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 2bt4_1_H DATA FIRST_RESID 1402 DATA SEQUENCE RSLANAPIMI LNGPNLNLLG QRQPEIYGSD TLADVEALCV KAAAAHGGTV DATA SEQUENCE DFRQSNHEGE LVDWIHEARL NHCGIVINPA AYSHTSVAIL DALNTCDGLP DATA SEQUENCE VVEVHISNIH QREPFRHHSY VSQRADGVVA GCGVQGYVFG VERIAALAG 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 0.000 176.311 176.300 0.018 0.000 0.893 1402 R CA 0.000 56.110 56.100 0.016 0.000 0.921 1402 R CB 0.000 30.308 30.300 0.014 0.000 0.687 1403 S N 0.174 115.882 115.700 0.014 0.000 2.722 1403 S HA 0.358 4.828 4.470 -0.000 0.000 0.292 1403 S C 0.829 175.440 174.600 0.019 0.000 1.135 1403 S CA -0.719 57.491 58.200 0.017 0.000 1.003 1403 S CB 1.196 64.405 63.200 0.015 0.000 1.067 1403 S HN 0.513 nan 8.310 nan 0.000 0.546 1404 L N 1.405 122.644 121.223 0.027 0.000 2.191 1404 L HA 0.068 4.408 4.340 -0.000 0.000 0.212 1404 L C 2.800 179.685 176.870 0.025 0.000 1.103 1404 L CA 2.026 56.887 54.840 0.034 0.000 0.769 1404 L CB -1.140 40.950 42.059 0.052 0.000 0.908 1404 L HN 0.970 nan 8.230 nan 0.000 0.438 1405 A N -0.961 121.871 122.820 0.020 0.000 1.968 1405 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 1405 A C 2.022 179.607 177.584 0.001 0.000 1.169 1405 A CA 1.669 53.713 52.037 0.013 0.000 0.638 1405 A CB -0.347 18.660 19.000 0.012 0.000 0.812 1405 A HN 0.445 nan 8.150 nan 0.000 0.446 1406 N N -1.027 117.671 118.700 -0.003 0.000 2.282 1406 N HA 0.372 5.112 4.740 -0.000 0.000 0.185 1406 N C -0.081 175.409 175.510 -0.032 0.000 1.099 1406 N CA 0.951 53.993 53.050 -0.014 0.000 0.878 1406 N CB 0.623 39.104 38.487 -0.009 0.000 0.993 1406 N HN 0.466 nan 8.380 nan 0.000 0.481 1407 A N 0.274 123.074 122.820 -0.034 0.000 2.574 1407 A HA 0.594 4.914 4.320 -0.000 0.000 0.297 1407 A C -2.827 174.721 177.584 -0.059 0.000 1.062 1407 A CA -1.136 50.855 52.037 -0.076 0.000 0.686 1407 A CB 1.448 20.403 19.000 -0.075 0.000 1.285 1407 A HN -0.159 nan 8.150 nan 0.000 0.403 1408 P HA 0.394 nan 4.420 nan 0.000 0.274 1408 P C -0.549 176.813 177.300 0.102 0.000 1.231 1408 P CA -0.035 63.059 63.100 -0.011 0.000 0.790 1408 P CB 0.504 32.188 31.700 -0.027 0.000 0.951 1409 I N 2.109 122.755 120.570 0.128 0.000 2.471 1409 I HA 0.116 4.286 4.170 -0.000 0.000 0.286 1409 I C 1.139 177.363 176.117 0.178 0.000 1.079 1409 I CA -0.372 61.015 61.300 0.145 0.000 1.398 1409 I CB 0.271 38.333 38.000 0.103 0.000 1.403 1409 I HN 0.281 nan 8.210 nan 0.000 0.530 1410 M N 8.354 128.030 119.600 0.127 0.000 2.162 1410 M HA 0.381 4.860 4.480 -0.000 0.000 0.356 1410 M C -0.792 175.483 176.300 -0.042 0.000 1.303 1410 M CA 0.539 55.812 55.300 -0.045 0.000 1.116 1410 M CB 0.196 32.603 32.600 -0.321 0.000 1.632 1410 M HN 0.368 nan 8.290 nan 0.000 0.469 1411 I N 7.254 127.781 120.570 -0.071 0.000 2.390 1411 I HA 0.312 4.482 4.170 -0.000 0.000 0.283 1411 I C -1.183 174.764 176.117 -0.283 0.000 1.016 1411 I CA -0.438 60.795 61.300 -0.112 0.000 1.151 1411 I CB 0.732 38.714 38.000 -0.031 0.000 1.293 1411 I HN 0.613 nan 8.210 nan 0.000 0.458 1412 L N 6.722 127.846 121.223 -0.165 0.000 2.317 1412 L HA 0.540 4.880 4.340 -0.000 0.000 0.281 1412 L C -0.277 176.541 176.870 -0.088 0.000 1.024 1412 L CA -0.579 54.198 54.840 -0.105 0.000 0.810 1412 L CB 1.342 43.414 42.059 0.020 0.000 1.240 1412 L HN 0.554 nan 8.230 nan 0.000 0.427 1413 N N 1.670 120.335 118.700 -0.059 0.000 2.346 1413 N HA 0.360 5.099 4.740 -0.000 0.000 0.289 1413 N C -0.180 175.370 175.510 0.066 0.000 1.027 1413 N CA -0.318 52.727 53.050 -0.009 0.000 0.864 1413 N CB 2.631 41.078 38.487 -0.067 0.000 1.370 1413 N HN 0.754 nan 8.380 nan 0.000 0.481 1414 G N 1.547 110.381 108.800 0.057 0.000 2.553 1414 G HA2 0.287 4.247 3.960 -0.000 0.000 0.278 1414 G HA3 0.287 4.247 3.960 -0.000 0.000 0.278 1414 G C -2.432 172.460 174.900 -0.013 0.000 1.349 1414 G CA -0.780 44.351 45.100 0.052 0.000 1.037 1414 G HN 0.272 nan 8.290 nan 0.000 0.508 1415 P HA 0.021 nan 4.420 nan 0.000 0.269 1415 P C -0.123 177.111 177.300 -0.111 0.000 1.209 1415 P CA 0.159 63.170 63.100 -0.147 0.000 0.776 1415 P CB 0.725 32.207 31.700 -0.365 0.000 0.876 1416 N N -0.051 118.608 118.700 -0.068 0.000 2.961 1416 N HA -0.175 4.564 4.740 -0.000 0.000 0.223 1416 N C 1.081 176.558 175.510 -0.054 0.000 0.866 1416 N CA 0.971 53.985 53.050 -0.060 0.000 1.030 1416 N CB -1.709 36.730 38.487 -0.080 0.000 1.037 1416 N HN 0.410 nan 8.380 nan 0.000 0.608 1417 L N 1.948 123.150 121.223 -0.035 0.000 2.362 1417 L HA -0.075 4.265 4.340 -0.000 0.000 0.219 1417 L C 2.133 179.010 176.870 0.012 0.000 1.134 1417 L CA 1.197 56.025 54.840 -0.019 0.000 0.807 1417 L CB -0.429 41.645 42.059 0.026 0.000 0.927 1417 L HN 0.336 nan 8.230 nan 0.000 0.447 1418 N N 1.117 119.833 118.700 0.028 0.000 2.334 1418 N HA -0.235 4.505 4.740 -0.000 0.000 0.187 1418 N C 1.383 176.901 175.510 0.014 0.000 1.016 1418 N CA 1.478 54.551 53.050 0.039 0.000 0.879 1418 N CB -0.434 38.082 38.487 0.049 0.000 0.965 1418 N HN 0.427 nan 8.380 nan 0.000 0.438 1419 L N 0.014 121.231 121.223 -0.011 0.000 2.628 1419 L HA 0.275 4.615 4.340 -0.000 0.000 0.229 1419 L C 0.475 177.324 176.870 -0.034 0.000 1.137 1419 L CA -0.681 54.147 54.840 -0.020 0.000 0.909 1419 L CB -0.150 41.892 42.059 -0.027 0.000 1.137 1419 L HN 0.051 nan 8.230 nan 0.000 0.470 1420 L N 1.092 122.291 121.223 -0.041 0.000 2.543 1420 L HA 0.191 4.530 4.340 -0.000 0.000 0.285 1420 L C 1.228 178.091 176.870 -0.012 0.000 1.236 1420 L CA 1.699 56.510 54.840 -0.049 0.000 0.871 1420 L CB 0.517 42.562 42.059 -0.024 0.000 1.121 1420 L HN 0.341 nan 8.230 nan 0.000 0.501 1421 G N 2.365 111.170 108.800 0.009 0.000 2.258 1421 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.233 1421 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.233 1421 G C 0.803 175.717 174.900 0.024 0.000 1.006 1421 G CA 0.423 45.537 45.100 0.023 0.000 0.620 1421 G HN 0.632 nan 8.290 nan 0.000 0.511 1422 Q N 0.145 119.954 119.800 0.014 0.000 2.392 1422 Q HA 0.225 4.565 4.340 -0.000 0.000 0.203 1422 Q C 1.168 177.184 176.000 0.026 0.000 0.917 1422 Q CA 0.968 56.780 55.803 0.015 0.000 0.939 1422 Q CB 0.402 29.144 28.738 0.006 0.000 1.063 1422 Q HN 0.833 nan 8.270 nan 0.000 0.516 1423 R N -1.694 118.832 120.500 0.043 0.000 2.728 1423 R HA 0.209 4.549 4.340 -0.000 0.000 0.274 1423 R C -1.155 175.216 176.300 0.119 0.000 1.030 1423 R CA -0.879 55.259 56.100 0.064 0.000 0.876 1423 R CB 0.532 30.863 30.300 0.053 0.000 1.259 1423 R HN -0.133 nan 8.270 nan 0.000 0.468 1424 Q N -0.112 119.759 119.800 0.117 0.000 2.439 1424 Q HA -0.111 4.229 4.340 -0.000 0.000 0.325 1424 Q C -1.518 174.573 176.000 0.151 0.000 1.372 1424 Q CA 0.496 56.385 55.803 0.144 0.000 0.909 1424 Q CB -0.634 28.248 28.738 0.240 0.000 1.167 1424 Q HN 0.554 nan 8.270 nan 0.000 0.418 1425 P HA -0.163 nan 4.420 nan 0.000 0.223 1425 P C 0.467 177.792 177.300 0.042 0.000 1.151 1425 P CA 1.294 64.444 63.100 0.084 0.000 0.787 1425 P CB 0.230 31.964 31.700 0.056 0.000 0.788 1426 E N -0.133 120.075 120.200 0.014 0.000 2.204 1426 E HA -0.085 4.265 4.350 -0.000 0.000 0.195 1426 E C 1.997 178.556 176.600 -0.068 0.000 0.990 1426 E CA 0.969 57.357 56.400 -0.019 0.000 0.821 1426 E CB -0.897 28.790 29.700 -0.022 0.000 0.750 1426 E HN 0.344 nan 8.360 nan 0.000 0.477 1427 I N -1.561 118.932 120.570 -0.128 0.000 3.039 1427 I HA -0.019 4.151 4.170 -0.000 0.000 0.270 1427 I C 1.090 176.976 176.117 -0.384 0.000 1.150 1427 I CA 0.555 61.652 61.300 -0.338 0.000 1.448 1427 I CB 0.263 37.895 38.000 -0.613 0.000 1.197 1427 I HN 0.019 nan 8.210 nan 0.000 0.450 1428 Y N 0.765 121.083 120.300 0.029 0.000 2.445 1428 Y HA 0.458 5.007 4.550 -0.001 0.000 0.247 1428 Y C 1.201 177.123 175.900 0.038 0.000 1.129 1428 Y CA 0.160 58.285 58.100 0.041 0.000 1.251 1428 Y CB 0.726 39.213 38.460 0.045 0.000 1.176 1428 Y HN 0.152 nan 8.280 nan 0.000 0.522 1429 G N 0.658 109.548 108.800 0.150 0.000 2.757 1429 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.638 1429 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.638 1429 G C 0.388 175.342 174.900 0.089 0.000 1.344 1429 G CA -0.132 45.025 45.100 0.094 0.000 0.855 1429 G HN 0.394 nan 8.290 nan 0.000 0.537 1430 S N -0.734 114.998 115.700 0.053 0.000 2.554 1430 S HA 0.321 4.791 4.470 -0.000 0.000 0.226 1430 S C 0.160 174.774 174.600 0.022 0.000 0.980 1430 S CA 0.422 58.645 58.200 0.039 0.000 0.939 1430 S CB 0.403 63.619 63.200 0.027 0.000 0.832 1430 S HN 0.664 nan 8.310 nan 0.000 0.486 1431 D N 3.843 124.256 120.400 0.021 0.000 2.382 1431 D HA 0.210 4.850 4.640 -0.000 0.000 0.245 1431 D C 0.758 177.055 176.300 -0.005 0.000 1.120 1431 D CA 0.482 54.481 54.000 -0.002 0.000 0.890 1431 D CB 1.402 42.196 40.800 -0.011 0.000 1.201 1431 D HN 0.457 nan 8.370 nan 0.000 0.433 1432 T N -1.000 113.539 114.554 -0.025 0.000 2.824 1432 T HA 0.134 4.483 4.350 -0.000 0.000 0.277 1432 T C 1.314 175.986 174.700 -0.046 0.000 0.975 1432 T CA -0.808 61.276 62.100 -0.028 0.000 0.966 1432 T CB 0.872 69.721 68.868 -0.032 0.000 1.054 1432 T HN 0.103 nan 8.240 nan 0.000 0.533 1433 L N 1.096 122.303 121.223 -0.026 0.000 2.083 1433 L HA 0.126 4.466 4.340 -0.000 0.000 0.209 1433 L C 2.838 179.629 176.870 -0.131 0.000 1.083 1433 L CA 2.136 56.967 54.840 -0.015 0.000 0.752 1433 L CB -1.462 40.647 42.059 0.082 0.000 0.899 1433 L HN 0.953 nan 8.230 nan 0.000 0.433 1434 A N -0.975 121.768 122.820 -0.128 0.000 1.940 1434 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 1434 A C 1.987 179.433 177.584 -0.230 0.000 1.176 1434 A CA 1.924 53.842 52.037 -0.199 0.000 0.631 1434 A CB -0.664 18.264 19.000 -0.120 0.000 0.814 1434 A HN 0.473 nan 8.150 nan 0.000 0.446 1435 D N -0.289 120.014 120.400 -0.162 0.000 2.117 1435 D HA -0.093 4.547 4.640 -0.000 0.000 0.198 1435 D C 2.084 178.268 176.300 -0.194 0.000 0.982 1435 D CA 1.381 55.294 54.000 -0.145 0.000 0.828 1435 D CB -0.434 40.311 40.800 -0.091 0.000 0.967 1435 D HN 0.223 nan 8.370 nan 0.000 0.464 1436 V N 1.148 120.924 119.914 -0.229 0.000 2.343 1436 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 1436 V C 2.476 178.311 176.094 -0.431 0.000 1.051 1436 V CA 1.762 63.880 62.300 -0.303 0.000 1.036 1436 V CB -0.457 31.154 31.823 -0.353 0.000 0.654 1436 V HN 0.229 nan 8.190 nan 0.000 0.451 1437 E N 0.266 119.993 120.200 -0.788 0.000 2.070 1437 E HA -0.275 4.075 4.350 -0.000 0.000 0.197 1437 E C 2.225 178.543 176.600 -0.471 0.000 1.004 1437 E CA 1.597 57.321 56.400 -1.127 0.000 0.805 1437 E CB -0.246 28.633 29.700 -1.370 0.000 0.744 1437 E HN 0.576 nan 8.360 nan 0.000 0.451 1438 A N 1.139 123.762 122.820 -0.329 0.000 1.933 1438 A HA -0.145 4.174 4.320 -0.000 0.000 0.218 1438 A C 2.238 179.746 177.584 -0.127 0.000 1.175 1438 A CA 0.931 52.856 52.037 -0.187 0.000 0.628 1438 A CB -0.628 18.284 19.000 -0.146 0.000 0.814 1438 A HN 0.367 nan 8.150 nan 0.000 0.444 1439 L N -0.614 120.532 121.223 -0.128 0.000 2.012 1439 L HA -0.277 4.063 4.340 -0.000 0.000 0.210 1439 L C 2.722 179.576 176.870 -0.026 0.000 1.073 1439 L CA 1.798 56.597 54.840 -0.068 0.000 0.748 1439 L CB -0.550 41.466 42.059 -0.072 0.000 0.891 1439 L HN 0.537 nan 8.230 nan 0.000 0.431 1440 C N -1.313 117.968 119.300 -0.031 0.000 2.429 1440 C HA -0.142 4.317 4.460 -0.000 0.000 0.277 1440 C C 2.780 177.800 174.990 0.050 0.000 1.262 1440 C CA 0.446 59.497 59.018 0.055 0.000 1.733 1440 C CB -0.599 27.221 27.740 0.133 0.000 2.010 1440 C HN 0.373 nan 8.230 nan 0.000 0.483 1441 V N 1.970 121.881 119.914 -0.005 0.000 2.295 1441 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 1441 V C 2.566 178.669 176.094 0.015 0.000 1.049 1441 V CA 2.440 64.741 62.300 0.001 0.000 1.024 1441 V CB -0.698 31.102 31.823 -0.039 0.000 0.648 1441 V HN 0.720 nan 8.190 nan 0.000 0.447 1442 K N 0.927 121.328 120.400 0.003 0.000 2.103 1442 K HA -0.043 4.277 4.320 -0.000 0.000 0.204 1442 K C 2.084 178.707 176.600 0.039 0.000 1.052 1442 K CA 1.535 57.828 56.287 0.008 0.000 0.945 1442 K CB -0.398 32.099 32.500 -0.006 0.000 0.722 1442 K HN 0.325 nan 8.250 nan 0.000 0.443 1443 A N 1.420 124.283 122.820 0.072 0.000 1.933 1443 A HA -0.002 4.318 4.320 -0.000 0.000 0.218 1443 A C 2.442 180.161 177.584 0.224 0.000 1.175 1443 A CA 1.636 53.761 52.037 0.147 0.000 0.628 1443 A CB -0.806 18.286 19.000 0.153 0.000 0.814 1443 A HN 0.523 nan 8.150 nan 0.000 0.444 1444 A N -0.171 122.744 122.820 0.159 0.000 1.898 1444 A HA 0.233 4.553 4.320 -0.000 0.000 0.216 1444 A C 2.481 180.140 177.584 0.125 0.000 1.181 1444 A CA 1.821 53.957 52.037 0.164 0.000 0.620 1444 A CB -0.971 18.097 19.000 0.113 0.000 0.819 1444 A HN 1.036 nan 8.150 nan 0.000 0.442 1445 A N -0.065 122.793 122.820 0.064 0.000 1.972 1445 A HA 0.167 4.486 4.320 -0.000 0.000 0.219 1445 A C 2.327 179.898 177.584 -0.022 0.000 1.169 1445 A CA 1.822 53.872 52.037 0.022 0.000 0.635 1445 A CB -0.847 18.156 19.000 0.005 0.000 0.810 1445 A HN 1.101 nan 8.150 nan 0.000 0.446 1446 A N -1.782 121.001 122.820 -0.062 0.000 2.216 1446 A HA -0.062 4.258 4.320 -0.000 0.000 0.214 1446 A C 1.425 178.709 177.584 -0.500 0.000 1.160 1446 A CA 1.132 53.028 52.037 -0.234 0.000 0.725 1446 A CB -0.546 18.308 19.000 -0.244 0.000 0.784 1446 A HN 0.675 nan 8.150 nan 0.000 0.472 1447 H N -2.087 117.000 119.070 0.028 0.000 2.916 1447 H HA 0.291 4.847 4.556 -0.000 0.000 0.262 1447 H C 1.331 176.673 175.328 0.023 0.000 1.178 1447 H CA 0.428 56.493 56.048 0.028 0.000 1.090 1447 H CB 0.390 30.174 29.762 0.037 0.000 1.657 1447 H HN 0.579 nan 8.280 nan 0.000 0.601 1448 G N 0.951 109.788 108.800 0.062 0.000 2.132 1448 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.234 1448 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.234 1448 G C 0.567 175.499 174.900 0.054 0.000 0.989 1448 G CA 0.167 45.295 45.100 0.046 0.000 0.676 1448 G HN 0.727 nan 8.290 nan 0.000 0.522 1449 G N -1.406 107.438 108.800 0.073 0.000 3.016 1449 G HA2 1.002 4.962 3.960 -0.000 0.000 0.270 1449 G HA3 1.002 4.962 3.960 -0.000 0.000 0.270 1449 G C -0.114 174.817 174.900 0.052 0.000 1.352 1449 G CA 0.633 45.771 45.100 0.063 0.000 1.060 1449 G HN 1.428 nan 8.290 nan 0.000 0.538 1450 T N -3.212 111.371 114.554 0.048 0.000 2.865 1450 T HA 0.722 5.072 4.350 -0.000 0.000 0.294 1450 T C -0.541 174.198 174.700 0.066 0.000 1.119 1450 T CA -0.281 61.846 62.100 0.044 0.000 1.007 1450 T CB 1.295 70.175 68.868 0.021 0.000 1.225 1450 T HN 1.595 nan 8.240 nan 0.000 0.515 1451 V N -1.471 118.487 119.914 0.074 0.000 2.864 1451 V HA 0.841 4.961 4.120 -0.000 0.000 0.314 1451 V C -1.513 174.648 176.094 0.112 0.000 1.073 1451 V CA -0.823 61.544 62.300 0.112 0.000 0.956 1451 V CB 1.953 33.866 31.823 0.150 0.000 1.023 1451 V HN 1.024 nan 8.190 nan 0.000 0.435 1452 D N 2.438 122.921 120.400 0.139 0.000 2.446 1452 D HA 0.364 5.004 4.640 -0.000 0.000 0.251 1452 D C -1.423 174.922 176.300 0.076 0.000 1.137 1452 D CA -0.243 53.823 54.000 0.109 0.000 0.890 1452 D CB 1.090 42.002 40.800 0.187 0.000 1.071 1452 D HN 0.604 nan 8.370 nan 0.000 0.528 1453 F N 3.888 123.797 119.950 -0.069 0.000 2.415 1453 F HA 0.528 5.055 4.527 0.000 0.000 0.348 1453 F C -0.119 175.609 175.800 -0.120 0.000 1.119 1453 F CA -0.470 57.487 58.000 -0.072 0.000 1.069 1453 F CB 0.636 39.604 39.000 -0.053 0.000 1.124 1453 F HN 0.139 nan 8.300 nan 0.000 0.472 1454 R N 4.103 124.419 120.500 -0.307 0.000 2.774 1454 R HA 0.419 4.759 4.340 -0.000 0.000 0.272 1454 R C -1.606 174.640 176.300 -0.090 0.000 1.000 1454 R CA -1.182 54.775 56.100 -0.237 0.000 0.906 1454 R CB 2.319 32.189 30.300 -0.717 0.000 1.227 1454 R HN 0.514 nan 8.270 nan 0.000 0.468 1455 Q N 1.433 121.342 119.800 0.181 0.000 2.315 1455 Q HA 0.482 4.822 4.340 -0.000 0.000 0.273 1455 Q C -1.821 174.409 176.000 0.384 0.000 1.053 1455 Q CA -0.274 55.670 55.803 0.235 0.000 0.817 1455 Q CB 2.701 31.533 28.738 0.157 0.000 1.326 1455 Q HN 0.623 nan 8.270 nan 0.000 0.423 1456 S N 2.577 118.439 115.700 0.270 0.000 2.537 1456 S HA 0.470 4.940 4.470 -0.000 0.000 0.270 1456 S C -0.410 174.275 174.600 0.142 0.000 1.142 1456 S CA -0.480 57.817 58.200 0.162 0.000 0.870 1456 S CB 0.987 64.110 63.200 -0.128 0.000 1.112 1456 S HN 0.671 nan 8.310 nan 0.000 0.466 1457 N N 1.712 120.516 118.700 0.174 0.000 2.398 1457 N HA 0.092 4.832 4.740 -0.000 0.000 0.188 1457 N C -0.470 175.079 175.510 0.065 0.000 1.122 1457 N CA 0.435 53.532 53.050 0.077 0.000 0.866 1457 N CB -0.040 38.438 38.487 -0.015 0.000 0.970 1457 N HN 0.598 nan 8.380 nan 0.000 0.462 1458 H N 0.390 119.486 119.070 0.043 0.000 2.504 1458 H HA 0.100 4.656 4.556 0.000 0.000 0.322 1458 H C 0.757 176.004 175.328 -0.137 0.000 1.055 1458 H CA -0.255 55.775 56.048 -0.029 0.000 1.231 1458 H CB 2.226 31.906 29.762 -0.138 0.000 1.417 1458 H HN 0.174 nan 8.280 nan 0.000 0.472 1459 E N 3.197 123.261 120.200 -0.227 0.000 2.085 1459 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 1459 E C 2.004 178.396 176.600 -0.348 0.000 0.994 1459 E CA 1.231 57.278 56.400 -0.588 0.000 0.801 1459 E CB -0.089 29.087 29.700 -0.874 0.000 0.743 1459 E HN 0.912 nan 8.360 nan 0.000 0.453 1460 G N 0.606 109.258 108.800 -0.246 0.000 2.432 1460 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.219 1460 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.219 1460 G C 1.403 176.121 174.900 -0.303 0.000 1.135 1460 G CA 0.816 45.778 45.100 -0.230 0.000 0.767 1460 G HN 0.380 nan 8.290 nan 0.000 0.550 1461 E N -0.063 119.916 120.200 -0.367 0.000 2.072 1461 E HA -0.028 4.322 4.350 -0.000 0.000 0.191 1461 E C 2.475 178.584 176.600 -0.819 0.000 0.985 1461 E CA 0.369 56.368 56.400 -0.669 0.000 0.801 1461 E CB -0.172 29.043 29.700 -0.808 0.000 0.750 1461 E HN 0.442 nan 8.360 nan 0.000 0.452 1462 L N 0.231 121.145 121.223 -0.514 0.000 2.042 1462 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 1462 L C 2.523 179.271 176.870 -0.203 0.000 1.076 1462 L CA 0.788 55.470 54.840 -0.264 0.000 0.749 1462 L CB -0.404 41.592 42.059 -0.105 0.000 0.893 1462 L HN 0.107 nan 8.230 nan 0.000 0.432 1463 V N -0.107 119.638 119.914 -0.281 0.000 2.287 1463 V HA -0.333 3.787 4.120 -0.000 0.000 0.248 1463 V C 2.151 177.943 176.094 -0.504 0.000 1.053 1463 V CA 2.079 64.163 62.300 -0.360 0.000 1.027 1463 V CB -0.544 31.076 31.823 -0.338 0.000 0.646 1463 V HN 0.458 nan 8.190 nan 0.000 0.447 1464 D N -1.207 118.968 120.400 -0.374 0.000 2.144 1464 D HA -0.181 4.459 4.640 -0.000 0.000 0.199 1464 D C 1.922 178.241 176.300 0.032 0.000 0.984 1464 D CA 1.157 55.028 54.000 -0.213 0.000 0.834 1464 D CB -0.250 40.457 40.800 -0.155 0.000 0.955 1464 D HN 0.536 nan 8.370 nan 0.000 0.465 1465 W N 0.853 122.073 121.300 -0.133 0.000 2.436 1465 W HA 0.105 4.765 4.660 -0.000 0.000 0.284 1465 W C 2.275 178.726 176.519 -0.113 0.000 1.225 1465 W CA -0.190 57.093 57.345 -0.103 0.000 1.271 1465 W CB -0.975 28.425 29.460 -0.100 0.000 1.114 1465 W HN 0.015 nan 8.180 nan 0.000 0.559 1466 I N -0.867 119.751 120.570 0.080 0.000 2.252 1466 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 1466 I C 2.261 178.455 176.117 0.128 0.000 1.102 1466 I CA 1.520 62.846 61.300 0.043 0.000 1.385 1466 I CB -0.680 37.319 38.000 -0.002 0.000 1.064 1466 I HN 0.019 nan 8.210 nan 0.000 0.414 1467 H N -0.369 118.731 119.070 0.051 0.000 2.421 1467 H HA -0.205 4.350 4.556 -0.001 0.000 0.298 1467 H C 2.160 177.523 175.328 0.057 0.000 1.087 1467 H CA 1.171 57.245 56.048 0.044 0.000 1.330 1467 H CB 0.117 29.902 29.762 0.039 0.000 1.388 1467 H HN 0.405 nan 8.280 nan 0.000 0.526 1468 E N 0.903 121.223 120.200 0.200 0.000 2.047 1468 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 1468 E C 2.432 179.108 176.600 0.128 0.000 0.987 1468 E CA 0.809 57.297 56.400 0.146 0.000 0.799 1468 E CB -0.020 29.752 29.700 0.121 0.000 0.752 1468 E HN 0.445 nan 8.360 nan 0.000 0.449 1469 A N 1.451 124.274 122.820 0.004 0.000 1.933 1469 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 1469 A C 2.160 179.813 177.584 0.114 0.000 1.175 1469 A CA 1.592 53.606 52.037 -0.039 0.000 0.628 1469 A CB -0.628 18.258 19.000 -0.190 0.000 0.814 1469 A HN 0.279 nan 8.150 nan 0.000 0.444 1470 R N -0.291 120.268 120.500 0.099 0.000 2.117 1470 R HA -0.124 4.215 4.340 -0.000 0.000 0.243 1470 R C 1.519 177.871 176.300 0.087 0.000 1.143 1470 R CA 1.944 58.097 56.100 0.089 0.000 0.968 1470 R CB -0.324 30.028 30.300 0.087 0.000 0.863 1470 R HN 0.532 nan 8.270 nan 0.000 0.444 1471 L N -0.591 120.694 121.223 0.103 0.000 2.408 1471 L HA 0.125 4.465 4.340 -0.000 0.000 0.215 1471 L C 0.985 177.911 176.870 0.093 0.000 1.081 1471 L CA 0.246 55.135 54.840 0.082 0.000 0.840 1471 L CB 0.061 42.162 42.059 0.070 0.000 1.002 1471 L HN 0.160 nan 8.230 nan 0.000 0.468 1472 N N -1.999 116.803 118.700 0.170 0.000 2.181 1472 N HA 0.113 4.852 4.740 -0.000 0.000 0.207 1472 N C -0.207 175.273 175.510 -0.050 0.000 1.182 1472 N CA 0.108 53.221 53.050 0.105 0.000 0.893 1472 N CB 0.658 39.223 38.487 0.131 0.000 1.032 1472 N HN 0.261 nan 8.380 nan 0.000 0.513 1473 H N -1.406 117.673 119.070 0.015 0.000 2.855 1473 H HA 0.300 4.856 4.556 0.000 0.000 0.363 1473 H C 0.813 176.151 175.328 0.016 0.000 1.185 1473 H CA -1.053 55.002 56.048 0.013 0.000 1.174 1473 H CB 1.297 31.065 29.762 0.010 0.000 1.857 1473 H HN 0.054 nan 8.280 nan 0.000 0.565 1474 C N -0.743 118.634 119.300 0.128 0.000 2.697 1474 C HA 0.750 5.210 4.460 -0.000 0.000 0.267 1474 C C 0.926 175.960 174.990 0.073 0.000 1.278 1474 C CA 0.392 59.456 59.018 0.075 0.000 1.708 1474 C CB -1.194 26.574 27.740 0.047 0.000 1.860 1474 C HN 0.922 nan 8.230 nan 0.000 0.589 1475 G N -0.074 108.782 108.800 0.093 0.000 2.328 1475 G HA2 0.506 4.466 3.960 -0.000 0.000 0.295 1475 G HA3 0.506 4.466 3.960 -0.000 0.000 0.295 1475 G C -1.927 173.005 174.900 0.052 0.000 1.413 1475 G CA -0.691 44.446 45.100 0.061 0.000 0.817 1475 G HN 0.264 nan 8.290 nan 0.000 0.546 1476 I N 0.203 120.790 120.570 0.027 0.000 2.499 1476 I HA 0.479 4.649 4.170 -0.000 0.000 0.288 1476 I C -0.502 175.615 176.117 0.001 0.000 1.048 1476 I CA -1.136 60.167 61.300 0.004 0.000 1.062 1476 I CB 2.378 40.375 38.000 -0.006 0.000 1.238 1476 I HN 0.251 nan 8.210 nan 0.000 0.426 1477 V N 7.137 127.050 119.914 -0.002 0.000 2.384 1477 V HA 0.484 4.604 4.120 -0.000 0.000 0.287 1477 V C -0.317 175.749 176.094 -0.047 0.000 1.020 1477 V CA -0.525 61.764 62.300 -0.018 0.000 0.850 1477 V CB 1.931 33.770 31.823 0.027 0.000 0.987 1477 V HN 0.532 nan 8.190 nan 0.000 0.436 1478 I N 4.586 125.105 120.570 -0.085 0.000 2.498 1478 I HA 0.540 4.710 4.170 -0.000 0.000 0.290 1478 I C -0.673 175.342 176.117 -0.171 0.000 1.032 1478 I CA -0.470 60.776 61.300 -0.089 0.000 1.073 1478 I CB 1.866 39.839 38.000 -0.046 0.000 1.251 1478 I HN 0.586 nan 8.210 nan 0.000 0.426 1479 N N 9.047 127.661 118.700 -0.143 0.000 2.699 1479 N HA 0.422 5.161 4.740 -0.000 0.000 0.232 1479 N C -2.256 173.219 175.510 -0.058 0.000 1.027 1479 N CA -2.445 50.498 53.050 -0.178 0.000 0.920 1479 N CB 1.368 39.797 38.487 -0.095 0.000 1.148 1479 N HN 0.339 nan 8.380 nan 0.000 0.509 1480 P HA 0.099 nan 4.420 nan 0.000 0.237 1480 P C 0.456 177.771 177.300 0.024 0.000 1.178 1480 P CA 0.536 63.659 63.100 0.039 0.000 0.766 1480 P CB 0.159 31.897 31.700 0.064 0.000 0.876 1481 A N 0.552 123.381 122.820 0.016 0.000 5.700 1481 A HA -0.281 4.039 4.320 -0.000 0.000 0.288 1481 A C 1.999 179.532 177.584 -0.085 0.000 2.009 1481 A CA 1.508 53.541 52.037 -0.007 0.000 0.716 1481 A CB -2.115 16.852 19.000 -0.054 0.000 1.208 1481 A HN 0.283 nan 8.150 nan 0.000 0.371 1482 A N -2.385 120.361 122.820 -0.123 0.000 1.986 1482 A HA -0.028 4.291 4.320 -0.000 0.000 0.220 1482 A C 1.803 179.360 177.584 -0.045 0.000 1.171 1482 A CA 2.436 54.452 52.037 -0.036 0.000 0.640 1482 A CB -0.874 18.055 19.000 -0.117 0.000 0.811 1482 A HN 1.087 nan 8.150 nan 0.000 0.451 1483 Y N 0.621 120.925 120.300 0.006 0.000 2.574 1483 Y HA -0.134 4.415 4.550 -0.002 0.000 0.294 1483 Y C 2.692 178.589 175.900 -0.006 0.000 1.142 1483 Y CA 0.405 58.511 58.100 0.011 0.000 1.314 1483 Y CB -0.167 38.290 38.460 -0.005 0.000 0.991 1483 Y HN 0.317 nan 8.280 nan 0.000 0.555 1484 S N -0.743 114.942 115.700 -0.025 0.000 2.383 1484 S HA -0.204 4.266 4.470 -0.000 0.000 0.229 1484 S C 1.274 175.860 174.600 -0.024 0.000 1.030 1484 S CA 1.446 59.594 58.200 -0.086 0.000 1.002 1484 S CB -0.314 62.749 63.200 -0.228 0.000 0.829 1484 S HN 0.596 nan 8.310 nan 0.000 0.467 1485 H N 0.486 119.711 119.070 0.257 0.000 2.562 1485 H HA 0.175 4.732 4.556 0.001 0.000 0.267 1485 H C 2.192 177.749 175.328 0.382 0.000 0.959 1485 H CA 1.589 57.790 56.048 0.254 0.000 1.204 1485 H CB -0.209 29.700 29.762 0.245 0.000 1.430 1485 H HN 0.632 nan 8.280 nan 0.000 0.545 1486 T N -3.444 111.386 114.554 0.461 0.000 2.958 1486 T HA 0.123 4.472 4.350 -0.000 0.000 0.256 1486 T C 0.932 175.733 174.700 0.168 0.000 0.983 1486 T CA -0.192 62.132 62.100 0.374 0.000 0.924 1486 T CB 0.057 69.094 68.868 0.282 0.000 1.136 1486 T HN 0.026 nan 8.240 nan 0.000 0.506 1487 S N 1.628 117.411 115.700 0.138 0.000 2.543 1487 S HA 0.431 4.901 4.470 -0.000 0.000 0.299 1487 S C 1.220 175.668 174.600 -0.252 0.000 1.125 1487 S CA -0.599 57.551 58.200 -0.084 0.000 1.098 1487 S CB 0.177 63.340 63.200 -0.061 0.000 1.063 1487 S HN 0.255 nan 8.310 nan 0.000 0.493 1488 V N 5.106 124.726 119.914 -0.489 0.000 2.490 1488 V HA -0.165 3.955 4.120 -0.000 0.000 0.250 1488 V C 2.713 178.677 176.094 -0.216 0.000 1.061 1488 V CA 2.164 64.186 62.300 -0.463 0.000 1.064 1488 V CB -1.167 30.379 31.823 -0.461 0.000 0.670 1488 V HN 0.883 nan 8.190 nan 0.000 0.461 1489 A N -0.034 122.673 122.820 -0.188 0.000 1.933 1489 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 1489 A C 2.178 179.693 177.584 -0.114 0.000 1.175 1489 A CA 1.858 53.811 52.037 -0.140 0.000 0.628 1489 A CB -0.463 18.438 19.000 -0.166 0.000 0.814 1489 A HN 0.521 nan 8.150 nan 0.000 0.444 1490 I N -0.901 119.600 120.570 -0.116 0.000 2.500 1490 I HA -0.146 4.024 4.170 -0.000 0.000 0.252 1490 I C 2.349 178.453 176.117 -0.021 0.000 1.142 1490 I CA 0.632 61.889 61.300 -0.072 0.000 1.451 1490 I CB -0.195 37.775 38.000 -0.051 0.000 1.093 1490 I HN 0.380 nan 8.210 nan 0.000 0.430 1491 L N 1.119 122.336 121.223 -0.010 0.000 2.012 1491 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 1491 L C 1.910 178.790 176.870 0.017 0.000 1.073 1491 L CA 2.096 56.952 54.840 0.028 0.000 0.748 1491 L CB -0.890 41.200 42.059 0.052 0.000 0.891 1491 L HN 0.168 nan 8.230 nan 0.000 0.431 1492 D N -0.238 120.157 120.400 -0.009 0.000 2.178 1492 D HA -0.114 4.526 4.640 -0.000 0.000 0.201 1492 D C 2.194 178.518 176.300 0.039 0.000 0.980 1492 D CA 1.407 55.412 54.000 0.009 0.000 0.842 1492 D CB -0.141 40.656 40.800 -0.006 0.000 0.948 1492 D HN 0.522 nan 8.370 nan 0.000 0.472 1493 A N 0.624 123.466 122.820 0.036 0.000 1.877 1493 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 1493 A C 2.364 180.000 177.584 0.088 0.000 1.186 1493 A CA 0.915 53.005 52.037 0.089 0.000 0.620 1493 A CB -0.777 18.217 19.000 -0.010 0.000 0.822 1493 A HN 0.219 nan 8.150 nan 0.000 0.443 1494 L N -0.276 120.976 121.223 0.049 0.000 2.141 1494 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 1494 L C 2.100 178.999 176.870 0.048 0.000 1.094 1494 L CA 0.901 55.769 54.840 0.048 0.000 0.763 1494 L CB -0.610 41.471 42.059 0.037 0.000 0.908 1494 L HN 0.341 nan 8.230 nan 0.000 0.437 1495 N N -0.252 118.475 118.700 0.045 0.000 2.289 1495 N HA -0.157 4.583 4.740 -0.000 0.000 0.184 1495 N C 1.904 177.435 175.510 0.035 0.000 1.016 1495 N CA 1.833 54.906 53.050 0.038 0.000 0.872 1495 N CB -0.366 38.141 38.487 0.034 0.000 0.973 1495 N HN 0.442 nan 8.380 nan 0.000 0.433 1496 T N -3.042 111.538 114.554 0.044 0.000 3.113 1496 T HA -0.006 4.344 4.350 -0.000 0.000 0.263 1496 T C 1.233 175.952 174.700 0.031 0.000 1.143 1496 T CA 0.249 62.367 62.100 0.031 0.000 1.090 1496 T CB -0.662 68.219 68.868 0.023 0.000 0.922 1496 T HN 0.084 nan 8.240 nan 0.000 0.521 1497 C N 3.500 122.825 119.300 0.042 0.000 2.874 1497 C HA 0.281 4.740 4.460 -0.000 0.000 0.523 1497 C C 0.442 175.451 174.990 0.032 0.000 1.234 1497 C CA -1.599 57.444 59.018 0.042 0.000 1.485 1497 C CB -2.137 25.633 27.740 0.050 0.000 1.916 1497 C HN 0.512 nan 8.230 nan 0.000 0.630 1498 D N 1.062 121.476 120.400 0.024 0.000 2.531 1498 D HA 0.185 4.825 4.640 -0.000 0.000 0.239 1498 D C 1.310 177.623 176.300 0.021 0.000 1.144 1498 D CA 1.734 55.746 54.000 0.020 0.000 0.869 1498 D CB 0.727 41.536 40.800 0.015 0.000 1.160 1498 D HN 0.756 nan 8.370 nan 0.000 0.484 1499 G N 2.035 110.847 108.800 0.020 0.000 2.189 1499 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.267 1499 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.267 1499 G C 0.230 175.144 174.900 0.023 0.000 0.975 1499 G CA 0.068 45.179 45.100 0.020 0.000 0.644 1499 G HN 0.462 nan 8.290 nan 0.000 0.537 1500 L N 2.322 123.561 121.223 0.027 0.000 2.292 1500 L HA 0.644 4.984 4.340 -0.000 0.000 0.284 1500 L C -1.796 175.090 176.870 0.027 0.000 1.065 1500 L CA -2.338 52.521 54.840 0.032 0.000 0.806 1500 L CB 0.764 42.847 42.059 0.039 0.000 1.175 1500 L HN -0.088 nan 8.230 nan 0.000 0.431 1501 P HA 0.177 nan 4.420 nan 0.000 0.271 1501 P C -1.296 176.016 177.300 0.020 0.000 1.216 1501 P CA -0.064 63.048 63.100 0.020 0.000 0.771 1501 P CB 0.945 32.656 31.700 0.018 0.000 0.864 1502 V N 4.440 124.363 119.914 0.015 0.000 2.577 1502 V HA 0.321 4.441 4.120 -0.000 0.000 0.303 1502 V C -0.160 175.935 176.094 0.002 0.000 1.042 1502 V CA -0.629 61.677 62.300 0.010 0.000 0.872 1502 V CB 2.443 34.275 31.823 0.015 0.000 0.998 1502 V HN 0.221 nan 8.190 nan 0.000 0.423 1503 V N 3.985 123.893 119.914 -0.009 0.000 2.540 1503 V HA 0.486 4.606 4.120 -0.000 0.000 0.302 1503 V C -0.169 175.887 176.094 -0.062 0.000 1.035 1503 V CA -0.652 61.635 62.300 -0.022 0.000 0.873 1503 V CB 1.971 33.787 31.823 -0.012 0.000 0.992 1503 V HN 0.949 nan 8.190 nan 0.000 0.428 1504 E N 3.366 123.519 120.200 -0.078 0.000 2.216 1504 E HA 0.678 5.028 4.350 -0.000 0.000 0.279 1504 E C -1.651 174.799 176.600 -0.250 0.000 0.997 1504 E CA -0.407 55.897 56.400 -0.160 0.000 0.817 1504 E CB 1.925 31.564 29.700 -0.101 0.000 1.096 1504 E HN 0.473 nan 8.360 nan 0.000 0.393 1505 V N 4.883 124.536 119.914 -0.435 0.000 2.709 1505 V HA 0.337 4.457 4.120 -0.000 0.000 0.308 1505 V C -0.897 174.787 176.094 -0.684 0.000 1.062 1505 V CA -0.835 61.177 62.300 -0.480 0.000 0.901 1505 V CB 1.920 33.384 31.823 -0.598 0.000 1.003 1505 V HN 0.711 nan 8.190 nan 0.000 0.425 1506 H N 4.412 123.424 119.070 -0.097 0.000 2.589 1506 H HA 0.497 5.054 4.556 0.001 0.000 0.351 1506 H C 0.677 176.007 175.328 0.003 0.000 1.074 1506 H CA -0.516 55.511 56.048 -0.034 0.000 1.203 1506 H CB 2.520 32.279 29.762 -0.005 0.000 1.558 1506 H HN 0.492 nan 8.280 nan 0.000 0.522 1507 I N 1.280 121.963 120.570 0.189 0.000 2.202 1507 I HA -0.194 3.976 4.170 -0.000 0.000 0.242 1507 I C 1.354 177.560 176.117 0.148 0.000 1.091 1507 I CA 1.040 62.459 61.300 0.199 0.000 1.368 1507 I CB 0.054 38.255 38.000 0.335 0.000 1.058 1507 I HN 0.415 nan 8.210 nan 0.000 0.410 1508 S N 1.046 116.835 115.700 0.147 0.000 2.617 1508 S HA 0.133 4.603 4.470 -0.000 0.000 0.269 1508 S C 0.153 174.755 174.600 0.003 0.000 1.292 1508 S CA -0.744 57.448 58.200 -0.014 0.000 1.010 1508 S CB 1.061 64.178 63.200 -0.139 0.000 0.944 1508 S HN 0.232 nan 8.310 nan 0.000 0.536 1509 N N 1.960 120.636 118.700 -0.040 0.000 2.508 1509 N HA 0.088 4.828 4.740 -0.000 0.000 0.253 1509 N C 1.209 176.641 175.510 -0.131 0.000 1.145 1509 N CA -0.755 52.273 53.050 -0.035 0.000 0.973 1509 N CB -0.501 37.982 38.487 -0.007 0.000 1.305 1509 N HN 0.767 nan 8.380 nan 0.000 0.506 1510 I N 0.030 120.456 120.570 -0.241 0.000 2.657 1510 I HA -0.195 3.975 4.170 -0.000 0.000 0.261 1510 I C 0.790 176.618 176.117 -0.481 0.000 1.212 1510 I CA 1.126 62.204 61.300 -0.369 0.000 1.453 1510 I CB -0.371 37.329 38.000 -0.501 0.000 1.092 1510 I HN 0.382 nan 8.210 nan 0.000 0.452 1511 H N 1.451 120.335 119.070 -0.310 0.000 2.555 1511 H HA 0.078 4.632 4.556 -0.003 0.000 0.269 1511 H C 1.192 176.227 175.328 -0.488 0.000 0.988 1511 H CA 0.748 56.445 56.048 -0.584 0.000 1.178 1511 H CB 0.106 29.633 29.762 -0.391 0.000 1.373 1511 H HN 0.660 nan 8.280 nan 0.000 0.588 1512 Q N 0.136 119.831 119.800 -0.174 0.000 2.282 1512 Q HA 0.165 4.505 4.340 -0.000 0.000 0.206 1512 Q C 0.642 176.617 176.000 -0.043 0.000 0.878 1512 Q CA -0.085 55.665 55.803 -0.087 0.000 0.944 1512 Q CB 1.123 29.820 28.738 -0.068 0.000 1.100 1512 Q HN 0.308 nan 8.270 nan 0.000 0.509 1513 R N 0.263 120.740 120.500 -0.037 0.000 2.917 1513 R HA 0.294 4.634 4.340 -0.000 0.000 0.220 1513 R C -0.365 175.894 176.300 -0.068 0.000 1.485 1513 R CA -0.930 55.126 56.100 -0.073 0.000 1.037 1513 R CB 0.457 30.663 30.300 -0.156 0.000 1.929 1513 R HN -0.031 nan 8.270 nan 0.000 0.526 1514 E N 1.783 121.816 120.200 -0.277 0.000 2.442 1514 E HA -0.034 4.316 4.350 -0.000 0.000 0.262 1514 E C -1.846 174.340 176.600 -0.690 0.000 1.004 1514 E CA -0.790 55.364 56.400 -0.411 0.000 0.928 1514 E CB 0.103 29.454 29.700 -0.582 0.000 0.937 1514 E HN 0.245 nan 8.360 nan 0.000 0.446 1515 P HA -0.210 nan 4.420 nan 0.000 0.217 1515 P C 0.921 177.855 177.300 -0.611 0.000 1.151 1515 P CA 1.236 63.789 63.100 -0.912 0.000 0.849 1515 P CB -0.073 31.410 31.700 -0.361 0.000 0.787 1516 F N -0.685 119.092 119.950 -0.287 0.000 2.365 1516 F HA -0.002 4.521 4.527 -0.007 0.000 0.300 1516 F C 1.791 177.391 175.800 -0.333 0.000 1.090 1516 F CA 0.770 58.671 58.000 -0.164 0.000 1.408 1516 F CB -1.183 37.745 39.000 -0.120 0.000 1.060 1516 F HN -0.249 nan 8.300 nan 0.000 0.534 1517 R N -0.134 119.701 120.500 -1.108 0.000 2.276 1517 R HA -0.004 4.336 4.340 -0.000 0.000 0.203 1517 R C 1.672 177.660 176.300 -0.520 0.000 1.017 1517 R CA 0.867 56.332 56.100 -1.058 0.000 1.010 1517 R CB -0.717 29.064 30.300 -0.865 0.000 0.900 1517 R HN 0.575 nan 8.270 nan 0.000 0.469 1518 H N -0.678 118.000 119.070 -0.654 0.000 2.457 1518 H HA -0.010 4.547 4.556 0.001 0.000 0.294 1518 H C 0.119 175.049 175.328 -0.663 0.000 1.064 1518 H CA 0.233 55.857 56.048 -0.707 0.000 1.330 1518 H CB 0.226 29.543 29.762 -0.741 0.000 1.395 1518 H HN 0.229 nan 8.280 nan 0.000 0.541 1519 H N 0.107 119.202 119.070 0.040 0.000 2.458 1519 H HA 0.325 4.884 4.556 0.004 0.000 0.330 1519 H C -0.423 174.968 175.328 0.105 0.000 1.111 1519 H CA -0.376 55.694 56.048 0.035 0.000 1.245 1519 H CB 2.083 31.823 29.762 -0.036 0.000 1.456 1519 H HN -0.002 nan 8.280 nan 0.000 0.488 1520 S N 2.405 118.182 115.700 0.130 0.000 2.561 1520 S HA 0.202 4.672 4.470 -0.000 0.000 0.303 1520 S C 0.365 174.990 174.600 0.042 0.000 1.110 1520 S CA -0.620 57.641 58.200 0.102 0.000 1.034 1520 S CB 0.559 63.839 63.200 0.133 0.000 1.010 1520 S HN 0.529 nan 8.310 nan 0.000 0.482 1521 Y N 3.153 123.529 120.300 0.128 0.000 2.293 1521 Y HA -0.088 4.462 4.550 0.001 0.000 0.291 1521 Y C 2.313 178.258 175.900 0.075 0.000 1.137 1521 Y CA 1.200 59.356 58.100 0.093 0.000 1.202 1521 Y CB -0.028 38.478 38.460 0.077 0.000 0.990 1521 Y HN 0.588 nan 8.280 nan 0.000 0.537 1522 V N -1.243 118.804 119.914 0.220 0.000 2.427 1522 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 1522 V C 2.042 178.204 176.094 0.113 0.000 1.051 1522 V CA 2.017 64.402 62.300 0.141 0.000 1.048 1522 V CB -0.661 31.224 31.823 0.102 0.000 0.666 1522 V HN 0.315 nan 8.190 nan 0.000 0.456 1523 S N -0.448 115.324 115.700 0.120 0.000 2.500 1523 S HA -0.207 4.263 4.470 -0.000 0.000 0.239 1523 S C 1.842 176.494 174.600 0.087 0.000 0.989 1523 S CA 0.940 59.200 58.200 0.101 0.000 0.951 1523 S CB -0.286 62.981 63.200 0.113 0.000 0.759 1523 S HN 0.688 nan 8.310 nan 0.000 0.523 1524 Q N 0.094 119.954 119.800 0.100 0.000 2.369 1524 Q HA 0.014 4.354 4.340 -0.000 0.000 0.206 1524 Q C 2.183 178.227 176.000 0.073 0.000 0.963 1524 Q CA 0.815 56.672 55.803 0.090 0.000 0.894 1524 Q CB 0.020 28.829 28.738 0.119 0.000 0.965 1524 Q HN 0.232 nan 8.270 nan 0.000 0.475 1525 R N 0.378 120.920 120.500 0.071 0.000 2.310 1525 R HA 0.238 4.577 4.340 -0.000 0.000 0.199 1525 R C -0.138 176.188 176.300 0.043 0.000 0.891 1525 R CA 0.600 56.732 56.100 0.054 0.000 1.060 1525 R CB -0.021 30.311 30.300 0.053 0.000 1.188 1525 R HN 0.051 nan 8.270 nan 0.000 0.607 1526 A N 1.580 124.426 122.820 0.044 0.000 2.540 1526 A HA 0.058 4.377 4.320 -0.000 0.000 0.239 1526 A C 0.280 177.880 177.584 0.027 0.000 1.061 1526 A CA 0.317 52.372 52.037 0.030 0.000 0.758 1526 A CB 0.087 19.101 19.000 0.024 0.000 0.991 1526 A HN 0.464 nan 8.150 nan 0.000 0.502 1527 D N 1.894 122.305 120.400 0.019 0.000 2.084 1527 D HA -0.038 4.602 4.640 -0.000 0.000 0.194 1527 D C 1.049 177.358 176.300 0.015 0.000 0.990 1527 D CA 2.081 56.090 54.000 0.016 0.000 0.826 1527 D CB 0.034 40.841 40.800 0.012 0.000 0.971 1527 D HN 0.684 nan 8.370 nan 0.000 0.453 1528 G N -0.576 108.231 108.800 0.012 0.000 2.533 1528 G HA2 0.520 4.479 3.960 -0.000 0.000 0.304 1528 G HA3 0.520 4.479 3.960 -0.000 0.000 0.304 1528 G C -1.318 173.591 174.900 0.015 0.000 1.263 1528 G CA -0.354 44.753 45.100 0.012 0.000 0.964 1528 G HN -0.015 nan 8.290 nan 0.000 0.479 1529 V N 0.753 120.685 119.914 0.029 0.000 2.612 1529 V HA 0.470 4.590 4.120 -0.000 0.000 0.301 1529 V C -0.580 175.551 176.094 0.061 0.000 1.059 1529 V CA -0.677 61.648 62.300 0.043 0.000 0.886 1529 V CB 1.690 33.568 31.823 0.091 0.000 1.007 1529 V HN 0.607 nan 8.190 nan 0.000 0.426 1530 V N 3.701 123.644 119.914 0.049 0.000 2.417 1530 V HA 0.917 5.037 4.120 -0.000 0.000 0.291 1530 V C 0.203 176.361 176.094 0.106 0.000 1.024 1530 V CA -0.283 62.072 62.300 0.091 0.000 0.861 1530 V CB 1.713 33.605 31.823 0.115 0.000 0.985 1530 V HN 1.049 nan 8.190 nan 0.000 0.436 1531 A N 3.140 126.048 122.820 0.148 0.000 2.422 1531 A HA 0.778 5.097 4.320 -0.000 0.000 0.302 1531 A C 0.715 178.374 177.584 0.124 0.000 1.041 1531 A CA 0.018 52.158 52.037 0.171 0.000 0.708 1531 A CB 1.580 20.703 19.000 0.205 0.000 1.257 1531 A HN 2.003 nan 8.150 nan 0.000 0.414 1532 G N -0.086 108.774 108.800 0.100 0.000 2.143 1532 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.249 1532 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.249 1532 G C 0.618 175.559 174.900 0.069 0.000 0.981 1532 G CA 0.452 45.591 45.100 0.065 0.000 0.665 1532 G HN 1.278 nan 8.290 nan 0.000 0.528 1533 C N 1.362 120.712 119.300 0.083 0.000 2.589 1533 C HA 0.625 5.084 4.460 -0.000 0.000 0.307 1533 C C 1.946 176.944 174.990 0.013 0.000 1.328 1533 C CA 0.272 59.337 59.018 0.078 0.000 1.742 1533 C CB -1.464 26.369 27.740 0.154 0.000 2.037 1533 C HN 1.923 nan 8.230 nan 0.000 0.592 1534 G N 1.284 110.110 108.800 0.043 0.000 2.692 1534 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.248 1534 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.248 1534 G C 0.720 175.671 174.900 0.086 0.000 1.340 1534 G CA 0.315 45.450 45.100 0.058 0.000 0.896 1534 G HN 1.020 nan 8.290 nan 0.000 0.570 1535 V N -2.108 117.875 119.914 0.115 0.000 3.078 1535 V HA -0.011 4.108 4.120 -0.000 0.000 0.265 1535 V C 2.409 178.566 176.094 0.103 0.000 1.122 1535 V CA 2.817 65.239 62.300 0.204 0.000 1.141 1535 V CB -0.509 31.374 31.823 0.101 0.000 0.735 1535 V HN 0.845 nan 8.190 nan 0.000 0.498 1536 Q N 1.291 121.047 119.800 -0.074 0.000 2.234 1536 Q HA -0.099 4.240 4.340 -0.000 0.000 0.206 1536 Q C 2.173 177.828 176.000 -0.576 0.000 0.980 1536 Q CA 1.767 57.379 55.803 -0.317 0.000 0.869 1536 Q CB -0.594 27.895 28.738 -0.416 0.000 0.912 1536 Q HN 0.747 nan 8.270 nan 0.000 0.436 1537 G N -0.490 108.111 108.800 -0.332 0.000 2.450 1537 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.220 1537 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.220 1537 G C 0.756 175.561 174.900 -0.159 0.000 1.130 1537 G CA 0.843 45.785 45.100 -0.263 0.000 0.760 1537 G HN 0.419 nan 8.290 nan 0.000 0.557 1538 Y N 0.333 120.574 120.300 -0.099 0.000 2.224 1538 Y HA -0.087 4.463 4.550 0.000 0.000 0.289 1538 Y C 2.991 178.884 175.900 -0.011 0.000 1.146 1538 Y CA 0.871 58.959 58.100 -0.019 0.000 1.182 1538 Y CB -0.373 38.106 38.460 0.032 0.000 0.983 1538 Y HN 0.064 nan 8.280 nan 0.000 0.524 1539 V N -0.444 119.513 119.914 0.071 0.000 2.295 1539 V HA -0.311 3.808 4.120 -0.000 0.000 0.246 1539 V C 2.083 178.272 176.094 0.158 0.000 1.049 1539 V CA 1.812 64.146 62.300 0.057 0.000 1.024 1539 V CB -0.863 30.940 31.823 -0.034 0.000 0.648 1539 V HN 0.395 nan 8.190 nan 0.000 0.447 1540 F N 0.873 120.856 119.950 0.055 0.000 2.126 1540 F HA -0.148 4.378 4.527 -0.001 0.000 0.299 1540 F C 2.543 178.337 175.800 -0.009 0.000 1.096 1540 F CA 0.898 58.906 58.000 0.014 0.000 1.255 1540 F CB -0.902 38.102 39.000 0.007 0.000 0.997 1540 F HN 0.305 nan 8.300 nan 0.000 0.479 1541 G N 0.438 109.349 108.800 0.185 0.000 2.491 1541 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 1541 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 1541 G C 1.669 176.608 174.900 0.066 0.000 1.180 1541 G CA 1.274 46.423 45.100 0.081 0.000 0.774 1541 G HN 0.218 nan 8.290 nan 0.000 0.562 1542 V N 0.748 120.714 119.914 0.087 0.000 2.287 1542 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 1542 V C 2.681 178.747 176.094 -0.047 0.000 1.053 1542 V CA 2.341 64.674 62.300 0.055 0.000 1.027 1542 V CB -0.601 31.285 31.823 0.105 0.000 0.646 1542 V HN 0.487 nan 8.190 nan 0.000 0.447 1543 E N -0.333 119.829 120.200 -0.064 0.000 2.118 1543 E HA -0.286 4.063 4.350 -0.000 0.000 0.195 1543 E C 2.402 178.918 176.600 -0.140 0.000 0.992 1543 E CA 1.342 57.610 56.400 -0.220 0.000 0.804 1543 E CB -0.149 29.527 29.700 -0.039 0.000 0.741 1543 E HN 0.313 nan 8.360 nan 0.000 0.458 1544 R N 0.905 121.380 120.500 -0.041 0.000 2.073 1544 R HA -0.074 4.266 4.340 -0.000 0.000 0.229 1544 R C 2.014 178.294 176.300 -0.033 0.000 1.120 1544 R CA 1.014 57.094 56.100 -0.032 0.000 0.967 1544 R CB -0.346 29.952 30.300 -0.004 0.000 0.862 1544 R HN 0.106 nan 8.270 nan 0.000 0.436 1545 I N 0.810 121.366 120.570 -0.023 0.000 2.226 1545 I HA -0.157 4.013 4.170 -0.000 0.000 0.245 1545 I C 2.204 178.308 176.117 -0.021 0.000 1.100 1545 I CA 1.545 62.840 61.300 -0.008 0.000 1.374 1545 I CB -1.551 36.457 38.000 0.013 0.000 1.057 1545 I HN 0.250 nan 8.210 nan 0.000 0.413 1546 A N 1.049 123.832 122.820 -0.062 0.000 1.908 1546 A HA -0.182 4.137 4.320 -0.000 0.000 0.218 1546 A C 2.587 180.148 177.584 -0.039 0.000 1.181 1546 A CA 2.269 54.269 52.037 -0.063 0.000 0.627 1546 A CB -0.832 18.058 19.000 -0.185 0.000 0.818 1546 A HN 0.427 nan 8.150 nan 0.000 0.445 1547 A N -0.614 122.172 122.820 -0.057 0.000 1.902 1547 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 1547 A C 2.157 179.735 177.584 -0.011 0.000 1.181 1547 A CA 1.554 53.574 52.037 -0.028 0.000 0.623 1547 A CB -0.497 18.482 19.000 -0.035 0.000 0.818 1547 A HN 0.478 nan 8.150 nan 0.000 0.443 1548 L N -1.465 119.752 121.223 -0.010 0.000 2.209 1548 L HA 0.020 4.360 4.340 -0.000 0.000 0.207 1548 L C 2.661 179.535 176.870 0.006 0.000 1.094 1548 L CA 0.780 55.620 54.840 -0.001 0.000 0.790 1548 L CB -0.200 41.860 42.059 0.001 0.000 0.932 1548 L HN 0.399 nan 8.230 nan 0.000 0.447 1549 A N -0.154 122.671 122.820 0.009 0.000 2.275 1549 A HA 0.312 4.631 4.320 -0.000 0.000 0.212 1549 A C 1.228 178.822 177.584 0.017 0.000 1.201 1549 A CA 0.446 52.493 52.037 0.016 0.000 0.843 1549 A CB -0.503 18.510 19.000 0.021 0.000 0.873 1549 A HN 0.308 nan 8.150 nan 0.000 0.492 1550 G N 0.000 108.809 108.800 0.015 0.000 5.446 1550 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1550 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1550 G CA 0.000 45.111 45.100 0.019 0.000 0.502 1550 G HN 0.000 nan 8.290 nan 0.000 0.925