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 1iv2_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 0.000 176.291 176.300 -0.015 0.000 0.893 1402 R CA 0.000 56.061 56.100 -0.065 0.000 0.921 1402 R CB 0.000 30.206 30.300 -0.157 0.000 0.687 1403 I N 0.388 120.947 120.570 -0.018 0.000 2.730 1403 I HA 0.772 4.942 4.170 -0.000 0.000 0.298 1403 I C -0.568 175.572 176.117 0.039 0.000 1.089 1403 I CA -0.285 61.028 61.300 0.021 0.000 1.041 1403 I CB 2.404 40.415 38.000 0.018 0.000 1.235 1403 I HN 0.730 nan 8.210 nan 0.000 0.423 1404 G N 4.091 112.938 108.800 0.078 0.000 2.659 1404 G HA2 0.534 4.494 3.960 -0.000 0.000 0.296 1404 G HA3 0.534 4.494 3.960 -0.000 0.000 0.296 1404 G C -2.462 172.539 174.900 0.168 0.000 1.369 1404 G CA -0.384 44.780 45.100 0.106 0.000 0.937 1404 G HN 0.455 nan 8.290 nan 0.000 0.485 1405 Y N 0.350 120.664 120.300 0.024 0.000 2.406 1405 Y HA 0.698 5.247 4.550 -0.000 0.000 0.340 1405 Y C 0.095 176.013 175.900 0.030 0.000 0.975 1405 Y CA -0.511 57.603 58.100 0.024 0.000 1.056 1405 Y CB 2.242 40.711 38.460 0.014 0.000 1.210 1405 Y HN 0.863 nan 8.280 nan 0.000 0.448 1406 G N 4.171 112.668 108.800 -0.505 0.000 2.619 1406 G HA2 0.646 4.606 3.960 -0.000 0.000 0.296 1406 G HA3 0.646 4.606 3.960 -0.000 0.000 0.296 1406 G C -1.791 172.816 174.900 -0.489 0.000 1.334 1406 G CA -0.933 43.957 45.100 -0.350 0.000 0.934 1406 G HN 0.590 nan 8.290 nan 0.000 0.476 1407 E N -0.602 119.444 120.200 -0.257 0.000 2.416 1407 E HA 0.581 4.931 4.350 -0.000 0.000 0.273 1407 E C -1.747 174.822 176.600 -0.051 0.000 0.935 1407 E CA -0.760 55.540 56.400 -0.167 0.000 0.784 1407 E CB 3.091 32.721 29.700 -0.115 0.000 1.301 1407 E HN 0.447 nan 8.360 nan 0.000 0.454 1408 D N -0.105 120.283 120.400 -0.020 0.000 2.663 1408 D HA 0.397 5.037 4.640 -0.000 0.000 0.233 1408 D C -1.849 174.439 176.300 -0.020 0.000 1.240 1408 D CA -0.274 53.733 54.000 0.012 0.000 0.774 1408 D CB 1.754 42.635 40.800 0.134 0.000 1.443 1408 D HN 0.419 nan 8.370 nan 0.000 0.441 1409 S N 1.250 116.874 115.700 -0.127 0.000 2.570 1409 S HA 0.708 5.178 4.470 -0.000 0.000 0.270 1409 S C -1.561 172.818 174.600 -0.368 0.000 1.149 1409 S CA -0.837 57.311 58.200 -0.087 0.000 0.837 1409 S CB 1.860 65.059 63.200 -0.001 0.000 1.124 1409 S HN 0.491 nan 8.310 nan 0.000 0.465 1410 H N 0.317 119.458 119.070 0.119 0.000 2.894 1410 H HA 0.456 5.012 4.556 -0.000 0.000 0.367 1410 H C -0.569 174.704 175.328 -0.091 0.000 1.144 1410 H CA -0.604 55.467 56.048 0.038 0.000 1.180 1410 H CB 2.021 31.786 29.762 0.006 0.000 1.758 1410 H HN 0.742 nan 8.280 nan 0.000 0.541 1411 R N 2.199 122.598 120.500 -0.168 0.000 2.537 1411 R HA 0.220 4.560 4.340 -0.000 0.000 0.280 1411 R C -0.521 175.657 176.300 -0.204 0.000 1.058 1411 R CA -0.220 55.585 56.100 -0.492 0.000 1.057 1411 R CB 0.309 30.403 30.300 -0.343 0.000 0.973 1411 R HN 0.398 nan 8.270 nan 0.000 0.438 1412 L N 4.009 125.107 121.223 -0.208 0.000 2.295 1412 L HA 0.394 4.734 4.340 -0.000 0.000 0.285 1412 L C -0.457 176.360 176.870 -0.087 0.000 1.035 1412 L CA -0.449 54.329 54.840 -0.103 0.000 0.806 1412 L CB 1.778 43.795 42.059 -0.070 0.000 1.214 1412 L HN 0.636 nan 8.230 nan 0.000 0.426 1413 E N 1.410 121.571 120.200 -0.064 0.000 2.266 1413 E HA 0.374 4.724 4.350 -0.000 0.000 0.268 1413 E C -1.164 175.410 176.600 -0.043 0.000 0.879 1413 E CA -0.881 55.489 56.400 -0.049 0.000 0.762 1413 E CB 1.781 31.458 29.700 -0.039 0.000 1.199 1413 E HN 0.329 nan 8.360 nan 0.000 0.422 1414 E N 0.569 120.748 120.200 -0.035 0.000 2.442 1414 E HA 0.329 4.679 4.350 -0.000 0.000 0.262 1414 E C 0.927 177.507 176.600 -0.034 0.000 1.004 1414 E CA 1.383 57.763 56.400 -0.034 0.000 0.928 1414 E CB 0.264 29.949 29.700 -0.025 0.000 0.937 1414 E HN 0.737 nan 8.360 nan 0.000 0.446 1415 G N 2.360 111.136 108.800 -0.040 0.000 2.160 1415 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.251 1415 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.251 1415 G C -0.143 174.732 174.900 -0.042 0.000 1.008 1415 G CA 0.065 45.142 45.100 -0.038 0.000 0.724 1415 G HN 0.315 nan 8.290 nan 0.000 0.514 1416 R N 0.146 120.612 120.500 -0.057 0.000 2.711 1416 R HA 0.517 4.857 4.340 -0.000 0.000 0.284 1416 R C -2.540 173.691 176.300 -0.115 0.000 0.968 1416 R CA -1.841 54.222 56.100 -0.062 0.000 0.924 1416 R CB 2.192 32.464 30.300 -0.047 0.000 1.162 1416 R HN 0.131 nan 8.270 nan 0.000 0.465 1417 P HA 0.124 nan 4.420 nan 0.000 0.274 1417 P C -0.901 176.141 177.300 -0.430 0.000 1.231 1417 P CA -0.526 62.379 63.100 -0.325 0.000 0.790 1417 P CB 0.804 32.270 31.700 -0.392 0.000 0.951 1418 L N 3.769 124.680 121.223 -0.520 0.000 2.287 1418 L HA 0.437 4.777 4.340 -0.000 0.000 0.287 1418 L C -1.342 175.187 176.870 -0.568 0.000 1.022 1418 L CA -0.661 53.931 54.840 -0.413 0.000 0.814 1418 L CB 0.319 42.218 42.059 -0.266 0.000 1.217 1418 L HN 0.180 nan 8.230 nan 0.000 0.420 1419 Y N 5.806 126.032 120.300 -0.124 0.000 2.328 1419 Y HA 0.693 5.243 4.550 -0.000 0.000 0.336 1419 Y C -0.597 175.222 175.900 -0.134 0.000 0.960 1419 Y CA -0.651 57.371 58.100 -0.129 0.000 1.134 1419 Y CB 1.571 39.954 38.460 -0.128 0.000 1.166 1419 Y HN 0.422 nan 8.280 nan 0.000 0.464 1420 L N 2.264 123.496 121.223 0.014 0.000 2.436 1420 L HA 0.393 4.733 4.340 -0.000 0.000 0.268 1420 L C -0.261 176.605 176.870 -0.006 0.000 0.974 1420 L CA -0.918 53.910 54.840 -0.021 0.000 0.826 1420 L CB 2.092 44.114 42.059 -0.060 0.000 1.291 1420 L HN 0.879 nan 8.230 nan 0.000 0.406 1421 C N 2.858 122.154 119.300 -0.006 0.000 4.356 1421 C HA -0.137 4.323 4.460 -0.000 0.000 0.296 1421 C C 1.518 176.502 174.990 -0.010 0.000 1.424 1421 C CA 0.751 59.771 59.018 0.002 0.000 2.000 1421 C CB -2.452 25.308 27.740 0.033 0.000 1.262 1421 C HN 1.376 nan 8.230 nan 0.000 0.789 1422 G N -1.396 107.388 108.800 -0.027 0.000 2.176 1422 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.253 1422 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.253 1422 G C -0.104 174.796 174.900 0.000 0.000 0.979 1422 G CA 0.386 45.458 45.100 -0.046 0.000 0.641 1422 G HN 0.770 nan 8.290 nan 0.000 0.530 1423 L N 0.584 121.832 121.223 0.043 0.000 2.317 1423 L HA 0.628 4.968 4.340 -0.000 0.000 0.281 1423 L C 0.740 177.678 176.870 0.113 0.000 1.024 1423 L CA -1.027 53.848 54.840 0.058 0.000 0.810 1423 L CB 1.870 43.929 42.059 0.000 0.000 1.240 1423 L HN 0.166 nan 8.230 nan 0.000 0.427 1424 L N 4.395 125.697 121.223 0.132 0.000 2.462 1424 L HA 0.230 4.570 4.340 -0.000 0.000 0.272 1424 L C -0.553 176.202 176.870 -0.192 0.000 1.166 1424 L CA -0.026 54.775 54.840 -0.066 0.000 0.880 1424 L CB 0.290 42.339 42.059 -0.016 0.000 1.142 1424 L HN 0.397 nan 8.230 nan 0.000 0.473 1425 I N 6.925 127.311 120.570 -0.305 0.000 2.355 1425 I HA 0.337 4.507 4.170 -0.000 0.000 0.288 1425 I C -2.088 173.846 176.117 -0.304 0.000 0.999 1425 I CA -2.593 58.471 61.300 -0.393 0.000 1.163 1425 I CB 0.928 38.668 38.000 -0.434 0.000 1.316 1425 I HN 0.408 nan 8.210 nan 0.000 0.454 1426 P HA 0.102 nan 4.420 nan 0.000 0.263 1426 P C -0.194 177.039 177.300 -0.112 0.000 1.195 1426 P CA 0.406 63.432 63.100 -0.124 0.000 0.762 1426 P CB 0.693 32.371 31.700 -0.035 0.000 0.799 1427 S N 3.396 119.030 115.700 -0.110 0.000 2.558 1427 S HA 0.445 4.915 4.470 -0.000 0.000 0.277 1427 S C -2.183 172.368 174.600 -0.081 0.000 1.143 1427 S CA -1.013 57.129 58.200 -0.096 0.000 0.865 1427 S CB 1.016 64.140 63.200 -0.127 0.000 1.102 1427 S HN 0.186 nan 8.310 nan 0.000 0.454 1428 P HA 0.099 nan 4.420 nan 0.000 0.226 1428 P C 0.317 177.584 177.300 -0.056 0.000 1.153 1428 P CA 0.734 63.804 63.100 -0.050 0.000 0.777 1428 P CB -0.259 31.419 31.700 -0.036 0.000 0.794 1429 V N -4.094 115.779 119.914 -0.068 0.000 2.962 1429 V HA 0.972 5.092 4.120 -0.000 0.000 0.313 1429 V C -0.297 175.742 176.094 -0.092 0.000 1.099 1429 V CA -0.656 61.603 62.300 -0.068 0.000 0.971 1429 V CB 1.753 33.544 31.823 -0.055 0.000 1.028 1429 V HN 0.135 nan 8.190 nan 0.000 0.430 1430 G N 0.561 109.309 108.800 -0.087 0.000 2.684 1430 G HA2 0.810 4.769 3.960 -0.000 0.000 0.290 1430 G HA3 0.810 4.769 3.960 -0.000 0.000 0.290 1430 G C -0.687 174.168 174.900 -0.074 0.000 1.425 1430 G CA -0.414 44.623 45.100 -0.105 0.000 0.822 1430 G HN 1.521 nan 8.290 nan 0.000 0.482 1431 A N -0.251 122.527 122.820 -0.070 0.000 2.425 1431 A HA 0.534 4.853 4.320 -0.000 0.000 0.249 1431 A C -0.027 177.534 177.584 -0.039 0.000 1.084 1431 A CA -0.231 51.776 52.037 -0.050 0.000 0.781 1431 A CB 0.712 19.656 19.000 -0.092 0.000 1.019 1431 A HN 1.578 nan 8.150 nan 0.000 0.490 1432 L N 2.724 123.934 121.223 -0.023 0.000 2.282 1432 L HA 0.697 5.037 4.340 -0.000 0.000 0.287 1432 L C 0.060 176.933 176.870 0.006 0.000 1.075 1432 L CA 0.810 55.644 54.840 -0.009 0.000 0.839 1432 L CB -0.046 42.001 42.059 -0.020 0.000 1.219 1432 L HN 1.097 nan 8.230 nan 0.000 0.434 1433 A N 3.046 125.861 122.820 -0.008 0.000 2.511 1433 A HA 0.474 4.794 4.320 -0.000 0.000 0.293 1433 A C -0.080 177.528 177.584 0.040 0.000 1.098 1433 A CA -0.478 51.533 52.037 -0.044 0.000 0.643 1433 A CB 0.450 19.424 19.000 -0.043 0.000 1.302 1433 A HN 0.628 nan 8.150 nan 0.000 0.446 1434 H N 0.337 119.455 119.070 0.080 0.000 2.448 1434 H HA 0.100 4.656 4.556 -0.000 0.000 0.292 1434 H C 1.740 177.119 175.328 0.085 0.000 1.035 1434 H CA 1.371 57.463 56.048 0.074 0.000 1.349 1434 H CB -0.245 29.563 29.762 0.077 0.000 1.425 1434 H HN 0.703 nan 8.280 nan 0.000 0.539 1435 S N 1.106 116.931 115.700 0.207 0.000 2.598 1435 S HA 0.019 4.489 4.470 -0.000 0.000 0.267 1435 S C 0.973 175.624 174.600 0.086 0.000 1.189 1435 S CA -0.123 58.196 58.200 0.198 0.000 1.010 1435 S CB 0.632 64.022 63.200 0.316 0.000 1.084 1435 S HN 0.292 nan 8.310 nan 0.000 0.541 1436 D N -1.449 118.974 120.400 0.039 0.000 2.349 1436 D HA 0.227 4.867 4.640 -0.000 0.000 0.224 1436 D C 1.305 177.552 176.300 -0.089 0.000 1.029 1436 D CA 0.468 54.449 54.000 -0.033 0.000 0.879 1436 D CB -1.064 39.612 40.800 -0.207 0.000 0.906 1436 D HN 1.046 nan 8.370 nan 0.000 0.528 1437 G N 0.802 109.439 108.800 -0.272 0.000 2.187 1437 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.261 1437 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.261 1437 G C -0.070 174.539 174.900 -0.484 0.000 1.000 1437 G CA 0.235 44.889 45.100 -0.744 0.000 0.718 1437 G HN 0.529 nan 8.290 nan 0.000 0.519 1438 D N 0.643 120.782 120.400 -0.435 0.000 2.398 1438 D HA 0.496 5.136 4.640 -0.000 0.000 0.250 1438 D C 1.609 177.662 176.300 -0.412 0.000 1.287 1438 D CA 0.559 54.373 54.000 -0.310 0.000 0.992 1438 D CB 0.311 40.976 40.800 -0.225 0.000 1.071 1438 D HN 0.390 nan 8.370 nan 0.000 0.514 1439 A N 3.872 126.604 122.820 -0.146 0.000 1.972 1439 A HA -0.064 4.256 4.320 -0.000 0.000 0.219 1439 A C 2.143 179.718 177.584 -0.015 0.000 1.169 1439 A CA 1.589 53.623 52.037 -0.004 0.000 0.635 1439 A CB -0.245 18.816 19.000 0.102 0.000 0.810 1439 A HN 0.597 nan 8.150 nan 0.000 0.446 1440 A N -0.568 122.236 122.820 -0.027 0.000 1.873 1440 A HA -0.089 4.231 4.320 -0.000 0.000 0.215 1440 A C 2.219 179.803 177.584 0.000 0.000 1.186 1440 A CA 1.819 53.858 52.037 0.003 0.000 0.616 1440 A CB -0.446 18.565 19.000 0.019 0.000 0.823 1440 A HN 0.449 nan 8.150 nan 0.000 0.442 1441 M N -0.946 118.629 119.600 -0.042 0.000 2.156 1441 M HA -0.084 4.395 4.480 -0.000 0.000 0.264 1441 M C 2.001 178.376 176.300 0.125 0.000 1.067 1441 M CA 1.496 56.806 55.300 0.016 0.000 1.131 1441 M CB -1.566 31.021 32.600 -0.021 0.000 1.368 1441 M HN 0.616 nan 8.290 nan 0.000 0.416 1442 H N 0.189 119.287 119.070 0.047 0.000 2.319 1442 H HA -0.115 4.441 4.556 -0.000 0.000 0.297 1442 H C 2.209 177.553 175.328 0.026 0.000 1.097 1442 H CA 1.132 57.217 56.048 0.063 0.000 1.285 1442 H CB -0.001 29.831 29.762 0.115 0.000 1.368 1442 H HN 0.452 nan 8.280 nan 0.000 0.495 1443 A N 1.153 124.056 122.820 0.138 0.000 1.902 1443 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 1443 A C 2.444 180.032 177.584 0.006 0.000 1.181 1443 A CA 1.184 53.238 52.037 0.027 0.000 0.623 1443 A CB -0.760 18.228 19.000 -0.020 0.000 0.818 1443 A HN 0.272 nan 8.150 nan 0.000 0.443 1444 L N -0.734 120.506 121.223 0.028 0.000 2.046 1444 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 1444 L C 2.816 179.710 176.870 0.040 0.000 1.077 1444 L CA 1.786 56.641 54.840 0.025 0.000 0.747 1444 L CB -0.848 41.227 42.059 0.025 0.000 0.896 1444 L HN 0.379 nan 8.230 nan 0.000 0.432 1445 T N -1.241 113.348 114.554 0.059 0.000 2.737 1445 T HA -0.177 4.173 4.350 -0.000 0.000 0.265 1445 T C 1.480 176.224 174.700 0.074 0.000 1.038 1445 T CA 1.410 63.550 62.100 0.067 0.000 1.144 1445 T CB -0.243 68.666 68.868 0.069 0.000 0.866 1445 T HN 0.260 nan 8.240 nan 0.000 0.434 1446 D N 1.231 121.667 120.400 0.059 0.000 2.149 1446 D HA -0.023 4.617 4.640 -0.000 0.000 0.198 1446 D C 2.327 178.649 176.300 0.037 0.000 0.990 1446 D CA 1.199 55.224 54.000 0.041 0.000 0.839 1446 D CB -0.473 40.335 40.800 0.014 0.000 0.948 1446 D HN 0.383 nan 8.370 nan 0.000 0.460 1447 A N 0.504 123.336 122.820 0.020 0.000 1.908 1447 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 1447 A C 2.412 180.039 177.584 0.072 0.000 1.181 1447 A CA 0.997 53.054 52.037 0.032 0.000 0.627 1447 A CB -0.813 18.195 19.000 0.014 0.000 0.818 1447 A HN 0.235 nan 8.150 nan 0.000 0.445 1448 L N -0.700 120.568 121.223 0.075 0.000 2.017 1448 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 1448 L C 2.639 179.585 176.870 0.128 0.000 1.073 1448 L CA 1.218 56.119 54.840 0.101 0.000 0.745 1448 L CB -0.497 41.609 42.059 0.078 0.000 0.894 1448 L HN 0.402 nan 8.230 nan 0.000 0.432 1449 L N -1.353 119.932 121.223 0.103 0.000 2.017 1449 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 1449 L C 2.822 179.757 176.870 0.109 0.000 1.073 1449 L CA 1.335 56.234 54.840 0.098 0.000 0.745 1449 L CB -0.630 41.470 42.059 0.069 0.000 0.894 1449 L HN 0.228 nan 8.230 nan 0.000 0.432 1450 S N -0.193 115.558 115.700 0.086 0.000 2.374 1450 S HA -0.228 4.242 4.470 -0.000 0.000 0.227 1450 S C 2.061 176.708 174.600 0.079 0.000 1.037 1450 S CA 1.314 59.559 58.200 0.076 0.000 1.024 1450 S CB -0.170 63.075 63.200 0.074 0.000 0.861 1450 S HN 0.462 nan 8.310 nan 0.000 0.456 1451 A N -1.109 121.774 122.820 0.105 0.000 2.131 1451 A HA -0.004 4.316 4.320 -0.000 0.000 0.220 1451 A C 1.321 178.878 177.584 -0.045 0.000 1.158 1451 A CA 1.199 53.271 52.037 0.058 0.000 0.665 1451 A CB -0.506 18.569 19.000 0.125 0.000 0.795 1451 A HN 0.719 nan 8.150 nan 0.000 0.460 1452 Y N -1.303 119.009 120.300 0.021 0.000 2.641 1452 Y HA 0.381 4.931 4.550 -0.000 0.000 0.248 1452 Y C 1.474 177.380 175.900 0.010 0.000 1.170 1452 Y CA -0.163 57.946 58.100 0.015 0.000 1.201 1452 Y CB 0.337 38.806 38.460 0.016 0.000 1.232 1452 Y HN 0.366 nan 8.280 nan 0.000 0.537 1453 G N 1.239 110.092 108.800 0.089 0.000 2.323 1453 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.292 1453 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.292 1453 G C 0.737 175.672 174.900 0.059 0.000 1.040 1453 G CA 0.761 45.895 45.100 0.055 0.000 0.942 1453 G HN 0.511 nan 8.290 nan 0.000 0.506 1454 L N -0.726 120.538 121.223 0.069 0.000 2.509 1454 L HA 0.436 4.776 4.340 -0.000 0.000 0.222 1454 L C 1.891 178.755 176.870 -0.009 0.000 1.123 1454 L CA 0.926 55.787 54.840 0.035 0.000 0.856 1454 L CB -0.159 41.923 42.059 0.037 0.000 0.985 1454 L HN 1.033 nan 8.230 nan 0.000 0.456 1455 G N 0.521 109.320 108.800 -0.002 0.000 2.358 1455 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.198 1455 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.198 1455 G C -1.690 173.198 174.900 -0.021 0.000 1.220 1455 G CA -0.133 44.952 45.100 -0.025 0.000 1.187 1455 G HN 0.302 nan 8.290 nan 0.000 0.544 1456 D N -1.569 118.804 120.400 -0.046 0.000 2.664 1456 D HA 0.571 5.211 4.640 -0.000 0.000 0.292 1456 D C 1.638 177.904 176.300 -0.056 0.000 1.214 1456 D CA -0.105 53.877 54.000 -0.029 0.000 0.932 1456 D CB 0.247 41.035 40.800 -0.020 0.000 1.420 1456 D HN 1.278 nan 8.370 nan 0.000 0.471 1457 I N -2.526 118.033 120.570 -0.017 0.000 2.493 1457 I HA 0.138 4.308 4.170 -0.000 0.000 0.254 1457 I C 1.748 177.813 176.117 -0.086 0.000 1.160 1457 I CA 1.290 62.608 61.300 0.029 0.000 1.445 1457 I CB -0.630 37.336 38.000 -0.057 0.000 1.086 1457 I HN 0.421 nan 8.210 nan 0.000 0.433 1458 G N 1.844 110.586 108.800 -0.097 0.000 2.408 1458 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 1458 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 1458 G C 1.550 176.386 174.900 -0.106 0.000 1.150 1458 G CA 0.854 45.900 45.100 -0.090 0.000 0.776 1458 G HN 0.365 nan 8.290 nan 0.000 0.542 1459 L N 0.420 121.569 121.223 -0.123 0.000 1.973 1459 L HA 0.138 4.478 4.340 -0.000 0.000 0.208 1459 L C 2.558 179.279 176.870 -0.249 0.000 1.073 1459 L CA 1.559 56.314 54.840 -0.143 0.000 0.746 1459 L CB -0.473 41.512 42.059 -0.124 0.000 0.891 1459 L HN 0.146 nan 8.230 nan 0.000 0.433 1460 L N -1.752 119.208 121.223 -0.439 0.000 2.418 1460 L HA 0.009 4.349 4.340 -0.000 0.000 0.218 1460 L C 0.254 176.371 176.870 -1.255 0.000 1.125 1460 L CA 0.387 54.722 54.840 -0.842 0.000 0.835 1460 L CB -0.117 41.267 42.059 -1.125 0.000 0.953 1460 L HN 0.217 nan 8.230 nan 0.000 0.454 1461 F N -0.106 119.560 119.950 -0.473 0.000 2.576 1461 F HA 0.341 4.868 4.527 -0.000 0.000 0.365 1461 F C -2.144 173.458 175.800 -0.329 0.000 1.506 1461 F CA -2.105 55.463 58.000 -0.720 0.000 1.113 1461 F CB -0.152 37.985 39.000 -1.438 0.000 1.293 1461 F HN -0.118 nan 8.300 nan 0.000 0.540 1462 P HA 0.080 nan 4.420 nan 0.000 0.274 1462 P C 0.389 177.755 177.300 0.110 0.000 1.246 1462 P CA -0.043 63.074 63.100 0.028 0.000 0.795 1462 P CB 1.302 33.015 31.700 0.021 0.000 1.006 1463 D N -0.188 120.265 120.400 0.088 0.000 2.264 1463 D HA -0.113 4.527 4.640 -0.000 0.000 0.208 1463 D C 1.229 177.577 176.300 0.081 0.000 0.966 1463 D CA 1.347 55.408 54.000 0.102 0.000 0.864 1463 D CB -1.073 39.767 40.800 0.065 0.000 0.933 1463 D HN 0.394 nan 8.370 nan 0.000 0.499 1464 T N -0.253 114.338 114.554 0.062 0.000 2.759 1464 T HA -0.188 4.162 4.350 -0.000 0.000 0.269 1464 T C 1.020 175.743 174.700 0.039 0.000 1.042 1464 T CA 0.805 62.929 62.100 0.039 0.000 1.140 1464 T CB -0.379 68.506 68.868 0.028 0.000 0.864 1464 T HN -0.009 nan 8.240 nan 0.000 0.455 1465 D N 3.317 123.761 120.400 0.074 0.000 2.348 1465 D HA 0.108 4.748 4.640 -0.000 0.000 0.259 1465 D C -1.308 174.984 176.300 -0.013 0.000 1.296 1465 D CA -2.286 51.742 54.000 0.048 0.000 0.931 1465 D CB 1.272 42.186 40.800 0.190 0.000 1.067 1465 D HN 0.088 nan 8.370 nan 0.000 0.503 1466 P HA -0.208 nan 4.420 nan 0.000 0.217 1466 P C 0.969 178.158 177.300 -0.186 0.000 1.148 1466 P CA 1.216 64.261 63.100 -0.091 0.000 0.834 1466 P CB 0.156 31.797 31.700 -0.099 0.000 0.783 1467 R N -1.725 118.508 120.500 -0.446 0.000 2.189 1467 R HA -0.065 4.275 4.340 -0.000 0.000 0.223 1467 R C 2.146 178.171 176.300 -0.458 0.000 1.092 1467 R CA 1.401 57.074 56.100 -0.711 0.000 0.989 1467 R CB -0.765 28.741 30.300 -1.324 0.000 0.876 1467 R HN 0.383 nan 8.270 nan 0.000 0.457 1468 W N 0.776 122.179 121.300 0.171 0.000 2.792 1468 W HA 0.228 4.888 4.660 -0.000 0.000 0.262 1468 W C 0.739 177.406 176.519 0.245 0.000 1.212 1468 W CA -1.179 56.336 57.345 0.284 0.000 1.433 1468 W CB 0.294 29.890 29.460 0.227 0.000 1.004 1468 W HN -0.140 nan 8.180 nan 0.000 0.608 1469 R N 1.387 122.082 120.500 0.325 0.000 2.504 1469 R HA 0.217 4.557 4.340 -0.000 0.000 0.291 1469 R C 1.201 177.613 176.300 0.186 0.000 0.974 1469 R CA 1.698 57.928 56.100 0.217 0.000 1.077 1469 R CB 0.076 30.447 30.300 0.118 0.000 0.926 1469 R HN 0.318 nan 8.270 nan 0.000 0.407 1470 G N 2.489 111.399 108.800 0.182 0.000 2.225 1470 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.254 1470 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.254 1470 G C -0.173 174.790 174.900 0.105 0.000 0.988 1470 G CA 0.247 45.419 45.100 0.120 0.000 0.625 1470 G HN 0.612 nan 8.290 nan 0.000 0.527 1471 E N 1.052 121.357 120.200 0.175 0.000 2.319 1471 E HA 0.410 4.760 4.350 -0.000 0.000 0.268 1471 E C 0.991 177.492 176.600 -0.165 0.000 1.050 1471 E CA -0.563 55.856 56.400 0.033 0.000 0.878 1471 E CB 0.624 30.384 29.700 0.100 0.000 1.066 1471 E HN 0.678 nan 8.360 nan 0.000 0.406 1472 R N 0.527 120.862 120.500 -0.276 0.000 2.641 1472 R HA 0.182 4.522 4.340 -0.000 0.000 0.269 1472 R C 1.169 177.054 176.300 -0.691 0.000 1.074 1472 R CA -0.354 55.515 56.100 -0.385 0.000 1.133 1472 R CB 0.078 30.169 30.300 -0.348 0.000 1.029 1472 R HN 0.304 nan 8.270 nan 0.000 0.488 1473 S N 0.833 116.206 115.700 -0.545 0.000 2.402 1473 S HA -0.245 4.225 4.470 -0.000 0.000 0.233 1473 S C 1.624 175.883 174.600 -0.568 0.000 1.030 1473 S CA 1.823 59.684 58.200 -0.565 0.000 1.003 1473 S CB -0.292 62.846 63.200 -0.103 0.000 0.813 1473 S HN 0.813 nan 8.310 nan 0.000 0.477 1474 E N 0.994 120.952 120.200 -0.403 0.000 2.204 1474 E HA -0.135 4.214 4.350 -0.000 0.000 0.195 1474 E C 1.760 178.176 176.600 -0.307 0.000 0.990 1474 E CA 0.997 57.232 56.400 -0.275 0.000 0.821 1474 E CB -0.082 29.503 29.700 -0.191 0.000 0.750 1474 E HN 0.321 nan 8.360 nan 0.000 0.477 1475 V N 0.698 120.337 119.914 -0.457 0.000 2.287 1475 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 1475 V C 1.994 177.880 176.094 -0.347 0.000 1.053 1475 V CA 1.861 63.969 62.300 -0.320 0.000 1.027 1475 V CB -0.660 31.009 31.823 -0.256 0.000 0.646 1475 V HN 0.324 nan 8.190 nan 0.000 0.447 1476 F N -0.482 119.153 119.950 -0.526 0.000 2.186 1476 F HA -0.065 4.461 4.527 -0.000 0.000 0.299 1476 F C 2.061 177.482 175.800 -0.631 0.000 1.090 1476 F CA 0.861 58.148 58.000 -1.188 0.000 1.307 1476 F CB -1.347 36.664 39.000 -1.650 0.000 1.019 1476 F HN 0.099 nan 8.300 nan 0.000 0.489 1477 L N 0.681 121.774 121.223 -0.216 0.000 2.017 1477 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 1477 L C 2.607 179.448 176.870 -0.049 0.000 1.073 1477 L CA 1.655 56.441 54.840 -0.090 0.000 0.745 1477 L CB -0.404 41.615 42.059 -0.067 0.000 0.894 1477 L HN -0.081 nan 8.230 nan 0.000 0.432 1478 R N -0.305 120.161 120.500 -0.057 0.000 2.096 1478 R HA -0.186 4.154 4.340 -0.000 0.000 0.235 1478 R C 2.139 178.465 176.300 0.044 0.000 1.127 1478 R CA 1.418 57.516 56.100 -0.002 0.000 0.968 1478 R CB -0.889 29.414 30.300 0.005 0.000 0.861 1478 R HN 0.444 nan 8.270 nan 0.000 0.440 1479 E N 1.399 121.640 120.200 0.068 0.000 2.110 1479 E HA -0.088 4.262 4.350 -0.000 0.000 0.193 1479 E C 1.854 178.546 176.600 0.154 0.000 0.988 1479 E CA 1.541 58.041 56.400 0.167 0.000 0.804 1479 E CB -0.195 29.663 29.700 0.264 0.000 0.745 1479 E HN 0.297 nan 8.360 nan 0.000 0.458 1480 A N 0.194 123.100 122.820 0.143 0.000 1.930 1480 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 1480 A C 2.297 179.910 177.584 0.049 0.000 1.175 1480 A CA 1.677 53.787 52.037 0.123 0.000 0.627 1480 A CB -0.558 18.516 19.000 0.124 0.000 0.815 1480 A HN 0.354 nan 8.150 nan 0.000 0.443 1481 M N -1.189 118.433 119.600 0.036 0.000 2.082 1481 M HA -0.221 4.259 4.480 -0.000 0.000 0.258 1481 M C 2.418 178.716 176.300 -0.004 0.000 1.069 1481 M CA 2.176 57.484 55.300 0.014 0.000 1.102 1481 M CB -0.321 32.288 32.600 0.015 0.000 1.336 1481 M HN 0.498 nan 8.290 nan 0.000 0.404 1482 R N 0.741 121.254 120.500 0.022 0.000 2.080 1482 R HA -0.168 4.172 4.340 -0.000 0.000 0.236 1482 R C 2.028 178.322 176.300 -0.011 0.000 1.137 1482 R CA 1.662 57.774 56.100 0.021 0.000 0.943 1482 R CB -0.464 29.873 30.300 0.061 0.000 0.846 1482 R HN 0.367 nan 8.270 nan 0.000 0.431 1483 L N 0.718 121.937 121.223 -0.006 0.000 2.042 1483 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 1483 L C 2.541 179.315 176.870 -0.161 0.000 1.076 1483 L CA 1.445 56.254 54.840 -0.052 0.000 0.749 1483 L CB -0.511 41.533 42.059 -0.026 0.000 0.893 1483 L HN 0.259 nan 8.230 nan 0.000 0.432 1484 V N -3.754 116.035 119.914 -0.208 0.000 2.788 1484 V HA -0.092 4.028 4.120 -0.000 0.000 0.251 1484 V C 1.975 177.865 176.094 -0.340 0.000 1.068 1484 V CA 1.051 63.066 62.300 -0.475 0.000 1.090 1484 V CB -0.413 31.144 31.823 -0.442 0.000 0.710 1484 V HN 0.367 nan 8.190 nan 0.000 0.467 1485 E N 1.367 121.473 120.200 -0.157 0.000 2.150 1485 E HA -0.025 4.325 4.350 -0.000 0.000 0.193 1485 E C 2.319 178.869 176.600 -0.084 0.000 0.985 1485 E CA 1.325 57.671 56.400 -0.090 0.000 0.814 1485 E CB -0.376 29.301 29.700 -0.039 0.000 0.752 1485 E HN 0.723 nan 8.360 nan 0.000 0.466 1486 A N 0.777 123.544 122.820 -0.089 0.000 2.070 1486 A HA -0.120 4.199 4.320 -0.000 0.000 0.220 1486 A C 1.859 179.401 177.584 -0.071 0.000 1.159 1486 A CA 0.984 52.985 52.037 -0.060 0.000 0.656 1486 A CB -0.179 18.795 19.000 -0.043 0.000 0.800 1486 A HN 0.022 nan 8.150 nan 0.000 0.453 1487 R N -1.444 118.969 120.500 -0.145 0.000 2.320 1487 R HA 0.247 4.587 4.340 -0.000 0.000 0.211 1487 R C 1.216 177.505 176.300 -0.018 0.000 0.931 1487 R CA 0.690 56.724 56.100 -0.111 0.000 1.071 1487 R CB -0.012 30.108 30.300 -0.301 0.000 1.025 1487 R HN 0.644 nan 8.270 nan 0.000 0.495 1488 G N -0.476 108.308 108.800 -0.026 0.000 2.157 1488 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.248 1488 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.248 1488 G C 0.193 175.126 174.900 0.055 0.000 0.979 1488 G CA -0.042 45.074 45.100 0.027 0.000 0.650 1488 G HN 0.489 nan 8.290 nan 0.000 0.529 1489 A N -0.390 122.444 122.820 0.023 0.000 2.425 1489 A HA 0.704 5.024 4.320 -0.000 0.000 0.249 1489 A C 0.295 177.910 177.584 0.051 0.000 1.084 1489 A CA 0.459 52.552 52.037 0.094 0.000 0.781 1489 A CB 0.470 19.493 19.000 0.039 0.000 1.019 1489 A HN 0.348 nan 8.150 nan 0.000 0.490 1490 K N 1.580 122.022 120.400 0.071 0.000 2.507 1490 K HA 0.403 4.723 4.320 -0.000 0.000 0.253 1490 K C -0.774 175.860 176.600 0.056 0.000 0.969 1490 K CA -0.354 55.962 56.287 0.048 0.000 0.908 1490 K CB 1.345 33.869 32.500 0.041 0.000 1.127 1490 K HN 0.601 nan 8.250 nan 0.000 0.437 1491 L N 3.705 124.957 121.223 0.048 0.000 2.490 1491 L HA 0.088 4.428 4.340 -0.000 0.000 0.274 1491 L C 0.122 177.016 176.870 0.041 0.000 1.201 1491 L CA 0.390 55.261 54.840 0.052 0.000 0.869 1491 L CB 0.439 42.525 42.059 0.044 0.000 1.123 1491 L HN 0.702 nan 8.230 nan 0.000 0.484 1492 L N 2.830 124.078 121.223 0.042 0.000 2.467 1492 L HA 0.412 4.752 4.340 -0.000 0.000 0.213 1492 L C 0.234 177.121 176.870 0.028 0.000 1.053 1492 L CA 0.815 55.675 54.840 0.032 0.000 0.847 1492 L CB -0.066 42.013 42.059 0.032 0.000 1.075 1492 L HN 0.871 nan 8.230 nan 0.000 0.479 1493 Q N -1.189 118.630 119.800 0.031 0.000 2.479 1493 Q HA 0.641 4.981 4.340 -0.000 0.000 0.276 1493 Q C -1.981 174.038 176.000 0.031 0.000 0.989 1493 Q CA -0.321 55.498 55.803 0.027 0.000 0.864 1493 Q CB 2.031 30.783 28.738 0.023 0.000 1.444 1493 Q HN 0.110 nan 8.270 nan 0.000 0.388 1494 A N 1.727 124.562 122.820 0.026 0.000 2.359 1494 A HA 0.755 5.075 4.320 -0.000 0.000 0.303 1494 A C -1.311 176.286 177.584 0.022 0.000 1.066 1494 A CA -0.399 51.654 52.037 0.028 0.000 0.730 1494 A CB 2.036 21.051 19.000 0.025 0.000 1.211 1494 A HN 0.390 nan 8.150 nan 0.000 0.439 1495 S N 2.599 118.315 115.700 0.027 0.000 2.659 1495 S HA 0.762 5.232 4.470 -0.000 0.000 0.312 1495 S C -0.777 173.839 174.600 0.027 0.000 1.114 1495 S CA -0.519 57.694 58.200 0.021 0.000 1.063 1495 S CB 0.102 63.317 63.200 0.024 0.000 0.996 1495 S HN 1.385 nan 8.310 nan 0.000 0.478 1496 L N 2.185 123.417 121.223 0.015 0.000 2.479 1496 L HA 0.963 5.303 4.340 -0.000 0.000 0.255 1496 L C -1.693 175.191 176.870 0.024 0.000 1.026 1496 L CA -1.165 53.689 54.840 0.023 0.000 0.842 1496 L CB 1.908 43.980 42.059 0.022 0.000 1.444 1496 L HN 0.297 nan 8.230 nan 0.000 0.409 1497 V N 2.229 122.168 119.914 0.041 0.000 2.487 1497 V HA 0.500 4.620 4.120 -0.000 0.000 0.298 1497 V C -0.190 175.960 176.094 0.094 0.000 1.028 1497 V CA -0.364 61.972 62.300 0.059 0.000 0.860 1497 V CB 1.697 33.552 31.823 0.054 0.000 0.991 1497 V HN 0.583 nan 8.190 nan 0.000 0.427 1498 L N 3.846 125.168 121.223 0.165 0.000 2.296 1498 L HA 0.626 4.966 4.340 -0.000 0.000 0.286 1498 L C -0.001 176.957 176.870 0.148 0.000 1.023 1498 L CA -0.200 54.738 54.840 0.163 0.000 0.812 1498 L CB 1.792 43.980 42.059 0.216 0.000 1.223 1498 L HN 0.572 nan 8.230 nan 0.000 0.421 1499 T N 5.607 120.217 114.554 0.093 0.000 2.786 1499 T HA 0.745 5.095 4.350 -0.000 0.000 0.283 1499 T C -0.497 174.238 174.700 0.058 0.000 0.992 1499 T CA -0.452 61.694 62.100 0.076 0.000 0.954 1499 T CB 1.006 69.910 68.868 0.059 0.000 0.934 1499 T HN 0.540 nan 8.240 nan 0.000 0.440 1500 L N 0.468 121.719 121.223 0.048 0.000 2.700 1500 L HA 0.569 4.909 4.340 -0.000 0.000 0.255 1500 L C -0.788 176.093 176.870 0.018 0.000 0.933 1500 L CA -1.060 53.799 54.840 0.030 0.000 0.920 1500 L CB 1.570 43.635 42.059 0.010 0.000 1.472 1500 L HN 0.175 nan 8.230 nan 0.000 0.426 1501 D N 1.179 121.589 120.400 0.018 0.000 2.137 1501 D HA -0.002 4.638 4.640 -0.000 0.000 0.202 1501 D C 0.428 176.727 176.300 -0.002 0.000 0.970 1501 D CA 1.420 55.428 54.000 0.013 0.000 0.837 1501 D CB 0.168 40.977 40.800 0.016 0.000 0.981 1501 D HN 0.650 nan 8.370 nan 0.000 0.475 1502 R N 0.019 120.511 120.500 -0.013 0.000 2.707 1502 R HA 0.503 4.843 4.340 -0.000 0.000 0.272 1502 R C -3.136 173.136 176.300 -0.046 0.000 1.011 1502 R CA -1.468 54.616 56.100 -0.027 0.000 0.893 1502 R CB 1.660 31.949 30.300 -0.020 0.000 1.233 1502 R HN -0.201 nan 8.270 nan 0.000 0.464 1503 P HA 0.198 nan 4.420 nan 0.000 0.277 1503 P C -1.007 176.261 177.300 -0.054 0.000 1.271 1503 P CA -0.608 62.465 63.100 -0.045 0.000 0.795 1503 P CB 0.787 32.461 31.700 -0.042 0.000 1.101 1504 K N 0.702 121.084 120.400 -0.030 0.000 2.379 1504 K HA 0.172 4.492 4.320 -0.000 0.000 0.284 1504 K C 1.079 177.643 176.600 -0.060 0.000 1.044 1504 K CA -0.156 56.105 56.287 -0.044 0.000 0.974 1504 K CB 0.334 32.824 32.500 -0.017 0.000 0.962 1504 K HN 0.390 nan 8.250 nan 0.000 0.474 1505 L N 2.230 123.318 121.223 -0.225 0.000 2.477 1505 L HA -0.004 4.336 4.340 -0.000 0.000 0.220 1505 L C 2.229 178.974 176.870 -0.209 0.000 1.106 1505 L CA 0.454 55.048 54.840 -0.409 0.000 0.851 1505 L CB -0.309 41.009 42.059 -1.235 0.000 0.994 1505 L HN 0.979 nan 8.230 nan 0.000 0.462 1506 G N 2.096 110.884 108.800 -0.021 0.000 2.624 1506 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.221 1506 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.221 1506 G C -0.676 174.247 174.900 0.038 0.000 1.169 1506 G CA 0.977 46.160 45.100 0.139 0.000 0.771 1506 G HN 0.321 nan 8.290 nan 0.000 0.598 1507 P HA 0.004 nan 4.420 nan 0.000 0.228 1507 P C 0.535 177.628 177.300 -0.344 0.000 1.151 1507 P CA 1.051 63.999 63.100 -0.253 0.000 0.770 1507 P CB -0.064 31.389 31.700 -0.413 0.000 0.786 1508 H N -2.711 116.357 119.070 -0.003 0.000 2.755 1508 H HA 0.255 4.811 4.556 -0.000 0.000 0.273 1508 H C 1.988 177.356 175.328 0.067 0.000 1.055 1508 H CA -0.312 55.737 56.048 0.000 0.000 1.191 1508 H CB 0.152 29.878 29.762 -0.058 0.000 1.536 1508 H HN -0.075 nan 8.280 nan 0.000 0.529 1509 R N 1.854 122.488 120.500 0.223 0.000 2.080 1509 R HA -0.197 4.143 4.340 -0.000 0.000 0.236 1509 R C 2.141 178.548 176.300 0.178 0.000 1.137 1509 R CA 1.973 58.261 56.100 0.312 0.000 0.943 1509 R CB 0.019 30.501 30.300 0.303 0.000 0.846 1509 R HN 0.252 nan 8.270 nan 0.000 0.431 1510 K N -0.106 120.360 120.400 0.111 0.000 2.032 1510 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 1510 K C 1.938 178.585 176.600 0.078 0.000 1.048 1510 K CA 1.697 58.028 56.287 0.073 0.000 0.927 1510 K CB -0.255 32.273 32.500 0.047 0.000 0.712 1510 K HN 0.270 nan 8.250 nan 0.000 0.441 1511 A N 1.410 124.285 122.820 0.092 0.000 1.902 1511 A HA -0.102 4.217 4.320 -0.000 0.000 0.217 1511 A C 2.184 179.819 177.584 0.084 0.000 1.181 1511 A CA 1.384 53.471 52.037 0.084 0.000 0.623 1511 A CB -0.582 18.478 19.000 0.100 0.000 0.818 1511 A HN 0.352 nan 8.150 nan 0.000 0.443 1512 L N -0.603 120.691 121.223 0.118 0.000 2.056 1512 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 1512 L C 2.502 179.429 176.870 0.094 0.000 1.078 1512 L CA 1.016 55.924 54.840 0.112 0.000 0.749 1512 L CB -0.542 41.626 42.059 0.181 0.000 0.901 1512 L HN 0.245 nan 8.230 nan 0.000 0.433 1513 V N -0.444 119.527 119.914 0.095 0.000 2.358 1513 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 1513 V C 2.104 178.223 176.094 0.041 0.000 1.047 1513 V CA 1.772 64.108 62.300 0.060 0.000 1.035 1513 V CB -0.533 31.317 31.823 0.045 0.000 0.658 1513 V HN 0.394 nan 8.190 nan 0.000 0.452 1514 D N -0.065 120.359 120.400 0.041 0.000 2.116 1514 D HA -0.178 4.461 4.640 -0.000 0.000 0.193 1514 D C 2.430 178.745 176.300 0.025 0.000 0.998 1514 D CA 1.886 55.904 54.000 0.030 0.000 0.836 1514 D CB -0.390 40.429 40.800 0.031 0.000 0.951 1514 D HN 0.389 nan 8.370 nan 0.000 0.449 1515 S N -0.454 115.264 115.700 0.029 0.000 2.359 1515 S HA -0.094 4.376 4.470 -0.000 0.000 0.224 1515 S C 2.100 176.709 174.600 0.014 0.000 1.035 1515 S CA 0.746 58.957 58.200 0.019 0.000 1.018 1515 S CB -0.316 62.896 63.200 0.020 0.000 0.876 1515 S HN 0.193 nan 8.310 nan 0.000 0.448 1516 L N 0.926 122.163 121.223 0.023 0.000 2.083 1516 L HA -0.072 4.268 4.340 -0.000 0.000 0.209 1516 L C 2.865 179.744 176.870 0.014 0.000 1.083 1516 L CA 1.509 56.360 54.840 0.018 0.000 0.752 1516 L CB -0.766 41.309 42.059 0.027 0.000 0.899 1516 L HN 0.420 nan 8.230 nan 0.000 0.433 1517 S N -0.021 115.688 115.700 0.016 0.000 2.368 1517 S HA -0.244 4.225 4.470 -0.000 0.000 0.225 1517 S C 2.192 176.798 174.600 0.010 0.000 1.030 1517 S CA 1.406 59.614 58.200 0.013 0.000 0.999 1517 S CB -0.134 63.075 63.200 0.014 0.000 0.844 1517 S HN 0.325 nan 8.310 nan 0.000 0.459 1518 R N -0.395 120.111 120.500 0.009 0.000 2.075 1518 R HA -0.007 4.333 4.340 -0.000 0.000 0.232 1518 R C 2.078 178.379 176.300 0.001 0.000 1.126 1518 R CA 1.489 57.593 56.100 0.005 0.000 0.963 1518 R CB -0.356 29.946 30.300 0.004 0.000 0.858 1518 R HN 0.375 nan 8.270 nan 0.000 0.435 1519 L N 0.152 121.374 121.223 -0.002 0.000 2.093 1519 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 1519 L C 2.018 178.886 176.870 -0.003 0.000 1.085 1519 L CA 1.677 56.512 54.840 -0.008 0.000 0.755 1519 L CB -0.219 41.830 42.059 -0.017 0.000 0.904 1519 L HN 0.257 nan 8.230 nan 0.000 0.435 1520 M N -1.497 118.105 119.600 0.003 0.000 2.371 1520 M HA 0.182 4.662 4.480 -0.000 0.000 0.246 1520 M C -0.104 176.202 176.300 0.010 0.000 1.103 1520 M CA -0.040 55.265 55.300 0.008 0.000 1.010 1520 M CB 0.388 32.996 32.600 0.013 0.000 1.457 1520 M HN 0.025 nan 8.290 nan 0.000 0.486 1521 R N 1.393 121.898 120.500 0.009 0.000 3.267 1521 R HA -0.128 4.212 4.340 -0.000 0.000 0.254 1521 R C -1.221 175.086 176.300 0.012 0.000 0.993 1521 R CA 0.403 56.508 56.100 0.010 0.000 0.670 1521 R CB -2.445 27.861 30.300 0.009 0.000 1.125 1521 R HN 0.402 nan 8.270 nan 0.000 0.434 1522 L N 0.674 121.904 121.223 0.012 0.000 2.342 1522 L HA 0.591 4.931 4.340 -0.000 0.000 0.271 1522 L C -1.823 175.054 176.870 0.011 0.000 1.008 1522 L CA -2.497 52.351 54.840 0.013 0.000 0.818 1522 L CB 1.734 43.802 42.059 0.015 0.000 1.296 1522 L HN -0.140 nan 8.230 nan 0.000 0.427 1523 P HA 0.032 nan 4.420 nan 0.000 0.269 1523 P C -0.207 177.098 177.300 0.008 0.000 1.209 1523 P CA -0.227 62.878 63.100 0.009 0.000 0.776 1523 P CB 0.586 32.291 31.700 0.008 0.000 0.876 1524 Q N 1.337 121.141 119.800 0.007 0.000 2.297 1524 Q HA -0.165 4.175 4.340 -0.000 0.000 0.208 1524 Q C 1.234 177.235 176.000 0.002 0.000 0.981 1524 Q CA 1.531 57.338 55.803 0.006 0.000 0.876 1524 Q CB -0.265 28.477 28.738 0.007 0.000 0.921 1524 Q HN 0.662 nan 8.270 nan 0.000 0.446 1525 D N -0.428 119.973 120.400 0.002 0.000 2.363 1525 D HA -0.107 4.533 4.640 -0.000 0.000 0.220 1525 D C 1.144 177.444 176.300 0.000 0.000 0.994 1525 D CA 0.313 54.312 54.000 -0.001 0.000 0.890 1525 D CB 0.091 40.891 40.800 0.000 0.000 0.906 1525 D HN 0.029 nan 8.370 nan 0.000 0.530 1526 R N 0.347 120.849 120.500 0.004 0.000 2.509 1526 R HA 0.248 4.588 4.340 -0.000 0.000 0.300 1526 R C -0.112 176.193 176.300 0.008 0.000 0.985 1526 R CA -0.346 55.758 56.100 0.007 0.000 1.092 1526 R CB 0.864 31.170 30.300 0.011 0.000 1.237 1526 R HN 0.188 nan 8.270 nan 0.000 0.546 1527 I N 0.849 121.422 120.570 0.004 0.000 2.359 1527 I HA 0.294 4.464 4.170 -0.000 0.000 0.284 1527 I C 0.448 176.559 176.117 -0.011 0.000 1.018 1527 I CA -0.732 60.569 61.300 0.003 0.000 1.173 1527 I CB 1.205 39.210 38.000 0.007 0.000 1.326 1527 I HN -0.057 nan 8.210 nan 0.000 0.462 1528 G N 7.017 115.810 108.800 -0.012 0.000 2.468 1528 G HA2 0.531 4.491 3.960 -0.000 0.000 0.320 1528 G HA3 0.531 4.491 3.960 -0.000 0.000 0.320 1528 G C -1.183 173.687 174.900 -0.050 0.000 1.137 1528 G CA -0.288 44.793 45.100 -0.032 0.000 0.984 1528 G HN 0.394 nan 8.290 nan 0.000 0.462 1529 L N 3.527 124.689 121.223 -0.100 0.000 2.343 1529 L HA 0.777 5.117 4.340 -0.000 0.000 0.278 1529 L C 0.225 176.879 176.870 -0.361 0.000 0.996 1529 L CA -0.400 54.349 54.840 -0.151 0.000 0.831 1529 L CB 1.914 43.919 42.059 -0.091 0.000 1.232 1529 L HN 0.527 nan 8.230 nan 0.000 0.413 1530 T N 0.941 115.311 114.554 -0.307 0.000 2.907 1530 T HA 0.753 5.103 4.350 -0.000 0.000 0.292 1530 T C -0.645 173.882 174.700 -0.289 0.000 1.043 1530 T CA -0.528 61.323 62.100 -0.414 0.000 1.003 1530 T CB 1.287 70.047 68.868 -0.180 0.000 1.084 1530 T HN 0.184 nan 8.240 nan 0.000 0.483 1531 F N 0.792 120.754 119.950 0.019 0.000 2.508 1531 F HA 0.779 5.306 4.527 -0.000 0.000 0.325 1531 F C 0.326 176.137 175.800 0.019 0.000 1.090 1531 F CA -1.301 56.711 58.000 0.020 0.000 0.945 1531 F CB 1.846 40.859 39.000 0.023 0.000 1.156 1531 F HN 0.353 nan 8.300 nan 0.000 0.463 1532 K N 0.712 121.238 120.400 0.210 0.000 2.469 1532 K HA 0.470 4.790 4.320 -0.000 0.000 0.254 1532 K C -0.288 176.369 176.600 0.096 0.000 0.939 1532 K CA -0.688 55.672 56.287 0.121 0.000 0.812 1532 K CB 2.128 34.676 32.500 0.081 0.000 1.301 1532 K HN 0.775 nan 8.250 nan 0.000 0.433 1533 T N -2.309 112.287 114.554 0.069 0.000 2.754 1533 T HA 0.107 4.457 4.350 -0.000 0.000 0.286 1533 T C 1.147 175.872 174.700 0.042 0.000 0.997 1533 T CA -0.155 61.974 62.100 0.048 0.000 0.982 1533 T CB 0.663 69.553 68.868 0.036 0.000 1.027 1533 T HN 0.492 nan 8.240 nan 0.000 0.529 1534 S N -0.799 114.921 115.700 0.034 0.000 2.575 1534 S HA 0.093 4.563 4.470 -0.000 0.000 0.215 1534 S C 0.451 175.064 174.600 0.020 0.000 0.966 1534 S CA -0.177 58.039 58.200 0.027 0.000 0.911 1534 S CB -0.695 62.520 63.200 0.025 0.000 0.780 1534 S HN 0.791 nan 8.310 nan 0.000 0.514 1535 E N 0.662 120.874 120.200 0.022 0.000 2.328 1535 E HA -0.257 4.093 4.350 -0.000 0.000 0.233 1535 E C 1.006 177.614 176.600 0.014 0.000 1.219 1535 E CA 0.835 57.245 56.400 0.017 0.000 0.717 1535 E CB -2.203 27.506 29.700 0.016 0.000 1.210 1535 E HN 1.105 nan 8.360 nan 0.000 0.381 1536 G N -1.131 107.678 108.800 0.015 0.000 2.217 1536 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.246 1536 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.246 1536 G C 0.743 175.649 174.900 0.011 0.000 0.990 1536 G CA 0.318 45.426 45.100 0.013 0.000 0.627 1536 G HN 0.267 nan 8.290 nan 0.000 0.522 1537 L N 0.893 122.120 121.223 0.007 0.000 2.056 1537 L HA 0.594 4.934 4.340 -0.000 0.000 0.207 1537 L C 2.159 179.024 176.870 -0.008 0.000 1.078 1537 L CA 2.793 57.632 54.840 -0.002 0.000 0.749 1537 L CB -0.467 41.589 42.059 -0.005 0.000 0.901 1537 L HN 1.092 nan 8.230 nan 0.000 0.433 1538 A N -1.061 121.761 122.820 0.003 0.000 3.355 1538 A HA 0.460 4.780 4.320 -0.000 0.000 0.290 1538 A C -1.809 175.816 177.584 0.069 0.000 0.973 1538 A CA -0.572 51.470 52.037 0.008 0.000 0.933 1538 A CB -0.070 18.906 19.000 -0.039 0.000 1.138 1538 A HN 0.153 nan 8.150 nan 0.000 0.490 1539 P HA -0.035 nan 4.420 nan 0.000 0.226 1539 P C 0.765 178.111 177.300 0.077 0.000 1.153 1539 P CA 1.070 64.205 63.100 0.059 0.000 0.777 1539 P CB 0.384 32.108 31.700 0.040 0.000 0.794 1540 S N -1.173 114.611 115.700 0.139 0.000 2.574 1540 S HA 0.166 4.636 4.470 -0.000 0.000 0.242 1540 S C 0.228 174.850 174.600 0.036 0.000 0.982 1540 S CA -0.357 57.891 58.200 0.081 0.000 0.977 1540 S CB -0.290 62.944 63.200 0.057 0.000 0.814 1540 S HN 0.291 nan 8.310 nan 0.000 0.464 1541 H N -0.522 118.552 119.070 0.006 0.000 2.928 1541 H HA 0.476 5.032 4.556 -0.000 0.000 0.371 1541 H C -1.159 174.177 175.328 0.013 0.000 1.186 1541 H CA -0.590 55.465 56.048 0.012 0.000 1.134 1541 H CB 2.034 31.799 29.762 0.006 0.000 1.824 1541 H HN 0.054 nan 8.280 nan 0.000 0.554 1542 V N 1.969 121.971 119.914 0.147 0.000 2.483 1542 V HA 0.315 4.435 4.120 -0.000 0.000 0.295 1542 V C -0.983 175.177 176.094 0.110 0.000 1.035 1542 V CA -0.243 62.117 62.300 0.100 0.000 0.896 1542 V CB 1.711 33.571 31.823 0.061 0.000 0.986 1542 V HN 0.747 nan 8.190 nan 0.000 0.447 1543 Q N 4.167 124.012 119.800 0.076 0.000 2.394 1543 Q HA 0.859 5.199 4.340 -0.000 0.000 0.273 1543 Q C -1.099 174.931 176.000 0.049 0.000 1.089 1543 Q CA -0.701 55.134 55.803 0.053 0.000 0.812 1543 Q CB 2.436 31.194 28.738 0.034 0.000 1.353 1543 Q HN 1.000 nan 8.270 nan 0.000 0.438 1544 A N 2.081 124.920 122.820 0.032 0.000 2.455 1544 A HA 0.790 5.110 4.320 -0.000 0.000 0.300 1544 A C -1.263 176.310 177.584 -0.018 0.000 1.040 1544 A CA -0.680 51.371 52.037 0.024 0.000 0.697 1544 A CB 1.429 20.447 19.000 0.029 0.000 1.265 1544 A HN 0.692 nan 8.150 nan 0.000 0.407 1545 R N 0.674 121.159 120.500 -0.025 0.000 2.574 1545 R HA 0.733 5.073 4.340 -0.000 0.000 0.288 1545 R C -0.905 175.343 176.300 -0.086 0.000 1.004 1545 R CA -0.506 55.531 56.100 -0.106 0.000 0.895 1545 R CB 2.501 32.794 30.300 -0.012 0.000 1.191 1545 R HN 0.999 nan 8.270 nan 0.000 0.444 1546 A N 2.325 125.020 122.820 -0.208 0.000 2.449 1546 A HA 0.701 5.021 4.320 -0.000 0.000 0.302 1546 A C -1.084 176.475 177.584 -0.041 0.000 1.048 1546 A CA -0.651 51.336 52.037 -0.084 0.000 0.708 1546 A CB 1.907 20.870 19.000 -0.061 0.000 1.274 1546 A HN 0.363 nan 8.150 nan 0.000 0.410 1547 V N 2.192 122.149 119.914 0.072 0.000 2.495 1547 V HA 0.665 4.785 4.120 -0.000 0.000 0.298 1547 V C -0.110 176.030 176.094 0.077 0.000 1.031 1547 V CA -0.461 61.916 62.300 0.129 0.000 0.871 1547 V CB 1.556 33.474 31.823 0.159 0.000 0.988 1547 V HN 1.186 nan 8.190 nan 0.000 0.432 1548 V N 3.384 123.345 119.914 0.079 0.000 2.769 1548 V HA 0.836 4.956 4.120 -0.000 0.000 0.312 1548 V C -1.084 175.049 176.094 0.064 0.000 1.061 1548 V CA -0.970 61.369 62.300 0.064 0.000 0.931 1548 V CB 1.919 33.781 31.823 0.065 0.000 1.010 1548 V HN 0.654 nan 8.190 nan 0.000 0.433 1549 L N 4.361 125.617 121.223 0.054 0.000 2.362 1549 L HA 0.863 5.203 4.340 -0.000 0.000 0.275 1549 L C -1.064 175.839 176.870 0.056 0.000 0.998 1549 L CA -0.280 54.589 54.840 0.047 0.000 0.820 1549 L CB 1.417 43.498 42.059 0.036 0.000 1.270 1549 L HN 0.797 nan 8.230 nan 0.000 0.415 1550 L N 4.103 125.363 121.223 0.063 0.000 2.370 1550 L HA 0.773 5.113 4.340 -0.000 0.000 0.266 1550 L C -0.625 176.285 176.870 0.067 0.000 1.002 1550 L CA -0.517 54.374 54.840 0.085 0.000 0.818 1550 L CB 1.851 44.003 42.059 0.155 0.000 1.325 1550 L HN 0.661 nan 8.230 nan 0.000 0.418 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 54.032 54.000 0.053 0.000 0.868 1551 D CB 0.000 40.833 40.800 0.054 0.000 0.688 1551 D HN 0.000 nan 8.370 nan 0.000 0.683