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 3eto_1_A DATA FIRST_RESID 1449 DATA SEQUENCE AcELPEcQED AGNKVcSLQc NNHAcGWDGG DcSLNFNDPW KNcTQSLQcW DATA SEQUENCE KYFSDGHcDS QcNSAGcLFD GFDcQRAEGQ cNPLYDQYcK DHFSDGHcDQ DATA SEQUENCE GcNSAEcEWD GLDcAEHVPE RLAAGTLVVV VLMPPEQLRN SSFHFLRELS DATA SEQUENCE RVLHTNVVFK RDAHGQQMIF PYYGXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XMDVRGSIVY LEIDNRQcVQ ASSQcFQSAT DATA SEQUENCE DVAAFLGALA SLGSLNIPYK IEAVQSETV 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 1449 A HA 0.000 nan 4.320 nan 0.000 0.244 1449 A C 0.000 177.518 177.584 -0.110 0.000 1.274 1449 A CA 0.000 51.975 52.037 -0.102 0.000 0.836 1449 A CB 0.000 18.963 19.000 -0.062 0.000 0.831 1450 c N 1.600 120.126 118.600 -0.123 0.000 2.373 1450 c HA 0.654 5.227 4.570 0.005 0.000 0.354 1450 c C 1.165 175.197 174.090 -0.097 0.000 1.249 1450 c CA 0.885 57.132 56.329 -0.137 0.000 1.784 1450 c CB -0.398 42.024 42.510 -0.146 0.000 2.408 1450 c HN 1.035 nan 8.230 nan 0.000 0.542 1451 E N 4.779 124.925 120.200 -0.091 0.000 2.351 1451 E HA 0.472 4.825 4.350 0.005 0.000 0.236 1451 E C -0.554 176.013 176.600 -0.055 0.000 1.341 1451 E CA 0.022 56.384 56.400 -0.063 0.000 1.579 1451 E CB -0.063 29.605 29.700 -0.053 0.000 1.393 1451 E HN 0.689 nan 8.360 nan 0.000 0.438 1452 L N -1.020 120.168 121.223 -0.058 0.000 2.705 1452 L HA 0.377 4.720 4.340 0.005 0.000 0.260 1452 L C -2.321 174.521 176.870 -0.047 0.000 0.921 1452 L CA -1.489 53.323 54.840 -0.048 0.000 0.948 1452 L CB 2.739 44.769 42.059 -0.048 0.000 1.427 1452 L HN -0.045 nan 8.230 nan 0.000 0.432 1453 P HA -0.027 nan 4.420 nan 0.000 0.217 1453 P C 0.811 178.092 177.300 -0.032 0.000 1.151 1453 P CA 1.060 64.139 63.100 -0.034 0.000 0.828 1453 P CB 0.438 32.122 31.700 -0.026 0.000 0.788 1454 E N -1.069 119.114 120.200 -0.029 0.000 2.153 1454 E HA -0.142 4.211 4.350 0.005 0.000 0.194 1454 E C 1.725 178.306 176.600 -0.031 0.000 0.988 1454 E CA 0.938 57.323 56.400 -0.025 0.000 0.811 1454 E CB -0.534 29.154 29.700 -0.020 0.000 0.746 1454 E HN 0.230 nan 8.360 nan 0.000 0.466 1455 c N 0.986 119.561 118.600 -0.041 0.000 2.446 1455 c HA -0.076 4.497 4.570 0.005 0.000 0.279 1455 c C 2.442 176.499 174.090 -0.055 0.000 1.366 1455 c CA 0.335 56.633 56.329 -0.051 0.000 1.763 1455 c CB -0.710 41.757 42.510 -0.071 0.000 1.929 1455 c HN 0.469 nan 8.230 nan 0.000 0.509 1456 Q N 0.684 120.452 119.800 -0.052 0.000 2.061 1456 Q HA -0.217 4.126 4.340 0.005 0.000 0.204 1456 Q C 1.767 177.743 176.000 -0.039 0.000 0.984 1456 Q CA 1.465 57.238 55.803 -0.050 0.000 0.846 1456 Q CB -0.234 28.477 28.738 -0.045 0.000 0.902 1456 Q HN 0.723 nan 8.270 nan 0.000 0.421 1457 E N 0.044 120.225 120.200 -0.031 0.000 2.442 1457 E HA -0.086 4.267 4.350 0.005 0.000 0.195 1457 E C 0.744 177.332 176.600 -0.020 0.000 1.030 1457 E CA 0.252 56.637 56.400 -0.024 0.000 0.869 1457 E CB 0.266 29.955 29.700 -0.019 0.000 0.857 1457 E HN 0.218 nan 8.360 nan 0.000 0.505 1458 D N 0.347 120.733 120.400 -0.023 0.000 2.354 1458 D HA 0.065 4.708 4.640 0.005 0.000 0.209 1458 D C 0.048 176.338 176.300 -0.018 0.000 1.015 1458 D CA 0.004 53.994 54.000 -0.016 0.000 0.867 1458 D CB 0.265 41.057 40.800 -0.014 0.000 0.933 1458 D HN 0.057 nan 8.370 nan 0.000 0.520 1459 A N -0.298 122.505 122.820 -0.029 0.000 2.524 1459 A HA 0.461 4.784 4.320 0.005 0.000 0.250 1459 A C 1.381 178.952 177.584 -0.023 0.000 1.078 1459 A CA 0.499 52.516 52.037 -0.034 0.000 0.761 1459 A CB -0.370 18.598 19.000 -0.053 0.000 1.012 1459 A HN 0.485 nan 8.150 nan 0.000 0.500 1460 G N 2.275 111.067 108.800 -0.013 0.000 2.221 1460 G HA2 -0.268 3.695 3.960 0.005 0.000 0.265 1460 G HA3 -0.268 3.695 3.960 0.005 0.000 0.265 1460 G C 0.264 175.164 174.900 0.000 0.000 1.041 1460 G CA 0.535 45.631 45.100 -0.008 0.000 0.807 1460 G HN 1.567 nan 8.290 nan 0.000 0.502 1461 N N -0.601 118.101 118.700 0.005 0.000 2.273 1461 N HA 0.376 5.119 4.740 0.005 0.000 0.231 1461 N C 1.095 176.616 175.510 0.018 0.000 1.134 1461 N CA 0.934 53.990 53.050 0.009 0.000 0.856 1461 N CB 0.007 38.497 38.487 0.005 0.000 1.068 1461 N HN 1.718 nan 8.380 nan 0.000 0.510 1462 K N -1.161 119.253 120.400 0.024 0.000 3.349 1462 K HA -0.133 4.190 4.320 0.005 0.000 0.310 1462 K C -0.191 176.428 176.600 0.033 0.000 1.267 1462 K CA 1.571 57.877 56.287 0.033 0.000 0.920 1462 K CB -2.680 29.844 32.500 0.040 0.000 1.240 1462 K HN 0.254 nan 8.250 nan 0.000 0.453 1463 V N 0.010 119.941 119.914 0.028 0.000 2.525 1463 V HA 0.490 4.612 4.120 0.005 0.000 0.299 1463 V C 0.567 176.679 176.094 0.030 0.000 1.034 1463 V CA -0.910 61.407 62.300 0.028 0.000 0.863 1463 V CB 1.444 33.281 31.823 0.023 0.000 0.999 1463 V HN 0.738 nan 8.190 nan 0.000 0.423 1464 c N 4.980 123.602 118.600 0.036 0.000 2.482 1464 c HA 0.628 5.201 4.570 0.005 0.000 0.378 1464 c C 0.708 174.821 174.090 0.039 0.000 1.284 1464 c CA 0.123 56.478 56.329 0.044 0.000 1.826 1464 c CB -0.623 41.919 42.510 0.053 0.000 2.473 1464 c HN 0.894 nan 8.230 nan 0.000 0.562 1465 S N 6.074 121.796 115.700 0.035 0.000 2.498 1465 S HA 0.371 4.843 4.470 0.005 0.000 0.317 1465 S C 0.949 175.568 174.600 0.032 0.000 1.090 1465 S CA -0.613 57.603 58.200 0.027 0.000 1.089 1465 S CB 1.480 64.688 63.200 0.014 0.000 0.997 1465 S HN 0.816 nan 8.310 nan 0.000 0.470 1466 L N 2.941 124.184 121.223 0.034 0.000 2.079 1466 L HA -0.231 4.112 4.340 0.005 0.000 0.210 1466 L C 2.820 179.710 176.870 0.033 0.000 1.081 1466 L CA 1.425 56.292 54.840 0.044 0.000 0.752 1466 L CB -0.340 41.743 42.059 0.041 0.000 0.896 1466 L HN 0.772 nan 8.230 nan 0.000 0.433 1467 Q N -1.127 118.682 119.800 0.015 0.000 2.291 1467 Q HA -0.157 4.186 4.340 0.005 0.000 0.205 1467 Q C 1.889 177.878 176.000 -0.019 0.000 0.970 1467 Q CA 1.640 57.444 55.803 0.000 0.000 0.876 1467 Q CB -0.363 28.372 28.738 -0.005 0.000 0.935 1467 Q HN 0.483 nan 8.270 nan 0.000 0.455 1468 c N 0.810 119.398 118.600 -0.019 0.000 2.791 1468 c HA 0.225 4.797 4.570 0.005 0.000 0.270 1468 c C 0.879 174.936 174.090 -0.056 0.000 1.257 1468 c CA -0.773 55.523 56.329 -0.054 0.000 1.699 1468 c CB -1.346 41.136 42.510 -0.048 0.000 1.904 1468 c HN 0.458 nan 8.230 nan 0.000 0.603 1469 N N 3.876 122.586 118.700 0.017 0.000 2.971 1469 N HA 0.085 4.828 4.740 0.005 0.000 0.294 1469 N C -0.476 175.107 175.510 0.123 0.000 1.210 1469 N CA 0.303 53.427 53.050 0.122 0.000 1.157 1469 N CB -0.871 37.725 38.487 0.182 0.000 1.450 1469 N HN 0.813 nan 8.380 nan 0.000 0.527 1470 N N -1.844 116.701 118.700 -0.258 0.000 2.708 1470 N HA 0.107 4.850 4.740 0.005 0.000 0.257 1470 N C 0.514 175.132 175.510 -1.486 0.000 1.373 1470 N CA -0.794 51.880 53.050 -0.626 0.000 0.843 1470 N CB 0.646 38.965 38.487 -0.281 0.000 1.503 1470 N HN -0.020 nan 8.380 nan 0.000 0.504 1471 H N 0.467 118.496 119.070 -1.735 0.000 2.319 1471 H HA -0.120 4.438 4.556 0.004 0.000 0.299 1471 H C 1.598 176.317 175.328 -1.015 0.000 1.092 1471 H CA 2.311 57.305 56.048 -1.756 0.000 1.302 1471 H CB -0.102 28.577 29.762 -1.806 0.000 1.373 1471 H HN 0.733 nan 8.280 nan 0.000 0.497 1472 A N 0.371 122.790 122.820 -0.667 0.000 1.958 1472 A HA -0.205 4.118 4.320 0.005 0.000 0.221 1472 A C 2.505 179.797 177.584 -0.487 0.000 1.178 1472 A CA 1.750 53.509 52.037 -0.464 0.000 0.642 1472 A CB -1.001 17.848 19.000 -0.251 0.000 0.816 1472 A HN 0.610 nan 8.150 nan 0.000 0.453 1473 c N -0.987 117.302 118.600 -0.520 0.000 2.688 1473 c HA 0.502 5.075 4.570 0.005 0.000 0.297 1473 c C 1.685 175.508 174.090 -0.446 0.000 1.308 1473 c CA -0.278 55.816 56.329 -0.392 0.000 1.726 1473 c CB -1.261 41.087 42.510 -0.270 0.000 1.982 1473 c HN 1.116 nan 8.230 nan 0.000 0.604 1474 G N 0.750 109.130 108.800 -0.699 0.000 2.323 1474 G HA2 -0.301 3.661 3.960 0.005 0.000 0.292 1474 G HA3 -0.301 3.661 3.960 0.005 0.000 0.292 1474 G C -0.006 174.647 174.900 -0.412 0.000 1.040 1474 G CA 0.122 44.854 45.100 -0.614 0.000 0.942 1474 G HN 0.836 nan 8.290 nan 0.000 0.506 1475 W N -2.132 119.100 121.300 -0.113 0.000 6.111 1475 W HA -0.094 4.568 4.660 0.004 0.000 0.409 1475 W C 0.746 177.241 176.519 -0.040 0.000 1.586 1475 W CA 0.813 58.130 57.345 -0.046 0.000 1.027 1475 W CB -2.149 27.319 29.460 0.013 0.000 2.784 1475 W HN 1.031 nan 8.180 nan 0.000 1.485 1476 D N -0.354 120.040 120.400 -0.011 0.000 2.746 1476 D HA -0.138 4.505 4.640 0.005 0.000 0.236 1476 D C 1.284 177.580 176.300 -0.006 0.000 1.129 1476 D CA 2.899 56.894 54.000 -0.008 0.000 0.691 1476 D CB -1.126 39.694 40.800 0.033 0.000 1.077 1476 D HN 1.458 nan 8.370 nan 0.000 0.432 1477 G N -0.726 108.047 108.800 -0.045 0.000 2.305 1477 G HA2 0.080 4.042 3.960 0.005 0.000 0.287 1477 G HA3 0.080 4.042 3.960 0.005 0.000 0.287 1477 G C 1.500 176.404 174.900 0.007 0.000 1.036 1477 G CA 1.010 46.087 45.100 -0.039 0.000 0.887 1477 G HN 1.761 nan 8.290 nan 0.000 0.505 1478 G N -1.160 107.682 108.800 0.071 0.000 2.199 1478 G HA2 -0.300 3.662 3.960 0.005 0.000 0.254 1478 G HA3 -0.300 3.662 3.960 0.005 0.000 0.254 1478 G C 0.900 175.852 174.900 0.086 0.000 0.982 1478 G CA 0.945 46.103 45.100 0.096 0.000 0.632 1478 G HN 0.636 nan 8.290 nan 0.000 0.529 1479 D N -0.195 120.247 120.400 0.070 0.000 2.218 1479 D HA -0.000 4.642 4.640 0.005 0.000 0.204 1479 D C 2.053 178.397 176.300 0.074 0.000 0.976 1479 D CA 1.409 55.445 54.000 0.059 0.000 0.853 1479 D CB -0.250 40.576 40.800 0.044 0.000 0.939 1479 D HN 0.523 nan 8.370 nan 0.000 0.481 1480 c N 0.345 119.013 118.600 0.113 0.000 2.906 1480 c HA 0.166 4.739 4.570 0.005 0.000 0.274 1480 c C 1.448 175.588 174.090 0.083 0.000 1.257 1480 c CA -0.176 56.222 56.329 0.114 0.000 1.695 1480 c CB -0.718 41.893 42.510 0.168 0.000 1.958 1480 c HN 0.224 nan 8.230 nan 0.000 0.619 1481 S N -0.106 115.645 115.700 0.084 0.000 2.668 1481 S HA 0.443 4.916 4.470 0.005 0.000 0.244 1481 S C 0.369 174.992 174.600 0.038 0.000 1.140 1481 S CA -0.242 57.968 58.200 0.016 0.000 1.134 1481 S CB -0.714 62.509 63.200 0.038 0.000 0.954 1481 S HN 0.460 nan 8.310 nan 0.000 0.490 1482 L N 0.698 121.939 121.223 0.030 0.000 3.865 1482 L HA -0.282 4.061 4.340 0.005 0.000 0.408 1482 L C 0.012 176.918 176.870 0.060 0.000 1.209 1482 L CA 0.309 55.166 54.840 0.028 0.000 0.940 1482 L CB -2.526 39.529 42.059 -0.006 0.000 1.971 1482 L HN 0.599 nan 8.230 nan 0.000 0.899 1483 N N -2.082 116.656 118.700 0.064 0.000 2.753 1483 N HA -0.235 4.508 4.740 0.005 0.000 0.251 1483 N C -0.179 175.367 175.510 0.060 0.000 1.097 1483 N CA 1.606 54.686 53.050 0.049 0.000 0.786 1483 N CB -1.096 37.409 38.487 0.029 0.000 1.137 1483 N HN 0.554 nan 8.380 nan 0.000 0.566 1484 F N 2.084 122.008 119.950 -0.043 0.000 2.391 1484 F HA 0.318 4.848 4.527 0.005 0.000 0.359 1484 F C 0.460 176.242 175.800 -0.029 0.000 1.122 1484 F CA -0.779 57.187 58.000 -0.058 0.000 1.120 1484 F CB 0.411 39.347 39.000 -0.106 0.000 1.142 1484 F HN -0.107 nan 8.300 nan 0.000 0.483 1485 N N 6.340 124.765 118.700 -0.459 0.000 2.442 1485 N HA 0.103 4.846 4.740 0.005 0.000 0.265 1485 N C -1.418 174.008 175.510 -0.140 0.000 1.138 1485 N CA -0.117 52.802 53.050 -0.219 0.000 0.956 1485 N CB 0.255 38.608 38.487 -0.222 0.000 1.067 1485 N HN 0.512 nan 8.380 nan 0.000 0.474 1486 D N 1.366 121.843 120.400 0.128 0.000 3.133 1486 D HA -0.112 4.530 4.640 0.005 0.000 0.239 1486 D C -1.849 174.633 176.300 0.303 0.000 1.136 1486 D CA -0.100 54.057 54.000 0.262 0.000 0.898 1486 D CB -0.687 40.197 40.800 0.139 0.000 0.959 1486 D HN 0.416 nan 8.370 nan 0.000 0.415 1487 P HA -0.168 nan 4.420 nan 0.000 0.217 1487 P C 1.282 178.434 177.300 -0.245 0.000 1.151 1487 P CA 1.241 64.250 63.100 -0.151 0.000 0.849 1487 P CB 0.073 31.277 31.700 -0.828 0.000 0.787 1488 W N 0.327 121.710 121.300 0.137 0.000 3.353 1488 W HA 0.129 4.791 4.660 0.003 0.000 0.304 1488 W C 1.599 178.242 176.519 0.207 0.000 1.273 1488 W CA 0.229 57.687 57.345 0.189 0.000 1.773 1488 W CB -0.441 29.225 29.460 0.343 0.000 1.095 1488 W HN 0.187 nan 8.180 nan 0.000 0.676 1489 K N 0.555 121.153 120.400 0.331 0.000 2.218 1489 K HA -0.194 4.129 4.320 0.005 0.000 0.205 1489 K C 0.829 177.540 176.600 0.186 0.000 1.046 1489 K CA 1.375 57.801 56.287 0.233 0.000 0.933 1489 K CB -0.378 32.208 32.500 0.144 0.000 0.728 1489 K HN -0.043 nan 8.250 nan 0.000 0.454 1490 N N 0.375 119.172 118.700 0.163 0.000 2.313 1490 N HA 0.031 4.774 4.740 0.005 0.000 0.207 1490 N C -0.747 174.846 175.510 0.138 0.000 1.141 1490 N CA 0.034 53.158 53.050 0.123 0.000 0.830 1490 N CB 0.222 38.758 38.487 0.081 0.000 1.008 1490 N HN 0.210 nan 8.380 nan 0.000 0.481 1491 c N 0.896 119.623 118.600 0.211 0.000 2.417 1491 c HA 0.347 4.919 4.570 0.005 0.000 0.324 1491 c C 0.539 174.757 174.090 0.212 0.000 1.240 1491 c CA -0.395 56.068 56.329 0.224 0.000 1.632 1491 c CB 0.276 42.996 42.510 0.349 0.000 2.241 1491 c HN 0.264 nan 8.230 nan 0.000 0.499 1492 T N 5.030 119.674 114.554 0.149 0.000 2.738 1492 T HA -0.047 4.305 4.350 0.005 0.000 0.277 1492 T C 1.059 175.843 174.700 0.139 0.000 0.981 1492 T CA 0.792 62.965 62.100 0.123 0.000 1.211 1492 T CB 0.530 69.446 68.868 0.080 0.000 0.932 1492 T HN 0.856 nan 8.240 nan 0.000 0.522 1493 Q N 2.954 122.858 119.800 0.173 0.000 2.135 1493 Q HA -0.135 4.207 4.340 0.005 0.000 0.204 1493 Q C 2.408 178.493 176.000 0.142 0.000 0.981 1493 Q CA 1.954 57.899 55.803 0.238 0.000 0.856 1493 Q CB -0.212 28.678 28.738 0.253 0.000 0.902 1493 Q HN 0.861 nan 8.270 nan 0.000 0.425 1494 S N -0.819 114.928 115.700 0.079 0.000 2.442 1494 S HA -0.103 4.370 4.470 0.005 0.000 0.236 1494 S C 1.736 176.310 174.600 -0.043 0.000 1.007 1494 S CA 0.727 58.944 58.200 0.028 0.000 0.965 1494 S CB -0.363 62.856 63.200 0.033 0.000 0.773 1494 S HN 0.411 nan 8.310 nan 0.000 0.504 1495 L N 0.601 121.789 121.223 -0.058 0.000 2.275 1495 L HA 0.002 4.345 4.340 0.005 0.000 0.215 1495 L C 0.988 177.702 176.870 -0.261 0.000 1.119 1495 L CA 0.702 55.486 54.840 -0.093 0.000 0.790 1495 L CB -0.846 41.195 42.059 -0.030 0.000 0.919 1495 L HN 0.377 nan 8.230 nan 0.000 0.443 1496 Q N -1.624 117.783 119.800 -0.654 0.000 2.451 1496 Q HA -0.291 4.052 4.340 0.005 0.000 0.305 1496 Q C 1.283 176.384 176.000 -1.498 0.000 1.345 1496 Q CA 0.409 55.214 55.803 -1.663 0.000 0.854 1496 Q CB -2.381 25.752 28.738 -1.008 0.000 1.162 1496 Q HN 0.539 nan 8.270 nan 0.000 0.440 1497 c N -1.012 117.050 118.600 -0.896 0.000 2.432 1497 c HA -0.139 4.434 4.570 0.005 0.000 0.282 1497 c C 2.212 176.037 174.090 -0.441 0.000 1.388 1497 c CA 0.850 57.006 56.329 -0.288 0.000 1.777 1497 c CB -1.281 41.311 42.510 0.137 0.000 1.882 1497 c HN 0.929 nan 8.230 nan 0.000 0.520 1498 W N 1.914 122.683 121.300 -0.885 0.000 2.421 1498 W HA -0.061 4.601 4.660 0.003 0.000 0.270 1498 W C 1.815 178.015 176.519 -0.532 0.000 1.233 1498 W CA 0.783 57.398 57.345 -1.217 0.000 1.226 1498 W CB -0.958 27.464 29.460 -1.729 0.000 1.121 1498 W HN 0.151 nan 8.180 nan 0.000 0.579 1499 K N -0.313 119.509 120.400 -0.963 0.000 2.288 1499 K HA -0.084 4.239 4.320 0.005 0.000 0.201 1499 K C 0.822 177.004 176.600 -0.697 0.000 1.048 1499 K CA 1.286 57.060 56.287 -0.855 0.000 0.956 1499 K CB -0.355 31.351 32.500 -1.324 0.000 0.746 1499 K HN 0.386 nan 8.250 nan 0.000 0.461 1500 Y N -1.466 118.800 120.300 -0.057 0.000 2.453 1500 Y HA 0.172 4.725 4.550 0.004 0.000 0.247 1500 Y C 0.372 176.344 175.900 0.121 0.000 1.124 1500 Y CA -1.214 56.904 58.100 0.031 0.000 1.243 1500 Y CB 0.190 38.650 38.460 0.000 0.000 1.213 1500 Y HN -0.126 nan 8.280 nan 0.000 0.523 1501 F N 2.403 122.433 119.950 0.133 0.000 2.593 1501 F HA 0.075 4.605 4.527 0.005 0.000 0.393 1501 F C 1.323 177.198 175.800 0.125 0.000 1.037 1501 F CA 0.476 58.586 58.000 0.183 0.000 1.195 1501 F CB 0.434 39.633 39.000 0.330 0.000 1.034 1501 F HN 0.037 nan 8.300 nan 0.000 0.552 1502 S N 3.721 119.104 115.700 -0.528 0.000 3.631 1502 S HA -0.244 4.228 4.470 0.005 0.000 0.366 1502 S C 0.217 174.755 174.600 -0.104 0.000 0.993 1502 S CA 0.979 58.916 58.200 -0.439 0.000 1.167 1502 S CB -1.452 61.286 63.200 -0.769 0.000 0.909 1502 S HN 0.930 nan 8.310 nan 0.000 0.478 1503 D N -0.447 119.954 120.400 0.002 0.000 2.501 1503 D HA 0.409 5.052 4.640 0.005 0.000 0.226 1503 D C 1.411 177.761 176.300 0.083 0.000 1.198 1503 D CA 0.575 54.615 54.000 0.068 0.000 0.830 1503 D CB -0.345 40.528 40.800 0.121 0.000 1.014 1503 D HN 0.897 nan 8.370 nan 0.000 0.496 1504 G N 0.325 109.161 108.800 0.061 0.000 2.220 1504 G HA2 -0.337 3.625 3.960 0.005 0.000 0.269 1504 G HA3 -0.337 3.625 3.960 0.005 0.000 0.269 1504 G C 0.053 175.023 174.900 0.117 0.000 0.977 1504 G CA 0.794 45.939 45.100 0.075 0.000 0.634 1504 G HN 0.755 nan 8.290 nan 0.000 0.539 1505 H N -0.453 118.633 119.070 0.025 0.000 2.469 1505 H HA 0.586 5.144 4.556 0.004 0.000 0.342 1505 H C 0.483 175.819 175.328 0.014 0.000 1.115 1505 H CA -0.291 55.767 56.048 0.017 0.000 1.204 1505 H CB 1.186 30.956 29.762 0.015 0.000 1.492 1505 H HN 0.453 nan 8.280 nan 0.000 0.499 1506 c N 5.172 123.444 118.600 -0.547 0.000 2.619 1506 c HA 0.199 4.772 4.570 0.005 0.000 0.389 1506 c C -0.474 173.368 174.090 -0.412 0.000 1.314 1506 c CA -0.276 55.830 56.329 -0.372 0.000 1.678 1506 c CB -1.992 40.353 42.510 -0.276 0.000 2.398 1506 c HN 0.864 nan 8.230 nan 0.000 0.582 1507 D N 3.885 124.198 120.400 -0.144 0.000 2.479 1507 D HA 0.156 4.799 4.640 0.005 0.000 0.247 1507 D C 1.181 177.450 176.300 -0.052 0.000 1.119 1507 D CA 0.002 53.945 54.000 -0.095 0.000 0.922 1507 D CB 1.065 41.819 40.800 -0.077 0.000 1.014 1507 D HN 0.742 nan 8.370 nan 0.000 0.510 1508 S N 1.938 117.601 115.700 -0.061 0.000 2.474 1508 S HA -0.246 4.227 4.470 0.005 0.000 0.235 1508 S C 1.846 176.447 174.600 0.003 0.000 0.997 1508 S CA 0.401 58.590 58.200 -0.020 0.000 0.949 1508 S CB -0.082 63.102 63.200 -0.028 0.000 0.766 1508 S HN 0.479 nan 8.310 nan 0.000 0.517 1509 Q N 0.404 120.195 119.800 -0.015 0.000 2.436 1509 Q HA 0.027 4.369 4.340 0.005 0.000 0.209 1509 Q C 1.304 177.323 176.000 0.032 0.000 0.965 1509 Q CA 1.092 56.894 55.803 -0.001 0.000 0.910 1509 Q CB -1.078 27.643 28.738 -0.028 0.000 0.980 1509 Q HN 0.650 nan 8.270 nan 0.000 0.491 1510 c N 1.391 120.023 118.600 0.053 0.000 3.104 1510 c HA 0.268 4.840 4.570 0.005 0.000 0.284 1510 c C 0.893 175.061 174.090 0.130 0.000 1.326 1510 c CA -0.578 55.819 56.329 0.112 0.000 1.725 1510 c CB -1.193 41.416 42.510 0.164 0.000 2.156 1510 c HN 0.398 nan 8.230 nan 0.000 0.638 1511 N N 2.552 121.318 118.700 0.110 0.000 3.245 1511 N HA 0.113 4.856 4.740 0.005 0.000 0.296 1511 N C -0.126 175.497 175.510 0.187 0.000 1.254 1511 N CA 0.282 53.429 53.050 0.162 0.000 1.190 1511 N CB -0.014 38.545 38.487 0.120 0.000 1.460 1511 N HN 0.617 nan 8.380 nan 0.000 0.538 1512 S N -0.828 114.937 115.700 0.108 0.000 2.595 1512 S HA 0.704 5.177 4.470 0.005 0.000 0.281 1512 S C 1.097 175.431 174.600 -0.443 0.000 1.117 1512 S CA -0.408 57.797 58.200 0.007 0.000 0.873 1512 S CB 1.287 64.500 63.200 0.022 0.000 1.108 1512 S HN 0.170 nan 8.310 nan 0.000 0.477 1513 A N 1.794 124.214 122.820 -0.667 0.000 1.892 1513 A HA 0.070 4.393 4.320 0.005 0.000 0.218 1513 A C 2.091 179.479 177.584 -0.327 0.000 1.188 1513 A CA 2.251 53.713 52.037 -0.958 0.000 0.631 1513 A CB -1.779 17.041 19.000 -0.298 0.000 0.822 1513 A HN 1.438 nan 8.150 nan 0.000 0.447 1514 G N -1.710 107.010 108.800 -0.133 0.000 2.471 1514 G HA2 -0.112 3.851 3.960 0.005 0.000 0.219 1514 G HA3 -0.112 3.851 3.960 0.005 0.000 0.219 1514 G C 1.071 175.981 174.900 0.017 0.000 1.125 1514 G CA 1.211 46.298 45.100 -0.022 0.000 0.775 1514 G HN 0.553 nan 8.290 nan 0.000 0.548 1515 c N 1.110 119.719 118.600 0.014 0.000 2.480 1515 c HA 0.438 5.010 4.570 0.005 0.000 0.317 1515 c C 1.205 175.363 174.090 0.114 0.000 1.300 1515 c CA -0.802 55.611 56.329 0.141 0.000 1.706 1515 c CB -1.826 40.785 42.510 0.169 0.000 1.840 1515 c HN 0.533 nan 8.230 nan 0.000 0.596 1516 L N -1.271 119.936 121.223 -0.028 0.000 3.976 1516 L HA -0.277 4.066 4.340 0.005 0.000 0.418 1516 L C 0.472 177.461 176.870 0.199 0.000 1.177 1516 L CA 0.027 54.969 54.840 0.170 0.000 0.968 1516 L CB -2.578 39.565 42.059 0.139 0.000 1.933 1516 L HN 0.381 nan 8.230 nan 0.000 0.976 1517 F N -1.264 118.726 119.950 0.067 0.000 3.100 1517 F HA -0.276 4.254 4.527 0.005 0.000 0.284 1517 F C 1.274 177.041 175.800 -0.055 0.000 0.875 1517 F CA 1.628 59.559 58.000 -0.114 0.000 1.039 1517 F CB -2.122 36.600 39.000 -0.463 0.000 1.111 1517 F HN 0.563 nan 8.300 nan 0.000 0.575 1518 D N -0.277 120.267 120.400 0.240 0.000 2.911 1518 D HA -0.135 4.508 4.640 0.005 0.000 0.227 1518 D C 1.278 177.531 176.300 -0.078 0.000 1.164 1518 D CA 2.144 56.260 54.000 0.194 0.000 0.782 1518 D CB -1.164 39.710 40.800 0.124 0.000 1.094 1518 D HN 1.526 nan 8.370 nan 0.000 0.425 1519 G N -0.885 107.787 108.800 -0.214 0.000 2.168 1519 G HA2 -0.301 3.662 3.960 0.005 0.000 0.257 1519 G HA3 -0.301 3.662 3.960 0.005 0.000 0.257 1519 G C 0.838 175.634 174.900 -0.174 0.000 0.997 1519 G CA 0.242 44.978 45.100 -0.606 0.000 0.708 1519 G HN 0.922 nan 8.290 nan 0.000 0.520 1520 F N -1.852 118.115 119.950 0.029 0.000 2.884 1520 F HA -0.198 4.332 4.527 0.005 0.000 0.294 1520 F C 1.335 177.103 175.800 -0.052 0.000 0.723 1520 F CA 0.754 58.698 58.000 -0.094 0.000 1.294 1520 F CB -1.988 36.782 39.000 -0.384 0.000 1.551 1520 F HN 0.298 nan 8.300 nan 0.000 0.363 1521 D N -0.599 119.839 120.400 0.064 0.000 2.178 1521 D HA -0.092 4.551 4.640 0.005 0.000 0.201 1521 D C 1.883 178.197 176.300 0.023 0.000 0.980 1521 D CA 1.706 55.726 54.000 0.034 0.000 0.842 1521 D CB -0.225 40.574 40.800 -0.001 0.000 0.948 1521 D HN 0.529 nan 8.370 nan 0.000 0.472 1522 c N 0.608 119.226 118.600 0.029 0.000 2.626 1522 c HA 0.146 4.719 4.570 0.005 0.000 0.266 1522 c C 1.152 175.254 174.090 0.021 0.000 1.317 1522 c CA -0.608 55.724 56.329 0.004 0.000 1.716 1522 c CB -1.207 41.306 42.510 0.004 0.000 1.819 1522 c HN 0.250 nan 8.230 nan 0.000 0.578 1523 Q N 1.914 121.749 119.800 0.059 0.000 2.259 1523 Q HA 0.234 4.577 4.340 0.005 0.000 0.249 1523 Q C 0.518 176.538 176.000 0.034 0.000 0.914 1523 Q CA -0.419 55.415 55.803 0.051 0.000 0.904 1523 Q CB 0.701 29.496 28.738 0.096 0.000 1.213 1523 Q HN 0.616 nan 8.270 nan 0.000 0.428 1524 R N 1.778 122.286 120.500 0.013 0.000 2.537 1524 R HA 0.172 4.515 4.340 0.005 0.000 0.281 1524 R C -0.677 175.626 176.300 0.005 0.000 0.988 1524 R CA 0.230 56.333 56.100 0.005 0.000 1.077 1524 R CB 0.224 30.523 30.300 -0.002 0.000 0.932 1524 R HN 0.509 nan 8.270 nan 0.000 0.409 1525 A N 3.128 125.950 122.820 0.003 0.000 2.498 1525 A HA 0.027 4.350 4.320 0.005 0.000 0.239 1525 A C 0.752 178.318 177.584 -0.029 0.000 1.068 1525 A CA 0.071 52.107 52.037 -0.002 0.000 0.766 1525 A CB 0.104 19.104 19.000 0.000 0.000 1.003 1525 A HN 1.025 nan 8.150 nan 0.000 0.497 1526 E N 2.357 122.525 120.200 -0.054 0.000 2.485 1526 E HA 0.423 4.775 4.350 0.005 0.000 0.213 1526 E C 0.891 177.435 176.600 -0.094 0.000 0.923 1526 E CA 0.182 56.525 56.400 -0.094 0.000 1.054 1526 E CB -0.090 29.514 29.700 -0.160 0.000 1.077 1526 E HN 1.746 nan 8.360 nan 0.000 0.509 1527 G N 2.394 111.150 108.800 -0.073 0.000 2.741 1527 G HA2 -0.253 3.710 3.960 0.005 0.000 0.222 1527 G HA3 -0.253 3.710 3.960 0.005 0.000 0.222 1527 G C -0.492 174.356 174.900 -0.087 0.000 1.364 1527 G CA -0.033 45.028 45.100 -0.065 0.000 0.866 1527 G HN 0.371 nan 8.290 nan 0.000 0.555 1528 Q N -0.901 118.856 119.800 -0.072 0.000 2.180 1528 Q HA 0.516 4.859 4.340 0.005 0.000 0.241 1528 Q C 0.572 176.524 176.000 -0.079 0.000 0.970 1528 Q CA -0.293 55.462 55.803 -0.079 0.000 0.919 1528 Q CB 1.034 29.740 28.738 -0.054 0.000 1.222 1528 Q HN 1.325 nan 8.270 nan 0.000 0.482 1529 c N 2.701 121.256 118.600 -0.076 0.000 2.592 1529 c HA 0.014 4.587 4.570 0.005 0.000 0.408 1529 c C 0.755 174.829 174.090 -0.026 0.000 1.436 1529 c CA -0.130 56.171 56.329 -0.047 0.000 1.595 1529 c CB -1.562 40.931 42.510 -0.028 0.000 2.487 1529 c HN 0.842 nan 8.230 nan 0.000 0.610 1530 N N 6.652 125.344 118.700 -0.014 0.000 2.034 1530 N HA -0.072 4.670 4.740 0.005 0.000 0.293 1530 N C -1.345 174.098 175.510 -0.111 0.000 1.336 1530 N CA -0.385 52.621 53.050 -0.072 0.000 0.819 1530 N CB 0.790 39.238 38.487 -0.064 0.000 1.071 1530 N HN 0.511 nan 8.380 nan 0.000 0.495 1531 P HA -0.146 nan 4.420 nan 0.000 0.218 1531 P C 1.576 178.789 177.300 -0.144 0.000 1.148 1531 P CA 0.413 63.452 63.100 -0.102 0.000 0.822 1531 P CB 0.250 31.895 31.700 -0.092 0.000 0.784 1532 L N -1.528 119.510 121.223 -0.308 0.000 2.083 1532 L HA -0.137 4.206 4.340 0.005 0.000 0.209 1532 L C 1.617 178.322 176.870 -0.274 0.000 1.083 1532 L CA 1.883 56.467 54.840 -0.428 0.000 0.752 1532 L CB -1.338 40.221 42.059 -0.833 0.000 0.899 1532 L HN 0.093 nan 8.230 nan 0.000 0.433 1533 Y N -2.765 117.540 120.300 0.008 0.000 2.481 1533 Y HA 0.109 4.662 4.550 0.004 0.000 0.247 1533 Y C 1.831 177.791 175.900 0.100 0.000 1.151 1533 Y CA -0.033 58.088 58.100 0.035 0.000 1.238 1533 Y CB 0.166 38.615 38.460 -0.017 0.000 1.179 1533 Y HN 0.167 nan 8.280 nan 0.000 0.524 1534 D N 0.862 121.358 120.400 0.159 0.000 2.144 1534 D HA -0.189 4.454 4.640 0.005 0.000 0.200 1534 D C 2.138 178.518 176.300 0.133 0.000 0.978 1534 D CA 1.235 55.307 54.000 0.120 0.000 0.833 1534 D CB 0.309 41.134 40.800 0.042 0.000 0.961 1534 D HN 0.128 nan 8.370 nan 0.000 0.470 1535 Q N -0.992 118.888 119.800 0.133 0.000 2.079 1535 Q HA -0.160 4.183 4.340 0.005 0.000 0.200 1535 Q C 1.820 177.925 176.000 0.175 0.000 0.974 1535 Q CA 1.358 57.228 55.803 0.113 0.000 0.840 1535 Q CB -0.657 28.133 28.738 0.087 0.000 0.898 1535 Q HN 0.564 nan 8.270 nan 0.000 0.430 1536 Y N -0.476 119.916 120.300 0.153 0.000 2.097 1536 Y HA -0.326 4.227 4.550 0.004 0.000 0.282 1536 Y C 2.284 178.370 175.900 0.309 0.000 1.152 1536 Y CA 2.038 60.288 58.100 0.250 0.000 1.136 1536 Y CB -0.602 37.954 38.460 0.159 0.000 0.975 1536 Y HN 0.239 nan 8.280 nan 0.000 0.498 1537 c N 1.175 120.046 118.600 0.451 0.000 2.413 1537 c HA -0.208 4.365 4.570 0.005 0.000 0.276 1537 c C 2.636 176.844 174.090 0.197 0.000 1.236 1537 c CA 1.576 58.097 56.329 0.321 0.000 1.735 1537 c CB -1.065 41.605 42.510 0.267 0.000 2.031 1537 c HN 0.561 nan 8.230 nan 0.000 0.474 1538 K N 0.664 121.136 120.400 0.120 0.000 2.032 1538 K HA -0.174 4.149 4.320 0.005 0.000 0.209 1538 K C 1.408 178.020 176.600 0.019 0.000 1.048 1538 K CA 1.809 58.126 56.287 0.050 0.000 0.927 1538 K CB -0.388 32.103 32.500 -0.015 0.000 0.712 1538 K HN 0.482 nan 8.250 nan 0.000 0.441 1539 D N -0.248 120.106 120.400 -0.076 0.000 2.312 1539 D HA -0.073 4.569 4.640 0.005 0.000 0.211 1539 D C 0.973 176.957 176.300 -0.526 0.000 0.964 1539 D CA 1.168 54.996 54.000 -0.287 0.000 0.877 1539 D CB -0.022 40.553 40.800 -0.374 0.000 0.924 1539 D HN 0.384 nan 8.370 nan 0.000 0.515 1540 H N -1.702 117.252 119.070 -0.194 0.000 2.672 1540 H HA 0.196 4.755 4.556 0.004 0.000 0.277 1540 H C -0.277 175.011 175.328 -0.066 0.000 1.074 1540 H CA -0.601 55.323 56.048 -0.206 0.000 1.173 1540 H CB 0.018 29.517 29.762 -0.440 0.000 1.558 1540 H HN -0.016 nan 8.280 nan 0.000 0.539 1541 F N 1.682 121.595 119.950 -0.061 0.000 2.541 1541 F HA 0.160 4.690 4.527 0.004 0.000 0.378 1541 F C 1.053 176.800 175.800 -0.089 0.000 1.068 1541 F CA 0.142 58.132 58.000 -0.017 0.000 1.199 1541 F CB 0.465 39.485 39.000 0.034 0.000 1.091 1541 F HN 0.055 nan 8.300 nan 0.000 0.555 1542 S N 3.680 118.907 115.700 -0.788 0.000 3.614 1542 S HA -0.241 4.232 4.470 0.005 0.000 0.360 1542 S C 0.540 174.856 174.600 -0.473 0.000 1.023 1542 S CA 1.032 58.825 58.200 -0.678 0.000 1.114 1542 S CB -1.507 61.207 63.200 -0.810 0.000 0.907 1542 S HN 0.927 nan 8.310 nan 0.000 0.470 1543 D N -0.227 119.952 120.400 -0.368 0.000 2.340 1543 D HA 0.376 5.018 4.640 0.005 0.000 0.217 1543 D C 1.422 177.454 176.300 -0.446 0.000 1.081 1543 D CA 0.785 54.570 54.000 -0.358 0.000 0.842 1543 D CB -0.493 40.185 40.800 -0.204 0.000 0.934 1543 D HN 0.945 nan 8.370 nan 0.000 0.511 1544 G N 0.271 108.825 108.800 -0.410 0.000 2.176 1544 G HA2 -0.223 3.740 3.960 0.005 0.000 0.253 1544 G HA3 -0.223 3.740 3.960 0.005 0.000 0.253 1544 G C -0.231 174.310 174.900 -0.600 0.000 0.979 1544 G CA 0.046 44.852 45.100 -0.491 0.000 0.641 1544 G HN 0.576 nan 8.290 nan 0.000 0.530 1545 H N -0.796 118.240 119.070 -0.058 0.000 2.689 1545 H HA 0.464 5.023 4.556 0.005 0.000 0.346 1545 H C 0.272 175.587 175.328 -0.021 0.000 1.037 1545 H CA -0.479 55.551 56.048 -0.031 0.000 1.234 1545 H CB 1.036 30.792 29.762 -0.010 0.000 1.572 1545 H HN 0.324 nan 8.280 nan 0.000 0.524 1546 c N 4.324 122.974 118.600 0.084 0.000 2.633 1546 c HA 0.059 4.631 4.570 0.005 0.000 0.415 1546 c C 0.075 174.208 174.090 0.072 0.000 1.393 1546 c CA 0.144 56.504 56.329 0.051 0.000 1.700 1546 c CB -1.174 41.350 42.510 0.024 0.000 2.541 1546 c HN 0.639 nan 8.230 nan 0.000 0.603 1547 D N 5.640 126.089 120.400 0.081 0.000 2.446 1547 D HA 0.110 4.752 4.640 0.005 0.000 0.251 1547 D C 0.617 176.958 176.300 0.068 0.000 1.137 1547 D CA -0.257 53.801 54.000 0.097 0.000 0.890 1547 D CB 1.419 42.338 40.800 0.197 0.000 1.071 1547 D HN 0.681 nan 8.370 nan 0.000 0.528 1548 Q N 1.123 120.939 119.800 0.025 0.000 2.167 1548 Q HA -0.064 4.278 4.340 0.005 0.000 0.202 1548 Q C 1.982 177.978 176.000 -0.006 0.000 0.970 1548 Q CA 0.753 56.568 55.803 0.020 0.000 0.855 1548 Q CB -0.054 28.687 28.738 0.005 0.000 0.911 1548 Q HN 0.563 nan 8.270 nan 0.000 0.438 1549 G N -0.293 108.467 108.800 -0.067 0.000 2.498 1549 G HA2 -0.198 3.765 3.960 0.005 0.000 0.219 1549 G HA3 -0.198 3.765 3.960 0.005 0.000 0.219 1549 G C 1.222 176.086 174.900 -0.059 0.000 1.119 1549 G CA 0.856 45.877 45.100 -0.132 0.000 0.766 1549 G HN 0.382 nan 8.290 nan 0.000 0.552 1550 c N -0.076 118.539 118.600 0.026 0.000 3.038 1550 c HA 0.268 4.840 4.570 0.005 0.000 0.279 1550 c C 1.163 175.283 174.090 0.050 0.000 1.276 1550 c CA -1.066 55.308 56.329 0.075 0.000 1.697 1550 c CB -0.926 41.690 42.510 0.177 0.000 2.032 1550 c HN 0.391 nan 8.230 nan 0.000 0.636 1551 N N 2.510 121.246 118.700 0.061 0.000 3.298 1551 N HA 0.127 4.870 4.740 0.005 0.000 0.292 1551 N C -0.116 175.452 175.510 0.097 0.000 1.271 1551 N CA 0.277 53.418 53.050 0.152 0.000 1.184 1551 N CB -0.057 38.539 38.487 0.182 0.000 1.452 1551 N HN 0.622 nan 8.380 nan 0.000 0.534 1552 S N -1.039 114.491 115.700 -0.283 0.000 2.618 1552 S HA 0.718 5.191 4.470 0.005 0.000 0.277 1552 S C 1.017 174.701 174.600 -1.526 0.000 1.138 1552 S CA -0.397 57.335 58.200 -0.780 0.000 0.844 1552 S CB 1.097 64.075 63.200 -0.370 0.000 1.127 1552 S HN 0.141 nan 8.310 nan 0.000 0.474 1553 A N 1.529 123.334 122.820 -1.692 0.000 1.883 1553 A HA -0.135 4.187 4.320 0.005 0.000 0.217 1553 A C 2.112 179.249 177.584 -0.745 0.000 1.186 1553 A CA 1.838 53.108 52.037 -1.278 0.000 0.624 1553 A CB -1.203 17.475 19.000 -0.536 0.000 0.822 1553 A HN 1.000 nan 8.150 nan 0.000 0.444 1554 E N -0.426 119.467 120.200 -0.512 0.000 2.265 1554 E HA -0.180 4.172 4.350 0.005 0.000 0.196 1554 E C 1.119 177.553 176.600 -0.277 0.000 0.996 1554 E CA 1.526 57.722 56.400 -0.341 0.000 0.832 1554 E CB -0.673 28.890 29.700 -0.229 0.000 0.756 1554 E HN 0.516 nan 8.360 nan 0.000 0.491 1555 c N 1.302 119.720 118.600 -0.304 0.000 2.668 1555 c HA 0.289 4.862 4.570 0.005 0.000 0.301 1555 c C -0.064 173.961 174.090 -0.108 0.000 1.351 1555 c CA -0.336 55.901 56.329 -0.153 0.000 1.757 1555 c CB -1.200 41.274 42.510 -0.059 0.000 2.179 1555 c HN 0.321 nan 8.230 nan 0.000 0.586 1556 E N -1.343 118.706 120.200 -0.251 0.000 2.637 1556 E HA -0.258 4.095 4.350 0.005 0.000 0.265 1556 E C 0.000 176.696 176.600 0.160 0.000 1.073 1556 E CA 0.679 57.054 56.400 -0.041 0.000 0.778 1556 E CB -2.349 27.448 29.700 0.162 0.000 1.362 1556 E HN 0.787 nan 8.360 nan 0.000 0.413 1557 W N -1.206 120.136 121.300 0.071 0.000 5.950 1557 W HA -0.306 4.357 4.660 0.005 0.000 0.383 1557 W C 0.830 177.376 176.519 0.045 0.000 1.418 1557 W CA 0.887 58.257 57.345 0.041 0.000 0.994 1557 W CB -1.934 27.530 29.460 0.008 0.000 2.552 1557 W HN 0.485 nan 8.180 nan 0.000 1.551 1558 D N -0.454 120.083 120.400 0.227 0.000 2.811 1558 D HA -0.197 4.446 4.640 0.005 0.000 0.231 1558 D C 1.346 177.596 176.300 -0.084 0.000 1.157 1558 D CA 2.867 56.957 54.000 0.149 0.000 0.716 1558 D CB -1.113 39.753 40.800 0.110 0.000 1.077 1558 D HN 1.271 nan 8.370 nan 0.000 0.428 1559 G N -0.654 108.093 108.800 -0.088 0.000 2.221 1559 G HA2 -0.278 3.685 3.960 0.005 0.000 0.265 1559 G HA3 -0.278 3.685 3.960 0.005 0.000 0.265 1559 G C 1.087 175.872 174.900 -0.192 0.000 1.041 1559 G CA 0.329 45.159 45.100 -0.450 0.000 0.807 1559 G HN 1.345 nan 8.290 nan 0.000 0.502 1560 L N -2.683 118.528 121.223 -0.020 0.000 5.081 1560 L HA -0.269 4.074 4.340 0.005 0.000 0.423 1560 L C 1.746 178.577 176.870 -0.066 0.000 1.019 1560 L CA 1.241 56.063 54.840 -0.029 0.000 1.223 1560 L CB -1.422 40.612 42.059 -0.042 0.000 1.940 1560 L HN 0.357 nan 8.230 nan 0.000 0.675 1561 D N -0.082 120.265 120.400 -0.089 0.000 2.221 1561 D HA -0.114 4.528 4.640 0.005 0.000 0.204 1561 D C 1.646 177.908 176.300 -0.064 0.000 0.982 1561 D CA 1.821 55.765 54.000 -0.094 0.000 0.857 1561 D CB -0.108 40.637 40.800 -0.092 0.000 0.934 1561 D HN 0.593 nan 8.370 nan 0.000 0.475 1562 c N 0.062 118.646 118.600 -0.027 0.000 2.754 1562 c HA 0.495 5.068 4.570 0.005 0.000 0.276 1562 c C 1.640 175.695 174.090 -0.059 0.000 1.264 1562 c CA -0.315 56.000 56.329 -0.023 0.000 1.700 1562 c CB -0.783 41.748 42.510 0.034 0.000 1.885 1562 c HN 0.238 nan 8.230 nan 0.000 0.607 1563 A N 0.917 123.687 122.820 -0.084 0.000 2.631 1563 A HA 0.187 4.509 4.320 0.005 0.000 0.294 1563 A C 1.850 179.358 177.584 -0.126 0.000 1.156 1563 A CA 0.022 52.000 52.037 -0.097 0.000 0.963 1563 A CB -0.183 18.758 19.000 -0.098 0.000 1.202 1563 A HN 0.556 nan 8.150 nan 0.000 0.523 1564 E N 0.286 120.360 120.200 -0.210 0.000 2.267 1564 E HA -0.234 4.118 4.350 0.005 0.000 0.197 1564 E C 0.319 176.780 176.600 -0.232 0.000 0.998 1564 E CA 1.297 57.543 56.400 -0.256 0.000 0.830 1564 E CB -0.528 28.965 29.700 -0.345 0.000 0.751 1564 E HN 0.702 nan 8.360 nan 0.000 0.491 1565 H N 0.348 119.404 119.070 -0.023 0.000 2.529 1565 H HA 0.293 4.852 4.556 0.004 0.000 0.277 1565 H C 0.006 175.316 175.328 -0.029 0.000 1.004 1565 H CA -0.102 55.933 56.048 -0.022 0.000 1.167 1565 H CB 0.488 30.238 29.762 -0.019 0.000 1.445 1565 H HN -0.048 nan 8.280 nan 0.000 0.554 1566 V N 4.476 124.410 119.914 0.034 0.000 2.398 1566 V HA 0.246 4.368 4.120 0.005 0.000 0.286 1566 V C -1.882 174.205 176.094 -0.011 0.000 1.026 1566 V CA -1.729 60.570 62.300 -0.002 0.000 0.868 1566 V CB 2.167 33.964 31.823 -0.045 0.000 0.982 1566 V HN 0.077 nan 8.190 nan 0.000 0.443 1567 P HA 0.265 nan 4.420 nan 0.000 0.276 1567 P C -0.249 177.042 177.300 -0.016 0.000 1.244 1567 P CA -0.596 62.500 63.100 -0.006 0.000 0.801 1567 P CB 0.762 32.462 31.700 -0.000 0.000 1.006 1568 E N 0.701 120.895 120.200 -0.011 0.000 2.568 1568 E HA -0.063 4.289 4.350 0.005 0.000 0.262 1568 E C 0.477 177.072 176.600 -0.009 0.000 0.961 1568 E CA 0.561 56.955 56.400 -0.010 0.000 0.945 1568 E CB 0.344 30.045 29.700 0.002 0.000 0.924 1568 E HN 0.287 nan 8.360 nan 0.000 0.467 1569 R N 4.326 124.818 120.500 -0.012 0.000 2.477 1569 R HA 0.210 4.553 4.340 0.005 0.000 0.285 1569 R C -0.898 175.408 176.300 0.009 0.000 1.415 1569 R CA -0.383 55.714 56.100 -0.005 0.000 1.446 1569 R CB 0.064 30.353 30.300 -0.019 0.000 1.110 1569 R HN 0.465 nan 8.270 nan 0.000 0.590 1570 L N 2.686 123.920 121.223 0.019 0.000 2.371 1570 L HA 0.394 4.737 4.340 0.005 0.000 0.272 1570 L C 0.861 177.756 176.870 0.043 0.000 1.124 1570 L CA -0.554 54.305 54.840 0.030 0.000 0.816 1570 L CB 1.252 43.329 42.059 0.031 0.000 1.129 1570 L HN 0.517 nan 8.230 nan 0.000 0.448 1571 A N 2.594 125.448 122.820 0.057 0.000 2.531 1571 A HA 0.408 4.731 4.320 0.005 0.000 0.236 1571 A C 0.525 178.141 177.584 0.053 0.000 1.062 1571 A CA -0.046 52.032 52.037 0.069 0.000 0.760 1571 A CB 0.139 19.190 19.000 0.085 0.000 0.995 1571 A HN 0.837 nan 8.150 nan 0.000 0.501 1572 A N 1.907 124.759 122.820 0.053 0.000 2.492 1572 A HA 0.586 4.908 4.320 0.005 0.000 0.254 1572 A C 1.172 178.782 177.584 0.043 0.000 1.091 1572 A CA 0.801 52.865 52.037 0.045 0.000 0.768 1572 A CB -0.856 18.171 19.000 0.045 0.000 1.028 1572 A HN 2.903 nan 8.150 nan 0.000 0.498 1573 G N 1.290 110.116 108.800 0.043 0.000 2.712 1573 G HA2 0.172 4.134 3.960 0.005 0.000 0.683 1573 G HA3 0.172 4.134 3.960 0.005 0.000 0.683 1573 G C -0.362 174.570 174.900 0.053 0.000 1.320 1573 G CA -0.343 44.785 45.100 0.047 0.000 0.847 1573 G HN 1.322 nan 8.290 nan 0.000 0.553 1574 T N 0.388 114.983 114.554 0.068 0.000 2.823 1574 T HA 0.568 4.921 4.350 0.005 0.000 0.279 1574 T C -0.111 174.618 174.700 0.049 0.000 0.998 1574 T CA -0.339 61.814 62.100 0.087 0.000 0.994 1574 T CB 1.707 70.674 68.868 0.165 0.000 0.960 1574 T HN 1.106 nan 8.240 nan 0.000 0.448 1575 L N 4.719 125.952 121.223 0.015 0.000 2.265 1575 L HA 0.621 4.963 4.340 0.005 0.000 0.288 1575 L C -0.919 175.906 176.870 -0.076 0.000 1.058 1575 L CA -0.185 54.633 54.840 -0.038 0.000 0.809 1575 L CB 0.555 42.575 42.059 -0.065 0.000 1.179 1575 L HN 0.417 nan 8.230 nan 0.000 0.429 1576 V N 5.905 125.745 119.914 -0.124 0.000 2.459 1576 V HA 0.647 4.770 4.120 0.005 0.000 0.295 1576 V C -0.430 175.547 176.094 -0.195 0.000 1.029 1576 V CA -0.633 61.498 62.300 -0.281 0.000 0.874 1576 V CB 1.773 33.386 31.823 -0.350 0.000 0.985 1576 V HN 0.551 nan 8.190 nan 0.000 0.438 1577 V N 4.770 124.564 119.914 -0.199 0.000 2.686 1577 V HA 0.465 4.588 4.120 0.005 0.000 0.306 1577 V C -0.447 175.558 176.094 -0.148 0.000 1.065 1577 V CA -0.702 61.531 62.300 -0.111 0.000 0.894 1577 V CB 2.269 34.094 31.823 0.004 0.000 1.004 1577 V HN 0.569 nan 8.190 nan 0.000 0.424 1578 V N 5.215 125.020 119.914 -0.183 0.000 2.350 1578 V HA 0.439 4.561 4.120 0.005 0.000 0.276 1578 V C -0.140 175.853 176.094 -0.167 0.000 1.028 1578 V CA -0.392 61.730 62.300 -0.297 0.000 0.860 1578 V CB 1.683 33.150 31.823 -0.593 0.000 0.990 1578 V HN 0.644 nan 8.190 nan 0.000 0.453 1579 V N 6.396 126.242 119.914 -0.114 0.000 2.435 1579 V HA 0.385 4.508 4.120 0.005 0.000 0.290 1579 V C 0.255 176.350 176.094 0.002 0.000 1.030 1579 V CA -0.687 61.600 62.300 -0.020 0.000 0.881 1579 V CB 1.873 33.672 31.823 -0.040 0.000 0.983 1579 V HN 0.655 nan 8.190 nan 0.000 0.445 1580 L N 5.805 127.054 121.223 0.044 0.000 2.391 1580 L HA 0.474 4.817 4.340 0.005 0.000 0.249 1580 L C -0.145 176.772 176.870 0.079 0.000 1.308 1580 L CA 0.698 55.578 54.840 0.067 0.000 1.209 1580 L CB -0.568 41.530 42.059 0.066 0.000 1.401 1580 L HN 0.673 nan 8.230 nan 0.000 0.416 1581 M N 2.510 122.156 119.600 0.077 0.000 2.373 1581 M HA 0.426 4.909 4.480 0.005 0.000 0.290 1581 M C -2.774 173.564 176.300 0.064 0.000 1.143 1581 M CA -1.341 54.003 55.300 0.073 0.000 0.949 1581 M CB 3.153 35.810 32.600 0.095 0.000 1.756 1581 M HN -0.088 nan 8.290 nan 0.000 0.494 1582 P HA 0.133 nan 4.420 nan 0.000 0.266 1582 P C -2.419 174.898 177.300 0.028 0.000 1.195 1582 P CA -0.621 62.518 63.100 0.065 0.000 0.768 1582 P CB 0.066 31.802 31.700 0.060 0.000 0.838 1583 P HA -0.189 nan 4.420 nan 0.000 0.216 1583 P C 1.110 178.378 177.300 -0.053 0.000 1.150 1583 P CA 1.564 64.643 63.100 -0.035 0.000 0.837 1583 P CB 0.026 31.710 31.700 -0.027 0.000 0.786 1584 E N -0.293 119.895 120.200 -0.019 0.000 2.023 1584 E HA -0.233 4.120 4.350 0.005 0.000 0.196 1584 E C 2.201 178.794 176.600 -0.012 0.000 1.003 1584 E CA 1.262 57.650 56.400 -0.019 0.000 0.809 1584 E CB -1.018 28.685 29.700 0.004 0.000 0.755 1584 E HN 0.323 nan 8.360 nan 0.000 0.449 1585 Q N -0.088 119.718 119.800 0.010 0.000 2.135 1585 Q HA -0.183 4.159 4.340 0.005 0.000 0.204 1585 Q C 2.040 178.063 176.000 0.039 0.000 0.981 1585 Q CA 1.049 56.870 55.803 0.030 0.000 0.856 1585 Q CB -0.073 28.690 28.738 0.042 0.000 0.902 1585 Q HN 0.248 nan 8.270 nan 0.000 0.425 1586 L N 0.771 121.993 121.223 -0.002 0.000 2.005 1586 L HA -0.120 4.223 4.340 0.005 0.000 0.207 1586 L C 2.148 178.956 176.870 -0.103 0.000 1.072 1586 L CA 1.689 56.500 54.840 -0.047 0.000 0.744 1586 L CB -0.510 41.453 42.059 -0.159 0.000 0.895 1586 L HN 0.108 nan 8.230 nan 0.000 0.433 1587 R N -0.258 120.148 120.500 -0.157 0.000 2.134 1587 R HA -0.219 4.123 4.340 0.005 0.000 0.248 1587 R C 1.840 178.079 176.300 -0.101 0.000 1.143 1587 R CA 1.738 57.718 56.100 -0.200 0.000 0.957 1587 R CB -0.736 29.455 30.300 -0.181 0.000 0.867 1587 R HN 0.456 nan 8.270 nan 0.000 0.441 1588 N N 0.028 118.715 118.700 -0.022 0.000 2.512 1588 N HA -0.069 4.674 4.740 0.005 0.000 0.183 1588 N C 0.737 176.311 175.510 0.107 0.000 1.073 1588 N CA 1.218 54.291 53.050 0.039 0.000 0.911 1588 N CB 0.280 38.792 38.487 0.042 0.000 0.964 1588 N HN 0.237 nan 8.380 nan 0.000 0.447 1589 S N -1.502 114.281 115.700 0.138 0.000 2.809 1589 S HA 0.155 4.627 4.470 0.005 0.000 0.248 1589 S C 1.282 176.050 174.600 0.280 0.000 1.071 1589 S CA -0.258 58.102 58.200 0.267 0.000 1.059 1589 S CB -0.054 63.362 63.200 0.360 0.000 0.923 1589 S HN 0.148 nan 8.310 nan 0.000 0.516 1590 S N 0.952 116.712 115.700 0.101 0.000 2.402 1590 S HA -0.018 4.454 4.470 0.005 0.000 0.229 1590 S C 1.224 175.902 174.600 0.129 0.000 1.021 1590 S CA 0.513 58.735 58.200 0.036 0.000 0.974 1590 S CB -0.891 62.119 63.200 -0.316 0.000 0.800 1590 S HN 0.474 nan 8.310 nan 0.000 0.484 1591 F N 1.482 121.645 119.950 0.355 0.000 2.234 1591 F HA 0.140 4.670 4.527 0.005 0.000 0.296 1591 F C 2.612 178.608 175.800 0.328 0.000 1.089 1591 F CA 1.066 59.314 58.000 0.414 0.000 1.343 1591 F CB -0.909 38.334 39.000 0.405 0.000 1.040 1591 F HN 0.372 nan 8.300 nan 0.000 0.498 1592 H N -0.955 118.322 119.070 0.346 0.000 2.353 1592 H HA -0.250 4.309 4.556 0.005 0.000 0.300 1592 H C 2.344 177.787 175.328 0.192 0.000 1.090 1592 H CA 1.570 57.751 56.048 0.221 0.000 1.327 1592 H CB -0.280 29.660 29.762 0.296 0.000 1.383 1592 H HN 0.267 nan 8.280 nan 0.000 0.508 1593 F N 1.422 121.338 119.950 -0.057 0.000 2.069 1593 F HA -0.212 4.318 4.527 0.004 0.000 0.298 1593 F C 2.244 177.879 175.800 -0.274 0.000 1.113 1593 F CA 1.385 59.077 58.000 -0.515 0.000 1.214 1593 F CB -0.569 38.071 39.000 -0.600 0.000 0.978 1593 F HN 0.080 nan 8.300 nan 0.000 0.474 1594 L N -0.101 121.104 121.223 -0.029 0.000 2.083 1594 L HA -0.211 4.131 4.340 0.005 0.000 0.209 1594 L C 2.707 179.511 176.870 -0.110 0.000 1.083 1594 L CA 1.664 56.460 54.840 -0.074 0.000 0.752 1594 L CB -0.704 41.502 42.059 0.246 0.000 0.899 1594 L HN 0.133 nan 8.230 nan 0.000 0.433 1595 R N -0.073 120.270 120.500 -0.260 0.000 2.092 1595 R HA -0.134 4.209 4.340 0.005 0.000 0.231 1595 R C 2.235 178.360 176.300 -0.291 0.000 1.119 1595 R CA 1.020 56.759 56.100 -0.601 0.000 0.970 1595 R CB 0.091 29.723 30.300 -1.115 0.000 0.864 1595 R HN 0.296 nan 8.270 nan 0.000 0.440 1596 E N 0.708 120.773 120.200 -0.225 0.000 2.047 1596 E HA -0.185 4.168 4.350 0.005 0.000 0.191 1596 E C 2.106 178.583 176.600 -0.205 0.000 0.987 1596 E CA 0.953 57.252 56.400 -0.168 0.000 0.799 1596 E CB -0.151 29.458 29.700 -0.152 0.000 0.752 1596 E HN 0.394 nan 8.360 nan 0.000 0.449 1597 L N 0.981 121.989 121.223 -0.358 0.000 2.046 1597 L HA -0.174 4.169 4.340 0.005 0.000 0.208 1597 L C 2.508 179.290 176.870 -0.147 0.000 1.077 1597 L CA 1.003 55.654 54.840 -0.315 0.000 0.747 1597 L CB -0.317 41.415 42.059 -0.546 0.000 0.896 1597 L HN 0.057 nan 8.230 nan 0.000 0.432 1598 S N -0.639 114.991 115.700 -0.117 0.000 2.383 1598 S HA -0.236 4.237 4.470 0.005 0.000 0.229 1598 S C 1.974 176.557 174.600 -0.029 0.000 1.030 1598 S CA 1.272 59.461 58.200 -0.018 0.000 1.002 1598 S CB -0.314 62.930 63.200 0.073 0.000 0.829 1598 S HN 0.349 nan 8.310 nan 0.000 0.467 1599 R N 1.011 121.467 120.500 -0.073 0.000 2.080 1599 R HA -0.116 4.227 4.340 0.005 0.000 0.236 1599 R C 2.472 178.787 176.300 0.025 0.000 1.137 1599 R CA 1.866 57.916 56.100 -0.083 0.000 0.943 1599 R CB -0.545 29.704 30.300 -0.085 0.000 0.846 1599 R HN 0.433 nan 8.270 nan 0.000 0.431 1600 V N -0.620 119.343 119.914 0.082 0.000 2.515 1600 V HA -0.097 4.026 4.120 0.005 0.000 0.250 1600 V C 1.846 178.157 176.094 0.363 0.000 1.058 1600 V CA 1.555 63.999 62.300 0.240 0.000 1.064 1600 V CB -0.352 31.596 31.823 0.208 0.000 0.675 1600 V HN 0.286 nan 8.190 nan 0.000 0.461 1601 L N -0.380 120.964 121.223 0.201 0.000 2.492 1601 L HA 0.241 4.584 4.340 0.005 0.000 0.223 1601 L C 1.185 178.095 176.870 0.066 0.000 1.132 1601 L CA 0.803 55.727 54.840 0.140 0.000 0.850 1601 L CB -0.846 41.263 42.059 0.083 0.000 0.966 1601 L HN 0.526 nan 8.230 nan 0.000 0.454 1602 H N -0.339 118.576 119.070 -0.258 0.000 2.770 1602 H HA -0.181 4.378 4.556 0.005 0.000 0.309 1602 H C 0.366 175.583 175.328 -0.185 0.000 1.206 1602 H CA 0.549 56.348 56.048 -0.415 0.000 1.147 1602 H CB -1.172 27.927 29.762 -1.106 0.000 1.422 1602 H HN 0.401 nan 8.280 nan 0.000 0.420 1603 T N -0.682 113.912 114.554 0.067 0.000 2.653 1603 T HA 0.325 4.678 4.350 0.005 0.000 0.306 1603 T C -1.220 173.567 174.700 0.146 0.000 1.426 1603 T CA -0.771 61.402 62.100 0.123 0.000 1.008 1603 T CB 1.429 70.354 68.868 0.096 0.000 1.692 1603 T HN 0.327 nan 8.240 nan 0.000 0.483 1604 N N 0.487 119.268 118.700 0.135 0.000 2.424 1604 N HA 0.605 5.348 4.740 0.005 0.000 0.271 1604 N C -1.199 174.357 175.510 0.077 0.000 0.985 1604 N CA -0.488 52.645 53.050 0.138 0.000 0.921 1604 N CB 1.846 40.414 38.487 0.135 0.000 1.149 1604 N HN 0.321 nan 8.380 nan 0.000 0.492 1605 V N 2.468 122.418 119.914 0.059 0.000 2.435 1605 V HA 0.601 4.724 4.120 0.005 0.000 0.290 1605 V C 0.141 176.230 176.094 -0.008 0.000 1.030 1605 V CA -0.744 61.547 62.300 -0.015 0.000 0.881 1605 V CB 1.256 33.014 31.823 -0.108 0.000 0.983 1605 V HN 0.463 nan 8.190 nan 0.000 0.445 1606 V N 1.112 121.006 119.914 -0.034 0.000 3.074 1606 V HA 0.685 4.808 4.120 0.005 0.000 0.314 1606 V C -0.769 175.279 176.094 -0.076 0.000 1.117 1606 V CA -1.074 61.224 62.300 -0.003 0.000 1.014 1606 V CB 1.984 33.848 31.823 0.069 0.000 1.057 1606 V HN 0.504 nan 8.190 nan 0.000 0.438 1607 F N 1.601 121.585 119.950 0.056 0.000 2.443 1607 F HA 0.450 4.980 4.527 0.005 0.000 0.353 1607 F C 0.936 176.768 175.800 0.053 0.000 1.101 1607 F CA 0.069 58.100 58.000 0.052 0.000 1.226 1607 F CB 0.845 39.844 39.000 -0.001 0.000 1.140 1607 F HN 0.597 nan 8.300 nan 0.000 0.557 1608 K N 3.813 124.370 120.400 0.260 0.000 2.355 1608 K HA 0.213 4.535 4.320 0.005 0.000 0.270 1608 K C -0.189 176.507 176.600 0.161 0.000 1.003 1608 K CA -0.438 55.961 56.287 0.186 0.000 0.957 1608 K CB 0.548 33.168 32.500 0.200 0.000 0.939 1608 K HN 0.576 nan 8.250 nan 0.000 0.482 1609 R N 2.535 123.088 120.500 0.088 0.000 2.589 1609 R HA 0.144 4.487 4.340 0.005 0.000 0.293 1609 R C -0.382 175.924 176.300 0.010 0.000 0.963 1609 R CA -0.823 55.301 56.100 0.039 0.000 0.905 1609 R CB 1.315 31.632 30.300 0.029 0.000 1.144 1609 R HN 0.851 nan 8.270 nan 0.000 0.459 1610 D N 1.140 121.534 120.400 -0.010 0.000 2.376 1610 D HA 0.118 4.761 4.640 0.005 0.000 0.268 1610 D C 1.066 177.306 176.300 -0.100 0.000 1.252 1610 D CA -0.341 53.639 54.000 -0.033 0.000 1.041 1610 D CB 0.167 40.971 40.800 0.007 0.000 1.109 1610 D HN 0.377 nan 8.370 nan 0.000 0.552 1611 A N -1.151 121.532 122.820 -0.229 0.000 1.978 1611 A HA -0.185 4.138 4.320 0.005 0.000 0.220 1611 A C 1.466 178.817 177.584 -0.389 0.000 1.170 1611 A CA 1.500 53.316 52.037 -0.369 0.000 0.636 1611 A CB -1.141 17.529 19.000 -0.550 0.000 0.810 1611 A HN 0.691 nan 8.150 nan 0.000 0.448 1612 H N -1.762 117.306 119.070 -0.002 0.000 2.505 1612 H HA 0.417 4.976 4.556 0.005 0.000 0.289 1612 H C 1.342 176.662 175.328 -0.013 0.000 1.052 1612 H CA 0.225 56.269 56.048 -0.007 0.000 1.156 1612 H CB 0.124 29.881 29.762 -0.010 0.000 1.507 1612 H HN 0.540 nan 8.280 nan 0.000 0.548 1613 G N 0.032 108.852 108.800 0.033 0.000 2.153 1613 G HA2 -0.353 3.609 3.960 0.005 0.000 0.252 1613 G HA3 -0.353 3.609 3.960 0.005 0.000 0.252 1613 G C 0.285 175.189 174.900 0.007 0.000 0.994 1613 G CA 0.379 45.491 45.100 0.020 0.000 0.698 1613 G HN 0.796 nan 8.290 nan 0.000 0.521 1614 Q N -0.180 119.619 119.800 -0.001 0.000 2.259 1614 Q HA 0.719 5.062 4.340 0.005 0.000 0.249 1614 Q C 0.436 176.371 176.000 -0.108 0.000 0.914 1614 Q CA 0.003 55.772 55.803 -0.057 0.000 0.904 1614 Q CB 0.353 29.059 28.738 -0.053 0.000 1.213 1614 Q HN 0.748 nan 8.270 nan 0.000 0.428 1615 Q N 0.814 120.499 119.800 -0.192 0.000 2.300 1615 Q HA 0.228 4.570 4.340 0.005 0.000 0.280 1615 Q C -0.242 175.578 176.000 -0.301 0.000 1.033 1615 Q CA 0.139 55.784 55.803 -0.264 0.000 0.903 1615 Q CB 0.452 28.829 28.738 -0.600 0.000 1.195 1615 Q HN 0.726 nan 8.270 nan 0.000 0.386 1616 M N 4.413 123.943 119.600 -0.118 0.000 3.011 1616 M HA 0.241 4.723 4.480 0.005 0.000 0.292 1616 M C -0.812 175.424 176.300 -0.108 0.000 1.440 1616 M CA 0.347 55.552 55.300 -0.160 0.000 1.552 1616 M CB -0.214 32.479 32.600 0.156 0.000 1.187 1616 M HN 0.390 nan 8.290 nan 0.000 0.520 1617 I N 2.288 122.549 120.570 -0.515 0.000 2.418 1617 I HA 0.524 4.697 4.170 0.005 0.000 0.287 1617 I C -0.914 174.885 176.117 -0.530 0.000 1.008 1617 I CA -0.489 60.618 61.300 -0.322 0.000 1.104 1617 I CB 1.401 39.182 38.000 -0.365 0.000 1.264 1617 I HN 0.329 nan 8.210 nan 0.000 0.438 1618 F N 5.868 125.845 119.950 0.046 0.000 2.620 1618 F HA 0.604 5.134 4.527 0.005 0.000 0.320 1618 F C -2.418 173.365 175.800 -0.028 0.000 1.069 1618 F CA -2.461 55.550 58.000 0.019 0.000 0.953 1618 F CB 1.490 40.534 39.000 0.073 0.000 1.322 1618 F HN 0.176 nan 8.300 nan 0.000 0.479 1619 P HA 0.102 nan 4.420 nan 0.000 0.275 1619 P C -1.618 175.557 177.300 -0.208 0.000 1.228 1619 P CA -0.036 62.980 63.100 -0.139 0.000 0.786 1619 P CB 0.447 31.928 31.700 -0.365 0.000 0.927 1620 Y N 2.878 122.961 120.300 -0.362 0.000 2.350 1620 Y HA 0.545 5.097 4.550 0.004 0.000 0.338 1620 Y C -1.544 174.189 175.900 -0.277 0.000 0.961 1620 Y CA -0.787 57.148 58.100 -0.274 0.000 1.100 1620 Y CB 1.112 39.527 38.460 -0.076 0.000 1.179 1620 Y HN 0.268 nan 8.280 nan 0.000 0.454 1621 Y N 4.524 124.501 120.300 -0.539 0.000 2.333 1621 Y HA 0.726 5.279 4.550 0.005 0.000 0.324 1621 Y C 0.300 175.836 175.900 -0.607 0.000 1.033 1621 Y CA -1.067 56.751 58.100 -0.470 0.000 1.224 1621 Y CB 1.562 39.908 38.460 -0.189 0.000 1.120 1621 Y HN 0.946 nan 8.280 nan 0.000 0.457 1671 D N 0.390 120.834 120.400 0.074 0.000 2.379 1671 D HA 0.195 4.838 4.640 0.005 0.000 0.218 1671 D C 0.473 176.833 176.300 0.100 0.000 1.006 1671 D CA 1.094 55.140 54.000 0.077 0.000 0.893 1671 D CB 1.102 41.947 40.800 0.076 0.000 1.019 1671 D HN 0.349 nan 8.370 nan 0.000 0.503 1672 V N -1.563 118.448 119.914 0.163 0.000 3.160 1672 V HA 0.656 4.778 4.120 0.005 0.000 0.310 1672 V C -0.813 175.446 176.094 0.274 0.000 1.181 1672 V CA -1.229 61.187 62.300 0.194 0.000 1.047 1672 V CB 2.516 34.451 31.823 0.186 0.000 1.068 1672 V HN -0.219 nan 8.190 nan 0.000 0.441 1673 R N -0.086 120.571 120.500 0.261 0.000 2.803 1673 R HA 0.921 5.263 4.340 0.005 0.000 0.276 1673 R C 0.188 176.683 176.300 0.325 0.000 0.978 1673 R CA -0.031 56.277 56.100 0.346 0.000 0.939 1673 R CB 2.141 32.629 30.300 0.314 0.000 1.179 1673 R HN 1.325 nan 8.270 nan 0.000 0.472 1674 G N 0.013 109.021 108.800 0.347 0.000 2.623 1674 G HA2 0.165 4.127 3.960 0.005 0.000 0.085 1674 G HA3 0.165 4.127 3.960 0.005 0.000 0.085 1674 G C -1.358 173.633 174.900 0.152 0.000 1.116 1674 G CA -0.454 44.768 45.100 0.203 0.000 1.200 1674 G HN 0.450 nan 8.290 nan 0.000 0.556 1675 S N -0.444 115.302 115.700 0.077 0.000 2.542 1675 S HA 0.706 5.179 4.470 0.005 0.000 0.293 1675 S C -0.952 173.661 174.600 0.022 0.000 1.089 1675 S CA -0.371 57.858 58.200 0.047 0.000 0.961 1675 S CB 1.966 65.151 63.200 -0.025 0.000 1.062 1675 S HN 0.850 nan 8.310 nan 0.000 0.483 1676 I N 3.271 123.904 120.570 0.105 0.000 2.404 1676 I HA 0.729 4.902 4.170 0.005 0.000 0.293 1676 I C -0.938 175.265 176.117 0.143 0.000 0.992 1676 I CA -0.753 60.584 61.300 0.063 0.000 1.149 1676 I CB 0.871 38.942 38.000 0.119 0.000 1.315 1676 I HN 0.540 nan 8.210 nan 0.000 0.446 1677 V N 4.212 124.116 119.914 -0.016 0.000 2.914 1677 V HA 0.591 4.713 4.120 0.005 0.000 0.314 1677 V C -1.680 174.377 176.094 -0.061 0.000 1.084 1677 V CA -0.615 61.766 62.300 0.134 0.000 0.963 1677 V CB 1.701 33.630 31.823 0.178 0.000 1.025 1677 V HN 0.678 nan 8.190 nan 0.000 0.432 1678 Y N 3.632 124.061 120.300 0.214 0.000 2.328 1678 Y HA 0.788 5.341 4.550 0.004 0.000 0.333 1678 Y C -0.137 175.833 175.900 0.118 0.000 0.958 1678 Y CA -0.623 57.571 58.100 0.158 0.000 1.167 1678 Y CB 1.883 40.457 38.460 0.189 0.000 1.151 1678 Y HN 0.576 nan 8.280 nan 0.000 0.470 1679 L N 3.603 124.896 121.223 0.117 0.000 2.341 1679 L HA 0.624 4.966 4.340 0.005 0.000 0.267 1679 L C -0.496 176.394 176.870 0.032 0.000 1.009 1679 L CA -1.046 53.795 54.840 0.003 0.000 0.819 1679 L CB 2.077 44.070 42.059 -0.111 0.000 1.323 1679 L HN 0.499 nan 8.230 nan 0.000 0.425 1680 E N 1.798 122.009 120.200 0.018 0.000 2.227 1680 E HA 0.503 4.855 4.350 0.005 0.000 0.268 1680 E C -1.317 175.288 176.600 0.009 0.000 0.907 1680 E CA -0.890 55.527 56.400 0.027 0.000 0.786 1680 E CB 3.237 32.964 29.700 0.046 0.000 1.191 1680 E HN 0.227 nan 8.360 nan 0.000 0.411 1681 I N 1.993 122.576 120.570 0.022 0.000 2.330 1681 I HA 0.088 4.261 4.170 0.005 0.000 0.289 1681 I C -0.284 175.856 176.117 0.039 0.000 1.001 1681 I CA -0.340 60.979 61.300 0.032 0.000 1.193 1681 I CB 0.951 38.981 38.000 0.051 0.000 1.345 1681 I HN 0.251 nan 8.210 nan 0.000 0.461 1682 D N 5.636 126.055 120.400 0.033 0.000 2.392 1682 D HA 0.232 4.875 4.640 0.005 0.000 0.228 1682 D C 0.176 176.481 176.300 0.008 0.000 1.074 1682 D CA -0.146 53.865 54.000 0.019 0.000 0.838 1682 D CB 0.754 41.561 40.800 0.011 0.000 1.067 1682 D HN 0.303 nan 8.370 nan 0.000 0.511 1683 N N 2.695 121.395 118.700 0.000 0.000 2.313 1683 N HA -0.013 4.729 4.740 0.005 0.000 0.207 1683 N C 1.618 177.078 175.510 -0.082 0.000 1.141 1683 N CA -0.007 53.029 53.050 -0.024 0.000 0.830 1683 N CB 0.256 38.745 38.487 0.004 0.000 1.008 1683 N HN 0.575 nan 8.380 nan 0.000 0.481 1684 R N 0.131 120.577 120.500 -0.091 0.000 2.105 1684 R HA -0.143 4.200 4.340 0.005 0.000 0.239 1684 R C 1.787 177.955 176.300 -0.222 0.000 1.135 1684 R CA 1.315 57.341 56.100 -0.123 0.000 0.967 1684 R CB -0.096 30.147 30.300 -0.094 0.000 0.861 1684 R HN -0.001 nan 8.270 nan 0.000 0.442 1685 Q N 0.696 120.294 119.800 -0.338 0.000 2.259 1685 Q HA 0.021 4.364 4.340 0.005 0.000 0.201 1685 Q C 2.080 177.684 176.000 -0.660 0.000 0.938 1685 Q CA 1.222 56.633 55.803 -0.653 0.000 0.872 1685 Q CB -0.532 27.577 28.738 -1.048 0.000 0.971 1685 Q HN 0.404 nan 8.270 nan 0.000 0.494 1686 c N -0.076 118.288 118.600 -0.394 0.000 2.385 1686 c HA -0.162 4.411 4.570 0.005 0.000 0.275 1686 c C 2.473 176.469 174.090 -0.156 0.000 1.207 1686 c CA 1.811 58.040 56.329 -0.166 0.000 1.760 1686 c CB -1.185 41.292 42.510 -0.054 0.000 2.051 1686 c HN 0.548 nan 8.230 nan 0.000 0.467 1687 V N -0.523 119.299 119.914 -0.154 0.000 2.970 1687 V HA -0.144 3.979 4.120 0.005 0.000 0.260 1687 V C 2.112 178.133 176.094 -0.123 0.000 1.100 1687 V CA 2.069 64.299 62.300 -0.116 0.000 1.122 1687 V CB -1.152 30.622 31.823 -0.083 0.000 0.721 1687 V HN 0.705 nan 8.190 nan 0.000 0.483 1688 Q N 0.913 120.605 119.800 -0.180 0.000 2.297 1688 Q HA 0.148 4.490 4.340 0.005 0.000 0.204 1688 Q C 2.301 178.233 176.000 -0.113 0.000 0.962 1688 Q CA 1.462 57.167 55.803 -0.163 0.000 0.879 1688 Q CB -0.171 28.427 28.738 -0.234 0.000 0.947 1688 Q HN 0.774 nan 8.270 nan 0.000 0.462 1689 A N 0.615 123.379 122.820 -0.093 0.000 1.997 1689 A HA 0.117 4.439 4.320 0.005 0.000 0.212 1689 A C 1.049 178.634 177.584 0.003 0.000 1.178 1689 A CA 0.821 52.874 52.037 0.026 0.000 0.698 1689 A CB 0.451 19.580 19.000 0.216 0.000 0.842 1689 A HN 0.310 nan 8.150 nan 0.000 0.458 1690 S N -3.211 112.463 115.700 -0.043 0.000 2.655 1690 S HA 0.353 4.826 4.470 0.005 0.000 0.266 1690 S C 0.129 174.661 174.600 -0.113 0.000 1.149 1690 S CA 0.304 58.462 58.200 -0.070 0.000 0.818 1690 S CB 0.637 63.791 63.200 -0.078 0.000 1.130 1690 S HN 0.081 nan 8.310 nan 0.000 0.476 1691 S N 0.574 116.195 115.700 -0.133 0.000 2.603 1691 S HA 0.101 4.574 4.470 0.005 0.000 0.220 1691 S C 0.415 174.813 174.600 -0.336 0.000 0.967 1691 S CA 0.111 58.222 58.200 -0.147 0.000 0.920 1691 S CB -0.307 62.849 63.200 -0.072 0.000 0.773 1691 S HN 0.570 nan 8.310 nan 0.000 0.529 1692 Q N 1.204 120.677 119.800 -0.545 0.000 3.122 1692 Q HA 0.231 4.574 4.340 0.005 0.000 0.360 1692 Q C -0.793 174.619 176.000 -0.979 0.000 1.300 1692 Q CA 0.024 55.061 55.803 -1.278 0.000 0.982 1692 Q CB -0.353 27.970 28.738 -0.691 0.000 1.534 1692 Q HN 0.369 nan 8.270 nan 0.000 0.474 1693 c N 0.622 118.866 118.600 -0.593 0.000 2.482 1693 c HA 0.516 5.089 4.570 0.005 0.000 0.317 1693 c C -0.232 173.911 174.090 0.088 0.000 1.197 1693 c CA -1.017 55.212 56.329 -0.166 0.000 1.432 1693 c CB 0.529 42.994 42.510 -0.076 0.000 2.062 1693 c HN 0.447 nan 8.230 nan 0.000 0.471 1694 F N 1.961 122.076 119.950 0.275 0.000 2.420 1694 F HA 0.259 4.788 4.527 0.004 0.000 0.352 1694 F C 1.498 177.365 175.800 0.112 0.000 1.108 1694 F CA 0.095 58.228 58.000 0.221 0.000 1.162 1694 F CB 0.916 39.993 39.000 0.128 0.000 1.118 1694 F HN 0.641 nan 8.300 nan 0.000 0.510 1695 Q N 0.818 120.788 119.800 0.283 0.000 2.451 1695 Q HA 0.047 4.389 4.340 0.005 0.000 0.206 1695 Q C 0.303 176.381 176.000 0.129 0.000 0.947 1695 Q CA 0.290 56.191 55.803 0.164 0.000 0.937 1695 Q CB 0.427 29.238 28.738 0.122 0.000 1.025 1695 Q HN 0.487 nan 8.270 nan 0.000 0.511 1696 S N -1.304 114.479 115.700 0.139 0.000 2.538 1696 S HA 0.564 5.037 4.470 0.005 0.000 0.288 1696 S C 0.268 174.876 174.600 0.014 0.000 1.108 1696 S CA -0.396 57.845 58.200 0.068 0.000 0.971 1696 S CB 1.589 64.821 63.200 0.054 0.000 1.041 1696 S HN 0.174 nan 8.310 nan 0.000 0.483 1697 A N 3.604 126.424 122.820 0.001 0.000 2.067 1697 A HA 0.052 4.375 4.320 0.005 0.000 0.219 1697 A C 1.916 179.441 177.584 -0.098 0.000 1.158 1697 A CA 2.049 54.059 52.037 -0.046 0.000 0.661 1697 A CB -1.186 17.808 19.000 -0.009 0.000 0.801 1697 A HN 0.841 nan 8.150 nan 0.000 0.452 1698 T N 0.303 114.829 114.554 -0.047 0.000 2.746 1698 T HA -0.118 4.235 4.350 0.005 0.000 0.267 1698 T C 1.399 175.985 174.700 -0.190 0.000 1.039 1698 T CA 1.611 63.703 62.100 -0.013 0.000 1.142 1698 T CB -0.343 68.574 68.868 0.081 0.000 0.866 1698 T HN 0.458 nan 8.240 nan 0.000 0.444 1699 D N 0.604 120.857 120.400 -0.245 0.000 2.183 1699 D HA -0.010 4.633 4.640 0.005 0.000 0.203 1699 D C 2.200 177.927 176.300 -0.955 0.000 0.969 1699 D CA 0.369 54.082 54.000 -0.478 0.000 0.842 1699 D CB -0.379 40.262 40.800 -0.265 0.000 0.957 1699 D HN 0.195 nan 8.370 nan 0.000 0.484 1700 V N 1.326 120.761 119.914 -0.799 0.000 2.261 1700 V HA -0.238 3.885 4.120 0.005 0.000 0.246 1700 V C 2.542 178.330 176.094 -0.510 0.000 1.047 1700 V CA 1.848 63.720 62.300 -0.714 0.000 1.015 1700 V CB -0.863 30.753 31.823 -0.344 0.000 0.642 1700 V HN 0.185 nan 8.190 nan 0.000 0.446 1701 A N 0.122 122.643 122.820 -0.498 0.000 1.883 1701 A HA -0.201 4.121 4.320 0.005 0.000 0.217 1701 A C 2.451 179.406 177.584 -1.048 0.000 1.186 1701 A CA 2.438 54.120 52.037 -0.592 0.000 0.624 1701 A CB -0.988 17.752 19.000 -0.434 0.000 0.822 1701 A HN 0.610 nan 8.150 nan 0.000 0.444 1702 A N -1.296 120.676 122.820 -1.414 0.000 1.917 1702 A HA -0.139 4.184 4.320 0.005 0.000 0.219 1702 A C 2.099 179.184 177.584 -0.831 0.000 1.182 1702 A CA 1.790 53.029 52.037 -1.330 0.000 0.633 1702 A CB -0.768 17.760 19.000 -0.788 0.000 0.819 1702 A HN 0.748 nan 8.150 nan 0.000 0.448 1703 F N 0.394 119.881 119.950 -0.772 0.000 2.102 1703 F HA -0.117 4.413 4.527 0.004 0.000 0.298 1703 F C 1.938 177.516 175.800 -0.370 0.000 1.105 1703 F CA 1.728 59.416 58.000 -0.521 0.000 1.239 1703 F CB -0.198 38.570 39.000 -0.386 0.000 0.991 1703 F HN 0.148 nan 8.300 nan 0.000 0.474 1704 L N -0.079 121.048 121.223 -0.160 0.000 2.017 1704 L HA -0.161 4.182 4.340 0.005 0.000 0.208 1704 L C 2.852 179.558 176.870 -0.274 0.000 1.073 1704 L CA 1.407 56.160 54.840 -0.145 0.000 0.745 1704 L CB -1.674 40.319 42.059 -0.109 0.000 0.894 1704 L HN 0.331 nan 8.230 nan 0.000 0.432 1705 G N -0.329 108.248 108.800 -0.372 0.000 2.469 1705 G HA2 -0.302 3.661 3.960 0.005 0.000 0.219 1705 G HA3 -0.302 3.661 3.960 0.005 0.000 0.219 1705 G C 1.762 176.394 174.900 -0.446 0.000 1.150 1705 G CA 0.954 45.863 45.100 -0.318 0.000 0.763 1705 G HN 0.488 nan 8.290 nan 0.000 0.561 1706 A N 0.430 122.806 122.820 -0.740 0.000 1.902 1706 A HA 0.082 4.404 4.320 0.005 0.000 0.217 1706 A C 2.465 179.696 177.584 -0.588 0.000 1.181 1706 A CA 1.350 52.767 52.037 -1.034 0.000 0.623 1706 A CB -0.412 17.450 19.000 -1.897 0.000 0.818 1706 A HN 0.366 nan 8.150 nan 0.000 0.443 1707 L N -0.921 120.061 121.223 -0.402 0.000 2.027 1707 L HA -0.188 4.154 4.340 0.005 0.000 0.206 1707 L C 3.152 179.980 176.870 -0.070 0.000 1.074 1707 L CA 1.068 55.851 54.840 -0.095 0.000 0.745 1707 L CB -0.599 41.416 42.059 -0.073 0.000 0.898 1707 L HN 0.453 nan 8.230 nan 0.000 0.433 1708 A N 0.231 122.986 122.820 -0.108 0.000 1.917 1708 A HA -0.266 4.056 4.320 0.005 0.000 0.219 1708 A C 2.470 180.021 177.584 -0.056 0.000 1.182 1708 A CA 2.183 54.184 52.037 -0.061 0.000 0.633 1708 A CB -0.811 18.152 19.000 -0.061 0.000 0.819 1708 A HN 0.561 nan 8.150 nan 0.000 0.448 1709 S N -0.573 115.049 115.700 -0.130 0.000 2.469 1709 S HA 0.001 4.473 4.470 0.005 0.000 0.238 1709 S C 1.613 176.194 174.600 -0.031 0.000 0.998 1709 S CA 1.304 59.441 58.200 -0.105 0.000 0.957 1709 S CB -0.455 62.537 63.200 -0.347 0.000 0.764 1709 S HN 0.467 nan 8.310 nan 0.000 0.514 1710 L N 0.562 121.777 121.223 -0.014 0.000 2.529 1710 L HA 0.266 4.609 4.340 0.005 0.000 0.223 1710 L C 1.802 178.705 176.870 0.055 0.000 1.113 1710 L CA 0.453 55.325 54.840 0.053 0.000 0.861 1710 L CB -0.709 41.414 42.059 0.107 0.000 1.012 1710 L HN 0.609 nan 8.230 nan 0.000 0.461 1711 G N 0.090 108.914 108.800 0.039 0.000 2.198 1711 G HA2 -0.268 3.694 3.960 0.005 0.000 0.260 1711 G HA3 -0.268 3.694 3.960 0.005 0.000 0.260 1711 G C 0.506 175.433 174.900 0.045 0.000 1.025 1711 G CA 0.553 45.678 45.100 0.041 0.000 0.769 1711 G HN 0.360 nan 8.290 nan 0.000 0.507 1712 S N -0.782 114.946 115.700 0.048 0.000 2.651 1712 S HA 0.329 4.801 4.470 0.005 0.000 0.246 1712 S C 0.337 174.971 174.600 0.058 0.000 1.039 1712 S CA -0.260 57.975 58.200 0.057 0.000 1.013 1712 S CB 0.590 63.833 63.200 0.071 0.000 0.861 1712 S HN 0.537 nan 8.310 nan 0.000 0.485 1713 L N 3.248 124.498 121.223 0.045 0.000 2.512 1713 L HA 0.411 4.753 4.340 0.005 0.000 0.247 1713 L C -0.743 176.158 176.870 0.053 0.000 1.204 1713 L CA -0.132 54.737 54.840 0.048 0.000 1.153 1713 L CB -1.014 41.060 42.059 0.026 0.000 1.415 1713 L HN 0.042 nan 8.230 nan 0.000 0.406 1714 N N 5.543 124.278 118.700 0.059 0.000 2.868 1714 N HA 0.416 5.158 4.740 0.005 0.000 0.252 1714 N C -0.721 174.822 175.510 0.055 0.000 1.130 1714 N CA -0.153 52.929 53.050 0.054 0.000 1.026 1714 N CB 0.280 38.798 38.487 0.051 0.000 1.335 1714 N HN 0.570 nan 8.380 nan 0.000 0.516 1715 I N -2.268 118.338 120.570 0.061 0.000 2.865 1715 I HA 0.542 4.714 4.170 0.005 0.000 0.302 1715 I C -2.262 173.902 176.117 0.077 0.000 1.140 1715 I CA -2.534 58.812 61.300 0.077 0.000 1.021 1715 I CB 2.488 40.539 38.000 0.086 0.000 1.233 1715 I HN 0.031 nan 8.210 nan 0.000 0.427 1716 P HA 0.194 nan 4.420 nan 0.000 0.249 1716 P C -1.240 175.870 177.300 -0.316 0.000 1.593 1716 P CA 0.443 63.471 63.100 -0.120 0.000 0.896 1716 P CB -0.632 30.970 31.700 -0.163 0.000 1.581 1717 Y N -0.332 119.991 120.300 0.038 0.000 2.477 1717 Y HA 0.445 4.998 4.550 0.005 0.000 0.347 1717 Y C 0.556 176.497 175.900 0.069 0.000 0.981 1717 Y CA -1.397 56.753 58.100 0.084 0.000 1.033 1717 Y CB 2.018 40.602 38.460 0.206 0.000 1.245 1717 Y HN -0.329 nan 8.280 nan 0.000 0.455 1718 K N 3.689 124.200 120.400 0.185 0.000 2.267 1718 K HA 0.456 4.778 4.320 0.005 0.000 0.282 1718 K C -1.302 175.366 176.600 0.114 0.000 1.078 1718 K CA 0.113 56.469 56.287 0.114 0.000 0.903 1718 K CB -0.141 32.404 32.500 0.074 0.000 1.111 1718 K HN 0.643 nan 8.250 nan 0.000 0.475 1719 I N 3.972 124.599 120.570 0.095 0.000 2.365 1719 I HA 0.156 4.329 4.170 0.005 0.000 0.291 1719 I C 1.228 177.355 176.117 0.016 0.000 1.004 1719 I CA -0.254 61.081 61.300 0.059 0.000 1.311 1719 I CB 1.637 39.669 38.000 0.054 0.000 1.401 1719 I HN 0.730 nan 8.210 nan 0.000 0.491 1720 E N 4.920 125.107 120.200 -0.023 0.000 2.290 1720 E HA 0.251 4.604 4.350 0.005 0.000 0.197 1720 E C -0.114 176.459 176.600 -0.045 0.000 0.948 1720 E CA 0.248 56.627 56.400 -0.036 0.000 0.895 1720 E CB 0.906 30.562 29.700 -0.073 0.000 0.865 1720 E HN 0.739 nan 8.360 nan 0.000 0.486 1721 A N 0.345 123.122 122.820 -0.071 0.000 2.594 1721 A HA 0.515 4.837 4.320 0.005 0.000 0.296 1721 A C -1.091 176.460 177.584 -0.054 0.000 1.061 1721 A CA -0.452 51.553 52.037 -0.054 0.000 0.689 1721 A CB 1.378 20.331 19.000 -0.079 0.000 1.280 1721 A HN 0.014 nan 8.150 nan 0.000 0.406 1722 V N -0.559 119.349 119.914 -0.011 0.000 2.876 1722 V HA 0.952 5.074 4.120 0.005 0.000 0.312 1722 V C -0.826 175.308 176.094 0.066 0.000 1.085 1722 V CA -0.522 61.767 62.300 -0.020 0.000 0.945 1722 V CB 1.244 33.023 31.823 -0.073 0.000 1.017 1722 V HN 1.547 nan 8.190 nan 0.000 0.428 1723 Q N 1.917 121.740 119.800 0.038 0.000 2.534 1723 Q HA 0.760 5.103 4.340 0.005 0.000 0.290 1723 Q C -1.104 174.932 176.000 0.060 0.000 0.991 1723 Q CA -0.573 55.298 55.803 0.113 0.000 0.783 1723 Q CB 2.173 30.946 28.738 0.057 0.000 1.470 1723 Q HN 1.217 nan 8.270 nan 0.000 0.406 1724 S N 0.336 116.096 115.700 0.099 0.000 2.608 1724 S HA 0.697 5.170 4.470 0.005 0.000 0.291 1724 S C -0.644 173.992 174.600 0.058 0.000 1.146 1724 S CA -0.630 57.605 58.200 0.058 0.000 1.043 1724 S CB 1.673 64.910 63.200 0.061 0.000 1.037 1724 S HN 0.661 nan 8.310 nan 0.000 0.520 1725 E N 0.006 120.244 120.200 0.063 0.000 2.369 1725 E HA 0.364 4.717 4.350 0.005 0.000 0.270 1725 E C 0.489 177.129 176.600 0.067 0.000 0.909 1725 E CA -0.725 55.719 56.400 0.072 0.000 0.775 1725 E CB 1.930 31.695 29.700 0.107 0.000 1.270 1725 E HN 0.800 nan 8.360 nan 0.000 0.445 1726 T N -1.673 112.914 114.554 0.055 0.000 2.821 1726 T HA -0.035 4.318 4.350 0.005 0.000 0.267 1726 T C 0.895 175.626 174.700 0.052 0.000 1.046 1726 T CA 0.674 62.802 62.100 0.047 0.000 1.139 1726 T CB 0.050 68.939 68.868 0.035 0.000 0.871 1726 T HN 0.206 nan 8.240 nan 0.000 0.454 1727 V N 0.000 119.950 119.914 0.061 0.000 2.409 1727 V HA 0.000 4.123 4.120 0.005 0.000 0.244 1727 V CA 0.000 62.339 62.300 0.065 0.000 1.235 1727 V CB 0.000 31.842 31.823 0.032 0.000 1.184 1727 V HN 0.000 nan 8.190 nan 0.000 0.556