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 1iv3_1_F DATA FIRST_RESID 1402 DATA SEQUENCE RIGYGEDSHR LEEGRPLYLC GLLIPSPVGA LAHSDGDAAM HALTDALLSA DATA SEQUENCE YGLGDIGLLF PDTDPRWRGE RSEVFLREAM RLVEARGAKL LQASLVLTLD DATA SEQUENCE RPKLGPHRKA LVDSLSRLMR LPQDRIGLTF KTSEGLAPSH VQARAVVLLD 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 1402 R HA 0.000 nan 4.340 nan 0.000 0.208 1402 R C 0.000 176.290 176.300 -0.017 0.000 0.893 1402 R CA 0.000 56.060 56.100 -0.066 0.000 0.921 1402 R CB 0.000 30.206 30.300 -0.157 0.000 0.687 1403 I N 0.410 120.969 120.570 -0.019 0.000 2.730 1403 I HA 0.835 5.005 4.170 -0.000 0.000 0.298 1403 I C -0.796 175.345 176.117 0.039 0.000 1.089 1403 I CA -0.420 60.893 61.300 0.021 0.000 1.041 1403 I CB 2.345 40.357 38.000 0.020 0.000 1.235 1403 I HN 0.719 nan 8.210 nan 0.000 0.423 1404 G N 4.253 113.100 108.800 0.078 0.000 2.612 1404 G HA2 0.547 4.507 3.960 -0.000 0.000 0.298 1404 G HA3 0.547 4.507 3.960 -0.000 0.000 0.298 1404 G C -2.502 172.500 174.900 0.170 0.000 1.336 1404 G CA -0.390 44.773 45.100 0.105 0.000 0.953 1404 G HN 0.521 nan 8.290 nan 0.000 0.482 1405 Y N 0.255 120.569 120.300 0.024 0.000 2.406 1405 Y HA 0.693 5.243 4.550 -0.000 0.000 0.340 1405 Y C 0.056 175.974 175.900 0.030 0.000 0.975 1405 Y CA -0.563 57.552 58.100 0.024 0.000 1.056 1405 Y CB 2.263 40.732 38.460 0.015 0.000 1.210 1405 Y HN 0.876 nan 8.280 nan 0.000 0.448 1406 G N 4.231 112.703 108.800 -0.547 0.000 2.660 1406 G HA2 0.635 4.595 3.960 -0.000 0.000 0.294 1406 G HA3 0.635 4.595 3.960 -0.000 0.000 0.294 1406 G C -1.859 172.756 174.900 -0.476 0.000 1.369 1406 G CA -0.939 43.947 45.100 -0.357 0.000 0.912 1406 G HN 0.573 nan 8.290 nan 0.000 0.479 1407 E N -0.358 119.691 120.200 -0.251 0.000 2.393 1407 E HA 0.551 4.901 4.350 -0.000 0.000 0.273 1407 E C -1.762 174.810 176.600 -0.047 0.000 0.918 1407 E CA -0.786 55.516 56.400 -0.163 0.000 0.773 1407 E CB 3.128 32.759 29.700 -0.115 0.000 1.275 1407 E HN 0.433 nan 8.360 nan 0.000 0.451 1408 D N 0.150 120.545 120.400 -0.009 0.000 2.655 1408 D HA 0.440 5.080 4.640 -0.000 0.000 0.229 1408 D C -1.768 174.529 176.300 -0.006 0.000 1.229 1408 D CA -0.320 53.693 54.000 0.023 0.000 0.807 1408 D CB 1.899 42.800 40.800 0.169 0.000 1.514 1408 D HN 0.404 nan 8.370 nan 0.000 0.444 1409 S N 1.360 116.987 115.700 -0.122 0.000 2.556 1409 S HA 0.671 5.141 4.470 -0.000 0.000 0.271 1409 S C -1.550 172.850 174.600 -0.333 0.000 1.135 1409 S CA -0.813 57.348 58.200 -0.066 0.000 0.858 1409 S CB 1.758 64.959 63.200 0.001 0.000 1.114 1409 S HN 0.487 nan 8.310 nan 0.000 0.468 1410 H N 0.520 119.692 119.070 0.170 0.000 2.806 1410 H HA 0.466 5.021 4.556 -0.000 0.000 0.367 1410 H C -0.417 174.902 175.328 -0.015 0.000 1.136 1410 H CA -0.625 55.487 56.048 0.107 0.000 1.178 1410 H CB 2.046 31.851 29.762 0.071 0.000 1.718 1410 H HN 0.754 nan 8.280 nan 0.000 0.540 1411 R N 2.011 122.464 120.500 -0.078 0.000 2.594 1411 R HA 0.288 4.628 4.340 -0.000 0.000 0.272 1411 R C -0.667 175.524 176.300 -0.182 0.000 1.074 1411 R CA -0.297 55.526 56.100 -0.461 0.000 1.105 1411 R CB 0.430 30.535 30.300 -0.325 0.000 1.008 1411 R HN 0.418 nan 8.270 nan 0.000 0.472 1412 L N 2.980 124.080 121.223 -0.206 0.000 2.317 1412 L HA 0.468 4.808 4.340 -0.000 0.000 0.281 1412 L C -0.505 176.319 176.870 -0.077 0.000 1.024 1412 L CA -0.558 54.226 54.840 -0.093 0.000 0.810 1412 L CB 1.957 43.975 42.059 -0.067 0.000 1.240 1412 L HN 0.654 nan 8.230 nan 0.000 0.427 1413 E N 0.880 121.049 120.200 -0.051 0.000 2.340 1413 E HA 0.374 4.724 4.350 -0.000 0.000 0.273 1413 E C -1.255 175.324 176.600 -0.036 0.000 0.891 1413 E CA -0.801 55.576 56.400 -0.039 0.000 0.757 1413 E CB 1.884 31.568 29.700 -0.026 0.000 1.231 1413 E HN 0.361 nan 8.360 nan 0.000 0.439 1414 E N 0.270 120.452 120.200 -0.030 0.000 2.437 1414 E HA 0.346 4.696 4.350 -0.000 0.000 0.263 1414 E C 0.895 177.477 176.600 -0.031 0.000 1.030 1414 E CA 1.450 57.831 56.400 -0.030 0.000 0.934 1414 E CB 0.322 30.009 29.700 -0.023 0.000 0.943 1414 E HN 0.729 nan 8.360 nan 0.000 0.444 1415 G N 1.966 110.744 108.800 -0.037 0.000 2.162 1415 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.260 1415 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.260 1415 G C -0.111 174.765 174.900 -0.040 0.000 0.976 1415 G CA 0.029 45.108 45.100 -0.035 0.000 0.655 1415 G HN 0.313 nan 8.290 nan 0.000 0.533 1416 R N 0.312 120.781 120.500 -0.052 0.000 2.732 1416 R HA 0.538 4.878 4.340 -0.000 0.000 0.278 1416 R C -2.652 173.584 176.300 -0.107 0.000 0.976 1416 R CA -1.891 54.175 56.100 -0.055 0.000 0.963 1416 R CB 1.798 32.077 30.300 -0.036 0.000 1.150 1416 R HN 0.152 nan 8.270 nan 0.000 0.478 1417 P HA 0.123 nan 4.420 nan 0.000 0.279 1417 P C -0.794 176.245 177.300 -0.434 0.000 1.239 1417 P CA -0.546 62.369 63.100 -0.309 0.000 0.789 1417 P CB 0.795 32.296 31.700 -0.332 0.000 0.933 1418 L N 4.555 125.472 121.223 -0.509 0.000 2.272 1418 L HA 0.419 4.759 4.340 -0.000 0.000 0.289 1418 L C -1.290 175.222 176.870 -0.597 0.000 1.032 1418 L CA -0.627 53.964 54.840 -0.415 0.000 0.810 1418 L CB 0.070 41.968 42.059 -0.269 0.000 1.205 1418 L HN 0.184 nan 8.230 nan 0.000 0.422 1419 Y N 5.858 126.082 120.300 -0.126 0.000 2.328 1419 Y HA 0.681 5.231 4.550 -0.000 0.000 0.337 1419 Y C -0.540 175.276 175.900 -0.140 0.000 0.966 1419 Y CA -0.625 57.395 58.100 -0.134 0.000 1.136 1419 Y CB 1.527 39.904 38.460 -0.138 0.000 1.170 1419 Y HN 0.431 nan 8.280 nan 0.000 0.470 1420 L N 2.377 123.610 121.223 0.016 0.000 2.436 1420 L HA 0.369 4.709 4.340 -0.000 0.000 0.268 1420 L C -0.170 176.699 176.870 -0.002 0.000 0.974 1420 L CA -0.942 53.886 54.840 -0.020 0.000 0.826 1420 L CB 2.093 44.117 42.059 -0.059 0.000 1.291 1420 L HN 0.889 nan 8.230 nan 0.000 0.406 1421 C N 2.633 121.930 119.300 -0.005 0.000 4.331 1421 C HA -0.151 4.308 4.460 -0.000 0.000 0.293 1421 C C 1.503 176.489 174.990 -0.007 0.000 1.436 1421 C CA 0.821 59.841 59.018 0.004 0.000 1.993 1421 C CB -2.362 25.401 27.740 0.038 0.000 1.266 1421 C HN 1.369 nan 8.230 nan 0.000 0.795 1422 G N -1.464 107.321 108.800 -0.024 0.000 2.217 1422 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.246 1422 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.246 1422 G C -0.118 174.788 174.900 0.010 0.000 0.990 1422 G CA 0.299 45.375 45.100 -0.041 0.000 0.627 1422 G HN 0.770 nan 8.290 nan 0.000 0.522 1423 L N 0.739 121.997 121.223 0.058 0.000 2.325 1423 L HA 0.673 5.013 4.340 -0.000 0.000 0.278 1423 L C 0.741 177.699 176.870 0.146 0.000 1.023 1423 L CA -1.069 53.819 54.840 0.081 0.000 0.811 1423 L CB 1.914 43.984 42.059 0.020 0.000 1.249 1423 L HN 0.165 nan 8.230 nan 0.000 0.431 1424 L N 4.062 125.373 121.223 0.146 0.000 2.410 1424 L HA 0.261 4.601 4.340 -0.000 0.000 0.273 1424 L C -0.623 176.128 176.870 -0.199 0.000 1.144 1424 L CA -0.085 54.685 54.840 -0.116 0.000 0.863 1424 L CB 0.266 42.300 42.059 -0.042 0.000 1.140 1424 L HN 0.419 nan 8.230 nan 0.000 0.463 1425 I N 7.128 127.507 120.570 -0.317 0.000 2.354 1425 I HA 0.334 4.504 4.170 -0.000 0.000 0.286 1425 I C -2.047 173.884 176.117 -0.310 0.000 1.007 1425 I CA -2.445 58.621 61.300 -0.391 0.000 1.167 1425 I CB 0.958 38.683 38.000 -0.459 0.000 1.320 1425 I HN 0.426 nan 8.210 nan 0.000 0.458 1426 P HA 0.032 nan 4.420 nan 0.000 0.260 1426 P C -0.198 177.029 177.300 -0.122 0.000 1.172 1426 P CA 0.598 63.624 63.100 -0.124 0.000 0.760 1426 P CB 0.609 32.289 31.700 -0.033 0.000 0.773 1427 S N 3.208 118.839 115.700 -0.114 0.000 2.558 1427 S HA 0.448 4.918 4.470 -0.000 0.000 0.277 1427 S C -2.176 172.374 174.600 -0.083 0.000 1.143 1427 S CA -0.980 57.158 58.200 -0.103 0.000 0.865 1427 S CB 0.946 64.062 63.200 -0.140 0.000 1.102 1427 S HN 0.209 nan 8.310 nan 0.000 0.454 1428 P HA 0.128 nan 4.420 nan 0.000 0.229 1428 P C 0.269 177.536 177.300 -0.055 0.000 1.160 1428 P CA 0.665 63.735 63.100 -0.050 0.000 0.777 1428 P CB -0.203 31.475 31.700 -0.037 0.000 0.814 1429 V N -4.423 115.451 119.914 -0.068 0.000 3.049 1429 V HA 0.968 5.088 4.120 -0.000 0.000 0.309 1429 V C -0.574 175.468 176.094 -0.087 0.000 1.148 1429 V CA -0.630 61.631 62.300 -0.065 0.000 0.990 1429 V CB 1.798 33.589 31.823 -0.052 0.000 1.039 1429 V HN 0.128 nan 8.190 nan 0.000 0.430 1430 G N 0.640 109.393 108.800 -0.078 0.000 2.690 1430 G HA2 0.834 4.793 3.960 -0.000 0.000 0.291 1430 G HA3 0.834 4.793 3.960 -0.000 0.000 0.291 1430 G C -0.722 174.144 174.900 -0.057 0.000 1.403 1430 G CA -0.422 44.621 45.100 -0.094 0.000 0.864 1430 G HN 1.648 nan 8.290 nan 0.000 0.480 1431 A N 0.304 123.096 122.820 -0.048 0.000 2.409 1431 A HA 0.558 4.878 4.320 -0.000 0.000 0.262 1431 A C 0.302 177.890 177.584 0.006 0.000 1.113 1431 A CA -0.382 51.647 52.037 -0.013 0.000 0.790 1431 A CB 0.379 19.357 19.000 -0.036 0.000 1.046 1431 A HN 1.684 nan 8.150 nan 0.000 0.496 1432 L N 2.801 124.041 121.223 0.028 0.000 2.361 1432 L HA 0.659 4.999 4.340 -0.000 0.000 0.278 1432 L C -0.023 176.913 176.870 0.109 0.000 1.113 1432 L CA 0.559 55.432 54.840 0.055 0.000 0.849 1432 L CB 0.478 42.565 42.059 0.046 0.000 1.155 1432 L HN 0.958 nan 8.230 nan 0.000 0.452 1433 A N 2.891 125.785 122.820 0.123 0.000 2.601 1433 A HA 0.419 4.738 4.320 -0.000 0.000 0.291 1433 A C -0.220 177.513 177.584 0.248 0.000 1.075 1433 A CA -0.594 51.560 52.037 0.194 0.000 0.671 1433 A CB 0.707 19.765 19.000 0.098 0.000 1.277 1433 A HN 0.784 nan 8.150 nan 0.000 0.417 1434 H N 0.363 119.495 119.070 0.104 0.000 2.524 1434 H HA 0.116 4.672 4.556 -0.000 0.000 0.282 1434 H C 1.549 176.944 175.328 0.111 0.000 1.016 1434 H CA 1.454 57.559 56.048 0.095 0.000 1.270 1434 H CB 0.223 30.039 29.762 0.091 0.000 1.394 1434 H HN 0.719 nan 8.280 nan 0.000 0.568 1435 S N -0.548 115.292 115.700 0.234 0.000 2.713 1435 S HA 0.115 4.585 4.470 -0.000 0.000 0.296 1435 S C 0.825 175.484 174.600 0.097 0.000 1.114 1435 S CA -0.249 58.077 58.200 0.211 0.000 0.997 1435 S CB 1.127 64.537 63.200 0.351 0.000 1.249 1435 S HN 0.239 nan 8.310 nan 0.000 0.534 1436 D N -1.042 119.382 120.400 0.040 0.000 2.349 1436 D HA 0.217 4.857 4.640 -0.000 0.000 0.224 1436 D C 1.330 177.601 176.300 -0.048 0.000 1.029 1436 D CA 0.537 54.522 54.000 -0.024 0.000 0.879 1436 D CB -1.042 39.623 40.800 -0.227 0.000 0.906 1436 D HN 1.165 nan 8.370 nan 0.000 0.528 1437 G N 0.804 109.482 108.800 -0.204 0.000 2.203 1437 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.263 1437 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.263 1437 G C -0.136 174.449 174.900 -0.526 0.000 1.012 1437 G CA 0.222 44.937 45.100 -0.642 0.000 0.749 1437 G HN 0.521 nan 8.290 nan 0.000 0.512 1438 D N 0.577 120.682 120.400 -0.491 0.000 2.416 1438 D HA 0.529 5.169 4.640 -0.000 0.000 0.240 1438 D C 1.606 177.654 176.300 -0.419 0.000 1.250 1438 D CA 0.496 54.281 54.000 -0.357 0.000 0.967 1438 D CB 0.325 40.958 40.800 -0.278 0.000 1.059 1438 D HN 0.374 nan 8.370 nan 0.000 0.512 1439 A N 3.718 126.471 122.820 -0.110 0.000 1.972 1439 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 1439 A C 2.119 179.719 177.584 0.025 0.000 1.169 1439 A CA 1.633 53.717 52.037 0.078 0.000 0.635 1439 A CB -0.204 18.910 19.000 0.190 0.000 0.810 1439 A HN 0.587 nan 8.150 nan 0.000 0.446 1440 A N -0.836 121.977 122.820 -0.012 0.000 1.873 1440 A HA -0.061 4.259 4.320 -0.000 0.000 0.215 1440 A C 2.184 179.770 177.584 0.003 0.000 1.186 1440 A CA 1.751 53.795 52.037 0.012 0.000 0.616 1440 A CB -0.446 18.568 19.000 0.023 0.000 0.823 1440 A HN 0.412 nan 8.150 nan 0.000 0.442 1441 M N -0.629 118.941 119.600 -0.051 0.000 2.117 1441 M HA -0.135 4.345 4.480 -0.000 0.000 0.262 1441 M C 1.974 178.336 176.300 0.102 0.000 1.065 1441 M CA 1.670 56.958 55.300 -0.021 0.000 1.114 1441 M CB -1.554 30.994 32.600 -0.087 0.000 1.361 1441 M HN 0.640 nan 8.290 nan 0.000 0.408 1442 H N -0.429 118.678 119.070 0.062 0.000 2.321 1442 H HA -0.061 4.495 4.556 -0.000 0.000 0.300 1442 H C 2.117 177.470 175.328 0.042 0.000 1.087 1442 H CA 1.064 57.162 56.048 0.083 0.000 1.319 1442 H CB 0.044 29.896 29.762 0.150 0.000 1.379 1442 H HN 0.446 nan 8.280 nan 0.000 0.501 1443 A N 1.085 123.993 122.820 0.146 0.000 1.902 1443 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 1443 A C 2.382 179.973 177.584 0.012 0.000 1.181 1443 A CA 1.193 53.250 52.037 0.033 0.000 0.623 1443 A CB -0.738 18.254 19.000 -0.012 0.000 0.818 1443 A HN 0.266 nan 8.150 nan 0.000 0.443 1444 L N -0.814 120.429 121.223 0.034 0.000 2.056 1444 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 1444 L C 2.800 179.698 176.870 0.046 0.000 1.078 1444 L CA 1.717 56.575 54.840 0.030 0.000 0.749 1444 L CB -0.795 41.282 42.059 0.030 0.000 0.901 1444 L HN 0.350 nan 8.230 nan 0.000 0.433 1445 T N -1.140 113.456 114.554 0.069 0.000 2.708 1445 T HA -0.183 4.166 4.350 -0.000 0.000 0.266 1445 T C 1.478 176.228 174.700 0.083 0.000 1.037 1445 T CA 1.462 63.610 62.100 0.081 0.000 1.146 1445 T CB -0.240 68.687 68.868 0.098 0.000 0.865 1445 T HN 0.271 nan 8.240 nan 0.000 0.435 1446 D N 1.191 121.631 120.400 0.067 0.000 2.123 1446 D HA -0.024 4.616 4.640 -0.000 0.000 0.196 1446 D C 2.345 178.667 176.300 0.037 0.000 0.992 1446 D CA 1.243 55.268 54.000 0.042 0.000 0.833 1446 D CB -0.478 40.329 40.800 0.012 0.000 0.954 1446 D HN 0.384 nan 8.370 nan 0.000 0.455 1447 A N 0.499 123.331 122.820 0.021 0.000 1.883 1447 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 1447 A C 2.423 180.050 177.584 0.073 0.000 1.186 1447 A CA 1.017 53.074 52.037 0.033 0.000 0.624 1447 A CB -0.803 18.206 19.000 0.014 0.000 0.822 1447 A HN 0.231 nan 8.150 nan 0.000 0.444 1448 L N -0.735 120.535 121.223 0.078 0.000 2.046 1448 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 1448 L C 2.598 179.548 176.870 0.133 0.000 1.077 1448 L CA 1.093 55.997 54.840 0.106 0.000 0.747 1448 L CB -0.503 41.605 42.059 0.082 0.000 0.896 1448 L HN 0.385 nan 8.230 nan 0.000 0.432 1449 L N -1.243 120.042 121.223 0.104 0.000 2.046 1449 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 1449 L C 2.815 179.752 176.870 0.111 0.000 1.077 1449 L CA 1.315 56.215 54.840 0.099 0.000 0.747 1449 L CB -0.608 41.488 42.059 0.062 0.000 0.896 1449 L HN 0.223 nan 8.230 nan 0.000 0.432 1450 S N -0.184 115.568 115.700 0.087 0.000 2.382 1450 S HA -0.172 4.298 4.470 -0.000 0.000 0.228 1450 S C 2.049 176.693 174.600 0.074 0.000 1.027 1450 S CA 1.160 59.403 58.200 0.072 0.000 0.991 1450 S CB -0.129 63.112 63.200 0.068 0.000 0.823 1450 S HN 0.444 nan 8.310 nan 0.000 0.469 1451 A N -0.994 121.886 122.820 0.100 0.000 2.178 1451 A HA 0.061 4.381 4.320 -0.000 0.000 0.218 1451 A C 1.264 178.799 177.584 -0.081 0.000 1.157 1451 A CA 0.998 53.061 52.037 0.043 0.000 0.689 1451 A CB -0.493 18.568 19.000 0.102 0.000 0.787 1451 A HN 0.711 nan 8.150 nan 0.000 0.465 1452 Y N -1.452 118.860 120.300 0.019 0.000 2.641 1452 Y HA 0.377 4.927 4.550 -0.000 0.000 0.248 1452 Y C 1.540 177.445 175.900 0.007 0.000 1.170 1452 Y CA -0.103 58.005 58.100 0.014 0.000 1.201 1452 Y CB 0.421 38.889 38.460 0.014 0.000 1.232 1452 Y HN 0.372 nan 8.280 nan 0.000 0.537 1453 G N 1.026 109.878 108.800 0.086 0.000 2.249 1453 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.273 1453 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.273 1453 G C 0.742 175.675 174.900 0.055 0.000 1.036 1453 G CA 0.727 45.857 45.100 0.050 0.000 0.824 1453 G HN 0.478 nan 8.290 nan 0.000 0.504 1454 L N -0.577 120.688 121.223 0.070 0.000 2.558 1454 L HA 0.446 4.786 4.340 -0.000 0.000 0.225 1454 L C 1.876 178.737 176.870 -0.016 0.000 1.128 1454 L CA 0.894 55.753 54.840 0.032 0.000 0.868 1454 L CB -0.198 41.883 42.059 0.037 0.000 1.006 1454 L HN 1.029 nan 8.230 nan 0.000 0.454 1455 G N 0.552 109.346 108.800 -0.010 0.000 2.358 1455 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.198 1455 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.198 1455 G C -1.672 173.207 174.900 -0.035 0.000 1.220 1455 G CA -0.144 44.933 45.100 -0.037 0.000 1.187 1455 G HN 0.316 nan 8.290 nan 0.000 0.544 1456 D N -1.632 118.728 120.400 -0.067 0.000 2.664 1456 D HA 0.556 5.196 4.640 -0.000 0.000 0.292 1456 D C 1.620 177.871 176.300 -0.083 0.000 1.214 1456 D CA -0.108 53.864 54.000 -0.047 0.000 0.932 1456 D CB 0.190 40.969 40.800 -0.035 0.000 1.420 1456 D HN 1.293 nan 8.370 nan 0.000 0.471 1457 I N -2.543 118.008 120.570 -0.031 0.000 2.493 1457 I HA 0.124 4.294 4.170 -0.000 0.000 0.254 1457 I C 1.711 177.755 176.117 -0.122 0.000 1.160 1457 I CA 1.344 62.644 61.300 0.000 0.000 1.445 1457 I CB -0.648 37.329 38.000 -0.039 0.000 1.086 1457 I HN 0.423 nan 8.210 nan 0.000 0.433 1458 G N 1.876 110.607 108.800 -0.116 0.000 2.408 1458 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.217 1458 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.217 1458 G C 1.585 176.411 174.900 -0.124 0.000 1.150 1458 G CA 0.840 45.874 45.100 -0.109 0.000 0.776 1458 G HN 0.391 nan 8.290 nan 0.000 0.542 1459 L N 0.136 121.274 121.223 -0.141 0.000 2.023 1459 L HA 0.209 4.549 4.340 -0.000 0.000 0.205 1459 L C 2.510 179.228 176.870 -0.254 0.000 1.073 1459 L CA 1.445 56.193 54.840 -0.155 0.000 0.745 1459 L CB -0.259 41.720 42.059 -0.134 0.000 0.900 1459 L HN 0.143 nan 8.230 nan 0.000 0.435 1460 L N -1.886 119.064 121.223 -0.454 0.000 2.375 1460 L HA 0.040 4.380 4.340 -0.000 0.000 0.215 1460 L C 0.230 176.378 176.870 -1.203 0.000 1.108 1460 L CA 0.252 54.592 54.840 -0.833 0.000 0.830 1460 L CB 0.013 41.363 42.059 -1.182 0.000 0.959 1460 L HN 0.173 nan 8.230 nan 0.000 0.457 1461 F N 0.463 120.130 119.950 -0.473 0.000 2.597 1461 F HA 0.346 4.873 4.527 -0.000 0.000 0.336 1461 F C -2.115 173.488 175.800 -0.328 0.000 1.432 1461 F CA -2.566 55.009 58.000 -0.709 0.000 1.120 1461 F CB -0.218 37.925 39.000 -1.428 0.000 1.253 1461 F HN -0.111 nan 8.300 nan 0.000 0.546 1462 P HA 0.112 nan 4.420 nan 0.000 0.274 1462 P C 0.397 177.780 177.300 0.138 0.000 1.237 1462 P CA -0.153 62.975 63.100 0.046 0.000 0.793 1462 P CB 1.304 33.025 31.700 0.034 0.000 0.977 1463 D N 0.019 120.496 120.400 0.127 0.000 2.310 1463 D HA -0.112 4.528 4.640 -0.000 0.000 0.212 1463 D C 1.198 177.569 176.300 0.118 0.000 0.965 1463 D CA 1.299 55.390 54.000 0.151 0.000 0.879 1463 D CB -0.904 40.000 40.800 0.173 0.000 0.921 1463 D HN 0.437 nan 8.370 nan 0.000 0.510 1464 T N -1.289 113.323 114.554 0.096 0.000 2.951 1464 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 1464 T C 0.892 175.629 174.700 0.062 0.000 1.073 1464 T CA 0.377 62.517 62.100 0.068 0.000 1.134 1464 T CB -0.045 68.853 68.868 0.050 0.000 0.884 1464 T HN -0.049 nan 8.240 nan 0.000 0.479 1465 D N 3.020 123.479 120.400 0.098 0.000 2.339 1465 D HA 0.166 4.806 4.640 -0.000 0.000 0.241 1465 D C -1.420 174.885 176.300 0.007 0.000 1.183 1465 D CA -2.465 51.572 54.000 0.061 0.000 0.859 1465 D CB 1.777 42.672 40.800 0.158 0.000 1.067 1465 D HN 0.038 nan 8.370 nan 0.000 0.484 1466 P HA -0.150 nan 4.420 nan 0.000 0.220 1466 P C 0.921 178.129 177.300 -0.154 0.000 1.144 1466 P CA 0.907 63.967 63.100 -0.067 0.000 0.800 1466 P CB 0.313 31.968 31.700 -0.075 0.000 0.772 1467 R N -1.859 118.406 120.500 -0.391 0.000 2.189 1467 R HA -0.025 4.315 4.340 -0.000 0.000 0.218 1467 R C 1.976 178.018 176.300 -0.430 0.000 1.074 1467 R CA 1.217 56.933 56.100 -0.641 0.000 0.991 1467 R CB -0.449 29.115 30.300 -1.225 0.000 0.883 1467 R HN 0.381 nan 8.270 nan 0.000 0.457 1468 W N 0.395 121.810 121.300 0.192 0.000 2.792 1468 W HA 0.214 4.874 4.660 -0.000 0.000 0.262 1468 W C 0.750 177.438 176.519 0.281 0.000 1.212 1468 W CA -1.101 56.441 57.345 0.329 0.000 1.433 1468 W CB 0.346 29.988 29.460 0.302 0.000 1.004 1468 W HN -0.145 nan 8.180 nan 0.000 0.608 1469 R N 1.375 122.080 120.500 0.341 0.000 2.570 1469 R HA 0.276 4.616 4.340 -0.000 0.000 0.277 1469 R C 1.238 177.647 176.300 0.182 0.000 1.039 1469 R CA 1.480 57.724 56.100 0.240 0.000 1.065 1469 R CB 0.299 30.684 30.300 0.143 0.000 0.964 1469 R HN 0.280 nan 8.270 nan 0.000 0.428 1470 G N 2.336 111.232 108.800 0.160 0.000 2.205 1470 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.261 1470 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.261 1470 G C -0.211 174.726 174.900 0.063 0.000 0.980 1470 G CA 0.418 45.569 45.100 0.086 0.000 0.632 1470 G HN 0.658 nan 8.290 nan 0.000 0.533 1471 E N 0.793 121.066 120.200 0.122 0.000 2.349 1471 E HA 0.404 4.754 4.350 -0.000 0.000 0.265 1471 E C 0.963 177.429 176.600 -0.223 0.000 1.064 1471 E CA -0.497 55.894 56.400 -0.014 0.000 0.886 1471 E CB 0.831 30.579 29.700 0.081 0.000 1.036 1471 E HN 0.758 nan 8.360 nan 0.000 0.413 1472 R N 0.004 120.317 120.500 -0.312 0.000 2.582 1472 R HA 0.251 4.591 4.340 -0.000 0.000 0.271 1472 R C 0.627 176.546 176.300 -0.635 0.000 1.078 1472 R CA -0.361 55.505 56.100 -0.391 0.000 1.127 1472 R CB 0.384 30.482 30.300 -0.337 0.000 1.038 1472 R HN 0.198 nan 8.270 nan 0.000 0.500 1473 S N 0.375 115.772 115.700 -0.505 0.000 2.442 1473 S HA -0.182 4.287 4.470 -0.000 0.000 0.236 1473 S C 1.411 175.710 174.600 -0.501 0.000 1.007 1473 S CA 1.474 59.357 58.200 -0.529 0.000 0.965 1473 S CB -0.328 62.790 63.200 -0.137 0.000 0.773 1473 S HN 0.836 nan 8.310 nan 0.000 0.504 1474 E N 1.073 121.044 120.200 -0.381 0.000 2.204 1474 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 1474 E C 1.647 178.079 176.600 -0.280 0.000 0.989 1474 E CA 0.829 57.075 56.400 -0.256 0.000 0.824 1474 E CB -0.008 29.583 29.700 -0.182 0.000 0.756 1474 E HN 0.311 nan 8.360 nan 0.000 0.477 1475 V N 0.664 120.324 119.914 -0.423 0.000 2.358 1475 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 1475 V C 1.899 177.793 176.094 -0.333 0.000 1.047 1475 V CA 1.555 63.677 62.300 -0.297 0.000 1.035 1475 V CB -0.620 31.071 31.823 -0.221 0.000 0.658 1475 V HN 0.306 nan 8.190 nan 0.000 0.452 1476 F N -0.317 119.320 119.950 -0.521 0.000 2.146 1476 F HA -0.078 4.449 4.527 -0.000 0.000 0.298 1476 F C 2.094 177.521 175.800 -0.622 0.000 1.096 1476 F CA 0.888 58.192 58.000 -1.160 0.000 1.275 1476 F CB -1.383 36.758 39.000 -1.431 0.000 1.008 1476 F HN 0.099 nan 8.300 nan 0.000 0.480 1477 L N 0.454 121.570 121.223 -0.178 0.000 2.012 1477 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 1477 L C 2.581 179.424 176.870 -0.044 0.000 1.073 1477 L CA 1.687 56.484 54.840 -0.072 0.000 0.748 1477 L CB -0.408 41.619 42.059 -0.055 0.000 0.891 1477 L HN -0.112 nan 8.230 nan 0.000 0.431 1478 R N -0.134 120.332 120.500 -0.058 0.000 2.081 1478 R HA -0.190 4.149 4.340 -0.000 0.000 0.235 1478 R C 2.198 178.518 176.300 0.034 0.000 1.131 1478 R CA 1.525 57.620 56.100 -0.009 0.000 0.960 1478 R CB -0.982 29.317 30.300 -0.002 0.000 0.856 1478 R HN 0.500 nan 8.270 nan 0.000 0.436 1479 E N 1.011 121.239 120.200 0.046 0.000 2.072 1479 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 1479 E C 1.818 178.502 176.600 0.139 0.000 0.985 1479 E CA 1.519 58.004 56.400 0.141 0.000 0.801 1479 E CB -0.242 29.580 29.700 0.203 0.000 0.750 1479 E HN 0.257 nan 8.360 nan 0.000 0.452 1480 A N 0.472 123.374 122.820 0.136 0.000 1.908 1480 A HA -0.200 4.119 4.320 -0.000 0.000 0.218 1480 A C 2.321 179.930 177.584 0.042 0.000 1.181 1480 A CA 2.006 54.109 52.037 0.111 0.000 0.627 1480 A CB -0.623 18.444 19.000 0.112 0.000 0.818 1480 A HN 0.385 nan 8.150 nan 0.000 0.445 1481 M N -1.427 118.192 119.600 0.030 0.000 2.117 1481 M HA -0.164 4.316 4.480 -0.000 0.000 0.262 1481 M C 2.410 178.706 176.300 -0.006 0.000 1.065 1481 M CA 1.936 57.240 55.300 0.007 0.000 1.114 1481 M CB -0.352 32.254 32.600 0.010 0.000 1.361 1481 M HN 0.476 nan 8.290 nan 0.000 0.408 1482 R N 1.039 121.550 120.500 0.019 0.000 2.083 1482 R HA -0.156 4.184 4.340 -0.000 0.000 0.237 1482 R C 2.011 178.303 176.300 -0.013 0.000 1.137 1482 R CA 1.573 57.684 56.100 0.018 0.000 0.951 1482 R CB -0.380 29.955 30.300 0.059 0.000 0.851 1482 R HN 0.361 nan 8.270 nan 0.000 0.434 1483 L N 0.565 121.782 121.223 -0.011 0.000 2.046 1483 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 1483 L C 2.547 179.317 176.870 -0.167 0.000 1.077 1483 L CA 1.331 56.139 54.840 -0.055 0.000 0.747 1483 L CB -0.519 41.523 42.059 -0.029 0.000 0.896 1483 L HN 0.212 nan 8.230 nan 0.000 0.432 1484 V N -3.520 116.263 119.914 -0.218 0.000 2.591 1484 V HA -0.135 3.985 4.120 -0.000 0.000 0.249 1484 V C 2.024 177.895 176.094 -0.371 0.000 1.053 1484 V CA 1.204 63.203 62.300 -0.502 0.000 1.068 1484 V CB -0.600 30.968 31.823 -0.425 0.000 0.689 1484 V HN 0.398 nan 8.190 nan 0.000 0.462 1485 E N 1.383 121.480 120.200 -0.171 0.000 2.077 1485 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 1485 E C 2.365 178.912 176.600 -0.088 0.000 0.989 1485 E CA 1.407 57.749 56.400 -0.098 0.000 0.800 1485 E CB -0.407 29.266 29.700 -0.045 0.000 0.746 1485 E HN 0.713 nan 8.360 nan 0.000 0.452 1486 A N 1.056 123.823 122.820 -0.089 0.000 2.070 1486 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 1486 A C 1.818 179.361 177.584 -0.069 0.000 1.159 1486 A CA 1.093 53.094 52.037 -0.059 0.000 0.656 1486 A CB -0.261 18.713 19.000 -0.043 0.000 0.800 1486 A HN 0.071 nan 8.150 nan 0.000 0.453 1487 R N -1.429 118.985 120.500 -0.144 0.000 2.356 1487 R HA 0.274 4.614 4.340 -0.000 0.000 0.234 1487 R C 1.084 177.373 176.300 -0.018 0.000 0.929 1487 R CA 0.500 56.542 56.100 -0.097 0.000 1.084 1487 R CB 0.014 30.194 30.300 -0.200 0.000 1.105 1487 R HN 0.626 nan 8.270 nan 0.000 0.515 1488 G N 0.333 109.113 108.800 -0.033 0.000 2.141 1488 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.242 1488 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.242 1488 G C 0.226 175.153 174.900 0.045 0.000 0.982 1488 G CA -0.062 45.050 45.100 0.020 0.000 0.662 1488 G HN 0.489 nan 8.290 nan 0.000 0.527 1489 A N -0.530 122.289 122.820 -0.001 0.000 2.407 1489 A HA 0.694 5.014 4.320 -0.000 0.000 0.248 1489 A C 0.371 177.984 177.584 0.049 0.000 1.082 1489 A CA 0.548 52.629 52.037 0.075 0.000 0.785 1489 A CB 0.439 19.430 19.000 -0.016 0.000 1.020 1489 A HN 0.397 nan 8.150 nan 0.000 0.489 1490 K N 1.556 122.001 120.400 0.075 0.000 2.575 1490 K HA 0.368 4.688 4.320 -0.000 0.000 0.236 1490 K C -0.850 175.785 176.600 0.058 0.000 0.976 1490 K CA -0.414 55.904 56.287 0.050 0.000 0.985 1490 K CB 1.204 33.730 32.500 0.042 0.000 1.198 1490 K HN 0.581 nan 8.250 nan 0.000 0.464 1491 L N 3.340 124.594 121.223 0.052 0.000 2.578 1491 L HA -0.019 4.321 4.340 -0.000 0.000 0.279 1491 L C 0.301 177.196 176.870 0.042 0.000 1.227 1491 L CA 0.567 55.438 54.840 0.053 0.000 0.900 1491 L CB 0.363 42.447 42.059 0.042 0.000 1.144 1491 L HN 0.743 nan 8.230 nan 0.000 0.496 1492 L N 3.249 124.498 121.223 0.043 0.000 2.685 1492 L HA 0.414 4.754 4.340 -0.000 0.000 0.235 1492 L C 0.152 177.039 176.870 0.028 0.000 1.070 1492 L CA 0.684 55.544 54.840 0.033 0.000 0.888 1492 L CB 0.033 42.111 42.059 0.032 0.000 1.203 1492 L HN 0.841 nan 8.230 nan 0.000 0.499 1493 Q N -0.545 119.274 119.800 0.032 0.000 2.527 1493 Q HA 0.671 5.011 4.340 -0.000 0.000 0.280 1493 Q C -2.020 173.999 176.000 0.033 0.000 0.977 1493 Q CA -0.245 55.575 55.803 0.027 0.000 0.837 1493 Q CB 2.146 30.898 28.738 0.024 0.000 1.454 1493 Q HN 0.165 nan 8.270 nan 0.000 0.387 1494 A N 1.672 124.509 122.820 0.028 0.000 2.381 1494 A HA 0.722 5.042 4.320 -0.000 0.000 0.299 1494 A C -1.426 176.173 177.584 0.025 0.000 1.049 1494 A CA -0.396 51.659 52.037 0.030 0.000 0.715 1494 A CB 2.109 21.126 19.000 0.028 0.000 1.222 1494 A HN 0.380 nan 8.150 nan 0.000 0.428 1495 S N 2.456 118.175 115.700 0.032 0.000 2.552 1495 S HA 0.787 5.256 4.470 -0.000 0.000 0.314 1495 S C -0.735 173.886 174.600 0.035 0.000 1.099 1495 S CA -0.513 57.704 58.200 0.027 0.000 1.070 1495 S CB 0.159 63.378 63.200 0.032 0.000 0.998 1495 S HN 1.398 nan 8.310 nan 0.000 0.474 1496 L N 2.226 123.464 121.223 0.024 0.000 2.469 1496 L HA 0.938 5.278 4.340 -0.000 0.000 0.256 1496 L C -1.694 175.199 176.870 0.037 0.000 1.006 1496 L CA -1.126 53.735 54.840 0.034 0.000 0.832 1496 L CB 1.895 43.973 42.059 0.032 0.000 1.421 1496 L HN 0.297 nan 8.230 nan 0.000 0.410 1497 V N 2.647 122.594 119.914 0.056 0.000 2.487 1497 V HA 0.494 4.614 4.120 -0.000 0.000 0.298 1497 V C -0.118 176.039 176.094 0.105 0.000 1.028 1497 V CA -0.344 62.001 62.300 0.074 0.000 0.860 1497 V CB 1.714 33.579 31.823 0.069 0.000 0.991 1497 V HN 0.577 nan 8.190 nan 0.000 0.427 1498 L N 4.141 125.468 121.223 0.172 0.000 2.296 1498 L HA 0.632 4.972 4.340 -0.000 0.000 0.286 1498 L C -0.064 176.897 176.870 0.151 0.000 1.023 1498 L CA -0.160 54.783 54.840 0.171 0.000 0.812 1498 L CB 1.892 44.090 42.059 0.230 0.000 1.223 1498 L HN 0.583 nan 8.230 nan 0.000 0.421 1499 T N 5.472 120.084 114.554 0.097 0.000 2.809 1499 T HA 0.732 5.082 4.350 -0.000 0.000 0.284 1499 T C -0.544 174.192 174.700 0.059 0.000 0.992 1499 T CA -0.466 61.682 62.100 0.080 0.000 0.957 1499 T CB 1.281 70.190 68.868 0.068 0.000 0.942 1499 T HN 0.541 nan 8.240 nan 0.000 0.439 1500 L N 0.424 121.673 121.223 0.043 0.000 2.724 1500 L HA 0.623 4.963 4.340 -0.000 0.000 0.258 1500 L C -0.987 175.891 176.870 0.014 0.000 0.967 1500 L CA -0.994 53.863 54.840 0.028 0.000 0.891 1500 L CB 1.781 43.845 42.059 0.008 0.000 1.456 1500 L HN 0.192 nan 8.230 nan 0.000 0.416 1501 D N 0.796 121.205 120.400 0.015 0.000 2.305 1501 D HA 0.080 4.720 4.640 -0.000 0.000 0.206 1501 D C 0.177 176.475 176.300 -0.003 0.000 0.974 1501 D CA 0.822 54.829 54.000 0.011 0.000 0.871 1501 D CB 0.326 41.137 40.800 0.019 0.000 0.947 1501 D HN 0.616 nan 8.370 nan 0.000 0.516 1502 R N -0.154 120.336 120.500 -0.016 0.000 2.692 1502 R HA 0.445 4.785 4.340 -0.000 0.000 0.269 1502 R C -3.161 173.109 176.300 -0.051 0.000 1.030 1502 R CA -1.315 54.767 56.100 -0.029 0.000 0.882 1502 R CB 1.147 31.434 30.300 -0.021 0.000 1.250 1502 R HN -0.259 nan 8.270 nan 0.000 0.465 1503 P HA 0.139 nan 4.420 nan 0.000 0.289 1503 P C -0.918 176.350 177.300 -0.053 0.000 1.299 1503 P CA -0.517 62.554 63.100 -0.049 0.000 0.766 1503 P CB 0.573 32.243 31.700 -0.049 0.000 1.226 1504 K N 0.645 121.029 120.400 -0.027 0.000 2.368 1504 K HA 0.176 4.495 4.320 -0.000 0.000 0.282 1504 K C 1.037 177.608 176.600 -0.048 0.000 1.035 1504 K CA -0.119 56.147 56.287 -0.035 0.000 0.973 1504 K CB 0.441 32.937 32.500 -0.007 0.000 0.957 1504 K HN 0.414 nan 8.250 nan 0.000 0.474 1505 L N 1.989 123.088 121.223 -0.206 0.000 2.529 1505 L HA 0.021 4.361 4.340 -0.000 0.000 0.223 1505 L C 2.168 178.919 176.870 -0.197 0.000 1.113 1505 L CA 0.315 54.935 54.840 -0.367 0.000 0.861 1505 L CB -0.168 41.213 42.059 -1.131 0.000 1.012 1505 L HN 0.912 nan 8.230 nan 0.000 0.461 1506 G N 2.095 110.884 108.800 -0.018 0.000 2.574 1506 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.220 1506 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.220 1506 G C -0.691 174.246 174.900 0.063 0.000 1.173 1506 G CA 0.914 46.104 45.100 0.150 0.000 0.772 1506 G HN 0.317 nan 8.290 nan 0.000 0.585 1507 P HA 0.019 nan 4.420 nan 0.000 0.228 1507 P C 0.546 177.621 177.300 -0.375 0.000 1.151 1507 P CA 0.965 63.922 63.100 -0.239 0.000 0.770 1507 P CB -0.037 31.440 31.700 -0.372 0.000 0.786 1508 H N -2.510 116.564 119.070 0.007 0.000 2.586 1508 H HA 0.243 4.799 4.556 -0.000 0.000 0.273 1508 H C 1.997 177.380 175.328 0.091 0.000 0.997 1508 H CA -0.222 55.834 56.048 0.014 0.000 1.177 1508 H CB 0.076 29.808 29.762 -0.051 0.000 1.471 1508 H HN -0.068 nan 8.280 nan 0.000 0.538 1509 R N 1.778 122.429 120.500 0.252 0.000 2.096 1509 R HA -0.214 4.125 4.340 -0.000 0.000 0.240 1509 R C 2.110 178.521 176.300 0.185 0.000 1.139 1509 R CA 2.008 58.312 56.100 0.339 0.000 0.952 1509 R CB 0.034 30.514 30.300 0.300 0.000 0.854 1509 R HN 0.274 nan 8.270 nan 0.000 0.436 1510 K N -0.185 120.283 120.400 0.113 0.000 2.032 1510 K HA -0.135 4.185 4.320 -0.000 0.000 0.209 1510 K C 1.919 178.566 176.600 0.078 0.000 1.048 1510 K CA 1.691 58.021 56.287 0.072 0.000 0.927 1510 K CB -0.259 32.268 32.500 0.044 0.000 0.712 1510 K HN 0.247 nan 8.250 nan 0.000 0.441 1511 A N 1.161 124.037 122.820 0.093 0.000 1.930 1511 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 1511 A C 2.143 179.781 177.584 0.090 0.000 1.175 1511 A CA 1.194 53.282 52.037 0.086 0.000 0.627 1511 A CB -0.513 18.547 19.000 0.100 0.000 0.815 1511 A HN 0.345 nan 8.150 nan 0.000 0.443 1512 L N -0.655 120.645 121.223 0.128 0.000 2.027 1512 L HA -0.138 4.202 4.340 -0.000 0.000 0.206 1512 L C 2.520 179.450 176.870 0.100 0.000 1.074 1512 L CA 1.009 55.923 54.840 0.124 0.000 0.745 1512 L CB -0.570 41.608 42.059 0.198 0.000 0.898 1512 L HN 0.231 nan 8.230 nan 0.000 0.433 1513 V N -0.194 119.779 119.914 0.098 0.000 2.332 1513 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 1513 V C 2.112 178.230 176.094 0.040 0.000 1.055 1513 V CA 1.902 64.236 62.300 0.056 0.000 1.038 1513 V CB -0.575 31.270 31.823 0.037 0.000 0.651 1513 V HN 0.436 nan 8.190 nan 0.000 0.450 1514 D N -0.318 120.107 120.400 0.043 0.000 2.117 1514 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 1514 D C 2.415 178.730 176.300 0.026 0.000 0.987 1514 D CA 1.752 55.770 54.000 0.030 0.000 0.829 1514 D CB -0.315 40.503 40.800 0.030 0.000 0.961 1514 D HN 0.420 nan 8.370 nan 0.000 0.460 1515 S N -0.186 115.533 115.700 0.031 0.000 2.356 1515 S HA -0.084 4.386 4.470 -0.000 0.000 0.223 1515 S C 2.127 176.736 174.600 0.016 0.000 1.032 1515 S CA 0.671 58.884 58.200 0.021 0.000 1.005 1515 S CB -0.297 62.918 63.200 0.023 0.000 0.867 1515 S HN 0.181 nan 8.310 nan 0.000 0.449 1516 L N 1.048 122.285 121.223 0.024 0.000 2.046 1516 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 1516 L C 2.886 179.765 176.870 0.015 0.000 1.077 1516 L CA 1.527 56.379 54.840 0.019 0.000 0.747 1516 L CB -0.787 41.288 42.059 0.027 0.000 0.896 1516 L HN 0.427 nan 8.230 nan 0.000 0.432 1517 S N -0.033 115.677 115.700 0.016 0.000 2.368 1517 S HA -0.250 4.220 4.470 -0.000 0.000 0.225 1517 S C 2.191 176.796 174.600 0.010 0.000 1.030 1517 S CA 1.507 59.714 58.200 0.013 0.000 0.999 1517 S CB -0.130 63.078 63.200 0.013 0.000 0.844 1517 S HN 0.350 nan 8.310 nan 0.000 0.459 1518 R N -0.434 120.071 120.500 0.009 0.000 2.073 1518 R HA 0.027 4.367 4.340 -0.000 0.000 0.229 1518 R C 2.107 178.407 176.300 0.001 0.000 1.120 1518 R CA 1.347 57.450 56.100 0.005 0.000 0.967 1518 R CB -0.368 29.934 30.300 0.004 0.000 0.862 1518 R HN 0.374 nan 8.270 nan 0.000 0.436 1519 L N 0.328 121.550 121.223 -0.002 0.000 2.056 1519 L HA -0.053 4.287 4.340 -0.000 0.000 0.207 1519 L C 2.168 179.036 176.870 -0.003 0.000 1.078 1519 L CA 1.743 56.579 54.840 -0.008 0.000 0.749 1519 L CB -0.281 41.769 42.059 -0.015 0.000 0.901 1519 L HN 0.262 nan 8.230 nan 0.000 0.433 1520 M N -1.542 118.060 119.600 0.004 0.000 2.495 1520 M HA 0.105 4.585 4.480 -0.000 0.000 0.237 1520 M C -0.016 176.290 176.300 0.010 0.000 1.131 1520 M CA 0.062 55.367 55.300 0.008 0.000 1.032 1520 M CB 0.307 32.915 32.600 0.013 0.000 1.513 1520 M HN 0.065 nan 8.290 nan 0.000 0.488 1521 R N 1.199 121.704 120.500 0.008 0.000 3.264 1521 R HA -0.146 4.194 4.340 -0.000 0.000 0.251 1521 R C -1.291 175.016 176.300 0.011 0.000 0.971 1521 R CA 0.378 56.484 56.100 0.009 0.000 0.658 1521 R CB -2.439 27.867 30.300 0.009 0.000 1.095 1521 R HN 0.376 nan 8.270 nan 0.000 0.443 1522 L N 0.835 122.065 121.223 0.012 0.000 2.362 1522 L HA 0.584 4.924 4.340 -0.000 0.000 0.271 1522 L C -1.751 175.125 176.870 0.010 0.000 1.002 1522 L CA -2.454 52.394 54.840 0.012 0.000 0.818 1522 L CB 1.791 43.859 42.059 0.014 0.000 1.298 1522 L HN -0.119 nan 8.230 nan 0.000 0.420 1523 P HA 0.019 nan 4.420 nan 0.000 0.269 1523 P C -0.273 177.031 177.300 0.007 0.000 1.215 1523 P CA -0.214 62.891 63.100 0.008 0.000 0.780 1523 P CB 0.685 32.390 31.700 0.007 0.000 0.898 1524 Q N 1.300 121.104 119.800 0.006 0.000 2.291 1524 Q HA -0.157 4.183 4.340 -0.000 0.000 0.206 1524 Q C 1.337 177.336 176.000 -0.000 0.000 0.976 1524 Q CA 1.517 57.322 55.803 0.004 0.000 0.875 1524 Q CB -0.262 28.478 28.738 0.004 0.000 0.927 1524 Q HN 0.656 nan 8.270 nan 0.000 0.450 1525 D N -0.210 120.190 120.400 -0.000 0.000 2.347 1525 D HA -0.126 4.514 4.640 -0.000 0.000 0.215 1525 D C 1.146 177.445 176.300 -0.001 0.000 0.976 1525 D CA 0.401 54.400 54.000 -0.003 0.000 0.884 1525 D CB 0.037 40.836 40.800 -0.001 0.000 0.915 1525 D HN 0.050 nan 8.370 nan 0.000 0.526 1526 R N 0.332 120.834 120.500 0.003 0.000 2.468 1526 R HA 0.255 4.595 4.340 -0.000 0.000 0.280 1526 R C -0.013 176.291 176.300 0.007 0.000 0.963 1526 R CA -0.320 55.784 56.100 0.006 0.000 1.083 1526 R CB 0.866 31.172 30.300 0.011 0.000 1.200 1526 R HN 0.211 nan 8.270 nan 0.000 0.541 1527 I N 0.890 121.461 120.570 0.002 0.000 2.359 1527 I HA 0.265 4.435 4.170 -0.000 0.000 0.284 1527 I C 0.460 176.569 176.117 -0.013 0.000 1.018 1527 I CA -0.510 60.790 61.300 0.001 0.000 1.173 1527 I CB 1.339 39.342 38.000 0.004 0.000 1.326 1527 I HN -0.044 nan 8.210 nan 0.000 0.462 1528 G N 7.184 115.976 108.800 -0.013 0.000 2.655 1528 G HA2 0.485 4.444 3.960 -0.000 0.000 0.334 1528 G HA3 0.485 4.444 3.960 -0.000 0.000 0.334 1528 G C -0.998 173.872 174.900 -0.049 0.000 1.099 1528 G CA -0.279 44.802 45.100 -0.032 0.000 1.075 1528 G HN 0.404 nan 8.290 nan 0.000 0.463 1529 L N 3.561 124.725 121.223 -0.097 0.000 2.287 1529 L HA 0.784 5.124 4.340 -0.000 0.000 0.287 1529 L C 0.322 176.995 176.870 -0.328 0.000 1.022 1529 L CA -0.363 54.388 54.840 -0.147 0.000 0.814 1529 L CB 1.770 43.759 42.059 -0.116 0.000 1.217 1529 L HN 0.445 nan 8.230 nan 0.000 0.420 1530 T N 1.163 115.559 114.554 -0.262 0.000 2.893 1530 T HA 0.716 5.066 4.350 -0.000 0.000 0.291 1530 T C -0.667 173.926 174.700 -0.178 0.000 1.028 1530 T CA -0.532 61.376 62.100 -0.320 0.000 0.995 1530 T CB 1.201 69.994 68.868 -0.125 0.000 1.051 1530 T HN 0.190 nan 8.240 nan 0.000 0.470 1531 F N 1.177 121.141 119.950 0.024 0.000 2.495 1531 F HA 0.772 5.299 4.527 -0.000 0.000 0.327 1531 F C 0.407 176.221 175.800 0.023 0.000 1.103 1531 F CA -1.312 56.703 58.000 0.025 0.000 0.949 1531 F CB 1.920 40.937 39.000 0.027 0.000 1.142 1531 F HN 0.380 nan 8.300 nan 0.000 0.457 1532 K N 0.645 121.179 120.400 0.224 0.000 2.482 1532 K HA 0.585 4.905 4.320 -0.000 0.000 0.257 1532 K C -0.361 176.296 176.600 0.095 0.000 0.969 1532 K CA -0.680 55.683 56.287 0.127 0.000 0.842 1532 K CB 2.271 34.826 32.500 0.092 0.000 1.359 1532 K HN 0.736 nan 8.250 nan 0.000 0.441 1533 T N -2.954 111.641 114.554 0.068 0.000 2.923 1533 T HA 0.261 4.610 4.350 -0.000 0.000 0.281 1533 T C 0.979 175.705 174.700 0.044 0.000 0.995 1533 T CA -0.427 61.703 62.100 0.049 0.000 0.985 1533 T CB 1.159 70.049 68.868 0.038 0.000 1.114 1533 T HN 0.451 nan 8.240 nan 0.000 0.548 1534 S N -0.685 115.038 115.700 0.038 0.000 2.556 1534 S HA 0.103 4.573 4.470 -0.000 0.000 0.216 1534 S C 0.416 175.031 174.600 0.026 0.000 0.970 1534 S CA -0.132 58.088 58.200 0.033 0.000 0.912 1534 S CB -0.724 62.497 63.200 0.034 0.000 0.790 1534 S HN 0.788 nan 8.310 nan 0.000 0.504 1535 E N 0.461 120.677 120.200 0.026 0.000 2.440 1535 E HA -0.248 4.102 4.350 -0.000 0.000 0.246 1535 E C 0.994 177.605 176.600 0.019 0.000 1.165 1535 E CA 0.902 57.315 56.400 0.021 0.000 0.726 1535 E CB -2.202 27.510 29.700 0.020 0.000 1.271 1535 E HN 1.141 nan 8.360 nan 0.000 0.397 1536 G N -0.914 107.898 108.800 0.021 0.000 2.217 1536 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.246 1536 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.246 1536 G C 0.764 175.675 174.900 0.019 0.000 0.990 1536 G CA 0.405 45.517 45.100 0.020 0.000 0.627 1536 G HN 0.281 nan 8.290 nan 0.000 0.522 1537 L N 1.034 122.267 121.223 0.016 0.000 2.046 1537 L HA 0.561 4.901 4.340 -0.000 0.000 0.208 1537 L C 2.072 178.947 176.870 0.008 0.000 1.077 1537 L CA 3.052 57.897 54.840 0.008 0.000 0.747 1537 L CB -0.366 41.695 42.059 0.005 0.000 0.896 1537 L HN 1.149 nan 8.230 nan 0.000 0.432 1538 A N -1.285 121.548 122.820 0.022 0.000 3.355 1538 A HA 0.495 4.815 4.320 -0.000 0.000 0.290 1538 A C -1.913 175.726 177.584 0.091 0.000 0.973 1538 A CA -0.576 51.484 52.037 0.040 0.000 0.933 1538 A CB -0.117 18.885 19.000 0.003 0.000 1.138 1538 A HN 0.196 nan 8.150 nan 0.000 0.490 1539 P HA 0.011 nan 4.420 nan 0.000 0.233 1539 P C 0.708 178.054 177.300 0.077 0.000 1.167 1539 P CA 1.017 64.157 63.100 0.066 0.000 0.770 1539 P CB 0.433 32.160 31.700 0.045 0.000 0.837 1540 S N -1.169 114.612 115.700 0.135 0.000 2.664 1540 S HA 0.184 4.654 4.470 -0.000 0.000 0.245 1540 S C 0.098 174.671 174.600 -0.046 0.000 1.019 1540 S CA -0.383 57.848 58.200 0.052 0.000 0.996 1540 S CB -0.214 62.999 63.200 0.021 0.000 0.878 1540 S HN 0.263 nan 8.310 nan 0.000 0.493 1541 H N -0.244 118.838 119.070 0.019 0.000 2.821 1541 H HA 0.489 5.045 4.556 -0.000 0.000 0.373 1541 H C -1.077 174.268 175.328 0.029 0.000 1.165 1541 H CA -0.581 55.484 56.048 0.029 0.000 1.154 1541 H CB 2.068 31.843 29.762 0.021 0.000 1.765 1541 H HN 0.075 nan 8.280 nan 0.000 0.549 1542 V N 2.116 122.128 119.914 0.162 0.000 2.547 1542 V HA 0.304 4.424 4.120 -0.000 0.000 0.299 1542 V C -0.942 175.233 176.094 0.134 0.000 1.040 1542 V CA -0.264 62.106 62.300 0.116 0.000 0.913 1542 V CB 1.689 33.559 31.823 0.078 0.000 0.992 1542 V HN 0.757 nan 8.190 nan 0.000 0.449 1543 Q N 4.310 124.168 119.800 0.096 0.000 2.375 1543 Q HA 0.845 5.185 4.340 -0.000 0.000 0.271 1543 Q C -1.045 174.995 176.000 0.067 0.000 1.074 1543 Q CA -0.662 55.185 55.803 0.074 0.000 0.808 1543 Q CB 2.394 31.162 28.738 0.050 0.000 1.327 1543 Q HN 1.004 nan 8.270 nan 0.000 0.441 1544 A N 2.169 125.021 122.820 0.053 0.000 2.449 1544 A HA 0.827 5.147 4.320 -0.000 0.000 0.302 1544 A C -1.205 176.377 177.584 -0.003 0.000 1.048 1544 A CA -0.678 51.384 52.037 0.041 0.000 0.708 1544 A CB 1.510 20.540 19.000 0.049 0.000 1.274 1544 A HN 0.714 nan 8.150 nan 0.000 0.410 1545 R N 0.295 120.788 120.500 -0.011 0.000 2.621 1545 R HA 0.742 5.082 4.340 -0.000 0.000 0.284 1545 R C -0.889 175.366 176.300 -0.076 0.000 0.998 1545 R CA -0.456 55.587 56.100 -0.096 0.000 0.895 1545 R CB 2.520 32.821 30.300 0.002 0.000 1.195 1545 R HN 1.023 nan 8.270 nan 0.000 0.450 1546 A N 2.183 124.885 122.820 -0.198 0.000 2.449 1546 A HA 0.699 5.019 4.320 -0.000 0.000 0.302 1546 A C -1.176 176.401 177.584 -0.011 0.000 1.048 1546 A CA -0.639 51.358 52.037 -0.065 0.000 0.708 1546 A CB 1.876 20.848 19.000 -0.046 0.000 1.274 1546 A HN 0.369 nan 8.150 nan 0.000 0.410 1547 V N 2.021 121.993 119.914 0.098 0.000 2.555 1547 V HA 0.678 4.798 4.120 -0.000 0.000 0.302 1547 V C -0.071 176.075 176.094 0.087 0.000 1.038 1547 V CA -0.409 61.981 62.300 0.149 0.000 0.887 1547 V CB 1.618 33.541 31.823 0.167 0.000 0.991 1547 V HN 1.173 nan 8.190 nan 0.000 0.434 1548 V N 3.144 123.109 119.914 0.085 0.000 2.864 1548 V HA 0.841 4.961 4.120 -0.000 0.000 0.314 1548 V C -1.059 175.074 176.094 0.065 0.000 1.073 1548 V CA -1.018 61.322 62.300 0.068 0.000 0.956 1548 V CB 1.959 33.823 31.823 0.068 0.000 1.023 1548 V HN 0.666 nan 8.190 nan 0.000 0.435 1549 L N 3.610 124.866 121.223 0.055 0.000 2.385 1549 L HA 0.868 5.208 4.340 -0.000 0.000 0.273 1549 L C -1.217 175.687 176.870 0.056 0.000 0.990 1549 L CA -0.276 54.593 54.840 0.048 0.000 0.821 1549 L CB 1.503 43.584 42.059 0.036 0.000 1.279 1549 L HN 0.783 nan 8.230 nan 0.000 0.412 1550 L N 4.259 125.520 121.223 0.063 0.000 2.381 1550 L HA 0.784 5.124 4.340 -0.000 0.000 0.268 1550 L C -0.698 176.213 176.870 0.068 0.000 0.997 1550 L CA -0.480 54.412 54.840 0.086 0.000 0.818 1550 L CB 1.916 44.070 42.059 0.157 0.000 1.310 1550 L HN 0.683 nan 8.230 nan 0.000 0.416 1551 D N 0.000 120.440 120.400 0.067 0.000 6.856 1551 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 1551 D CA 0.000 54.031 54.000 0.052 0.000 0.868 1551 D CB 0.000 40.831 40.800 0.052 0.000 0.688 1551 D HN 0.000 nan 8.370 nan 0.000 0.683