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 1iv4_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 0.000 176.280 176.300 -0.033 0.000 0.893 1402 R CA 0.000 56.050 56.100 -0.083 0.000 0.921 1402 R CB 0.000 30.186 30.300 -0.190 0.000 0.687 1403 I N 0.267 120.818 120.570 -0.032 0.000 2.785 1403 I HA 0.822 4.992 4.170 -0.000 0.000 0.302 1403 I C -0.787 175.345 176.117 0.025 0.000 1.069 1403 I CA -0.469 60.836 61.300 0.009 0.000 1.045 1403 I CB 2.396 40.403 38.000 0.012 0.000 1.236 1403 I HN 0.733 nan 8.210 nan 0.000 0.429 1404 G N 4.231 113.071 108.800 0.067 0.000 2.667 1404 G HA2 0.523 4.483 3.960 -0.000 0.000 0.298 1404 G HA3 0.523 4.483 3.960 -0.000 0.000 0.298 1404 G C -2.514 172.482 174.900 0.159 0.000 1.377 1404 G CA -0.339 44.816 45.100 0.093 0.000 0.964 1404 G HN 0.501 nan 8.290 nan 0.000 0.493 1405 Y N 0.743 121.053 120.300 0.016 0.000 2.406 1405 Y HA 0.709 5.259 4.550 -0.000 0.000 0.340 1405 Y C 0.064 175.978 175.900 0.023 0.000 0.975 1405 Y CA -0.571 57.540 58.100 0.018 0.000 1.056 1405 Y CB 2.266 40.731 38.460 0.009 0.000 1.210 1405 Y HN 0.863 nan 8.280 nan 0.000 0.448 1406 G N 4.349 112.832 108.800 -0.529 0.000 2.660 1406 G HA2 0.630 4.589 3.960 -0.000 0.000 0.294 1406 G HA3 0.630 4.589 3.960 -0.000 0.000 0.294 1406 G C -1.847 172.762 174.900 -0.485 0.000 1.369 1406 G CA -0.932 43.948 45.100 -0.366 0.000 0.912 1406 G HN 0.573 nan 8.290 nan 0.000 0.479 1407 E N -0.296 119.743 120.200 -0.269 0.000 2.367 1407 E HA 0.540 4.890 4.350 -0.000 0.000 0.273 1407 E C -1.701 174.861 176.600 -0.064 0.000 0.903 1407 E CA -0.760 55.534 56.400 -0.176 0.000 0.764 1407 E CB 3.129 32.749 29.700 -0.133 0.000 1.252 1407 E HN 0.428 nan 8.360 nan 0.000 0.446 1408 D N 0.004 120.390 120.400 -0.024 0.000 2.599 1408 D HA 0.497 5.137 4.640 -0.000 0.000 0.252 1408 D C -1.740 174.549 176.300 -0.019 0.000 1.232 1408 D CA -0.294 53.705 54.000 -0.002 0.000 0.819 1408 D CB 1.937 42.809 40.800 0.120 0.000 1.401 1408 D HN 0.418 nan 8.370 nan 0.000 0.429 1409 S N 0.565 116.194 115.700 -0.117 0.000 2.570 1409 S HA 0.666 5.135 4.470 -0.000 0.000 0.270 1409 S C -1.578 172.851 174.600 -0.284 0.000 1.149 1409 S CA -0.866 57.300 58.200 -0.056 0.000 0.837 1409 S CB 1.792 64.998 63.200 0.010 0.000 1.124 1409 S HN 0.496 nan 8.310 nan 0.000 0.465 1410 H N 0.287 119.446 119.070 0.148 0.000 2.954 1410 H HA 0.442 4.998 4.556 -0.000 0.000 0.361 1410 H C -0.496 174.824 175.328 -0.012 0.000 1.122 1410 H CA -0.632 55.472 56.048 0.093 0.000 1.217 1410 H CB 2.000 31.798 29.762 0.059 0.000 1.776 1410 H HN 0.781 nan 8.280 nan 0.000 0.533 1411 R N 2.372 122.839 120.500 -0.055 0.000 2.623 1411 R HA 0.210 4.550 4.340 -0.000 0.000 0.271 1411 R C -0.687 175.506 176.300 -0.178 0.000 1.043 1411 R CA -0.181 55.660 56.100 -0.432 0.000 1.083 1411 R CB 0.370 30.490 30.300 -0.300 0.000 0.974 1411 R HN 0.429 nan 8.270 nan 0.000 0.436 1412 L N 3.425 124.523 121.223 -0.209 0.000 2.317 1412 L HA 0.438 4.778 4.340 -0.000 0.000 0.281 1412 L C -0.399 176.421 176.870 -0.083 0.000 1.024 1412 L CA -0.494 54.286 54.840 -0.101 0.000 0.810 1412 L CB 1.915 43.929 42.059 -0.076 0.000 1.240 1412 L HN 0.695 nan 8.230 nan 0.000 0.427 1413 E N 0.903 121.069 120.200 -0.056 0.000 2.340 1413 E HA 0.330 4.680 4.350 -0.000 0.000 0.273 1413 E C -1.286 175.291 176.600 -0.038 0.000 0.891 1413 E CA -0.827 55.548 56.400 -0.042 0.000 0.757 1413 E CB 2.092 31.776 29.700 -0.028 0.000 1.231 1413 E HN 0.373 nan 8.360 nan 0.000 0.439 1414 E N 0.309 120.490 120.200 -0.031 0.000 2.442 1414 E HA 0.301 4.651 4.350 -0.000 0.000 0.262 1414 E C 0.859 177.441 176.600 -0.030 0.000 1.004 1414 E CA 1.658 58.039 56.400 -0.031 0.000 0.928 1414 E CB 0.400 30.086 29.700 -0.023 0.000 0.937 1414 E HN 0.735 nan 8.360 nan 0.000 0.446 1415 G N 2.555 111.333 108.800 -0.037 0.000 2.159 1415 G HA2 -0.332 3.627 3.960 -0.000 0.000 0.256 1415 G HA3 -0.332 3.627 3.960 -0.000 0.000 0.256 1415 G C 0.081 174.958 174.900 -0.039 0.000 0.977 1415 G CA 0.108 45.187 45.100 -0.035 0.000 0.652 1415 G HN 0.400 nan 8.290 nan 0.000 0.531 1416 R N 0.791 121.262 120.500 -0.050 0.000 2.668 1416 R HA 0.558 4.898 4.340 -0.000 0.000 0.279 1416 R C -2.354 173.883 176.300 -0.105 0.000 0.976 1416 R CA -1.760 54.309 56.100 -0.053 0.000 0.978 1416 R CB 1.736 32.014 30.300 -0.036 0.000 1.133 1416 R HN 0.142 nan 8.270 nan 0.000 0.484 1417 P HA 0.104 nan 4.420 nan 0.000 0.277 1417 P C -1.181 175.869 177.300 -0.416 0.000 1.240 1417 P CA -0.505 62.410 63.100 -0.309 0.000 0.798 1417 P CB 0.901 32.392 31.700 -0.348 0.000 0.979 1418 L N 3.935 124.849 121.223 -0.515 0.000 2.287 1418 L HA 0.431 4.771 4.340 -0.000 0.000 0.287 1418 L C -1.345 175.181 176.870 -0.574 0.000 1.022 1418 L CA -0.714 53.879 54.840 -0.411 0.000 0.814 1418 L CB 0.116 42.016 42.059 -0.266 0.000 1.217 1418 L HN 0.180 nan 8.230 nan 0.000 0.420 1419 Y N 5.795 126.017 120.300 -0.130 0.000 2.335 1419 Y HA 0.679 5.228 4.550 -0.000 0.000 0.338 1419 Y C -0.501 175.316 175.900 -0.138 0.000 0.977 1419 Y CA -0.587 57.432 58.100 -0.135 0.000 1.114 1419 Y CB 1.571 39.949 38.460 -0.138 0.000 1.182 1419 Y HN 0.439 nan 8.280 nan 0.000 0.463 1420 L N 2.456 123.688 121.223 0.016 0.000 2.436 1420 L HA 0.356 4.696 4.340 -0.000 0.000 0.268 1420 L C -0.262 176.609 176.870 0.001 0.000 0.974 1420 L CA -0.896 53.934 54.840 -0.016 0.000 0.826 1420 L CB 2.004 44.031 42.059 -0.053 0.000 1.291 1420 L HN 0.905 nan 8.230 nan 0.000 0.406 1421 C N 2.730 122.029 119.300 -0.002 0.000 4.331 1421 C HA -0.147 4.313 4.460 -0.000 0.000 0.293 1421 C C 1.479 176.466 174.990 -0.006 0.000 1.436 1421 C CA 0.734 59.756 59.018 0.006 0.000 1.993 1421 C CB -2.469 25.294 27.740 0.039 0.000 1.266 1421 C HN 1.365 nan 8.230 nan 0.000 0.795 1422 G N -1.523 107.264 108.800 -0.022 0.000 2.195 1422 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.246 1422 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.246 1422 G C -0.142 174.762 174.900 0.006 0.000 0.984 1422 G CA 0.299 45.373 45.100 -0.043 0.000 0.633 1422 G HN 0.768 nan 8.290 nan 0.000 0.525 1423 L N 0.526 121.782 121.223 0.055 0.000 2.334 1423 L HA 0.691 5.031 4.340 -0.000 0.000 0.273 1423 L C 0.657 177.612 176.870 0.142 0.000 1.013 1423 L CA -1.119 53.770 54.840 0.080 0.000 0.816 1423 L CB 1.981 44.052 42.059 0.021 0.000 1.278 1423 L HN 0.154 nan 8.230 nan 0.000 0.431 1424 L N 3.734 125.041 121.223 0.140 0.000 2.410 1424 L HA 0.290 4.630 4.340 -0.000 0.000 0.273 1424 L C -0.644 176.106 176.870 -0.199 0.000 1.144 1424 L CA -0.203 54.572 54.840 -0.108 0.000 0.863 1424 L CB 0.351 42.375 42.059 -0.058 0.000 1.140 1424 L HN 0.402 nan 8.230 nan 0.000 0.463 1425 I N 6.914 127.292 120.570 -0.321 0.000 2.328 1425 I HA 0.335 4.505 4.170 -0.000 0.000 0.287 1425 I C -2.056 173.871 176.117 -0.317 0.000 1.012 1425 I CA -2.526 58.522 61.300 -0.419 0.000 1.195 1425 I CB 0.837 38.545 38.000 -0.486 0.000 1.350 1425 I HN 0.425 nan 8.210 nan 0.000 0.464 1426 P HA 0.061 nan 4.420 nan 0.000 0.261 1426 P C -0.186 177.045 177.300 -0.115 0.000 1.183 1426 P CA 0.555 63.584 63.100 -0.118 0.000 0.761 1426 P CB 0.640 32.326 31.700 -0.024 0.000 0.785 1427 S N 3.206 118.838 115.700 -0.113 0.000 2.543 1427 S HA 0.472 4.942 4.470 -0.000 0.000 0.274 1427 S C -2.177 172.373 174.600 -0.082 0.000 1.149 1427 S CA -1.028 57.111 58.200 -0.102 0.000 0.866 1427 S CB 1.015 64.131 63.200 -0.140 0.000 1.111 1427 S HN 0.225 nan 8.310 nan 0.000 0.457 1428 P HA 0.143 nan 4.420 nan 0.000 0.231 1428 P C 0.270 177.537 177.300 -0.056 0.000 1.168 1428 P CA 0.596 63.666 63.100 -0.050 0.000 0.779 1428 P CB -0.162 31.516 31.700 -0.037 0.000 0.844 1429 V N -4.025 115.848 119.914 -0.068 0.000 3.040 1429 V HA 0.985 5.104 4.120 -0.000 0.000 0.312 1429 V C -0.354 175.686 176.094 -0.091 0.000 1.115 1429 V CA -0.617 61.642 62.300 -0.068 0.000 0.998 1429 V CB 1.666 33.456 31.823 -0.055 0.000 1.042 1429 V HN 0.162 nan 8.190 nan 0.000 0.433 1430 G N 0.253 109.002 108.800 -0.085 0.000 2.660 1430 G HA2 0.802 4.762 3.960 -0.000 0.000 0.290 1430 G HA3 0.802 4.762 3.960 -0.000 0.000 0.290 1430 G C -0.708 174.150 174.900 -0.069 0.000 1.432 1430 G CA -0.413 44.625 45.100 -0.104 0.000 0.807 1430 G HN 1.571 nan 8.290 nan 0.000 0.485 1431 A N -0.245 122.534 122.820 -0.068 0.000 2.477 1431 A HA 0.512 4.832 4.320 -0.000 0.000 0.246 1431 A C 0.139 177.716 177.584 -0.012 0.000 1.078 1431 A CA -0.196 51.813 52.037 -0.047 0.000 0.770 1431 A CB 0.558 19.472 19.000 -0.143 0.000 1.011 1431 A HN 1.702 nan 8.150 nan 0.000 0.494 1432 L N 2.819 124.052 121.223 0.016 0.000 2.302 1432 L HA 0.678 5.018 4.340 -0.000 0.000 0.285 1432 L C 0.048 176.977 176.870 0.097 0.000 1.090 1432 L CA 0.717 55.585 54.840 0.047 0.000 0.866 1432 L CB -0.143 41.935 42.059 0.031 0.000 1.244 1432 L HN 1.004 nan 8.230 nan 0.000 0.435 1433 A N 2.838 125.730 122.820 0.121 0.000 2.599 1433 A HA 0.511 4.831 4.320 -0.000 0.000 0.290 1433 A C -0.072 177.689 177.584 0.295 0.000 1.101 1433 A CA -0.549 51.594 52.037 0.177 0.000 0.674 1433 A CB 0.570 19.657 19.000 0.146 0.000 1.277 1433 A HN 0.632 nan 8.150 nan 0.000 0.419 1434 H N 0.405 119.536 119.070 0.101 0.000 2.502 1434 H HA 0.100 4.656 4.556 -0.000 0.000 0.283 1434 H C 1.508 176.900 175.328 0.107 0.000 1.015 1434 H CA 1.091 57.194 56.048 0.091 0.000 1.298 1434 H CB -0.173 29.642 29.762 0.089 0.000 1.411 1434 H HN 0.622 nan 8.280 nan 0.000 0.556 1435 S N 0.618 116.471 115.700 0.255 0.000 2.607 1435 S HA 0.062 4.532 4.470 -0.000 0.000 0.272 1435 S C 0.956 175.624 174.600 0.112 0.000 1.166 1435 S CA -0.194 58.142 58.200 0.227 0.000 1.021 1435 S CB 0.619 64.031 63.200 0.353 0.000 1.113 1435 S HN 0.364 nan 8.310 nan 0.000 0.531 1436 D N -1.256 119.175 120.400 0.052 0.000 2.340 1436 D HA 0.213 4.853 4.640 -0.000 0.000 0.220 1436 D C 1.211 177.481 176.300 -0.050 0.000 1.039 1436 D CA 0.417 54.405 54.000 -0.020 0.000 0.866 1436 D CB -1.020 39.642 40.800 -0.231 0.000 0.913 1436 D HN 0.963 nan 8.370 nan 0.000 0.523 1437 G N 0.889 109.561 108.800 -0.214 0.000 2.225 1437 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.267 1437 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.267 1437 G C -0.205 174.347 174.900 -0.581 0.000 1.024 1437 G CA 0.209 44.846 45.100 -0.773 0.000 0.784 1437 G HN 0.518 nan 8.290 nan 0.000 0.507 1438 D N 0.428 120.552 120.400 -0.460 0.000 2.383 1438 D HA 0.520 5.160 4.640 -0.000 0.000 0.245 1438 D C 1.535 177.616 176.300 -0.365 0.000 1.263 1438 D CA 0.492 54.295 54.000 -0.329 0.000 0.936 1438 D CB 0.459 41.091 40.800 -0.280 0.000 1.053 1438 D HN 0.355 nan 8.370 nan 0.000 0.507 1439 A N 3.876 126.660 122.820 -0.059 0.000 1.969 1439 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 1439 A C 2.106 179.713 177.584 0.039 0.000 1.169 1439 A CA 1.507 53.610 52.037 0.109 0.000 0.635 1439 A CB -0.215 18.899 19.000 0.190 0.000 0.810 1439 A HN 0.596 nan 8.150 nan 0.000 0.445 1440 A N -0.361 122.460 122.820 0.002 0.000 1.873 1440 A HA -0.092 4.228 4.320 -0.000 0.000 0.215 1440 A C 2.192 179.780 177.584 0.007 0.000 1.186 1440 A CA 1.822 53.870 52.037 0.018 0.000 0.616 1440 A CB -0.475 18.541 19.000 0.028 0.000 0.823 1440 A HN 0.444 nan 8.150 nan 0.000 0.442 1441 M N -0.764 118.810 119.600 -0.044 0.000 2.175 1441 M HA -0.109 4.371 4.480 -0.000 0.000 0.264 1441 M C 1.919 178.279 176.300 0.100 0.000 1.063 1441 M CA 1.505 56.796 55.300 -0.015 0.000 1.119 1441 M CB -1.563 30.993 32.600 -0.073 0.000 1.377 1441 M HN 0.620 nan 8.290 nan 0.000 0.415 1442 H N 0.194 119.307 119.070 0.072 0.000 2.326 1442 H HA -0.017 4.538 4.556 -0.000 0.000 0.301 1442 H C 2.278 177.631 175.328 0.041 0.000 1.081 1442 H CA 1.016 57.115 56.048 0.087 0.000 1.334 1442 H CB 0.073 29.919 29.762 0.141 0.000 1.385 1442 H HN 0.445 nan 8.280 nan 0.000 0.504 1443 A N 1.157 124.064 122.820 0.145 0.000 1.902 1443 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 1443 A C 2.369 179.961 177.584 0.013 0.000 1.181 1443 A CA 1.187 53.243 52.037 0.032 0.000 0.623 1443 A CB -0.785 18.206 19.000 -0.014 0.000 0.818 1443 A HN 0.271 nan 8.150 nan 0.000 0.443 1444 L N -0.718 120.526 121.223 0.034 0.000 2.083 1444 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 1444 L C 2.797 179.697 176.870 0.050 0.000 1.083 1444 L CA 1.737 56.596 54.840 0.031 0.000 0.752 1444 L CB -0.794 41.284 42.059 0.031 0.000 0.899 1444 L HN 0.362 nan 8.230 nan 0.000 0.433 1445 T N -1.172 113.428 114.554 0.077 0.000 2.708 1445 T HA -0.182 4.168 4.350 -0.000 0.000 0.266 1445 T C 1.489 176.244 174.700 0.092 0.000 1.037 1445 T CA 1.456 63.614 62.100 0.096 0.000 1.146 1445 T CB -0.234 68.712 68.868 0.129 0.000 0.865 1445 T HN 0.274 nan 8.240 nan 0.000 0.435 1446 D N 1.182 121.624 120.400 0.070 0.000 2.123 1446 D HA -0.032 4.608 4.640 -0.000 0.000 0.196 1446 D C 2.295 178.612 176.300 0.029 0.000 0.992 1446 D CA 1.225 55.247 54.000 0.037 0.000 0.833 1446 D CB -0.421 40.380 40.800 0.002 0.000 0.954 1446 D HN 0.392 nan 8.370 nan 0.000 0.455 1447 A N 0.262 123.092 122.820 0.015 0.000 1.933 1447 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 1447 A C 2.396 180.020 177.584 0.067 0.000 1.175 1447 A CA 0.831 52.884 52.037 0.026 0.000 0.628 1447 A CB -0.677 18.328 19.000 0.008 0.000 0.814 1447 A HN 0.218 nan 8.150 nan 0.000 0.444 1448 L N -0.620 120.649 121.223 0.076 0.000 2.027 1448 L HA -0.172 4.168 4.340 -0.000 0.000 0.206 1448 L C 2.580 179.526 176.870 0.127 0.000 1.074 1448 L CA 1.089 55.992 54.840 0.104 0.000 0.745 1448 L CB -0.514 41.600 42.059 0.091 0.000 0.898 1448 L HN 0.381 nan 8.230 nan 0.000 0.433 1449 L N -1.301 119.982 121.223 0.100 0.000 2.012 1449 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 1449 L C 2.810 179.737 176.870 0.095 0.000 1.073 1449 L CA 1.323 56.216 54.840 0.089 0.000 0.748 1449 L CB -0.705 41.383 42.059 0.048 0.000 0.891 1449 L HN 0.210 nan 8.230 nan 0.000 0.431 1450 S N -0.318 115.425 115.700 0.072 0.000 2.387 1450 S HA -0.239 4.231 4.470 -0.000 0.000 0.230 1450 S C 2.051 176.688 174.600 0.060 0.000 1.035 1450 S CA 1.339 59.576 58.200 0.061 0.000 1.014 1450 S CB -0.185 63.051 63.200 0.061 0.000 0.836 1450 S HN 0.478 nan 8.310 nan 0.000 0.466 1451 A N -1.246 121.623 122.820 0.082 0.000 2.125 1451 A HA 0.019 4.339 4.320 -0.000 0.000 0.219 1451 A C 1.385 178.910 177.584 -0.100 0.000 1.156 1451 A CA 1.134 53.183 52.037 0.020 0.000 0.671 1451 A CB -0.457 18.591 19.000 0.081 0.000 0.794 1451 A HN 0.710 nan 8.150 nan 0.000 0.459 1452 Y N -1.633 118.677 120.300 0.016 0.000 2.588 1452 Y HA 0.378 4.928 4.550 -0.000 0.000 0.247 1452 Y C 1.506 177.408 175.900 0.004 0.000 1.157 1452 Y CA 0.045 58.151 58.100 0.010 0.000 1.215 1452 Y CB 0.613 39.080 38.460 0.011 0.000 1.245 1452 Y HN 0.387 nan 8.280 nan 0.000 0.534 1453 G N 1.000 109.853 108.800 0.089 0.000 2.198 1453 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.257 1453 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.257 1453 G C 0.657 175.586 174.900 0.048 0.000 1.042 1453 G CA 0.631 45.761 45.100 0.049 0.000 0.791 1453 G HN 0.452 nan 8.290 nan 0.000 0.502 1454 L N -0.535 120.723 121.223 0.058 0.000 2.567 1454 L HA 0.474 4.814 4.340 -0.000 0.000 0.225 1454 L C 1.812 178.665 176.870 -0.029 0.000 1.119 1454 L CA 0.901 55.752 54.840 0.019 0.000 0.871 1454 L CB -0.115 41.958 42.059 0.022 0.000 1.036 1454 L HN 1.057 nan 8.230 nan 0.000 0.459 1455 G N 0.485 109.272 108.800 -0.023 0.000 2.295 1455 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.195 1455 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.195 1455 G C -1.806 173.065 174.900 -0.049 0.000 1.269 1455 G CA -0.160 44.910 45.100 -0.051 0.000 1.170 1455 G HN 0.270 nan 8.290 nan 0.000 0.511 1456 D N -1.654 118.698 120.400 -0.081 0.000 2.652 1456 D HA 0.570 5.210 4.640 -0.000 0.000 0.285 1456 D C 1.638 177.874 176.300 -0.107 0.000 1.173 1456 D CA -0.113 53.848 54.000 -0.065 0.000 0.981 1456 D CB 0.302 41.073 40.800 -0.050 0.000 1.440 1456 D HN 1.285 nan 8.370 nan 0.000 0.485 1457 I N -2.578 117.955 120.570 -0.061 0.000 2.394 1457 I HA 0.136 4.306 4.170 -0.000 0.000 0.251 1457 I C 1.748 177.772 176.117 -0.155 0.000 1.136 1457 I CA 1.383 62.657 61.300 -0.044 0.000 1.425 1457 I CB -0.566 37.398 38.000 -0.061 0.000 1.079 1457 I HN 0.415 nan 8.210 nan 0.000 0.425 1458 G N 1.611 110.327 108.800 -0.141 0.000 2.421 1458 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.217 1458 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.217 1458 G C 1.563 176.380 174.900 -0.138 0.000 1.143 1458 G CA 0.742 45.764 45.100 -0.129 0.000 0.784 1458 G HN 0.389 nan 8.290 nan 0.000 0.541 1459 L N 0.166 121.295 121.223 -0.157 0.000 2.023 1459 L HA 0.211 4.551 4.340 -0.000 0.000 0.205 1459 L C 2.549 179.268 176.870 -0.252 0.000 1.073 1459 L CA 1.462 56.205 54.840 -0.162 0.000 0.745 1459 L CB -0.291 41.683 42.059 -0.143 0.000 0.900 1459 L HN 0.148 nan 8.230 nan 0.000 0.435 1460 L N -1.938 119.015 121.223 -0.451 0.000 2.307 1460 L HA 0.028 4.367 4.340 -0.000 0.000 0.211 1460 L C 0.241 176.432 176.870 -1.132 0.000 1.099 1460 L CA 0.352 54.699 54.840 -0.822 0.000 0.816 1460 L CB -0.002 41.321 42.059 -1.227 0.000 0.952 1460 L HN 0.166 nan 8.230 nan 0.000 0.455 1461 F N 0.321 119.965 119.950 -0.510 0.000 2.597 1461 F HA 0.354 4.881 4.527 -0.000 0.000 0.336 1461 F C -2.168 173.398 175.800 -0.389 0.000 1.432 1461 F CA -2.410 55.118 58.000 -0.788 0.000 1.120 1461 F CB -0.201 37.897 39.000 -1.505 0.000 1.253 1461 F HN -0.123 nan 8.300 nan 0.000 0.546 1462 P HA 0.183 nan 4.420 nan 0.000 0.276 1462 P C -0.169 177.206 177.300 0.124 0.000 1.252 1462 P CA -0.203 62.913 63.100 0.026 0.000 0.802 1462 P CB 1.527 33.241 31.700 0.024 0.000 1.035 1463 D N -1.045 119.419 120.400 0.108 0.000 2.312 1463 D HA -0.110 4.530 4.640 -0.000 0.000 0.211 1463 D C 1.512 177.880 176.300 0.113 0.000 0.964 1463 D CA 1.298 55.380 54.000 0.136 0.000 0.877 1463 D CB -0.861 40.023 40.800 0.140 0.000 0.924 1463 D HN 0.408 nan 8.370 nan 0.000 0.515 1464 T N -1.729 112.880 114.554 0.091 0.000 3.035 1464 T HA -0.134 4.215 4.350 -0.000 0.000 0.268 1464 T C 0.797 175.535 174.700 0.064 0.000 1.109 1464 T CA 0.394 62.534 62.100 0.066 0.000 1.119 1464 T CB -0.072 68.825 68.868 0.049 0.000 0.900 1464 T HN 0.018 nan 8.240 nan 0.000 0.503 1465 D N 2.621 123.084 120.400 0.104 0.000 2.347 1465 D HA 0.186 4.825 4.640 -0.000 0.000 0.235 1465 D C -1.667 174.634 176.300 0.003 0.000 1.149 1465 D CA -2.570 51.470 54.000 0.067 0.000 0.850 1465 D CB 1.868 42.777 40.800 0.181 0.000 1.061 1465 D HN -0.000 nan 8.370 nan 0.000 0.487 1466 P HA -0.118 nan 4.420 nan 0.000 0.223 1466 P C 0.797 178.006 177.300 -0.152 0.000 1.144 1466 P CA 0.829 63.890 63.100 -0.065 0.000 0.783 1466 P CB 0.213 31.872 31.700 -0.068 0.000 0.771 1467 R N -2.064 118.208 120.500 -0.381 0.000 2.240 1467 R HA 0.031 4.371 4.340 -0.000 0.000 0.203 1467 R C 1.695 177.692 176.300 -0.505 0.000 1.011 1467 R CA 0.983 56.691 56.100 -0.654 0.000 1.007 1467 R CB -0.511 29.093 30.300 -1.161 0.000 0.911 1467 R HN 0.362 nan 8.270 nan 0.000 0.468 1468 W N 0.611 122.016 121.300 0.176 0.000 2.901 1468 W HA 0.255 4.915 4.660 -0.000 0.000 0.281 1468 W C 0.565 177.246 176.519 0.270 0.000 1.167 1468 W CA -1.134 56.390 57.345 0.298 0.000 1.506 1468 W CB 0.469 30.073 29.460 0.240 0.000 0.985 1468 W HN -0.171 nan 8.180 nan 0.000 0.590 1469 R N 1.550 122.249 120.500 0.332 0.000 2.488 1469 R HA 0.219 4.559 4.340 -0.000 0.000 0.317 1469 R C 1.120 177.539 176.300 0.198 0.000 0.941 1469 R CA 1.575 57.815 56.100 0.233 0.000 1.076 1469 R CB -0.199 30.178 30.300 0.129 0.000 0.917 1469 R HN 0.274 nan 8.270 nan 0.000 0.407 1470 G N 2.747 111.674 108.800 0.213 0.000 2.143 1470 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.249 1470 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.249 1470 G C -0.236 174.724 174.900 0.099 0.000 0.981 1470 G CA 0.123 45.300 45.100 0.128 0.000 0.665 1470 G HN 0.615 nan 8.290 nan 0.000 0.528 1471 E N 0.177 120.482 120.200 0.176 0.000 2.283 1471 E HA 0.382 4.732 4.350 -0.000 0.000 0.267 1471 E C 0.796 177.275 176.600 -0.201 0.000 1.045 1471 E CA -0.783 55.627 56.400 0.017 0.000 0.884 1471 E CB 0.932 30.701 29.700 0.115 0.000 1.106 1471 E HN 0.335 nan 8.360 nan 0.000 0.408 1472 R N 0.498 120.824 120.500 -0.290 0.000 2.679 1472 R HA 0.036 4.376 4.340 -0.000 0.000 0.268 1472 R C 1.268 177.165 176.300 -0.671 0.000 1.044 1472 R CA 0.052 55.919 56.100 -0.389 0.000 1.105 1472 R CB 0.395 30.506 30.300 -0.314 0.000 0.989 1472 R HN 0.487 nan 8.270 nan 0.000 0.447 1473 S N 1.588 116.986 115.700 -0.503 0.000 2.419 1473 S HA -0.205 4.265 4.470 -0.000 0.000 0.235 1473 S C 1.620 175.925 174.600 -0.491 0.000 1.019 1473 S CA 1.525 59.430 58.200 -0.492 0.000 0.982 1473 S CB -0.128 62.974 63.200 -0.163 0.000 0.789 1473 S HN 0.707 nan 8.310 nan 0.000 0.490 1474 E N 1.129 121.107 120.200 -0.369 0.000 2.153 1474 E HA -0.137 4.212 4.350 -0.000 0.000 0.194 1474 E C 1.725 178.151 176.600 -0.289 0.000 0.988 1474 E CA 1.077 57.324 56.400 -0.255 0.000 0.811 1474 E CB -0.089 29.502 29.700 -0.181 0.000 0.746 1474 E HN 0.320 nan 8.360 nan 0.000 0.466 1475 V N 0.670 120.329 119.914 -0.426 0.000 2.343 1475 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 1475 V C 1.981 177.868 176.094 -0.346 0.000 1.051 1475 V CA 1.756 63.868 62.300 -0.312 0.000 1.036 1475 V CB -0.679 30.990 31.823 -0.257 0.000 0.654 1475 V HN 0.309 nan 8.190 nan 0.000 0.451 1476 F N -0.431 119.204 119.950 -0.525 0.000 2.163 1476 F HA -0.034 4.493 4.527 -0.000 0.000 0.297 1476 F C 2.064 177.481 175.800 -0.638 0.000 1.094 1476 F CA 0.772 58.060 58.000 -1.186 0.000 1.290 1476 F CB -1.318 36.816 39.000 -1.442 0.000 1.017 1476 F HN 0.092 nan 8.300 nan 0.000 0.483 1477 L N 0.567 121.685 121.223 -0.175 0.000 2.046 1477 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 1477 L C 2.570 179.417 176.870 -0.038 0.000 1.077 1477 L CA 1.680 56.482 54.840 -0.063 0.000 0.747 1477 L CB -0.381 41.649 42.059 -0.049 0.000 0.896 1477 L HN -0.087 nan 8.230 nan 0.000 0.432 1478 R N -0.284 120.181 120.500 -0.059 0.000 2.115 1478 R HA -0.171 4.169 4.340 -0.000 0.000 0.230 1478 R C 2.142 178.464 176.300 0.035 0.000 1.111 1478 R CA 1.412 57.507 56.100 -0.009 0.000 0.976 1478 R CB -0.735 29.561 30.300 -0.006 0.000 0.870 1478 R HN 0.489 nan 8.270 nan 0.000 0.445 1479 E N 1.202 121.428 120.200 0.044 0.000 2.107 1479 E HA -0.036 4.314 4.350 -0.000 0.000 0.191 1479 E C 1.837 178.535 176.600 0.163 0.000 0.982 1479 E CA 1.248 57.737 56.400 0.148 0.000 0.809 1479 E CB -0.119 29.723 29.700 0.237 0.000 0.756 1479 E HN 0.257 nan 8.360 nan 0.000 0.459 1480 A N 0.405 123.326 122.820 0.169 0.000 1.902 1480 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 1480 A C 2.273 179.896 177.584 0.065 0.000 1.181 1480 A CA 1.758 53.881 52.037 0.143 0.000 0.623 1480 A CB -0.587 18.500 19.000 0.145 0.000 0.818 1480 A HN 0.372 nan 8.150 nan 0.000 0.443 1481 M N -1.326 118.303 119.600 0.049 0.000 2.080 1481 M HA -0.199 4.281 4.480 -0.000 0.000 0.260 1481 M C 2.396 178.700 176.300 0.007 0.000 1.068 1481 M CA 2.077 57.392 55.300 0.025 0.000 1.109 1481 M CB -0.273 32.340 32.600 0.022 0.000 1.342 1481 M HN 0.493 nan 8.290 nan 0.000 0.405 1482 R N 0.558 121.075 120.500 0.029 0.000 2.083 1482 R HA -0.168 4.172 4.340 -0.000 0.000 0.237 1482 R C 1.959 178.254 176.300 -0.008 0.000 1.137 1482 R CA 1.570 57.684 56.100 0.024 0.000 0.951 1482 R CB -0.358 29.979 30.300 0.062 0.000 0.851 1482 R HN 0.372 nan 8.270 nan 0.000 0.434 1483 L N 0.423 121.642 121.223 -0.007 0.000 2.056 1483 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 1483 L C 2.529 179.300 176.870 -0.165 0.000 1.078 1483 L CA 1.145 55.953 54.840 -0.053 0.000 0.749 1483 L CB -0.427 41.616 42.059 -0.026 0.000 0.901 1483 L HN 0.208 nan 8.230 nan 0.000 0.433 1484 V N -3.354 116.440 119.914 -0.200 0.000 2.488 1484 V HA -0.139 3.981 4.120 -0.000 0.000 0.246 1484 V C 2.001 177.883 176.094 -0.354 0.000 1.046 1484 V CA 1.235 63.261 62.300 -0.458 0.000 1.053 1484 V CB -0.599 31.039 31.823 -0.308 0.000 0.679 1484 V HN 0.390 nan 8.190 nan 0.000 0.458 1485 E N 1.307 121.413 120.200 -0.157 0.000 2.153 1485 E HA -0.071 4.279 4.350 -0.000 0.000 0.194 1485 E C 2.311 178.858 176.600 -0.089 0.000 0.988 1485 E CA 1.341 57.687 56.400 -0.090 0.000 0.811 1485 E CB -0.378 29.300 29.700 -0.038 0.000 0.746 1485 E HN 0.729 nan 8.360 nan 0.000 0.466 1486 A N 0.790 123.552 122.820 -0.097 0.000 2.121 1486 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 1486 A C 1.817 179.349 177.584 -0.086 0.000 1.154 1486 A CA 0.891 52.887 52.037 -0.069 0.000 0.679 1486 A CB -0.119 18.851 19.000 -0.050 0.000 0.795 1486 A HN 0.031 nan 8.150 nan 0.000 0.458 1487 R N -1.617 118.781 120.500 -0.170 0.000 2.359 1487 R HA 0.279 4.619 4.340 -0.000 0.000 0.231 1487 R C 1.134 177.398 176.300 -0.060 0.000 0.913 1487 R CA 0.602 56.611 56.100 -0.151 0.000 1.075 1487 R CB 0.174 30.274 30.300 -0.334 0.000 1.087 1487 R HN 0.606 nan 8.270 nan 0.000 0.515 1488 G N -0.041 108.728 108.800 -0.050 0.000 2.176 1488 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.232 1488 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.232 1488 G C 0.265 175.193 174.900 0.046 0.000 0.986 1488 G CA -0.127 44.982 45.100 0.015 0.000 0.643 1488 G HN 0.475 nan 8.290 nan 0.000 0.522 1489 A N -0.075 122.758 122.820 0.022 0.000 2.498 1489 A HA 0.597 4.917 4.320 -0.000 0.000 0.239 1489 A C 0.460 178.084 177.584 0.066 0.000 1.068 1489 A CA 0.820 52.925 52.037 0.114 0.000 0.766 1489 A CB 0.246 19.304 19.000 0.096 0.000 1.003 1489 A HN 0.473 nan 8.150 nan 0.000 0.497 1490 K N 1.915 122.366 120.400 0.084 0.000 2.527 1490 K HA 0.358 4.678 4.320 -0.000 0.000 0.240 1490 K C -0.861 175.776 176.600 0.063 0.000 0.989 1490 K CA -0.453 55.868 56.287 0.057 0.000 0.985 1490 K CB 1.396 33.924 32.500 0.046 0.000 1.221 1490 K HN 0.570 nan 8.250 nan 0.000 0.458 1491 L N 3.730 124.986 121.223 0.056 0.000 2.499 1491 L HA 0.040 4.380 4.340 -0.000 0.000 0.273 1491 L C 0.280 177.175 176.870 0.043 0.000 1.195 1491 L CA 0.325 55.199 54.840 0.056 0.000 0.882 1491 L CB 0.531 42.620 42.059 0.049 0.000 1.133 1491 L HN 0.711 nan 8.230 nan 0.000 0.483 1492 L N 3.199 124.447 121.223 0.042 0.000 2.547 1492 L HA 0.419 4.758 4.340 -0.000 0.000 0.218 1492 L C 0.203 177.089 176.870 0.027 0.000 1.048 1492 L CA 0.798 55.657 54.840 0.032 0.000 0.859 1492 L CB -0.053 42.025 42.059 0.030 0.000 1.128 1492 L HN 0.843 nan 8.230 nan 0.000 0.483 1493 Q N -0.651 119.167 119.800 0.030 0.000 2.472 1493 Q HA 0.674 5.014 4.340 -0.000 0.000 0.281 1493 Q C -1.997 174.021 176.000 0.031 0.000 0.997 1493 Q CA -0.322 55.496 55.803 0.026 0.000 0.828 1493 Q CB 2.200 30.951 28.738 0.022 0.000 1.443 1493 Q HN 0.214 nan 8.270 nan 0.000 0.390 1494 A N 1.557 124.392 122.820 0.026 0.000 2.374 1494 A HA 0.756 5.075 4.320 -0.000 0.000 0.305 1494 A C -1.387 176.211 177.584 0.022 0.000 1.053 1494 A CA -0.436 51.618 52.037 0.029 0.000 0.726 1494 A CB 2.177 21.193 19.000 0.027 0.000 1.229 1494 A HN 0.400 nan 8.150 nan 0.000 0.431 1495 S N 2.107 117.824 115.700 0.028 0.000 2.605 1495 S HA 0.770 5.240 4.470 -0.000 0.000 0.308 1495 S C -0.781 173.837 174.600 0.030 0.000 1.113 1495 S CA -0.526 57.687 58.200 0.022 0.000 1.049 1495 S CB 0.140 63.356 63.200 0.026 0.000 1.001 1495 S HN 1.347 nan 8.310 nan 0.000 0.480 1496 L N 2.163 123.395 121.223 0.016 0.000 2.469 1496 L HA 0.951 5.291 4.340 -0.000 0.000 0.256 1496 L C -1.674 175.208 176.870 0.021 0.000 1.006 1496 L CA -1.150 53.705 54.840 0.025 0.000 0.832 1496 L CB 1.890 43.964 42.059 0.024 0.000 1.421 1496 L HN 0.300 nan 8.230 nan 0.000 0.410 1497 V N 2.341 122.280 119.914 0.041 0.000 2.540 1497 V HA 0.493 4.613 4.120 -0.000 0.000 0.302 1497 V C -0.139 176.010 176.094 0.092 0.000 1.035 1497 V CA -0.375 61.959 62.300 0.055 0.000 0.873 1497 V CB 1.748 33.604 31.823 0.056 0.000 0.992 1497 V HN 0.578 nan 8.190 nan 0.000 0.428 1498 L N 3.886 125.202 121.223 0.155 0.000 2.296 1498 L HA 0.584 4.924 4.340 -0.000 0.000 0.286 1498 L C 0.001 176.966 176.870 0.157 0.000 1.023 1498 L CA -0.162 54.780 54.840 0.171 0.000 0.812 1498 L CB 1.795 44.006 42.059 0.253 0.000 1.223 1498 L HN 0.589 nan 8.230 nan 0.000 0.421 1499 T N 5.687 120.305 114.554 0.106 0.000 2.772 1499 T HA 0.714 5.064 4.350 -0.000 0.000 0.288 1499 T C -0.485 174.258 174.700 0.072 0.000 0.994 1499 T CA -0.422 61.731 62.100 0.088 0.000 0.951 1499 T CB 0.907 69.818 68.868 0.071 0.000 0.933 1499 T HN 0.521 nan 8.240 nan 0.000 0.447 1500 L N 0.603 121.860 121.223 0.058 0.000 2.643 1500 L HA 0.587 4.927 4.340 -0.000 0.000 0.256 1500 L C -0.628 176.255 176.870 0.022 0.000 0.931 1500 L CA -1.004 53.858 54.840 0.037 0.000 0.895 1500 L CB 1.669 43.737 42.059 0.015 0.000 1.430 1500 L HN 0.168 nan 8.230 nan 0.000 0.419 1501 D N 1.373 121.786 120.400 0.022 0.000 2.149 1501 D HA -0.014 4.626 4.640 -0.000 0.000 0.201 1501 D C 0.407 176.707 176.300 -0.000 0.000 0.972 1501 D CA 1.370 55.379 54.000 0.016 0.000 0.835 1501 D CB 0.206 41.018 40.800 0.020 0.000 0.966 1501 D HN 0.662 nan 8.370 nan 0.000 0.476 1502 R N 0.074 120.566 120.500 -0.013 0.000 2.707 1502 R HA 0.474 4.814 4.340 -0.000 0.000 0.272 1502 R C -3.161 173.109 176.300 -0.049 0.000 1.011 1502 R CA -1.378 54.705 56.100 -0.028 0.000 0.893 1502 R CB 1.806 32.094 30.300 -0.020 0.000 1.233 1502 R HN -0.215 nan 8.270 nan 0.000 0.464 1503 P HA 0.196 nan 4.420 nan 0.000 0.282 1503 P C -0.974 176.290 177.300 -0.060 0.000 1.287 1503 P CA -0.630 62.441 63.100 -0.050 0.000 0.792 1503 P CB 0.681 32.352 31.700 -0.048 0.000 1.163 1504 K N 0.928 121.308 120.400 -0.034 0.000 2.412 1504 K HA 0.148 4.468 4.320 -0.000 0.000 0.281 1504 K C 1.010 177.569 176.600 -0.068 0.000 1.027 1504 K CA -0.018 56.241 56.287 -0.047 0.000 0.989 1504 K CB 0.365 32.855 32.500 -0.017 0.000 0.935 1504 K HN 0.448 nan 8.250 nan 0.000 0.475 1505 L N 1.704 122.777 121.223 -0.250 0.000 2.513 1505 L HA 0.033 4.373 4.340 -0.000 0.000 0.222 1505 L C 2.189 178.916 176.870 -0.237 0.000 1.096 1505 L CA 0.399 54.981 54.840 -0.429 0.000 0.857 1505 L CB -0.169 41.087 42.059 -1.338 0.000 1.026 1505 L HN 0.899 nan 8.230 nan 0.000 0.469 1506 G N 2.079 110.851 108.800 -0.047 0.000 2.556 1506 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.220 1506 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.220 1506 G C -0.691 174.236 174.900 0.046 0.000 1.156 1506 G CA 0.900 46.085 45.100 0.141 0.000 0.766 1506 G HN 0.317 nan 8.290 nan 0.000 0.583 1507 P HA 0.014 nan 4.420 nan 0.000 0.228 1507 P C 0.550 177.637 177.300 -0.355 0.000 1.151 1507 P CA 0.975 63.937 63.100 -0.229 0.000 0.770 1507 P CB -0.035 31.454 31.700 -0.352 0.000 0.786 1508 H N -2.566 116.496 119.070 -0.013 0.000 2.652 1508 H HA 0.247 4.803 4.556 -0.000 0.000 0.274 1508 H C 1.998 177.367 175.328 0.068 0.000 1.021 1508 H CA -0.237 55.808 56.048 -0.004 0.000 1.187 1508 H CB 0.081 29.804 29.762 -0.064 0.000 1.505 1508 H HN -0.073 nan 8.280 nan 0.000 0.530 1509 R N 1.575 122.209 120.500 0.224 0.000 2.096 1509 R HA -0.184 4.156 4.340 -0.000 0.000 0.240 1509 R C 2.204 178.609 176.300 0.175 0.000 1.139 1509 R CA 1.583 57.868 56.100 0.309 0.000 0.952 1509 R CB 0.062 30.544 30.300 0.305 0.000 0.854 1509 R HN 0.142 nan 8.270 nan 0.000 0.436 1510 K N 0.213 120.677 120.400 0.107 0.000 2.032 1510 K HA -0.141 4.179 4.320 -0.000 0.000 0.209 1510 K C 1.817 178.462 176.600 0.074 0.000 1.048 1510 K CA 1.704 58.033 56.287 0.071 0.000 0.927 1510 K CB -0.228 32.299 32.500 0.044 0.000 0.712 1510 K HN 0.278 nan 8.250 nan 0.000 0.441 1511 A N 1.331 124.203 122.820 0.087 0.000 1.930 1511 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 1511 A C 2.321 179.956 177.584 0.085 0.000 1.175 1511 A CA 0.997 53.081 52.037 0.080 0.000 0.627 1511 A CB -0.402 18.653 19.000 0.092 0.000 0.815 1511 A HN 0.315 nan 8.150 nan 0.000 0.443 1512 L N -0.706 120.589 121.223 0.120 0.000 2.056 1512 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 1512 L C 2.497 179.424 176.870 0.095 0.000 1.078 1512 L CA 0.941 55.852 54.840 0.117 0.000 0.749 1512 L CB -0.444 41.729 42.059 0.189 0.000 0.901 1512 L HN 0.234 nan 8.230 nan 0.000 0.433 1513 V N -0.334 119.637 119.914 0.094 0.000 2.427 1513 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 1513 V C 2.026 178.145 176.094 0.041 0.000 1.051 1513 V CA 1.740 64.074 62.300 0.057 0.000 1.048 1513 V CB -0.525 31.323 31.823 0.042 0.000 0.666 1513 V HN 0.422 nan 8.190 nan 0.000 0.456 1514 D N -0.385 120.041 120.400 0.043 0.000 2.144 1514 D HA -0.140 4.500 4.640 -0.000 0.000 0.199 1514 D C 2.404 178.719 176.300 0.025 0.000 0.984 1514 D CA 1.692 55.711 54.000 0.030 0.000 0.834 1514 D CB -0.244 40.574 40.800 0.030 0.000 0.955 1514 D HN 0.411 nan 8.370 nan 0.000 0.465 1515 S N -0.293 115.425 115.700 0.031 0.000 2.355 1515 S HA -0.058 4.412 4.470 -0.000 0.000 0.222 1515 S C 2.104 176.713 174.600 0.015 0.000 1.031 1515 S CA 0.580 58.793 58.200 0.020 0.000 0.993 1515 S CB -0.281 62.933 63.200 0.022 0.000 0.859 1515 S HN 0.173 nan 8.310 nan 0.000 0.453 1516 L N 1.103 122.340 121.223 0.023 0.000 2.079 1516 L HA -0.083 4.257 4.340 -0.000 0.000 0.210 1516 L C 2.878 179.757 176.870 0.015 0.000 1.081 1516 L CA 1.476 56.327 54.840 0.018 0.000 0.752 1516 L CB -0.791 41.284 42.059 0.026 0.000 0.896 1516 L HN 0.405 nan 8.230 nan 0.000 0.433 1517 S N -0.042 115.667 115.700 0.016 0.000 2.359 1517 S HA -0.254 4.216 4.470 -0.000 0.000 0.224 1517 S C 2.209 176.815 174.600 0.010 0.000 1.035 1517 S CA 1.555 59.763 58.200 0.013 0.000 1.018 1517 S CB -0.139 63.069 63.200 0.014 0.000 0.876 1517 S HN 0.335 nan 8.310 nan 0.000 0.448 1518 R N -0.418 120.088 120.500 0.009 0.000 2.075 1518 R HA -0.006 4.334 4.340 -0.000 0.000 0.232 1518 R C 2.126 178.427 176.300 0.001 0.000 1.126 1518 R CA 1.391 57.495 56.100 0.005 0.000 0.963 1518 R CB -0.353 29.950 30.300 0.004 0.000 0.858 1518 R HN 0.363 nan 8.270 nan 0.000 0.435 1519 L N 0.373 121.595 121.223 -0.001 0.000 2.027 1519 L HA -0.088 4.251 4.340 -0.000 0.000 0.206 1519 L C 2.202 179.071 176.870 -0.001 0.000 1.074 1519 L CA 1.729 56.565 54.840 -0.007 0.000 0.745 1519 L CB -0.375 41.675 42.059 -0.015 0.000 0.898 1519 L HN 0.256 nan 8.230 nan 0.000 0.433 1520 M N -1.230 118.373 119.600 0.005 0.000 2.561 1520 M HA 0.082 4.562 4.480 -0.000 0.000 0.238 1520 M C 0.057 176.364 176.300 0.012 0.000 1.131 1520 M CA 0.108 55.414 55.300 0.011 0.000 1.046 1520 M CB 0.060 32.670 32.600 0.016 0.000 1.532 1520 M HN 0.130 nan 8.290 nan 0.000 0.497 1521 R N 1.221 121.727 120.500 0.010 0.000 3.422 1521 R HA -0.139 4.201 4.340 -0.000 0.000 0.267 1521 R C -1.070 175.238 176.300 0.013 0.000 1.074 1521 R CA 0.425 56.532 56.100 0.011 0.000 0.718 1521 R CB -2.545 27.761 30.300 0.011 0.000 1.157 1521 R HN 0.398 nan 8.270 nan 0.000 0.440 1522 L N 0.769 122.000 121.223 0.013 0.000 2.342 1522 L HA 0.576 4.916 4.340 -0.000 0.000 0.271 1522 L C -1.755 175.122 176.870 0.012 0.000 1.008 1522 L CA -2.455 52.393 54.840 0.014 0.000 0.818 1522 L CB 1.648 43.716 42.059 0.015 0.000 1.296 1522 L HN -0.159 nan 8.230 nan 0.000 0.427 1523 P HA 0.036 nan 4.420 nan 0.000 0.269 1523 P C -0.310 176.995 177.300 0.008 0.000 1.215 1523 P CA -0.251 62.854 63.100 0.009 0.000 0.780 1523 P CB 0.604 32.309 31.700 0.008 0.000 0.898 1524 Q N 1.085 120.889 119.800 0.007 0.000 2.291 1524 Q HA -0.145 4.195 4.340 -0.000 0.000 0.206 1524 Q C 1.277 177.278 176.000 0.002 0.000 0.976 1524 Q CA 1.393 57.199 55.803 0.006 0.000 0.875 1524 Q CB -0.266 28.476 28.738 0.007 0.000 0.927 1524 Q HN 0.652 nan 8.270 nan 0.000 0.450 1525 D N -0.039 120.362 120.400 0.002 0.000 2.371 1525 D HA -0.125 4.514 4.640 -0.000 0.000 0.221 1525 D C 1.117 177.417 176.300 0.000 0.000 0.986 1525 D CA 0.403 54.402 54.000 -0.001 0.000 0.899 1525 D CB 0.051 40.851 40.800 0.000 0.000 0.902 1525 D HN 0.068 nan 8.370 nan 0.000 0.530 1526 R N 0.342 120.844 120.500 0.004 0.000 2.468 1526 R HA 0.252 4.592 4.340 -0.000 0.000 0.280 1526 R C 0.009 176.313 176.300 0.007 0.000 0.963 1526 R CA -0.346 55.758 56.100 0.007 0.000 1.083 1526 R CB 0.885 31.192 30.300 0.011 0.000 1.200 1526 R HN 0.206 nan 8.270 nan 0.000 0.541 1527 I N 0.897 121.469 120.570 0.003 0.000 2.328 1527 I HA 0.285 4.455 4.170 -0.000 0.000 0.287 1527 I C 0.472 176.582 176.117 -0.012 0.000 1.012 1527 I CA -0.559 60.742 61.300 0.001 0.000 1.195 1527 I CB 1.346 39.349 38.000 0.005 0.000 1.350 1527 I HN -0.039 nan 8.210 nan 0.000 0.464 1528 G N 7.191 115.982 108.800 -0.015 0.000 2.603 1528 G HA2 0.522 4.482 3.960 -0.000 0.000 0.324 1528 G HA3 0.522 4.482 3.960 -0.000 0.000 0.324 1528 G C -1.188 173.679 174.900 -0.055 0.000 1.178 1528 G CA -0.286 44.793 45.100 -0.035 0.000 1.023 1528 G HN 0.412 nan 8.290 nan 0.000 0.482 1529 L N 3.408 124.568 121.223 -0.106 0.000 2.325 1529 L HA 0.822 5.162 4.340 -0.000 0.000 0.281 1529 L C 0.200 176.855 176.870 -0.358 0.000 1.004 1529 L CA -0.340 54.401 54.840 -0.165 0.000 0.823 1529 L CB 2.013 44.001 42.059 -0.119 0.000 1.236 1529 L HN 0.478 nan 8.230 nan 0.000 0.415 1530 T N 0.980 115.339 114.554 -0.325 0.000 2.907 1530 T HA 0.746 5.096 4.350 -0.000 0.000 0.292 1530 T C -0.689 173.829 174.700 -0.303 0.000 1.043 1530 T CA -0.519 61.338 62.100 -0.405 0.000 1.003 1530 T CB 1.229 69.997 68.868 -0.167 0.000 1.084 1530 T HN 0.211 nan 8.240 nan 0.000 0.483 1531 F N 0.815 120.779 119.950 0.024 0.000 2.508 1531 F HA 0.781 5.308 4.527 -0.000 0.000 0.325 1531 F C 0.383 176.197 175.800 0.023 0.000 1.090 1531 F CA -1.204 56.811 58.000 0.025 0.000 0.945 1531 F CB 1.953 40.969 39.000 0.027 0.000 1.156 1531 F HN 0.428 nan 8.300 nan 0.000 0.463 1532 K N 0.500 121.031 120.400 0.218 0.000 2.508 1532 K HA 0.494 4.814 4.320 -0.000 0.000 0.260 1532 K C -0.518 176.142 176.600 0.100 0.000 0.949 1532 K CA -0.764 55.600 56.287 0.128 0.000 0.834 1532 K CB 2.260 34.812 32.500 0.087 0.000 1.365 1532 K HN 0.752 nan 8.250 nan 0.000 0.437 1533 T N -2.421 112.177 114.554 0.072 0.000 2.824 1533 T HA 0.121 4.471 4.350 -0.000 0.000 0.277 1533 T C 1.153 175.882 174.700 0.048 0.000 0.975 1533 T CA -0.235 61.897 62.100 0.053 0.000 0.966 1533 T CB 0.831 69.724 68.868 0.040 0.000 1.054 1533 T HN 0.533 nan 8.240 nan 0.000 0.533 1534 S N -0.756 114.969 115.700 0.042 0.000 2.575 1534 S HA 0.096 4.566 4.470 -0.000 0.000 0.215 1534 S C 0.391 175.008 174.600 0.029 0.000 0.966 1534 S CA -0.136 58.086 58.200 0.037 0.000 0.911 1534 S CB -0.704 62.519 63.200 0.038 0.000 0.780 1534 S HN 0.773 nan 8.310 nan 0.000 0.514 1535 E N 0.433 120.650 120.200 0.028 0.000 2.360 1535 E HA -0.234 4.115 4.350 -0.000 0.000 0.238 1535 E C 0.987 177.599 176.600 0.020 0.000 1.186 1535 E CA 0.934 57.348 56.400 0.023 0.000 0.719 1535 E CB -2.122 27.591 29.700 0.021 0.000 1.236 1535 E HN 1.102 nan 8.360 nan 0.000 0.386 1536 G N -1.204 107.610 108.800 0.022 0.000 2.241 1536 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.244 1536 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.244 1536 G C 0.779 175.692 174.900 0.021 0.000 0.998 1536 G CA 0.329 45.441 45.100 0.021 0.000 0.621 1536 G HN 0.273 nan 8.290 nan 0.000 0.519 1537 L N 0.977 122.211 121.223 0.019 0.000 2.109 1537 L HA 0.622 4.962 4.340 -0.000 0.000 0.207 1537 L C 2.062 178.939 176.870 0.012 0.000 1.086 1537 L CA 2.654 57.500 54.840 0.011 0.000 0.760 1537 L CB -0.306 41.757 42.059 0.006 0.000 0.910 1537 L HN 1.095 nan 8.230 nan 0.000 0.437 1538 A N -1.003 121.834 122.820 0.028 0.000 3.370 1538 A HA 0.477 4.796 4.320 -0.000 0.000 0.295 1538 A C -1.899 175.745 177.584 0.099 0.000 1.030 1538 A CA -0.540 51.528 52.037 0.052 0.000 0.883 1538 A CB -0.004 19.004 19.000 0.014 0.000 1.191 1538 A HN 0.121 nan 8.150 nan 0.000 0.507 1539 P HA 0.005 nan 4.420 nan 0.000 0.233 1539 P C 0.558 177.901 177.300 0.071 0.000 1.167 1539 P CA 0.879 64.018 63.100 0.066 0.000 0.770 1539 P CB 0.409 32.136 31.700 0.045 0.000 0.837 1540 S N -0.796 114.976 115.700 0.120 0.000 2.624 1540 S HA 0.210 4.680 4.470 -0.000 0.000 0.246 1540 S C 0.110 174.667 174.600 -0.071 0.000 1.072 1540 S CA -0.445 57.773 58.200 0.030 0.000 1.045 1540 S CB -0.265 62.933 63.200 -0.004 0.000 0.851 1540 S HN 0.278 nan 8.310 nan 0.000 0.480 1541 H N -0.113 118.970 119.070 0.021 0.000 2.865 1541 H HA 0.507 5.063 4.556 -0.000 0.000 0.372 1541 H C -1.106 174.242 175.328 0.033 0.000 1.173 1541 H CA -0.609 55.458 56.048 0.032 0.000 1.147 1541 H CB 2.142 31.920 29.762 0.026 0.000 1.805 1541 H HN 0.103 nan 8.280 nan 0.000 0.553 1542 V N 2.238 122.247 119.914 0.159 0.000 2.483 1542 V HA 0.297 4.417 4.120 -0.000 0.000 0.295 1542 V C -0.926 175.249 176.094 0.135 0.000 1.035 1542 V CA -0.263 62.107 62.300 0.117 0.000 0.896 1542 V CB 1.645 33.516 31.823 0.080 0.000 0.986 1542 V HN 0.750 nan 8.190 nan 0.000 0.447 1543 Q N 4.359 124.219 119.800 0.100 0.000 2.394 1543 Q HA 0.859 5.199 4.340 -0.000 0.000 0.273 1543 Q C -1.021 175.021 176.000 0.069 0.000 1.089 1543 Q CA -0.702 55.147 55.803 0.077 0.000 0.812 1543 Q CB 2.426 31.197 28.738 0.055 0.000 1.353 1543 Q HN 0.987 nan 8.270 nan 0.000 0.438 1544 A N 2.039 124.889 122.820 0.051 0.000 2.449 1544 A HA 0.806 5.126 4.320 -0.000 0.000 0.302 1544 A C -1.215 176.366 177.584 -0.005 0.000 1.048 1544 A CA -0.680 51.381 52.037 0.041 0.000 0.708 1544 A CB 1.501 20.530 19.000 0.048 0.000 1.274 1544 A HN 0.693 nan 8.150 nan 0.000 0.410 1545 R N 0.403 120.896 120.500 -0.012 0.000 2.621 1545 R HA 0.742 5.082 4.340 -0.000 0.000 0.284 1545 R C -0.950 175.308 176.300 -0.071 0.000 0.998 1545 R CA -0.514 55.532 56.100 -0.090 0.000 0.895 1545 R CB 2.530 32.833 30.300 0.005 0.000 1.195 1545 R HN 1.020 nan 8.270 nan 0.000 0.450 1546 A N 2.224 124.933 122.820 -0.185 0.000 2.449 1546 A HA 0.682 5.001 4.320 -0.000 0.000 0.302 1546 A C -1.143 176.435 177.584 -0.011 0.000 1.048 1546 A CA -0.635 51.365 52.037 -0.063 0.000 0.708 1546 A CB 1.887 20.859 19.000 -0.048 0.000 1.274 1546 A HN 0.358 nan 8.150 nan 0.000 0.410 1547 V N 2.171 122.144 119.914 0.098 0.000 2.495 1547 V HA 0.668 4.788 4.120 -0.000 0.000 0.298 1547 V C 0.020 176.163 176.094 0.083 0.000 1.031 1547 V CA -0.467 61.921 62.300 0.147 0.000 0.871 1547 V CB 1.468 33.390 31.823 0.165 0.000 0.988 1547 V HN 1.172 nan 8.190 nan 0.000 0.432 1548 V N 3.264 123.226 119.914 0.080 0.000 2.864 1548 V HA 0.869 4.989 4.120 -0.000 0.000 0.314 1548 V C -0.987 175.142 176.094 0.058 0.000 1.073 1548 V CA -0.994 61.344 62.300 0.063 0.000 0.956 1548 V CB 1.934 33.795 31.823 0.063 0.000 1.023 1548 V HN 0.715 nan 8.190 nan 0.000 0.435 1549 L N 3.762 125.015 121.223 0.050 0.000 2.385 1549 L HA 0.872 5.212 4.340 -0.000 0.000 0.273 1549 L C -1.345 175.554 176.870 0.048 0.000 0.990 1549 L CA -0.250 54.614 54.840 0.041 0.000 0.821 1549 L CB 1.591 43.669 42.059 0.031 0.000 1.279 1549 L HN 0.778 nan 8.230 nan 0.000 0.412 1550 L N 4.391 125.645 121.223 0.051 0.000 2.381 1550 L HA 0.833 5.173 4.340 -0.000 0.000 0.268 1550 L C -0.668 176.235 176.870 0.056 0.000 0.997 1550 L CA -0.340 54.544 54.840 0.072 0.000 0.818 1550 L CB 1.959 44.098 42.059 0.132 0.000 1.310 1550 L HN 0.743 nan 8.230 nan 0.000 0.416 1551 D N 0.000 120.435 120.400 0.058 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 0.050 0.000 0.868 1551 D CB 0.000 40.832 40.800 0.053 0.000 0.688 1551 D HN 0.000 nan 8.370 nan 0.000 0.683