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 1nlx_1_F DATA FIRST_RESID 1404 DATA SEQUENCE ATTEEQKLIE DVNASFRAAM ATTANVPPAD KYKTFEAAFT VSSKRNLADA DATA SEQUENCE VSKAPQLVPK LDEVYNAAYN AADHAAPEDK YEAFVLHFSE ALRIIAGTPE DATA SEQUENCE VHAV 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 1404 A HA 0.000 nan 4.320 nan 0.000 0.244 1404 A C 0.000 177.587 177.584 0.005 0.000 1.274 1404 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1404 A CB 0.000 19.003 19.000 0.004 0.000 0.831 1405 T N 1.280 115.836 114.554 0.004 0.000 3.088 1405 T HA 0.099 4.448 4.350 -0.001 0.000 0.259 1405 T C 1.534 176.237 174.700 0.005 0.000 1.122 1405 T CA 1.814 63.916 62.100 0.003 0.000 1.095 1405 T CB -0.297 68.571 68.868 0.001 0.000 0.930 1405 T HN 0.613 nan 8.240 nan 0.000 0.508 1406 T N 1.632 116.190 114.554 0.007 0.000 2.812 1406 T HA -0.053 4.297 4.350 -0.001 0.000 0.264 1406 T C 1.921 176.629 174.700 0.013 0.000 1.042 1406 T CA 0.871 62.978 62.100 0.010 0.000 1.140 1406 T CB -0.150 68.725 68.868 0.010 0.000 0.870 1406 T HN 0.215 nan 8.240 nan 0.000 0.445 1407 E N 1.478 121.685 120.200 0.013 0.000 2.085 1407 E HA -0.141 4.208 4.350 -0.001 0.000 0.194 1407 E C 2.124 178.735 176.600 0.017 0.000 0.994 1407 E CA 1.324 57.733 56.400 0.016 0.000 0.801 1407 E CB -0.225 29.484 29.700 0.014 0.000 0.743 1407 E HN 0.613 nan 8.360 nan 0.000 0.453 1408 E N -0.298 119.910 120.200 0.012 0.000 2.051 1408 E HA -0.234 4.116 4.350 -0.001 0.000 0.192 1408 E C 2.114 178.721 176.600 0.012 0.000 0.991 1408 E CA 1.216 57.622 56.400 0.009 0.000 0.799 1408 E CB -0.003 29.698 29.700 0.001 0.000 0.748 1408 E HN 0.341 nan 8.360 nan 0.000 0.449 1409 Q N 0.407 120.215 119.800 0.012 0.000 2.030 1409 Q HA -0.237 4.103 4.340 -0.001 0.000 0.204 1409 Q C 2.267 178.283 176.000 0.028 0.000 0.986 1409 Q CA 1.752 57.565 55.803 0.016 0.000 0.843 1409 Q CB -0.212 28.535 28.738 0.015 0.000 0.904 1409 Q HN 0.114 nan 8.270 nan 0.000 0.420 1410 K N 0.873 121.291 120.400 0.029 0.000 2.044 1410 K HA -0.186 4.134 4.320 -0.001 0.000 0.210 1410 K C 2.039 178.669 176.600 0.050 0.000 1.049 1410 K CA 1.181 57.491 56.287 0.038 0.000 0.927 1410 K CB -0.148 32.372 32.500 0.033 0.000 0.713 1410 K HN 0.151 nan 8.250 nan 0.000 0.443 1411 L N 0.946 122.196 121.223 0.046 0.000 2.083 1411 L HA -0.201 4.138 4.340 -0.001 0.000 0.209 1411 L C 2.352 179.267 176.870 0.073 0.000 1.083 1411 L CA 0.621 55.496 54.840 0.058 0.000 0.752 1411 L CB -0.374 41.713 42.059 0.047 0.000 0.899 1411 L HN 0.270 nan 8.230 nan 0.000 0.433 1412 I N -0.344 120.259 120.570 0.054 0.000 2.226 1412 I HA -0.215 3.955 4.170 -0.001 0.000 0.245 1412 I C 2.560 178.735 176.117 0.096 0.000 1.100 1412 I CA 1.244 62.578 61.300 0.057 0.000 1.374 1412 I CB -1.090 36.923 38.000 0.022 0.000 1.057 1412 I HN 0.315 nan 8.210 nan 0.000 0.413 1413 E N 1.169 121.421 120.200 0.086 0.000 2.058 1413 E HA -0.207 4.142 4.350 -0.001 0.000 0.194 1413 E C 1.789 178.469 176.600 0.134 0.000 0.997 1413 E CA 1.256 57.716 56.400 0.101 0.000 0.801 1413 E CB -0.442 29.304 29.700 0.076 0.000 0.746 1413 E HN 0.487 nan 8.360 nan 0.000 0.450 1414 D N 0.630 121.105 120.400 0.125 0.000 2.092 1414 D HA -0.119 4.521 4.640 -0.001 0.000 0.193 1414 D C 2.222 178.649 176.300 0.212 0.000 0.994 1414 D CA 0.875 54.961 54.000 0.143 0.000 0.828 1414 D CB -0.428 40.441 40.800 0.115 0.000 0.963 1414 D HN -0.001 nan 8.370 nan 0.000 0.450 1415 V N 1.365 121.423 119.914 0.240 0.000 2.252 1415 V HA -0.306 3.814 4.120 -0.001 0.000 0.249 1415 V C 2.258 178.644 176.094 0.487 0.000 1.056 1415 V CA 2.045 64.570 62.300 0.374 0.000 1.022 1415 V CB -0.683 31.346 31.823 0.343 0.000 0.641 1415 V HN 0.163 nan 8.190 nan 0.000 0.445 1416 N N 0.178 119.112 118.700 0.390 0.000 2.104 1416 N HA -0.163 4.576 4.740 -0.001 0.000 0.190 1416 N C 1.720 177.482 175.510 0.420 0.000 1.024 1416 N CA 1.673 54.998 53.050 0.458 0.000 0.853 1416 N CB -0.349 38.322 38.487 0.307 0.000 1.008 1416 N HN 0.446 nan 8.380 nan 0.000 0.424 1417 A N -0.387 122.607 122.820 0.291 0.000 1.883 1417 A HA -0.129 4.191 4.320 -0.001 0.000 0.217 1417 A C 2.360 180.093 177.584 0.248 0.000 1.186 1417 A CA 2.066 54.234 52.037 0.219 0.000 0.624 1417 A CB -1.016 18.080 19.000 0.160 0.000 0.822 1417 A HN 0.378 nan 8.150 nan 0.000 0.444 1418 S N -0.949 114.940 115.700 0.315 0.000 2.368 1418 S HA -0.143 4.327 4.470 -0.001 0.000 0.225 1418 S C 1.676 176.563 174.600 0.479 0.000 1.030 1418 S CA 1.491 59.899 58.200 0.347 0.000 0.999 1418 S CB -0.543 62.871 63.200 0.356 0.000 0.844 1418 S HN 0.636 nan 8.310 nan 0.000 0.459 1419 F N 2.877 123.062 119.950 0.391 0.000 2.069 1419 F HA -0.086 4.441 4.527 -0.000 0.000 0.298 1419 F C 2.359 178.237 175.800 0.130 0.000 1.113 1419 F CA 1.496 59.574 58.000 0.129 0.000 1.214 1419 F CB -0.584 38.490 39.000 0.124 0.000 0.978 1419 F HN -0.043 nan 8.300 nan 0.000 0.474 1420 R N 0.719 121.197 120.500 -0.036 0.000 2.096 1420 R HA -0.059 4.280 4.340 -0.001 0.000 0.235 1420 R C 2.348 178.608 176.300 -0.067 0.000 1.127 1420 R CA 1.513 57.504 56.100 -0.183 0.000 0.968 1420 R CB -1.197 29.099 30.300 -0.005 0.000 0.861 1420 R HN 0.426 nan 8.270 nan 0.000 0.440 1421 A N -0.152 122.694 122.820 0.043 0.000 1.873 1421 A HA -0.036 4.283 4.320 -0.001 0.000 0.215 1421 A C 2.314 179.930 177.584 0.054 0.000 1.186 1421 A CA 1.695 53.763 52.037 0.052 0.000 0.616 1421 A CB -0.997 18.050 19.000 0.079 0.000 0.823 1421 A HN 0.405 nan 8.150 nan 0.000 0.442 1422 A N -0.593 122.284 122.820 0.095 0.000 1.902 1422 A HA -0.152 4.168 4.320 -0.001 0.000 0.217 1422 A C 2.265 179.975 177.584 0.210 0.000 1.181 1422 A CA 1.841 53.934 52.037 0.094 0.000 0.623 1422 A CB -0.575 18.429 19.000 0.006 0.000 0.818 1422 A HN 0.527 nan 8.150 nan 0.000 0.443 1423 M N -0.619 119.084 119.600 0.172 0.000 2.106 1423 M HA -0.231 4.248 4.480 -0.001 0.000 0.259 1423 M C 2.533 178.877 176.300 0.072 0.000 1.068 1423 M CA 1.557 56.926 55.300 0.116 0.000 1.100 1423 M CB -0.478 31.996 32.600 -0.209 0.000 1.351 1423 M HN 0.520 nan 8.290 nan 0.000 0.404 1424 A N -0.341 122.490 122.820 0.019 0.000 1.940 1424 A HA -0.172 4.148 4.320 -0.001 0.000 0.219 1424 A C 2.073 179.662 177.584 0.007 0.000 1.176 1424 A CA 2.252 54.293 52.037 0.007 0.000 0.631 1424 A CB -1.199 17.802 19.000 0.003 0.000 0.814 1424 A HN 0.482 nan 8.150 nan 0.000 0.446 1425 T N -0.837 113.727 114.554 0.017 0.000 2.897 1425 T HA -0.108 4.242 4.350 -0.001 0.000 0.271 1425 T C 1.751 176.436 174.700 -0.026 0.000 1.084 1425 T CA 1.814 63.911 62.100 -0.004 0.000 1.123 1425 T CB -0.362 68.501 68.868 -0.008 0.000 0.865 1425 T HN 0.508 nan 8.240 nan 0.000 0.496 1426 T N 0.934 115.470 114.554 -0.030 0.000 3.148 1426 T HA 0.300 4.650 4.350 -0.001 0.000 0.253 1426 T C 2.058 176.705 174.700 -0.089 0.000 1.134 1426 T CA 0.565 62.599 62.100 -0.111 0.000 1.051 1426 T CB -0.378 68.342 68.868 -0.247 0.000 0.959 1426 T HN 0.399 nan 8.240 nan 0.000 0.525 1427 A N 2.228 125.022 122.820 -0.044 0.000 1.896 1427 A HA -0.226 4.094 4.320 -0.001 0.000 0.220 1427 A C 1.953 179.516 177.584 -0.035 0.000 1.206 1427 A CA 2.462 54.480 52.037 -0.031 0.000 0.647 1427 A CB -0.624 18.365 19.000 -0.019 0.000 0.828 1427 A HN 0.682 nan 8.150 nan 0.000 0.455 1428 N N -1.359 117.318 118.700 -0.037 0.000 2.220 1428 N HA 0.222 4.962 4.740 -0.001 0.000 0.195 1428 N C 0.137 175.623 175.510 -0.040 0.000 1.123 1428 N CA 0.359 53.389 53.050 -0.033 0.000 0.874 1428 N CB 0.766 39.237 38.487 -0.026 0.000 0.995 1428 N HN 0.450 nan 8.380 nan 0.000 0.498 1429 V N 0.369 120.249 119.914 -0.056 0.000 2.740 1429 V HA 0.319 4.439 4.120 -0.001 0.000 0.303 1429 V C -2.258 173.801 176.094 -0.059 0.000 1.054 1429 V CA -1.860 60.404 62.300 -0.059 0.000 1.106 1429 V CB 0.449 32.225 31.823 -0.078 0.000 0.957 1429 V HN -0.021 nan 8.190 nan 0.000 0.486 1430 P HA 0.277 nan 4.420 nan 0.000 0.275 1430 P C -2.298 174.978 177.300 -0.040 0.000 1.227 1430 P CA -1.528 61.552 63.100 -0.034 0.000 0.781 1430 P CB 0.682 32.369 31.700 -0.022 0.000 0.906 1431 P HA -0.324 nan 4.420 nan 0.000 0.226 1431 P C 1.460 178.753 177.300 -0.012 0.000 1.154 1431 P CA 2.927 66.013 63.100 -0.023 0.000 0.918 1431 P CB -0.516 31.184 31.700 0.000 0.000 0.790 1432 A N -1.420 121.398 122.820 -0.004 0.000 2.131 1432 A HA -0.198 4.121 4.320 -0.001 0.000 0.220 1432 A C 1.617 179.207 177.584 0.010 0.000 1.158 1432 A CA 2.108 54.151 52.037 0.010 0.000 0.665 1432 A CB -0.833 18.172 19.000 0.007 0.000 0.795 1432 A HN 0.172 nan 8.150 nan 0.000 0.460 1433 D N -1.429 118.961 120.400 -0.017 0.000 2.454 1433 D HA 0.075 4.715 4.640 -0.001 0.000 0.214 1433 D C 1.569 177.831 176.300 -0.064 0.000 1.088 1433 D CA 0.244 54.227 54.000 -0.029 0.000 0.855 1433 D CB -0.129 40.647 40.800 -0.040 0.000 1.025 1433 D HN 0.360 nan 8.370 nan 0.000 0.502 1434 K N 0.373 120.702 120.400 -0.119 0.000 2.107 1434 K HA -0.240 4.079 4.320 -0.001 0.000 0.211 1434 K C 1.938 178.382 176.600 -0.259 0.000 1.049 1434 K CA 1.325 57.433 56.287 -0.299 0.000 0.927 1434 K CB -0.220 31.990 32.500 -0.484 0.000 0.714 1434 K HN 0.141 nan 8.250 nan 0.000 0.452 1435 Y N 2.360 122.558 120.300 -0.169 0.000 2.133 1435 Y HA -0.250 4.299 4.550 -0.001 0.000 0.287 1435 Y C 2.225 178.165 175.900 0.068 0.000 1.134 1435 Y CA 1.902 60.021 58.100 0.033 0.000 1.133 1435 Y CB -0.361 38.156 38.460 0.095 0.000 0.987 1435 Y HN 0.054 nan 8.280 nan 0.000 0.502 1436 K N -1.329 118.969 120.400 -0.170 0.000 2.063 1436 K HA -0.158 4.162 4.320 -0.001 0.000 0.208 1436 K C 1.859 178.339 176.600 -0.200 0.000 1.048 1436 K CA 2.090 58.227 56.287 -0.251 0.000 0.928 1436 K CB -1.003 31.429 32.500 -0.114 0.000 0.713 1436 K HN 0.201 nan 8.250 nan 0.000 0.442 1437 T N 1.253 115.730 114.554 -0.128 0.000 2.652 1437 T HA -0.193 4.157 4.350 -0.001 0.000 0.267 1437 T C 1.444 176.073 174.700 -0.119 0.000 1.039 1437 T CA 1.711 63.744 62.100 -0.112 0.000 1.153 1437 T CB -0.499 68.311 68.868 -0.096 0.000 0.863 1437 T HN 0.397 nan 8.240 nan 0.000 0.428 1438 F N 2.116 121.942 119.950 -0.208 0.000 2.095 1438 F HA -0.107 4.419 4.527 -0.001 0.000 0.298 1438 F C 2.485 178.190 175.800 -0.158 0.000 1.104 1438 F CA 1.591 59.502 58.000 -0.149 0.000 1.232 1438 F CB -0.381 38.593 39.000 -0.044 0.000 0.987 1438 F HN 0.073 nan 8.300 nan 0.000 0.475 1439 E N 0.584 120.483 120.200 -0.502 0.000 2.070 1439 E HA -0.277 4.073 4.350 -0.001 0.000 0.197 1439 E C 2.329 178.694 176.600 -0.392 0.000 1.004 1439 E CA 1.382 57.452 56.400 -0.551 0.000 0.805 1439 E CB -0.498 28.886 29.700 -0.526 0.000 0.744 1439 E HN 0.523 nan 8.360 nan 0.000 0.451 1440 A N 1.198 123.843 122.820 -0.292 0.000 1.858 1440 A HA -0.133 4.187 4.320 -0.001 0.000 0.216 1440 A C 2.417 179.876 177.584 -0.207 0.000 1.190 1440 A CA 2.262 54.175 52.037 -0.206 0.000 0.617 1440 A CB -0.758 18.150 19.000 -0.153 0.000 0.827 1440 A HN 0.359 nan 8.150 nan 0.000 0.443 1441 A N -1.505 121.182 122.820 -0.222 0.000 1.902 1441 A HA -0.054 4.265 4.320 -0.001 0.000 0.217 1441 A C 2.052 179.538 177.584 -0.163 0.000 1.181 1441 A CA 1.727 53.663 52.037 -0.167 0.000 0.623 1441 A CB -0.684 18.236 19.000 -0.132 0.000 0.818 1441 A HN 0.624 nan 8.150 nan 0.000 0.443 1442 F N 1.333 120.966 119.950 -0.529 0.000 2.206 1442 F HA -0.072 4.455 4.527 -0.001 0.000 0.298 1442 F C 2.451 178.059 175.800 -0.320 0.000 1.090 1442 F CA 1.918 59.626 58.000 -0.488 0.000 1.323 1442 F CB -0.816 37.638 39.000 -0.909 0.000 1.028 1442 F HN 0.200 nan 8.300 nan 0.000 0.492 1443 T N 0.150 114.488 114.554 -0.358 0.000 2.759 1443 T HA -0.161 4.189 4.350 -0.001 0.000 0.269 1443 T C 2.210 176.716 174.700 -0.324 0.000 1.042 1443 T CA 1.537 63.413 62.100 -0.373 0.000 1.140 1443 T CB -0.608 68.120 68.868 -0.233 0.000 0.864 1443 T HN 0.089 nan 8.240 nan 0.000 0.455 1444 V N 2.311 122.083 119.914 -0.236 0.000 2.216 1444 V HA -0.202 3.918 4.120 -0.001 0.000 0.243 1444 V C 2.777 178.765 176.094 -0.177 0.000 1.044 1444 V CA 2.195 64.393 62.300 -0.170 0.000 0.995 1444 V CB -1.203 30.550 31.823 -0.117 0.000 0.633 1444 V HN 0.634 nan 8.190 nan 0.000 0.446 1445 S N -0.104 115.501 115.700 -0.160 0.000 2.419 1445 S HA -0.229 4.241 4.470 -0.001 0.000 0.235 1445 S C 1.994 176.488 174.600 -0.176 0.000 1.019 1445 S CA 1.739 59.873 58.200 -0.111 0.000 0.982 1445 S CB -0.683 62.509 63.200 -0.014 0.000 0.789 1445 S HN 0.490 nan 8.310 nan 0.000 0.490 1446 S N 2.315 117.767 115.700 -0.413 0.000 2.356 1446 S HA -0.080 4.389 4.470 -0.001 0.000 0.223 1446 S C 1.910 176.376 174.600 -0.224 0.000 1.032 1446 S CA 1.378 59.295 58.200 -0.472 0.000 1.005 1446 S CB -0.320 62.270 63.200 -1.018 0.000 0.867 1446 S HN 0.613 nan 8.310 nan 0.000 0.449 1447 K N 0.869 121.137 120.400 -0.220 0.000 2.074 1447 K HA -0.145 4.175 4.320 -0.001 0.000 0.209 1447 K C 2.417 178.983 176.600 -0.055 0.000 1.048 1447 K CA 1.187 57.402 56.287 -0.120 0.000 0.926 1447 K CB -0.198 32.232 32.500 -0.116 0.000 0.713 1447 K HN 0.217 nan 8.250 nan 0.000 0.444 1448 R N 1.441 121.910 120.500 -0.052 0.000 2.080 1448 R HA -0.154 4.186 4.340 -0.001 0.000 0.236 1448 R C 1.799 178.107 176.300 0.014 0.000 1.137 1448 R CA 2.047 58.138 56.100 -0.015 0.000 0.943 1448 R CB -0.268 30.026 30.300 -0.010 0.000 0.846 1448 R HN 0.306 nan 8.270 nan 0.000 0.431 1449 N N 0.172 118.891 118.700 0.032 0.000 2.061 1449 N HA -0.220 4.519 4.740 -0.001 0.000 0.193 1449 N C 1.781 177.343 175.510 0.087 0.000 1.030 1449 N CA 1.217 54.315 53.050 0.080 0.000 0.856 1449 N CB -0.160 38.412 38.487 0.141 0.000 1.023 1449 N HN 0.093 nan 8.380 nan 0.000 0.424 1450 L N 1.213 122.491 121.223 0.091 0.000 2.083 1450 L HA -0.095 4.244 4.340 -0.001 0.000 0.209 1450 L C 2.213 179.115 176.870 0.054 0.000 1.083 1450 L CA 1.357 56.255 54.840 0.098 0.000 0.752 1450 L CB -0.707 41.415 42.059 0.105 0.000 0.899 1450 L HN 0.121 nan 8.230 nan 0.000 0.433 1451 A N -0.996 121.842 122.820 0.031 0.000 1.902 1451 A HA -0.231 4.089 4.320 -0.001 0.000 0.217 1451 A C 1.975 179.574 177.584 0.024 0.000 1.181 1451 A CA 1.885 53.934 52.037 0.020 0.000 0.623 1451 A CB -0.844 18.160 19.000 0.007 0.000 0.818 1451 A HN 0.477 nan 8.150 nan 0.000 0.443 1452 D N 0.005 120.423 120.400 0.029 0.000 2.123 1452 D HA -0.041 4.599 4.640 -0.001 0.000 0.196 1452 D C 2.204 178.523 176.300 0.031 0.000 0.992 1452 D CA 1.559 55.577 54.000 0.030 0.000 0.833 1452 D CB -0.246 40.576 40.800 0.037 0.000 0.954 1452 D HN 0.437 nan 8.370 nan 0.000 0.455 1453 A N 0.209 123.052 122.820 0.039 0.000 1.877 1453 A HA -0.149 4.170 4.320 -0.001 0.000 0.216 1453 A C 2.407 180.006 177.584 0.025 0.000 1.186 1453 A CA 1.237 53.294 52.037 0.034 0.000 0.620 1453 A CB -0.864 18.161 19.000 0.043 0.000 0.822 1453 A HN 0.145 nan 8.150 nan 0.000 0.443 1454 V N 0.989 120.918 119.914 0.026 0.000 2.453 1454 V HA -0.259 3.861 4.120 -0.001 0.000 0.252 1454 V C 2.747 178.849 176.094 0.015 0.000 1.068 1454 V CA 2.440 64.751 62.300 0.019 0.000 1.070 1454 V CB -0.776 31.058 31.823 0.018 0.000 0.664 1454 V HN 0.824 nan 8.190 nan 0.000 0.461 1455 S N -1.881 113.828 115.700 0.015 0.000 2.497 1455 S HA 0.110 4.580 4.470 -0.001 0.000 0.218 1455 S C 1.707 176.314 174.600 0.012 0.000 1.023 1455 S CA -0.272 57.935 58.200 0.012 0.000 0.913 1455 S CB 0.118 63.325 63.200 0.011 0.000 0.800 1455 S HN 0.459 nan 8.310 nan 0.000 0.505 1456 K N 1.645 122.054 120.400 0.015 0.000 2.276 1456 K HA 0.435 4.755 4.320 -0.001 0.000 0.198 1456 K C 0.422 177.029 176.600 0.013 0.000 1.052 1456 K CA 0.849 57.145 56.287 0.015 0.000 0.984 1456 K CB 0.476 32.987 32.500 0.018 0.000 0.836 1456 K HN 0.393 nan 8.250 nan 0.000 0.490 1457 A N 2.397 125.225 122.820 0.014 0.000 3.307 1457 A HA 0.264 4.584 4.320 -0.001 0.000 0.289 1457 A C -2.206 175.383 177.584 0.009 0.000 1.138 1457 A CA -0.850 51.193 52.037 0.010 0.000 0.860 1457 A CB 0.737 19.743 19.000 0.010 0.000 1.318 1457 A HN -0.152 nan 8.150 nan 0.000 0.551 1458 P HA -0.275 nan 4.420 nan 0.000 0.216 1458 P C 0.996 178.299 177.300 0.004 0.000 1.150 1458 P CA 1.759 64.863 63.100 0.008 0.000 0.843 1458 P CB 0.195 31.899 31.700 0.007 0.000 0.787 1459 Q N -0.180 119.621 119.800 0.001 0.000 2.297 1459 Q HA -0.114 4.226 4.340 -0.001 0.000 0.208 1459 Q C 2.113 178.108 176.000 -0.009 0.000 0.981 1459 Q CA 0.938 56.739 55.803 -0.004 0.000 0.876 1459 Q CB -1.683 27.051 28.738 -0.005 0.000 0.921 1459 Q HN 0.258 nan 8.270 nan 0.000 0.446 1460 L N -0.372 120.847 121.223 -0.007 0.000 2.395 1460 L HA 0.018 4.358 4.340 -0.001 0.000 0.218 1460 L C 1.645 178.506 176.870 -0.016 0.000 1.130 1460 L CA 0.736 55.567 54.840 -0.015 0.000 0.826 1460 L CB -0.085 41.968 42.059 -0.009 0.000 0.941 1460 L HN 0.074 nan 8.230 nan 0.000 0.451 1461 V N 1.766 121.680 119.914 -0.000 0.000 2.233 1461 V HA -0.192 3.928 4.120 -0.001 0.000 0.247 1461 V C -0.115 175.980 176.094 0.002 0.000 1.050 1461 V CA 2.420 64.727 62.300 0.011 0.000 1.010 1461 V CB -2.025 29.811 31.823 0.022 0.000 0.637 1461 V HN 0.419 nan 8.190 nan 0.000 0.444 1462 P HA -0.189 nan 4.420 nan 0.000 0.218 1462 P C 1.387 178.670 177.300 -0.029 0.000 1.148 1462 P CA 1.590 64.687 63.100 -0.006 0.000 0.822 1462 P CB -0.029 31.668 31.700 -0.005 0.000 0.784 1463 K N -0.829 119.543 120.400 -0.046 0.000 2.025 1463 K HA -0.092 4.228 4.320 -0.001 0.000 0.207 1463 K C 2.235 178.757 176.600 -0.130 0.000 1.049 1463 K CA 0.869 57.110 56.287 -0.077 0.000 0.933 1463 K CB -0.711 31.743 32.500 -0.076 0.000 0.714 1463 K HN 0.018 nan 8.250 nan 0.000 0.438 1464 L N 2.013 123.152 121.223 -0.140 0.000 2.042 1464 L HA -0.213 4.127 4.340 -0.001 0.000 0.210 1464 L C 1.723 178.412 176.870 -0.301 0.000 1.076 1464 L CA 1.821 56.500 54.840 -0.269 0.000 0.749 1464 L CB -0.610 41.353 42.059 -0.160 0.000 0.893 1464 L HN 0.184 nan 8.230 nan 0.000 0.432 1465 D N -0.882 119.481 120.400 -0.062 0.000 2.182 1465 D HA -0.182 4.458 4.640 -0.001 0.000 0.201 1465 D C 2.132 178.451 176.300 0.032 0.000 0.986 1465 D CA 0.691 54.735 54.000 0.072 0.000 0.847 1465 D CB 0.162 41.010 40.800 0.080 0.000 0.942 1465 D HN 0.335 nan 8.370 nan 0.000 0.467 1466 E N 0.481 120.653 120.200 -0.046 0.000 2.047 1466 E HA -0.117 4.233 4.350 -0.001 0.000 0.191 1466 E C 2.425 178.983 176.600 -0.070 0.000 0.987 1466 E CA 0.689 57.065 56.400 -0.042 0.000 0.799 1466 E CB -0.082 29.581 29.700 -0.062 0.000 0.752 1466 E HN 0.288 nan 8.360 nan 0.000 0.449 1467 V N -1.103 118.692 119.914 -0.199 0.000 2.295 1467 V HA -0.262 3.857 4.120 -0.001 0.000 0.246 1467 V C 2.181 178.246 176.094 -0.048 0.000 1.049 1467 V CA 1.602 63.739 62.300 -0.272 0.000 1.024 1467 V CB -1.458 30.014 31.823 -0.586 0.000 0.648 1467 V HN 0.207 nan 8.190 nan 0.000 0.447 1468 Y N 1.682 122.093 120.300 0.185 0.000 2.097 1468 Y HA -0.202 4.348 4.550 -0.000 0.000 0.282 1468 Y C 2.974 179.026 175.900 0.254 0.000 1.152 1468 Y CA 1.769 60.085 58.100 0.360 0.000 1.136 1468 Y CB -0.592 38.073 38.460 0.342 0.000 0.975 1468 Y HN 0.309 nan 8.280 nan 0.000 0.498 1469 N N 0.381 119.270 118.700 0.315 0.000 2.069 1469 N HA -0.204 4.535 4.740 -0.001 0.000 0.191 1469 N C 1.986 177.606 175.510 0.183 0.000 1.031 1469 N CA 1.328 54.522 53.050 0.239 0.000 0.852 1469 N CB -0.820 37.755 38.487 0.147 0.000 1.018 1469 N HN 0.389 nan 8.380 nan 0.000 0.423 1470 A N 1.299 124.174 122.820 0.090 0.000 1.859 1470 A HA -0.119 4.201 4.320 -0.001 0.000 0.217 1470 A C 2.444 180.016 177.584 -0.020 0.000 1.198 1470 A CA 2.601 54.653 52.037 0.024 0.000 0.629 1470 A CB -1.133 17.856 19.000 -0.018 0.000 0.830 1470 A HN 0.362 nan 8.150 nan 0.000 0.446 1471 A N -1.866 120.910 122.820 -0.073 0.000 1.858 1471 A HA -0.119 4.201 4.320 -0.001 0.000 0.216 1471 A C 2.202 179.669 177.584 -0.196 0.000 1.190 1471 A CA 1.778 53.590 52.037 -0.376 0.000 0.617 1471 A CB -0.982 17.396 19.000 -1.036 0.000 0.827 1471 A HN 0.752 nan 8.150 nan 0.000 0.443 1472 Y N 1.392 121.731 120.300 0.065 0.000 2.165 1472 Y HA -0.236 4.313 4.550 -0.001 0.000 0.286 1472 Y C 2.291 178.317 175.900 0.209 0.000 1.155 1472 Y CA 2.161 60.479 58.100 0.363 0.000 1.164 1472 Y CB -0.196 38.500 38.460 0.393 0.000 0.978 1472 Y HN 0.330 nan 8.280 nan 0.000 0.513 1473 N N 0.159 119.017 118.700 0.264 0.000 2.188 1473 N HA -0.143 4.596 4.740 -0.001 0.000 0.184 1473 N C 1.977 177.526 175.510 0.066 0.000 1.018 1473 N CA 1.230 54.395 53.050 0.191 0.000 0.858 1473 N CB -0.572 38.034 38.487 0.200 0.000 0.989 1473 N HN 0.502 nan 8.380 nan 0.000 0.426 1474 A N 1.166 123.933 122.820 -0.088 0.000 1.877 1474 A HA -0.019 4.301 4.320 -0.001 0.000 0.216 1474 A C 2.371 179.870 177.584 -0.141 0.000 1.186 1474 A CA 2.006 53.898 52.037 -0.241 0.000 0.620 1474 A CB -0.811 17.801 19.000 -0.647 0.000 0.822 1474 A HN 0.315 nan 8.150 nan 0.000 0.443 1475 A N -0.184 122.552 122.820 -0.139 0.000 1.930 1475 A HA -0.149 4.171 4.320 -0.001 0.000 0.217 1475 A C 1.792 179.248 177.584 -0.214 0.000 1.175 1475 A CA 2.059 53.967 52.037 -0.215 0.000 0.627 1475 A CB -0.686 18.127 19.000 -0.310 0.000 0.815 1475 A HN 0.571 nan 8.150 nan 0.000 0.443 1476 D N -0.923 119.340 120.400 -0.229 0.000 2.149 1476 D HA -0.192 4.448 4.640 -0.001 0.000 0.198 1476 D C 1.497 177.650 176.300 -0.245 0.000 0.990 1476 D CA 1.378 55.229 54.000 -0.248 0.000 0.839 1476 D CB -0.239 40.428 40.800 -0.222 0.000 0.948 1476 D HN 0.599 nan 8.370 nan 0.000 0.460 1477 H N -0.850 118.187 119.070 -0.056 0.000 2.529 1477 H HA 0.473 5.029 4.556 -0.001 0.000 0.277 1477 H C 0.180 175.480 175.328 -0.046 0.000 1.004 1477 H CA 0.288 56.314 56.048 -0.036 0.000 1.167 1477 H CB 0.228 29.971 29.762 -0.032 0.000 1.445 1477 H HN 0.120 nan 8.280 nan 0.000 0.554 1478 A N 0.955 123.782 122.820 0.012 0.000 2.282 1478 A HA 0.653 4.972 4.320 -0.001 0.000 0.319 1478 A C 0.298 177.871 177.584 -0.018 0.000 1.121 1478 A CA -0.265 51.766 52.037 -0.012 0.000 0.836 1478 A CB 0.603 19.570 19.000 -0.054 0.000 1.146 1478 A HN 0.293 nan 8.150 nan 0.000 0.494 1479 A N 2.066 124.883 122.820 -0.006 0.000 2.462 1479 A HA 0.494 4.814 4.320 -0.001 0.000 0.243 1479 A C -1.337 176.242 177.584 -0.009 0.000 1.076 1479 A CA -0.858 51.179 52.037 0.000 0.000 0.773 1479 A CB -0.498 18.506 19.000 0.007 0.000 1.010 1479 A HN 0.594 nan 8.150 nan 0.000 0.493 1480 P HA -0.306 nan 4.420 nan 0.000 0.219 1480 P C 1.105 178.415 177.300 0.017 0.000 1.158 1480 P CA 2.309 65.420 63.100 0.018 0.000 0.895 1480 P CB -0.031 31.688 31.700 0.031 0.000 0.792 1481 E N -1.088 119.122 120.200 0.017 0.000 2.209 1481 E HA -0.190 4.160 4.350 -0.001 0.000 0.196 1481 E C 0.966 177.578 176.600 0.020 0.000 0.993 1481 E CA 1.291 57.704 56.400 0.022 0.000 0.819 1481 E CB -0.744 28.967 29.700 0.018 0.000 0.745 1481 E HN 0.353 nan 8.360 nan 0.000 0.477 1482 D N 0.721 121.120 120.400 -0.002 0.000 2.389 1482 D HA 0.045 4.685 4.640 -0.001 0.000 0.206 1482 D C 1.370 177.632 176.300 -0.064 0.000 1.055 1482 D CA 0.043 54.034 54.000 -0.014 0.000 0.856 1482 D CB 0.117 40.910 40.800 -0.011 0.000 0.957 1482 D HN 0.148 nan 8.370 nan 0.000 0.509 1483 K N 0.650 120.971 120.400 -0.132 0.000 2.052 1483 K HA -0.241 4.078 4.320 -0.001 0.000 0.215 1483 K C 2.078 178.420 176.600 -0.430 0.000 1.053 1483 K CA 1.378 57.445 56.287 -0.367 0.000 0.934 1483 K CB -0.384 31.788 32.500 -0.547 0.000 0.717 1483 K HN 0.120 nan 8.250 nan 0.000 0.450 1484 Y N 2.009 122.095 120.300 -0.355 0.000 2.097 1484 Y HA -0.272 4.277 4.550 -0.000 0.000 0.282 1484 Y C 2.383 178.221 175.900 -0.103 0.000 1.152 1484 Y CA 1.894 59.893 58.100 -0.169 0.000 1.136 1484 Y CB -0.387 38.060 38.460 -0.022 0.000 0.975 1484 Y HN 0.174 nan 8.280 nan 0.000 0.498 1485 E N -0.225 119.890 120.200 -0.142 0.000 2.110 1485 E HA -0.215 4.135 4.350 -0.001 0.000 0.193 1485 E C 2.267 178.807 176.600 -0.101 0.000 0.988 1485 E CA 1.040 57.327 56.400 -0.188 0.000 0.804 1485 E CB -0.312 29.353 29.700 -0.059 0.000 0.745 1485 E HN 0.549 nan 8.360 nan 0.000 0.458 1486 A N 0.651 123.444 122.820 -0.045 0.000 1.908 1486 A HA -0.194 4.126 4.320 -0.001 0.000 0.218 1486 A C 1.970 179.627 177.584 0.122 0.000 1.181 1486 A CA 1.381 53.450 52.037 0.053 0.000 0.627 1486 A CB -0.851 18.131 19.000 -0.032 0.000 0.818 1486 A HN 0.487 nan 8.150 nan 0.000 0.445 1487 F N 0.519 120.396 119.950 -0.122 0.000 2.060 1487 F HA -0.126 4.401 4.527 -0.000 0.000 0.295 1487 F C 2.351 178.152 175.800 0.002 0.000 1.120 1487 F CA 1.905 59.892 58.000 -0.023 0.000 1.205 1487 F CB -0.557 38.444 39.000 0.002 0.000 0.986 1487 F HN 0.021 nan 8.300 nan 0.000 0.470 1488 V N 0.655 120.670 119.914 0.169 0.000 2.282 1488 V HA -0.311 3.808 4.120 -0.001 0.000 0.249 1488 V C 2.412 178.587 176.094 0.134 0.000 1.057 1488 V CA 1.962 64.352 62.300 0.150 0.000 1.032 1488 V CB -0.949 30.703 31.823 -0.285 0.000 0.645 1488 V HN 0.467 nan 8.190 nan 0.000 0.447 1489 L N -0.059 121.170 121.223 0.010 0.000 1.989 1489 L HA -0.227 4.113 4.340 -0.001 0.000 0.211 1489 L C 2.329 179.122 176.870 -0.129 0.000 1.071 1489 L CA 2.302 57.102 54.840 -0.067 0.000 0.749 1489 L CB -0.999 40.996 42.059 -0.106 0.000 0.890 1489 L HN 0.440 nan 8.230 nan 0.000 0.431 1490 H N -2.162 116.868 119.070 -0.066 0.000 2.423 1490 H HA -0.118 4.438 4.556 -0.001 0.000 0.297 1490 H C 1.724 176.956 175.328 -0.160 0.000 1.075 1490 H CA 1.966 57.952 56.048 -0.105 0.000 1.342 1490 H CB -0.289 29.404 29.762 -0.114 0.000 1.395 1490 H HN 0.434 nan 8.280 nan 0.000 0.530 1491 F N 0.891 120.695 119.950 -0.244 0.000 2.113 1491 F HA -0.187 4.340 4.527 -0.000 0.000 0.297 1491 F C 2.364 177.947 175.800 -0.362 0.000 1.103 1491 F CA 1.202 58.966 58.000 -0.394 0.000 1.248 1491 F CB -0.270 38.365 39.000 -0.609 0.000 0.999 1491 F HN -0.038 nan 8.300 nan 0.000 0.475 1492 S N 0.155 115.794 115.700 -0.101 0.000 2.374 1492 S HA -0.241 4.228 4.470 -0.001 0.000 0.227 1492 S C 1.847 176.355 174.600 -0.152 0.000 1.037 1492 S CA 1.818 59.984 58.200 -0.058 0.000 1.024 1492 S CB -0.470 62.789 63.200 0.099 0.000 0.861 1492 S HN 0.527 nan 8.310 nan 0.000 0.456 1493 E N 1.009 121.110 120.200 -0.165 0.000 2.051 1493 E HA 0.026 4.375 4.350 -0.001 0.000 0.189 1493 E C 2.488 178.976 176.600 -0.186 0.000 0.979 1493 E CA 0.783 57.092 56.400 -0.152 0.000 0.803 1493 E CB -0.275 29.340 29.700 -0.141 0.000 0.761 1493 E HN 0.483 nan 8.360 nan 0.000 0.451 1494 A N 1.413 124.090 122.820 -0.239 0.000 1.940 1494 A HA -0.197 4.123 4.320 -0.001 0.000 0.219 1494 A C 2.169 179.561 177.584 -0.320 0.000 1.176 1494 A CA 1.148 53.030 52.037 -0.258 0.000 0.631 1494 A CB -0.533 18.295 19.000 -0.286 0.000 0.814 1494 A HN 0.201 nan 8.150 nan 0.000 0.446 1495 L N -0.525 120.424 121.223 -0.458 0.000 2.056 1495 L HA -0.067 4.272 4.340 -0.001 0.000 0.207 1495 L C 2.450 179.189 176.870 -0.218 0.000 1.078 1495 L CA 1.830 56.425 54.840 -0.409 0.000 0.749 1495 L CB -0.511 41.238 42.059 -0.517 0.000 0.901 1495 L HN 0.338 nan 8.230 nan 0.000 0.433 1496 R N -0.742 119.656 120.500 -0.171 0.000 2.096 1496 R HA -0.123 4.217 4.340 -0.001 0.000 0.235 1496 R C 2.277 178.524 176.300 -0.089 0.000 1.127 1496 R CA 1.844 57.885 56.100 -0.099 0.000 0.968 1496 R CB -0.385 29.871 30.300 -0.074 0.000 0.861 1496 R HN 0.390 nan 8.270 nan 0.000 0.440 1497 I N 0.098 120.605 120.570 -0.106 0.000 2.142 1497 I HA -0.285 3.885 4.170 -0.001 0.000 0.240 1497 I C 1.962 178.028 176.117 -0.086 0.000 1.078 1497 I CA 1.051 62.300 61.300 -0.085 0.000 1.343 1497 I CB -0.163 37.785 38.000 -0.087 0.000 1.046 1497 I HN 0.097 nan 8.210 nan 0.000 0.405 1498 I N 1.034 121.535 120.570 -0.114 0.000 2.335 1498 I HA -0.259 3.911 4.170 -0.001 0.000 0.251 1498 I C 2.443 178.513 176.117 -0.078 0.000 1.129 1498 I CA 1.477 62.715 61.300 -0.104 0.000 1.402 1498 I CB -0.603 37.309 38.000 -0.146 0.000 1.069 1498 I HN 0.151 nan 8.210 nan 0.000 0.424 1499 A N -0.568 122.206 122.820 -0.077 0.000 2.167 1499 A HA 0.337 4.656 4.320 -0.001 0.000 0.214 1499 A C 1.939 179.501 177.584 -0.037 0.000 1.151 1499 A CA 0.805 52.812 52.037 -0.050 0.000 0.735 1499 A CB -0.827 18.146 19.000 -0.044 0.000 0.802 1499 A HN 0.621 nan 8.150 nan 0.000 0.467 1500 G N -1.314 107.462 108.800 -0.040 0.000 2.137 1500 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.237 1500 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.237 1500 G C 0.267 175.153 174.900 -0.024 0.000 1.002 1500 G CA 0.368 45.450 45.100 -0.030 0.000 0.702 1500 G HN 0.560 nan 8.290 nan 0.000 0.515 1501 T N 2.482 117.019 114.554 -0.028 0.000 2.737 1501 T HA 0.427 4.777 4.350 -0.001 0.000 0.296 1501 T C 0.048 174.736 174.700 -0.019 0.000 0.922 1501 T CA -0.222 61.866 62.100 -0.020 0.000 1.079 1501 T CB 1.797 70.652 68.868 -0.021 0.000 0.892 1501 T HN 0.221 nan 8.240 nan 0.000 0.514 1502 P HA -0.076 nan 4.420 nan 0.000 0.216 1502 P C 0.182 177.479 177.300 -0.005 0.000 1.153 1502 P CA 0.985 64.079 63.100 -0.010 0.000 0.848 1502 P CB 0.428 32.124 31.700 -0.007 0.000 0.787 1503 E N 0.870 121.069 120.200 -0.001 0.000 1.936 1503 E HA 0.102 4.452 4.350 -0.001 0.000 0.267 1503 E C 0.955 177.560 176.600 0.008 0.000 1.076 1503 E CA -0.170 56.236 56.400 0.010 0.000 0.870 1503 E CB 1.420 31.127 29.700 0.012 0.000 1.093 1503 E HN 0.044 nan 8.360 nan 0.000 0.411 1504 V N 1.851 121.772 119.914 0.013 0.000 3.406 1504 V HA -0.077 4.043 4.120 -0.001 0.000 0.263 1504 V C 1.418 177.525 176.094 0.023 0.000 1.172 1504 V CA 1.240 63.540 62.300 -0.000 0.000 1.140 1504 V CB -0.284 31.528 31.823 -0.019 0.000 0.784 1504 V HN 0.539 nan 8.190 nan 0.000 0.467 1505 H N 0.874 119.916 119.070 -0.046 0.000 2.283 1505 H HA 0.718 5.273 4.556 -0.001 0.000 0.320 1505 H C 0.850 176.157 175.328 -0.036 0.000 1.074 1505 H CA 1.306 57.324 56.048 -0.049 0.000 1.476 1505 H CB 0.654 30.388 29.762 -0.047 0.000 1.465 1505 H HN 0.683 nan 8.280 nan 0.000 0.573 1506 A N -0.776 122.028 122.820 -0.027 0.000 2.483 1506 A HA 0.559 4.878 4.320 -0.001 0.000 0.306 1506 A C -1.440 176.144 177.584 0.001 0.000 1.137 1506 A CA -0.099 51.886 52.037 -0.087 0.000 0.626 1506 A CB 0.409 19.283 19.000 -0.209 0.000 1.352 1506 A HN 0.192 nan 8.150 nan 0.000 0.508 1507 V N 0.000 119.906 119.914 -0.013 0.000 2.409 1507 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 1507 V CA 0.000 62.301 62.300 0.002 0.000 1.235 1507 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 1507 V HN 0.000 nan 8.190 nan 0.000 0.556