F N 2.530 122.353 119.950 -0.212 0.000 2.069 1565 F HA -0.116 4.410 4.527 -0.002 0.000 0.298 1565 F C 1.820 177.436 175.800 -0.306 0.000 1.113 1565 F CA 1.354 59.008 58.000 -0.577 0.000 1.214 1565 F CB -0.489 38.189 39.000 -0.537 0.000 0.978 1565 F HN 0.089 nan 8.300 nan 0.000 0.474 1566 L N -0.158 121.015 121.223 -0.083 0.000 2.046 1566 L HA -0.213 4.127 4.340 0.001 0.000 0.208 1566 L C 2.718 179.509 176.870 -0.132 0.000 1.077 1566 L CA 1.650 56.447 54.840 -0.072 0.000 0.747 1566 L CB -0.727 41.439 42.059 0.179 0.000 0.896 1566 L HN 0.109 nan 8.230 nan 0.000 0.432 1567 R N 0.205 120.516 120.500 -0.315 0.000 2.081 1567 R HA -0.178 4.162 4.340 0.001 0.000 0.235 1567 R C 2.350 178.461 176.300 -0.316 0.000 1.131 1567 R CA 1.476 57.191 56.100 -0.642 0.000 0.960 1567 R CB -0.224 29.386 30.300 -1.150 0.000 0.856 1567 R HN 0.349 nan 8.270 nan 0.000 0.436 1568 A N 1.019 123.704 122.820 -0.226 0.000 1.873 1568 A HA -0.111 4.209 4.320 0.001 0.000 0.215 1568 A C 2.190 179.682 177.584 -0.154 0.000 1.186 1568 A CA 1.097 53.067 52.037 -0.113 0.000 0.616 1568 A CB -0.541 18.520 19.000 0.102 0.000 0.823 1568 A HN 0.314 nan 8.150 nan 0.000 0.442 1569 L N -0.797 120.253 121.223 -0.288 0.000 2.093 1569 L HA -0.111 4.229 4.340 0.001 0.000 0.208 1569 L C 2.814 179.616 176.870 -0.114 0.000 1.085 1569 L CA 1.256 55.938 54.840 -0.264 0.000 0.755 1569 L CB -1.130 40.656 42.059 -0.454 0.000 0.904 1569 L HN 0.526 nan 8.230 nan 0.000 0.435 1570 G N -0.440 108.314 108.800 -0.076 0.000 2.418 1570 G HA2 -0.246 3.715 3.960 0.001 0.000 0.217 1570 G HA3 -0.246 3.715 3.960 0.001 0.000 0.217 1570 G C 1.585 176.516 174.900 0.052 0.000 1.158 1570 G CA 1.259 46.387 45.100 0.047 0.000 0.771 1570 G HN 0.253 nan 8.290 nan 0.000 0.545 1571 T N 1.392 115.924 114.554 -0.036 0.000 2.720 1571 T HA -0.047 4.303 4.350 0.001 0.000 0.268 1571 T C 2.396 177.096 174.700 0.001 0.000 1.037 1571 T CA 0.892 62.942 62.100 -0.083 0.000 1.144 1571 T CB -0.208 68.595 68.868 -0.108 0.000 0.864 1571 T HN 0.133 nan 8.240 nan 0.000 0.444 1572 L N 0.199 121.441 121.223 0.031 0.000 2.083 1572 L HA 0.001 4.342 4.340 0.001 0.000 0.209 1572 L C 2.125 179.178 176.870 0.305 0.000 1.083 1572 L CA 1.241 56.120 54.840 0.065 0.000 0.752 1572 L CB -0.416 41.542 42.059 -0.168 0.000 0.899 1572 L HN 0.288 nan 8.230 nan 0.000 0.433 1573 L N -1.773 119.632 121.223 0.304 0.000 2.592 1573 L HA 0.080 4.420 4.340 0.001 0.000 0.227 1573 L C 0.387 177.601 176.870 0.574 0.000 1.127 1573 L CA -0.027 55.131 54.840 0.531 0.000 0.884 1573 L CB -0.331 41.939 42.059 0.351 0.000 1.065 1573 L HN 0.311 nan 8.230 nan 0.000 0.457 1574 H N -0.362 118.759 119.070 0.086 0.000 2.791 1574 H HA -0.192 4.364 4.556 0.000 0.000 0.302 1574 H C 0.494 175.943 175.328 0.201 0.000 1.198 1574 H CA 0.652 56.681 56.048 -0.031 0.000 1.145 1574 H CB -1.133 28.369 29.762 -0.432 0.000 1.385 1574 H HN 0.415 nan 8.280 nan 0.000 0.409 1575 T N -0.803 113.971 114.554 0.366 0.000 2.626 1575 T HA 0.282 4.632 4.350 0.001 0.000 0.299 1575 T C -1.076 173.805 174.700 0.303 0.000 1.181 1575 T CA -0.828 61.476 62.100 0.339 0.000 1.053 1575 T CB 1.703 70.709 68.868 0.230 0.000 1.566 1575 T HN 0.293 nan 8.240 nan 0.000 0.486 1576 N N 1.336 120.147 118.700 0.185 0.000 2.372 1576 N HA 0.610 5.350 4.740 0.001 0.000 0.291 1576 N C -1.275 174.305 175.510 0.117 0.000 1.024 1576 N CA -0.324 52.829 53.050 0.172 0.000 0.873 1576 N CB 1.733 40.284 38.487 0.107 0.000 1.206 1576 N HN 0.326 nan 8.380 nan 0.000 0.486 1577 L N 1.563 122.860 121.223 0.123 0.000 2.319 1577 L HA 0.620 4.961 4.340 0.001 0.000 0.267 1577 L C 0.277 177.200 176.870 0.089 0.000 1.011 1577 L CA -0.739 54.150 54.840 0.082 0.000 0.818 1577 L CB 1.565 43.648 42.059 0.041 0.000 1.316 1577 L HN 0.525 nan 8.230 nan 0.000 0.432 1578 R N 0.841 121.385 120.500 0.074 0.000 2.740 1578 R HA 0.673 5.013 4.340 0.001 0.000 0.273 1578 R C -1.382 174.970 176.300 0.086 0.000 0.998 1578 R CA -0.834 55.311 56.100 0.076 0.000 0.900 1578 R CB 1.229 31.558 30.300 0.049 0.000 1.223 1578 R HN 0.417 nan 8.270 nan 0.000 0.466 1579 I N 2.312 122.936 120.570 0.089 0.000 2.533 1579 I HA 0.085 4.255 4.170 0.001 0.000 0.284 1579 I C 0.678 176.840 176.117 0.075 0.000 1.109 1579 I CA -0.175 61.181 61.300 0.092 0.000 1.412 1579 I CB 0.736 38.776 38.000 0.067 0.000 1.396 1579 I HN 0.547 nan 8.210 nan 0.000 0.543 1580 K N 6.716 127.178 120.400 0.104 0.000 2.436 1580 K HA 0.204 4.525 4.320 0.001 0.000 0.275 1580 K C -0.321 176.305 176.600 0.043 0.000 0.999 1580 K CA -0.119 56.219 56.287 0.084 0.000 0.980 1580 K CB 0.604 33.184 32.500 0.134 0.000 0.919 1580 K HN 0.524 nan 8.250 nan 0.000 0.484 1581 R N 2.242 122.754 120.500 0.019 0.000 2.532 1581 R HA 0.122 4.462 4.340 0.001 0.000 0.295 1581 R C -0.466 175.828 176.300 -0.010 0.000 0.968 1581 R CA -0.911 55.188 56.100 -0.003 0.000 0.916 1581 R CB 1.110 31.408 30.300 -0.004 0.000 1.124 1581 R HN 0.804 nan 8.270 nan 0.000 0.463 1582 D N 0.204 120.594 120.400 -0.017 0.000 2.414 1582 D HA -0.052 4.588 4.640 0.001 0.000 0.259 1582 D C 0.760 177.052 176.300 -0.013 0.000 1.269 1582 D CA -0.468 53.521 54.000 -0.019 0.000 1.028 1582 D CB 0.393 41.189 40.800 -0.006 0.000 1.093 1582 D HN 0.400 nan 8.370 nan 0.000 0.545 1583 S N -2.141 113.551 115.700 -0.013 0.000 2.607 1583 S HA -0.141 4.329 4.470 0.001 0.000 0.224 1583 S C 1.421 176.016 174.600 -0.007 0.000 0.969 1583 S CA 0.376 58.570 58.200 -0.010 0.000 0.927 1583 S CB -0.452 62.741 63.200 -0.011 0.000 0.772 1583 S HN 0.584 nan 8.310 nan 0.000 0.533 1584 Q N 0.682 120.479 119.800 -0.005 0.000 2.360 1584 Q HA 0.247 4.587 4.340 0.001 0.000 0.202 1584 Q C 1.149 177.145 176.000 -0.006 0.000 0.915 1584 Q CA 0.441 56.241 55.803 -0.004 0.000 0.943 1584 Q CB -0.200 28.538 28.738 -0.001 0.000 1.064 1584 Q HN 0.797 nan 8.270 nan 0.000 0.511 1585 G N 0.984 109.779 108.800 -0.008 0.000 2.141 1585 G HA2 -0.186 3.774 3.960 0.001 0.000 0.242 1585 G HA3 -0.186 3.774 3.960 0.001 0.000 0.242 1585 G C -0.328 174.563 174.900 -0.015 0.000 0.982 1585 G CA 0.062 45.156 45.100 -0.010 0.000 0.662 1585 G HN 0.285 nan 8.290 nan 0.000 0.527 1586 E N 0.035 120.224 120.200 -0.018 0.000 2.301 1586 E HA 0.460 4.810 4.350 0.001 0.000 0.275 1586 E C 1.039 177.609 176.600 -0.050 0.000 1.030 1586 E CA -0.657 55.724 56.400 -0.032 0.000 0.852 1586 E CB 1.134 30.817 29.700 -0.029 0.000 1.060 1586 E HN 0.378 nan 8.360 nan 0.000 0.401 1587 L N 2.722 123.904 121.223 -0.069 0.000 2.499 1587 L HA 0.046 4.387 4.340 0.001 0.000 0.273 1587 L C 1.034 177.798 176.870 -0.176 0.000 1.195 1587 L CA 0.391 55.179 54.840 -0.085 0.000 0.882 1587 L CB 0.043 42.054 42.059 -0.080 0.000 1.133 1587 L HN 0.365 nan 8.230 nan 0.000 0.483 1588 M N 4.755 124.276 119.600 -0.132 0.000 3.213 1588 M HA 0.210 4.690 4.480 0.001 0.000 0.275 1588 M C -1.010 175.111 176.300 -0.298 0.000 1.424 1588 M CA -0.023 55.137 55.300 -0.232 0.000 1.561 1588 M CB -0.036 32.573 32.600 0.014 0.000 1.109 1588 M HN 0.264 nan 8.290 nan 0.000 0.552 1589 V N 2.406 121.923 119.914 -0.660 0.000 2.483 1589 V HA 0.480 4.601 4.120 0.001 0.000 0.297 1589 V C -1.042 174.634 176.094 -0.697 0.000 1.027 1589 V CA -0.677 61.358 62.300 -0.442 0.000 0.855 1589 V CB 1.471 33.144 31.823 -0.251 0.000 0.995 1589 V HN 0.463 nan 8.190 nan 0.000 0.424 1590 Y N 5.334 125.672 120.300 0.062 0.000 2.499 1590 Y HA 0.593 5.143 4.550 0.001 0.000 0.347 1590 Y C -2.310 173.588 175.900 -0.003 0.000 0.987 1590 Y CA -3.107 55.020 58.100 0.045 0.000 1.044 1590 Y CB 2.031 40.550 38.460 0.099 0.000 1.245 1590 Y HN 0.404 nan 8.280 nan 0.000 0.461 1591 P HA -0.023 nan 4.420 nan 0.000 0.268 1591 P C -1.293 175.898 177.300 -0.181 0.000 1.205 1591 P CA 0.321 63.318 63.100 -0.170 0.000 0.771 1591 P CB 0.776 32.294 31.700 -0.303 0.000 0.858 1592 Y N 2.920 122.980 120.300 -0.399 0.000 2.332 1592 Y HA 0.371 4.921 4.550 0.001 0.000 0.326 1592 Y C -1.021 174.692 175.900 -0.312 0.000 0.978 1592 Y CA -0.981 56.968 58.100 -0.251 0.000 1.205 1592 Y CB 0.916 39.317 38.460 -0.097 0.000 1.131 1592 Y HN 0.221 nan 8.280 nan 0.000 0.462 1593 Y N 4.890 125.052 120.300 -0.230 0.000 2.477 1593 Y HA 0.567 5.117 4.550 0.001 0.000 0.349 1593 Y C 0.740 176.539 175.900 -0.169 0.000 0.977 1593 Y CA -0.245 57.777 58.100 -0.129 0.000 1.214 1593 Y CB 0.981 39.379 38.460 -0.103 0.000 1.124 1593 Y HN 0.725 nan 8.280 nan 0.000 0.521 1618 V N 2.074 122.042 119.914 0.090 0.000 2.495 1618 V HA 0.650 4.770 4.120 0.001 0.000 0.298 1618 V C -0.049 176.105 176.094 0.100 0.000 1.031 1618 V CA -0.204 62.145 62.300 0.083 0.000 0.871 1618 V CB 1.428 33.290 31.823 0.064 0.000 0.988 1618 V HN 0.369 nan 8.190 nan 0.000 0.432 1619 A N 3.861 126.738 122.820 0.094 0.000 2.561 1619 A HA 0.573 4.894 4.320 0.001 0.000 0.251 1619 A C 0.711 178.318 177.584 0.039 0.000 1.062 1619 A CA 0.982 53.065 52.037 0.077 0.000 0.761 1619 A CB -0.305 18.742 19.000 0.078 0.000 0.986 1619 A HN 1.227 nan 8.150 nan 0.000 0.510 1620 G N 0.612 109.427 108.800 0.025 0.000 3.176 1620 G HA2 0.660 4.620 3.960 0.001 0.000 0.272 1620 G HA3 0.660 4.620 3.960 0.001 0.000 0.272 1620 G C -0.751 174.138 174.900 -0.019 0.000 1.349 1620 G CA -0.296 44.813 45.100 0.016 0.000 0.953 1620 G HN 0.893 nan 8.290 nan 0.000 0.559 1621 S N -0.962 114.714 115.700 -0.039 0.000 2.549 1621 S HA 0.569 5.039 4.470 0.001 0.000 0.280 1621 S C -0.919 173.650 174.600 -0.051 0.000 1.109 1621 S CA -0.676 57.499 58.200 -0.041 0.000 0.905 1621 S CB 2.159 65.290 63.200 -0.116 0.000 1.081 1621 S HN 0.625 nan 8.310 nan 0.000 0.477 1622 K N 1.812 122.246 120.400 0.057 0.000 2.274 1622 K HA 0.710 5.030 4.320 0.001 0.000 0.262 1622 K C -1.468 175.200 176.600 0.114 0.000 0.961 1622 K CA -0.505 55.801 56.287 0.032 0.000 0.833 1622 K CB 1.395 33.997 32.500 0.170 0.000 1.102 1622 K HN 0.416 nan 8.250 nan 0.000 0.436 1623 V N 5.752 125.649 119.914 -0.029 0.000 2.735 1623 V HA 0.565 4.685 4.120 0.001 0.000 0.310 1623 V C -1.648 174.430 176.094 -0.027 0.000 1.061 1623 V CA -0.727 61.610 62.300 0.061 0.000 0.913 1623 V CB 1.243 33.049 31.823 -0.028 0.000 1.005 1623 V HN 0.716 nan 8.190 nan 0.000 0.428 1624 F N 6.517 126.510 119.950 0.072 0.000 2.411 1624 F HA 0.667 5.194 4.527 0.001 0.000 0.352 1624 F C 0.057 175.892 175.800 0.058 0.000 1.123 1624 F CA -0.521 57.523 58.000 0.074 0.000 1.044 1624 F CB 1.572 40.633 39.000 0.102 0.000 1.135 1624 F HN 0.228 nan 8.300 nan 0.000 0.461 1625 L N 2.999 124.315 121.223 0.156 0.000 2.341 1625 L HA 0.597 4.937 4.340 0.001 0.000 0.267 1625 L C -0.665 176.260 176.870 0.091 0.000 1.009 1625 L CA -0.913 53.995 54.840 0.114 0.000 0.819 1625 L CB 2.310 44.413 42.059 0.072 0.000 1.323 1625 L HN 0.542 nan 8.230 nan 0.000 0.425 1626 E N 1.546 121.793 120.200 0.078 0.000 2.227 1626 E HA 0.549 4.899 4.350 0.001 0.000 0.268 1626 E C -1.183 175.448 176.600 0.052 0.000 0.907 1626 E CA -0.750 55.686 56.400 0.061 0.000 0.786 1626 E CB 3.061 32.797 29.700 0.059 0.000 1.191 1626 E HN 0.383 nan 8.360 nan 0.000 0.411 1627 I N 1.934 122.535 120.570 0.052 0.000 2.315 1627 I HA 0.110 4.280 4.170 0.001 0.000 0.291 1627 I C -0.401 175.744 176.117 0.046 0.000 1.006 1627 I CA -0.325 61.014 61.300 0.064 0.000 1.265 1627 I CB 0.820 38.879 38.000 0.098 0.000 1.387 1627 I HN 0.348 nan 8.210 nan 0.000 0.475 1628 D N 5.730 126.148 120.400 0.029 0.000 2.412 1628 D HA 0.183 4.824 4.640 0.001 0.000 0.224 1628 D C 0.248 176.518 176.300 -0.050 0.000 1.093 1628 D CA -0.208 53.787 54.000 -0.009 0.000 0.850 1628 D CB 0.637 41.425 40.800 -0.020 0.000 1.046 1628 D HN 0.433 nan 8.370 nan 0.000 0.507 1629 N N 2.080 120.743 118.700 -0.061 0.000 2.370 1629 N HA -0.011 4.729 4.740 0.001 0.000 0.198 1629 N C 1.774 177.162 175.510 -0.203 0.000 1.156 1629 N CA -0.203 52.772 53.050 -0.126 0.000 0.839 1629 N CB 0.375 38.819 38.487 -0.071 0.000 0.989 1629 N HN 0.419 nan 8.380 nan 0.000 0.468 1630 R N 0.343 120.733 120.500 -0.183 0.000 2.117 1630 R HA -0.159 4.182 4.340 0.001 0.000 0.243 1630 R C 1.399 177.528 176.300 -0.286 0.000 1.143 1630 R CA 1.276 57.264 56.100 -0.187 0.000 0.968 1630 R CB -0.156 30.062 30.300 -0.138 0.000 0.863 1630 R HN 0.253 nan 8.270 nan 0.000 0.444 1631 Q N 0.336 119.853 119.800 -0.472 0.000 2.324 1631 Q HA -0.003 4.337 4.340 0.001 0.000 0.207 1631 Q C 2.305 177.735 176.000 -0.950 0.000 0.928 1631 Q CA 0.936 56.291 55.803 -0.747 0.000 0.890 1631 Q CB -0.446 27.641 28.738 -1.086 0.000 1.001 1631 Q HN 0.417 nan 8.270 nan 0.000 0.517 1632 c N 1.235 119.210 118.600 -1.042 0.000 2.376 1632 c HA -0.170 4.401 4.570 0.001 0.000 0.275 1632 c C 2.778 176.654 174.090 -0.356 0.000 1.200 1632 c CA 1.746 57.622 56.329 -0.754 0.000 1.756 1632 c CB -1.078 41.178 42.510 -0.424 0.000 2.050 1632 c HN 0.466 nan 8.230 nan 0.000 0.460 1633 V N -0.498 119.251 119.914 -0.275 0.000 2.720 1633 V HA -0.217 3.903 4.120 0.001 0.000 0.256 1633 V C 2.114 178.128 176.094 -0.133 0.000 1.082 1633 V CA 2.325 64.524 62.300 -0.168 0.000 1.101 1633 V CB -1.141 30.610 31.823 -0.121 0.000 0.693 1633 V HN 0.727 nan 8.190 nan 0.000 0.479 1634 Q N -0.058 119.649 119.800 -0.155 0.000 2.245 1634 Q HA -0.060 4.280 4.340 0.001 0.000 0.201 1634 Q C 1.355 177.338 176.000 -0.028 0.000 0.955 1634 Q CA 1.465 57.216 55.803 -0.087 0.000 0.870 1634 Q CB 0.014 28.695 28.738 -0.095 0.000 0.945 1634 Q HN 0.670 nan 8.270 nan 0.000 0.461 1635 D N -0.742 119.659 120.400 0.001 0.000 2.449 1635 D HA 0.090 4.731 4.640 0.001 0.000 0.210 1635 D C -0.145 176.183 176.300 0.047 0.000 1.094 1635 D CA 0.304 54.369 54.000 0.107 0.000 0.846 1635 D CB 0.960 41.973 40.800 0.355 0.000 1.003 1635 D HN -0.083 nan 8.370 nan 0.000 0.504 1636 S N 0.604 116.268 115.700 -0.061 0.000 2.547 1636 S HA 0.258 4.729 4.470 0.001 0.000 0.281 1636 S C -0.566 173.883 174.600 -0.252 0.000 1.118 1636 S CA -0.710 57.346 58.200 -0.239 0.000 0.947 1636 S CB 1.555 64.479 63.200 -0.459 0.000 1.053 1636 S HN -0.040 nan 8.310 nan 0.000 0.482 1637 D N 1.897 122.182 120.400 -0.192 0.000 2.328 1637 D HA 0.027 4.667 4.640 0.001 0.000 0.221 1637 D C 0.677 176.908 176.300 -0.114 0.000 1.072 1637 D CA 0.189 54.141 54.000 -0.080 0.000 0.850 1637 D CB -0.345 40.473 40.800 0.030 0.000 0.922 1637 D HN 0.725 nan 8.370 nan 0.000 0.516 1638 H N -1.041 117.850 119.070 -0.298 0.000 2.591 1638 H HA 0.384 4.940 4.556 0.000 0.000 0.241 1638 H C -0.712 174.250 175.328 -0.610 0.000 1.292 1638 H CA -0.797 54.810 56.048 -0.736 0.000 1.022 1638 H CB -1.265 27.763 29.762 -1.224 0.000 1.875 1638 H HN -0.039 nan 8.280 nan 0.000 0.570 1639 c N 1.302 119.715 118.600 -0.312 0.000 2.466 1639 c HA 0.350 4.921 4.570 0.001 0.000 0.379 1639 c C 0.485 174.537 174.090 -0.064 0.000 1.251 1639 c CA -0.524 55.692 56.329 -0.189 0.000 2.263 1639 c CB -0.539 41.904 42.510 -0.112 0.000 2.511 1639 c HN 0.437 nan 8.230 nan 0.000 0.573 1640 F N 1.959 122.043 119.950 0.223 0.000 2.472 1640 F HA 0.226 4.753 4.527 -0.000 0.000 0.364 1640 F C 1.285 177.153 175.800 0.113 0.000 1.090 1640 F CA 0.033 58.157 58.000 0.207 0.000 1.188 1640 F CB 0.470 39.578 39.000 0.180 0.000 1.105 1640 F HN 0.536 nan 8.300 nan 0.000 0.536 1641 K N 1.639 122.195 120.400 0.260 0.000 2.365 1641 K HA 0.004 4.325 4.320 0.001 0.000 0.197 1641 K C -0.017 176.663 176.600 0.134 0.000 1.042 1641 K CA 0.226 56.604 56.287 0.152 0.000 0.987 1641 K CB -0.065 32.500 32.500 0.109 0.000 0.779 1641 K HN 0.714 nan 8.250 nan 0.000 0.484 1642 N N -2.225 116.574 118.700 0.164 0.000 2.329 1642 N HA 0.044 4.784 4.740 0.001 0.000 0.282 1642 N C 0.336 175.885 175.510 0.066 0.000 1.198 1642 N CA -0.285 52.824 53.050 0.098 0.000 0.790 1642 N CB 1.484 40.010 38.487 0.066 0.000 1.579 1642 N HN -0.095 nan 8.380 nan 0.000 0.475 1643 T N -1.406 113.151 114.554 0.005 0.000 3.072 1643 T HA -0.043 4.308 4.350 0.001 0.000 0.266 1643 T C 0.636 175.251 174.700 -0.141 0.000 1.127 1643 T CA 0.922 62.976 62.100 -0.077 0.000 1.107 1643 T CB -0.313 68.524 68.868 -0.052 0.000 0.910 1643 T HN 0.468 nan 8.240 nan 0.000 0.513 1644 D N 2.533 122.878 120.400 -0.092 0.000 2.092 1644 D HA -0.014 4.627 4.640 0.001 0.000 0.193 1644 D C 2.388 178.579 176.300 -0.181 0.000 0.994 1644 D CA 1.655 55.591 54.000 -0.107 0.000 0.828 1644 D CB -0.695 40.071 40.800 -0.057 0.000 0.963 1644 D HN 0.592 nan 8.370 nan 0.000 0.450 1645 A N 0.603 123.314 122.820 -0.183 0.000 2.066 1645 A HA 0.146 4.466 4.320 0.001 0.000 0.218 1645 A C 2.214 179.446 177.584 -0.587 0.000 1.157 1645 A CA 1.599 53.492 52.037 -0.240 0.000 0.670 1645 A CB -0.407 18.603 19.000 0.016 0.000 0.804 1645 A HN 0.219 nan 8.150 nan 0.000 0.453 1646 A N 0.160 122.416 122.820 -0.940 0.000 1.873 1646 A HA 0.205 4.525 4.320 0.001 0.000 0.215 1646 A C 2.499 179.792 177.584 -0.485 0.000 1.186 1646 A CA 1.831 53.240 52.037 -1.048 0.000 0.616 1646 A CB -1.034 17.448 19.000 -0.863 0.000 0.823 1646 A HN 0.978 nan 8.150 nan 0.000 0.442 1647 A N 0.060 122.672 122.820 -0.347 0.000 1.883 1647 A HA 0.071 4.391 4.320 0.001 0.000 0.217 1647 A C 2.520 179.952 177.584 -0.253 0.000 1.186 1647 A CA 2.417 54.309 52.037 -0.243 0.000 0.624 1647 A CB -1.120 17.767 19.000 -0.189 0.000 0.822 1647 A HN 1.125 nan 8.150 nan 0.000 0.444 1648 A N -0.890 121.754 122.820 -0.293 0.000 1.933 1648 A HA -0.015 4.306 4.320 0.001 0.000 0.218 1648 A C 2.131 179.483 177.584 -0.387 0.000 1.175 1648 A CA 1.727 53.550 52.037 -0.356 0.000 0.628 1648 A CB -0.539 18.226 19.000 -0.392 0.000 0.814 1648 A HN 0.688 nan 8.150 nan 0.000 0.444 1649 L N -0.304 120.735 121.223 -0.308 0.000 2.093 1649 L HA -0.036 4.304 4.340 0.001 0.000 0.208 1649 L C 2.229 179.047 176.870 -0.087 0.000 1.085 1649 L CA 1.442 56.178 54.840 -0.173 0.000 0.755 1649 L CB -0.452 41.570 42.059 -0.062 0.000 0.904 1649 L HN 0.396 nan 8.230 nan 0.000 0.435 1650 L N -0.540 120.590 121.223 -0.155 0.000 2.012 1650 L HA -0.227 4.113 4.340 0.001 0.000 0.210 1650 L C 2.699 179.524 176.870 -0.075 0.000 1.073 1650 L CA 1.346 56.114 54.840 -0.119 0.000 0.748 1650 L CB -1.049 40.927 42.059 -0.139 0.000 0.891 1650 L HN 0.376 nan 8.230 nan 0.000 0.431 1651 A N -0.944 121.787 122.820 -0.148 0.000 1.902 1651 A HA -0.254 4.066 4.320 0.001 0.000 0.217 1651 A C 2.547 180.014 177.584 -0.194 0.000 1.181 1651 A CA 2.102 54.038 52.037 -0.170 0.000 0.623 1651 A CB -0.771 18.092 19.000 -0.230 0.000 0.818 1651 A HN 0.375 nan 8.150 nan 0.000 0.443 1652 S N -1.245 114.307 115.700 -0.247 0.000 2.370 1652 S HA -0.231 4.239 4.470 0.001 0.000 0.226 1652 S C 1.959 176.549 174.600 -0.016 0.000 1.033 1652 S CA 1.547 59.641 58.200 -0.175 0.000 1.011 1652 S CB -0.636 62.468 63.200 -0.160 0.000 0.852 1652 S HN 0.744 nan 8.310 nan 0.000 0.457 1653 H N 0.278 119.310 119.070 -0.063 0.000 2.423 1653 H HA 0.022 4.577 4.556 -0.001 0.000 0.297 1653 H C 2.460 177.781 175.328 -0.011 0.000 1.075 1653 H CA 1.084 57.127 56.048 -0.007 0.000 1.342 1653 H CB -0.278 29.492 29.762 0.013 0.000 1.395 1653 H HN 0.551 nan 8.280 nan 0.000 0.530 1654 A N 1.344 124.211 122.820 0.077 0.000 1.883 1654 A HA -0.156 4.164 4.320 0.001 0.000 0.217 1654 A C 2.514 180.104 177.584 0.010 0.000 1.186 1654 A CA 1.265 53.322 52.037 0.032 0.000 0.624 1654 A CB -0.812 18.190 19.000 0.003 0.000 0.822 1654 A HN 0.272 nan 8.150 nan 0.000 0.444 1655 I N -0.216 120.328 120.570 -0.044 0.000 2.194 1655 I HA -0.318 3.853 4.170 0.001 0.000 0.246 1655 I C 2.474 178.601 176.117 0.017 0.000 1.093 1655 I CA 1.456 62.727 61.300 -0.049 0.000 1.355 1655 I CB -0.302 37.555 38.000 -0.239 0.000 1.046 1655 I HN 0.329 nan 8.210 nan 0.000 0.413 1656 Q N 0.495 120.295 119.800 0.000 0.000 2.297 1656 Q HA 0.039 4.380 4.340 0.001 0.000 0.204 1656 Q C 1.684 177.695 176.000 0.019 0.000 0.962 1656 Q CA 1.056 56.861 55.803 0.003 0.000 0.879 1656 Q CB -0.426 28.277 28.738 -0.058 0.000 0.947 1656 Q HN 0.640 nan 8.270 nan 0.000 0.462 1657 G N 1.145 109.963 108.800 0.030 0.000 2.171 1657 G HA2 -0.245 3.716 3.960 0.001 0.000 0.238 1657 G HA3 -0.245 3.716 3.960 0.001 0.000 0.238 1657 G C 0.475 175.402 174.900 0.045 0.000 1.039 1657 G CA 0.718 45.842 45.100 0.041 0.000 0.759 1657 G HN 0.416 nan 8.290 nan 0.000 0.501 1658 T N -2.464 112.128 114.554 0.062 0.000 3.174 1658 T HA 0.614 4.964 4.350 0.001 0.000 0.269 1658 T C 0.565 175.361 174.700 0.159 0.000 1.017 1658 T CA -0.439 61.716 62.100 0.093 0.000 0.899 1658 T CB 0.802 69.709 68.868 0.066 0.000 1.077 1658 T HN 0.308 nan 8.240 nan 0.000 0.552 1659 L N 2.021 123.322 121.223 0.129 0.000 2.371 1659 L HA 0.481 4.822 4.340 0.001 0.000 0.272 1659 L C 1.279 178.198 176.870 0.081 0.000 1.124 1659 L CA 0.121 55.032 54.840 0.118 0.000 0.816 1659 L CB 1.198 43.317 42.059 0.100 0.000 1.129 1659 L HN 0.162 nan 8.230 nan 0.000 0.448 1660 S N 2.399 118.153 115.700 0.090 0.000 2.524 1660 S HA 0.178 4.648 4.470 0.001 0.000 0.216 1660 S C -0.454 174.072 174.600 -0.124 0.000 0.987 1660 S CA 0.313 58.519 58.200 0.010 0.000 0.909 1660 S CB -0.017 63.214 63.200 0.053 0.000 0.781 1660 S HN 0.456 nan 8.310 nan 0.000 0.521 1661 Y N 0.897 121.226 120.300 0.049 0.000 2.545 1661 Y HA 0.400 4.956 4.550 0.010 0.000 0.348 1661 Y C -2.517 173.430 175.900 0.078 0.000 1.002 1661 Y CA -2.388 55.769 58.100 0.095 0.000 1.039 1661 Y CB 1.332 39.915 38.460 0.204 0.000 1.271 1661 Y HN -0.154 nan 8.280 nan 0.000 0.467 1662 P HA 0.146 nan 4.420 nan 0.000 0.225 1662 P C -0.829 176.540 177.300 0.115 0.000 1.813 1662 P CA 0.275 63.447 63.100 0.119 0.000 1.013 1662 P CB -0.430 31.318 31.700 0.080 0.000 1.961 1663 L N 1.234 122.530 121.223 0.120 0.000 2.426 1663 L HA 0.124 4.464 4.340 0.001 0.000 0.271 1663 L C 1.798 178.680 176.870 0.019 0.000 1.169 1663 L CA -0.438 54.445 54.840 0.071 0.000 0.836 1663 L CB 0.867 42.964 42.059 0.063 0.000 1.112 1663 L HN 0.004 nan 8.230 nan 0.000 0.465 1664 V N 0.517 120.414 119.914 -0.027 0.000 2.788 1664 V HA 0.058 4.179 4.120 0.001 0.000 0.241 1664 V C 0.664 176.720 176.094 -0.063 0.000 1.083 1664 V CA 0.948 63.220 62.300 -0.046 0.000 1.103 1664 V CB 0.852 32.620 31.823 -0.091 0.000 0.800 1664 V HN 0.941 nan 8.190 nan 0.000 0.476 1665 S N -1.193 114.448 115.700 -0.099 0.000 2.550 1665 S HA 0.742 5.212 4.470 0.001 0.000 0.270 1665 S C -1.388 173.144 174.600 -0.113 0.000 1.145 1665 S CA -0.546 57.594 58.200 -0.100 0.000 0.852 1665 S CB 2.353 65.482 63.200 -0.119 0.000 1.119 1665 S HN 0.145 nan 8.310 nan 0.000 0.465 1666 V N 1.362 121.213 119.914 -0.105 0.000 2.888 1666 V HA 0.865 4.985 4.120 0.001 0.000 0.309 1666 V C -1.618 174.406 176.094 -0.115 0.000 1.114 1666 V CA -0.423 61.805 62.300 -0.120 0.000 0.940 1666 V CB 1.853 33.605 31.823 -0.118 0.000 1.021 1666 V HN 1.077 nan 8.190 nan 0.000 0.426 1667 V N 4.357 124.196 119.914 -0.126 0.000 2.888 1667 V HA 0.570 4.691 4.120 0.001 0.000 0.309 1667 V C -0.240 175.793 176.094 -0.102 0.000 1.114 1667 V CA -0.489 61.750 62.300 -0.102 0.000 0.940 1667 V CB 2.231 34.002 31.823 -0.087 0.000 1.021 1667 V HN 0.925 nan 8.190 nan 0.000 0.426 1668 S N 3.233 118.884 115.700 -0.082 0.000 2.457 1668 S HA 0.540 5.011 4.470 0.001 0.000 0.289 1668 S C -0.560 174.022 174.600 -0.030 0.000 1.163 1668 S CA -0.450 57.711 58.200 -0.065 0.000 1.078 1668 S CB 0.542 63.697 63.200 -0.076 0.000 0.987 1668 S HN 0.766 nan 8.310 nan 0.000 0.482 1669 E N 2.803 123.001 120.200 -0.004 0.000 2.212 1669 E HA 0.372 4.722 4.350 0.001 0.000 0.268 1669 E C -0.203 176.419 176.600 0.037 0.000 0.902 1669 E CA -0.590 55.826 56.400 0.028 0.000 0.779 1669 E CB 1.880 31.620 29.700 0.067 0.000 1.172 1669 E HN 0.575 nan 8.360 nan 0.000 0.409 1670 S N 1.189 116.909 115.700 0.033 0.000 2.511 1670 S HA 0.019 4.490 4.470 0.001 0.000 0.214 1670 S C 1.579 176.201 174.600 0.037 0.000 0.997 1670 S CA 0.341 58.560 58.200 0.032 0.000 0.908 1670 S CB 0.311 63.524 63.200 0.023 0.000 0.803 1670 S HN 0.500 nan 8.310 nan 0.000 0.504 1671 L N 0.747 121.996 121.223 0.043 0.000 2.185 1671 L HA 0.327 4.668 4.340 0.001 0.000 0.198 1671 L C 1.382 178.280 176.870 0.046 0.000 1.079 1671 L CA 1.059 55.922 54.840 0.039 0.000 0.780 1671 L CB -2.088 39.992 42.059 0.036 0.000 0.955 1671 L HN 0.293 nan 8.230 nan 0.000 0.462 1672 T N 0.000 114.600 114.554 0.077 0.000 3.816 1672 T HA 0.000 4.350 4.350 0.001 0.000 0.228 1672 T CA 0.000 62.151 62.100 0.085 0.000 1.349 1672 T CB 0.000 68.956 68.868 0.147 0.000 0.612 1672 T HN 0.000 nan 8.240 nan 0.000 0.658