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 1p3m_1_H DATA FIRST_RESID 1432 DATA SEQUENCE ESYAIYVYKV LKQVHPDTGI SSKAMSIMNS FVNDVFERIA GEASRLAHYN DATA SEQUENCE KRSTITSREI QTAVRLLLPG ELAKHAVSEG TKAVTKYTSA K 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 1432 E HA 0.000 nan 4.350 nan 0.000 0.291 1432 E C 0.000 176.536 176.600 -0.107 0.000 1.382 1432 E CA 0.000 56.344 56.400 -0.093 0.000 0.976 1432 E CB 0.000 29.613 29.700 -0.144 0.000 0.812 1433 S N 0.379 116.004 115.700 -0.125 0.000 2.578 1433 S HA 0.249 4.719 4.470 -0.000 0.000 0.285 1433 S C -0.943 173.628 174.600 -0.047 0.000 1.126 1433 S CA -0.566 57.583 58.200 -0.085 0.000 0.878 1433 S CB 0.352 63.562 63.200 0.017 0.000 1.091 1433 S HN 0.602 nan 8.310 nan 0.000 0.450 1434 Y N 2.707 123.071 120.300 0.107 0.000 2.639 1434 Y HA 0.121 4.671 4.550 -0.000 0.000 0.297 1434 Y C 2.574 178.640 175.900 0.277 0.000 1.151 1434 Y CA 0.819 59.044 58.100 0.207 0.000 1.335 1434 Y CB -0.643 37.880 38.460 0.105 0.000 0.994 1434 Y HN 0.875 nan 8.280 nan 0.000 0.548 1435 A N 1.656 124.644 122.820 0.279 0.000 1.893 1435 A HA -0.333 3.987 4.320 -0.000 0.000 0.222 1435 A C 2.247 179.934 177.584 0.173 0.000 1.309 1435 A CA 2.732 54.888 52.037 0.197 0.000 0.681 1435 A CB -1.363 17.701 19.000 0.106 0.000 0.842 1435 A HN 0.663 nan 8.150 nan 0.000 0.468 1436 I N -3.692 116.909 120.570 0.051 0.000 2.208 1436 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 1436 I C 2.386 178.459 176.117 -0.073 0.000 1.097 1436 I CA 2.238 63.483 61.300 -0.092 0.000 1.363 1436 I CB -0.836 36.968 38.000 -0.328 0.000 1.051 1436 I HN 0.381 nan 8.210 nan 0.000 0.413 1437 Y N 1.506 121.887 120.300 0.135 0.000 2.224 1437 Y HA -0.113 4.437 4.550 -0.000 0.000 0.289 1437 Y C 2.754 178.739 175.900 0.142 0.000 1.146 1437 Y CA 1.440 59.623 58.100 0.138 0.000 1.182 1437 Y CB -1.163 37.395 38.460 0.163 0.000 0.983 1437 Y HN -0.018 nan 8.280 nan 0.000 0.524 1438 V N -0.527 119.579 119.914 0.320 0.000 2.233 1438 V HA -0.369 3.751 4.120 -0.000 0.000 0.247 1438 V C 2.054 178.246 176.094 0.163 0.000 1.050 1438 V CA 2.232 64.664 62.300 0.220 0.000 1.010 1438 V CB -0.986 30.966 31.823 0.215 0.000 0.637 1438 V HN 0.434 nan 8.190 nan 0.000 0.444 1439 Y N 0.953 121.291 120.300 0.065 0.000 2.181 1439 Y HA -0.306 4.244 4.550 -0.000 0.000 0.284 1439 Y C 2.505 178.420 175.900 0.025 0.000 1.179 1439 Y CA 2.071 60.190 58.100 0.032 0.000 1.179 1439 Y CB -0.204 38.260 38.460 0.007 0.000 0.973 1439 Y HN 0.217 nan 8.280 nan 0.000 0.519 1440 K N -0.890 119.578 120.400 0.113 0.000 1.985 1440 K HA -0.160 4.160 4.320 -0.000 0.000 0.210 1440 K C 1.986 178.577 176.600 -0.015 0.000 1.047 1440 K CA 1.794 58.106 56.287 0.043 0.000 0.932 1440 K CB -0.650 31.892 32.500 0.072 0.000 0.716 1440 K HN 0.147 nan 8.250 nan 0.000 0.439 1441 V N 2.170 122.102 119.914 0.030 0.000 2.324 1441 V HA -0.262 3.858 4.120 -0.000 0.000 0.250 1441 V C 2.284 178.347 176.094 -0.052 0.000 1.060 1441 V CA 1.613 63.919 62.300 0.010 0.000 1.042 1441 V CB -0.536 31.317 31.823 0.050 0.000 0.650 1441 V HN 0.295 nan 8.190 nan 0.000 0.450 1442 L N 0.370 121.542 121.223 -0.085 0.000 2.012 1442 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 1442 L C 2.404 179.177 176.870 -0.162 0.000 1.073 1442 L CA 2.046 56.809 54.840 -0.128 0.000 0.748 1442 L CB -0.875 41.071 42.059 -0.188 0.000 0.891 1442 L HN 0.133 nan 8.230 nan 0.000 0.431 1443 K N -0.099 120.163 120.400 -0.231 0.000 2.103 1443 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 1443 K C 2.156 178.693 176.600 -0.105 0.000 1.048 1443 K CA 1.657 57.837 56.287 -0.179 0.000 0.930 1443 K CB -0.534 31.855 32.500 -0.185 0.000 0.716 1443 K HN 0.604 nan 8.250 nan 0.000 0.444 1444 Q N 0.124 119.870 119.800 -0.090 0.000 2.124 1444 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 1444 Q C 2.103 178.033 176.000 -0.117 0.000 0.977 1444 Q CA 1.202 56.960 55.803 -0.075 0.000 0.850 1444 Q CB 0.028 28.733 28.738 -0.054 0.000 0.901 1444 Q HN 0.046 nan 8.270 nan 0.000 0.429 1445 V N -0.258 119.557 119.914 -0.165 0.000 2.249 1445 V HA -0.130 3.990 4.120 -0.000 0.000 0.239 1445 V C 0.674 176.504 176.094 -0.439 0.000 1.038 1445 V CA 1.266 63.376 62.300 -0.317 0.000 1.005 1445 V CB -0.164 31.455 31.823 -0.340 0.000 0.646 1445 V HN 0.346 nan 8.190 nan 0.000 0.455 1446 H N -0.302 118.726 119.070 -0.070 0.000 2.736 1446 H HA 0.298 4.854 4.556 -0.000 0.000 0.271 1446 H C -2.028 173.249 175.328 -0.084 0.000 1.184 1446 H CA -2.068 53.941 56.048 -0.066 0.000 1.378 1446 H CB 1.335 31.059 29.762 -0.063 0.000 1.428 1446 H HN 0.213 nan 8.280 nan 0.000 0.500 1447 P HA -0.082 nan 4.420 nan 0.000 0.222 1447 P C 0.679 177.976 177.300 -0.005 0.000 1.147 1447 P CA 1.173 64.263 63.100 -0.017 0.000 0.790 1447 P CB 0.578 32.272 31.700 -0.009 0.000 0.780 1448 D N -2.312 118.099 120.400 0.019 0.000 2.440 1448 D HA 0.092 4.732 4.640 -0.000 0.000 0.216 1448 D C 0.008 176.312 176.300 0.007 0.000 1.150 1448 D CA 0.453 54.461 54.000 0.014 0.000 0.832 1448 D CB 0.396 41.204 40.800 0.014 0.000 0.992 1448 D HN 0.088 nan 8.370 nan 0.000 0.502 1449 T N 0.274 114.831 114.554 0.005 0.000 2.794 1449 T HA 0.576 4.926 4.350 -0.000 0.000 0.280 1449 T C 0.418 175.110 174.700 -0.013 0.000 0.987 1449 T CA -0.546 61.546 62.100 -0.014 0.000 0.993 1449 T CB 2.212 71.063 68.868 -0.029 0.000 0.939 1449 T HN -0.004 nan 8.240 nan 0.000 0.449 1450 G N 1.394 110.204 108.800 0.016 0.000 2.597 1450 G HA2 0.792 4.752 3.960 -0.000 0.000 0.317 1450 G HA3 0.792 4.752 3.960 -0.000 0.000 0.317 1450 G C -1.362 173.578 174.900 0.067 0.000 1.230 1450 G CA -0.669 44.476 45.100 0.075 0.000 0.996 1450 G HN 0.789 nan 8.290 nan 0.000 0.490 1451 I N 0.081 120.725 120.570 0.122 0.000 2.647 1451 I HA 0.497 4.667 4.170 -0.000 0.000 0.295 1451 I C 0.397 176.563 176.117 0.081 0.000 1.078 1451 I CA -0.837 60.517 61.300 0.089 0.000 1.048 1451 I CB 2.226 40.290 38.000 0.107 0.000 1.239 1451 I HN 0.650 nan 8.210 nan 0.000 0.421 1452 S N 4.044 119.773 115.700 0.049 0.000 2.592 1452 S HA 0.239 4.708 4.470 -0.000 0.000 0.271 1452 S C 0.884 175.508 174.600 0.040 0.000 1.326 1452 S CA -0.245 57.977 58.200 0.037 0.000 1.024 1452 S CB 1.685 64.899 63.200 0.023 0.000 0.921 1452 S HN 0.717 nan 8.310 nan 0.000 0.527 1453 S N 2.016 117.734 115.700 0.030 0.000 2.353 1453 S HA -0.131 4.339 4.470 -0.000 0.000 0.222 1453 S C 1.819 176.439 174.600 0.033 0.000 1.035 1453 S CA 1.521 59.738 58.200 0.029 0.000 1.025 1453 S CB -0.478 62.733 63.200 0.017 0.000 0.902 1453 S HN 0.789 nan 8.310 nan 0.000 0.440 1454 K N 1.216 121.632 120.400 0.026 0.000 2.152 1454 K HA -0.058 4.262 4.320 -0.000 0.000 0.206 1454 K C 2.308 178.927 176.600 0.031 0.000 1.048 1454 K CA 1.175 57.478 56.287 0.026 0.000 0.933 1454 K CB -0.280 32.232 32.500 0.019 0.000 0.721 1454 K HN 0.360 nan 8.250 nan 0.000 0.447 1455 A N 1.290 124.128 122.820 0.031 0.000 1.872 1455 A HA -0.150 4.170 4.320 -0.000 0.000 0.214 1455 A C 2.137 179.749 177.584 0.047 0.000 1.187 1455 A CA 1.234 53.289 52.037 0.030 0.000 0.614 1455 A CB -0.394 18.619 19.000 0.023 0.000 0.826 1455 A HN 0.205 nan 8.150 nan 0.000 0.442 1456 M N 0.344 119.980 119.600 0.061 0.000 2.106 1456 M HA -0.137 4.343 4.480 -0.000 0.000 0.259 1456 M C 2.251 178.604 176.300 0.088 0.000 1.068 1456 M CA 2.248 57.599 55.300 0.084 0.000 1.100 1456 M CB -0.684 31.970 32.600 0.089 0.000 1.351 1456 M HN 0.413 nan 8.290 nan 0.000 0.404 1457 S N -0.201 115.541 115.700 0.070 0.000 2.370 1457 S HA -0.133 4.337 4.470 -0.000 0.000 0.226 1457 S C 1.948 176.597 174.600 0.082 0.000 1.033 1457 S CA 1.698 59.940 58.200 0.071 0.000 1.011 1457 S CB -0.523 62.708 63.200 0.052 0.000 0.852 1457 S HN 0.611 nan 8.310 nan 0.000 0.457 1458 I N 1.172 121.785 120.570 0.070 0.000 2.226 1458 I HA -0.174 3.995 4.170 -0.000 0.000 0.245 1458 I C 2.454 178.639 176.117 0.112 0.000 1.100 1458 I CA 1.077 62.423 61.300 0.076 0.000 1.374 1458 I CB -0.312 37.715 38.000 0.045 0.000 1.057 1458 I HN 0.365 nan 8.210 nan 0.000 0.413 1459 M N 0.003 119.663 119.600 0.099 0.000 2.213 1459 M HA -0.193 4.287 4.480 -0.000 0.000 0.263 1459 M C 1.950 178.375 176.300 0.209 0.000 1.062 1459 M CA 1.576 56.956 55.300 0.133 0.000 1.105 1459 M CB -1.594 31.062 32.600 0.094 0.000 1.385 1459 M HN 0.251 nan 8.290 nan 0.000 0.417 1460 N N 0.229 119.036 118.700 0.178 0.000 2.171 1460 N HA -0.059 4.681 4.740 -0.000 0.000 0.184 1460 N C 1.603 177.215 175.510 0.170 0.000 1.021 1460 N CA 1.542 54.712 53.050 0.201 0.000 0.854 1460 N CB 0.046 38.641 38.487 0.181 0.000 0.994 1460 N HN 0.147 nan 8.380 nan 0.000 0.426 1461 S N -0.231 115.558 115.700 0.148 0.000 2.368 1461 S HA -0.111 4.359 4.470 -0.000 0.000 0.225 1461 S C 1.619 176.300 174.600 0.136 0.000 1.030 1461 S CA 0.896 59.169 58.200 0.121 0.000 0.999 1461 S CB -0.553 62.711 63.200 0.107 0.000 0.844 1461 S HN 0.469 nan 8.310 nan 0.000 0.459 1462 F N 2.711 122.671 119.950 0.016 0.000 2.095 1462 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 1462 F C 2.098 177.877 175.800 -0.034 0.000 1.104 1462 F CA 1.232 59.230 58.000 -0.004 0.000 1.232 1462 F CB -0.607 38.389 39.000 -0.006 0.000 0.987 1462 F HN -0.022 nan 8.300 nan 0.000 0.475 1463 V N 0.896 120.765 119.914 -0.075 0.000 2.261 1463 V HA -0.333 3.786 4.120 -0.000 0.000 0.246 1463 V C 2.291 178.204 176.094 -0.301 0.000 1.047 1463 V CA 2.172 64.267 62.300 -0.342 0.000 1.015 1463 V CB -1.001 30.502 31.823 -0.533 0.000 0.642 1463 V HN 0.371 nan 8.190 nan 0.000 0.446 1464 N N 0.175 118.804 118.700 -0.118 0.000 2.149 1464 N HA -0.193 4.547 4.740 -0.000 0.000 0.188 1464 N C 1.622 177.137 175.510 0.008 0.000 1.019 1464 N CA 1.854 54.909 53.050 0.008 0.000 0.857 1464 N CB -0.436 38.096 38.487 0.076 0.000 0.997 1464 N HN 0.597 nan 8.380 nan 0.000 0.426 1465 D N 0.657 121.016 120.400 -0.067 0.000 2.106 1465 D HA -0.106 4.534 4.640 -0.000 0.000 0.194 1465 D C 2.034 178.265 176.300 -0.115 0.000 0.988 1465 D CA 1.222 55.175 54.000 -0.077 0.000 0.845 1465 D CB -0.335 40.403 40.800 -0.104 0.000 0.990 1465 D HN -0.088 nan 8.370 nan 0.000 0.448 1466 V N 0.479 120.224 119.914 -0.282 0.000 2.277 1466 V HA -0.305 3.815 4.120 -0.000 0.000 0.253 1466 V C 2.383 178.393 176.094 -0.140 0.000 1.067 1466 V CA 2.190 64.326 62.300 -0.274 0.000 1.047 1466 V CB -0.923 30.622 31.823 -0.464 0.000 0.649 1466 V HN 0.286 nan 8.190 nan 0.000 0.447 1467 F N 1.053 120.866 119.950 -0.229 0.000 2.091 1467 F HA -0.259 4.268 4.527 -0.000 0.000 0.299 1467 F C 2.490 178.233 175.800 -0.094 0.000 1.103 1467 F CA 2.426 60.339 58.000 -0.146 0.000 1.228 1467 F CB -0.225 38.707 39.000 -0.114 0.000 0.984 1467 F HN 0.234 nan 8.300 nan 0.000 0.477 1468 E N -0.172 120.131 120.200 0.172 0.000 2.077 1468 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 1468 E C 2.313 178.883 176.600 -0.050 0.000 0.989 1468 E CA 1.297 57.749 56.400 0.086 0.000 0.800 1468 E CB -0.222 29.535 29.700 0.095 0.000 0.746 1468 E HN 0.491 nan 8.360 nan 0.000 0.452 1469 R N 0.462 120.920 120.500 -0.070 0.000 2.066 1469 R HA -0.063 4.277 4.340 -0.000 0.000 0.232 1469 R C 2.477 178.707 176.300 -0.118 0.000 1.131 1469 R CA 1.023 57.074 56.100 -0.082 0.000 0.955 1469 R CB -0.333 29.922 30.300 -0.075 0.000 0.851 1469 R HN 0.214 nan 8.270 nan 0.000 0.432 1470 I N 0.811 121.280 120.570 -0.169 0.000 2.202 1470 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 1470 I C 2.695 178.676 176.117 -0.226 0.000 1.091 1470 I CA 1.192 62.378 61.300 -0.189 0.000 1.368 1470 I CB -0.546 37.322 38.000 -0.221 0.000 1.058 1470 I HN 0.176 nan 8.210 nan 0.000 0.410 1471 A N 1.176 123.794 122.820 -0.336 0.000 1.883 1471 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 1471 A C 2.448 179.929 177.584 -0.171 0.000 1.186 1471 A CA 2.134 53.978 52.037 -0.320 0.000 0.624 1471 A CB -1.542 17.189 19.000 -0.448 0.000 0.822 1471 A HN 0.466 nan 8.150 nan 0.000 0.444 1472 G N -0.606 108.117 108.800 -0.128 0.000 2.446 1472 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.217 1472 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.217 1472 G C 1.471 176.316 174.900 -0.093 0.000 1.168 1472 G CA 1.501 46.549 45.100 -0.086 0.000 0.771 1472 G HN 0.556 nan 8.290 nan 0.000 0.551 1473 E N 0.980 121.126 120.200 -0.091 0.000 2.038 1473 E HA -0.026 4.324 4.350 -0.000 0.000 0.195 1473 E C 2.787 179.324 176.600 -0.105 0.000 1.000 1473 E CA 1.564 57.917 56.400 -0.080 0.000 0.803 1473 E CB -0.740 28.924 29.700 -0.059 0.000 0.750 1473 E HN 0.285 nan 8.360 nan 0.000 0.448 1474 A N 0.180 122.935 122.820 -0.108 0.000 1.873 1474 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 1474 A C 2.457 179.975 177.584 -0.109 0.000 1.193 1474 A CA 2.674 54.647 52.037 -0.107 0.000 0.629 1474 A CB -1.438 17.492 19.000 -0.117 0.000 0.826 1474 A HN 0.378 nan 8.150 nan 0.000 0.447 1475 S N -0.539 115.106 115.700 -0.092 0.000 2.377 1475 S HA -0.304 4.166 4.470 -0.000 0.000 0.224 1475 S C 2.177 176.757 174.600 -0.034 0.000 1.042 1475 S CA 1.984 60.166 58.200 -0.031 0.000 1.086 1475 S CB -0.432 62.755 63.200 -0.022 0.000 0.995 1475 S HN 0.610 nan 8.310 nan 0.000 0.428 1476 R N 0.329 120.717 120.500 -0.187 0.000 2.112 1476 R HA -0.098 4.242 4.340 -0.000 0.000 0.242 1476 R C 2.504 178.290 176.300 -0.858 0.000 1.137 1476 R CA 1.923 57.717 56.100 -0.510 0.000 0.944 1476 R CB -0.841 29.183 30.300 -0.459 0.000 0.857 1476 R HN 0.437 nan 8.270 nan 0.000 0.435 1477 L N 0.103 121.024 121.223 -0.503 0.000 2.010 1477 L HA -0.329 4.011 4.340 -0.000 0.000 0.219 1477 L C 2.654 179.411 176.870 -0.190 0.000 1.077 1477 L CA 1.717 56.391 54.840 -0.277 0.000 0.773 1477 L CB -0.593 41.407 42.059 -0.098 0.000 0.892 1477 L HN 0.361 nan 8.230 nan 0.000 0.436 1478 A N -1.334 121.388 122.820 -0.162 0.000 1.883 1478 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 1478 A C 2.097 179.585 177.584 -0.161 0.000 1.186 1478 A CA 1.741 53.692 52.037 -0.143 0.000 0.624 1478 A CB -0.934 17.963 19.000 -0.171 0.000 0.822 1478 A HN 0.513 nan 8.150 nan 0.000 0.444 1479 H N -1.969 116.995 119.070 -0.177 0.000 2.352 1479 H HA -0.164 4.392 4.556 -0.000 0.000 0.299 1479 H C 2.072 177.426 175.328 0.045 0.000 1.097 1479 H CA 2.068 58.059 56.048 -0.095 0.000 1.311 1479 H CB -0.292 29.386 29.762 -0.139 0.000 1.377 1479 H HN 0.621 nan 8.280 nan 0.000 0.504 1480 Y N 1.249 121.611 120.300 0.104 0.000 2.128 1480 Y HA -0.144 4.406 4.550 -0.000 0.000 0.284 1480 Y C 2.022 177.937 175.900 0.024 0.000 1.154 1480 Y CA 0.658 58.790 58.100 0.053 0.000 1.149 1480 Y CB -0.635 37.846 38.460 0.034 0.000 0.976 1480 Y HN 0.225 nan 8.280 nan 0.000 0.505 1481 N N 0.908 119.704 118.700 0.159 0.000 2.362 1481 N HA -0.026 4.714 4.740 -0.000 0.000 0.211 1481 N C -0.245 175.282 175.510 0.029 0.000 1.170 1481 N CA 0.165 53.261 53.050 0.076 0.000 0.828 1481 N CB -0.134 38.381 38.487 0.047 0.000 1.034 1481 N HN 0.320 nan 8.380 nan 0.000 0.475 1482 K N 0.861 121.278 120.400 0.028 0.000 3.278 1482 K HA -0.200 4.120 4.320 -0.000 0.000 0.270 1482 K C -0.448 176.122 176.600 -0.051 0.000 0.955 1482 K CA 0.669 56.950 56.287 -0.010 0.000 0.723 1482 K CB -0.795 31.712 32.500 0.012 0.000 1.382 1482 K HN 0.230 nan 8.250 nan 0.000 0.461 1483 R N -0.265 120.176 120.500 -0.097 0.000 2.664 1483 R HA 0.260 4.600 4.340 -0.000 0.000 0.286 1483 R C 0.735 176.940 176.300 -0.158 0.000 0.967 1483 R CA -0.602 55.438 56.100 -0.101 0.000 0.933 1483 R CB 1.708 31.959 30.300 -0.081 0.000 1.146 1483 R HN -0.003 nan 8.270 nan 0.000 0.468 1484 S N 0.116 115.748 115.700 -0.114 0.000 2.524 1484 S HA 0.054 4.523 4.470 -0.000 0.000 0.216 1484 S C 0.262 174.804 174.600 -0.098 0.000 0.987 1484 S CA 0.466 58.596 58.200 -0.117 0.000 0.909 1484 S CB 0.508 63.666 63.200 -0.071 0.000 0.781 1484 S HN 0.515 nan 8.310 nan 0.000 0.521 1485 T N 1.829 116.334 114.554 -0.082 0.000 2.841 1485 T HA 0.528 4.878 4.350 -0.000 0.000 0.283 1485 T C -0.442 174.220 174.700 -0.064 0.000 1.000 1485 T CA -0.389 61.674 62.100 -0.061 0.000 0.977 1485 T CB 1.588 70.432 68.868 -0.039 0.000 0.979 1485 T HN 0.041 nan 8.240 nan 0.000 0.446 1486 I N 4.082 124.618 120.570 -0.056 0.000 2.291 1486 I HA 0.249 4.419 4.170 -0.000 0.000 0.290 1486 I C 1.151 177.241 176.117 -0.046 0.000 1.050 1486 I CA -0.440 60.825 61.300 -0.058 0.000 1.245 1486 I CB 0.632 38.594 38.000 -0.062 0.000 1.405 1486 I HN 0.736 nan 8.210 nan 0.000 0.478 1487 T N 0.713 115.243 114.554 -0.041 0.000 2.910 1487 T HA 0.208 4.558 4.350 -0.000 0.000 0.279 1487 T C 1.279 175.958 174.700 -0.035 0.000 0.989 1487 T CA -0.318 61.764 62.100 -0.029 0.000 0.968 1487 T CB 1.488 70.344 68.868 -0.020 0.000 1.135 1487 T HN 0.529 nan 8.240 nan 0.000 0.562 1488 S N -0.328 115.357 115.700 -0.025 0.000 2.469 1488 S HA -0.134 4.336 4.470 -0.000 0.000 0.238 1488 S C 1.986 176.569 174.600 -0.027 0.000 0.998 1488 S CA 0.621 58.803 58.200 -0.029 0.000 0.957 1488 S CB -0.661 62.529 63.200 -0.017 0.000 0.764 1488 S HN 0.756 nan 8.310 nan 0.000 0.514 1489 R N 1.846 122.333 120.500 -0.022 0.000 2.080 1489 R HA -0.101 4.239 4.340 -0.000 0.000 0.236 1489 R C 2.021 178.304 176.300 -0.028 0.000 1.137 1489 R CA 1.987 58.075 56.100 -0.020 0.000 0.943 1489 R CB -0.737 29.553 30.300 -0.016 0.000 0.846 1489 R HN 0.391 nan 8.270 nan 0.000 0.431 1490 E N 0.190 120.367 120.200 -0.038 0.000 2.031 1490 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 1490 E C 1.921 178.486 176.600 -0.058 0.000 0.994 1490 E CA 1.452 57.822 56.400 -0.049 0.000 0.800 1490 E CB -0.271 29.391 29.700 -0.063 0.000 0.752 1490 E HN 0.255 nan 8.360 nan 0.000 0.447 1491 I N 1.030 121.560 120.570 -0.067 0.000 2.248 1491 I HA -0.320 3.850 4.170 -0.000 0.000 0.248 1491 I C 2.414 178.495 176.117 -0.061 0.000 1.107 1491 I CA 1.543 62.795 61.300 -0.080 0.000 1.373 1491 I CB -1.009 36.941 38.000 -0.083 0.000 1.055 1491 I HN 0.289 nan 8.210 nan 0.000 0.418 1492 Q N 0.542 120.316 119.800 -0.043 0.000 1.990 1492 Q HA -0.181 4.159 4.340 -0.000 0.000 0.200 1492 Q C 2.198 178.182 176.000 -0.027 0.000 0.980 1492 Q CA 2.727 58.512 55.803 -0.031 0.000 0.832 1492 Q CB 0.002 28.727 28.738 -0.021 0.000 0.897 1492 Q HN 0.445 nan 8.270 nan 0.000 0.427 1493 T N 1.111 115.651 114.554 -0.023 0.000 2.653 1493 T HA -0.261 4.089 4.350 -0.000 0.000 0.268 1493 T C 1.811 176.500 174.700 -0.019 0.000 1.035 1493 T CA 1.471 63.562 62.100 -0.014 0.000 1.154 1493 T CB -0.646 68.217 68.868 -0.008 0.000 0.862 1493 T HN 0.496 nan 8.240 nan 0.000 0.441 1494 A N 1.106 123.905 122.820 -0.035 0.000 1.873 1494 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 1494 A C 2.648 180.207 177.584 -0.041 0.000 1.193 1494 A CA 1.961 53.971 52.037 -0.045 0.000 0.629 1494 A CB -1.268 17.687 19.000 -0.076 0.000 0.826 1494 A HN 0.362 nan 8.150 nan 0.000 0.447 1495 V N -0.273 119.615 119.914 -0.044 0.000 2.332 1495 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 1495 V C 2.656 178.739 176.094 -0.018 0.000 1.055 1495 V CA 2.436 64.716 62.300 -0.035 0.000 1.038 1495 V CB -0.814 30.990 31.823 -0.031 0.000 0.651 1495 V HN 0.541 nan 8.190 nan 0.000 0.450 1496 R N -0.697 119.795 120.500 -0.014 0.000 2.120 1496 R HA -0.084 4.256 4.340 -0.000 0.000 0.234 1496 R C 2.218 178.517 176.300 -0.002 0.000 1.123 1496 R CA 1.308 57.405 56.100 -0.005 0.000 0.975 1496 R CB -0.265 30.032 30.300 -0.005 0.000 0.866 1496 R HN 0.447 nan 8.270 nan 0.000 0.446 1497 L N -0.027 121.194 121.223 -0.003 0.000 2.179 1497 L HA -0.091 4.248 4.340 -0.000 0.000 0.208 1497 L C 2.009 178.878 176.870 -0.002 0.000 1.096 1497 L CA 0.842 55.683 54.840 0.002 0.000 0.779 1497 L CB -0.097 41.967 42.059 0.007 0.000 0.922 1497 L HN 0.222 nan 8.230 nan 0.000 0.443 1498 L N -0.738 120.478 121.223 -0.011 0.000 2.249 1498 L HA 0.077 4.417 4.340 -0.000 0.000 0.207 1498 L C 0.613 177.481 176.870 -0.004 0.000 1.090 1498 L CA 0.244 55.076 54.840 -0.014 0.000 0.802 1498 L CB 0.173 42.211 42.059 -0.034 0.000 0.947 1498 L HN 0.128 nan 8.230 nan 0.000 0.453 1499 L N -0.339 120.885 121.223 0.002 0.000 2.331 1499 L HA 0.425 4.765 4.340 -0.000 0.000 0.275 1499 L C -2.267 174.616 176.870 0.022 0.000 1.022 1499 L CA -2.148 52.702 54.840 0.016 0.000 0.812 1499 L CB 0.712 42.785 42.059 0.023 0.000 1.257 1499 L HN -0.274 nan 8.230 nan 0.000 0.435 1500 P HA 0.023 nan 4.420 nan 0.000 0.268 1500 P C 0.861 178.182 177.300 0.034 0.000 1.205 1500 P CA 0.139 63.257 63.100 0.029 0.000 0.771 1500 P CB 0.930 32.649 31.700 0.032 0.000 0.858 1501 G N 2.690 111.506 108.800 0.027 0.000 2.863 1501 G HA2 -0.409 3.550 3.960 -0.000 0.000 0.248 1501 G HA3 -0.409 3.550 3.960 -0.000 0.000 0.248 1501 G C 1.495 176.418 174.900 0.039 0.000 1.155 1501 G CA 1.556 46.671 45.100 0.025 0.000 0.752 1501 G HN 0.524 nan 8.290 nan 0.000 0.666 1502 E N -0.115 120.120 120.200 0.059 0.000 2.031 1502 E HA -0.051 4.299 4.350 -0.000 0.000 0.193 1502 E C 2.521 179.233 176.600 0.188 0.000 0.994 1502 E CA 0.879 57.346 56.400 0.111 0.000 0.800 1502 E CB -0.568 29.205 29.700 0.122 0.000 0.752 1502 E HN 0.288 nan 8.360 nan 0.000 0.447 1503 L N 0.274 121.575 121.223 0.130 0.000 2.043 1503 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 1503 L C 2.173 179.112 176.870 0.116 0.000 1.075 1503 L CA 2.248 57.159 54.840 0.119 0.000 0.752 1503 L CB -1.140 40.962 42.059 0.071 0.000 0.891 1503 L HN 0.225 nan 8.230 nan 0.000 0.432 1504 A N -0.587 122.277 122.820 0.073 0.000 1.865 1504 A HA -0.301 4.019 4.320 -0.000 0.000 0.217 1504 A C 2.389 179.993 177.584 0.034 0.000 1.191 1504 A CA 2.158 54.220 52.037 0.043 0.000 0.623 1504 A CB -0.741 18.272 19.000 0.022 0.000 0.826 1504 A HN 0.503 nan 8.150 nan 0.000 0.444 1505 K N -0.969 119.437 120.400 0.011 0.000 2.015 1505 K HA -0.321 3.998 4.320 -0.000 0.000 0.220 1505 K C 1.961 178.510 176.600 -0.085 0.000 1.055 1505 K CA 2.188 58.435 56.287 -0.066 0.000 0.951 1505 K CB -0.699 31.716 32.500 -0.141 0.000 0.725 1505 K HN 0.676 nan 8.250 nan 0.000 0.449 1506 H N -0.102 118.970 119.070 0.003 0.000 2.289 1506 H HA -0.143 4.413 4.556 -0.000 0.000 0.296 1506 H C 2.231 177.561 175.328 0.003 0.000 1.091 1506 H CA 1.755 57.805 56.048 0.004 0.000 1.274 1506 H CB -0.457 29.309 29.762 0.006 0.000 1.364 1506 H HN 0.525 nan 8.280 nan 0.000 0.490 1507 A N 0.821 123.722 122.820 0.135 0.000 1.948 1507 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 1507 A C 2.889 180.492 177.584 0.032 0.000 1.177 1507 A CA 1.869 53.947 52.037 0.068 0.000 0.636 1507 A CB -0.890 18.140 19.000 0.049 0.000 0.815 1507 A HN 0.219 nan 8.150 nan 0.000 0.449 1508 V N -0.586 119.338 119.914 0.018 0.000 2.270 1508 V HA -0.210 3.909 4.120 -0.000 0.000 0.245 1508 V C 2.785 178.880 176.094 0.001 0.000 1.043 1508 V CA 2.232 64.531 62.300 -0.001 0.000 1.014 1508 V CB -0.950 30.866 31.823 -0.013 0.000 0.645 1508 V HN 0.714 nan 8.190 nan 0.000 0.447 1509 S N -0.312 115.386 115.700 -0.002 0.000 2.378 1509 S HA -0.296 4.174 4.470 -0.000 0.000 0.221 1509 S C 2.071 176.683 174.600 0.019 0.000 1.037 1509 S CA 2.053 60.253 58.200 0.001 0.000 1.069 1509 S CB -0.463 62.731 63.200 -0.010 0.000 1.006 1509 S HN 0.602 nan 8.310 nan 0.000 0.423 1510 E N 0.601 120.824 120.200 0.038 0.000 2.108 1510 E HA -0.159 4.190 4.350 -0.000 0.000 0.203 1510 E C 2.173 178.786 176.600 0.022 0.000 1.022 1510 E CA 1.548 57.970 56.400 0.037 0.000 0.823 1510 E CB -1.370 28.358 29.700 0.045 0.000 0.744 1510 E HN 0.667 nan 8.360 nan 0.000 0.456 1511 G N 0.234 109.043 108.800 0.014 0.000 2.433 1511 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.216 1511 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.216 1511 G C 1.662 176.565 174.900 0.005 0.000 1.186 1511 G CA 1.656 46.757 45.100 0.002 0.000 0.779 1511 G HN 0.303 nan 8.290 nan 0.000 0.543 1512 T N 0.400 114.958 114.554 0.006 0.000 2.849 1512 T HA -0.084 4.266 4.350 -0.000 0.000 0.270 1512 T C 2.135 176.847 174.700 0.019 0.000 1.066 1512 T CA 1.469 63.574 62.100 0.009 0.000 1.130 1512 T CB -0.071 68.800 68.868 0.005 0.000 0.864 1512 T HN 0.338 nan 8.240 nan 0.000 0.481 1513 K N 0.990 121.402 120.400 0.020 0.000 2.025 1513 K HA 0.006 4.326 4.320 -0.000 0.000 0.207 1513 K C 2.652 179.275 176.600 0.038 0.000 1.049 1513 K CA 1.085 57.389 56.287 0.027 0.000 0.933 1513 K CB -0.340 32.176 32.500 0.027 0.000 0.714 1513 K HN 0.295 nan 8.250 nan 0.000 0.438 1514 A N 0.753 123.593 122.820 0.033 0.000 1.865 1514 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 1514 A C 2.249 179.876 177.584 0.071 0.000 1.191 1514 A CA 1.954 54.015 52.037 0.039 0.000 0.623 1514 A CB -0.917 18.086 19.000 0.006 0.000 0.826 1514 A HN 0.167 nan 8.150 nan 0.000 0.444 1515 V N -0.500 119.447 119.914 0.055 0.000 2.282 1515 V HA -0.275 3.845 4.120 -0.000 0.000 0.249 1515 V C 2.709 178.881 176.094 0.129 0.000 1.057 1515 V CA 2.584 64.943 62.300 0.098 0.000 1.032 1515 V CB -1.393 30.464 31.823 0.058 0.000 0.645 1515 V HN 0.636 nan 8.190 nan 0.000 0.447 1516 T N -0.629 113.972 114.554 0.079 0.000 2.595 1516 T HA -0.281 4.069 4.350 -0.000 0.000 0.264 1516 T C 1.991 176.736 174.700 0.075 0.000 1.058 1516 T CA 2.215 64.353 62.100 0.063 0.000 1.166 1516 T CB -0.237 68.656 68.868 0.040 0.000 0.863 1516 T HN 0.411 nan 8.240 nan 0.000 0.415 1517 K N -0.060 120.388 120.400 0.080 0.000 2.032 1517 K HA -0.215 4.105 4.320 -0.000 0.000 0.218 1517 K C 2.062 178.732 176.600 0.118 0.000 1.054 1517 K CA 1.913 58.249 56.287 0.083 0.000 0.941 1517 K CB -0.752 31.799 32.500 0.084 0.000 0.720 1517 K HN 0.427 nan 8.250 nan 0.000 0.449 1518 Y N 1.178 121.485 120.300 0.011 0.000 2.081 1518 Y HA -0.269 4.280 4.550 -0.000 0.000 0.280 1518 Y C 2.140 178.045 175.900 0.009 0.000 1.163 1518 Y CA 2.518 60.625 58.100 0.012 0.000 1.135 1518 Y CB -0.827 37.641 38.460 0.012 0.000 0.970 1518 Y HN 0.149 nan 8.280 nan 0.000 0.498 1519 T N -0.341 114.227 114.554 0.023 0.000 2.849 1519 T HA -0.117 4.233 4.350 -0.000 0.000 0.270 1519 T C 0.934 175.578 174.700 -0.093 0.000 1.066 1519 T CA 1.415 63.464 62.100 -0.086 0.000 1.130 1519 T CB -0.363 68.512 68.868 0.012 0.000 0.864 1519 T HN 0.201 nan 8.240 nan 0.000 0.481 1520 S N 1.735 117.407 115.700 -0.047 0.000 3.489 1520 S HA 0.695 5.165 4.470 -0.000 0.000 0.227 1520 S C -0.048 174.522 174.600 -0.050 0.000 1.360 1520 S CA -0.576 57.601 58.200 -0.038 0.000 0.934 1520 S CB 0.053 63.247 63.200 -0.009 0.000 1.410 1520 S HN 0.592 nan 8.310 nan 0.000 0.483 1521 A N 2.511 125.278 122.820 -0.089 0.000 2.522 1521 A HA 0.549 4.869 4.320 -0.000 0.000 0.294 1521 A C -0.919 176.598 177.584 -0.111 0.000 1.001 1521 A CA -1.296 50.691 52.037 -0.083 0.000 0.642 1521 A CB 0.881 19.839 19.000 -0.070 0.000 1.326 1521 A HN 0.493 nan 8.150 nan 0.000 0.435 1522 K N 0.000 120.355 120.400 -0.075 0.000 2.780 1522 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1522 K CA 0.000 56.245 56.287 -0.070 0.000 0.838 1522 K CB 0.000 32.476 32.500 -0.040 0.000 1.064 1522 K HN 0.000 nan 8.250 nan 0.000 0.543