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 3i08_1_C 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 PYYG 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 0.000 177.546 177.584 -0.063 0.000 1.274 1449 A CA 0.000 52.009 52.037 -0.047 0.000 0.836 1449 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 1450 c N 3.249 121.796 118.600 -0.088 0.000 2.601 1450 c HA 0.242 4.806 4.570 -0.010 0.000 0.405 1450 c C 1.560 175.608 174.090 -0.070 0.000 1.441 1450 c CA 0.431 56.700 56.329 -0.100 0.000 1.555 1450 c CB -0.802 41.635 42.510 -0.121 0.000 2.450 1450 c HN 0.846 nan 8.230 nan 0.000 0.614 1451 E N 3.430 123.593 120.200 -0.062 0.000 1.987 1451 E HA -0.054 4.290 4.350 -0.010 0.000 0.198 1451 E C 0.702 177.279 176.600 -0.039 0.000 0.968 1451 E CA 0.892 57.266 56.400 -0.043 0.000 0.867 1451 E CB -0.620 29.059 29.700 -0.036 0.000 0.819 1451 E HN 0.843 nan 8.360 nan 0.000 0.516 1452 L N 1.369 122.570 121.223 -0.035 0.000 2.453 1452 L HA 0.288 4.622 4.340 -0.010 0.000 0.272 1452 L C -2.211 174.641 176.870 -0.030 0.000 1.182 1452 L CA -1.496 53.327 54.840 -0.028 0.000 0.858 1452 L CB -0.617 41.428 42.059 -0.022 0.000 1.120 1452 L HN -0.076 nan 8.230 nan 0.000 0.474 1453 P HA 0.472 nan 4.420 nan 0.000 0.276 1453 P C 0.306 177.594 177.300 -0.019 0.000 1.252 1453 P CA 0.739 63.825 63.100 -0.024 0.000 0.802 1453 P CB 1.536 33.224 31.700 -0.020 0.000 1.035 1454 E N -1.773 118.416 120.200 -0.018 0.000 3.838 1454 E HA -0.223 4.121 4.350 -0.010 0.000 0.153 1454 E C 1.552 178.141 176.600 -0.018 0.000 0.944 1454 E CA 0.999 57.390 56.400 -0.014 0.000 2.775 1454 E CB -2.452 27.241 29.700 -0.011 0.000 1.492 1454 E HN 0.463 nan 8.360 nan 0.000 0.635 1455 c N 1.523 120.109 118.600 -0.024 0.000 2.413 1455 c HA -0.141 4.423 4.570 -0.010 0.000 0.277 1455 c C 2.693 176.760 174.090 -0.038 0.000 1.228 1455 c CA 1.724 58.033 56.329 -0.034 0.000 1.731 1455 c CB -0.811 41.671 42.510 -0.047 0.000 2.042 1455 c HN 0.765 nan 8.230 nan 0.000 0.468 1456 Q N 0.210 119.986 119.800 -0.040 0.000 2.173 1456 Q HA -0.231 4.103 4.340 -0.010 0.000 0.208 1456 Q C 2.286 178.267 176.000 -0.032 0.000 0.989 1456 Q CA 2.046 57.825 55.803 -0.040 0.000 0.872 1456 Q CB -0.434 28.283 28.738 -0.036 0.000 0.909 1456 Q HN 0.784 nan 8.270 nan 0.000 0.420 1457 E N 0.927 121.113 120.200 -0.024 0.000 2.099 1457 E HA -0.127 4.217 4.350 -0.010 0.000 0.191 1457 E C 0.765 177.356 176.600 -0.015 0.000 0.962 1457 E CA 1.428 57.817 56.400 -0.018 0.000 0.826 1457 E CB 0.044 29.735 29.700 -0.014 0.000 0.788 1457 E HN 0.420 nan 8.360 nan 0.000 0.461 1458 D N 0.778 121.170 120.400 -0.012 0.000 2.339 1458 D HA 0.162 4.796 4.640 -0.010 0.000 0.217 1458 D C 0.257 176.553 176.300 -0.006 0.000 1.050 1458 D CA 0.253 54.249 54.000 -0.006 0.000 0.856 1458 D CB 0.018 40.818 40.800 -0.000 0.000 0.922 1458 D HN 0.258 nan 8.370 nan 0.000 0.518 1459 A N 0.875 123.686 122.820 -0.016 0.000 2.524 1459 A HA 0.430 4.744 4.320 -0.010 0.000 0.271 1459 A C 1.526 179.104 177.584 -0.011 0.000 1.097 1459 A CA 0.460 52.486 52.037 -0.019 0.000 0.791 1459 A CB -1.098 17.878 19.000 -0.038 0.000 1.028 1459 A HN 0.913 nan 8.150 nan 0.000 0.518 1460 G N 2.622 111.423 108.800 0.002 0.000 2.207 1460 G HA2 -0.215 3.739 3.960 -0.010 0.000 0.216 1460 G HA3 -0.215 3.739 3.960 -0.010 0.000 0.216 1460 G C 0.294 175.201 174.900 0.012 0.000 1.053 1460 G CA 0.355 45.458 45.100 0.006 0.000 0.764 1460 G HN 1.346 nan 8.290 nan 0.000 0.495 1461 N N -0.554 118.156 118.700 0.016 0.000 2.254 1461 N HA 0.109 4.843 4.740 -0.010 0.000 0.190 1461 N C 0.421 175.945 175.510 0.023 0.000 1.107 1461 N CA 0.189 53.249 53.050 0.016 0.000 0.869 1461 N CB 0.270 38.764 38.487 0.012 0.000 0.983 1461 N HN 0.388 nan 8.380 nan 0.000 0.487 1462 K N 0.942 121.361 120.400 0.032 0.000 2.316 1462 K HA 0.503 4.817 4.320 -0.010 0.000 0.267 1462 K C -0.933 175.690 176.600 0.040 0.000 1.025 1462 K CA -0.556 55.753 56.287 0.036 0.000 0.896 1462 K CB 1.935 34.462 32.500 0.045 0.000 1.124 1462 K HN 0.066 nan 8.250 nan 0.000 0.451 1463 V N -1.403 118.533 119.914 0.037 0.000 3.147 1463 V HA 0.289 4.403 4.120 -0.010 0.000 0.299 1463 V C -0.518 175.600 176.094 0.041 0.000 1.302 1463 V CA -1.239 61.084 62.300 0.039 0.000 1.015 1463 V CB 1.786 33.630 31.823 0.034 0.000 1.086 1463 V HN 0.716 nan 8.190 nan 0.000 0.437 1464 c N 2.764 121.391 118.600 0.046 0.000 2.756 1464 c HA 0.316 4.880 4.570 -0.010 0.000 0.504 1464 c C 1.348 175.466 174.090 0.047 0.000 1.028 1464 c CA -0.128 56.233 56.329 0.053 0.000 1.167 1464 c CB -1.973 40.575 42.510 0.063 0.000 1.444 1464 c HN 0.872 nan 8.230 nan 0.000 0.577 1465 S N 2.201 117.923 115.700 0.037 0.000 3.205 1465 S HA -0.095 4.369 4.470 -0.010 0.000 0.381 1465 S C 1.094 175.715 174.600 0.036 0.000 1.122 1465 S CA -0.060 58.157 58.200 0.028 0.000 1.485 1465 S CB -0.055 63.154 63.200 0.016 0.000 1.058 1465 S HN 0.767 nan 8.310 nan 0.000 0.570 1466 L N 3.346 124.593 121.223 0.040 0.000 2.291 1466 L HA -0.107 4.226 4.340 -0.010 0.000 0.214 1466 L C 2.569 179.467 176.870 0.047 0.000 1.120 1466 L CA 0.913 55.785 54.840 0.053 0.000 0.799 1466 L CB -0.174 41.917 42.059 0.053 0.000 0.925 1466 L HN 0.703 nan 8.230 nan 0.000 0.446 1467 Q N -1.453 118.365 119.800 0.029 0.000 2.444 1467 Q HA -0.075 4.259 4.340 -0.010 0.000 0.206 1467 Q C 1.538 177.538 176.000 0.000 0.000 0.948 1467 Q CA 0.855 56.669 55.803 0.018 0.000 0.946 1467 Q CB -0.901 27.843 28.738 0.010 0.000 1.027 1467 Q HN 0.513 nan 8.270 nan 0.000 0.513 1468 c N 1.699 120.301 118.600 0.002 0.000 2.673 1468 c HA 0.234 4.798 4.570 -0.010 0.000 0.274 1468 c C 0.866 174.941 174.090 -0.024 0.000 1.276 1468 c CA -0.537 55.778 56.329 -0.024 0.000 1.701 1468 c CB -1.687 40.812 42.510 -0.018 0.000 1.836 1468 c HN 0.376 nan 8.230 nan 0.000 0.596 1469 N N 3.864 122.584 118.700 0.033 0.000 2.918 1469 N HA 0.162 4.896 4.740 -0.010 0.000 0.247 1469 N C -0.727 174.840 175.510 0.093 0.000 1.117 1469 N CA 0.179 53.311 53.050 0.136 0.000 1.005 1469 N CB -0.352 38.257 38.487 0.203 0.000 1.297 1469 N HN 0.685 nan 8.380 nan 0.000 0.513 1470 N N -0.115 118.422 118.700 -0.272 0.000 2.823 1470 N HA 0.000 4.734 4.740 -0.010 0.000 0.251 1470 N C 0.478 175.070 175.510 -1.530 0.000 1.392 1470 N CA -0.530 52.106 53.050 -0.691 0.000 0.864 1470 N CB 0.700 38.993 38.487 -0.323 0.000 1.481 1470 N HN 0.141 nan 8.380 nan 0.000 0.508 1471 H N 1.102 119.060 119.070 -1.853 0.000 2.387 1471 H HA -0.069 4.481 4.556 -0.010 0.000 0.299 1471 H C 1.568 176.279 175.328 -1.028 0.000 1.099 1471 H CA 2.328 57.274 56.048 -1.836 0.000 1.315 1471 H CB 0.137 28.776 29.762 -1.872 0.000 1.380 1471 H HN 0.720 nan 8.280 nan 0.000 0.513 1472 A N 0.307 122.774 122.820 -0.588 0.000 1.908 1472 A HA -0.156 4.158 4.320 -0.010 0.000 0.218 1472 A C 2.442 179.787 177.584 -0.399 0.000 1.181 1472 A CA 1.497 53.321 52.037 -0.355 0.000 0.627 1472 A CB -0.864 18.016 19.000 -0.200 0.000 0.818 1472 A HN 0.583 nan 8.150 nan 0.000 0.445 1473 c N -0.537 117.802 118.600 -0.435 0.000 2.525 1473 c HA 0.511 5.074 4.570 -0.010 0.000 0.313 1473 c C 1.684 175.545 174.090 -0.381 0.000 1.311 1473 c CA -0.364 55.770 56.329 -0.326 0.000 1.725 1473 c CB -1.357 41.023 42.510 -0.216 0.000 1.926 1473 c HN 1.051 nan 8.230 nan 0.000 0.595 1474 G N 0.646 109.079 108.800 -0.612 0.000 2.283 1474 G HA2 -0.311 3.643 3.960 -0.010 0.000 0.280 1474 G HA3 -0.311 3.643 3.960 -0.010 0.000 0.280 1474 G C 0.021 174.767 174.900 -0.256 0.000 1.029 1474 G CA 0.173 44.964 45.100 -0.515 0.000 0.840 1474 G HN 0.856 nan 8.290 nan 0.000 0.505 1475 W N -2.177 119.045 121.300 -0.130 0.000 5.324 1475 W HA -0.090 4.564 4.660 -0.010 0.000 0.404 1475 W C 0.708 177.206 176.519 -0.034 0.000 1.566 1475 W CA 0.711 58.025 57.345 -0.053 0.000 0.927 1475 W CB -2.142 27.322 29.460 0.007 0.000 2.757 1475 W HN 0.947 nan 8.180 nan 0.000 1.382 1476 D N -0.128 120.297 120.400 0.041 0.000 2.697 1476 D HA -0.143 4.491 4.640 -0.010 0.000 0.238 1476 D C 1.440 177.754 176.300 0.022 0.000 1.152 1476 D CA 2.946 56.960 54.000 0.023 0.000 0.666 1476 D CB -0.994 39.838 40.800 0.054 0.000 1.037 1476 D HN 1.332 nan 8.370 nan 0.000 0.423 1477 G N -0.574 108.217 108.800 -0.015 0.000 2.186 1477 G HA2 -0.071 3.883 3.960 -0.010 0.000 0.266 1477 G HA3 -0.071 3.883 3.960 -0.010 0.000 0.266 1477 G C 1.444 176.355 174.900 0.018 0.000 0.982 1477 G CA 1.007 46.096 45.100 -0.018 0.000 0.670 1477 G HN 1.816 nan 8.290 nan 0.000 0.533 1478 G N -1.216 107.632 108.800 0.079 0.000 2.184 1478 G HA2 -0.201 3.753 3.960 -0.010 0.000 0.206 1478 G HA3 -0.201 3.753 3.960 -0.010 0.000 0.206 1478 G C 0.712 175.670 174.900 0.097 0.000 0.995 1478 G CA 0.814 45.978 45.100 0.107 0.000 0.651 1478 G HN 0.534 nan 8.290 nan 0.000 0.511 1479 D N 0.000 120.449 120.400 0.080 0.000 2.182 1479 D HA -0.046 4.588 4.640 -0.010 0.000 0.201 1479 D C 2.125 178.476 176.300 0.084 0.000 0.986 1479 D CA 1.535 55.577 54.000 0.070 0.000 0.847 1479 D CB -0.247 40.587 40.800 0.057 0.000 0.942 1479 D HN 0.482 nan 8.370 nan 0.000 0.467 1480 c N 0.145 118.817 118.600 0.121 0.000 2.696 1480 c HA 0.151 4.715 4.570 -0.010 0.000 0.264 1480 c C 1.402 175.547 174.090 0.091 0.000 1.288 1480 c CA 0.200 56.604 56.329 0.125 0.000 1.717 1480 c CB -0.659 41.964 42.510 0.188 0.000 1.893 1480 c HN 0.263 nan 8.230 nan 0.000 0.577 1481 S N -0.227 115.527 115.700 0.090 0.000 2.558 1481 S HA 0.441 4.905 4.470 -0.010 0.000 0.238 1481 S C 0.316 174.950 174.600 0.056 0.000 1.183 1481 S CA -0.271 57.947 58.200 0.031 0.000 1.185 1481 S CB -0.689 62.522 63.200 0.019 0.000 1.003 1481 S HN 0.444 nan 8.310 nan 0.000 0.478 1482 L N 0.863 122.114 121.223 0.046 0.000 3.843 1482 L HA -0.331 4.003 4.340 -0.010 0.000 0.411 1482 L C 0.322 177.236 176.870 0.074 0.000 1.205 1482 L CA 0.602 55.467 54.840 0.041 0.000 0.945 1482 L CB -2.736 39.328 42.059 0.007 0.000 1.929 1482 L HN 0.807 nan 8.230 nan 0.000 0.934 1483 N N -2.677 116.074 118.700 0.084 0.000 2.741 1483 N HA -0.246 4.488 4.740 -0.010 0.000 0.251 1483 N C -0.054 175.516 175.510 0.100 0.000 1.112 1483 N CA 0.888 53.983 53.050 0.075 0.000 0.750 1483 N CB -0.745 37.773 38.487 0.052 0.000 1.119 1483 N HN 0.494 nan 8.380 nan 0.000 0.561 1484 F N 1.681 121.616 119.950 -0.025 0.000 2.420 1484 F HA 0.411 4.932 4.527 -0.010 0.000 0.342 1484 F C 0.185 175.972 175.800 -0.021 0.000 1.113 1484 F CA -0.804 57.173 58.000 -0.039 0.000 1.059 1484 F CB 0.746 39.700 39.000 -0.076 0.000 1.128 1484 F HN -0.091 nan 8.300 nan 0.000 0.475 1485 N N 4.794 123.179 118.700 -0.525 0.000 2.419 1485 N HA 0.237 4.971 4.740 -0.010 0.000 0.264 1485 N C -1.705 173.690 175.510 -0.192 0.000 1.031 1485 N CA -0.429 52.457 53.050 -0.272 0.000 0.951 1485 N CB 0.426 38.759 38.487 -0.257 0.000 1.101 1485 N HN 0.590 nan 8.380 nan 0.000 0.488 1486 D N 1.494 121.951 120.400 0.095 0.000 3.205 1486 D HA -0.129 4.505 4.640 -0.010 0.000 0.227 1486 D C -1.970 174.477 176.300 0.246 0.000 1.171 1486 D CA -0.164 53.974 54.000 0.231 0.000 0.929 1486 D CB -0.367 40.482 40.800 0.081 0.000 0.900 1486 D HN 0.448 nan 8.370 nan 0.000 0.404 1487 P HA -0.168 nan 4.420 nan 0.000 0.219 1487 P C 0.579 177.764 177.300 -0.191 0.000 1.146 1487 P CA 0.937 64.001 63.100 -0.060 0.000 0.808 1487 P CB 0.168 31.432 31.700 -0.727 0.000 0.779 1488 W N 0.942 122.322 121.300 0.133 0.000 3.447 1488 W HA 0.125 4.780 4.660 -0.010 0.000 0.348 1488 W C 1.412 178.036 176.519 0.175 0.000 1.220 1488 W CA 0.158 57.610 57.345 0.178 0.000 1.809 1488 W CB -0.441 29.238 29.460 0.364 0.000 1.040 1488 W HN 0.224 nan 8.180 nan 0.000 0.735 1489 K N 0.492 121.046 120.400 0.257 0.000 2.147 1489 K HA -0.167 4.147 4.320 -0.010 0.000 0.205 1489 K C 0.483 177.169 176.600 0.144 0.000 1.049 1489 K CA 1.307 57.699 56.287 0.174 0.000 0.936 1489 K CB -0.520 32.028 32.500 0.081 0.000 0.722 1489 K HN 0.106 nan 8.250 nan 0.000 0.446 1490 N N 0.315 119.084 118.700 0.115 0.000 2.376 1490 N HA 0.106 4.840 4.740 -0.010 0.000 0.249 1490 N C -1.173 174.396 175.510 0.099 0.000 1.140 1490 N CA -0.495 52.604 53.050 0.082 0.000 0.870 1490 N CB 0.745 39.254 38.487 0.035 0.000 1.124 1490 N HN 0.188 nan 8.380 nan 0.000 0.505 1491 c N 0.705 119.415 118.600 0.182 0.000 2.456 1491 c HA 0.373 4.937 4.570 -0.010 0.000 0.325 1491 c C 0.378 174.587 174.090 0.199 0.000 1.217 1491 c CA -0.496 55.958 56.329 0.208 0.000 1.687 1491 c CB 0.323 43.056 42.510 0.371 0.000 2.270 1491 c HN 0.355 nan 8.230 nan 0.000 0.499 1492 T N 5.481 120.118 114.554 0.138 0.000 2.793 1492 T HA 0.007 4.351 4.350 -0.010 0.000 0.289 1492 T C 1.197 175.978 174.700 0.134 0.000 0.956 1492 T CA 0.359 62.527 62.100 0.112 0.000 1.177 1492 T CB 0.622 69.530 68.868 0.068 0.000 0.897 1492 T HN 0.798 nan 8.240 nan 0.000 0.533 1493 Q N 2.107 122.005 119.800 0.163 0.000 2.170 1493 Q HA -0.120 4.214 4.340 -0.010 0.000 0.203 1493 Q C 2.427 178.481 176.000 0.090 0.000 0.976 1493 Q CA 1.437 57.370 55.803 0.216 0.000 0.858 1493 Q CB -0.119 28.756 28.738 0.227 0.000 0.907 1493 Q HN 0.804 nan 8.270 nan 0.000 0.433 1494 S N 1.036 116.763 115.700 0.045 0.000 2.402 1494 S HA -0.166 4.298 4.470 -0.010 0.000 0.233 1494 S C 1.792 176.348 174.600 -0.073 0.000 1.030 1494 S CA 0.995 59.191 58.200 -0.007 0.000 1.003 1494 S CB -0.187 63.016 63.200 0.005 0.000 0.813 1494 S HN 0.186 nan 8.310 nan 0.000 0.477 1495 L N 0.740 121.913 121.223 -0.082 0.000 2.156 1495 L HA 0.080 4.414 4.340 -0.010 0.000 0.208 1495 L C 0.920 177.646 176.870 -0.239 0.000 1.095 1495 L CA 1.047 55.826 54.840 -0.102 0.000 0.770 1495 L CB -1.083 40.952 42.059 -0.040 0.000 0.914 1495 L HN 0.308 nan 8.230 nan 0.000 0.439 1496 Q N -2.006 117.432 119.800 -0.603 0.000 2.461 1496 Q HA -0.258 4.076 4.340 -0.010 0.000 0.298 1496 Q C 1.081 176.239 176.000 -1.404 0.000 1.399 1496 Q CA 0.391 55.220 55.803 -1.623 0.000 0.778 1496 Q CB -2.249 25.800 28.738 -1.148 0.000 1.130 1496 Q HN 0.460 nan 8.270 nan 0.000 0.407 1497 c N -0.798 117.327 118.600 -0.792 0.000 2.449 1497 c HA -0.106 4.458 4.570 -0.010 0.000 0.283 1497 c C 2.061 176.000 174.090 -0.251 0.000 1.453 1497 c CA 0.810 57.028 56.329 -0.185 0.000 1.779 1497 c CB -1.198 41.424 42.510 0.187 0.000 1.779 1497 c HN 0.902 nan 8.230 nan 0.000 0.546 1498 W N 1.499 122.387 121.300 -0.686 0.000 2.467 1498 W HA 0.033 4.687 4.660 -0.010 0.000 0.275 1498 W C 1.856 178.129 176.519 -0.410 0.000 1.239 1498 W CA 0.561 57.363 57.345 -0.904 0.000 1.266 1498 W CB -0.926 27.674 29.460 -1.432 0.000 1.112 1498 W HN 0.055 nan 8.180 nan 0.000 0.576 1499 K N 0.146 120.014 120.400 -0.888 0.000 2.281 1499 K HA -0.156 4.158 4.320 -0.010 0.000 0.203 1499 K C 0.820 176.992 176.600 -0.713 0.000 1.046 1499 K CA 1.668 57.414 56.287 -0.901 0.000 0.938 1499 K CB -0.492 31.080 32.500 -1.546 0.000 0.737 1499 K HN 0.439 nan 8.250 nan 0.000 0.458 1500 Y N -1.766 118.525 120.300 -0.014 0.000 2.499 1500 Y HA 0.200 4.744 4.550 -0.010 0.000 0.253 1500 Y C 0.469 176.448 175.900 0.132 0.000 1.105 1500 Y CA -1.262 56.866 58.100 0.047 0.000 1.240 1500 Y CB -0.026 38.433 38.460 -0.002 0.000 1.289 1500 Y HN -0.144 nan 8.280 nan 0.000 0.534 1501 F N 2.604 122.657 119.950 0.173 0.000 2.579 1501 F HA -0.025 4.496 4.527 -0.010 0.000 0.397 1501 F C 1.418 177.306 175.800 0.146 0.000 1.027 1501 F CA 0.826 58.954 58.000 0.214 0.000 1.217 1501 F CB 0.514 39.748 39.000 0.390 0.000 0.986 1501 F HN 0.082 nan 8.300 nan 0.000 0.551 1502 S N 3.258 118.613 115.700 -0.575 0.000 3.559 1502 S HA -0.260 4.204 4.470 -0.010 0.000 0.369 1502 S C 0.337 174.853 174.600 -0.139 0.000 0.987 1502 S CA 1.032 58.935 58.200 -0.496 0.000 1.187 1502 S CB -1.377 61.342 63.200 -0.802 0.000 0.914 1502 S HN 0.921 nan 8.310 nan 0.000 0.480 1503 D N -0.890 119.498 120.400 -0.019 0.000 2.402 1503 D HA 0.432 5.066 4.640 -0.010 0.000 0.216 1503 D C 1.556 177.898 176.300 0.071 0.000 1.128 1503 D CA 0.791 54.825 54.000 0.055 0.000 0.833 1503 D CB -0.221 40.653 40.800 0.123 0.000 0.971 1503 D HN 0.819 nan 8.370 nan 0.000 0.503 1504 G N 0.370 109.199 108.800 0.048 0.000 2.812 1504 G HA2 -0.329 3.625 3.960 -0.010 0.000 0.219 1504 G HA3 -0.329 3.625 3.960 -0.010 0.000 0.219 1504 G C 0.152 175.119 174.900 0.111 0.000 1.275 1504 G CA 0.224 45.365 45.100 0.068 0.000 0.769 1504 G HN 0.722 nan 8.290 nan 0.000 0.527 1505 H N 1.199 120.283 119.070 0.023 0.000 2.652 1505 H HA 0.543 5.093 4.556 -0.010 0.000 0.349 1505 H C 0.657 175.995 175.328 0.016 0.000 1.099 1505 H CA -0.054 56.004 56.048 0.016 0.000 1.417 1505 H CB 0.829 30.600 29.762 0.014 0.000 1.457 1505 H HN 0.634 nan 8.280 nan 0.000 0.568 1506 c N 6.940 125.286 118.600 -0.424 0.000 2.373 1506 c HA 0.308 4.872 4.570 -0.010 0.000 0.354 1506 c C -0.949 172.803 174.090 -0.563 0.000 1.249 1506 c CA -0.661 55.459 56.329 -0.349 0.000 1.784 1506 c CB -1.405 41.008 42.510 -0.161 0.000 2.408 1506 c HN 0.789 nan 8.230 nan 0.000 0.542 1507 D N 5.131 125.331 120.400 -0.335 0.000 2.453 1507 D HA 0.130 4.764 4.640 -0.010 0.000 0.238 1507 D C 0.756 176.977 176.300 -0.131 0.000 1.088 1507 D CA -0.033 53.799 54.000 -0.280 0.000 0.854 1507 D CB 1.649 42.273 40.800 -0.293 0.000 1.076 1507 D HN 0.749 nan 8.370 nan 0.000 0.533 1508 S N 2.292 117.930 115.700 -0.103 0.000 2.470 1508 S HA -0.191 4.273 4.470 -0.010 0.000 0.225 1508 S C 1.497 176.091 174.600 -0.010 0.000 1.006 1508 S CA 0.396 58.576 58.200 -0.033 0.000 0.934 1508 S CB 0.025 63.213 63.200 -0.021 0.000 0.778 1508 S HN 0.235 nan 8.310 nan 0.000 0.517 1509 Q N 0.828 120.606 119.800 -0.036 0.000 2.248 1509 Q HA 0.010 4.344 4.340 -0.010 0.000 0.208 1509 Q C 1.920 177.926 176.000 0.011 0.000 0.984 1509 Q CA 1.580 57.372 55.803 -0.019 0.000 0.875 1509 Q CB -1.265 27.445 28.738 -0.046 0.000 0.910 1509 Q HN 0.660 nan 8.270 nan 0.000 0.433 1510 c N 0.632 119.244 118.600 0.019 0.000 2.697 1510 c HA 0.181 4.745 4.570 -0.010 0.000 0.267 1510 c C 0.817 174.965 174.090 0.095 0.000 1.278 1510 c CA -0.774 55.602 56.329 0.079 0.000 1.708 1510 c CB -1.337 41.247 42.510 0.124 0.000 1.860 1510 c HN 0.425 nan 8.230 nan 0.000 0.589 1511 N N 2.007 120.757 118.700 0.085 0.000 2.602 1511 N HA 0.277 5.011 4.740 -0.010 0.000 0.238 1511 N C -0.381 175.224 175.510 0.158 0.000 1.084 1511 N CA 0.452 53.589 53.050 0.145 0.000 0.952 1511 N CB 0.169 38.743 38.487 0.145 0.000 1.244 1511 N HN 0.550 nan 8.380 nan 0.000 0.512 1512 S N 1.021 116.750 115.700 0.047 0.000 2.615 1512 S HA 0.574 5.038 4.470 -0.010 0.000 0.268 1512 S C 0.716 174.916 174.600 -0.666 0.000 1.146 1512 S CA -0.345 57.797 58.200 -0.096 0.000 0.818 1512 S CB 0.386 63.567 63.200 -0.031 0.000 1.111 1512 S HN 0.298 nan 8.310 nan 0.000 0.465 1513 A N 1.092 123.460 122.820 -0.753 0.000 1.940 1513 A HA 0.186 4.500 4.320 -0.010 0.000 0.219 1513 A C 2.027 179.298 177.584 -0.523 0.000 1.176 1513 A CA 2.159 53.630 52.037 -0.942 0.000 0.631 1513 A CB -1.628 17.167 19.000 -0.342 0.000 0.814 1513 A HN 1.603 nan 8.150 nan 0.000 0.446 1514 G N -2.026 106.608 108.800 -0.277 0.000 2.572 1514 G HA2 -0.023 3.931 3.960 -0.010 0.000 0.216 1514 G HA3 -0.023 3.931 3.960 -0.010 0.000 0.216 1514 G C 0.961 175.794 174.900 -0.112 0.000 1.133 1514 G CA 1.175 46.186 45.100 -0.148 0.000 0.791 1514 G HN 0.521 nan 8.290 nan 0.000 0.538 1515 c N 0.967 119.492 118.600 -0.124 0.000 2.668 1515 c HA 0.433 4.997 4.570 -0.010 0.000 0.301 1515 c C 0.913 174.970 174.090 -0.054 0.000 1.351 1515 c CA -0.926 55.418 56.329 0.025 0.000 1.757 1515 c CB -1.627 40.950 42.510 0.112 0.000 2.179 1515 c HN 0.509 nan 8.230 nan 0.000 0.586 1516 L N -0.795 120.242 121.223 -0.310 0.000 3.678 1516 L HA -0.251 4.083 4.340 -0.010 0.000 0.425 1516 L C 0.202 176.991 176.870 -0.136 0.000 1.240 1516 L CA -0.106 54.536 54.840 -0.329 0.000 0.876 1516 L CB -2.640 39.219 42.059 -0.333 0.000 1.766 1516 L HN 0.362 nan 8.230 nan 0.000 0.917 1517 F N -0.950 118.968 119.950 -0.053 0.000 3.056 1517 F HA -0.268 4.253 4.527 -0.010 0.000 0.266 1517 F C 1.367 177.121 175.800 -0.076 0.000 0.957 1517 F CA 1.558 59.512 58.000 -0.076 0.000 0.894 1517 F CB -1.987 36.913 39.000 -0.166 0.000 0.832 1517 F HN 0.667 nan 8.300 nan 0.000 0.745 1518 D N 0.009 120.513 120.400 0.174 0.000 2.860 1518 D HA -0.183 4.451 4.640 -0.010 0.000 0.229 1518 D C 1.258 177.514 176.300 -0.075 0.000 1.169 1518 D CA 2.221 56.316 54.000 0.160 0.000 0.737 1518 D CB -1.110 39.748 40.800 0.097 0.000 1.080 1518 D HN 1.516 nan 8.370 nan 0.000 0.424 1519 G N -0.441 108.221 108.800 -0.229 0.000 2.305 1519 G HA2 -0.281 3.673 3.960 -0.010 0.000 0.287 1519 G HA3 -0.281 3.673 3.960 -0.010 0.000 0.287 1519 G C 0.724 175.380 174.900 -0.406 0.000 1.036 1519 G CA 0.170 44.831 45.100 -0.731 0.000 0.887 1519 G HN 0.813 nan 8.290 nan 0.000 0.505 1520 F N -2.025 117.874 119.950 -0.084 0.000 3.069 1520 F HA -0.205 4.316 4.527 -0.010 0.000 0.285 1520 F C 1.354 177.121 175.800 -0.056 0.000 0.827 1520 F CA 0.694 58.637 58.000 -0.095 0.000 1.108 1520 F CB -1.963 36.877 39.000 -0.267 0.000 1.252 1520 F HN 0.351 nan 8.300 nan 0.000 0.483 1521 D N -1.030 119.410 120.400 0.066 0.000 2.264 1521 D HA -0.046 4.588 4.640 -0.010 0.000 0.208 1521 D C 1.826 178.153 176.300 0.045 0.000 0.966 1521 D CA 1.448 55.469 54.000 0.035 0.000 0.864 1521 D CB -0.148 40.644 40.800 -0.014 0.000 0.933 1521 D HN 0.523 nan 8.370 nan 0.000 0.499 1522 c N 0.165 118.809 118.600 0.073 0.000 2.791 1522 c HA 0.157 4.721 4.570 -0.010 0.000 0.270 1522 c C 1.087 175.223 174.090 0.077 0.000 1.257 1522 c CA -0.770 55.594 56.329 0.057 0.000 1.699 1522 c CB -1.011 41.533 42.510 0.056 0.000 1.904 1522 c HN 0.119 nan 8.230 nan 0.000 0.603 1523 Q N 3.222 123.091 119.800 0.115 0.000 2.385 1523 Q HA -0.047 4.287 4.340 -0.010 0.000 0.273 1523 Q C 0.734 176.757 176.000 0.038 0.000 1.281 1523 Q CA 0.457 56.308 55.803 0.081 0.000 0.952 1523 Q CB 0.053 28.851 28.738 0.099 0.000 1.419 1523 Q HN 0.520 nan 8.270 nan 0.000 0.472 1524 R N 3.226 123.741 120.500 0.025 0.000 2.763 1524 R HA -0.048 4.285 4.340 -0.010 0.000 0.348 1524 R C -0.255 176.044 176.300 -0.002 0.000 0.826 1524 R CA 0.744 56.852 56.100 0.012 0.000 1.109 1524 R CB -1.315 28.991 30.300 0.010 0.000 0.889 1524 R HN 0.595 nan 8.270 nan 0.000 0.402 1525 A N 2.496 125.316 122.820 -0.002 0.000 1.700 1525 A HA -0.095 4.219 4.320 -0.010 0.000 0.334 1525 A C 1.355 178.918 177.584 -0.035 0.000 0.978 1525 A CA 1.462 53.491 52.037 -0.014 0.000 1.490 1525 A CB -0.893 18.099 19.000 -0.013 0.000 0.700 1525 A HN 0.974 nan 8.150 nan 0.000 0.210 1526 E N 1.360 121.530 120.200 -0.050 0.000 2.083 1526 E HA 0.459 4.803 4.350 -0.010 0.000 0.193 1526 E C 2.049 178.584 176.600 -0.109 0.000 0.950 1526 E CA 1.418 57.760 56.400 -0.095 0.000 0.849 1526 E CB -0.913 28.703 29.700 -0.139 0.000 0.827 1526 E HN 2.827 nan 8.360 nan 0.000 0.465 1527 G N -0.636 108.102 108.800 -0.104 0.000 2.610 1527 G HA2 -0.079 3.875 3.960 -0.010 0.000 0.304 1527 G HA3 -0.079 3.875 3.960 -0.010 0.000 0.304 1527 G C -0.468 174.345 174.900 -0.146 0.000 1.309 1527 G CA -0.099 44.940 45.100 -0.101 0.000 0.906 1527 G HN 0.510 nan 8.290 nan 0.000 0.521 1528 Q N -1.187 118.541 119.800 -0.120 0.000 2.256 1528 Q HA 0.431 4.765 4.340 -0.010 0.000 0.232 1528 Q C 0.806 176.723 176.000 -0.138 0.000 0.965 1528 Q CA -0.233 55.491 55.803 -0.131 0.000 0.908 1528 Q CB 1.716 30.400 28.738 -0.091 0.000 1.209 1528 Q HN 0.940 nan 8.270 nan 0.000 0.489 1529 c N 2.647 121.165 118.600 -0.138 0.000 2.642 1529 c HA -0.014 4.550 4.570 -0.010 0.000 0.420 1529 c C 0.877 174.907 174.090 -0.100 0.000 1.349 1529 c CA -0.379 55.884 56.329 -0.111 0.000 1.821 1529 c CB -0.754 41.707 42.510 -0.082 0.000 2.637 1529 c HN 0.691 nan 8.230 nan 0.000 0.605 1530 N N 5.869 124.500 118.700 -0.115 0.000 2.365 1530 N HA 0.027 4.761 4.740 -0.010 0.000 0.265 1530 N C -1.492 173.897 175.510 -0.202 0.000 1.288 1530 N CA -0.784 52.136 53.050 -0.217 0.000 0.869 1530 N CB 1.095 39.338 38.487 -0.407 0.000 1.071 1530 N HN 0.493 nan 8.380 nan 0.000 0.480 1531 P HA -0.099 nan 4.420 nan 0.000 0.219 1531 P C 1.513 178.750 177.300 -0.106 0.000 1.150 1531 P CA 0.490 63.526 63.100 -0.105 0.000 0.814 1531 P CB 0.222 31.868 31.700 -0.089 0.000 0.787 1532 L N -1.785 119.306 121.223 -0.221 0.000 2.265 1532 L HA -0.108 4.226 4.340 -0.010 0.000 0.215 1532 L C 1.512 178.358 176.870 -0.041 0.000 1.117 1532 L CA 1.744 56.461 54.840 -0.204 0.000 0.782 1532 L CB -0.835 41.016 42.059 -0.347 0.000 0.914 1532 L HN 0.041 nan 8.230 nan 0.000 0.441 1533 Y N -3.021 117.275 120.300 -0.006 0.000 2.445 1533 Y HA 0.098 4.642 4.550 -0.010 0.000 0.247 1533 Y C 1.848 177.789 175.900 0.067 0.000 1.129 1533 Y CA -0.126 57.984 58.100 0.017 0.000 1.251 1533 Y CB 0.032 38.478 38.460 -0.023 0.000 1.176 1533 Y HN 0.140 nan 8.280 nan 0.000 0.522 1534 D N 1.172 121.658 120.400 0.143 0.000 2.158 1534 D HA -0.236 4.398 4.640 -0.010 0.000 0.197 1534 D C 2.144 178.518 176.300 0.123 0.000 0.995 1534 D CA 1.502 55.563 54.000 0.103 0.000 0.846 1534 D CB 0.197 41.016 40.800 0.030 0.000 0.941 1534 D HN 0.165 nan 8.370 nan 0.000 0.456 1535 Q N -0.841 119.038 119.800 0.131 0.000 2.050 1535 Q HA -0.189 4.145 4.340 -0.010 0.000 0.202 1535 Q C 1.918 178.025 176.000 0.179 0.000 0.980 1535 Q CA 1.520 57.395 55.803 0.120 0.000 0.840 1535 Q CB -0.906 27.894 28.738 0.104 0.000 0.898 1535 Q HN 0.594 nan 8.270 nan 0.000 0.424 1536 Y N -0.736 119.640 120.300 0.126 0.000 2.256 1536 Y HA -0.267 4.276 4.550 -0.011 0.000 0.288 1536 Y C 2.099 178.141 175.900 0.236 0.000 1.155 1536 Y CA 1.786 59.986 58.100 0.166 0.000 1.203 1536 Y CB -0.280 38.197 38.460 0.029 0.000 0.980 1536 Y HN 0.270 nan 8.280 nan 0.000 0.530 1537 c N 0.134 118.923 118.600 0.316 0.000 2.505 1537 c HA -0.046 4.518 4.570 -0.010 0.000 0.279 1537 c C 2.669 176.867 174.090 0.181 0.000 1.316 1537 c CA 0.947 57.433 56.329 0.262 0.000 1.720 1537 c CB -0.833 41.833 42.510 0.261 0.000 2.050 1537 c HN 0.560 nan 8.230 nan 0.000 0.493 1538 K N 0.968 121.432 120.400 0.108 0.000 2.059 1538 K HA -0.236 4.078 4.320 -0.010 0.000 0.212 1538 K C 1.085 177.719 176.600 0.057 0.000 1.050 1538 K CA 2.267 58.585 56.287 0.050 0.000 0.927 1538 K CB -0.236 32.267 32.500 0.005 0.000 0.714 1538 K HN 0.422 nan 8.250 nan 0.000 0.447 1539 D N -0.856 119.546 120.400 0.003 0.000 2.347 1539 D HA -0.057 4.577 4.640 -0.010 0.000 0.215 1539 D C 0.911 176.999 176.300 -0.354 0.000 0.976 1539 D CA 0.853 54.763 54.000 -0.151 0.000 0.884 1539 D CB 0.111 40.780 40.800 -0.219 0.000 0.915 1539 D HN 0.420 nan 8.370 nan 0.000 0.526 1540 H N -1.296 117.682 119.070 -0.154 0.000 2.784 1540 H HA 0.091 4.641 4.556 -0.010 0.000 0.273 1540 H C -0.137 175.144 175.328 -0.079 0.000 1.112 1540 H CA -0.497 55.439 56.048 -0.186 0.000 1.162 1540 H CB 0.421 29.953 29.762 -0.385 0.000 1.586 1540 H HN 0.061 nan 8.280 nan 0.000 0.548 1541 F N 2.316 122.217 119.950 -0.080 0.000 2.541 1541 F HA 0.077 4.599 4.527 -0.009 0.000 0.378 1541 F C 1.198 176.856 175.800 -0.235 0.000 1.068 1541 F CA 0.461 58.411 58.000 -0.083 0.000 1.199 1541 F CB 0.581 39.569 39.000 -0.021 0.000 1.091 1541 F HN -0.034 nan 8.300 nan 0.000 0.555 1542 S N 3.395 118.620 115.700 -0.791 0.000 3.587 1542 S HA -0.239 4.225 4.470 -0.010 0.000 0.337 1542 S C 0.735 174.918 174.600 -0.696 0.000 1.119 1542 S CA 1.034 58.765 58.200 -0.782 0.000 0.976 1542 S CB -1.385 61.286 63.200 -0.882 0.000 0.922 1542 S HN 0.913 nan 8.310 nan 0.000 0.503 1543 D N 0.196 120.286 120.400 -0.516 0.000 2.328 1543 D HA 0.313 4.947 4.640 -0.010 0.000 0.226 1543 D C 1.365 177.352 176.300 -0.521 0.000 1.066 1543 D CA 0.831 54.543 54.000 -0.481 0.000 0.861 1543 D CB -0.827 39.797 40.800 -0.293 0.000 0.912 1543 D HN 0.924 nan 8.370 nan 0.000 0.521 1544 G N 0.326 108.865 108.800 -0.436 0.000 2.153 1544 G HA2 -0.243 3.710 3.960 -0.010 0.000 0.252 1544 G HA3 -0.243 3.710 3.960 -0.010 0.000 0.252 1544 G C -0.283 174.337 174.900 -0.466 0.000 0.994 1544 G CA 0.179 45.032 45.100 -0.413 0.000 0.698 1544 G HN 0.575 nan 8.290 nan 0.000 0.521 1545 H N -1.363 117.659 119.070 -0.080 0.000 2.717 1545 H HA 0.543 5.092 4.556 -0.011 0.000 0.366 1545 H C 0.077 175.384 175.328 -0.036 0.000 1.132 1545 H CA -0.624 55.398 56.048 -0.044 0.000 1.180 1545 H CB 1.328 31.081 29.762 -0.015 0.000 1.678 1545 H HN 0.354 nan 8.280 nan 0.000 0.537 1546 c N 3.828 122.495 118.600 0.111 0.000 2.373 1546 c HA 0.249 4.813 4.570 -0.010 0.000 0.354 1546 c C -0.247 173.879 174.090 0.060 0.000 1.249 1546 c CA -0.410 55.950 56.329 0.051 0.000 1.784 1546 c CB -1.336 41.187 42.510 0.020 0.000 2.408 1546 c HN 0.597 nan 8.230 nan 0.000 0.542 1547 D N 6.326 126.767 120.400 0.068 0.000 2.479 1547 D HA 0.065 4.699 4.640 -0.010 0.000 0.247 1547 D C 0.825 177.146 176.300 0.034 0.000 1.119 1547 D CA -0.238 53.804 54.000 0.070 0.000 0.922 1547 D CB 1.207 42.108 40.800 0.170 0.000 1.014 1547 D HN 0.651 nan 8.370 nan 0.000 0.510 1548 Q N 1.329 121.132 119.800 0.006 0.000 2.182 1548 Q HA -0.171 4.163 4.340 -0.010 0.000 0.213 1548 Q C 2.069 178.054 176.000 -0.025 0.000 1.000 1548 Q CA 1.464 57.265 55.803 -0.004 0.000 0.889 1548 Q CB -0.577 28.152 28.738 -0.016 0.000 0.932 1548 Q HN 0.627 nan 8.270 nan 0.000 0.415 1549 G N -0.981 107.777 108.800 -0.071 0.000 2.537 1549 G HA2 -0.211 3.743 3.960 -0.010 0.000 0.220 1549 G HA3 -0.211 3.743 3.960 -0.010 0.000 0.220 1549 G C 1.251 176.116 174.900 -0.059 0.000 1.111 1549 G CA 1.017 46.045 45.100 -0.120 0.000 0.748 1549 G HN 0.429 nan 8.290 nan 0.000 0.564 1550 c N -0.664 117.934 118.600 -0.003 0.000 3.642 1550 c HA 0.287 4.851 4.570 -0.010 0.000 0.305 1550 c C 0.990 175.091 174.090 0.018 0.000 1.492 1550 c CA -0.990 55.362 56.329 0.038 0.000 1.809 1550 c CB -0.628 41.958 42.510 0.126 0.000 2.639 1550 c HN 0.459 nan 8.230 nan 0.000 0.672 1551 N N 2.182 120.892 118.700 0.017 0.000 3.188 1551 N HA 0.211 4.945 4.740 -0.010 0.000 0.279 1551 N C -0.255 175.247 175.510 -0.014 0.000 1.213 1551 N CA 0.404 53.489 53.050 0.058 0.000 1.138 1551 N CB 0.037 38.576 38.487 0.087 0.000 1.417 1551 N HN 0.522 nan 8.380 nan 0.000 0.526 1552 S N -0.341 115.215 115.700 -0.240 0.000 2.579 1552 S HA 0.672 5.136 4.470 -0.010 0.000 0.272 1552 S C 0.904 174.872 174.600 -1.055 0.000 1.141 1552 S CA -0.426 57.507 58.200 -0.445 0.000 0.843 1552 S CB 1.046 64.099 63.200 -0.245 0.000 1.122 1552 S HN 0.223 nan 8.310 nan 0.000 0.468 1553 A N 1.411 123.504 122.820 -1.211 0.000 1.908 1553 A HA -0.119 4.195 4.320 -0.010 0.000 0.218 1553 A C 1.822 178.795 177.584 -1.017 0.000 1.181 1553 A CA 1.942 52.966 52.037 -1.688 0.000 0.627 1553 A CB -1.288 17.273 19.000 -0.731 0.000 0.818 1553 A HN 1.047 nan 8.150 nan 0.000 0.445 1554 E N -1.347 118.494 120.200 -0.598 0.000 2.409 1554 E HA -0.070 4.274 4.350 -0.010 0.000 0.198 1554 E C 0.884 177.276 176.600 -0.347 0.000 1.024 1554 E CA 1.001 57.149 56.400 -0.421 0.000 0.861 1554 E CB -0.493 29.041 29.700 -0.278 0.000 0.788 1554 E HN 0.505 nan 8.360 nan 0.000 0.521 1555 c N 1.019 119.404 118.600 -0.358 0.000 2.863 1555 c HA 0.315 4.879 4.570 -0.010 0.000 0.284 1555 c C -0.169 173.845 174.090 -0.126 0.000 1.426 1555 c CA -0.616 55.599 56.329 -0.189 0.000 1.782 1555 c CB -1.217 41.251 42.510 -0.069 0.000 2.554 1555 c HN 0.360 nan 8.230 nan 0.000 0.566 1556 E N -0.687 119.347 120.200 -0.278 0.000 2.637 1556 E HA -0.215 4.128 4.350 -0.010 0.000 0.265 1556 E C 0.073 176.875 176.600 0.336 0.000 1.073 1556 E CA 0.714 57.151 56.400 0.060 0.000 0.778 1556 E CB -1.789 28.062 29.700 0.251 0.000 1.362 1556 E HN 0.730 nan 8.360 nan 0.000 0.413 1557 W N -0.630 120.709 121.300 0.065 0.000 5.963 1557 W HA -0.271 4.383 4.660 -0.010 0.000 0.400 1557 W C 0.817 177.343 176.519 0.013 0.000 1.530 1557 W CA 1.353 58.715 57.345 0.027 0.000 1.004 1557 W CB -2.094 27.365 29.460 -0.002 0.000 2.706 1557 W HN 0.551 nan 8.180 nan 0.000 1.495 1558 D N -0.208 120.297 120.400 0.175 0.000 2.845 1558 D HA -0.190 4.444 4.640 -0.010 0.000 0.229 1558 D C 1.285 177.471 176.300 -0.190 0.000 1.170 1558 D CA 3.079 57.128 54.000 0.081 0.000 0.717 1558 D CB -1.048 39.786 40.800 0.057 0.000 1.073 1558 D HN 1.026 nan 8.370 nan 0.000 0.424 1559 G N -0.507 108.118 108.800 -0.292 0.000 2.305 1559 G HA2 -0.291 3.663 3.960 -0.010 0.000 0.287 1559 G HA3 -0.291 3.663 3.960 -0.010 0.000 0.287 1559 G C 1.022 175.701 174.900 -0.368 0.000 1.036 1559 G CA 0.280 44.873 45.100 -0.846 0.000 0.887 1559 G HN 1.287 nan 8.290 nan 0.000 0.505 1560 L N -2.631 118.524 121.223 -0.114 0.000 4.696 1560 L HA -0.254 4.080 4.340 -0.010 0.000 0.425 1560 L C 1.610 178.420 176.870 -0.101 0.000 1.115 1560 L CA 1.145 55.939 54.840 -0.078 0.000 0.996 1560 L CB -1.330 40.676 42.059 -0.088 0.000 2.077 1560 L HN 0.376 nan 8.230 nan 0.000 0.792 1561 D N -0.244 120.082 120.400 -0.123 0.000 2.178 1561 D HA -0.045 4.589 4.640 -0.010 0.000 0.202 1561 D C 1.668 177.927 176.300 -0.068 0.000 0.974 1561 D CA 1.649 55.581 54.000 -0.113 0.000 0.841 1561 D CB -0.007 40.722 40.800 -0.119 0.000 0.953 1561 D HN 0.575 nan 8.370 nan 0.000 0.478 1562 c N 0.307 118.886 118.600 -0.035 0.000 2.791 1562 c HA 0.493 5.057 4.570 -0.010 0.000 0.270 1562 c C 1.625 175.690 174.090 -0.041 0.000 1.257 1562 c CA -0.481 55.833 56.329 -0.026 0.000 1.699 1562 c CB -0.801 41.719 42.510 0.017 0.000 1.904 1562 c HN 0.215 nan 8.230 nan 0.000 0.603 1563 A N 0.326 123.112 122.820 -0.056 0.000 2.842 1563 A HA 0.184 4.498 4.320 -0.010 0.000 0.298 1563 A C 1.743 179.272 177.584 -0.091 0.000 1.293 1563 A CA 0.080 52.081 52.037 -0.059 0.000 0.959 1563 A CB -0.418 18.545 19.000 -0.062 0.000 1.119 1563 A HN 0.493 nan 8.150 nan 0.000 0.564 1564 E N 0.051 120.153 120.200 -0.163 0.000 2.285 1564 E HA -0.132 4.212 4.350 -0.010 0.000 0.194 1564 E C 0.134 176.599 176.600 -0.226 0.000 0.997 1564 E CA 0.672 56.941 56.400 -0.219 0.000 0.845 1564 E CB -0.040 29.488 29.700 -0.288 0.000 0.782 1564 E HN 0.752 nan 8.360 nan 0.000 0.491 1565 H N -0.206 118.857 119.070 -0.011 0.000 2.568 1565 H HA 0.227 4.783 4.556 0.000 0.000 0.302 1565 H C -0.474 174.843 175.328 -0.017 0.000 1.065 1565 H CA -0.047 55.994 56.048 -0.011 0.000 1.140 1565 H CB 0.215 29.973 29.762 -0.007 0.000 1.474 1565 H HN -0.123 nan 8.280 nan 0.000 0.545 1566 V N 4.051 123.992 119.914 0.044 0.000 2.407 1566 V HA 0.205 4.318 4.120 -0.010 0.000 0.291 1566 V C -1.742 174.349 176.094 -0.006 0.000 1.018 1566 V CA -1.633 60.673 62.300 0.011 0.000 0.842 1566 V CB 2.303 34.111 31.823 -0.025 0.000 0.996 1566 V HN 0.204 nan 8.190 nan 0.000 0.426 1567 P HA 0.102 nan 4.420 nan 0.000 0.270 1567 P C 0.015 177.301 177.300 -0.023 0.000 1.227 1567 P CA -0.194 62.902 63.100 -0.006 0.000 0.788 1567 P CB 0.846 32.545 31.700 -0.001 0.000 0.926 1568 E N 1.477 121.664 120.200 -0.021 0.000 2.620 1568 E HA 0.220 4.564 4.350 -0.010 0.000 0.255 1568 E C -0.126 176.454 176.600 -0.032 0.000 1.346 1568 E CA -0.692 55.689 56.400 -0.031 0.000 1.013 1568 E CB 0.652 30.340 29.700 -0.020 0.000 1.131 1568 E HN 0.329 nan 8.360 nan 0.000 0.608 1569 R N 0.736 121.213 120.500 -0.037 0.000 2.994 1569 R HA 0.208 4.542 4.340 -0.010 0.000 0.219 1569 R C -1.026 175.257 176.300 -0.028 0.000 1.645 1569 R CA -0.216 55.863 56.100 -0.035 0.000 1.362 1569 R CB 0.171 30.439 30.300 -0.053 0.000 1.572 1569 R HN 0.546 nan 8.270 nan 0.000 0.659 1570 L N 1.281 122.496 121.223 -0.014 0.000 2.417 1570 L HA 0.490 4.824 4.340 -0.010 0.000 0.268 1570 L C 1.180 178.051 176.870 0.001 0.000 1.158 1570 L CA -0.422 54.414 54.840 -0.007 0.000 0.819 1570 L CB 0.668 42.728 42.059 0.003 0.000 1.112 1570 L HN 0.274 nan 8.230 nan 0.000 0.458 1571 A N 1.827 124.650 122.820 0.005 0.000 2.386 1571 A HA 0.541 4.855 4.320 -0.010 0.000 0.246 1571 A C 0.365 177.958 177.584 0.015 0.000 1.089 1571 A CA 0.028 52.074 52.037 0.015 0.000 0.790 1571 A CB 0.199 19.210 19.000 0.019 0.000 1.042 1571 A HN 0.855 nan 8.150 nan 0.000 0.497 1572 A N 0.071 122.901 122.820 0.018 0.000 2.388 1572 A HA 0.637 4.950 4.320 -0.010 0.000 0.257 1572 A C 1.075 178.671 177.584 0.020 0.000 1.095 1572 A CA 0.692 52.740 52.037 0.018 0.000 0.791 1572 A CB -0.633 18.378 19.000 0.019 0.000 1.029 1572 A HN 2.876 nan 8.150 nan 0.000 0.489 1573 G N 0.640 109.453 108.800 0.022 0.000 2.660 1573 G HA2 0.160 4.114 3.960 -0.010 0.000 0.247 1573 G HA3 0.160 4.114 3.960 -0.010 0.000 0.247 1573 G C -0.277 174.639 174.900 0.027 0.000 1.328 1573 G CA -0.245 44.871 45.100 0.025 0.000 0.884 1573 G HN 1.409 nan 8.290 nan 0.000 0.531 1574 T N 0.863 115.436 114.554 0.032 0.000 2.887 1574 T HA 0.614 4.958 4.350 -0.010 0.000 0.288 1574 T C -0.200 174.519 174.700 0.032 0.000 1.021 1574 T CA -0.610 61.512 62.100 0.037 0.000 1.000 1574 T CB 1.746 70.643 68.868 0.049 0.000 1.034 1574 T HN 0.736 nan 8.240 nan 0.000 0.467 1575 L N 3.859 125.097 121.223 0.026 0.000 2.275 1575 L HA 0.583 4.917 4.340 -0.010 0.000 0.288 1575 L C -1.020 175.874 176.870 0.040 0.000 1.046 1575 L CA -0.500 54.349 54.840 0.016 0.000 0.805 1575 L CB 1.064 43.116 42.059 -0.012 0.000 1.193 1575 L HN 0.425 nan 8.230 nan 0.000 0.426 1576 V N 6.267 126.206 119.914 0.043 0.000 2.357 1576 V HA 0.403 4.516 4.120 -0.010 0.000 0.284 1576 V C 0.103 176.223 176.094 0.044 0.000 1.018 1576 V CA -0.594 61.739 62.300 0.056 0.000 0.841 1576 V CB 1.839 33.690 31.823 0.046 0.000 0.991 1576 V HN 0.524 nan 8.190 nan 0.000 0.437 1577 V N 5.318 125.272 119.914 0.065 0.000 2.667 1577 V HA 0.544 4.658 4.120 -0.010 0.000 0.308 1577 V C -0.199 175.890 176.094 -0.009 0.000 1.048 1577 V CA -0.764 61.565 62.300 0.049 0.000 0.928 1577 V CB 2.211 34.114 31.823 0.132 0.000 1.004 1577 V HN 0.535 nan 8.190 nan 0.000 0.444 1578 V N 4.485 124.345 119.914 -0.090 0.000 2.350 1578 V HA 0.413 4.527 4.120 -0.010 0.000 0.285 1578 V C -0.332 175.641 176.094 -0.201 0.000 1.014 1578 V CA -0.441 61.714 62.300 -0.242 0.000 0.831 1578 V CB 1.704 33.239 31.823 -0.480 0.000 1.000 1578 V HN 0.671 nan 8.190 nan 0.000 0.433 1579 V N 5.577 125.387 119.914 -0.174 0.000 2.398 1579 V HA 0.421 4.535 4.120 -0.010 0.000 0.286 1579 V C 0.342 176.375 176.094 -0.101 0.000 1.026 1579 V CA -0.780 61.446 62.300 -0.124 0.000 0.868 1579 V CB 1.675 33.392 31.823 -0.177 0.000 0.982 1579 V HN 0.691 nan 8.190 nan 0.000 0.443 1580 L N 5.324 126.518 121.223 -0.048 0.000 2.679 1580 L HA 0.330 4.664 4.340 -0.010 0.000 0.241 1580 L C 0.052 176.923 176.870 0.002 0.000 1.441 1580 L CA 0.914 55.760 54.840 0.010 0.000 1.181 1580 L CB -0.774 41.304 42.059 0.032 0.000 1.451 1580 L HN 0.715 nan 8.230 nan 0.000 0.446 1581 M N 1.492 121.079 119.600 -0.021 0.000 2.365 1581 M HA 0.493 4.967 4.480 -0.010 0.000 0.287 1581 M C -2.769 173.508 176.300 -0.038 0.000 1.154 1581 M CA -1.353 53.926 55.300 -0.035 0.000 0.941 1581 M CB 2.972 35.525 32.600 -0.078 0.000 1.704 1581 M HN -0.122 nan 8.290 nan 0.000 0.479 1582 P HA 0.420 nan 4.420 nan 0.000 0.277 1582 P C -2.441 174.826 177.300 -0.056 0.000 1.240 1582 P CA -1.036 62.051 63.100 -0.021 0.000 0.798 1582 P CB 0.221 31.921 31.700 -0.000 0.000 0.979 1583 P HA -0.237 nan 4.420 nan 0.000 0.216 1583 P C 1.037 178.272 177.300 -0.109 0.000 1.157 1583 P CA 1.667 64.706 63.100 -0.101 0.000 0.880 1583 P CB 0.056 31.700 31.700 -0.093 0.000 0.791 1584 E N -0.528 119.626 120.200 -0.077 0.000 2.051 1584 E HA -0.206 4.138 4.350 -0.010 0.000 0.192 1584 E C 2.195 178.752 176.600 -0.071 0.000 0.991 1584 E CA 1.176 57.533 56.400 -0.073 0.000 0.799 1584 E CB -1.065 28.608 29.700 -0.045 0.000 0.748 1584 E HN 0.368 nan 8.360 nan 0.000 0.449 1585 Q N -0.396 119.370 119.800 -0.055 0.000 2.167 1585 Q HA -0.110 4.224 4.340 -0.010 0.000 0.202 1585 Q C 1.994 177.960 176.000 -0.056 0.000 0.970 1585 Q CA 0.694 56.472 55.803 -0.041 0.000 0.855 1585 Q CB -0.025 28.697 28.738 -0.026 0.000 0.911 1585 Q HN 0.209 nan 8.270 nan 0.000 0.438 1586 L N 0.488 121.651 121.223 -0.099 0.000 2.072 1586 L HA -0.131 4.203 4.340 -0.010 0.000 0.205 1586 L C 2.110 178.896 176.870 -0.139 0.000 1.079 1586 L CA 1.565 56.322 54.840 -0.138 0.000 0.752 1586 L CB -0.138 41.787 42.059 -0.224 0.000 0.906 1586 L HN 0.058 nan 8.230 nan 0.000 0.436 1587 R N -0.708 119.688 120.500 -0.174 0.000 2.120 1587 R HA -0.117 4.217 4.340 -0.010 0.000 0.234 1587 R C 1.934 178.139 176.300 -0.158 0.000 1.123 1587 R CA 1.207 57.174 56.100 -0.222 0.000 0.975 1587 R CB -0.753 29.411 30.300 -0.226 0.000 0.866 1587 R HN 0.428 nan 8.270 nan 0.000 0.446 1588 N N 1.215 119.861 118.700 -0.091 0.000 2.025 1588 N HA -0.136 4.598 4.740 -0.010 0.000 0.194 1588 N C 1.544 177.054 175.510 -0.000 0.000 1.044 1588 N CA 2.012 55.038 53.050 -0.040 0.000 0.851 1588 N CB -0.346 38.130 38.487 -0.017 0.000 1.036 1588 N HN 0.244 nan 8.380 nan 0.000 0.422 1589 S N -0.000 115.717 115.700 0.030 0.000 2.618 1589 S HA 0.148 4.612 4.470 -0.010 0.000 0.242 1589 S C 1.577 176.281 174.600 0.174 0.000 0.972 1589 S CA 0.142 58.422 58.200 0.133 0.000 1.004 1589 S CB -0.108 63.202 63.200 0.183 0.000 0.778 1589 S HN 0.308 nan 8.310 nan 0.000 0.459 1590 S N 1.630 117.356 115.700 0.043 0.000 2.359 1590 S HA -0.146 4.318 4.470 -0.010 0.000 0.224 1590 S C 1.373 176.158 174.600 0.308 0.000 1.035 1590 S CA 0.882 59.144 58.200 0.103 0.000 1.018 1590 S CB -0.977 62.065 63.200 -0.263 0.000 0.876 1590 S HN 0.468 nan 8.310 nan 0.000 0.448 1591 F N 1.980 122.137 119.950 0.345 0.000 2.171 1591 F HA 0.041 4.562 4.527 -0.010 0.000 0.300 1591 F C 2.641 178.616 175.800 0.292 0.000 1.090 1591 F CA 1.078 59.295 58.000 0.362 0.000 1.293 1591 F CB -1.300 37.888 39.000 0.313 0.000 1.013 1591 F HN 0.472 nan 8.300 nan 0.000 0.486 1592 H N -1.094 118.167 119.070 0.318 0.000 2.353 1592 H HA -0.248 4.302 4.556 -0.010 0.000 0.300 1592 H C 2.383 177.793 175.328 0.135 0.000 1.090 1592 H CA 1.685 57.821 56.048 0.147 0.000 1.327 1592 H CB -0.430 29.411 29.762 0.131 0.000 1.383 1592 H HN 0.254 nan 8.280 nan 0.000 0.508 1593 F N 1.433 121.361 119.950 -0.037 0.000 2.134 1593 F HA -0.185 4.336 4.527 -0.010 0.000 0.299 1593 F C 2.311 178.057 175.800 -0.090 0.000 1.097 1593 F CA 1.131 59.056 58.000 -0.125 0.000 1.264 1593 F CB -0.678 38.334 39.000 0.020 0.000 1.001 1593 F HN 0.105 nan 8.300 nan 0.000 0.479 1594 L N -0.051 121.114 121.223 -0.096 0.000 2.017 1594 L HA -0.222 4.112 4.340 -0.010 0.000 0.208 1594 L C 2.774 179.525 176.870 -0.198 0.000 1.073 1594 L CA 1.736 56.461 54.840 -0.192 0.000 0.745 1594 L CB -0.667 41.485 42.059 0.154 0.000 0.894 1594 L HN 0.114 nan 8.230 nan 0.000 0.432 1595 R N -0.217 120.102 120.500 -0.303 0.000 2.117 1595 R HA -0.191 4.143 4.340 -0.010 0.000 0.243 1595 R C 2.210 178.284 176.300 -0.376 0.000 1.143 1595 R CA 1.369 57.045 56.100 -0.707 0.000 0.968 1595 R CB 0.051 29.699 30.300 -1.087 0.000 0.863 1595 R HN 0.350 nan 8.270 nan 0.000 0.444 1596 E N 0.509 120.516 120.200 -0.323 0.000 2.028 1596 E HA -0.187 4.157 4.350 -0.010 0.000 0.191 1596 E C 2.137 178.601 176.600 -0.228 0.000 0.988 1596 E CA 1.118 57.364 56.400 -0.257 0.000 0.799 1596 E CB -0.262 29.261 29.700 -0.295 0.000 0.755 1596 E HN 0.367 nan 8.360 nan 0.000 0.447 1597 L N 1.193 122.214 121.223 -0.338 0.000 1.989 1597 L HA -0.223 4.111 4.340 -0.010 0.000 0.211 1597 L C 2.544 179.338 176.870 -0.126 0.000 1.071 1597 L CA 1.611 56.289 54.840 -0.268 0.000 0.749 1597 L CB -0.625 41.176 42.059 -0.430 0.000 0.890 1597 L HN 0.058 nan 8.230 nan 0.000 0.431 1598 S N -0.513 115.119 115.700 -0.114 0.000 2.400 1598 S HA -0.245 4.219 4.470 -0.010 0.000 0.232 1598 S C 1.939 176.556 174.600 0.028 0.000 1.025 1598 S CA 1.449 59.657 58.200 0.013 0.000 0.993 1598 S CB -0.478 62.781 63.200 0.099 0.000 0.808 1598 S HN 0.392 nan 8.310 nan 0.000 0.478 1599 R N 1.102 121.570 120.500 -0.053 0.000 2.066 1599 R HA -0.022 4.312 4.340 -0.010 0.000 0.232 1599 R C 2.099 178.436 176.300 0.062 0.000 1.131 1599 R CA 1.301 57.363 56.100 -0.063 0.000 0.955 1599 R CB -0.493 29.744 30.300 -0.106 0.000 0.851 1599 R HN 0.293 nan 8.270 nan 0.000 0.432 1600 V N 1.286 121.249 119.914 0.083 0.000 2.358 1600 V HA -0.185 3.929 4.120 -0.010 0.000 0.246 1600 V C 2.100 178.382 176.094 0.314 0.000 1.047 1600 V CA 1.549 63.950 62.300 0.168 0.000 1.035 1600 V CB -0.152 31.707 31.823 0.061 0.000 0.658 1600 V HN 0.352 nan 8.190 nan 0.000 0.452 1601 L N -1.196 120.178 121.223 0.251 0.000 2.558 1601 L HA 0.172 4.506 4.340 -0.010 0.000 0.225 1601 L C 0.824 177.916 176.870 0.370 0.000 1.128 1601 L CA 0.359 55.384 54.840 0.308 0.000 0.868 1601 L CB -0.618 41.539 42.059 0.164 0.000 1.006 1601 L HN 0.483 nan 8.230 nan 0.000 0.454 1602 H N -0.210 118.865 119.070 0.009 0.000 2.770 1602 H HA -0.189 4.360 4.556 -0.010 0.000 0.309 1602 H C 0.616 176.006 175.328 0.104 0.000 1.206 1602 H CA 0.411 56.386 56.048 -0.122 0.000 1.147 1602 H CB -1.293 28.055 29.762 -0.691 0.000 1.422 1602 H HN 0.514 nan 8.280 nan 0.000 0.420 1603 T N -0.778 113.954 114.554 0.297 0.000 2.606 1603 T HA 0.397 4.741 4.350 -0.010 0.000 0.289 1603 T C -1.232 173.610 174.700 0.235 0.000 1.113 1603 T CA -0.572 61.673 62.100 0.242 0.000 1.106 1603 T CB 1.400 70.328 68.868 0.101 0.000 1.611 1603 T HN 0.283 nan 8.240 nan 0.000 0.471 1604 N N 0.601 119.365 118.700 0.106 0.000 2.399 1604 N HA 0.602 5.336 4.740 -0.010 0.000 0.280 1604 N C -0.957 174.575 175.510 0.036 0.000 1.008 1604 N CA -0.625 52.492 53.050 0.113 0.000 0.894 1604 N CB 2.036 40.585 38.487 0.103 0.000 1.273 1604 N HN 0.507 nan 8.380 nan 0.000 0.486 1605 V N 1.333 121.253 119.914 0.009 0.000 2.686 1605 V HA 0.627 4.741 4.120 -0.010 0.000 0.295 1605 V C 0.535 176.575 176.094 -0.089 0.000 1.057 1605 V CA -0.678 61.576 62.300 -0.076 0.000 1.012 1605 V CB 1.144 32.862 31.823 -0.174 0.000 1.006 1605 V HN 0.540 nan 8.190 nan 0.000 0.477 1606 V N 0.765 120.604 119.914 -0.126 0.000 3.130 1606 V HA 0.684 4.798 4.120 -0.010 0.000 0.310 1606 V C -1.099 174.881 176.094 -0.189 0.000 1.158 1606 V CA -1.022 61.205 62.300 -0.122 0.000 1.029 1606 V CB 2.149 33.978 31.823 0.010 0.000 1.057 1606 V HN 0.500 nan 8.190 nan 0.000 0.436 1607 F N 1.926 121.925 119.950 0.082 0.000 2.420 1607 F HA 0.582 5.103 4.527 -0.011 0.000 0.352 1607 F C 0.772 176.605 175.800 0.056 0.000 1.108 1607 F CA -0.071 57.972 58.000 0.071 0.000 1.162 1607 F CB 1.092 40.122 39.000 0.049 0.000 1.118 1607 F HN 0.660 nan 8.300 nan 0.000 0.510 1608 K N 3.461 124.003 120.400 0.237 0.000 2.276 1608 K HA 0.347 4.661 4.320 -0.010 0.000 0.259 1608 K C -0.398 176.299 176.600 0.161 0.000 1.001 1608 K CA -0.231 56.153 56.287 0.162 0.000 0.927 1608 K CB 0.613 33.197 32.500 0.139 0.000 0.969 1608 K HN 0.656 nan 8.250 nan 0.000 0.490 1609 R N 2.063 122.632 120.500 0.115 0.000 2.621 1609 R HA 0.152 4.486 4.340 -0.010 0.000 0.292 1609 R C -0.754 175.596 176.300 0.084 0.000 0.969 1609 R CA -1.049 55.105 56.100 0.090 0.000 0.887 1609 R CB 1.282 31.628 30.300 0.077 0.000 1.180 1609 R HN 0.853 nan 8.270 nan 0.000 0.450 1610 D N 1.734 122.183 120.400 0.080 0.000 2.273 1610 D HA -0.023 4.611 4.640 -0.010 0.000 0.247 1610 D C 0.959 177.298 176.300 0.065 0.000 1.313 1610 D CA -0.124 53.923 54.000 0.077 0.000 0.974 1610 D CB 0.316 41.162 40.800 0.077 0.000 1.157 1610 D HN 0.464 nan 8.370 nan 0.000 0.533 1611 A N -1.565 121.279 122.820 0.041 0.000 2.066 1611 A HA -0.154 4.160 4.320 -0.010 0.000 0.218 1611 A C 2.018 179.647 177.584 0.076 0.000 1.157 1611 A CA 1.197 53.253 52.037 0.032 0.000 0.670 1611 A CB -1.155 17.840 19.000 -0.009 0.000 0.804 1611 A HN 0.722 nan 8.150 nan 0.000 0.453 1612 H N -1.156 117.921 119.070 0.012 0.000 2.524 1612 H HA 0.159 4.709 4.556 -0.011 0.000 0.282 1612 H C 1.455 176.783 175.328 -0.001 0.000 1.016 1612 H CA 0.207 56.256 56.048 0.002 0.000 1.270 1612 H CB 0.106 29.864 29.762 -0.008 0.000 1.394 1612 H HN 0.640 nan 8.280 nan 0.000 0.568 1613 G N 0.810 109.684 108.800 0.123 0.000 2.248 1613 G HA2 -0.221 3.733 3.960 -0.010 0.000 0.263 1613 G HA3 -0.221 3.733 3.960 -0.010 0.000 0.263 1613 G C -0.439 174.481 174.900 0.032 0.000 1.082 1613 G CA -0.233 44.905 45.100 0.063 0.000 0.863 1613 G HN 0.240 nan 8.290 nan 0.000 0.495 1614 Q N -0.105 119.717 119.800 0.038 0.000 2.331 1614 Q HA 0.358 4.692 4.340 -0.010 0.000 0.267 1614 Q C 0.505 176.469 176.000 -0.059 0.000 1.006 1614 Q CA -0.473 55.315 55.803 -0.025 0.000 0.818 1614 Q CB 1.323 30.052 28.738 -0.014 0.000 1.276 1614 Q HN 0.663 nan 8.270 nan 0.000 0.450 1615 Q N 2.201 121.925 119.800 -0.127 0.000 2.262 1615 Q HA 0.028 4.362 4.340 -0.010 0.000 0.298 1615 Q C 0.015 175.881 176.000 -0.222 0.000 1.083 1615 Q CA 0.656 56.351 55.803 -0.180 0.000 0.962 1615 Q CB 0.383 28.851 28.738 -0.450 0.000 1.104 1615 Q HN 0.414 nan 8.270 nan 0.000 0.376 1616 M N 4.642 124.199 119.600 -0.072 0.000 3.268 1616 M HA 0.122 4.596 4.480 -0.010 0.000 0.249 1616 M C -0.866 175.347 176.300 -0.146 0.000 1.527 1616 M CA 0.242 55.482 55.300 -0.101 0.000 1.645 1616 M CB -0.510 32.207 32.600 0.195 0.000 1.193 1616 M HN 0.424 nan 8.290 nan 0.000 0.534 1617 I N 1.558 121.856 120.570 -0.452 0.000 2.493 1617 I HA 0.597 4.761 4.170 -0.010 0.000 0.298 1617 I C -0.579 175.178 176.117 -0.601 0.000 0.998 1617 I CA -0.249 60.848 61.300 -0.338 0.000 1.137 1617 I CB 1.427 39.240 38.000 -0.312 0.000 1.310 1617 I HN 0.250 nan 8.210 nan 0.000 0.445 1618 F N 3.977 123.895 119.950 -0.054 0.000 2.626 1618 F HA 0.611 5.132 4.527 -0.010 0.000 0.311 1618 F C -2.200 173.545 175.800 -0.091 0.000 1.088 1618 F CA -1.631 56.335 58.000 -0.058 0.000 0.949 1618 F CB 1.313 40.291 39.000 -0.037 0.000 1.322 1618 F HN 0.268 nan 8.300 nan 0.000 0.461 1619 P HA 0.184 nan 4.420 nan 0.000 0.276 1619 P C -1.801 175.333 177.300 -0.277 0.000 1.252 1619 P CA -0.227 62.795 63.100 -0.130 0.000 0.802 1619 P CB 1.287 32.871 31.700 -0.194 0.000 1.035 1620 Y N 0.307 120.329 120.300 -0.464 0.000 2.373 1620 Y HA 0.346 4.890 4.550 -0.010 0.000 0.336 1620 Y C -0.326 175.340 175.900 -0.391 0.000 0.979 1620 Y CA -0.597 57.265 58.100 -0.396 0.000 1.080 1620 Y CB 1.226 39.593 38.460 -0.156 0.000 1.190 1620 Y HN 0.322 nan 8.280 nan 0.000 0.446 1621 Y N 3.053 123.056 120.300 -0.496 0.000 2.506 1621 Y HA 0.343 4.887 4.550 -0.010 0.000 0.287 1621 Y C 1.833 177.297 175.900 -0.727 0.000 1.147 1621 Y CA -0.179 57.640 58.100 -0.469 0.000 1.241 1621 Y CB -0.444 37.888 38.460 -0.213 0.000 1.279 1621 Y HN 0.771 nan 8.280 nan 0.000 0.527 1622 G N 0.000 108.451 108.800 -0.581 0.000 5.446 1622 G HA2 0.000 3.954 3.960 -0.010 0.000 0.244 1622 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 1622 G CA 0.000 44.890 45.100 -0.349 0.000 0.502 1622 G HN 0.000 nan 8.290 nan 0.000 0.925