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 3l95_1_Y DATA FIRST_RESID 1461 DATA SEQUENCE NKVcSLQCNN HACGWDGGDc SLNFNDPWKN cTQSLQcWKY FSDGHcDSQc DATA SEQUENCE NSAGcLFDGF DcQXXXGQcN PLYDQYcKDH FSDGHcDQGc NSAEcEWDGL DATA SEQUENCE DcAEHVPERL AAGTLVVVVL MPPEQLRNSS FHFLRELSRV LHTNVVFKRD DATA SEQUENCE AHGQQMIFPY YGXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX DVRGSIVYLE IDNRQcVQAS SQcFQSATDV AAFLGALASL DATA SEQUENCE GSLNIPYKIE AVQSET 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 1461 N HA 0.000 nan 4.740 nan 0.000 0.220 1461 N C 0.000 175.523 175.510 0.021 0.000 1.280 1461 N CA 0.000 53.059 53.050 0.015 0.000 0.885 1461 N CB 0.000 38.495 38.487 0.013 0.000 1.341 1462 K N -0.765 119.648 120.400 0.023 0.000 3.495 1462 K HA -0.150 4.182 4.320 0.020 0.000 0.288 1462 K C -0.159 176.457 176.600 0.027 0.000 0.908 1462 K CA 1.343 57.646 56.287 0.027 0.000 1.231 1462 K CB -1.636 30.882 32.500 0.030 0.000 1.399 1462 K HN 0.247 nan 8.250 nan 0.000 0.465 1463 V N 2.498 122.427 119.914 0.025 0.000 2.485 1463 V HA -0.043 4.089 4.120 0.020 0.000 0.287 1463 V C 1.226 177.337 176.094 0.029 0.000 1.022 1463 V CA -0.231 62.084 62.300 0.025 0.000 1.067 1463 V CB 0.621 32.456 31.823 0.021 0.000 0.967 1463 V HN 0.442 nan 8.190 nan 0.000 0.479 1464 c N 6.702 125.323 118.600 0.034 0.000 2.648 1464 c HA 0.197 4.779 4.570 0.020 0.000 0.406 1464 c C 1.054 175.167 174.090 0.039 0.000 1.406 1464 c CA -0.311 56.045 56.329 0.044 0.000 1.610 1464 c CB -1.308 41.232 42.510 0.049 0.000 2.451 1464 c HN 0.915 nan 8.230 nan 0.000 0.608 1465 S N 6.242 121.964 115.700 0.037 0.000 2.430 1465 S HA 0.211 4.693 4.470 0.020 0.000 0.289 1465 S C 0.740 175.363 174.600 0.038 0.000 1.143 1465 S CA -0.594 57.624 58.200 0.029 0.000 1.067 1465 S CB 1.349 64.558 63.200 0.016 0.000 0.964 1465 S HN 0.817 nan 8.310 nan 0.000 0.485 1466 L N 4.919 126.164 121.223 0.037 0.000 2.141 1466 L HA -0.136 4.216 4.340 0.020 0.000 0.209 1466 L C 2.517 179.409 176.870 0.036 0.000 1.094 1466 L CA 1.705 56.572 54.840 0.045 0.000 0.763 1466 L CB -0.594 41.488 42.059 0.039 0.000 0.908 1466 L HN 0.837 nan 8.230 nan 0.000 0.437 1467 Q N -2.410 117.402 119.800 0.020 0.000 2.119 1467 Q HA -0.170 4.182 4.340 0.020 0.000 0.201 1467 Q C 1.868 177.865 176.000 -0.006 0.000 0.972 1467 Q CA 1.925 57.733 55.803 0.008 0.000 0.847 1467 Q CB -0.819 27.920 28.738 0.001 0.000 0.903 1467 Q HN 0.453 nan 8.270 nan 0.000 0.433 1468 C N 1.373 120.668 119.300 -0.008 0.000 2.754 1468 C HA 0.232 4.704 4.460 0.020 0.000 0.276 1468 C C 0.647 175.614 174.990 -0.037 0.000 1.264 1468 C CA -0.786 58.210 59.018 -0.037 0.000 1.700 1468 C CB -1.623 26.093 27.740 -0.040 0.000 1.885 1468 C HN 0.439 nan 8.230 nan 0.000 0.607 1469 N N 3.689 122.404 118.700 0.025 0.000 2.605 1469 N HA 0.166 4.918 4.740 0.020 0.000 0.258 1469 N C -0.506 175.067 175.510 0.104 0.000 1.156 1469 N CA 0.349 53.469 53.050 0.116 0.000 1.008 1469 N CB -0.563 38.028 38.487 0.173 0.000 1.354 1469 N HN 0.765 nan 8.380 nan 0.000 0.509 1470 N N -0.920 117.673 118.700 -0.178 0.000 3.046 1470 N HA 0.104 4.856 4.740 0.020 0.000 0.243 1470 N C 0.237 174.946 175.510 -1.335 0.000 1.452 1470 N CA -0.770 51.978 53.050 -0.503 0.000 0.882 1470 N CB 0.453 38.793 38.487 -0.244 0.000 1.425 1470 N HN 0.071 nan 8.380 nan 0.000 0.517 1471 H N 0.052 118.148 119.070 -1.623 0.000 2.387 1471 H HA 0.082 4.650 4.556 0.020 0.000 0.299 1471 H C 1.778 176.498 175.328 -1.013 0.000 1.099 1471 H CA 2.704 57.700 56.048 -1.752 0.000 1.315 1471 H CB -0.248 28.454 29.762 -1.767 0.000 1.380 1471 H HN 0.701 nan 8.280 nan 0.000 0.513 1472 A N -0.592 121.832 122.820 -0.660 0.000 1.933 1472 A HA -0.158 4.174 4.320 0.020 0.000 0.218 1472 A C 2.383 179.693 177.584 -0.457 0.000 1.175 1472 A CA 1.516 53.283 52.037 -0.449 0.000 0.628 1472 A CB -0.905 17.947 19.000 -0.247 0.000 0.814 1472 A HN 0.635 nan 8.150 nan 0.000 0.444 1473 C N -1.316 117.689 119.300 -0.491 0.000 2.697 1473 C HA 0.473 4.945 4.460 0.020 0.000 0.267 1473 C C 1.788 176.536 174.990 -0.403 0.000 1.278 1473 C CA -0.101 58.700 59.018 -0.362 0.000 1.708 1473 C CB -1.059 26.527 27.740 -0.257 0.000 1.860 1473 C HN 1.095 nan 8.230 nan 0.000 0.589 1474 G N 0.385 108.786 108.800 -0.665 0.000 2.246 1474 G HA2 -0.286 3.686 3.960 0.020 0.000 0.273 1474 G HA3 -0.286 3.686 3.960 0.020 0.000 0.273 1474 G C -0.092 174.613 174.900 -0.325 0.000 1.055 1474 G CA -0.019 44.744 45.100 -0.562 0.000 0.851 1474 G HN 0.789 nan 8.290 nan 0.000 0.500 1475 W N -2.010 119.217 121.300 -0.123 0.000 6.199 1475 W HA -0.066 4.607 4.660 0.021 0.000 0.416 1475 W C 0.721 177.213 176.519 -0.045 0.000 1.636 1475 W CA 0.855 58.165 57.345 -0.059 0.000 1.040 1475 W CB -2.144 27.311 29.460 -0.009 0.000 2.854 1475 W HN 1.119 nan 8.180 nan 0.000 1.467 1476 D N -0.361 120.049 120.400 0.015 0.000 2.746 1476 D HA -0.129 4.523 4.640 0.020 0.000 0.236 1476 D C 1.278 177.582 176.300 0.006 0.000 1.129 1476 D CA 2.868 56.872 54.000 0.007 0.000 0.691 1476 D CB -1.120 39.707 40.800 0.045 0.000 1.077 1476 D HN 1.538 nan 8.370 nan 0.000 0.432 1477 G N -0.842 107.939 108.800 -0.031 0.000 2.305 1477 G HA2 0.096 4.068 3.960 0.020 0.000 0.287 1477 G HA3 0.096 4.068 3.960 0.020 0.000 0.287 1477 G C 1.529 176.443 174.900 0.023 0.000 1.036 1477 G CA 0.953 46.038 45.100 -0.025 0.000 0.887 1477 G HN 1.764 nan 8.290 nan 0.000 0.505 1478 G N -1.112 107.742 108.800 0.090 0.000 2.225 1478 G HA2 -0.301 3.671 3.960 0.020 0.000 0.254 1478 G HA3 -0.301 3.671 3.960 0.020 0.000 0.254 1478 G C 0.892 175.852 174.900 0.099 0.000 0.988 1478 G CA 0.926 46.097 45.100 0.118 0.000 0.625 1478 G HN 0.659 nan 8.290 nan 0.000 0.527 1479 D N -0.209 120.238 120.400 0.078 0.000 2.263 1479 D HA 0.017 4.669 4.640 0.020 0.000 0.208 1479 D C 2.101 178.443 176.300 0.070 0.000 0.971 1479 D CA 1.370 55.407 54.000 0.061 0.000 0.867 1479 D CB -0.300 40.527 40.800 0.045 0.000 0.929 1479 D HN 0.523 nan 8.370 nan 0.000 0.492 1480 c N 0.206 118.870 118.600 0.105 0.000 2.799 1480 c HA 0.142 4.724 4.570 0.020 0.000 0.267 1480 c C 1.553 175.674 174.090 0.053 0.000 1.257 1480 c CA -0.018 56.368 56.329 0.095 0.000 1.702 1480 c CB -0.666 41.932 42.510 0.147 0.000 1.934 1480 c HN 0.245 nan 8.230 nan 0.000 0.594 1481 S N 0.206 115.941 115.700 0.058 0.000 2.525 1481 S HA 0.450 4.932 4.470 0.020 0.000 0.242 1481 S C 0.425 175.035 174.600 0.017 0.000 1.164 1481 S CA -0.230 57.957 58.200 -0.022 0.000 1.154 1481 S CB -0.768 62.403 63.200 -0.047 0.000 0.875 1481 S HN 0.498 nan 8.310 nan 0.000 0.482 1482 L N 0.497 121.732 121.223 0.018 0.000 3.865 1482 L HA -0.318 4.034 4.340 0.020 0.000 0.408 1482 L C 0.132 177.041 176.870 0.065 0.000 1.209 1482 L CA 0.443 55.298 54.840 0.024 0.000 0.940 1482 L CB -2.870 39.183 42.059 -0.009 0.000 1.971 1482 L HN 0.733 nan 8.230 nan 0.000 0.899 1483 N N -2.189 116.554 118.700 0.072 0.000 2.714 1483 N HA -0.245 4.507 4.740 0.020 0.000 0.250 1483 N C -0.179 175.385 175.510 0.090 0.000 1.117 1483 N CA 0.957 54.047 53.050 0.066 0.000 0.719 1483 N CB -0.816 37.694 38.487 0.040 0.000 1.081 1483 N HN 0.499 nan 8.380 nan 0.000 0.557 1484 F N 1.372 121.304 119.950 -0.030 0.000 2.404 1484 F HA 0.404 4.943 4.527 0.020 0.000 0.354 1484 F C 0.071 175.865 175.800 -0.011 0.000 1.122 1484 F CA -1.009 56.967 58.000 -0.040 0.000 1.080 1484 F CB 0.589 39.536 39.000 -0.088 0.000 1.131 1484 F HN -0.090 nan 8.300 nan 0.000 0.471 1485 N N 4.519 123.022 118.700 -0.328 0.000 2.497 1485 N HA 0.064 4.816 4.740 0.020 0.000 0.271 1485 N C -0.862 174.630 175.510 -0.030 0.000 1.142 1485 N CA 0.136 53.107 53.050 -0.132 0.000 0.965 1485 N CB 0.355 38.735 38.487 -0.178 0.000 1.077 1485 N HN 0.636 nan 8.380 nan 0.000 0.462 1486 D N 2.031 122.552 120.400 0.202 0.000 3.594 1486 D HA -0.151 4.501 4.640 0.020 0.000 0.197 1486 D C -1.638 174.887 176.300 0.374 0.000 1.142 1486 D CA -0.210 54.010 54.000 0.367 0.000 0.988 1486 D CB 0.344 41.306 40.800 0.270 0.000 0.822 1486 D HN 0.363 nan 8.370 nan 0.000 0.420 1487 P HA -0.137 nan 4.420 nan 0.000 0.218 1487 P C 0.744 177.873 177.300 -0.285 0.000 1.146 1487 P CA 1.155 64.120 63.100 -0.224 0.000 0.813 1487 P CB 0.046 31.149 31.700 -0.995 0.000 0.778 1488 W N 0.547 121.940 121.300 0.155 0.000 3.269 1488 W HA 0.158 4.831 4.660 0.020 0.000 0.413 1488 W C 1.449 178.089 176.519 0.202 0.000 1.057 1488 W CA -0.035 57.424 57.345 0.190 0.000 1.953 1488 W CB -0.378 29.276 29.460 0.322 0.000 1.053 1488 W HN 0.198 nan 8.180 nan 0.000 0.753 1489 K N 0.195 120.783 120.400 0.313 0.000 2.097 1489 K HA -0.167 4.165 4.320 0.020 0.000 0.206 1489 K C 0.852 177.563 176.600 0.185 0.000 1.049 1489 K CA 1.215 57.640 56.287 0.230 0.000 0.933 1489 K CB -0.277 32.316 32.500 0.156 0.000 0.717 1489 K HN -0.109 nan 8.250 nan 0.000 0.442 1490 N N 0.412 119.208 118.700 0.160 0.000 2.370 1490 N HA 0.032 4.784 4.740 0.020 0.000 0.198 1490 N C -0.802 174.791 175.510 0.138 0.000 1.156 1490 N CA -0.014 53.110 53.050 0.123 0.000 0.839 1490 N CB -0.052 38.486 38.487 0.086 0.000 0.989 1490 N HN 0.233 nan 8.380 nan 0.000 0.468 1491 c N 0.419 119.144 118.600 0.208 0.000 2.411 1491 c HA 0.439 5.020 4.570 0.020 0.000 0.330 1491 c C 0.289 174.505 174.090 0.209 0.000 1.224 1491 c CA -0.522 55.940 56.329 0.221 0.000 1.770 1491 c CB 0.297 43.014 42.510 0.345 0.000 2.297 1491 c HN 0.282 nan 8.230 nan 0.000 0.507 1492 T N 4.721 119.365 114.554 0.150 0.000 2.817 1492 T HA 0.027 4.389 4.350 0.020 0.000 0.295 1492 T C 0.989 175.773 174.700 0.141 0.000 0.958 1492 T CA 0.430 62.606 62.100 0.127 0.000 1.157 1492 T CB 1.049 69.967 68.868 0.083 0.000 0.898 1492 T HN 0.854 nan 8.240 nan 0.000 0.536 1493 Q N 3.197 123.102 119.800 0.175 0.000 2.077 1493 Q HA -0.197 4.155 4.340 0.020 0.000 0.206 1493 Q C 2.415 178.483 176.000 0.114 0.000 0.989 1493 Q CA 2.378 58.320 55.803 0.232 0.000 0.853 1493 Q CB -0.378 28.501 28.738 0.236 0.000 0.907 1493 Q HN 0.881 nan 8.270 nan 0.000 0.418 1494 S N -0.305 115.436 115.700 0.067 0.000 2.420 1494 S HA -0.194 4.288 4.470 0.020 0.000 0.237 1494 S C 1.801 176.370 174.600 -0.051 0.000 1.023 1494 S CA 1.411 59.618 58.200 0.012 0.000 0.991 1494 S CB -0.651 62.563 63.200 0.024 0.000 0.792 1494 S HN 0.465 nan 8.310 nan 0.000 0.488 1495 L N 0.447 121.638 121.223 -0.053 0.000 2.201 1495 L HA 0.004 4.356 4.340 0.020 0.000 0.212 1495 L C 1.082 177.835 176.870 -0.195 0.000 1.105 1495 L CA 0.815 55.613 54.840 -0.070 0.000 0.775 1495 L CB -0.940 41.111 42.059 -0.013 0.000 0.913 1495 L HN 0.381 nan 8.230 nan 0.000 0.440 1496 Q N -1.710 117.763 119.800 -0.545 0.000 2.468 1496 Q HA -0.276 4.076 4.340 0.020 0.000 0.289 1496 Q C 1.342 176.547 176.000 -1.325 0.000 1.299 1496 Q CA 0.439 55.375 55.803 -1.444 0.000 0.838 1496 Q CB -2.329 25.771 28.738 -1.063 0.000 1.195 1496 Q HN 0.546 nan 8.270 nan 0.000 0.456 1497 c N -0.814 117.355 118.600 -0.718 0.000 2.422 1497 c HA -0.165 4.417 4.570 0.020 0.000 0.279 1497 c C 2.307 176.152 174.090 -0.409 0.000 1.305 1497 c CA 1.087 57.278 56.329 -0.231 0.000 1.757 1497 c CB -1.298 41.299 42.510 0.144 0.000 1.962 1497 c HN 0.923 nan 8.230 nan 0.000 0.499 1498 W N 2.072 122.788 121.300 -0.973 0.000 2.331 1498 W HA -0.164 4.508 4.660 0.019 0.000 0.291 1498 W C 1.838 178.086 176.519 -0.452 0.000 1.214 1498 W CA 1.255 57.903 57.345 -1.162 0.000 1.228 1498 W CB -0.996 27.570 29.460 -1.491 0.000 1.135 1498 W HN 0.168 nan 8.180 nan 0.000 0.537 1499 K N -0.688 119.175 120.400 -0.894 0.000 2.365 1499 K HA -0.100 4.232 4.320 0.020 0.000 0.199 1499 K C 0.957 177.200 176.600 -0.594 0.000 1.045 1499 K CA 1.211 57.045 56.287 -0.755 0.000 0.962 1499 K CB -0.328 31.445 32.500 -1.210 0.000 0.759 1499 K HN 0.311 nan 8.250 nan 0.000 0.469 1500 Y N -1.402 118.855 120.300 -0.070 0.000 2.426 1500 Y HA 0.174 4.736 4.550 0.019 0.000 0.249 1500 Y C 0.394 176.368 175.900 0.124 0.000 1.103 1500 Y CA -1.537 56.575 58.100 0.019 0.000 1.256 1500 Y CB -0.095 38.357 38.460 -0.012 0.000 1.208 1500 Y HN -0.111 nan 8.280 nan 0.000 0.519 1501 F N 1.890 121.935 119.950 0.158 0.000 2.602 1501 F HA 0.191 4.729 4.527 0.019 0.000 0.385 1501 F C 1.204 177.079 175.800 0.125 0.000 1.063 1501 F CA 0.389 58.502 58.000 0.188 0.000 1.233 1501 F CB 0.418 39.619 39.000 0.335 0.000 1.067 1501 F HN 0.009 nan 8.300 nan 0.000 0.564 1502 S N 3.663 119.095 115.700 -0.447 0.000 3.628 1502 S HA -0.214 4.268 4.470 0.020 0.000 0.373 1502 S C -0.064 174.513 174.600 -0.039 0.000 0.968 1502 S CA 0.994 59.000 58.200 -0.324 0.000 1.215 1502 S CB -1.304 61.614 63.200 -0.470 0.000 0.912 1502 S HN 0.870 nan 8.310 nan 0.000 0.495 1503 D N -0.586 119.833 120.400 0.033 0.000 2.623 1503 D HA 0.396 5.048 4.640 0.020 0.000 0.252 1503 D C 1.006 177.366 176.300 0.100 0.000 1.294 1503 D CA 0.319 54.368 54.000 0.081 0.000 0.824 1503 D CB -0.293 40.574 40.800 0.113 0.000 1.070 1503 D HN 0.695 nan 8.370 nan 0.000 0.487 1504 G N 0.782 109.628 108.800 0.077 0.000 2.258 1504 G HA2 -0.323 3.649 3.960 0.020 0.000 0.274 1504 G HA3 -0.323 3.649 3.960 0.020 0.000 0.274 1504 G C -0.193 174.785 174.900 0.130 0.000 1.021 1504 G CA 0.886 46.036 45.100 0.084 0.000 0.798 1504 G HN 0.792 nan 8.290 nan 0.000 0.507 1505 H N -1.482 117.600 119.070 0.021 0.000 2.877 1505 H HA 0.502 5.069 4.556 0.020 0.000 0.347 1505 H C 0.071 175.403 175.328 0.006 0.000 1.042 1505 H CA -0.260 55.796 56.048 0.015 0.000 1.276 1505 H CB 1.223 30.998 29.762 0.020 0.000 1.681 1505 H HN 0.478 nan 8.280 nan 0.000 0.521 1506 c N 5.905 124.248 118.600 -0.429 0.000 2.520 1506 c HA 0.265 4.847 4.570 0.020 0.000 0.369 1506 c C -0.570 173.371 174.090 -0.247 0.000 1.244 1506 c CA -0.386 55.793 56.329 -0.250 0.000 1.677 1506 c CB -1.513 40.877 42.510 -0.200 0.000 2.324 1506 c HN 0.720 nan 8.230 nan 0.000 0.557 1507 D N 5.243 125.592 120.400 -0.084 0.000 2.443 1507 D HA 0.118 4.769 4.640 0.020 0.000 0.221 1507 D C 0.758 177.017 176.300 -0.068 0.000 1.097 1507 D CA 0.000 53.943 54.000 -0.095 0.000 0.865 1507 D CB 1.734 42.447 40.800 -0.144 0.000 1.034 1507 D HN 0.639 nan 8.370 nan 0.000 0.511 1508 S N 1.846 117.503 115.700 -0.071 0.000 2.453 1508 S HA -0.170 4.312 4.470 0.020 0.000 0.231 1508 S C 1.985 176.575 174.600 -0.016 0.000 1.005 1508 S CA 0.712 58.893 58.200 -0.032 0.000 0.949 1508 S CB 0.056 63.235 63.200 -0.035 0.000 0.774 1508 S HN 0.590 nan 8.310 nan 0.000 0.510 1509 Q N -0.133 119.642 119.800 -0.042 0.000 2.291 1509 Q HA -0.021 4.331 4.340 0.020 0.000 0.205 1509 Q C 1.319 177.325 176.000 0.009 0.000 0.970 1509 Q CA 1.283 57.071 55.803 -0.026 0.000 0.876 1509 Q CB -0.478 28.226 28.738 -0.057 0.000 0.935 1509 Q HN 0.453 nan 8.270 nan 0.000 0.455 1510 c N 1.427 120.040 118.600 0.023 0.000 2.780 1510 c HA 0.250 4.831 4.570 0.020 0.000 0.287 1510 c C 0.681 174.829 174.090 0.097 0.000 1.288 1510 c CA -0.724 55.657 56.329 0.086 0.000 1.713 1510 c CB -1.382 41.213 42.510 0.141 0.000 1.955 1510 c HN 0.445 nan 8.230 nan 0.000 0.613 1511 N N 2.344 121.092 118.700 0.080 0.000 3.298 1511 N HA 0.129 4.880 4.740 0.020 0.000 0.292 1511 N C -0.175 175.416 175.510 0.136 0.000 1.271 1511 N CA 0.286 53.416 53.050 0.133 0.000 1.184 1511 N CB 0.023 38.578 38.487 0.112 0.000 1.452 1511 N HN 0.607 nan 8.380 nan 0.000 0.534 1512 S N -0.932 114.773 115.700 0.007 0.000 2.618 1512 S HA 0.719 5.200 4.470 0.020 0.000 0.277 1512 S C 1.007 175.227 174.600 -0.632 0.000 1.138 1512 S CA -0.385 57.744 58.200 -0.119 0.000 0.844 1512 S CB 1.138 64.317 63.200 -0.035 0.000 1.127 1512 S HN 0.139 nan 8.310 nan 0.000 0.474 1513 A N 1.384 123.792 122.820 -0.686 0.000 1.883 1513 A HA 0.162 4.494 4.320 0.020 0.000 0.217 1513 A C 2.112 179.503 177.584 -0.323 0.000 1.186 1513 A CA 2.019 53.553 52.037 -0.839 0.000 0.624 1513 A CB -1.791 17.097 19.000 -0.186 0.000 0.822 1513 A HN 1.435 nan 8.150 nan 0.000 0.444 1514 G N -1.526 107.193 108.800 -0.136 0.000 2.448 1514 G HA2 -0.164 3.808 3.960 0.020 0.000 0.219 1514 G HA3 -0.164 3.808 3.960 0.020 0.000 0.219 1514 G C 1.089 176.000 174.900 0.019 0.000 1.127 1514 G CA 1.311 46.398 45.100 -0.021 0.000 0.766 1514 G HN 0.540 nan 8.290 nan 0.000 0.552 1515 c N 0.730 119.331 118.600 0.001 0.000 2.589 1515 c HA 0.475 5.057 4.570 0.020 0.000 0.307 1515 c C 1.168 175.342 174.090 0.140 0.000 1.328 1515 c CA -0.709 55.709 56.329 0.148 0.000 1.742 1515 c CB -1.626 40.981 42.510 0.162 0.000 2.037 1515 c HN 0.530 nan 8.230 nan 0.000 0.592 1516 L N -1.362 119.861 121.223 -0.000 0.000 4.232 1516 L HA -0.261 4.091 4.340 0.020 0.000 0.415 1516 L C 0.415 177.415 176.870 0.216 0.000 1.168 1516 L CA 0.033 54.992 54.840 0.200 0.000 0.966 1516 L CB -2.621 39.559 42.059 0.202 0.000 2.052 1516 L HN 0.383 nan 8.230 nan 0.000 0.887 1517 F N -1.010 118.989 119.950 0.082 0.000 3.084 1517 F HA -0.270 4.268 4.527 0.020 0.000 0.286 1517 F C 1.257 176.996 175.800 -0.102 0.000 0.855 1517 F CA 1.652 59.590 58.000 -0.102 0.000 1.091 1517 F CB -2.035 36.727 39.000 -0.398 0.000 1.177 1517 F HN 0.541 nan 8.300 nan 0.000 0.542 1518 D N -0.317 120.186 120.400 0.172 0.000 2.983 1518 D HA -0.162 4.489 4.640 0.020 0.000 0.225 1518 D C 1.269 177.476 176.300 -0.155 0.000 1.174 1518 D CA 2.202 56.271 54.000 0.115 0.000 0.831 1518 D CB -1.170 39.680 40.800 0.082 0.000 1.104 1518 D HN 1.568 nan 8.370 nan 0.000 0.421 1519 G N -0.776 107.825 108.800 -0.330 0.000 2.225 1519 G HA2 -0.280 3.692 3.960 0.020 0.000 0.267 1519 G HA3 -0.280 3.692 3.960 0.020 0.000 0.267 1519 G C 0.767 175.504 174.900 -0.272 0.000 1.024 1519 G CA 0.258 44.954 45.100 -0.673 0.000 0.784 1519 G HN 0.931 nan 8.290 nan 0.000 0.507 1520 F N -2.086 117.851 119.950 -0.022 0.000 3.018 1520 F HA -0.189 4.350 4.527 0.021 0.000 0.287 1520 F C 1.219 176.954 175.800 -0.110 0.000 0.813 1520 F CA 0.729 58.627 58.000 -0.170 0.000 1.209 1520 F CB -2.031 36.627 39.000 -0.570 0.000 1.321 1520 F HN 0.297 nan 8.300 nan 0.000 0.477 1521 D N -0.700 119.718 120.400 0.030 0.000 2.269 1521 D HA 0.013 4.665 4.640 0.020 0.000 0.208 1521 D C 1.199 177.506 176.300 0.012 0.000 0.963 1521 D CA 1.136 55.149 54.000 0.022 0.000 0.864 1521 D CB -0.095 40.708 40.800 0.005 0.000 0.936 1521 D HN 0.448 nan 8.370 nan 0.000 0.505 1522 c N 1.775 120.388 118.600 0.022 0.000 2.565 1522 c HA 0.453 5.035 4.570 0.020 0.000 0.451 1522 c C 0.574 174.677 174.090 0.021 0.000 1.301 1522 c CA -0.689 55.643 56.329 0.005 0.000 1.638 1522 c CB -1.588 40.928 42.510 0.009 0.000 2.236 1522 c HN 0.176 nan 8.230 nan 0.000 0.603 1528 Q N -0.557 119.200 119.800 -0.072 0.000 2.451 1528 Q HA 0.527 4.879 4.340 0.020 0.000 0.281 1528 Q C -0.649 175.308 176.000 -0.072 0.000 1.099 1528 Q CA -0.790 54.964 55.803 -0.082 0.000 0.806 1528 Q CB 1.339 30.045 28.738 -0.053 0.000 1.419 1528 Q HN 0.857 nan 8.270 nan 0.000 0.427 1529 c N 2.798 121.357 118.600 -0.067 0.000 2.590 1529 c HA 0.043 4.624 4.570 0.020 0.000 0.411 1529 c C 0.828 174.907 174.090 -0.018 0.000 1.420 1529 c CA 0.039 56.352 56.329 -0.027 0.000 1.643 1529 c CB -1.146 41.364 42.510 -0.000 0.000 2.528 1529 c HN 0.829 nan 8.230 nan 0.000 0.606 1530 N N 7.186 125.875 118.700 -0.019 0.000 2.301 1530 N HA -0.028 4.724 4.740 0.020 0.000 0.267 1530 N C -1.003 174.429 175.510 -0.130 0.000 1.304 1530 N CA -0.685 52.285 53.050 -0.133 0.000 0.851 1530 N CB 1.025 39.313 38.487 -0.332 0.000 1.070 1530 N HN 0.524 nan 8.380 nan 0.000 0.483 1531 P HA -0.145 nan 4.420 nan 0.000 0.219 1531 P C 1.480 178.733 177.300 -0.079 0.000 1.146 1531 P CA 0.748 63.805 63.100 -0.072 0.000 0.808 1531 P CB 0.372 32.033 31.700 -0.064 0.000 0.779 1532 L N -1.867 119.238 121.223 -0.196 0.000 2.141 1532 L HA -0.112 4.239 4.340 0.020 0.000 0.209 1532 L C 2.244 179.121 176.870 0.011 0.000 1.094 1532 L CA 1.737 56.473 54.840 -0.174 0.000 0.763 1532 L CB -1.727 40.123 42.059 -0.347 0.000 0.908 1532 L HN -0.024 nan 8.230 nan 0.000 0.437 1533 Y N -2.096 118.214 120.300 0.016 0.000 2.462 1533 Y HA 0.081 4.644 4.550 0.022 0.000 0.261 1533 Y C 2.115 178.076 175.900 0.100 0.000 1.146 1533 Y CA -0.602 57.522 58.100 0.040 0.000 1.283 1533 Y CB -0.710 37.752 38.460 0.003 0.000 1.090 1533 Y HN 0.207 nan 8.280 nan 0.000 0.526 1534 D N -0.207 120.311 120.400 0.196 0.000 2.117 1534 D HA -0.157 4.495 4.640 0.020 0.000 0.197 1534 D C 2.009 178.409 176.300 0.167 0.000 0.987 1534 D CA 1.251 55.343 54.000 0.152 0.000 0.829 1534 D CB 0.319 41.167 40.800 0.080 0.000 0.961 1534 D HN 0.045 nan 8.370 nan 0.000 0.460 1535 Q N -0.743 119.153 119.800 0.160 0.000 2.096 1535 Q HA -0.201 4.150 4.340 0.020 0.000 0.204 1535 Q C 2.013 178.138 176.000 0.208 0.000 0.982 1535 Q CA 1.117 57.008 55.803 0.147 0.000 0.850 1535 Q CB -0.635 28.178 28.738 0.124 0.000 0.901 1535 Q HN 0.548 nan 8.270 nan 0.000 0.422 1536 Y N 0.177 120.573 120.300 0.160 0.000 2.145 1536 Y HA -0.262 4.299 4.550 0.019 0.000 0.286 1536 Y C 2.523 178.591 175.900 0.280 0.000 1.145 1536 Y CA 1.678 59.901 58.100 0.205 0.000 1.148 1536 Y CB -0.291 38.201 38.460 0.053 0.000 0.981 1536 Y HN 0.124 nan 8.280 nan 0.000 0.507 1537 c N 0.420 119.253 118.600 0.388 0.000 2.440 1537 c HA -0.117 4.465 4.570 0.020 0.000 0.278 1537 c C 2.640 176.888 174.090 0.262 0.000 1.295 1537 c CA 1.309 57.829 56.329 0.319 0.000 1.738 1537 c CB -1.067 41.606 42.510 0.272 0.000 1.987 1537 c HN 0.558 nan 8.230 nan 0.000 0.492 1538 K N 1.103 121.624 120.400 0.201 0.000 2.009 1538 K HA -0.186 4.145 4.320 0.020 0.000 0.210 1538 K C 1.155 177.844 176.600 0.147 0.000 1.049 1538 K CA 2.106 58.493 56.287 0.165 0.000 0.929 1538 K CB -0.162 32.413 32.500 0.126 0.000 0.714 1538 K HN 0.381 nan 8.250 nan 0.000 0.440 1539 D N -0.991 119.441 120.400 0.054 0.000 2.355 1539 D HA -0.032 4.620 4.640 0.020 0.000 0.218 1539 D C 0.389 176.458 176.300 -0.385 0.000 1.004 1539 D CA 0.869 54.790 54.000 -0.133 0.000 0.880 1539 D CB 0.187 40.857 40.800 -0.216 0.000 0.911 1539 D HN 0.403 nan 8.370 nan 0.000 0.528 1540 H N -1.484 117.522 119.070 -0.108 0.000 2.581 1540 H HA 0.226 4.790 4.556 0.012 0.000 0.275 1540 H C -0.551 174.772 175.328 -0.008 0.000 1.126 1540 H CA -0.612 55.352 56.048 -0.141 0.000 1.097 1540 H CB -0.087 29.433 29.762 -0.403 0.000 1.626 1540 H HN -0.030 nan 8.280 nan 0.000 0.565 1541 F N 1.780 121.732 119.950 0.003 0.000 2.472 1541 F HA 0.204 4.742 4.527 0.019 0.000 0.364 1541 F C 0.896 176.617 175.800 -0.131 0.000 1.090 1541 F CA 0.110 58.114 58.000 0.006 0.000 1.188 1541 F CB 0.456 39.502 39.000 0.077 0.000 1.105 1541 F HN 0.084 nan 8.300 nan 0.000 0.536 1542 S N 4.026 119.352 115.700 -0.623 0.000 3.711 1542 S HA -0.218 4.263 4.470 0.020 0.000 0.374 1542 S C 0.274 174.484 174.600 -0.649 0.000 0.969 1542 S CA 0.898 58.733 58.200 -0.607 0.000 1.198 1542 S CB -1.363 61.526 63.200 -0.520 0.000 0.903 1542 S HN 0.911 nan 8.310 nan 0.000 0.493 1543 D N 0.150 120.325 120.400 -0.374 0.000 2.462 1543 D HA 0.352 5.004 4.640 0.020 0.000 0.221 1543 D C 1.192 177.370 176.300 -0.204 0.000 1.173 1543 D CA 0.601 54.441 54.000 -0.268 0.000 0.831 1543 D CB -0.353 40.400 40.800 -0.078 0.000 1.001 1543 D HN 1.091 nan 8.370 nan 0.000 0.499 1544 G N 0.825 109.461 108.800 -0.273 0.000 2.198 1544 G HA2 -0.240 3.732 3.960 0.020 0.000 0.260 1544 G HA3 -0.240 3.732 3.960 0.020 0.000 0.260 1544 G C -0.388 174.185 174.900 -0.544 0.000 1.025 1544 G CA 0.172 45.063 45.100 -0.348 0.000 0.769 1544 G HN 0.599 nan 8.290 nan 0.000 0.507 1545 H N -1.505 117.524 119.070 -0.068 0.000 2.877 1545 H HA 0.369 4.933 4.556 0.013 0.000 0.347 1545 H C -0.104 175.204 175.328 -0.032 0.000 1.042 1545 H CA -0.392 55.636 56.048 -0.035 0.000 1.276 1545 H CB 1.302 31.061 29.762 -0.004 0.000 1.681 1545 H HN 0.323 nan 8.280 nan 0.000 0.521 1546 c N 4.343 122.993 118.600 0.083 0.000 2.555 1546 c HA 0.129 4.710 4.570 0.020 0.000 0.385 1546 c C 0.058 174.178 174.090 0.050 0.000 1.296 1546 c CA -0.209 56.142 56.329 0.037 0.000 1.757 1546 c CB -1.297 41.217 42.510 0.006 0.000 2.445 1546 c HN 0.583 nan 8.230 nan 0.000 0.571 1547 D N 5.800 126.233 120.400 0.055 0.000 2.485 1547 D HA 0.080 4.732 4.640 0.020 0.000 0.229 1547 D C 0.886 177.194 176.300 0.014 0.000 1.101 1547 D CA -0.156 53.878 54.000 0.057 0.000 0.906 1547 D CB 1.253 42.151 40.800 0.163 0.000 1.019 1547 D HN 0.676 nan 8.370 nan 0.000 0.516 1548 Q N 1.270 121.059 119.800 -0.020 0.000 2.152 1548 Q HA -0.119 4.232 4.340 0.020 0.000 0.206 1548 Q C 2.022 177.988 176.000 -0.055 0.000 0.985 1548 Q CA 1.037 56.822 55.803 -0.029 0.000 0.863 1548 Q CB -0.292 28.422 28.738 -0.038 0.000 0.904 1548 Q HN 0.584 nan 8.270 nan 0.000 0.422 1549 G N -0.556 108.176 108.800 -0.112 0.000 2.501 1549 G HA2 -0.205 3.767 3.960 0.020 0.000 0.220 1549 G HA3 -0.205 3.767 3.960 0.020 0.000 0.220 1549 G C 1.200 176.039 174.900 -0.102 0.000 1.114 1549 G CA 1.045 46.037 45.100 -0.180 0.000 0.757 1549 G HN 0.422 nan 8.290 nan 0.000 0.559 1550 c N -0.113 118.475 118.600 -0.020 0.000 3.104 1550 c HA 0.286 4.867 4.570 0.020 0.000 0.284 1550 c C 1.052 175.152 174.090 0.017 0.000 1.326 1550 c CA -1.180 55.173 56.329 0.040 0.000 1.725 1550 c CB -0.899 41.693 42.510 0.136 0.000 2.156 1550 c HN 0.369 nan 8.230 nan 0.000 0.638 1551 N N 2.697 121.400 118.700 0.004 0.000 3.245 1551 N HA 0.128 4.880 4.740 0.020 0.000 0.296 1551 N C -0.099 175.392 175.510 -0.032 0.000 1.254 1551 N CA 0.288 53.354 53.050 0.027 0.000 1.190 1551 N CB -0.030 38.492 38.487 0.058 0.000 1.460 1551 N HN 0.637 nan 8.380 nan 0.000 0.538 1552 S N -1.079 114.506 115.700 -0.192 0.000 2.627 1552 S HA 0.709 5.191 4.470 0.020 0.000 0.283 1552 S C 1.006 175.088 174.600 -0.863 0.000 1.127 1552 S CA -0.475 57.522 58.200 -0.339 0.000 0.863 1552 S CB 1.220 64.300 63.200 -0.200 0.000 1.121 1552 S HN 0.149 nan 8.310 nan 0.000 0.479 1553 A N 1.030 123.292 122.820 -0.930 0.000 1.972 1553 A HA -0.085 4.247 4.320 0.020 0.000 0.219 1553 A C 2.060 179.110 177.584 -0.891 0.000 1.169 1553 A CA 1.537 52.744 52.037 -1.384 0.000 0.635 1553 A CB -0.904 17.730 19.000 -0.609 0.000 0.810 1553 A HN 0.939 nan 8.150 nan 0.000 0.446 1554 E N -0.643 119.249 120.200 -0.512 0.000 2.274 1554 E HA -0.114 4.247 4.350 0.020 0.000 0.194 1554 E C 0.797 177.223 176.600 -0.291 0.000 0.996 1554 E CA 1.275 57.465 56.400 -0.351 0.000 0.840 1554 E CB -0.550 29.026 29.700 -0.208 0.000 0.772 1554 E HN 0.507 nan 8.360 nan 0.000 0.491 1555 c N 1.675 120.098 118.600 -0.295 0.000 2.647 1555 c HA 0.324 4.905 4.570 0.020 0.000 0.296 1555 c C -0.132 173.893 174.090 -0.108 0.000 1.403 1555 c CA -0.477 55.767 56.329 -0.141 0.000 1.781 1555 c CB -1.332 41.161 42.510 -0.027 0.000 2.464 1555 c HN 0.313 nan 8.230 nan 0.000 0.559 1556 E N -0.635 119.373 120.200 -0.320 0.000 2.586 1556 E HA -0.242 4.120 4.350 0.020 0.000 0.259 1556 E C 0.284 177.041 176.600 0.261 0.000 1.107 1556 E CA 0.798 57.160 56.400 -0.063 0.000 0.754 1556 E CB -1.908 27.930 29.700 0.230 0.000 1.335 1556 E HN 0.758 nan 8.360 nan 0.000 0.411 1557 W N -1.264 120.067 121.300 0.052 0.000 4.849 1557 W HA -0.297 4.374 4.660 0.017 0.000 0.358 1557 W C 0.745 177.232 176.519 -0.052 0.000 1.331 1557 W CA 1.285 58.628 57.345 -0.002 0.000 0.844 1557 W CB -2.257 27.188 29.460 -0.025 0.000 2.434 1557 W HN 0.566 nan 8.180 nan 0.000 1.458 1558 D N -0.243 120.218 120.400 0.100 0.000 2.811 1558 D HA -0.155 4.497 4.640 0.020 0.000 0.231 1558 D C 1.223 177.219 176.300 -0.507 0.000 1.157 1558 D CA 2.922 56.879 54.000 -0.072 0.000 0.716 1558 D CB -1.113 39.679 40.800 -0.013 0.000 1.077 1558 D HN 0.955 nan 8.370 nan 0.000 0.428 1559 G N -0.314 108.001 108.800 -0.809 0.000 2.283 1559 G HA2 -0.275 3.697 3.960 0.020 0.000 0.280 1559 G HA3 -0.275 3.697 3.960 0.020 0.000 0.280 1559 G C 1.060 175.728 174.900 -0.386 0.000 1.029 1559 G CA 0.378 44.853 45.100 -1.040 0.000 0.840 1559 G HN 1.370 nan 8.290 nan 0.000 0.505 1560 L N -2.694 118.434 121.223 -0.159 0.000 4.759 1560 L HA -0.241 4.111 4.340 0.020 0.000 0.419 1560 L C 1.520 178.330 176.870 -0.100 0.000 1.093 1560 L CA 1.061 55.848 54.840 -0.088 0.000 1.037 1560 L CB -1.450 40.564 42.059 -0.076 0.000 2.095 1560 L HN 0.352 nan 8.230 nan 0.000 0.739 1561 D N -0.187 120.130 120.400 -0.138 0.000 2.264 1561 D HA -0.041 4.611 4.640 0.020 0.000 0.208 1561 D C 1.565 177.830 176.300 -0.059 0.000 0.966 1561 D CA 1.533 55.465 54.000 -0.113 0.000 0.864 1561 D CB -0.012 40.717 40.800 -0.119 0.000 0.933 1561 D HN 0.579 nan 8.370 nan 0.000 0.499 1562 c N 0.299 118.882 118.600 -0.028 0.000 2.614 1562 c HA 0.603 5.185 4.570 0.020 0.000 0.299 1562 c C 1.294 175.385 174.090 0.001 0.000 1.293 1562 c CA -0.365 55.959 56.329 -0.007 0.000 1.713 1562 c CB -0.825 41.700 42.510 0.024 0.000 1.890 1562 c HN 0.250 nan 8.230 nan 0.000 0.602 1563 A N -0.002 122.819 122.820 0.001 0.000 2.958 1563 A HA 0.346 4.678 4.320 0.020 0.000 0.214 1563 A C 0.707 178.326 177.584 0.058 0.000 0.902 1563 A CA 0.004 52.069 52.037 0.046 0.000 1.136 1563 A CB -0.205 18.804 19.000 0.016 0.000 1.250 1563 A HN 0.190 nan 8.150 nan 0.000 0.497 1564 E N 0.799 121.020 120.200 0.034 0.000 2.511 1564 E HA -0.097 4.265 4.350 0.020 0.000 0.196 1564 E C 1.224 177.884 176.600 0.100 0.000 1.066 1564 E CA 1.187 57.606 56.400 0.032 0.000 0.871 1564 E CB -0.269 29.425 29.700 -0.009 0.000 0.863 1564 E HN 0.757 nan 8.360 nan 0.000 0.520 1565 H N -1.701 117.348 119.070 -0.035 0.000 2.672 1565 H HA 0.261 4.829 4.556 0.021 0.000 0.277 1565 H C -0.271 175.037 175.328 -0.033 0.000 1.074 1565 H CA -0.352 55.678 56.048 -0.030 0.000 1.173 1565 H CB -0.817 28.930 29.762 -0.024 0.000 1.558 1565 H HN -0.113 nan 8.280 nan 0.000 0.539 1566 V N 3.218 123.121 119.914 -0.018 0.000 2.644 1566 V HA 0.257 4.389 4.120 0.020 0.000 0.295 1566 V C -1.883 174.158 176.094 -0.088 0.000 1.053 1566 V CA -1.683 60.542 62.300 -0.125 0.000 0.987 1566 V CB 1.555 33.335 31.823 -0.072 0.000 1.006 1566 V HN 0.270 nan 8.190 nan 0.000 0.472 1567 P HA 0.054 nan 4.420 nan 0.000 0.263 1567 P C -0.181 177.085 177.300 -0.058 0.000 1.195 1567 P CA 0.029 63.088 63.100 -0.068 0.000 0.762 1567 P CB 0.267 31.926 31.700 -0.068 0.000 0.799 1568 E N 3.543 123.719 120.200 -0.040 0.000 2.480 1568 E HA -0.063 4.298 4.350 0.020 0.000 0.258 1568 E C -0.169 176.412 176.600 -0.032 0.000 0.984 1568 E CA -0.007 56.374 56.400 -0.032 0.000 0.930 1568 E CB 0.307 29.999 29.700 -0.014 0.000 0.936 1568 E HN 0.255 nan 8.360 nan 0.000 0.466 1569 R N 5.911 126.388 120.500 -0.039 0.000 2.651 1569 R HA 0.249 4.601 4.340 0.020 0.000 0.282 1569 R C -0.933 175.356 176.300 -0.019 0.000 1.565 1569 R CA -0.441 55.639 56.100 -0.035 0.000 1.661 1569 R CB 0.163 30.428 30.300 -0.058 0.000 1.189 1569 R HN 0.528 nan 8.270 nan 0.000 0.621 1570 L N 2.562 123.785 121.223 0.000 0.000 2.331 1570 L HA 0.418 4.770 4.340 0.020 0.000 0.278 1570 L C 0.742 177.632 176.870 0.032 0.000 1.106 1570 L CA -0.473 54.378 54.840 0.018 0.000 0.824 1570 L CB 1.417 43.492 42.059 0.027 0.000 1.142 1570 L HN 0.503 nan 8.230 nan 0.000 0.443 1571 A N 3.159 126.007 122.820 0.046 0.000 2.520 1571 A HA 0.477 4.809 4.320 0.020 0.000 0.235 1571 A C 0.533 178.154 177.584 0.062 0.000 1.065 1571 A CA -0.046 52.032 52.037 0.068 0.000 0.764 1571 A CB 0.228 19.287 19.000 0.097 0.000 1.002 1571 A HN 0.828 nan 8.150 nan 0.000 0.502 1572 A N 1.488 124.346 122.820 0.064 0.000 2.445 1572 A HA 0.587 4.919 4.320 0.020 0.000 0.242 1572 A C 1.283 178.904 177.584 0.062 0.000 1.075 1572 A CA 0.802 52.875 52.037 0.059 0.000 0.777 1572 A CB -0.682 18.352 19.000 0.057 0.000 1.013 1572 A HN 2.935 nan 8.150 nan 0.000 0.493 1573 G N 0.148 108.986 108.800 0.063 0.000 2.782 1573 G HA2 0.165 4.137 3.960 0.020 0.000 0.228 1573 G HA3 0.165 4.137 3.960 0.020 0.000 0.228 1573 G C -0.266 174.683 174.900 0.083 0.000 1.372 1573 G CA -0.141 45.002 45.100 0.072 0.000 0.862 1573 G HN 1.620 nan 8.290 nan 0.000 0.547 1574 T N 0.199 114.813 114.554 0.099 0.000 2.921 1574 T HA 0.511 4.873 4.350 0.020 0.000 0.297 1574 T C -0.436 174.324 174.700 0.100 0.000 1.013 1574 T CA -0.366 61.810 62.100 0.127 0.000 0.990 1574 T CB 1.736 70.727 68.868 0.205 0.000 1.023 1574 T HN 1.088 nan 8.240 nan 0.000 0.447 1575 L N 5.000 126.261 121.223 0.064 0.000 2.278 1575 L HA 0.566 4.918 4.340 0.020 0.000 0.287 1575 L C -0.684 176.173 176.870 -0.020 0.000 1.072 1575 L CA -0.098 54.749 54.840 0.012 0.000 0.819 1575 L CB 0.463 42.509 42.059 -0.022 0.000 1.176 1575 L HN 0.439 nan 8.230 nan 0.000 0.435 1576 V N 6.342 126.214 119.914 -0.071 0.000 2.383 1576 V HA 0.476 4.607 4.120 0.020 0.000 0.275 1576 V C -0.194 175.821 176.094 -0.132 0.000 1.036 1576 V CA -0.537 61.629 62.300 -0.223 0.000 0.889 1576 V CB 1.504 33.175 31.823 -0.254 0.000 0.985 1576 V HN 0.532 nan 8.190 nan 0.000 0.459 1577 V N 5.469 125.308 119.914 -0.126 0.000 2.604 1577 V HA 0.469 4.601 4.120 0.020 0.000 0.305 1577 V C -0.254 175.783 176.094 -0.095 0.000 1.043 1577 V CA -0.736 61.529 62.300 -0.057 0.000 0.888 1577 V CB 2.175 34.026 31.823 0.047 0.000 0.995 1577 V HN 0.550 nan 8.190 nan 0.000 0.429 1578 V N 5.425 125.260 119.914 -0.132 0.000 2.350 1578 V HA 0.436 4.567 4.120 0.020 0.000 0.276 1578 V C -0.046 175.953 176.094 -0.159 0.000 1.028 1578 V CA -0.329 61.829 62.300 -0.237 0.000 0.860 1578 V CB 1.605 33.132 31.823 -0.493 0.000 0.990 1578 V HN 0.648 nan 8.190 nan 0.000 0.453 1579 V N 5.913 125.746 119.914 -0.135 0.000 2.630 1579 V HA 0.383 4.515 4.120 0.020 0.000 0.305 1579 V C 0.155 176.211 176.094 -0.063 0.000 1.046 1579 V CA -0.699 61.556 62.300 -0.075 0.000 0.934 1579 V CB 2.033 33.763 31.823 -0.155 0.000 1.003 1579 V HN 0.702 nan 8.190 nan 0.000 0.451 1580 L N 4.605 125.824 121.223 -0.006 0.000 2.727 1580 L HA 0.461 4.813 4.340 0.020 0.000 0.237 1580 L C -0.175 176.707 176.870 0.020 0.000 1.370 1580 L CA 0.974 55.816 54.840 0.003 0.000 1.248 1580 L CB -0.806 41.264 42.059 0.017 0.000 1.556 1580 L HN 0.625 nan 8.230 nan 0.000 0.420 1581 M N 1.587 121.188 119.600 0.001 0.000 2.371 1581 M HA 0.443 4.935 4.480 0.020 0.000 0.287 1581 M C -2.577 173.710 176.300 -0.023 0.000 1.149 1581 M CA -1.663 53.641 55.300 0.006 0.000 0.929 1581 M CB 2.880 35.500 32.600 0.034 0.000 1.683 1581 M HN -0.063 nan 8.290 nan 0.000 0.470 1582 P HA 0.132 nan 4.420 nan 0.000 0.268 1582 P C -2.272 174.994 177.300 -0.056 0.000 1.205 1582 P CA -0.779 62.300 63.100 -0.034 0.000 0.771 1582 P CB 0.017 31.701 31.700 -0.027 0.000 0.858 1583 P HA -0.247 nan 4.420 nan 0.000 0.218 1583 P C 1.358 178.596 177.300 -0.104 0.000 1.154 1583 P CA 1.726 64.766 63.100 -0.100 0.000 0.872 1583 P CB -0.036 31.610 31.700 -0.090 0.000 0.790 1584 E N -0.750 119.404 120.200 -0.076 0.000 2.072 1584 E HA -0.186 4.176 4.350 0.020 0.000 0.190 1584 E C 2.110 178.675 176.600 -0.057 0.000 0.982 1584 E CA 0.923 57.281 56.400 -0.069 0.000 0.803 1584 E CB -0.570 29.101 29.700 -0.049 0.000 0.755 1584 E HN 0.405 nan 8.360 nan 0.000 0.453 1585 Q N 0.240 120.016 119.800 -0.039 0.000 2.084 1585 Q HA -0.159 4.193 4.340 0.020 0.000 0.202 1585 Q C 2.250 178.249 176.000 -0.003 0.000 0.978 1585 Q CA 0.942 56.736 55.803 -0.014 0.000 0.844 1585 Q CB -0.046 28.690 28.738 -0.003 0.000 0.898 1585 Q HN 0.129 nan 8.270 nan 0.000 0.426 1586 L N 0.852 122.053 121.223 -0.036 0.000 2.093 1586 L HA -0.136 4.216 4.340 0.020 0.000 0.208 1586 L C 2.210 179.013 176.870 -0.111 0.000 1.085 1586 L CA 1.663 56.462 54.840 -0.067 0.000 0.755 1586 L CB -0.300 41.647 42.059 -0.186 0.000 0.904 1586 L HN 0.103 nan 8.230 nan 0.000 0.435 1587 R N -0.688 119.722 120.500 -0.150 0.000 2.120 1587 R HA -0.107 4.245 4.340 0.020 0.000 0.234 1587 R C 1.901 178.111 176.300 -0.149 0.000 1.123 1587 R CA 1.215 57.191 56.100 -0.207 0.000 0.975 1587 R CB -0.378 29.800 30.300 -0.203 0.000 0.866 1587 R HN 0.497 nan 8.270 nan 0.000 0.446 1588 N N -0.129 118.530 118.700 -0.069 0.000 2.270 1588 N HA -0.088 4.664 4.740 0.020 0.000 0.181 1588 N C 1.205 176.734 175.510 0.032 0.000 1.016 1588 N CA 0.958 53.994 53.050 -0.022 0.000 0.870 1588 N CB 0.103 38.588 38.487 -0.005 0.000 0.979 1588 N HN -0.014 nan 8.380 nan 0.000 0.431 1589 S N -0.037 115.711 115.700 0.080 0.000 2.622 1589 S HA 0.135 4.617 4.470 0.020 0.000 0.236 1589 S C 1.634 176.384 174.600 0.250 0.000 0.956 1589 S CA -0.276 58.060 58.200 0.227 0.000 0.971 1589 S CB -0.202 63.211 63.200 0.354 0.000 0.782 1589 S HN 0.186 nan 8.310 nan 0.000 0.468 1590 S N 0.704 116.429 115.700 0.042 0.000 2.359 1590 S HA -0.113 4.369 4.470 0.020 0.000 0.223 1590 S C 1.236 175.924 174.600 0.147 0.000 1.039 1590 S CA 1.621 59.781 58.200 -0.066 0.000 1.042 1590 S CB -0.387 62.484 63.200 -0.548 0.000 0.915 1590 S HN 0.659 nan 8.310 nan 0.000 0.439 1591 F N 0.506 120.668 119.950 0.353 0.000 2.512 1591 F HA 0.206 4.744 4.527 0.018 0.000 0.296 1591 F C 2.229 178.197 175.800 0.281 0.000 1.110 1591 F CA 0.826 59.048 58.000 0.370 0.000 1.446 1591 F CB -0.961 38.251 39.000 0.353 0.000 1.092 1591 F HN 0.394 nan 8.300 nan 0.000 0.554 1592 H N -0.747 118.523 119.070 0.333 0.000 2.423 1592 H HA -0.178 4.390 4.556 0.020 0.000 0.297 1592 H C 2.059 177.523 175.328 0.226 0.000 1.075 1592 H CA 1.395 57.581 56.048 0.230 0.000 1.342 1592 H CB -0.445 29.480 29.762 0.273 0.000 1.395 1592 H HN 0.182 nan 8.280 nan 0.000 0.530 1593 F N 0.459 120.386 119.950 -0.038 0.000 2.113 1593 F HA -0.100 4.438 4.527 0.018 0.000 0.297 1593 F C 2.046 177.663 175.800 -0.305 0.000 1.103 1593 F CA 1.257 59.002 58.000 -0.425 0.000 1.248 1593 F CB -0.487 38.188 39.000 -0.541 0.000 0.999 1593 F HN 0.164 nan 8.300 nan 0.000 0.475 1594 L N -0.080 121.067 121.223 -0.126 0.000 2.079 1594 L HA -0.228 4.123 4.340 0.020 0.000 0.210 1594 L C 2.664 179.340 176.870 -0.324 0.000 1.081 1594 L CA 1.658 56.375 54.840 -0.205 0.000 0.752 1594 L CB -0.687 41.433 42.059 0.102 0.000 0.896 1594 L HN 0.114 nan 8.230 nan 0.000 0.433 1595 R N -0.031 120.147 120.500 -0.537 0.000 2.096 1595 R HA -0.150 4.202 4.340 0.020 0.000 0.235 1595 R C 2.145 178.160 176.300 -0.475 0.000 1.127 1595 R CA 1.124 56.700 56.100 -0.873 0.000 0.968 1595 R CB 0.089 29.792 30.300 -0.996 0.000 0.861 1595 R HN 0.294 nan 8.270 nan 0.000 0.440 1596 E N 0.199 120.147 120.200 -0.421 0.000 2.158 1596 E HA -0.118 4.244 4.350 0.020 0.000 0.191 1596 E C 1.907 178.336 176.600 -0.285 0.000 0.982 1596 E CA 0.687 56.898 56.400 -0.314 0.000 0.823 1596 E CB 0.055 29.591 29.700 -0.274 0.000 0.766 1596 E HN 0.240 nan 8.360 nan 0.000 0.468 1597 L N 0.708 121.688 121.223 -0.406 0.000 2.072 1597 L HA -0.046 4.306 4.340 0.020 0.000 0.205 1597 L C 2.372 179.146 176.870 -0.161 0.000 1.079 1597 L CA 1.245 55.898 54.840 -0.312 0.000 0.752 1597 L CB -0.815 40.971 42.059 -0.454 0.000 0.906 1597 L HN -0.063 nan 8.230 nan 0.000 0.436 1598 S N -0.734 114.868 115.700 -0.164 0.000 2.370 1598 S HA -0.242 4.240 4.470 0.020 0.000 0.226 1598 S C 2.125 176.685 174.600 -0.066 0.000 1.033 1598 S CA 1.405 59.575 58.200 -0.051 0.000 1.011 1598 S CB -0.272 62.945 63.200 0.027 0.000 0.852 1598 S HN 0.347 nan 8.310 nan 0.000 0.457 1599 R N 0.991 121.412 120.500 -0.132 0.000 2.073 1599 R HA -0.107 4.245 4.340 0.020 0.000 0.234 1599 R C 2.317 178.576 176.300 -0.068 0.000 1.134 1599 R CA 1.913 57.922 56.100 -0.152 0.000 0.952 1599 R CB -0.422 29.791 30.300 -0.143 0.000 0.850 1599 R HN 0.443 nan 8.270 nan 0.000 0.433 1600 V N -1.380 118.559 119.914 0.042 0.000 2.719 1600 V HA -0.013 4.118 4.120 0.020 0.000 0.252 1600 V C 1.767 178.086 176.094 0.374 0.000 1.065 1600 V CA 1.300 63.741 62.300 0.234 0.000 1.086 1600 V CB -0.276 31.674 31.823 0.212 0.000 0.700 1600 V HN 0.236 nan 8.190 nan 0.000 0.467 1601 L N -0.447 120.885 121.223 0.182 0.000 2.607 1601 L HA 0.364 4.716 4.340 0.020 0.000 0.228 1601 L C 1.131 178.004 176.870 0.005 0.000 1.123 1601 L CA 0.316 55.221 54.840 0.107 0.000 0.890 1601 L CB -0.746 41.358 42.059 0.074 0.000 1.103 1601 L HN 0.456 nan 8.230 nan 0.000 0.468 1602 H N -0.459 118.427 119.070 -0.307 0.000 2.776 1602 H HA -0.200 4.369 4.556 0.021 0.000 0.300 1602 H C 0.545 175.798 175.328 -0.125 0.000 1.161 1602 H CA 0.809 56.602 56.048 -0.425 0.000 1.147 1602 H CB -1.091 27.968 29.762 -1.172 0.000 1.366 1602 H HN 0.412 nan 8.280 nan 0.000 0.397 1603 T N -0.700 113.920 114.554 0.111 0.000 2.647 1603 T HA 0.277 4.639 4.350 0.020 0.000 0.295 1603 T C -0.872 173.939 174.700 0.184 0.000 1.126 1603 T CA -0.818 61.368 62.100 0.142 0.000 1.040 1603 T CB 1.647 70.544 68.868 0.047 0.000 1.472 1603 T HN 0.278 nan 8.240 nan 0.000 0.500 1604 N N 1.449 120.213 118.700 0.106 0.000 2.425 1604 N HA 0.480 5.232 4.740 0.020 0.000 0.268 1604 N C -0.934 174.617 175.510 0.069 0.000 0.991 1604 N CA -0.195 52.935 53.050 0.134 0.000 0.931 1604 N CB 1.781 40.328 38.487 0.100 0.000 1.130 1604 N HN 0.322 nan 8.380 nan 0.000 0.493 1605 V N 2.214 122.163 119.914 0.058 0.000 2.472 1605 V HA 0.470 4.602 4.120 0.020 0.000 0.290 1605 V C 0.300 176.378 176.094 -0.028 0.000 1.037 1605 V CA -0.670 61.619 62.300 -0.019 0.000 0.908 1605 V CB 1.866 33.628 31.823 -0.102 0.000 0.985 1605 V HN 0.318 nan 8.190 nan 0.000 0.454 1606 V N 4.575 124.455 119.914 -0.056 0.000 3.078 1606 V HA 0.616 4.748 4.120 0.020 0.000 0.311 1606 V C -1.107 174.935 176.094 -0.086 0.000 1.138 1606 V CA -0.737 61.543 62.300 -0.034 0.000 1.007 1606 V CB 2.292 34.156 31.823 0.068 0.000 1.045 1606 V HN 0.651 nan 8.190 nan 0.000 0.432 1607 F N 3.608 123.639 119.950 0.134 0.000 2.484 1607 F HA 0.389 4.927 4.527 0.019 0.000 0.360 1607 F C 0.761 176.623 175.800 0.103 0.000 1.101 1607 F CA 0.113 58.178 58.000 0.108 0.000 1.251 1607 F CB 0.538 39.580 39.000 0.070 0.000 1.132 1607 F HN 0.370 nan 8.300 nan 0.000 0.570 1608 K N 3.933 124.518 120.400 0.309 0.000 2.401 1608 K HA 0.250 4.582 4.320 0.020 0.000 0.278 1608 K C -0.346 176.374 176.600 0.200 0.000 1.018 1608 K CA -0.260 56.162 56.287 0.226 0.000 0.981 1608 K CB 0.525 33.163 32.500 0.229 0.000 0.933 1608 K HN 0.651 nan 8.250 nan 0.000 0.477 1609 R N 2.801 123.386 120.500 0.141 0.000 2.562 1609 R HA 0.134 4.486 4.340 0.020 0.000 0.298 1609 R C -0.355 175.999 176.300 0.089 0.000 0.961 1609 R CA -0.995 55.167 56.100 0.103 0.000 0.881 1609 R CB 1.161 31.518 30.300 0.096 0.000 1.159 1609 R HN 0.804 nan 8.270 nan 0.000 0.450 1610 D N 2.049 122.502 120.400 0.089 0.000 2.414 1610 D HA 0.060 4.712 4.640 0.020 0.000 0.259 1610 D C 0.953 177.317 176.300 0.106 0.000 1.269 1610 D CA -0.255 53.810 54.000 0.108 0.000 1.028 1610 D CB 0.484 41.369 40.800 0.142 0.000 1.093 1610 D HN 0.421 nan 8.370 nan 0.000 0.545 1611 A N -0.026 122.871 122.820 0.127 0.000 1.903 1611 A HA -0.271 4.061 4.320 0.020 0.000 0.219 1611 A C 1.805 179.425 177.584 0.061 0.000 1.191 1611 A CA 1.969 54.069 52.037 0.104 0.000 0.638 1611 A CB -1.278 17.816 19.000 0.157 0.000 0.823 1611 A HN 0.721 nan 8.150 nan 0.000 0.451 1612 H N -1.536 117.548 119.070 0.024 0.000 2.536 1612 H HA 0.371 4.938 4.556 0.018 0.000 0.276 1612 H C 1.545 176.882 175.328 0.015 0.000 1.019 1612 H CA 0.513 56.572 56.048 0.019 0.000 1.159 1612 H CB -0.086 29.687 29.762 0.019 0.000 1.373 1612 H HN 0.674 nan 8.280 nan 0.000 0.584 1613 G N -0.065 108.796 108.800 0.101 0.000 2.179 1613 G HA2 -0.303 3.669 3.960 0.020 0.000 0.260 1613 G HA3 -0.303 3.669 3.960 0.020 0.000 0.260 1613 G C 0.355 175.285 174.900 0.049 0.000 0.977 1613 G CA -0.133 45.006 45.100 0.065 0.000 0.641 1613 G HN 0.345 nan 8.290 nan 0.000 0.533 1614 Q N 0.617 120.445 119.800 0.046 0.000 2.392 1614 Q HA 0.253 4.605 4.340 0.020 0.000 0.262 1614 Q C 0.679 176.634 176.000 -0.074 0.000 1.003 1614 Q CA 0.227 56.014 55.803 -0.026 0.000 0.888 1614 Q CB 0.488 29.205 28.738 -0.034 0.000 1.260 1614 Q HN 0.670 nan 8.270 nan 0.000 0.435 1615 Q N 1.105 120.790 119.800 -0.192 0.000 2.337 1615 Q HA 0.119 4.471 4.340 0.020 0.000 0.270 1615 Q C -0.123 175.656 176.000 -0.368 0.000 1.002 1615 Q CA 0.289 55.898 55.803 -0.323 0.000 0.888 1615 Q CB 0.510 28.782 28.738 -0.777 0.000 1.222 1615 Q HN 0.403 nan 8.270 nan 0.000 0.400 1616 M N 4.203 123.668 119.600 -0.225 0.000 3.011 1616 M HA 0.240 4.732 4.480 0.020 0.000 0.292 1616 M C -0.823 175.144 176.300 -0.555 0.000 1.440 1616 M CA 0.317 55.391 55.300 -0.377 0.000 1.552 1616 M CB -0.174 32.472 32.600 0.076 0.000 1.187 1616 M HN 0.385 nan 8.290 nan 0.000 0.520 1617 I N 2.712 122.754 120.570 -0.880 0.000 2.420 1617 I HA 0.429 4.611 4.170 0.020 0.000 0.282 1617 I C -0.942 174.770 176.117 -0.676 0.000 1.019 1617 I CA -0.479 60.462 61.300 -0.598 0.000 1.130 1617 I CB 0.845 38.579 38.000 -0.444 0.000 1.262 1617 I HN 0.318 nan 8.210 nan 0.000 0.454 1618 F N 6.201 126.191 119.950 0.067 0.000 2.594 1618 F HA 0.655 5.195 4.527 0.022 0.000 0.335 1618 F C -2.339 173.459 175.800 -0.003 0.000 1.058 1618 F CA -2.958 55.078 58.000 0.060 0.000 0.981 1618 F CB 0.563 39.665 39.000 0.169 0.000 1.289 1618 F HN 0.173 nan 8.300 nan 0.000 0.490 1619 P HA 0.013 nan 4.420 nan 0.000 0.275 1619 P C -1.157 176.125 177.300 -0.030 0.000 1.228 1619 P CA -0.064 62.948 63.100 -0.146 0.000 0.786 1619 P CB 0.299 31.654 31.700 -0.575 0.000 0.927 1620 Y N 3.013 123.259 120.300 -0.090 0.000 2.632 1620 Y HA 0.236 4.798 4.550 0.019 0.000 0.336 1620 Y C -0.241 175.661 175.900 0.002 0.000 1.237 1620 Y CA -0.604 57.505 58.100 0.014 0.000 1.595 1620 Y CB -1.157 37.316 38.460 0.022 0.000 1.508 1620 Y HN 0.254 nan 8.280 nan 0.000 0.480 1621 Y N 3.207 123.442 120.300 -0.110 0.000 2.811 1621 Y HA 0.256 4.818 4.550 0.020 0.000 0.334 1621 Y C 1.282 177.078 175.900 -0.173 0.000 1.247 1621 Y CA 1.530 59.567 58.100 -0.105 0.000 1.526 1621 Y CB 0.094 38.495 38.460 -0.098 0.000 1.284 1621 Y HN 0.824 nan 8.280 nan 0.000 0.586 1672 V N 3.110 123.047 119.914 0.039 0.000 3.141 1672 V HA -0.097 4.035 4.120 0.020 0.000 0.265 1672 V C 1.582 177.680 176.094 0.007 0.000 1.126 1672 V CA 1.535 63.840 62.300 0.009 0.000 1.141 1672 V CB -0.239 31.588 31.823 0.007 0.000 0.743 1672 V HN 0.456 nan 8.190 nan 0.000 0.492 1673 R N -0.472 120.042 120.500 0.025 0.000 2.507 1673 R HA 0.414 4.766 4.340 0.020 0.000 0.298 1673 R C 0.622 176.932 176.300 0.017 0.000 0.999 1673 R CA 0.375 56.485 56.100 0.016 0.000 1.082 1673 R CB 0.206 30.518 30.300 0.019 0.000 1.246 1673 R HN 0.375 nan 8.270 nan 0.000 0.553 1674 G N -0.309 108.511 108.800 0.034 0.000 2.498 1674 G HA2 0.540 4.512 3.960 0.020 0.000 0.312 1674 G HA3 0.540 4.512 3.960 0.020 0.000 0.312 1674 G C -1.256 173.663 174.900 0.032 0.000 1.230 1674 G CA -0.638 44.481 45.100 0.032 0.000 0.968 1674 G HN 0.088 nan 8.290 nan 0.000 0.481 1675 S N -0.535 115.157 115.700 -0.013 0.000 2.526 1675 S HA 0.528 5.010 4.470 0.020 0.000 0.293 1675 S C -1.053 173.548 174.600 0.002 0.000 1.092 1675 S CA -0.405 57.791 58.200 -0.007 0.000 0.980 1675 S CB 1.799 64.943 63.200 -0.093 0.000 1.048 1675 S HN 0.660 nan 8.310 nan 0.000 0.483 1676 I N 3.143 123.791 120.570 0.130 0.000 2.336 1676 I HA 0.667 4.849 4.170 0.020 0.000 0.292 1676 I C -0.652 175.534 176.117 0.115 0.000 0.991 1676 I CA -0.590 60.788 61.300 0.130 0.000 1.227 1676 I CB 1.150 39.347 38.000 0.328 0.000 1.366 1676 I HN 0.420 nan 8.210 nan 0.000 0.466 1677 V N 8.561 128.463 119.914 -0.019 0.000 2.769 1677 V HA 0.539 4.671 4.120 0.020 0.000 0.312 1677 V C -1.576 174.489 176.094 -0.047 0.000 1.061 1677 V CA -0.444 61.888 62.300 0.053 0.000 0.931 1677 V CB 1.903 33.770 31.823 0.073 0.000 1.010 1677 V HN 0.604 nan 8.190 nan 0.000 0.433 1678 Y N 6.141 126.567 120.300 0.210 0.000 2.334 1678 Y HA 0.679 5.240 4.550 0.019 0.000 0.336 1678 Y C 0.053 176.066 175.900 0.189 0.000 0.960 1678 Y CA -0.453 57.769 58.100 0.204 0.000 1.164 1678 Y CB 1.656 40.260 38.460 0.241 0.000 1.155 1678 Y HN 0.444 nan 8.280 nan 0.000 0.478 1679 L N 3.189 124.533 121.223 0.203 0.000 2.341 1679 L HA 0.638 4.989 4.340 0.020 0.000 0.267 1679 L C -0.584 176.342 176.870 0.093 0.000 1.009 1679 L CA -0.931 53.962 54.840 0.088 0.000 0.819 1679 L CB 2.524 44.575 42.059 -0.013 0.000 1.323 1679 L HN 0.541 nan 8.230 nan 0.000 0.425 1680 E N 1.625 121.859 120.200 0.057 0.000 2.343 1680 E HA 0.563 4.925 4.350 0.020 0.000 0.270 1680 E C -1.351 175.267 176.600 0.030 0.000 0.895 1680 E CA -0.761 55.675 56.400 0.059 0.000 0.767 1680 E CB 3.246 32.994 29.700 0.080 0.000 1.248 1680 E HN 0.350 nan 8.360 nan 0.000 0.440 1681 I N 1.860 122.452 120.570 0.037 0.000 2.362 1681 I HA 0.244 4.426 4.170 0.020 0.000 0.289 1681 I C -0.692 175.442 176.117 0.029 0.000 0.994 1681 I CA -0.590 60.731 61.300 0.036 0.000 1.158 1681 I CB 1.423 39.459 38.000 0.060 0.000 1.315 1681 I HN 0.384 nan 8.210 nan 0.000 0.451 1682 D N 5.249 125.655 120.400 0.009 0.000 2.344 1682 D HA 0.268 4.919 4.640 0.020 0.000 0.239 1682 D C 0.061 176.320 176.300 -0.068 0.000 1.064 1682 D CA -0.305 53.682 54.000 -0.020 0.000 0.829 1682 D CB 1.093 41.880 40.800 -0.022 0.000 1.129 1682 D HN 0.455 nan 8.370 nan 0.000 0.506 1683 N N 1.818 120.468 118.700 -0.083 0.000 2.251 1683 N HA 0.037 4.788 4.740 0.020 0.000 0.217 1683 N C 1.622 177.006 175.510 -0.210 0.000 1.124 1683 N CA -0.225 52.740 53.050 -0.143 0.000 0.843 1683 N CB 0.624 39.059 38.487 -0.086 0.000 1.024 1683 N HN 0.378 nan 8.380 nan 0.000 0.501 1684 R N 0.201 120.581 120.500 -0.201 0.000 2.120 1684 R HA -0.054 4.298 4.340 0.020 0.000 0.234 1684 R C 1.354 177.471 176.300 -0.305 0.000 1.123 1684 R CA 1.189 57.169 56.100 -0.200 0.000 0.975 1684 R CB -0.067 30.145 30.300 -0.146 0.000 0.866 1684 R HN 0.200 nan 8.270 nan 0.000 0.446 1685 Q N 0.249 119.744 119.800 -0.508 0.000 2.349 1685 Q HA 0.018 4.370 4.340 0.020 0.000 0.209 1685 Q C 2.185 177.571 176.000 -1.023 0.000 0.920 1685 Q CA 0.797 56.091 55.803 -0.848 0.000 0.901 1685 Q CB -0.197 27.734 28.738 -1.345 0.000 1.021 1685 Q HN 0.390 nan 8.270 nan 0.000 0.519 1686 c N 0.235 118.286 118.600 -0.915 0.000 2.393 1686 c HA -0.113 4.469 4.570 0.020 0.000 0.276 1686 c C 2.641 176.554 174.090 -0.294 0.000 1.215 1686 c CA 1.260 57.245 56.329 -0.574 0.000 1.743 1686 c CB -0.980 41.334 42.510 -0.327 0.000 2.044 1686 c HN 0.324 nan 8.230 nan 0.000 0.464 1687 V N 0.215 119.981 119.914 -0.247 0.000 2.759 1687 V HA -0.155 3.976 4.120 0.020 0.000 0.256 1687 V C 2.410 178.427 176.094 -0.128 0.000 1.080 1687 V CA 2.373 64.579 62.300 -0.155 0.000 1.101 1687 V CB -0.605 31.144 31.823 -0.123 0.000 0.698 1687 V HN 0.685 nan 8.190 nan 0.000 0.477 1688 Q N 0.026 119.727 119.800 -0.166 0.000 2.084 1688 Q HA -0.081 4.271 4.340 0.020 0.000 0.202 1688 Q C 2.138 178.112 176.000 -0.043 0.000 0.978 1688 Q CA 2.310 58.047 55.803 -0.110 0.000 0.844 1688 Q CB -0.391 28.259 28.738 -0.146 0.000 0.898 1688 Q HN 0.713 nan 8.270 nan 0.000 0.426 1689 A N -1.536 121.276 122.820 -0.013 0.000 1.997 1689 A HA 0.222 4.554 4.320 0.020 0.000 0.212 1689 A C 1.110 178.713 177.584 0.032 0.000 1.178 1689 A CA 0.525 52.611 52.037 0.081 0.000 0.698 1689 A CB 0.290 19.457 19.000 0.279 0.000 0.842 1689 A HN 0.218 nan 8.150 nan 0.000 0.458 1690 S N -2.016 113.674 115.700 -0.017 0.000 2.671 1690 S HA 0.472 4.954 4.470 0.020 0.000 0.299 1690 S C 1.038 175.582 174.600 -0.094 0.000 1.116 1690 S CA 0.198 58.364 58.200 -0.057 0.000 0.912 1690 S CB 1.726 64.876 63.200 -0.083 0.000 1.130 1690 S HN 0.555 nan 8.310 nan 0.000 0.501 1691 S N 0.983 116.616 115.700 -0.112 0.000 2.483 1691 S HA 0.171 4.652 4.470 0.020 0.000 0.221 1691 S C 0.280 174.739 174.600 -0.234 0.000 1.030 1691 S CA -0.091 58.040 58.200 -0.115 0.000 0.925 1691 S CB -0.334 62.830 63.200 -0.060 0.000 0.795 1691 S HN 0.706 nan 8.310 nan 0.000 0.511 1692 Q N 1.700 121.251 119.800 -0.414 0.000 2.837 1692 Q HA 0.373 4.725 4.340 0.020 0.000 0.235 1692 Q C -0.890 174.515 176.000 -0.991 0.000 1.348 1692 Q CA -0.492 54.667 55.803 -1.074 0.000 0.990 1692 Q CB -0.333 27.828 28.738 -0.961 0.000 1.570 1692 Q HN 0.555 nan 8.270 nan 0.000 0.575 1693 c N 0.237 118.453 118.600 -0.640 0.000 3.080 1693 c HA 0.599 5.181 4.570 0.020 0.000 0.307 1693 c C -0.484 173.546 174.090 -0.099 0.000 1.311 1693 c CA -1.330 54.758 56.329 -0.401 0.000 1.533 1693 c CB 0.826 43.224 42.510 -0.186 0.000 1.970 1693 c HN 0.473 nan 8.230 nan 0.000 0.467 1694 F N 1.065 121.150 119.950 0.225 0.000 2.410 1694 F HA 0.341 4.879 4.527 0.019 0.000 0.348 1694 F C 1.492 177.360 175.800 0.113 0.000 1.106 1694 F CA -0.071 58.057 58.000 0.213 0.000 1.163 1694 F CB 0.714 39.805 39.000 0.151 0.000 1.129 1694 F HN 0.646 nan 8.300 nan 0.000 0.516 1695 Q N 0.791 120.766 119.800 0.292 0.000 2.408 1695 Q HA 0.082 4.433 4.340 0.020 0.000 0.205 1695 Q C 0.134 176.218 176.000 0.140 0.000 0.919 1695 Q CA 0.273 56.177 55.803 0.170 0.000 0.932 1695 Q CB 0.432 29.249 28.738 0.132 0.000 1.058 1695 Q HN 0.650 nan 8.270 nan 0.000 0.517 1696 S N -2.067 113.726 115.700 0.156 0.000 2.549 1696 S HA 0.615 5.097 4.470 0.020 0.000 0.280 1696 S C 0.396 175.026 174.600 0.049 0.000 1.109 1696 S CA -0.382 57.874 58.200 0.093 0.000 0.905 1696 S CB 1.782 65.026 63.200 0.075 0.000 1.081 1696 S HN 0.063 nan 8.310 nan 0.000 0.477 1697 A N 2.144 124.983 122.820 0.031 0.000 2.024 1697 A HA 0.031 4.363 4.320 0.020 0.000 0.220 1697 A C 1.996 179.541 177.584 -0.066 0.000 1.164 1697 A CA 2.242 54.272 52.037 -0.011 0.000 0.643 1697 A CB -1.549 17.465 19.000 0.023 0.000 0.806 1697 A HN 0.890 nan 8.150 nan 0.000 0.451 1698 T N 0.075 114.614 114.554 -0.025 0.000 2.821 1698 T HA -0.100 4.262 4.350 0.020 0.000 0.267 1698 T C 1.436 176.055 174.700 -0.134 0.000 1.046 1698 T CA 1.461 63.558 62.100 -0.005 0.000 1.139 1698 T CB -0.343 68.570 68.868 0.075 0.000 0.871 1698 T HN 0.506 nan 8.240 nan 0.000 0.454 1699 D N 0.744 121.032 120.400 -0.186 0.000 2.178 1699 D HA -0.031 4.621 4.640 0.020 0.000 0.202 1699 D C 2.161 177.977 176.300 -0.807 0.000 0.974 1699 D CA 0.587 54.362 54.000 -0.376 0.000 0.841 1699 D CB -0.256 40.431 40.800 -0.187 0.000 0.953 1699 D HN 0.234 nan 8.370 nan 0.000 0.478 1700 V N 1.443 120.913 119.914 -0.741 0.000 2.379 1700 V HA -0.173 3.958 4.120 0.020 0.000 0.245 1700 V C 2.550 178.375 176.094 -0.448 0.000 1.044 1700 V CA 1.625 63.501 62.300 -0.707 0.000 1.036 1700 V CB -0.620 30.994 31.823 -0.349 0.000 0.664 1700 V HN 0.161 nan 8.190 nan 0.000 0.453 1701 A N 0.065 122.635 122.820 -0.417 0.000 1.902 1701 A HA -0.108 4.224 4.320 0.020 0.000 0.217 1701 A C 2.426 179.453 177.584 -0.928 0.000 1.181 1701 A CA 1.996 53.740 52.037 -0.488 0.000 0.623 1701 A CB -0.761 18.048 19.000 -0.318 0.000 0.818 1701 A HN 0.555 nan 8.150 nan 0.000 0.443 1702 A N -1.238 120.865 122.820 -1.195 0.000 1.908 1702 A HA -0.095 4.237 4.320 0.020 0.000 0.218 1702 A C 2.060 179.162 177.584 -0.804 0.000 1.181 1702 A CA 1.602 52.871 52.037 -1.280 0.000 0.627 1702 A CB -0.739 17.799 19.000 -0.770 0.000 0.818 1702 A HN 0.643 nan 8.150 nan 0.000 0.445 1703 F N 0.503 120.035 119.950 -0.696 0.000 2.134 1703 F HA -0.157 4.382 4.527 0.020 0.000 0.299 1703 F C 1.976 177.575 175.800 -0.335 0.000 1.097 1703 F CA 1.761 59.493 58.000 -0.447 0.000 1.264 1703 F CB -0.153 38.693 39.000 -0.256 0.000 1.001 1703 F HN 0.145 nan 8.300 nan 0.000 0.479 1704 L N -0.410 120.750 121.223 -0.106 0.000 2.046 1704 L HA -0.174 4.178 4.340 0.020 0.000 0.208 1704 L C 2.779 179.501 176.870 -0.246 0.000 1.077 1704 L CA 1.357 56.138 54.840 -0.100 0.000 0.747 1704 L CB -1.589 40.408 42.059 -0.103 0.000 0.896 1704 L HN 0.325 nan 8.230 nan 0.000 0.432 1705 G N -0.504 108.063 108.800 -0.389 0.000 2.422 1705 G HA2 -0.219 3.753 3.960 0.020 0.000 0.218 1705 G HA3 -0.219 3.753 3.960 0.020 0.000 0.218 1705 G C 1.757 176.348 174.900 -0.516 0.000 1.146 1705 G CA 0.779 45.656 45.100 -0.372 0.000 0.769 1705 G HN 0.470 nan 8.290 nan 0.000 0.547 1706 A N 0.439 122.767 122.820 -0.819 0.000 1.930 1706 A HA 0.174 4.505 4.320 0.020 0.000 0.217 1706 A C 2.413 179.592 177.584 -0.676 0.000 1.175 1706 A CA 0.998 52.356 52.037 -1.132 0.000 0.627 1706 A CB -0.314 17.431 19.000 -2.092 0.000 0.815 1706 A HN 0.350 nan 8.150 nan 0.000 0.443 1707 L N -0.789 120.172 121.223 -0.436 0.000 2.017 1707 L HA -0.203 4.149 4.340 0.020 0.000 0.208 1707 L C 3.146 179.971 176.870 -0.075 0.000 1.073 1707 L CA 1.145 55.935 54.840 -0.083 0.000 0.745 1707 L CB -0.643 41.417 42.059 0.002 0.000 0.894 1707 L HN 0.443 nan 8.230 nan 0.000 0.432 1708 A N -0.363 122.382 122.820 -0.125 0.000 1.908 1708 A HA -0.224 4.107 4.320 0.020 0.000 0.218 1708 A C 2.494 180.028 177.584 -0.084 0.000 1.181 1708 A CA 2.159 54.148 52.037 -0.080 0.000 0.627 1708 A CB -0.724 18.228 19.000 -0.081 0.000 0.818 1708 A HN 0.407 nan 8.150 nan 0.000 0.445 1709 S N -0.189 115.399 115.700 -0.187 0.000 2.380 1709 S HA -0.150 4.332 4.470 0.020 0.000 0.229 1709 S C 1.421 175.975 174.600 -0.076 0.000 1.043 1709 S CA 1.728 59.802 58.200 -0.210 0.000 1.038 1709 S CB -0.398 62.429 63.200 -0.621 0.000 0.872 1709 S HN 0.514 nan 8.310 nan 0.000 0.456 1710 L N 0.549 121.739 121.223 -0.055 0.000 2.653 1710 L HA 0.317 4.668 4.340 0.020 0.000 0.231 1710 L C 1.376 178.281 176.870 0.058 0.000 1.153 1710 L CA 0.111 54.975 54.840 0.039 0.000 0.933 1710 L CB -0.395 41.723 42.059 0.099 0.000 1.175 1710 L HN 0.448 nan 8.230 nan 0.000 0.473 1711 G N 0.812 109.635 108.800 0.039 0.000 2.221 1711 G HA2 -0.317 3.655 3.960 0.020 0.000 0.265 1711 G HA3 -0.317 3.655 3.960 0.020 0.000 0.265 1711 G C 0.708 175.640 174.900 0.054 0.000 1.041 1711 G CA 0.658 45.785 45.100 0.045 0.000 0.807 1711 G HN 0.526 nan 8.290 nan 0.000 0.502 1712 S N -1.738 113.999 115.700 0.061 0.000 2.559 1712 S HA 0.404 4.886 4.470 0.020 0.000 0.226 1712 S C 0.787 175.434 174.600 0.080 0.000 1.000 1712 S CA 0.036 58.284 58.200 0.080 0.000 0.948 1712 S CB 0.683 63.951 63.200 0.112 0.000 0.870 1712 S HN 0.741 nan 8.310 nan 0.000 0.497 1713 L N 5.102 126.360 121.223 0.058 0.000 2.382 1713 L HA 0.328 4.680 4.340 0.020 0.000 0.259 1713 L C -0.177 176.726 176.870 0.055 0.000 1.291 1713 L CA -0.277 54.596 54.840 0.057 0.000 1.176 1713 L CB -0.877 41.200 42.059 0.031 0.000 1.373 1713 L HN 0.328 nan 8.230 nan 0.000 0.426 1714 N N 5.173 123.909 118.700 0.060 0.000 3.229 1714 N HA 0.162 4.914 4.740 0.020 0.000 0.275 1714 N C -0.464 175.075 175.510 0.048 0.000 1.225 1714 N CA -0.381 52.701 53.050 0.052 0.000 1.119 1714 N CB -0.099 38.419 38.487 0.050 0.000 1.392 1714 N HN 0.609 nan 8.380 nan 0.000 0.520 1715 I N -3.042 117.562 120.570 0.057 0.000 2.740 1715 I HA 0.574 4.755 4.170 0.020 0.000 0.303 1715 I C -1.993 174.175 176.117 0.085 0.000 1.044 1715 I CA -2.464 58.878 61.300 0.071 0.000 1.064 1715 I CB 2.546 40.592 38.000 0.077 0.000 1.249 1715 I HN -0.176 nan 8.210 nan 0.000 0.433 1716 P HA 0.146 nan 4.420 nan 0.000 0.255 1716 P C -0.861 176.312 177.300 -0.212 0.000 1.301 1716 P CA 0.629 63.680 63.100 -0.082 0.000 0.817 1716 P CB -0.362 31.269 31.700 -0.115 0.000 1.259 1717 Y N -0.243 120.114 120.300 0.096 0.000 2.468 1717 Y HA 0.431 4.992 4.550 0.018 0.000 0.342 1717 Y C 0.945 176.899 175.900 0.089 0.000 1.021 1717 Y CA -1.064 57.109 58.100 0.122 0.000 1.079 1717 Y CB 1.951 40.565 38.460 0.256 0.000 1.226 1717 Y HN -0.391 nan 8.280 nan 0.000 0.460 1718 K N 3.375 123.905 120.400 0.216 0.000 2.253 1718 K HA 0.455 4.787 4.320 0.020 0.000 0.277 1718 K C -1.057 175.612 176.600 0.114 0.000 1.053 1718 K CA -0.201 56.161 56.287 0.125 0.000 0.892 1718 K CB 0.760 33.303 32.500 0.071 0.000 1.102 1718 K HN 0.561 nan 8.250 nan 0.000 0.469 1719 I N 3.564 124.192 120.570 0.096 0.000 2.321 1719 I HA 0.050 4.232 4.170 0.020 0.000 0.291 1719 I C 1.154 177.277 176.117 0.010 0.000 0.998 1719 I CA -0.331 61.005 61.300 0.060 0.000 1.227 1719 I CB 1.389 39.430 38.000 0.069 0.000 1.368 1719 I HN 0.587 nan 8.210 nan 0.000 0.466 1720 E N 4.566 124.745 120.200 -0.035 0.000 2.057 1720 E HA 0.191 4.553 4.350 0.020 0.000 0.190 1720 E C 0.387 176.956 176.600 -0.052 0.000 0.969 1720 E CA 0.579 56.946 56.400 -0.055 0.000 0.812 1720 E CB 0.318 29.949 29.700 -0.115 0.000 0.777 1720 E HN 0.685 nan 8.360 nan 0.000 0.455 1721 A N 0.481 123.253 122.820 -0.080 0.000 2.435 1721 A HA 0.631 4.963 4.320 0.020 0.000 0.304 1721 A C -1.132 176.434 177.584 -0.030 0.000 1.064 1721 A CA -0.508 51.501 52.037 -0.047 0.000 0.727 1721 A CB 2.170 21.125 19.000 -0.075 0.000 1.284 1721 A HN -0.017 nan 8.150 nan 0.000 0.415 1722 V N 1.894 121.818 119.914 0.017 0.000 2.789 1722 V HA 0.774 4.906 4.120 0.020 0.000 0.311 1722 V C -1.017 175.138 176.094 0.102 0.000 1.073 1722 V CA -0.221 62.088 62.300 0.015 0.000 0.921 1722 V CB 1.953 33.754 31.823 -0.037 0.000 1.009 1722 V HN 1.187 nan 8.190 nan 0.000 0.426 1723 Q N 3.088 122.932 119.800 0.073 0.000 2.630 1723 Q HA 0.652 5.004 4.340 0.020 0.000 0.295 1723 Q C -1.465 174.584 176.000 0.082 0.000 0.944 1723 Q CA -0.767 55.114 55.803 0.131 0.000 0.766 1723 Q CB 2.038 30.831 28.738 0.092 0.000 1.471 1723 Q HN 0.520 nan 8.270 nan 0.000 0.416 1724 S N -0.461 115.305 115.700 0.110 0.000 2.513 1724 S HA 0.509 4.991 4.470 0.020 0.000 0.299 1724 S C -1.444 173.210 174.600 0.091 0.000 1.087 1724 S CA -0.374 57.877 58.200 0.085 0.000 1.012 1724 S CB 1.208 64.461 63.200 0.088 0.000 1.044 1724 S HN 0.499 nan 8.310 nan 0.000 0.485 1725 E N 1.805 122.066 120.200 0.102 0.000 2.292 1725 E HA 0.493 4.855 4.350 0.020 0.000 0.272 1725 E C -1.050 175.616 176.600 0.109 0.000 0.881 1725 E CA -0.734 55.736 56.400 0.116 0.000 0.754 1725 E CB 2.347 32.147 29.700 0.165 0.000 1.201 1725 E HN 0.624 nan 8.360 nan 0.000 0.425 1726 T N 0.000 114.607 114.554 0.088 0.000 3.816 1726 T HA 0.000 4.362 4.350 0.020 0.000 0.228 1726 T CA 0.000 62.144 62.100 0.073 0.000 1.349 1726 T CB 0.000 68.904 68.868 0.060 0.000 0.612 1726 T HN 0.000 nan 8.240 nan 0.000 0.658