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 3d6t_1_B DATA FIRST_RESID 1336 DATA SEQUENCE KLXIVGNTGS GKTTLLXQLX XXXXXXXXXX XXXXGIDVKD WPXXXXXXXX DATA SEQUENCE XXLVLXVWDF AGREEFYSTH PHFXTQRALY LAVYDLSKGQ AEVDAXKPWL DATA SEQUENCE FNIKARASSS PVILVGTHLD VSDXXXXXXX XXKIXXXLLX XXGFPAIRDY DATA SEQUENCE HFVNATEESX XXXXLRKTII 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 1336 K HA 0.000 nan 4.320 nan 0.000 0.191 1336 K C 0.000 176.691 176.600 0.152 0.000 0.988 1336 K CA 0.000 56.377 56.287 0.149 0.000 0.838 1336 K CB 0.000 32.540 32.500 0.067 0.000 1.064 1340 V N 2.005 121.962 119.914 0.072 0.000 2.815 1340 V HA 1.145 5.261 4.120 -0.005 0.000 0.314 1340 V C 0.159 176.214 176.094 -0.066 0.000 1.064 1340 V CA -0.299 61.958 62.300 -0.071 0.000 0.952 1340 V CB 1.709 33.246 31.823 -0.477 0.000 1.020 1340 V HN 1.051 nan 8.190 nan 0.000 0.439 1341 G N 1.458 110.220 108.800 -0.063 0.000 2.352 1341 G HA2 0.169 4.125 3.960 -0.005 0.000 0.305 1341 G HA3 0.169 4.125 3.960 -0.005 0.000 0.305 1341 G C -1.427 173.476 174.900 0.005 0.000 1.537 1341 G CA -0.994 44.090 45.100 -0.027 0.000 0.959 1341 G HN 0.878 nan 8.290 nan 0.000 0.668 1342 N N 0.041 118.745 118.700 0.006 0.000 2.399 1342 N HA 0.324 5.060 4.740 -0.005 0.000 0.250 1342 N C 0.661 176.190 175.510 0.032 0.000 1.272 1342 N CA 0.234 53.297 53.050 0.021 0.000 0.928 1342 N CB 0.462 38.957 38.487 0.013 0.000 1.158 1342 N HN 0.553 nan 8.380 nan 0.000 0.463 1343 T N 0.331 114.908 114.554 0.039 0.000 2.934 1343 T HA 0.277 4.624 4.350 -0.005 0.000 0.306 1343 T C 1.349 176.065 174.700 0.026 0.000 1.042 1343 T CA 1.020 63.144 62.100 0.039 0.000 1.145 1343 T CB 0.313 69.205 68.868 0.040 0.000 0.982 1343 T HN 0.725 nan 8.240 nan 0.000 0.544 1344 G N 2.034 110.849 108.800 0.024 0.000 2.175 1344 G HA2 -0.313 3.644 3.960 -0.005 0.000 0.244 1344 G HA3 -0.313 3.644 3.960 -0.005 0.000 0.244 1344 G C 1.145 176.052 174.900 0.013 0.000 0.982 1344 G CA 0.358 45.467 45.100 0.016 0.000 0.641 1344 G HN 0.729 nan 8.290 nan 0.000 0.527 1345 S N -0.215 115.494 115.700 0.015 0.000 2.461 1345 S HA 0.382 4.848 4.470 -0.005 0.000 0.228 1345 S C 2.061 176.666 174.600 0.009 0.000 1.005 1345 S CA 1.488 59.695 58.200 0.011 0.000 0.942 1345 S CB 0.189 63.396 63.200 0.012 0.000 0.776 1345 S HN 2.212 nan 8.310 nan 0.000 0.514 1346 G N 1.022 109.828 108.800 0.010 0.000 2.198 1346 G HA2 -0.166 3.790 3.960 -0.005 0.000 0.156 1346 G HA3 -0.166 3.790 3.960 -0.005 0.000 0.156 1346 G C 0.699 175.601 174.900 0.003 0.000 1.012 1346 G CA 0.103 45.205 45.100 0.004 0.000 0.692 1346 G HN 0.366 nan 8.290 nan 0.000 0.492 1347 K N 0.194 120.602 120.400 0.013 0.000 1.978 1347 K HA -0.086 4.231 4.320 -0.005 0.000 0.214 1347 K C 2.585 179.184 176.600 -0.002 0.000 1.049 1347 K CA 2.074 58.372 56.287 0.018 0.000 0.939 1347 K CB -0.546 31.980 32.500 0.044 0.000 0.721 1347 K HN 0.291 nan 8.250 nan 0.000 0.441 1348 T N 1.022 115.573 114.554 -0.005 0.000 2.665 1348 T HA -0.178 4.169 4.350 -0.005 0.000 0.268 1348 T C 2.049 176.724 174.700 -0.042 0.000 1.035 1348 T CA 2.112 64.197 62.100 -0.027 0.000 1.151 1348 T CB -0.606 68.250 68.868 -0.020 0.000 0.862 1348 T HN 0.300 nan 8.240 nan 0.000 0.438 1349 T N 2.114 116.650 114.554 -0.031 0.000 2.746 1349 T HA -0.023 4.323 4.350 -0.005 0.000 0.267 1349 T C 1.889 176.559 174.700 -0.049 0.000 1.039 1349 T CA 0.753 62.830 62.100 -0.038 0.000 1.142 1349 T CB -0.499 68.354 68.868 -0.024 0.000 0.866 1349 T HN 0.089 nan 8.240 nan 0.000 0.444 1350 L N 0.739 121.937 121.223 -0.040 0.000 1.990 1350 L HA 0.070 4.407 4.340 -0.005 0.000 0.213 1350 L C 1.122 177.934 176.870 -0.096 0.000 1.072 1350 L CA 1.384 56.196 54.840 -0.048 0.000 0.755 1350 L CB -0.909 41.136 42.059 -0.023 0.000 0.889 1350 L HN 0.265 nan 8.230 nan 0.000 0.432 1371 I N 1.123 121.720 120.570 0.045 0.000 2.569 1371 I HA 0.492 4.658 4.170 -0.005 0.000 0.290 1371 I C -1.856 174.178 176.117 -0.139 0.000 1.088 1371 I CA -0.861 60.412 61.300 -0.044 0.000 1.047 1371 I CB 2.662 40.684 38.000 0.036 0.000 1.237 1371 I HN -0.058 nan 8.210 nan 0.000 0.421 1372 D N 5.501 125.773 120.400 -0.214 0.000 2.469 1372 D HA 0.436 5.073 4.640 -0.005 0.000 0.251 1372 D C -1.245 174.866 176.300 -0.315 0.000 1.173 1372 D CA -0.235 53.636 54.000 -0.215 0.000 0.882 1372 D CB 1.733 42.451 40.800 -0.135 0.000 1.129 1372 D HN 0.154 nan 8.370 nan 0.000 0.549 1373 V N 4.637 124.293 119.914 -0.430 0.000 2.350 1373 V HA 0.445 4.562 4.120 -0.005 0.000 0.276 1373 V C 0.458 176.346 176.094 -0.342 0.000 1.028 1373 V CA -0.511 61.423 62.300 -0.610 0.000 0.860 1373 V CB 0.988 32.235 31.823 -0.960 0.000 0.990 1373 V HN 0.358 nan 8.190 nan 0.000 0.453 1374 K N 2.562 122.827 120.400 -0.225 0.000 2.352 1374 K HA 0.612 4.928 4.320 -0.005 0.000 0.240 1374 K C -1.288 175.297 176.600 -0.025 0.000 1.017 1374 K CA -0.976 55.246 56.287 -0.108 0.000 0.851 1374 K CB 2.038 34.489 32.500 -0.082 0.000 1.261 1374 K HN 0.577 nan 8.250 nan 0.000 0.451 1375 D N 0.538 120.954 120.400 0.027 0.000 2.303 1375 D HA 0.193 4.830 4.640 -0.005 0.000 0.236 1375 D C -1.593 174.823 176.300 0.193 0.000 1.068 1375 D CA -0.287 53.772 54.000 0.098 0.000 0.830 1375 D CB 0.684 41.523 40.800 0.064 0.000 1.109 1375 D HN 0.245 nan 8.370 nan 0.000 0.496 1376 W N 6.914 128.219 121.300 0.009 0.000 2.282 1376 W HA 0.434 5.090 4.660 -0.006 0.000 0.322 1376 W C -2.687 173.840 176.519 0.014 0.000 1.011 1376 W CA -2.929 54.422 57.345 0.011 0.000 1.392 1376 W CB 0.109 29.580 29.460 0.019 0.000 1.215 1376 W HN 0.327 nan 8.180 nan 0.000 0.394 1389 V N 0.668 120.542 119.914 -0.066 0.000 2.350 1389 V HA 0.526 4.643 4.120 -0.005 0.000 0.276 1389 V C -0.023 176.066 176.094 -0.010 0.000 1.028 1389 V CA -0.526 61.736 62.300 -0.063 0.000 0.860 1389 V CB 1.014 32.833 31.823 -0.007 0.000 0.990 1389 V HN 0.583 nan 8.190 nan 0.000 0.453 1393 W N 2.767 124.054 121.300 -0.021 0.000 2.329 1393 W HA 0.687 5.343 4.660 -0.007 0.000 0.312 1393 W C -0.117 176.224 176.519 -0.297 0.000 1.054 1393 W CA -0.428 56.797 57.345 -0.200 0.000 1.245 1393 W CB 1.399 30.747 29.460 -0.188 0.000 1.255 1393 W HN 0.603 nan 8.180 nan 0.000 0.436 1394 D N 2.894 123.186 120.400 -0.178 0.000 2.344 1394 D HA 0.381 5.017 4.640 -0.005 0.000 0.239 1394 D C -1.346 174.835 176.300 -0.197 0.000 1.064 1394 D CA -0.542 53.398 54.000 -0.099 0.000 0.829 1394 D CB 0.547 41.313 40.800 -0.056 0.000 1.129 1394 D HN -0.025 nan 8.370 nan 0.000 0.506 1395 F N 2.183 122.229 119.950 0.160 0.000 2.420 1395 F HA 0.486 5.009 4.527 -0.006 0.000 0.342 1395 F C 1.459 177.323 175.800 0.107 0.000 1.113 1395 F CA -0.817 57.284 58.000 0.169 0.000 1.059 1395 F CB 1.786 40.922 39.000 0.226 0.000 1.128 1395 F HN 0.502 nan 8.300 nan 0.000 0.475 1396 A N 2.653 125.630 122.820 0.262 0.000 1.877 1396 A HA 0.373 4.690 4.320 -0.005 0.000 0.216 1396 A C 1.267 178.948 177.584 0.162 0.000 1.186 1396 A CA 1.747 53.882 52.037 0.163 0.000 0.620 1396 A CB -0.786 18.294 19.000 0.134 0.000 0.822 1396 A HN 0.933 nan 8.150 nan 0.000 0.443 1397 G N -2.888 106.033 108.800 0.202 0.000 2.588 1397 G HA2 0.373 4.330 3.960 -0.005 0.000 0.281 1397 G HA3 0.373 4.330 3.960 -0.005 0.000 0.281 1397 G C 0.302 175.299 174.900 0.163 0.000 1.223 1397 G CA 0.299 45.486 45.100 0.146 0.000 0.871 1397 G HN 0.174 nan 8.290 nan 0.000 0.492 1398 R N 0.185 120.757 120.500 0.120 0.000 2.073 1398 R HA 0.004 4.341 4.340 -0.005 0.000 0.234 1398 R C 2.178 178.594 176.300 0.193 0.000 1.134 1398 R CA 2.491 58.674 56.100 0.138 0.000 0.952 1398 R CB -0.582 29.762 30.300 0.073 0.000 0.850 1398 R HN 0.476 nan 8.270 nan 0.000 0.433 1399 E N 0.543 120.837 120.200 0.158 0.000 2.085 1399 E HA -0.193 4.154 4.350 -0.005 0.000 0.194 1399 E C 1.883 178.633 176.600 0.250 0.000 0.994 1399 E CA 1.541 58.052 56.400 0.186 0.000 0.801 1399 E CB -0.119 29.656 29.700 0.125 0.000 0.743 1399 E HN 0.449 nan 8.360 nan 0.000 0.453 1400 E N -0.093 120.259 120.200 0.253 0.000 2.152 1400 E HA -0.089 4.258 4.350 -0.005 0.000 0.192 1400 E C 1.624 178.414 176.600 0.316 0.000 0.983 1400 E CA 0.388 56.977 56.400 0.314 0.000 0.818 1400 E CB -0.279 29.658 29.700 0.395 0.000 0.758 1400 E HN 0.187 nan 8.360 nan 0.000 0.467 1401 F N -0.425 119.524 119.950 -0.001 0.000 2.234 1401 F HA -0.114 4.410 4.527 -0.005 0.000 0.296 1401 F C 2.030 177.828 175.800 -0.003 0.000 1.089 1401 F CA 0.827 58.618 58.000 -0.348 0.000 1.343 1401 F CB -0.274 38.438 39.000 -0.479 0.000 1.040 1401 F HN 0.055 nan 8.300 nan 0.000 0.498 1402 Y N 1.284 121.583 120.300 -0.002 0.000 2.181 1402 Y HA -0.205 4.343 4.550 -0.005 0.000 0.288 1402 Y C 2.772 178.801 175.900 0.214 0.000 1.146 1402 Y CA 1.733 59.869 58.100 0.061 0.000 1.164 1402 Y CB -1.033 37.514 38.460 0.145 0.000 0.982 1402 Y HN 0.170 nan 8.280 nan 0.000 0.515 1403 S N -1.507 114.272 115.700 0.131 0.000 2.493 1403 S HA -0.156 4.311 4.470 -0.005 0.000 0.243 1403 S C 1.518 176.216 174.600 0.164 0.000 0.991 1403 S CA 1.292 59.542 58.200 0.083 0.000 0.957 1403 S CB -1.213 62.029 63.200 0.071 0.000 0.756 1403 S HN 0.634 nan 8.310 nan 0.000 0.521 1404 T N -1.568 113.014 114.554 0.045 0.000 3.215 1404 T HA 0.219 4.566 4.350 -0.005 0.000 0.271 1404 T C 0.364 174.967 174.700 -0.161 0.000 1.012 1404 T CA -0.714 61.383 62.100 -0.005 0.000 0.899 1404 T CB -0.515 68.360 68.868 0.012 0.000 1.089 1404 T HN 0.541 nan 8.240 nan 0.000 0.552 1405 H N 2.469 121.363 119.070 -0.293 0.000 2.929 1405 H HA 0.095 4.648 4.556 -0.006 0.000 0.358 1405 H C -1.787 173.372 175.328 -0.283 0.000 1.111 1405 H CA -0.784 55.029 56.048 -0.393 0.000 1.409 1405 H CB 1.312 30.738 29.762 -0.560 0.000 1.373 1405 H HN 0.004 nan 8.280 nan 0.000 0.610 1406 P HA -0.131 nan 4.420 nan 0.000 0.218 1406 P C 1.212 178.482 177.300 -0.049 0.000 1.148 1406 P CA 1.380 64.338 63.100 -0.237 0.000 0.822 1406 P CB 0.008 31.537 31.700 -0.285 0.000 0.784 1407 H N -0.833 118.249 119.070 0.020 0.000 2.319 1407 H HA -0.101 4.452 4.556 -0.005 0.000 0.299 1407 H C 0.692 175.953 175.328 -0.111 0.000 1.092 1407 H CA 1.140 57.119 56.048 -0.115 0.000 1.302 1407 H CB -0.897 28.646 29.762 -0.366 0.000 1.373 1407 H HN -0.080 nan 8.280 nan 0.000 0.497 1411 Q N 0.272 120.016 119.800 -0.094 0.000 2.280 1411 Q HA 0.424 4.760 4.340 -0.005 0.000 0.228 1411 Q C 0.910 176.858 176.000 -0.087 0.000 0.857 1411 Q CA 0.094 55.812 55.803 -0.142 0.000 0.939 1411 Q CB 0.742 29.217 28.738 -0.438 0.000 1.114 1411 Q HN 0.234 nan 8.270 nan 0.000 0.514 1412 R N 0.018 120.488 120.500 -0.050 0.000 2.816 1412 R HA 0.522 4.858 4.340 -0.005 0.000 0.382 1412 R C -1.018 175.253 176.300 -0.047 0.000 1.140 1412 R CA -0.107 55.979 56.100 -0.024 0.000 1.050 1412 R CB 0.885 31.180 30.300 -0.007 0.000 1.396 1412 R HN -0.018 nan 8.270 nan 0.000 0.583 1413 A N 1.322 124.110 122.820 -0.054 0.000 2.303 1413 A HA 0.568 4.885 4.320 -0.005 0.000 0.320 1413 A C -0.711 176.783 177.584 -0.150 0.000 1.192 1413 A CA -0.651 51.273 52.037 -0.188 0.000 0.821 1413 A CB 0.985 19.774 19.000 -0.352 0.000 1.188 1413 A HN 0.333 nan 8.150 nan 0.000 0.492 1414 L N 2.772 123.888 121.223 -0.179 0.000 2.296 1414 L HA 0.709 5.045 4.340 -0.005 0.000 0.286 1414 L C -1.551 175.257 176.870 -0.104 0.000 1.023 1414 L CA -0.206 54.601 54.840 -0.056 0.000 0.812 1414 L CB 0.685 42.728 42.059 -0.026 0.000 1.223 1414 L HN 0.612 nan 8.230 nan 0.000 0.421 1415 Y N 4.952 125.261 120.300 0.015 0.000 2.360 1415 Y HA 0.547 5.093 4.550 -0.006 0.000 0.337 1415 Y C -0.377 175.513 175.900 -0.016 0.000 1.039 1415 Y CA -0.635 57.469 58.100 0.007 0.000 1.109 1415 Y CB 1.756 40.233 38.460 0.029 0.000 1.201 1415 Y HN 0.430 nan 8.280 nan 0.000 0.458 1416 L N 3.699 124.978 121.223 0.093 0.000 2.265 1416 L HA 0.581 4.918 4.340 -0.005 0.000 0.289 1416 L C -0.120 176.747 176.870 -0.004 0.000 1.033 1416 L CA -0.817 54.037 54.840 0.023 0.000 0.814 1416 L CB 1.045 43.082 42.059 -0.037 0.000 1.203 1416 L HN 0.723 nan 8.230 nan 0.000 0.423 1417 A N 4.946 127.759 122.820 -0.012 0.000 2.316 1417 A HA 0.576 4.893 4.320 -0.005 0.000 0.311 1417 A C -0.304 177.243 177.584 -0.062 0.000 1.339 1417 A CA -0.364 51.615 52.037 -0.097 0.000 0.960 1417 A CB 0.338 19.298 19.000 -0.067 0.000 1.152 1417 A HN 0.428 nan 8.150 nan 0.000 0.547 1418 V N 4.365 124.198 119.914 -0.135 0.000 2.435 1418 V HA 0.549 4.665 4.120 -0.005 0.000 0.290 1418 V C -0.528 175.547 176.094 -0.031 0.000 1.030 1418 V CA -0.321 61.921 62.300 -0.097 0.000 0.881 1418 V CB 0.658 32.406 31.823 -0.126 0.000 0.983 1418 V HN 0.823 nan 8.190 nan 0.000 0.445 1419 Y N 1.138 121.374 120.300 -0.106 0.000 2.545 1419 Y HA 0.762 5.306 4.550 -0.010 0.000 0.348 1419 Y C -0.744 175.133 175.900 -0.040 0.000 1.002 1419 Y CA -1.973 56.079 58.100 -0.081 0.000 1.039 1419 Y CB 1.377 39.793 38.460 -0.073 0.000 1.271 1419 Y HN 0.552 nan 8.280 nan 0.000 0.467 1420 D N 2.664 123.077 120.400 0.022 0.000 2.347 1420 D HA 0.105 4.742 4.640 -0.005 0.000 0.235 1420 D C -0.046 176.247 176.300 -0.012 0.000 1.149 1420 D CA -0.296 53.632 54.000 -0.120 0.000 0.850 1420 D CB 1.458 42.076 40.800 -0.303 0.000 1.061 1420 D HN 0.774 nan 8.370 nan 0.000 0.487 1421 L N 3.479 124.705 121.223 0.005 0.000 2.591 1421 L HA 0.107 4.444 4.340 -0.005 0.000 0.228 1421 L C 1.470 178.413 176.870 0.121 0.000 1.133 1421 L CA 0.901 55.832 54.840 0.152 0.000 0.880 1421 L CB -0.150 42.007 42.059 0.163 0.000 1.033 1421 L HN 0.463 nan 8.230 nan 0.000 0.450 1422 S N -2.764 112.962 115.700 0.043 0.000 2.524 1422 S HA 0.095 4.562 4.470 -0.005 0.000 0.215 1422 S C 1.610 176.218 174.600 0.014 0.000 0.986 1422 S CA -0.372 57.851 58.200 0.039 0.000 0.911 1422 S CB -0.204 63.027 63.200 0.051 0.000 0.805 1422 S HN 0.407 nan 8.310 nan 0.000 0.501 1423 K N 1.225 121.625 120.400 -0.000 0.000 2.228 1423 K HA 0.304 4.621 4.320 -0.005 0.000 0.202 1423 K C 1.346 177.966 176.600 0.033 0.000 1.051 1423 K CA 0.771 57.063 56.287 0.009 0.000 0.960 1423 K CB -0.177 32.324 32.500 0.001 0.000 0.743 1423 K HN 0.574 nan 8.250 nan 0.000 0.458 1424 G N 0.987 109.821 108.800 0.058 0.000 2.295 1424 G HA2 -0.185 3.772 3.960 -0.005 0.000 0.195 1424 G HA3 -0.185 3.772 3.960 -0.005 0.000 0.195 1424 G C -0.998 173.940 174.900 0.064 0.000 1.269 1424 G CA -0.675 44.460 45.100 0.059 0.000 1.170 1424 G HN 0.160 nan 8.290 nan 0.000 0.511 1425 Q N 0.295 120.117 119.800 0.037 0.000 2.225 1425 Q HA 0.578 4.915 4.340 -0.005 0.000 0.259 1425 Q C 1.156 177.157 176.000 0.003 0.000 0.872 1425 Q CA 0.427 56.240 55.803 0.017 0.000 1.042 1425 Q CB 1.015 29.762 28.738 0.014 0.000 1.142 1425 Q HN 0.908 nan 8.270 nan 0.000 0.463 1426 A N -0.100 122.726 122.820 0.010 0.000 2.508 1426 A HA 0.127 4.444 4.320 -0.005 0.000 0.250 1426 A C 1.271 178.861 177.584 0.009 0.000 1.208 1426 A CA -0.111 51.931 52.037 0.008 0.000 0.960 1426 A CB 0.590 19.600 19.000 0.016 0.000 1.099 1426 A HN 0.091 nan 8.150 nan 0.000 0.542 1427 E N 0.020 120.228 120.200 0.012 0.000 2.460 1427 E HA 0.049 4.396 4.350 -0.005 0.000 0.200 1427 E C 1.207 177.758 176.600 -0.082 0.000 1.011 1427 E CA 0.617 57.028 56.400 0.019 0.000 0.912 1427 E CB 0.513 30.262 29.700 0.080 0.000 0.953 1427 E HN 0.397 nan 8.360 nan 0.000 0.494 1428 V N 0.512 120.315 119.914 -0.185 0.000 3.380 1428 V HA -0.083 4.034 4.120 -0.005 0.000 0.268 1428 V C 1.495 177.470 176.094 -0.197 0.000 1.168 1428 V CA 1.406 63.484 62.300 -0.369 0.000 1.156 1428 V CB -0.335 31.268 31.823 -0.367 0.000 0.785 1428 V HN 0.045 nan 8.190 nan 0.000 0.487 1429 D N -0.118 120.227 120.400 -0.091 0.000 2.455 1429 D HA 0.312 4.949 4.640 -0.005 0.000 0.228 1429 D C 1.383 177.679 176.300 -0.006 0.000 1.070 1429 D CA 0.703 54.678 54.000 -0.041 0.000 0.881 1429 D CB 0.268 41.060 40.800 -0.014 0.000 1.087 1429 D HN 0.415 nan 8.370 nan 0.000 0.498 1433 P HA -0.125 nan 4.420 nan 0.000 0.216 1433 P C 0.749 177.990 177.300 -0.098 0.000 1.150 1433 P CA 1.114 64.152 63.100 -0.104 0.000 0.837 1433 P CB -0.052 31.588 31.700 -0.099 0.000 0.786 1434 W N -0.462 120.788 121.300 -0.085 0.000 2.358 1434 W HA -0.080 4.576 4.660 -0.007 0.000 0.303 1434 W C 2.227 178.699 176.519 -0.078 0.000 1.208 1434 W CA 0.681 57.993 57.345 -0.056 0.000 1.274 1434 W CB -1.001 28.429 29.460 -0.050 0.000 1.138 1434 W HN -0.144 nan 8.180 nan 0.000 0.515 1435 L N -1.421 119.903 121.223 0.169 0.000 2.141 1435 L HA -0.169 4.168 4.340 -0.005 0.000 0.209 1435 L C 2.150 179.111 176.870 0.151 0.000 1.094 1435 L CA 1.158 56.070 54.840 0.120 0.000 0.763 1435 L CB -0.888 41.284 42.059 0.187 0.000 0.908 1435 L HN 0.023 nan 8.230 nan 0.000 0.437 1436 F N -0.052 119.929 119.950 0.052 0.000 2.186 1436 F HA -0.171 4.351 4.527 -0.008 0.000 0.299 1436 F C 2.379 178.143 175.800 -0.059 0.000 1.090 1436 F CA 0.304 58.261 58.000 -0.072 0.000 1.307 1436 F CB -0.284 38.637 39.000 -0.131 0.000 1.019 1436 F HN 0.191 nan 8.300 nan 0.000 0.489 1437 N N 1.090 119.869 118.700 0.131 0.000 2.106 1437 N HA -0.116 4.620 4.740 -0.005 0.000 0.188 1437 N C 1.873 177.397 175.510 0.022 0.000 1.029 1437 N CA 1.104 54.181 53.050 0.044 0.000 0.848 1437 N CB -0.616 37.858 38.487 -0.021 0.000 1.007 1437 N HN 0.239 nan 8.380 nan 0.000 0.423 1438 I N 1.191 121.751 120.570 -0.016 0.000 2.290 1438 I HA -0.297 3.869 4.170 -0.005 0.000 0.253 1438 I C 2.427 178.485 176.117 -0.099 0.000 1.112 1438 I CA 1.256 62.430 61.300 -0.210 0.000 1.377 1438 I CB -0.108 37.656 38.000 -0.394 0.000 1.060 1438 I HN 0.134 nan 8.210 nan 0.000 0.428 1439 K N 1.151 121.558 120.400 0.011 0.000 2.166 1439 K HA 0.022 4.339 4.320 -0.005 0.000 0.201 1439 K C 2.126 178.742 176.600 0.027 0.000 1.052 1439 K CA 1.139 57.450 56.287 0.040 0.000 0.969 1439 K CB 0.047 32.603 32.500 0.093 0.000 0.761 1439 K HN 0.238 nan 8.250 nan 0.000 0.459 1440 A N 2.210 125.044 122.820 0.023 0.000 1.865 1440 A HA -0.176 4.141 4.320 -0.005 0.000 0.217 1440 A C 2.205 179.800 177.584 0.019 0.000 1.191 1440 A CA 1.472 53.514 52.037 0.009 0.000 0.623 1440 A CB -0.535 18.467 19.000 0.003 0.000 0.826 1440 A HN 0.343 nan 8.150 nan 0.000 0.444 1441 R N -0.556 119.962 120.500 0.031 0.000 2.113 1441 R HA -0.005 4.332 4.340 -0.005 0.000 0.244 1441 R C 0.583 176.918 176.300 0.058 0.000 1.142 1441 R CA 1.231 57.363 56.100 0.053 0.000 0.953 1441 R CB -0.437 29.921 30.300 0.095 0.000 0.860 1441 R HN 0.562 nan 8.270 nan 0.000 0.438 1442 A N -0.543 122.313 122.820 0.060 0.000 2.512 1442 A HA 0.282 4.598 4.320 -0.005 0.000 0.294 1442 A C 0.289 177.908 177.584 0.058 0.000 1.054 1442 A CA -0.548 51.527 52.037 0.064 0.000 0.756 1442 A CB 1.471 20.521 19.000 0.084 0.000 1.293 1442 A HN 0.151 nan 8.150 nan 0.000 0.395 1443 S N 0.522 116.252 115.700 0.050 0.000 2.528 1443 S HA -0.042 4.424 4.470 -0.005 0.000 0.219 1443 S C 1.354 175.991 174.600 0.061 0.000 0.985 1443 S CA 1.131 59.361 58.200 0.049 0.000 0.914 1443 S CB -0.293 62.928 63.200 0.035 0.000 0.776 1443 S HN 1.541 nan 8.310 nan 0.000 0.526 1444 S N 1.808 117.547 115.700 0.064 0.000 2.593 1444 S HA 0.150 4.616 4.470 -0.005 0.000 0.217 1444 S C 0.749 175.399 174.600 0.083 0.000 0.966 1444 S CA -0.143 58.098 58.200 0.068 0.000 0.914 1444 S CB -0.618 62.620 63.200 0.063 0.000 0.776 1444 S HN 0.592 nan 8.310 nan 0.000 0.523 1445 S N 2.843 118.602 115.700 0.099 0.000 2.523 1445 S HA 0.533 5.000 4.470 -0.005 0.000 0.275 1445 S C -2.789 171.901 174.600 0.150 0.000 1.281 1445 S CA -1.471 56.816 58.200 0.145 0.000 1.050 1445 S CB 0.500 63.833 63.200 0.221 0.000 0.937 1445 S HN 0.163 nan 8.310 nan 0.000 0.492 1446 P HA 0.467 nan 4.420 nan 0.000 0.278 1446 P C -1.033 176.369 177.300 0.171 0.000 1.238 1446 P CA -0.622 62.558 63.100 0.133 0.000 0.794 1446 P CB 0.952 32.715 31.700 0.104 0.000 0.955 1447 V N 3.907 123.894 119.914 0.123 0.000 2.709 1447 V HA 0.424 4.541 4.120 -0.005 0.000 0.308 1447 V C 0.006 176.154 176.094 0.091 0.000 1.062 1447 V CA -0.547 61.824 62.300 0.118 0.000 0.901 1447 V CB 2.109 33.972 31.823 0.067 0.000 1.003 1447 V HN 0.382 nan 8.190 nan 0.000 0.425 1448 I N 5.285 125.908 120.570 0.088 0.000 2.420 1448 I HA 0.396 4.563 4.170 -0.005 0.000 0.282 1448 I C -0.594 175.567 176.117 0.072 0.000 1.019 1448 I CA -0.426 60.926 61.300 0.086 0.000 1.130 1448 I CB 1.578 39.617 38.000 0.065 0.000 1.262 1448 I HN 0.359 nan 8.210 nan 0.000 0.454 1449 L N 6.903 128.182 121.223 0.094 0.000 2.360 1449 L HA 0.347 4.684 4.340 -0.005 0.000 0.276 1449 L C -0.016 176.897 176.870 0.072 0.000 1.121 1449 L CA -0.299 54.601 54.840 0.101 0.000 0.845 1449 L CB 1.263 43.391 42.059 0.115 0.000 1.143 1449 L HN 0.411 nan 8.230 nan 0.000 0.452 1450 V N 3.239 123.151 119.914 -0.003 0.000 2.443 1450 V HA 0.739 4.856 4.120 -0.005 0.000 0.293 1450 V C 0.137 175.925 176.094 -0.510 0.000 1.021 1450 V CA -0.236 61.950 62.300 -0.190 0.000 0.848 1450 V CB 1.520 33.249 31.823 -0.156 0.000 0.998 1450 V HN 0.711 nan 8.190 nan 0.000 0.424 1451 G N 4.702 113.003 108.800 -0.831 0.000 2.339 1451 G HA2 0.559 4.516 3.960 -0.005 0.000 0.287 1451 G HA3 0.559 4.516 3.960 -0.005 0.000 0.287 1451 G C 0.134 174.790 174.900 -0.408 0.000 1.163 1451 G CA 0.303 44.694 45.100 -1.182 0.000 0.872 1451 G HN 1.206 nan 8.290 nan 0.000 0.464 1452 T N -0.952 113.447 114.554 -0.258 0.000 2.889 1452 T HA 0.428 4.774 4.350 -0.005 0.000 0.278 1452 T C 0.322 175.117 174.700 0.159 0.000 0.995 1452 T CA -0.565 61.524 62.100 -0.018 0.000 0.966 1452 T CB 0.775 69.665 68.868 0.038 0.000 1.237 1452 T HN 0.737 nan 8.240 nan 0.000 0.591 1453 H N -1.166 117.880 119.070 -0.041 0.000 2.819 1453 H HA -0.100 4.452 4.556 -0.007 0.000 0.315 1453 H C 0.823 176.157 175.328 0.009 0.000 1.242 1453 H CA 0.526 56.567 56.048 -0.012 0.000 1.157 1453 H CB -2.074 27.684 29.762 -0.005 0.000 1.451 1453 H HN 0.541 nan 8.280 nan 0.000 0.430 1454 L N 0.426 121.705 121.223 0.093 0.000 1.976 1454 L HA -0.192 4.145 4.340 -0.005 0.000 0.209 1454 L C 2.324 179.222 176.870 0.048 0.000 1.071 1454 L CA 2.294 57.181 54.840 0.078 0.000 0.746 1454 L CB -0.261 41.840 42.059 0.071 0.000 0.890 1454 L HN 0.584 nan 8.230 nan 0.000 0.432 1455 D N 0.062 120.475 120.400 0.022 0.000 2.220 1455 D HA -0.211 4.426 4.640 -0.005 0.000 0.198 1455 D C 1.312 177.627 176.300 0.024 0.000 1.001 1455 D CA 1.894 55.899 54.000 0.009 0.000 0.875 1455 D CB -0.778 40.013 40.800 -0.015 0.000 0.921 1455 D HN 0.398 nan 8.370 nan 0.000 0.454 1456 V N -2.081 117.865 119.914 0.054 0.000 3.099 1456 V HA 0.400 4.517 4.120 -0.005 0.000 0.356 1456 V C 0.038 176.173 176.094 0.068 0.000 1.364 1456 V CA -0.154 62.186 62.300 0.066 0.000 1.229 1456 V CB -0.637 31.247 31.823 0.101 0.000 1.227 1456 V HN 0.280 nan 8.190 nan 0.000 0.493 1457 S N -1.310 114.423 115.700 0.055 0.000 2.548 1457 S HA 0.586 5.053 4.470 -0.005 0.000 0.286 1457 S C -0.500 174.116 174.600 0.026 0.000 1.098 1457 S CA -0.496 57.733 58.200 0.048 0.000 0.930 1457 S CB 2.056 65.297 63.200 0.068 0.000 1.070 1457 S HN 0.496 nan 8.310 nan 0.000 0.480 1479 F N 2.590 122.665 119.950 0.207 0.000 2.432 1479 F HA 0.664 5.196 4.527 0.008 0.000 0.329 1479 F C -1.508 174.350 175.800 0.096 0.000 1.076 1479 F CA -2.362 55.753 58.000 0.191 0.000 1.018 1479 F CB 1.592 40.669 39.000 0.128 0.000 1.201 1479 F HN -0.127 nan 8.300 nan 0.000 0.489 1480 P HA 0.262 nan 4.420 nan 0.000 0.279 1480 P C -1.324 176.051 177.300 0.125 0.000 1.282 1480 P CA -0.605 62.587 63.100 0.154 0.000 0.788 1480 P CB 0.429 32.186 31.700 0.095 0.000 1.139 1481 A N 1.028 123.904 122.820 0.094 0.000 2.545 1481 A HA 0.244 4.560 4.320 -0.005 0.000 0.297 1481 A C 0.608 178.233 177.584 0.069 0.000 1.340 1481 A CA -0.337 51.747 52.037 0.078 0.000 1.016 1481 A CB -1.607 17.436 19.000 0.071 0.000 1.122 1481 A HN 0.395 nan 8.150 nan 0.000 0.537 1482 I N 3.134 123.735 120.570 0.052 0.000 2.389 1482 I HA 0.062 4.229 4.170 -0.005 0.000 0.295 1482 I C 1.575 177.723 176.117 0.052 0.000 1.117 1482 I CA -0.254 61.067 61.300 0.035 0.000 1.317 1482 I CB 0.529 38.515 38.000 -0.023 0.000 1.431 1482 I HN 0.755 nan 8.210 nan 0.000 0.521 1483 R N 3.445 123.987 120.500 0.069 0.000 2.070 1483 R HA -0.081 4.256 4.340 -0.005 0.000 0.233 1483 R C 0.326 176.678 176.300 0.087 0.000 1.137 1483 R CA 1.604 57.748 56.100 0.075 0.000 0.945 1483 R CB 0.016 30.362 30.300 0.078 0.000 0.845 1483 R HN 0.798 nan 8.270 nan 0.000 0.430 1484 D N -4.248 116.220 120.400 0.114 0.000 2.946 1484 D HA 0.218 4.855 4.640 -0.005 0.000 0.337 1484 D C -1.852 174.572 176.300 0.207 0.000 1.332 1484 D CA -0.553 53.524 54.000 0.129 0.000 0.935 1484 D CB 0.744 41.576 40.800 0.053 0.000 1.440 1484 D HN -0.060 nan 8.370 nan 0.000 0.540 1485 Y N -0.783 119.448 120.300 -0.115 0.000 2.424 1485 Y HA 0.668 5.221 4.550 0.005 0.000 0.323 1485 Y C -1.878 173.844 175.900 -0.297 0.000 1.174 1485 Y CA -0.791 57.234 58.100 -0.125 0.000 1.060 1485 Y CB 0.382 38.761 38.460 -0.135 0.000 1.314 1485 Y HN 0.388 nan 8.280 nan 0.000 0.439 1486 H N 2.992 121.767 119.070 -0.492 0.000 2.771 1486 H HA 0.728 5.288 4.556 0.006 0.000 0.367 1486 H C -1.746 173.207 175.328 -0.625 0.000 1.172 1486 H CA -1.289 54.482 56.048 -0.462 0.000 1.186 1486 H CB 1.797 31.413 29.762 -0.243 0.000 1.790 1486 H HN 0.630 nan 8.280 nan 0.000 0.556 1487 F N 1.627 121.573 119.950 -0.007 0.000 2.430 1487 F HA 0.355 4.867 4.527 -0.024 0.000 0.362 1487 F C -0.130 175.657 175.800 -0.022 0.000 1.103 1487 F CA -0.829 57.160 58.000 -0.017 0.000 1.045 1487 F CB 1.029 40.026 39.000 -0.005 0.000 1.276 1487 F HN 0.306 nan 8.300 nan 0.000 0.444 1488 V N 0.831 120.782 119.914 0.061 0.000 3.093 1488 V HA 0.581 4.697 4.120 -0.005 0.000 0.320 1488 V C -0.715 175.385 176.094 0.011 0.000 1.093 1488 V CA -0.805 61.507 62.300 0.020 0.000 1.016 1488 V CB 2.086 33.885 31.823 -0.039 0.000 1.096 1488 V HN 0.774 nan 8.190 nan 0.000 0.452 1489 N N 1.421 120.113 118.700 -0.014 0.000 2.564 1489 N HA 0.595 5.332 4.740 -0.005 0.000 0.248 1489 N C 0.528 175.999 175.510 -0.064 0.000 0.986 1489 N CA -0.053 52.972 53.050 -0.041 0.000 0.921 1489 N CB 1.699 40.166 38.487 -0.033 0.000 1.136 1489 N HN 1.055 nan 8.380 nan 0.000 0.509 1490 A N 2.588 125.353 122.820 -0.091 0.000 2.235 1490 A HA 0.021 4.338 4.320 -0.005 0.000 0.208 1490 A C 1.522 179.056 177.584 -0.084 0.000 1.172 1490 A CA 0.686 52.671 52.037 -0.086 0.000 0.786 1490 A CB -0.082 18.866 19.000 -0.086 0.000 0.804 1490 A HN 0.652 nan 8.150 nan 0.000 0.479 1491 T N -0.122 114.379 114.554 -0.088 0.000 3.015 1491 T HA 0.094 4.441 4.350 -0.005 0.000 0.250 1491 T C 0.491 175.156 174.700 -0.057 0.000 1.057 1491 T CA 0.678 62.730 62.100 -0.079 0.000 1.066 1491 T CB -0.014 68.794 68.868 -0.100 0.000 0.959 1491 T HN 0.830 nan 8.240 nan 0.000 0.488 1492 E N 0.825 120.995 120.200 -0.050 0.000 2.393 1492 E HA 0.386 4.732 4.350 -0.005 0.000 0.273 1492 E C -1.368 175.210 176.600 -0.036 0.000 0.918 1492 E CA -0.867 55.509 56.400 -0.039 0.000 0.773 1492 E CB 1.518 31.197 29.700 -0.034 0.000 1.275 1492 E HN 0.199 nan 8.360 nan 0.000 0.451 1493 E N 0.927 121.109 120.200 -0.031 0.000 2.418 1493 E HA 0.248 4.595 4.350 -0.005 0.000 0.261 1493 E C -0.489 176.096 176.600 -0.024 0.000 1.070 1493 E CA 0.203 56.585 56.400 -0.029 0.000 0.931 1493 E CB 0.825 30.510 29.700 -0.025 0.000 0.954 1493 E HN 0.467 nan 8.360 nan 0.000 0.439 1501 R N 0.703 121.110 120.500 -0.155 0.000 2.159 1501 R HA -0.140 4.196 4.340 -0.005 0.000 0.237 1501 R C 1.601 177.859 176.300 -0.069 0.000 1.131 1501 R CA 2.095 58.134 56.100 -0.102 0.000 0.982 1501 R CB -0.020 30.235 30.300 -0.073 0.000 0.868 1501 R HN 0.305 nan 8.270 nan 0.000 0.453 1502 K N -1.074 119.296 120.400 -0.050 0.000 2.242 1502 K HA 0.142 4.459 4.320 -0.005 0.000 0.200 1502 K C 1.692 178.284 176.600 -0.014 0.000 1.050 1502 K CA 1.362 57.636 56.287 -0.023 0.000 0.981 1502 K CB 0.023 32.519 32.500 -0.006 0.000 0.795 1502 K HN 0.088 nan 8.250 nan 0.000 0.477 1503 T N 1.028 115.577 114.554 -0.008 0.000 2.897 1503 T HA -0.048 4.298 4.350 -0.005 0.000 0.271 1503 T C 0.637 175.337 174.700 -0.001 0.000 1.084 1503 T CA 0.681 62.801 62.100 0.033 0.000 1.123 1503 T CB -0.251 68.700 68.868 0.138 0.000 0.865 1503 T HN 0.088 nan 8.240 nan 0.000 0.496 1504 I N 2.811 123.355 120.570 -0.044 0.000 2.501 1504 I HA 0.050 4.217 4.170 -0.005 0.000 0.305 1504 I C -0.343 175.763 176.117 -0.019 0.000 1.197 1504 I CA 0.193 61.469 61.300 -0.040 0.000 1.793 1504 I CB -0.456 37.505 38.000 -0.066 0.000 1.521 1504 I HN 0.116 nan 8.210 nan 0.000 0.843 1505 I N 0.000 120.569 120.570 -0.002 0.000 2.984 1505 I HA 0.000 4.167 4.170 -0.005 0.000 0.288 1505 I CA 0.000 61.302 61.300 0.003 0.000 1.566 1505 I CB 0.000 38.004 38.000 0.007 0.000 1.214 1505 I HN 0.000 nan 8.210 nan 0.000 0.494