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 1iv1_1_F DATA FIRST_RESID 1402 DATA SEQUENCE RIGYGEDSHR LEEGRPLYLC GLLIPSPVGA LAHSDGDAAL HALTDALLSA DATA SEQUENCE YGLGDIGLLF PDTDPRWRGE RSEVFLREAL RLVEARGAKL LQASLVLTLD DATA SEQUENCE RPKLGPHRKA LVDSLSRLLR 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 0.000 176.294 176.300 -0.011 0.000 0.893 1402 R CA 0.000 56.068 56.100 -0.053 0.000 0.921 1402 R CB 0.000 30.229 30.300 -0.118 0.000 0.687 1403 I N 0.761 121.324 120.570 -0.013 0.000 2.828 1403 I HA 0.811 4.981 4.170 -0.000 0.000 0.302 1403 I C -0.300 175.840 176.117 0.037 0.000 1.101 1403 I CA -0.297 61.015 61.300 0.020 0.000 1.031 1403 I CB 2.544 40.553 38.000 0.015 0.000 1.231 1403 I HN 0.714 nan 8.210 nan 0.000 0.427 1404 G N 2.976 111.822 108.800 0.075 0.000 2.698 1404 G HA2 0.532 4.492 3.960 -0.000 0.000 0.293 1404 G HA3 0.532 4.492 3.960 -0.000 0.000 0.293 1404 G C -2.500 172.503 174.900 0.172 0.000 1.437 1404 G CA -0.381 44.781 45.100 0.103 0.000 0.852 1404 G HN 0.397 nan 8.290 nan 0.000 0.499 1405 Y N 0.000 120.313 120.300 0.020 0.000 2.492 1405 Y HA 0.741 5.290 4.550 -0.000 0.000 0.346 1405 Y C 0.074 175.991 175.900 0.027 0.000 0.997 1405 Y CA -0.231 57.882 58.100 0.022 0.000 1.025 1405 Y CB 2.358 40.826 38.460 0.013 0.000 1.263 1405 Y HN 1.002 nan 8.280 nan 0.000 0.454 1406 G N 3.597 112.075 108.800 -0.537 0.000 2.692 1406 G HA2 0.628 4.588 3.960 -0.000 0.000 0.291 1406 G HA3 0.628 4.588 3.960 -0.000 0.000 0.291 1406 G C -2.020 172.590 174.900 -0.483 0.000 1.423 1406 G CA -1.015 43.843 45.100 -0.403 0.000 0.843 1406 G HN 0.563 nan 8.290 nan 0.000 0.486 1407 E N -0.232 119.808 120.200 -0.268 0.000 2.356 1407 E HA 0.534 4.884 4.350 -0.000 0.000 0.275 1407 E C -1.945 174.617 176.600 -0.064 0.000 0.904 1407 E CA -0.817 55.479 56.400 -0.173 0.000 0.757 1407 E CB 3.174 32.786 29.700 -0.147 0.000 1.232 1407 E HN 0.362 nan 8.360 nan 0.000 0.442 1408 D N 0.464 120.849 120.400 -0.025 0.000 2.736 1408 D HA 0.443 5.083 4.640 -0.000 0.000 0.223 1408 D C -1.760 174.513 176.300 -0.045 0.000 1.231 1408 D CA -0.321 53.668 54.000 -0.018 0.000 0.818 1408 D CB 1.976 42.850 40.800 0.124 0.000 1.587 1408 D HN 0.400 nan 8.370 nan 0.000 0.463 1409 S N 0.975 116.559 115.700 -0.194 0.000 2.540 1409 S HA 0.782 5.252 4.470 -0.000 0.000 0.275 1409 S C -1.345 173.048 174.600 -0.345 0.000 1.123 1409 S CA -0.853 57.285 58.200 -0.103 0.000 0.907 1409 S CB 1.526 64.728 63.200 0.003 0.000 1.081 1409 S HN 0.475 nan 8.310 nan 0.000 0.476 1410 H N -0.077 119.076 119.070 0.137 0.000 2.806 1410 H HA 0.606 5.162 4.556 -0.000 0.000 0.367 1410 H C -0.357 174.938 175.328 -0.054 0.000 1.136 1410 H CA -0.685 55.407 56.048 0.073 0.000 1.178 1410 H CB 1.144 30.931 29.762 0.041 0.000 1.718 1410 H HN 0.711 nan 8.280 nan 0.000 0.540 1411 R N 1.932 122.364 120.500 -0.114 0.000 2.570 1411 R HA 0.201 4.540 4.340 -0.000 0.000 0.277 1411 R C -0.831 175.365 176.300 -0.173 0.000 1.039 1411 R CA -0.057 55.773 56.100 -0.451 0.000 1.065 1411 R CB 0.224 30.342 30.300 -0.304 0.000 0.964 1411 R HN 0.536 nan 8.270 nan 0.000 0.428 1412 L N 3.213 124.322 121.223 -0.190 0.000 2.334 1412 L HA 0.479 4.819 4.340 -0.000 0.000 0.275 1412 L C -0.389 176.435 176.870 -0.077 0.000 1.036 1412 L CA -0.501 54.285 54.840 -0.091 0.000 0.807 1412 L CB 1.875 43.892 42.059 -0.069 0.000 1.231 1412 L HN 0.658 nan 8.230 nan 0.000 0.438 1413 E N 0.495 120.664 120.200 -0.053 0.000 2.366 1413 E HA 0.335 4.685 4.350 -0.000 0.000 0.278 1413 E C -1.441 175.138 176.600 -0.035 0.000 0.923 1413 E CA -0.743 55.633 56.400 -0.040 0.000 0.761 1413 E CB 1.912 31.594 29.700 -0.029 0.000 1.231 1413 E HN 0.326 nan 8.360 nan 0.000 0.443 1414 E N 0.334 120.516 120.200 -0.029 0.000 2.392 1414 E HA 0.420 4.770 4.350 -0.000 0.000 0.264 1414 E C 0.841 177.425 176.600 -0.026 0.000 1.024 1414 E CA 1.364 57.747 56.400 -0.028 0.000 0.903 1414 E CB 0.552 30.239 29.700 -0.022 0.000 0.963 1414 E HN 0.720 nan 8.360 nan 0.000 0.432 1415 G N 2.407 111.188 108.800 -0.032 0.000 2.143 1415 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.248 1415 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.248 1415 G C 0.004 174.885 174.900 -0.032 0.000 0.991 1415 G CA 0.045 45.127 45.100 -0.030 0.000 0.689 1415 G HN 0.346 nan 8.290 nan 0.000 0.522 1416 R N 0.199 120.673 120.500 -0.044 0.000 2.589 1416 R HA 0.493 4.833 4.340 -0.000 0.000 0.293 1416 R C -2.673 173.570 176.300 -0.094 0.000 0.963 1416 R CA -1.909 54.164 56.100 -0.045 0.000 0.905 1416 R CB 1.834 32.116 30.300 -0.030 0.000 1.144 1416 R HN 0.052 nan 8.270 nan 0.000 0.459 1417 P HA 0.092 nan 4.420 nan 0.000 0.279 1417 P C -1.034 176.033 177.300 -0.390 0.000 1.239 1417 P CA -0.592 62.341 63.100 -0.278 0.000 0.789 1417 P CB 0.595 32.110 31.700 -0.308 0.000 0.933 1418 L N 4.720 125.666 121.223 -0.463 0.000 2.264 1418 L HA 0.413 4.753 4.340 -0.000 0.000 0.289 1418 L C -1.327 175.199 176.870 -0.575 0.000 1.044 1418 L CA -0.463 54.140 54.840 -0.395 0.000 0.807 1418 L CB -0.359 41.539 42.059 -0.268 0.000 1.192 1418 L HN 0.224 nan 8.230 nan 0.000 0.425 1419 Y N 5.594 125.804 120.300 -0.151 0.000 2.377 1419 Y HA 0.738 5.287 4.550 -0.000 0.000 0.339 1419 Y C -0.445 175.355 175.900 -0.168 0.000 1.011 1419 Y CA -0.667 57.339 58.100 -0.156 0.000 1.093 1419 Y CB 1.651 40.018 38.460 -0.156 0.000 1.201 1419 Y HN 0.424 nan 8.280 nan 0.000 0.455 1420 L N 2.057 123.287 121.223 0.011 0.000 2.543 1420 L HA 0.288 4.628 4.340 -0.000 0.000 0.265 1420 L C -0.569 176.296 176.870 -0.009 0.000 0.945 1420 L CA -0.903 53.917 54.840 -0.033 0.000 0.869 1420 L CB 2.102 44.119 42.059 -0.071 0.000 1.294 1420 L HN 0.919 nan 8.230 nan 0.000 0.405 1421 C N 2.631 121.926 119.300 -0.008 0.000 4.274 1421 C HA -0.135 4.325 4.460 -0.000 0.000 0.297 1421 C C 1.562 176.550 174.990 -0.003 0.000 1.446 1421 C CA 0.878 59.899 59.018 0.006 0.000 2.016 1421 C CB -2.438 25.325 27.740 0.038 0.000 1.273 1421 C HN 1.399 nan 8.230 nan 0.000 0.782 1422 G N -1.503 107.285 108.800 -0.020 0.000 2.217 1422 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.246 1422 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.246 1422 G C -0.066 174.848 174.900 0.024 0.000 0.990 1422 G CA 0.325 45.405 45.100 -0.033 0.000 0.627 1422 G HN 0.737 nan 8.290 nan 0.000 0.522 1423 L N 0.807 122.065 121.223 0.058 0.000 2.325 1423 L HA 0.604 4.943 4.340 -0.000 0.000 0.278 1423 L C 0.739 177.670 176.870 0.101 0.000 1.023 1423 L CA -0.984 53.897 54.840 0.067 0.000 0.811 1423 L CB 1.837 43.897 42.059 0.003 0.000 1.249 1423 L HN 0.086 nan 8.230 nan 0.000 0.431 1424 L N 4.244 125.509 121.223 0.070 0.000 2.369 1424 L HA 0.261 4.601 4.340 -0.000 0.000 0.279 1424 L C -0.543 176.184 176.870 -0.237 0.000 1.108 1424 L CA -0.239 54.500 54.840 -0.167 0.000 0.852 1424 L CB 0.431 42.430 42.059 -0.099 0.000 1.169 1424 L HN 0.413 nan 8.230 nan 0.000 0.452 1425 I N 7.039 127.402 120.570 -0.345 0.000 2.339 1425 I HA 0.327 4.497 4.170 -0.000 0.000 0.290 1425 I C -2.029 173.894 176.117 -0.324 0.000 0.994 1425 I CA -2.591 58.462 61.300 -0.412 0.000 1.191 1425 I CB 1.204 38.915 38.000 -0.481 0.000 1.343 1425 I HN 0.338 nan 8.210 nan 0.000 0.458 1426 P HA 0.080 nan 4.420 nan 0.000 0.261 1426 P C -0.279 176.945 177.300 -0.127 0.000 1.183 1426 P CA 0.468 63.485 63.100 -0.138 0.000 0.761 1426 P CB 0.631 32.302 31.700 -0.048 0.000 0.785 1427 S N 3.223 118.852 115.700 -0.118 0.000 2.580 1427 S HA 0.399 4.868 4.470 -0.000 0.000 0.281 1427 S C -2.142 172.407 174.600 -0.085 0.000 1.129 1427 S CA -0.954 57.185 58.200 -0.101 0.000 0.862 1427 S CB 0.809 63.930 63.200 -0.132 0.000 1.090 1427 S HN 0.206 nan 8.310 nan 0.000 0.451 1428 P HA 0.076 nan 4.420 nan 0.000 0.221 1428 P C 0.439 177.705 177.300 -0.056 0.000 1.150 1428 P CA 0.942 64.012 63.100 -0.051 0.000 0.800 1428 P CB -0.238 31.440 31.700 -0.037 0.000 0.787 1429 V N -3.973 115.901 119.914 -0.067 0.000 2.876 1429 V HA 0.963 5.083 4.120 -0.000 0.000 0.312 1429 V C -0.402 175.639 176.094 -0.088 0.000 1.085 1429 V CA -0.601 61.660 62.300 -0.066 0.000 0.945 1429 V CB 1.787 33.578 31.823 -0.053 0.000 1.017 1429 V HN 0.145 nan 8.190 nan 0.000 0.428 1430 G N 1.122 109.874 108.800 -0.080 0.000 2.672 1430 G HA2 0.768 4.728 3.960 -0.000 0.000 0.292 1430 G HA3 0.768 4.728 3.960 -0.000 0.000 0.292 1430 G C -0.681 174.182 174.900 -0.062 0.000 1.375 1430 G CA -0.492 44.550 45.100 -0.096 0.000 0.890 1430 G HN 1.616 nan 8.290 nan 0.000 0.476 1431 A N 0.841 123.622 122.820 -0.064 0.000 2.410 1431 A HA 0.486 4.806 4.320 -0.000 0.000 0.292 1431 A C 0.392 177.978 177.584 0.003 0.000 1.232 1431 A CA -0.387 51.625 52.037 -0.041 0.000 0.893 1431 A CB -0.043 18.865 19.000 -0.154 0.000 1.131 1431 A HN 1.560 nan 8.150 nan 0.000 0.530 1432 L N 3.131 124.364 121.223 0.018 0.000 2.700 1432 L HA 0.365 4.705 4.340 -0.000 0.000 0.276 1432 L C 0.185 177.109 176.870 0.090 0.000 1.200 1432 L CA 1.388 56.252 54.840 0.041 0.000 0.951 1432 L CB -0.678 41.389 42.059 0.014 0.000 1.226 1432 L HN 1.207 nan 8.230 nan 0.000 0.489 1433 A N 3.395 126.282 122.820 0.112 0.000 2.594 1433 A HA 0.354 4.674 4.320 -0.000 0.000 0.301 1433 A C 0.353 178.072 177.584 0.225 0.000 1.022 1433 A CA -0.515 51.615 52.037 0.155 0.000 0.738 1433 A CB 0.093 19.244 19.000 0.251 0.000 1.263 1433 A HN 0.707 nan 8.150 nan 0.000 0.409 1434 H N 1.012 120.153 119.070 0.118 0.000 2.394 1434 H HA -0.128 4.428 4.556 -0.000 0.000 0.297 1434 H C 1.966 177.368 175.328 0.124 0.000 1.113 1434 H CA 2.158 58.269 56.048 0.104 0.000 1.277 1434 H CB -0.218 29.602 29.762 0.095 0.000 1.370 1434 H HN 0.828 nan 8.280 nan 0.000 0.506 1435 S N 0.418 116.298 115.700 0.300 0.000 2.481 1435 S HA 0.056 4.526 4.470 -0.000 0.000 0.267 1435 S C 1.052 175.748 174.600 0.160 0.000 1.174 1435 S CA -0.074 58.287 58.200 0.269 0.000 1.027 1435 S CB 0.395 63.837 63.200 0.403 0.000 1.117 1435 S HN 0.376 nan 8.310 nan 0.000 0.495 1436 D N -1.389 119.064 120.400 0.089 0.000 2.328 1436 D HA 0.255 4.895 4.640 -0.000 0.000 0.221 1436 D C 1.200 177.479 176.300 -0.036 0.000 1.072 1436 D CA 0.345 54.342 54.000 -0.005 0.000 0.850 1436 D CB -0.954 39.685 40.800 -0.268 0.000 0.922 1436 D HN 0.995 nan 8.370 nan 0.000 0.516 1437 G N 1.039 109.776 108.800 -0.105 0.000 2.258 1437 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.274 1437 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.274 1437 G C -0.141 174.249 174.900 -0.850 0.000 1.021 1437 G CA 0.216 44.898 45.100 -0.697 0.000 0.798 1437 G HN 0.507 nan 8.290 nan 0.000 0.507 1438 D N 0.478 120.519 120.400 -0.598 0.000 2.398 1438 D HA 0.493 5.133 4.640 -0.000 0.000 0.250 1438 D C 1.624 177.575 176.300 -0.581 0.000 1.287 1438 D CA 0.540 54.261 54.000 -0.466 0.000 0.992 1438 D CB 0.275 40.884 40.800 -0.319 0.000 1.071 1438 D HN 0.390 nan 8.370 nan 0.000 0.514 1439 A N 3.904 126.588 122.820 -0.226 0.000 1.940 1439 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 1439 A C 2.155 179.761 177.584 0.037 0.000 1.176 1439 A CA 1.754 53.864 52.037 0.120 0.000 0.631 1439 A CB -0.339 18.808 19.000 0.244 0.000 0.814 1439 A HN 0.595 nan 8.150 nan 0.000 0.446 1440 A N -0.224 122.589 122.820 -0.011 0.000 1.898 1440 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 1440 A C 2.137 179.733 177.584 0.021 0.000 1.181 1440 A CA 1.452 53.502 52.037 0.020 0.000 0.620 1440 A CB -0.572 18.444 19.000 0.028 0.000 0.819 1440 A HN 0.473 nan 8.150 nan 0.000 0.442 1441 L N -1.467 119.742 121.223 -0.023 0.000 2.141 1441 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 1441 L C 2.477 179.441 176.870 0.158 0.000 1.094 1441 L CA 1.278 56.137 54.840 0.031 0.000 0.763 1441 L CB -0.852 41.201 42.059 -0.010 0.000 0.908 1441 L HN 0.541 nan 8.230 nan 0.000 0.437 1442 H N -0.189 118.935 119.070 0.090 0.000 2.290 1442 H HA -0.167 4.389 4.556 -0.000 0.000 0.298 1442 H C 2.409 177.774 175.328 0.061 0.000 1.087 1442 H CA 0.818 56.934 56.048 0.114 0.000 1.291 1442 H CB 0.045 29.911 29.762 0.174 0.000 1.369 1442 H HN 0.396 nan 8.280 nan 0.000 0.492 1443 A N 1.329 124.250 122.820 0.169 0.000 1.873 1443 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 1443 A C 2.449 180.047 177.584 0.023 0.000 1.193 1443 A CA 1.562 53.625 52.037 0.044 0.000 0.629 1443 A CB -1.003 18.002 19.000 0.007 0.000 0.826 1443 A HN 0.292 nan 8.150 nan 0.000 0.447 1444 L N -0.826 120.425 121.223 0.047 0.000 2.042 1444 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 1444 L C 2.818 179.724 176.870 0.060 0.000 1.076 1444 L CA 1.889 56.756 54.840 0.045 0.000 0.749 1444 L CB -0.800 41.287 42.059 0.047 0.000 0.893 1444 L HN 0.403 nan 8.230 nan 0.000 0.432 1445 T N -1.458 113.150 114.554 0.091 0.000 2.777 1445 T HA -0.159 4.190 4.350 -0.000 0.000 0.266 1445 T C 1.480 176.233 174.700 0.089 0.000 1.040 1445 T CA 1.274 63.438 62.100 0.106 0.000 1.141 1445 T CB -0.185 68.775 68.868 0.154 0.000 0.868 1445 T HN 0.266 nan 8.240 nan 0.000 0.444 1446 D N 1.205 121.645 120.400 0.068 0.000 2.144 1446 D HA 0.025 4.665 4.640 -0.000 0.000 0.199 1446 D C 2.290 178.605 176.300 0.026 0.000 0.984 1446 D CA 1.060 55.078 54.000 0.031 0.000 0.834 1446 D CB -0.354 40.447 40.800 0.001 0.000 0.955 1446 D HN 0.375 nan 8.370 nan 0.000 0.465 1447 A N 0.309 123.141 122.820 0.019 0.000 1.930 1447 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 1447 A C 2.366 179.989 177.584 0.065 0.000 1.175 1447 A CA 0.780 52.837 52.037 0.033 0.000 0.627 1447 A CB -0.610 18.405 19.000 0.025 0.000 0.815 1447 A HN 0.219 nan 8.150 nan 0.000 0.443 1448 L N -0.691 120.574 121.223 0.070 0.000 2.056 1448 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 1448 L C 2.549 179.479 176.870 0.100 0.000 1.078 1448 L CA 0.963 55.857 54.840 0.090 0.000 0.749 1448 L CB -0.492 41.616 42.059 0.081 0.000 0.901 1448 L HN 0.382 nan 8.230 nan 0.000 0.433 1449 L N -1.281 119.987 121.223 0.076 0.000 2.017 1449 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 1449 L C 2.806 179.718 176.870 0.069 0.000 1.073 1449 L CA 1.207 56.083 54.840 0.060 0.000 0.745 1449 L CB -0.655 41.414 42.059 0.017 0.000 0.894 1449 L HN 0.204 nan 8.230 nan 0.000 0.432 1450 S N -0.244 115.490 115.700 0.057 0.000 2.383 1450 S HA -0.206 4.264 4.470 -0.000 0.000 0.229 1450 S C 2.062 176.700 174.600 0.063 0.000 1.030 1450 S CA 1.318 59.550 58.200 0.054 0.000 1.002 1450 S CB -0.131 63.103 63.200 0.057 0.000 0.829 1450 S HN 0.466 nan 8.310 nan 0.000 0.467 1451 A N -1.202 121.669 122.820 0.084 0.000 2.067 1451 A HA 0.055 4.375 4.320 -0.000 0.000 0.219 1451 A C 1.448 179.039 177.584 0.011 0.000 1.158 1451 A CA 1.009 53.080 52.037 0.056 0.000 0.661 1451 A CB -0.476 18.579 19.000 0.092 0.000 0.801 1451 A HN 0.688 nan 8.150 nan 0.000 0.452 1452 Y N -0.473 119.836 120.300 0.015 0.000 2.636 1452 Y HA 0.382 4.931 4.550 -0.000 0.000 0.260 1452 Y C 1.265 177.166 175.900 0.003 0.000 1.177 1452 Y CA -0.119 57.987 58.100 0.010 0.000 1.209 1452 Y CB 0.244 38.711 38.460 0.011 0.000 1.166 1452 Y HN 0.371 nan 8.280 nan 0.000 0.531 1453 G N 1.786 110.641 108.800 0.092 0.000 2.292 1453 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.221 1453 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.221 1453 G C 0.071 175.010 174.900 0.064 0.000 0.657 1453 G CA 0.615 45.748 45.100 0.055 0.000 1.036 1453 G HN 0.534 nan 8.290 nan 0.000 0.309 1454 L N 1.171 122.416 121.223 0.037 0.000 3.360 1454 L HA 0.501 4.841 4.340 -0.000 0.000 0.303 1454 L C 1.620 178.462 176.870 -0.046 0.000 1.218 1454 L CA 0.250 55.091 54.840 0.001 0.000 1.059 1454 L CB 0.072 42.133 42.059 0.003 0.000 1.468 1454 L HN 1.616 nan 8.230 nan 0.000 0.614 1455 G N 1.567 110.345 108.800 -0.036 0.000 2.594 1455 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.217 1455 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.217 1455 G C -1.480 173.381 174.900 -0.064 0.000 1.163 1455 G CA 0.023 45.088 45.100 -0.058 0.000 1.074 1455 G HN 0.339 nan 8.290 nan 0.000 0.589 1456 D N -1.202 119.137 120.400 -0.103 0.000 2.798 1456 D HA 0.587 5.227 4.640 -0.000 0.000 0.308 1456 D C 1.586 177.792 176.300 -0.157 0.000 1.187 1456 D CA -0.107 53.838 54.000 -0.092 0.000 1.033 1456 D CB 0.149 40.910 40.800 -0.065 0.000 1.445 1456 D HN 1.209 nan 8.370 nan 0.000 0.550 1457 I N -2.729 117.775 120.570 -0.110 0.000 2.617 1457 I HA 0.209 4.379 4.170 -0.000 0.000 0.256 1457 I C 1.828 177.832 176.117 -0.189 0.000 1.167 1457 I CA 0.912 62.142 61.300 -0.116 0.000 1.469 1457 I CB -0.586 37.385 38.000 -0.049 0.000 1.098 1457 I HN 0.415 nan 8.210 nan 0.000 0.436 1458 G N 2.360 111.073 108.800 -0.144 0.000 2.450 1458 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.220 1458 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.220 1458 G C 1.608 176.427 174.900 -0.136 0.000 1.130 1458 G CA 1.317 46.346 45.100 -0.119 0.000 0.760 1458 G HN 0.491 nan 8.290 nan 0.000 0.557 1459 L N -0.376 120.744 121.223 -0.173 0.000 2.130 1459 L HA 0.345 4.685 4.340 -0.000 0.000 0.200 1459 L C 2.422 179.116 176.870 -0.294 0.000 1.075 1459 L CA 1.150 55.881 54.840 -0.182 0.000 0.768 1459 L CB -0.519 41.450 42.059 -0.151 0.000 0.933 1459 L HN 0.097 nan 8.230 nan 0.000 0.451 1460 L N -1.157 119.756 121.223 -0.517 0.000 2.240 1460 L HA 0.002 4.342 4.340 -0.000 0.000 0.211 1460 L C 0.463 176.627 176.870 -1.176 0.000 1.106 1460 L CA 0.796 55.090 54.840 -0.909 0.000 0.793 1460 L CB -0.230 41.011 42.059 -1.364 0.000 0.927 1460 L HN 0.241 nan 8.230 nan 0.000 0.446 1461 F N 0.036 119.703 119.950 -0.472 0.000 2.679 1461 F HA 0.361 4.888 4.527 -0.000 0.000 0.354 1461 F C -2.108 173.480 175.800 -0.353 0.000 1.423 1461 F CA -2.640 54.977 58.000 -0.638 0.000 1.141 1461 F CB -0.313 37.882 39.000 -1.342 0.000 1.168 1461 F HN -0.097 nan 8.300 nan 0.000 0.530 1462 P HA 0.165 nan 4.420 nan 0.000 0.276 1462 P C 0.201 177.554 177.300 0.089 0.000 1.261 1462 P CA -0.258 62.848 63.100 0.011 0.000 0.800 1462 P CB 1.331 33.032 31.700 0.003 0.000 1.066 1463 D N -0.778 119.675 120.400 0.090 0.000 2.392 1463 D HA -0.090 4.550 4.640 -0.000 0.000 0.228 1463 D C 1.517 177.863 176.300 0.077 0.000 1.003 1463 D CA 1.150 55.207 54.000 0.095 0.000 0.917 1463 D CB -0.750 40.093 40.800 0.071 0.000 0.890 1463 D HN 0.509 nan 8.370 nan 0.000 0.532 1464 T N -2.402 112.198 114.554 0.076 0.000 3.021 1464 T HA -0.097 4.253 4.350 -0.000 0.000 0.245 1464 T C 0.830 175.573 174.700 0.072 0.000 1.028 1464 T CA -0.113 62.021 62.100 0.057 0.000 1.139 1464 T CB 0.107 69.000 68.868 0.042 0.000 0.884 1464 T HN -0.125 nan 8.240 nan 0.000 0.457 1465 D N 3.178 123.655 120.400 0.127 0.000 2.401 1465 D HA 0.138 4.778 4.640 -0.000 0.000 0.254 1465 D C -1.544 174.790 176.300 0.057 0.000 1.192 1465 D CA -1.796 52.283 54.000 0.132 0.000 0.885 1465 D CB 1.699 42.688 40.800 0.314 0.000 1.147 1465 D HN 0.032 nan 8.370 nan 0.000 0.478 1466 P HA -0.176 nan 4.420 nan 0.000 0.217 1466 P C 1.041 178.269 177.300 -0.121 0.000 1.162 1466 P CA 1.470 64.532 63.100 -0.063 0.000 0.901 1466 P CB 0.194 31.842 31.700 -0.087 0.000 0.793 1467 R N -2.741 117.565 120.500 -0.323 0.000 2.241 1467 R HA -0.091 4.249 4.340 -0.000 0.000 0.224 1467 R C 1.749 177.718 176.300 -0.552 0.000 1.101 1467 R CA 1.331 57.061 56.100 -0.616 0.000 0.995 1467 R CB -0.542 29.097 30.300 -1.102 0.000 0.870 1467 R HN 0.424 nan 8.270 nan 0.000 0.463 1468 W N -0.189 121.203 121.300 0.153 0.000 3.097 1468 W HA 0.177 4.837 4.660 -0.000 0.000 0.245 1468 W C 0.307 176.965 176.519 0.233 0.000 1.120 1468 W CA -0.974 56.519 57.345 0.247 0.000 1.468 1468 W CB 0.269 29.883 29.460 0.257 0.000 0.851 1468 W HN -0.140 nan 8.180 nan 0.000 0.692 1469 R N 1.249 121.943 120.500 0.324 0.000 2.590 1469 R HA 0.445 4.785 4.340 -0.000 0.000 0.274 1469 R C 1.036 177.443 176.300 0.179 0.000 1.061 1469 R CA 1.079 57.319 56.100 0.233 0.000 1.081 1469 R CB 0.549 30.928 30.300 0.133 0.000 0.984 1469 R HN 0.229 nan 8.270 nan 0.000 0.448 1470 G N 1.049 109.948 108.800 0.166 0.000 2.241 1470 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.244 1470 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.244 1470 G C -0.126 174.821 174.900 0.078 0.000 0.998 1470 G CA 0.198 45.356 45.100 0.097 0.000 0.621 1470 G HN 0.670 nan 8.290 nan 0.000 0.519 1471 E N 0.925 121.206 120.200 0.136 0.000 2.392 1471 E HA 0.317 4.667 4.350 -0.000 0.000 0.256 1471 E C 0.950 177.435 176.600 -0.191 0.000 1.145 1471 E CA -0.374 56.030 56.400 0.006 0.000 0.929 1471 E CB 0.414 30.189 29.700 0.123 0.000 0.998 1471 E HN 0.430 nan 8.360 nan 0.000 0.442 1472 R N 0.581 120.899 120.500 -0.304 0.000 2.590 1472 R HA 0.077 4.417 4.340 -0.000 0.000 0.274 1472 R C 1.258 177.141 176.300 -0.696 0.000 1.061 1472 R CA -0.035 55.821 56.100 -0.407 0.000 1.081 1472 R CB 0.389 30.497 30.300 -0.319 0.000 0.984 1472 R HN 0.452 nan 8.270 nan 0.000 0.448 1473 S N 1.522 116.892 115.700 -0.551 0.000 2.442 1473 S HA -0.167 4.302 4.470 -0.000 0.000 0.236 1473 S C 1.557 175.839 174.600 -0.529 0.000 1.007 1473 S CA 1.136 58.981 58.200 -0.592 0.000 0.965 1473 S CB -0.084 63.057 63.200 -0.099 0.000 0.773 1473 S HN 0.646 nan 8.310 nan 0.000 0.504 1474 E N 0.915 120.888 120.200 -0.378 0.000 2.268 1474 E HA -0.110 4.240 4.350 -0.000 0.000 0.195 1474 E C 1.659 178.097 176.600 -0.270 0.000 0.995 1474 E CA 0.697 56.949 56.400 -0.247 0.000 0.836 1474 E CB 0.027 29.624 29.700 -0.172 0.000 0.763 1474 E HN 0.310 nan 8.360 nan 0.000 0.491 1475 V N 0.664 120.329 119.914 -0.416 0.000 2.358 1475 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 1475 V C 1.894 177.800 176.094 -0.313 0.000 1.047 1475 V CA 1.600 63.732 62.300 -0.279 0.000 1.035 1475 V CB -0.602 31.099 31.823 -0.203 0.000 0.658 1475 V HN 0.301 nan 8.190 nan 0.000 0.452 1476 F N -0.327 119.311 119.950 -0.520 0.000 2.146 1476 F HA -0.085 4.442 4.527 -0.000 0.000 0.298 1476 F C 2.098 177.591 175.800 -0.511 0.000 1.096 1476 F CA 0.703 58.038 58.000 -1.108 0.000 1.275 1476 F CB -1.491 36.685 39.000 -1.373 0.000 1.008 1476 F HN 0.101 nan 8.300 nan 0.000 0.480 1477 L N 0.584 121.732 121.223 -0.126 0.000 2.081 1477 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 1477 L C 2.399 179.258 176.870 -0.018 0.000 1.080 1477 L CA 1.802 56.623 54.840 -0.033 0.000 0.754 1477 L CB -0.523 41.517 42.059 -0.032 0.000 0.893 1477 L HN 0.003 nan 8.230 nan 0.000 0.433 1478 R N -1.070 119.407 120.500 -0.039 0.000 2.119 1478 R HA -0.124 4.215 4.340 -0.000 0.000 0.222 1478 R C 2.144 178.475 176.300 0.051 0.000 1.088 1478 R CA 0.939 57.044 56.100 0.008 0.000 0.984 1478 R CB -0.163 30.142 30.300 0.009 0.000 0.884 1478 R HN 0.351 nan 8.270 nan 0.000 0.447 1479 E N 1.203 121.436 120.200 0.055 0.000 2.051 1479 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 1479 E C 1.795 178.478 176.600 0.139 0.000 0.991 1479 E CA 1.714 58.201 56.400 0.146 0.000 0.799 1479 E CB -0.193 29.591 29.700 0.140 0.000 0.748 1479 E HN 0.279 nan 8.360 nan 0.000 0.449 1480 A N 0.657 123.560 122.820 0.138 0.000 1.892 1480 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 1480 A C 2.398 180.016 177.584 0.056 0.000 1.188 1480 A CA 1.686 53.787 52.037 0.107 0.000 0.631 1480 A CB -0.901 18.166 19.000 0.112 0.000 0.822 1480 A HN 0.376 nan 8.150 nan 0.000 0.447 1481 L N -1.428 119.823 121.223 0.048 0.000 2.046 1481 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 1481 L C 2.865 179.745 176.870 0.016 0.000 1.077 1481 L CA 1.610 56.468 54.840 0.029 0.000 0.747 1481 L CB -0.407 41.668 42.059 0.028 0.000 0.896 1481 L HN 0.470 nan 8.230 nan 0.000 0.432 1482 R N 0.291 120.811 120.500 0.034 0.000 2.070 1482 R HA -0.165 4.175 4.340 -0.000 0.000 0.233 1482 R C 2.372 178.673 176.300 0.001 0.000 1.137 1482 R CA 1.352 57.470 56.100 0.029 0.000 0.945 1482 R CB -0.255 30.085 30.300 0.066 0.000 0.845 1482 R HN 0.299 nan 8.270 nan 0.000 0.430 1483 L N 0.792 122.024 121.223 0.015 0.000 2.013 1483 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 1483 L C 2.562 179.362 176.870 -0.117 0.000 1.073 1483 L CA 1.884 56.711 54.840 -0.022 0.000 0.753 1483 L CB -0.486 41.576 42.059 0.004 0.000 0.890 1483 L HN 0.289 nan 8.230 nan 0.000 0.432 1484 V N -3.753 116.083 119.914 -0.129 0.000 2.535 1484 V HA -0.124 3.996 4.120 -0.000 0.000 0.246 1484 V C 1.990 177.888 176.094 -0.326 0.000 1.045 1484 V CA 1.120 63.227 62.300 -0.322 0.000 1.058 1484 V CB -0.496 31.226 31.823 -0.169 0.000 0.689 1484 V HN 0.386 nan 8.190 nan 0.000 0.461 1485 E N 1.188 121.302 120.200 -0.143 0.000 2.153 1485 E HA -0.058 4.291 4.350 -0.000 0.000 0.194 1485 E C 2.278 178.818 176.600 -0.099 0.000 0.988 1485 E CA 1.250 57.593 56.400 -0.094 0.000 0.811 1485 E CB -0.305 29.375 29.700 -0.034 0.000 0.746 1485 E HN 0.740 nan 8.360 nan 0.000 0.466 1486 A N 0.911 123.670 122.820 -0.102 0.000 2.121 1486 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 1486 A C 1.792 179.308 177.584 -0.114 0.000 1.154 1486 A CA 0.727 52.717 52.037 -0.077 0.000 0.679 1486 A CB -0.026 18.945 19.000 -0.048 0.000 0.795 1486 A HN -0.023 nan 8.150 nan 0.000 0.458 1487 R N -1.210 119.149 120.500 -0.235 0.000 2.310 1487 R HA 0.140 4.480 4.340 -0.000 0.000 0.202 1487 R C 1.313 177.510 176.300 -0.171 0.000 0.933 1487 R CA 0.590 56.511 56.100 -0.299 0.000 1.054 1487 R CB -0.591 29.239 30.300 -0.784 0.000 0.985 1487 R HN 0.818 nan 8.270 nan 0.000 0.489 1488 G N -0.776 107.953 108.800 -0.118 0.000 2.179 1488 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.220 1488 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.220 1488 G C 0.374 175.294 174.900 0.034 0.000 0.990 1488 G CA 0.097 45.192 45.100 -0.007 0.000 0.646 1488 G HN 0.574 nan 8.290 nan 0.000 0.517 1489 A N -0.004 122.807 122.820 -0.015 0.000 2.267 1489 A HA 0.853 5.173 4.320 -0.000 0.000 0.271 1489 A C 0.535 178.153 177.584 0.058 0.000 1.131 1489 A CA 0.748 52.849 52.037 0.107 0.000 0.818 1489 A CB 0.468 19.589 19.000 0.202 0.000 1.118 1489 A HN 1.560 nan 8.150 nan 0.000 0.501 1490 K N 0.063 120.510 120.400 0.079 0.000 2.690 1490 K HA 0.447 4.767 4.320 -0.000 0.000 0.264 1490 K C -1.336 175.300 176.600 0.059 0.000 1.040 1490 K CA -0.687 55.632 56.287 0.053 0.000 0.946 1490 K CB 0.658 33.182 32.500 0.041 0.000 1.268 1490 K HN 0.435 nan 8.250 nan 0.000 0.473 1491 L N 3.643 124.898 121.223 0.054 0.000 2.615 1491 L HA -0.044 4.296 4.340 -0.000 0.000 0.284 1491 L C 0.347 177.242 176.870 0.041 0.000 1.237 1491 L CA 0.104 54.975 54.840 0.052 0.000 0.905 1491 L CB 0.640 42.726 42.059 0.045 0.000 1.149 1491 L HN 0.958 nan 8.230 nan 0.000 0.499 1492 L N 3.398 124.645 121.223 0.041 0.000 2.467 1492 L HA 0.370 4.710 4.340 -0.000 0.000 0.213 1492 L C 0.234 177.120 176.870 0.028 0.000 1.053 1492 L CA 0.909 55.768 54.840 0.032 0.000 0.847 1492 L CB -0.154 41.924 42.059 0.031 0.000 1.075 1492 L HN 0.857 nan 8.230 nan 0.000 0.479 1493 Q N -0.440 119.378 119.800 0.031 0.000 2.386 1493 Q HA 0.669 5.009 4.340 -0.000 0.000 0.274 1493 Q C -1.951 174.069 176.000 0.033 0.000 1.011 1493 Q CA -0.218 55.602 55.803 0.028 0.000 0.867 1493 Q CB 2.107 30.860 28.738 0.024 0.000 1.409 1493 Q HN 0.254 nan 8.270 nan 0.000 0.395 1494 A N 1.870 124.707 122.820 0.030 0.000 2.374 1494 A HA 0.795 5.115 4.320 -0.000 0.000 0.305 1494 A C -1.324 176.278 177.584 0.029 0.000 1.053 1494 A CA -0.427 51.631 52.037 0.034 0.000 0.726 1494 A CB 2.158 21.178 19.000 0.033 0.000 1.229 1494 A HN 0.464 nan 8.150 nan 0.000 0.431 1495 S N 2.344 118.066 115.700 0.037 0.000 2.594 1495 S HA 0.772 5.241 4.470 -0.000 0.000 0.296 1495 S C -0.800 173.824 174.600 0.041 0.000 1.124 1495 S CA -0.530 57.689 58.200 0.031 0.000 1.011 1495 S CB 0.345 63.565 63.200 0.033 0.000 1.016 1495 S HN 1.510 nan 8.310 nan 0.000 0.485 1496 L N 2.257 123.499 121.223 0.032 0.000 2.469 1496 L HA 0.947 5.287 4.340 -0.000 0.000 0.256 1496 L C -1.838 175.060 176.870 0.046 0.000 1.006 1496 L CA -1.092 53.774 54.840 0.043 0.000 0.832 1496 L CB 1.858 43.942 42.059 0.042 0.000 1.421 1496 L HN 0.344 nan 8.230 nan 0.000 0.410 1497 V N 2.707 122.658 119.914 0.063 0.000 2.487 1497 V HA 0.477 4.596 4.120 -0.000 0.000 0.298 1497 V C -0.077 176.080 176.094 0.105 0.000 1.028 1497 V CA -0.356 61.991 62.300 0.078 0.000 0.860 1497 V CB 1.643 33.509 31.823 0.072 0.000 0.991 1497 V HN 0.562 nan 8.190 nan 0.000 0.427 1498 L N 4.179 125.500 121.223 0.164 0.000 2.296 1498 L HA 0.615 4.955 4.340 -0.000 0.000 0.286 1498 L C -0.063 176.895 176.870 0.146 0.000 1.023 1498 L CA -0.169 54.770 54.840 0.164 0.000 0.812 1498 L CB 1.863 44.053 42.059 0.217 0.000 1.223 1498 L HN 0.587 nan 8.230 nan 0.000 0.421 1499 T N 5.408 120.020 114.554 0.098 0.000 2.791 1499 T HA 0.706 5.056 4.350 -0.000 0.000 0.288 1499 T C -0.492 174.245 174.700 0.062 0.000 0.999 1499 T CA -0.466 61.683 62.100 0.080 0.000 0.952 1499 T CB 1.166 70.075 68.868 0.068 0.000 0.938 1499 T HN 0.523 nan 8.240 nan 0.000 0.444 1500 L N 0.356 121.606 121.223 0.044 0.000 2.591 1500 L HA 0.639 4.979 4.340 -0.000 0.000 0.257 1500 L C -0.727 176.151 176.870 0.013 0.000 0.935 1500 L CA -1.001 53.855 54.840 0.027 0.000 0.873 1500 L CB 1.687 43.747 42.059 0.003 0.000 1.397 1500 L HN 0.147 nan 8.230 nan 0.000 0.414 1501 D N 1.159 121.569 120.400 0.017 0.000 2.137 1501 D HA 0.008 4.647 4.640 -0.000 0.000 0.202 1501 D C 0.438 176.736 176.300 -0.003 0.000 0.970 1501 D CA 1.505 55.512 54.000 0.012 0.000 0.837 1501 D CB 0.204 41.015 40.800 0.018 0.000 0.981 1501 D HN 0.638 nan 8.370 nan 0.000 0.475 1502 R N 0.009 120.501 120.500 -0.014 0.000 2.584 1502 R HA 0.436 4.776 4.340 -0.000 0.000 0.276 1502 R C -3.135 173.139 176.300 -0.043 0.000 1.046 1502 R CA -1.385 54.700 56.100 -0.025 0.000 0.906 1502 R CB 2.391 32.680 30.300 -0.018 0.000 1.215 1502 R HN -0.172 nan 8.270 nan 0.000 0.449 1503 P HA 0.255 nan 4.420 nan 0.000 0.284 1503 P C -1.101 176.173 177.300 -0.044 0.000 1.292 1503 P CA -0.690 62.386 63.100 -0.039 0.000 0.800 1503 P CB 1.033 32.714 31.700 -0.032 0.000 1.188 1504 K N 0.361 120.748 120.400 -0.022 0.000 2.350 1504 K HA 0.200 4.520 4.320 -0.000 0.000 0.279 1504 K C 1.035 177.601 176.600 -0.056 0.000 1.027 1504 K CA -0.170 56.092 56.287 -0.043 0.000 0.969 1504 K CB 0.331 32.815 32.500 -0.026 0.000 0.954 1504 K HN 0.392 nan 8.250 nan 0.000 0.474 1505 L N 2.196 123.291 121.223 -0.215 0.000 2.513 1505 L HA 0.041 4.380 4.340 -0.000 0.000 0.222 1505 L C 2.139 178.857 176.870 -0.253 0.000 1.096 1505 L CA 0.325 54.929 54.840 -0.394 0.000 0.857 1505 L CB -0.174 41.134 42.059 -1.252 0.000 1.026 1505 L HN 0.983 nan 8.230 nan 0.000 0.469 1506 G N 2.280 111.045 108.800 -0.058 0.000 2.649 1506 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.220 1506 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.220 1506 G C -0.640 174.272 174.900 0.021 0.000 1.189 1506 G CA 1.079 46.252 45.100 0.121 0.000 0.777 1506 G HN 0.315 nan 8.290 nan 0.000 0.602 1507 P HA -0.007 nan 4.420 nan 0.000 0.225 1507 P C 0.592 177.671 177.300 -0.367 0.000 1.148 1507 P CA 1.110 64.027 63.100 -0.305 0.000 0.779 1507 P CB -0.108 31.283 31.700 -0.515 0.000 0.780 1508 H N -2.565 116.508 119.070 0.005 0.000 2.652 1508 H HA 0.259 4.814 4.556 -0.000 0.000 0.274 1508 H C 2.015 177.404 175.328 0.102 0.000 1.021 1508 H CA -0.295 55.761 56.048 0.013 0.000 1.187 1508 H CB 0.093 29.821 29.762 -0.057 0.000 1.505 1508 H HN -0.059 nan 8.280 nan 0.000 0.530 1509 R N 1.635 122.301 120.500 0.277 0.000 2.080 1509 R HA -0.175 4.165 4.340 -0.000 0.000 0.236 1509 R C 2.266 178.681 176.300 0.191 0.000 1.137 1509 R CA 1.520 57.841 56.100 0.368 0.000 0.943 1509 R CB 0.057 30.554 30.300 0.327 0.000 0.846 1509 R HN 0.118 nan 8.270 nan 0.000 0.431 1510 K N 0.516 120.986 120.400 0.118 0.000 2.020 1510 K HA -0.184 4.136 4.320 -0.000 0.000 0.212 1510 K C 1.820 178.468 176.600 0.080 0.000 1.050 1510 K CA 1.973 58.305 56.287 0.074 0.000 0.929 1510 K CB -0.390 32.140 32.500 0.050 0.000 0.714 1510 K HN 0.285 nan 8.250 nan 0.000 0.443 1511 A N 1.411 124.288 122.820 0.096 0.000 1.902 1511 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 1511 A C 2.456 180.091 177.584 0.085 0.000 1.181 1511 A CA 1.380 53.467 52.037 0.084 0.000 0.623 1511 A CB -0.523 18.535 19.000 0.096 0.000 0.818 1511 A HN 0.354 nan 8.150 nan 0.000 0.443 1512 L N -0.710 120.586 121.223 0.121 0.000 2.056 1512 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 1512 L C 2.517 179.445 176.870 0.097 0.000 1.078 1512 L CA 0.927 55.838 54.840 0.118 0.000 0.749 1512 L CB -0.434 41.740 42.059 0.192 0.000 0.901 1512 L HN 0.247 nan 8.230 nan 0.000 0.433 1513 V N -0.380 119.592 119.914 0.096 0.000 2.358 1513 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 1513 V C 2.066 178.184 176.094 0.041 0.000 1.047 1513 V CA 1.790 64.124 62.300 0.056 0.000 1.035 1513 V CB -0.470 31.376 31.823 0.037 0.000 0.658 1513 V HN 0.403 nan 8.190 nan 0.000 0.452 1514 D N -0.244 120.181 120.400 0.043 0.000 2.104 1514 D HA -0.161 4.479 4.640 -0.000 0.000 0.194 1514 D C 2.423 178.739 176.300 0.028 0.000 0.994 1514 D CA 1.802 55.821 54.000 0.031 0.000 0.830 1514 D CB -0.377 40.442 40.800 0.032 0.000 0.959 1514 D HN 0.380 nan 8.370 nan 0.000 0.452 1515 S N -0.420 115.300 115.700 0.033 0.000 2.359 1515 S HA -0.093 4.377 4.470 -0.000 0.000 0.224 1515 S C 2.052 176.664 174.600 0.020 0.000 1.035 1515 S CA 0.752 58.966 58.200 0.024 0.000 1.018 1515 S CB -0.284 62.931 63.200 0.026 0.000 0.876 1515 S HN 0.194 nan 8.310 nan 0.000 0.448 1516 L N 0.948 122.188 121.223 0.028 0.000 2.141 1516 L HA -0.026 4.314 4.340 -0.000 0.000 0.209 1516 L C 2.815 179.696 176.870 0.019 0.000 1.094 1516 L CA 1.212 56.066 54.840 0.023 0.000 0.763 1516 L CB -0.625 41.453 42.059 0.031 0.000 0.908 1516 L HN 0.385 nan 8.230 nan 0.000 0.437 1517 S N -0.009 115.703 115.700 0.019 0.000 2.368 1517 S HA -0.233 4.237 4.470 -0.000 0.000 0.225 1517 S C 2.197 176.805 174.600 0.013 0.000 1.030 1517 S CA 1.395 59.604 58.200 0.016 0.000 0.999 1517 S CB -0.079 63.130 63.200 0.015 0.000 0.844 1517 S HN 0.342 nan 8.310 nan 0.000 0.459 1518 R N -0.421 120.086 120.500 0.012 0.000 2.057 1518 R HA 0.035 4.375 4.340 -0.000 0.000 0.229 1518 R C 2.148 178.451 176.300 0.005 0.000 1.136 1518 R CA 1.374 57.479 56.100 0.008 0.000 0.952 1518 R CB -0.395 29.909 30.300 0.007 0.000 0.848 1518 R HN 0.363 nan 8.270 nan 0.000 0.430 1519 L N 0.513 121.738 121.223 0.003 0.000 2.046 1519 L HA -0.148 4.191 4.340 -0.000 0.000 0.208 1519 L C 2.050 178.923 176.870 0.005 0.000 1.077 1519 L CA 1.303 56.142 54.840 -0.002 0.000 0.747 1519 L CB -0.486 41.568 42.059 -0.008 0.000 0.896 1519 L HN 0.207 nan 8.230 nan 0.000 0.432 1520 L N -1.252 119.978 121.223 0.011 0.000 2.418 1520 L HA 0.116 4.456 4.340 -0.000 0.000 0.218 1520 L C 1.131 178.011 176.870 0.016 0.000 1.125 1520 L CA 0.557 55.407 54.840 0.016 0.000 0.835 1520 L CB -0.550 41.521 42.059 0.020 0.000 0.953 1520 L HN 0.276 nan 8.230 nan 0.000 0.454 1521 R N 0.445 120.954 120.500 0.013 0.000 3.264 1521 R HA -0.187 4.153 4.340 -0.000 0.000 0.251 1521 R C -1.058 175.251 176.300 0.015 0.000 0.971 1521 R CA 0.321 56.429 56.100 0.013 0.000 0.658 1521 R CB -1.629 28.679 30.300 0.013 0.000 1.095 1521 R HN 0.239 nan 8.270 nan 0.000 0.443 1522 L N 0.822 122.054 121.223 0.015 0.000 2.341 1522 L HA 0.620 4.960 4.340 -0.000 0.000 0.267 1522 L C -1.959 174.919 176.870 0.013 0.000 1.009 1522 L CA -2.296 52.553 54.840 0.015 0.000 0.819 1522 L CB 2.063 44.133 42.059 0.017 0.000 1.323 1522 L HN -0.006 nan 8.230 nan 0.000 0.425 1523 P HA 0.089 nan 4.420 nan 0.000 0.272 1523 P C -0.370 176.935 177.300 0.008 0.000 1.230 1523 P CA -0.396 62.710 63.100 0.009 0.000 0.788 1523 P CB 0.514 32.218 31.700 0.008 0.000 0.949 1524 Q N 0.857 120.660 119.800 0.006 0.000 2.369 1524 Q HA -0.102 4.238 4.340 -0.000 0.000 0.206 1524 Q C 0.914 176.914 176.000 -0.000 0.000 0.963 1524 Q CA 1.144 56.949 55.803 0.004 0.000 0.894 1524 Q CB -0.257 28.483 28.738 0.004 0.000 0.965 1524 Q HN 0.645 nan 8.270 nan 0.000 0.475 1525 D N -0.044 120.356 120.400 0.001 0.000 2.349 1525 D HA -0.074 4.565 4.640 -0.000 0.000 0.224 1525 D C 1.098 177.398 176.300 0.000 0.000 1.029 1525 D CA 0.190 54.188 54.000 -0.002 0.000 0.879 1525 D CB 0.088 40.887 40.800 -0.001 0.000 0.906 1525 D HN 0.046 nan 8.370 nan 0.000 0.528 1526 R N 0.516 121.018 120.500 0.004 0.000 2.432 1526 R HA 0.249 4.589 4.340 -0.000 0.000 0.260 1526 R C 0.067 176.372 176.300 0.009 0.000 0.935 1526 R CA -0.276 55.829 56.100 0.008 0.000 1.080 1526 R CB 0.945 31.252 30.300 0.012 0.000 1.155 1526 R HN 0.197 nan 8.270 nan 0.000 0.531 1527 I N 0.810 121.382 120.570 0.004 0.000 2.328 1527 I HA 0.288 4.458 4.170 -0.000 0.000 0.287 1527 I C 0.510 176.621 176.117 -0.010 0.000 1.012 1527 I CA -0.559 60.743 61.300 0.003 0.000 1.195 1527 I CB 1.334 39.338 38.000 0.006 0.000 1.350 1527 I HN -0.057 nan 8.210 nan 0.000 0.464 1528 G N 7.197 115.991 108.800 -0.010 0.000 2.716 1528 G HA2 0.486 4.446 3.960 -0.000 0.000 0.333 1528 G HA3 0.486 4.446 3.960 -0.000 0.000 0.333 1528 G C -0.997 173.878 174.900 -0.041 0.000 1.168 1528 G CA -0.277 44.806 45.100 -0.028 0.000 1.064 1528 G HN 0.412 nan 8.290 nan 0.000 0.479 1529 L N 3.555 124.726 121.223 -0.087 0.000 2.287 1529 L HA 0.770 5.109 4.340 -0.000 0.000 0.287 1529 L C 0.338 177.035 176.870 -0.289 0.000 1.022 1529 L CA -0.441 54.323 54.840 -0.127 0.000 0.814 1529 L CB 1.617 43.620 42.059 -0.095 0.000 1.217 1529 L HN 0.409 nan 8.230 nan 0.000 0.420 1530 T N 1.282 115.706 114.554 -0.216 0.000 2.887 1530 T HA 0.716 5.066 4.350 -0.000 0.000 0.288 1530 T C -0.566 174.053 174.700 -0.135 0.000 1.021 1530 T CA -0.520 61.418 62.100 -0.270 0.000 1.000 1530 T CB 1.139 69.945 68.868 -0.104 0.000 1.034 1530 T HN 0.207 nan 8.240 nan 0.000 0.467 1531 F N 1.383 121.348 119.950 0.024 0.000 2.469 1531 F HA 0.777 5.304 4.527 -0.000 0.000 0.332 1531 F C 0.382 176.197 175.800 0.024 0.000 1.103 1531 F CA -1.290 56.726 58.000 0.026 0.000 0.979 1531 F CB 1.821 40.837 39.000 0.028 0.000 1.137 1531 F HN 0.398 nan 8.300 nan 0.000 0.463 1532 K N 0.444 120.977 120.400 0.221 0.000 2.482 1532 K HA 0.556 4.876 4.320 -0.000 0.000 0.257 1532 K C -0.448 176.207 176.600 0.093 0.000 0.969 1532 K CA -0.771 55.592 56.287 0.127 0.000 0.842 1532 K CB 1.792 34.346 32.500 0.091 0.000 1.359 1532 K HN 0.691 nan 8.250 nan 0.000 0.441 1533 T N -2.809 111.785 114.554 0.066 0.000 2.927 1533 T HA 0.245 4.595 4.350 -0.000 0.000 0.281 1533 T C 1.111 175.836 174.700 0.043 0.000 0.998 1533 T CA -0.329 61.799 62.100 0.047 0.000 1.019 1533 T CB 1.065 69.955 68.868 0.036 0.000 1.061 1533 T HN 0.474 nan 8.240 nan 0.000 0.518 1534 S N -0.443 115.279 115.700 0.037 0.000 2.501 1534 S HA 0.081 4.551 4.470 -0.000 0.000 0.220 1534 S C 0.577 175.193 174.600 0.026 0.000 0.997 1534 S CA 0.171 58.390 58.200 0.032 0.000 0.919 1534 S CB -0.735 62.484 63.200 0.032 0.000 0.778 1534 S HN 0.870 nan 8.310 nan 0.000 0.523 1535 E N 0.322 120.537 120.200 0.025 0.000 2.694 1535 E HA -0.205 4.145 4.350 -0.000 0.000 0.272 1535 E C 0.861 177.471 176.600 0.018 0.000 1.040 1535 E CA 0.432 56.844 56.400 0.020 0.000 0.809 1535 E CB -2.128 27.584 29.700 0.019 0.000 1.389 1535 E HN 1.012 nan 8.360 nan 0.000 0.413 1536 G N -0.236 108.576 108.800 0.020 0.000 2.241 1536 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.244 1536 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.244 1536 G C 0.730 175.641 174.900 0.017 0.000 0.998 1536 G CA 0.457 45.568 45.100 0.019 0.000 0.621 1536 G HN 0.299 nan 8.290 nan 0.000 0.519 1537 L N 0.909 122.140 121.223 0.014 0.000 2.275 1537 L HA 0.645 4.985 4.340 -0.000 0.000 0.215 1537 L C 1.765 178.635 176.870 0.000 0.000 1.119 1537 L CA 2.647 57.490 54.840 0.005 0.000 0.790 1537 L CB -0.037 42.023 42.059 0.002 0.000 0.919 1537 L HN 1.259 nan 8.230 nan 0.000 0.443 1538 A N -1.272 121.559 122.820 0.018 0.000 3.426 1538 A HA 0.428 4.748 4.320 -0.000 0.000 0.222 1538 A C -2.036 175.600 177.584 0.086 0.000 1.090 1538 A CA -0.325 51.733 52.037 0.035 0.000 1.026 1538 A CB -0.298 18.698 19.000 -0.007 0.000 1.342 1538 A HN 0.126 nan 8.150 nan 0.000 0.695 1539 P HA -0.023 nan 4.420 nan 0.000 0.242 1539 P C 0.934 178.281 177.300 0.078 0.000 1.197 1539 P CA 1.285 64.423 63.100 0.064 0.000 0.765 1539 P CB 0.487 32.212 31.700 0.043 0.000 0.936 1540 S N -1.565 114.222 115.700 0.145 0.000 2.539 1540 S HA 0.098 4.568 4.470 -0.000 0.000 0.221 1540 S C 0.498 175.086 174.600 -0.019 0.000 0.987 1540 S CA -0.425 57.829 58.200 0.091 0.000 0.929 1540 S CB -0.318 62.962 63.200 0.132 0.000 0.832 1540 S HN 0.159 nan 8.310 nan 0.000 0.492 1541 H N -0.519 118.563 119.070 0.021 0.000 2.894 1541 H HA 0.539 5.095 4.556 -0.000 0.000 0.368 1541 H C -1.349 174.001 175.328 0.036 0.000 1.181 1541 H CA -0.694 55.374 56.048 0.033 0.000 1.146 1541 H CB 1.854 31.632 29.762 0.027 0.000 1.839 1541 H HN 0.102 nan 8.280 nan 0.000 0.557 1542 V N 2.048 122.071 119.914 0.182 0.000 2.495 1542 V HA 0.289 4.409 4.120 -0.000 0.000 0.298 1542 V C -1.067 175.120 176.094 0.155 0.000 1.031 1542 V CA -0.339 62.041 62.300 0.132 0.000 0.871 1542 V CB 1.672 33.547 31.823 0.087 0.000 0.988 1542 V HN 0.733 nan 8.190 nan 0.000 0.432 1543 Q N 4.787 124.652 119.800 0.109 0.000 2.345 1543 Q HA 0.875 5.215 4.340 -0.000 0.000 0.268 1543 Q C -0.863 175.181 176.000 0.074 0.000 1.054 1543 Q CA -0.702 55.150 55.803 0.082 0.000 0.835 1543 Q CB 2.438 31.208 28.738 0.053 0.000 1.339 1543 Q HN 0.982 nan 8.270 nan 0.000 0.447 1544 A N 2.143 124.997 122.820 0.057 0.000 2.422 1544 A HA 0.786 5.106 4.320 -0.000 0.000 0.302 1544 A C -1.174 176.410 177.584 -0.001 0.000 1.041 1544 A CA -0.691 51.373 52.037 0.046 0.000 0.708 1544 A CB 1.478 20.513 19.000 0.057 0.000 1.257 1544 A HN 0.711 nan 8.150 nan 0.000 0.414 1545 R N 0.461 120.957 120.500 -0.007 0.000 2.574 1545 R HA 0.722 5.062 4.340 -0.000 0.000 0.288 1545 R C -0.899 175.372 176.300 -0.048 0.000 1.004 1545 R CA -0.413 55.637 56.100 -0.083 0.000 0.895 1545 R CB 2.468 32.773 30.300 0.008 0.000 1.191 1545 R HN 1.012 nan 8.270 nan 0.000 0.444 1546 A N 2.392 125.130 122.820 -0.137 0.000 2.449 1546 A HA 0.708 5.027 4.320 -0.000 0.000 0.302 1546 A C -1.138 176.462 177.584 0.028 0.000 1.048 1546 A CA -0.629 51.391 52.037 -0.028 0.000 0.708 1546 A CB 1.835 20.821 19.000 -0.023 0.000 1.274 1546 A HN 0.374 nan 8.150 nan 0.000 0.410 1547 V N 2.024 122.007 119.914 0.115 0.000 2.555 1547 V HA 0.694 4.814 4.120 -0.000 0.000 0.302 1547 V C -0.164 175.985 176.094 0.092 0.000 1.038 1547 V CA -0.449 61.945 62.300 0.158 0.000 0.887 1547 V CB 1.642 33.564 31.823 0.165 0.000 0.991 1547 V HN 1.181 nan 8.190 nan 0.000 0.434 1548 V N 2.930 122.897 119.914 0.088 0.000 2.823 1548 V HA 0.793 4.913 4.120 -0.000 0.000 0.312 1548 V C -1.137 174.994 176.094 0.061 0.000 1.072 1548 V CA -1.014 61.326 62.300 0.067 0.000 0.937 1548 V CB 1.982 33.845 31.823 0.067 0.000 1.013 1548 V HN 0.614 nan 8.190 nan 0.000 0.430 1549 L N 4.229 125.482 121.223 0.051 0.000 2.319 1549 L HA 0.795 5.134 4.340 -0.000 0.000 0.281 1549 L C -0.933 175.966 176.870 0.049 0.000 1.005 1549 L CA -0.216 54.650 54.840 0.042 0.000 0.828 1549 L CB 1.162 43.240 42.059 0.032 0.000 1.227 1549 L HN 0.768 nan 8.230 nan 0.000 0.415 1550 L N 4.720 125.975 121.223 0.054 0.000 2.346 1550 L HA 0.646 4.986 4.340 -0.000 0.000 0.274 1550 L C -0.536 176.370 176.870 0.060 0.000 1.007 1550 L CA -0.778 54.106 54.840 0.073 0.000 0.818 1550 L CB 1.640 43.773 42.059 0.123 0.000 1.284 1550 L HN 0.761 nan 8.230 nan 0.000 0.424 1551 D N 0.000 120.437 120.400 0.062 0.000 6.856 1551 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 1551 D CA 0.000 54.030 54.000 0.051 0.000 0.868 1551 D CB 0.000 40.838 40.800 0.063 0.000 0.688 1551 D HN 0.000 nan 8.370 nan 0.000 0.683