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 1bos_1_E DATA FIRST_RESID 1501 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF TNRWNLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GGFSEVIFR 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 1501 T HA 0.000 nan 4.350 nan 0.000 0.000 1501 T C 0.000 174.689 174.700 -0.018 0.000 0.000 1501 T CA 0.000 62.093 62.100 -0.011 0.000 0.000 1501 T CB 0.000 68.862 68.868 -0.011 0.000 0.000 1502 P HA 0.340 nan 4.420 nan 0.000 0.271 1502 P C -0.685 176.593 177.300 -0.037 0.000 1.218 1502 P CA -0.269 62.817 63.100 -0.023 0.000 0.780 1502 P CB 0.544 32.233 31.700 -0.017 0.000 0.901 1503 D N 0.585 120.960 120.400 -0.042 0.000 2.449 1503 D HA -0.006 4.634 4.640 -0.000 0.000 0.236 1503 D C 0.950 177.212 176.300 -0.063 0.000 1.149 1503 D CA -0.052 53.913 54.000 -0.059 0.000 0.878 1503 D CB 0.544 41.312 40.800 -0.054 0.000 1.198 1503 D HN 0.398 nan 8.370 nan 0.000 0.446 1504 c N 1.714 120.261 118.600 -0.088 0.000 2.485 1504 c HA 0.373 4.943 4.570 -0.000 0.000 0.445 1504 c C -0.232 173.800 174.090 -0.097 0.000 1.404 1504 c CA 0.319 56.595 56.329 -0.088 0.000 2.577 1504 c CB 0.034 42.478 42.510 -0.110 0.000 2.780 1504 c HN 0.491 nan 8.230 nan 0.000 0.574 1505 V N 0.242 120.078 119.914 -0.130 0.000 2.971 1505 V HA 0.707 4.827 4.120 -0.000 0.000 0.309 1505 V C -0.828 175.187 176.094 -0.132 0.000 1.130 1505 V CA -0.136 62.091 62.300 -0.122 0.000 0.964 1505 V CB 1.135 32.875 31.823 -0.139 0.000 1.029 1505 V HN 0.328 nan 8.190 nan 0.000 0.427 1506 T N 1.749 116.241 114.554 -0.103 0.000 2.886 1506 T HA 0.953 5.303 4.350 -0.000 0.000 0.292 1506 T C 0.126 174.778 174.700 -0.081 0.000 1.012 1506 T CA 0.124 62.166 62.100 -0.096 0.000 0.982 1506 T CB 1.534 70.358 68.868 -0.073 0.000 1.018 1506 T HN 1.733 nan 8.240 nan 0.000 0.451 1507 G N 1.861 110.615 108.800 -0.077 0.000 2.317 1507 G HA2 0.384 4.344 3.960 -0.000 0.000 0.293 1507 G HA3 0.384 4.344 3.960 -0.000 0.000 0.293 1507 G C -1.926 172.944 174.900 -0.049 0.000 1.287 1507 G CA -0.946 44.119 45.100 -0.058 0.000 0.850 1507 G HN 0.606 nan 8.290 nan 0.000 0.515 1508 K N -0.335 120.045 120.400 -0.034 0.000 2.098 1508 K HA 0.572 4.892 4.320 -0.000 0.000 0.261 1508 K C -0.141 176.440 176.600 -0.032 0.000 0.987 1508 K CA -0.660 55.617 56.287 -0.016 0.000 0.916 1508 K CB 2.332 34.831 32.500 -0.001 0.000 1.039 1508 K HN 0.231 nan 8.250 nan 0.000 0.455 1509 V N 3.477 123.383 119.914 -0.013 0.000 2.479 1509 V HA -0.043 4.077 4.120 -0.000 0.000 0.281 1509 V C 1.473 177.547 176.094 -0.033 0.000 1.031 1509 V CA 0.401 62.680 62.300 -0.034 0.000 1.038 1509 V CB 0.598 32.433 31.823 0.020 0.000 0.981 1509 V HN 0.772 nan 8.190 nan 0.000 0.478 1510 E N 3.851 123.994 120.200 -0.094 0.000 2.046 1510 E HA -0.023 4.327 4.350 -0.000 0.000 0.190 1510 E C -0.241 176.393 176.600 0.056 0.000 0.982 1510 E CA 1.350 57.725 56.400 -0.042 0.000 0.800 1510 E CB 0.310 29.953 29.700 -0.094 0.000 0.756 1510 E HN 0.840 nan 8.360 nan 0.000 0.449 1511 Y N -1.916 118.383 120.300 -0.002 0.000 2.656 1511 Y HA 0.460 5.010 4.550 -0.000 0.000 0.334 1511 Y C -0.648 175.229 175.900 -0.038 0.000 1.179 1511 Y CA -1.349 56.745 58.100 -0.011 0.000 1.050 1511 Y CB 0.841 39.289 38.460 -0.019 0.000 1.308 1511 Y HN -0.197 nan 8.280 nan 0.000 0.456 1512 T N -0.555 114.095 114.554 0.161 0.000 2.916 1512 T HA 0.711 5.061 4.350 -0.000 0.000 0.292 1512 T C -1.340 173.302 174.700 -0.096 0.000 1.055 1512 T CA -1.001 61.042 62.100 -0.094 0.000 1.009 1512 T CB 2.467 71.256 68.868 -0.132 0.000 1.118 1512 T HN 0.922 nan 8.240 nan 0.000 0.497 1513 K N 0.810 120.999 120.400 -0.352 0.000 2.501 1513 K HA 0.418 4.738 4.320 -0.000 0.000 0.252 1513 K C -2.013 174.438 176.600 -0.249 0.000 0.934 1513 K CA -0.897 55.289 56.287 -0.168 0.000 0.797 1513 K CB 2.297 34.785 32.500 -0.020 0.000 1.270 1513 K HN 0.758 nan 8.250 nan 0.000 0.431 1514 Y N 3.518 123.772 120.300 -0.077 0.000 2.313 1514 Y HA 0.321 4.871 4.550 0.000 0.000 0.332 1514 Y C -0.413 175.512 175.900 0.043 0.000 1.071 1514 Y CA -0.103 58.053 58.100 0.092 0.000 1.169 1514 Y CB 0.882 39.423 38.460 0.135 0.000 1.192 1514 Y HN 0.593 nan 8.280 nan 0.000 0.487 1515 N N 3.569 122.135 118.700 -0.224 0.000 2.472 1515 N HA 0.059 4.799 4.740 -0.000 0.000 0.289 1515 N C 0.208 175.694 175.510 -0.040 0.000 1.156 1515 N CA -0.394 52.601 53.050 -0.090 0.000 0.940 1515 N CB 1.350 39.770 38.487 -0.112 0.000 1.200 1515 N HN 0.794 nan 8.380 nan 0.000 0.511 1516 D N -0.314 120.095 120.400 0.015 0.000 2.263 1516 D HA -0.146 4.494 4.640 -0.000 0.000 0.208 1516 D C 0.143 176.471 176.300 0.046 0.000 0.971 1516 D CA 1.043 55.074 54.000 0.052 0.000 0.867 1516 D CB 0.127 40.946 40.800 0.032 0.000 0.929 1516 D HN 0.542 nan 8.370 nan 0.000 0.492 1517 D N -1.040 119.364 120.400 0.007 0.000 2.491 1517 D HA 0.007 4.647 4.640 -0.000 0.000 0.228 1517 D C -0.129 176.207 176.300 0.061 0.000 1.183 1517 D CA -0.108 53.914 54.000 0.037 0.000 0.827 1517 D CB -0.218 40.590 40.800 0.014 0.000 0.989 1517 D HN 0.033 nan 8.370 nan 0.000 0.494 1518 D N 0.137 120.521 120.400 -0.026 0.000 3.039 1518 D HA -0.176 4.464 4.640 -0.000 0.000 0.222 1518 D C 0.244 176.466 176.300 -0.132 0.000 1.179 1518 D CA 1.494 55.397 54.000 -0.162 0.000 0.880 1518 D CB -1.990 38.894 40.800 0.139 0.000 1.115 1518 D HN 0.593 nan 8.370 nan 0.000 0.416 1519 T N -2.526 111.984 114.554 -0.073 0.000 2.824 1519 T HA 0.565 4.915 4.350 -0.000 0.000 0.277 1519 T C -0.079 174.619 174.700 -0.003 0.000 0.975 1519 T CA -0.769 61.370 62.100 0.066 0.000 0.966 1519 T CB 1.771 70.740 68.868 0.168 0.000 1.054 1519 T HN 0.044 nan 8.240 nan 0.000 0.533 1520 F N 0.356 120.282 119.950 -0.040 0.000 2.539 1520 F HA 0.508 5.034 4.527 -0.000 0.000 0.318 1520 F C -0.202 175.672 175.800 0.124 0.000 1.135 1520 F CA -0.521 57.465 58.000 -0.023 0.000 0.915 1520 F CB 1.996 40.994 39.000 -0.002 0.000 1.176 1520 F HN 0.727 nan 8.300 nan 0.000 0.440 1521 T N 4.990 119.475 114.554 -0.114 0.000 2.907 1521 T HA 0.653 5.003 4.350 -0.000 0.000 0.284 1521 T C -1.183 173.455 174.700 -0.103 0.000 1.004 1521 T CA -0.491 61.620 62.100 0.018 0.000 1.063 1521 T CB 1.736 70.632 68.868 0.047 0.000 0.992 1521 T HN 0.431 nan 8.240 nan 0.000 0.483 1522 V N 2.336 122.258 119.914 0.013 0.000 2.925 1522 V HA 0.696 4.816 4.120 -0.000 0.000 0.311 1522 V C -1.176 174.776 176.094 -0.236 0.000 1.104 1522 V CA -0.929 61.315 62.300 -0.093 0.000 0.954 1522 V CB 2.361 34.223 31.823 0.065 0.000 1.022 1522 V HN 0.797 nan 8.190 nan 0.000 0.427 1523 K N 4.165 124.280 120.400 -0.475 0.000 2.394 1523 K HA 0.759 5.079 4.320 -0.000 0.000 0.260 1523 K C -1.863 174.534 176.600 -0.338 0.000 0.967 1523 K CA -0.288 55.692 56.287 -0.512 0.000 0.855 1523 K CB 1.678 33.568 32.500 -1.018 0.000 1.101 1523 K HN 0.416 nan 8.250 nan 0.000 0.433 1524 V N 4.484 124.258 119.914 -0.234 0.000 2.638 1524 V HA 0.711 4.831 4.120 -0.000 0.000 0.306 1524 V C 0.779 176.788 176.094 -0.141 0.000 1.052 1524 V CA 0.135 62.328 62.300 -0.178 0.000 0.885 1524 V CB 0.907 32.613 31.823 -0.194 0.000 0.999 1524 V HN 1.060 nan 8.190 nan 0.000 0.424 1525 G N 4.506 113.244 108.800 -0.104 0.000 2.561 1525 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.289 1525 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.289 1525 G C 0.401 175.263 174.900 -0.065 0.000 1.169 1525 G CA 0.613 45.668 45.100 -0.076 0.000 0.980 1525 G HN 1.014 nan 8.290 nan 0.000 0.550 1526 D N 0.539 120.907 120.400 -0.054 0.000 2.440 1526 D HA 0.233 4.873 4.640 -0.000 0.000 0.216 1526 D C 0.273 176.554 176.300 -0.031 0.000 1.150 1526 D CA 0.201 54.181 54.000 -0.032 0.000 0.832 1526 D CB 0.367 41.156 40.800 -0.018 0.000 0.992 1526 D HN 0.318 nan 8.370 nan 0.000 0.502 1527 K N 0.956 121.320 120.400 -0.059 0.000 2.259 1527 K HA 0.378 4.698 4.320 -0.000 0.000 0.252 1527 K C -0.577 175.979 176.600 -0.073 0.000 0.936 1527 K CA -0.518 55.739 56.287 -0.051 0.000 0.810 1527 K CB 2.635 35.092 32.500 -0.073 0.000 1.143 1527 K HN 0.080 nan 8.250 nan 0.000 0.427 1528 E N 3.517 123.702 120.200 -0.025 0.000 2.113 1528 E HA 0.389 4.739 4.350 -0.000 0.000 0.273 1528 E C -0.965 175.660 176.600 0.043 0.000 0.924 1528 E CA -0.406 55.986 56.400 -0.014 0.000 0.764 1528 E CB 0.720 30.450 29.700 0.051 0.000 1.104 1528 E HN 0.375 nan 8.360 nan 0.000 0.406 1529 L N 3.827 125.086 121.223 0.060 0.000 2.283 1529 L HA 0.649 4.989 4.340 -0.000 0.000 0.259 1529 L C -0.606 176.496 176.870 0.386 0.000 1.027 1529 L CA -1.216 53.731 54.840 0.179 0.000 0.828 1529 L CB 1.285 43.369 42.059 0.043 0.000 1.380 1529 L HN 0.511 nan 8.230 nan 0.000 0.425 1530 F N -1.553 118.558 119.950 0.267 0.000 2.603 1530 F HA 0.869 5.396 4.527 -0.000 0.000 0.317 1530 F C -0.534 175.195 175.800 -0.118 0.000 1.066 1530 F CA -0.710 57.379 58.000 0.147 0.000 0.941 1530 F CB 1.953 40.984 39.000 0.051 0.000 1.291 1530 F HN 0.350 nan 8.300 nan 0.000 0.472 1531 T N 0.764 115.114 114.554 -0.341 0.000 2.906 1531 T HA 0.324 4.674 4.350 -0.000 0.000 0.295 1531 T C -0.200 174.452 174.700 -0.080 0.000 1.061 1531 T CA -0.535 61.163 62.100 -0.670 0.000 1.000 1531 T CB 1.158 69.398 68.868 -1.046 0.000 1.103 1531 T HN 0.917 nan 8.240 nan 0.000 0.486 1532 N N 2.234 120.893 118.700 -0.069 0.000 2.236 1532 N HA 0.060 4.800 4.740 -0.000 0.000 0.196 1532 N C -0.184 175.377 175.510 0.084 0.000 1.114 1532 N CA -0.356 52.761 53.050 0.111 0.000 0.859 1532 N CB 0.196 38.754 38.487 0.118 0.000 0.982 1532 N HN 0.308 nan 8.380 nan 0.000 0.493 1533 R N 0.859 121.359 120.500 -0.000 0.000 2.242 1533 R HA 0.067 4.407 4.340 -0.000 0.000 0.334 1533 R C 0.239 176.647 176.300 0.179 0.000 1.071 1533 R CA -0.492 55.622 56.100 0.024 0.000 0.922 1533 R CB -0.227 30.049 30.300 -0.040 0.000 1.023 1533 R HN 0.224 nan 8.270 nan 0.000 0.458 1534 W N 1.837 123.106 121.300 -0.052 0.000 2.374 1534 W HA -0.092 4.568 4.660 -0.000 0.000 0.288 1534 W C 1.291 177.770 176.519 -0.068 0.000 1.218 1534 W CA 0.339 57.653 57.345 -0.052 0.000 1.245 1534 W CB -0.555 28.895 29.460 -0.016 0.000 1.126 1534 W HN 0.500 nan 8.180 nan 0.000 0.545 1535 N N 0.126 118.923 118.700 0.161 0.000 2.272 1535 N HA -0.132 4.608 4.740 -0.000 0.000 0.185 1535 N C 1.728 177.259 175.510 0.036 0.000 1.014 1535 N CA 1.107 54.203 53.050 0.076 0.000 0.870 1535 N CB -0.819 37.701 38.487 0.055 0.000 0.975 1535 N HN 0.212 nan 8.380 nan 0.000 0.433 1536 L N 0.706 121.951 121.223 0.035 0.000 2.478 1536 L HA -0.032 4.308 4.340 -0.000 0.000 0.223 1536 L C 2.119 178.947 176.870 -0.070 0.000 1.140 1536 L CA 0.352 55.224 54.840 0.052 0.000 0.842 1536 L CB -0.121 41.996 42.059 0.097 0.000 0.953 1536 L HN 0.167 nan 8.230 nan 0.000 0.452 1537 Q N -0.179 119.452 119.800 -0.282 0.000 2.002 1537 Q HA -0.209 4.131 4.340 -0.000 0.000 0.204 1537 Q C 2.415 178.165 176.000 -0.417 0.000 0.988 1537 Q CA 2.201 57.556 55.803 -0.748 0.000 0.843 1537 Q CB -0.207 28.101 28.738 -0.716 0.000 0.908 1537 Q HN 0.573 nan 8.270 nan 0.000 0.420 1538 S N 0.671 116.251 115.700 -0.200 0.000 2.406 1538 S HA -0.045 4.425 4.470 -0.000 0.000 0.228 1538 S C 2.012 176.576 174.600 -0.060 0.000 1.020 1538 S CA 0.608 58.749 58.200 -0.099 0.000 0.965 1538 S CB -0.437 62.719 63.200 -0.073 0.000 0.798 1538 S HN 0.235 nan 8.310 nan 0.000 0.488 1539 L N 0.640 121.825 121.223 -0.064 0.000 2.046 1539 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 1539 L C 2.605 179.490 176.870 0.025 0.000 1.077 1539 L CA 1.216 55.985 54.840 -0.119 0.000 0.747 1539 L CB -0.723 41.246 42.059 -0.150 0.000 0.896 1539 L HN 0.306 nan 8.230 nan 0.000 0.432 1540 L N -0.713 120.631 121.223 0.201 0.000 2.072 1540 L HA -0.201 4.139 4.340 -0.000 0.000 0.205 1540 L C 2.535 179.568 176.870 0.271 0.000 1.079 1540 L CA 0.665 55.713 54.840 0.347 0.000 0.752 1540 L CB -0.332 42.003 42.059 0.460 0.000 0.906 1540 L HN 0.214 nan 8.230 nan 0.000 0.436 1541 L N -0.739 120.619 121.223 0.224 0.000 2.093 1541 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 1541 L C 2.589 179.528 176.870 0.114 0.000 1.085 1541 L CA 1.560 56.522 54.840 0.203 0.000 0.755 1541 L CB -0.312 41.860 42.059 0.188 0.000 0.904 1541 L HN 0.094 nan 8.230 nan 0.000 0.435 1542 S N -0.189 115.545 115.700 0.057 0.000 2.370 1542 S HA -0.187 4.283 4.470 -0.000 0.000 0.226 1542 S C 2.106 176.732 174.600 0.043 0.000 1.033 1542 S CA 1.140 59.352 58.200 0.021 0.000 1.011 1542 S CB -0.631 62.544 63.200 -0.041 0.000 0.852 1542 S HN 0.656 nan 8.310 nan 0.000 0.457 1543 A N 1.129 123.999 122.820 0.083 0.000 1.933 1543 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 1543 A C 2.120 179.776 177.584 0.121 0.000 1.175 1543 A CA 1.651 53.773 52.037 0.142 0.000 0.628 1543 A CB -0.611 18.578 19.000 0.316 0.000 0.814 1543 A HN 0.566 nan 8.150 nan 0.000 0.444 1544 Q N -0.370 119.505 119.800 0.125 0.000 2.016 1544 Q HA -0.113 4.227 4.340 -0.000 0.000 0.200 1544 Q C 2.013 178.059 176.000 0.077 0.000 0.978 1544 Q CA 1.611 57.475 55.803 0.102 0.000 0.833 1544 Q CB -0.229 28.582 28.738 0.121 0.000 0.895 1544 Q HN 0.677 nan 8.270 nan 0.000 0.427 1545 I N 0.816 121.430 120.570 0.072 0.000 2.208 1545 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 1545 I C 2.183 178.325 176.117 0.042 0.000 1.097 1545 I CA 1.740 63.072 61.300 0.053 0.000 1.363 1545 I CB -0.293 37.734 38.000 0.045 0.000 1.051 1545 I HN 0.398 nan 8.210 nan 0.000 0.413 1546 T N -1.913 112.665 114.554 0.041 0.000 3.144 1546 T HA 0.294 4.644 4.350 -0.000 0.000 0.249 1546 T C 1.345 176.067 174.700 0.037 0.000 1.089 1546 T CA 0.269 62.388 62.100 0.032 0.000 0.989 1546 T CB 0.125 69.007 68.868 0.023 0.000 0.992 1546 T HN 0.555 nan 8.240 nan 0.000 0.540 1547 G N 1.883 110.710 108.800 0.044 0.000 2.221 1547 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.265 1547 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.265 1547 G C 0.019 174.947 174.900 0.046 0.000 1.041 1547 G CA 0.298 45.422 45.100 0.041 0.000 0.807 1547 G HN 0.606 nan 8.290 nan 0.000 0.502 1548 M N 0.222 119.862 119.600 0.067 0.000 2.198 1548 M HA 0.331 4.811 4.480 -0.000 0.000 0.315 1548 M C 0.756 177.095 176.300 0.065 0.000 1.134 1548 M CA 0.492 55.840 55.300 0.080 0.000 1.171 1548 M CB 0.482 33.165 32.600 0.137 0.000 1.413 1548 M HN 0.112 nan 8.290 nan 0.000 0.467 1549 T N 2.149 116.733 114.554 0.049 0.000 2.767 1549 T HA 0.509 4.859 4.350 -0.000 0.000 0.288 1549 T C -0.367 174.329 174.700 -0.006 0.000 0.963 1549 T CA -0.813 61.294 62.100 0.012 0.000 1.019 1549 T CB 0.579 69.448 68.868 0.002 0.000 0.923 1549 T HN 0.532 nan 8.240 nan 0.000 0.468 1550 V N 1.179 121.058 119.914 -0.059 0.000 2.815 1550 V HA 0.858 4.978 4.120 -0.000 0.000 0.314 1550 V C -0.244 175.743 176.094 -0.178 0.000 1.064 1550 V CA -0.707 61.499 62.300 -0.156 0.000 0.952 1550 V CB 2.033 33.725 31.823 -0.218 0.000 1.020 1550 V HN 0.757 nan 8.190 nan 0.000 0.439 1551 T N 5.053 119.476 114.554 -0.217 0.000 2.786 1551 T HA 0.641 4.991 4.350 -0.000 0.000 0.283 1551 T C -0.305 174.248 174.700 -0.245 0.000 0.992 1551 T CA -0.067 61.919 62.100 -0.190 0.000 0.954 1551 T CB 0.889 69.677 68.868 -0.132 0.000 0.934 1551 T HN 0.642 nan 8.240 nan 0.000 0.440 1552 I N 3.487 123.894 120.570 -0.272 0.000 2.336 1552 I HA 0.367 4.537 4.170 -0.000 0.000 0.292 1552 I C 0.243 176.237 176.117 -0.206 0.000 0.991 1552 I CA -0.727 60.377 61.300 -0.328 0.000 1.227 1552 I CB 1.254 38.915 38.000 -0.565 0.000 1.366 1552 I HN 0.315 nan 8.210 nan 0.000 0.466 1553 K N 4.224 124.544 120.400 -0.133 0.000 2.235 1553 K HA 0.639 4.959 4.320 -0.000 0.000 0.266 1553 K C -0.522 176.052 176.600 -0.043 0.000 0.980 1553 K CA -0.450 55.792 56.287 -0.076 0.000 0.849 1553 K CB 1.956 34.426 32.500 -0.050 0.000 1.098 1553 K HN 0.552 nan 8.250 nan 0.000 0.445 1554 T N 1.031 115.558 114.554 -0.044 0.000 2.977 1554 T HA 0.166 4.516 4.350 -0.000 0.000 0.345 1554 T C -0.384 174.298 174.700 -0.029 0.000 1.562 1554 T CA -0.698 61.386 62.100 -0.026 0.000 1.090 1554 T CB 1.016 69.871 68.868 -0.023 0.000 1.383 1554 T HN 0.651 nan 8.240 nan 0.000 0.484 1555 N N 1.372 120.063 118.700 -0.014 0.000 2.446 1555 N HA 0.229 4.969 4.740 -0.000 0.000 0.179 1555 N C 0.895 176.413 175.510 0.014 0.000 1.054 1555 N CA 0.495 53.547 53.050 0.003 0.000 0.905 1555 N CB 0.243 38.739 38.487 0.015 0.000 0.973 1555 N HN 0.613 nan 8.380 nan 0.000 0.448 1556 A N 0.504 123.307 122.820 -0.028 0.000 3.168 1556 A HA 0.196 4.516 4.320 -0.000 0.000 0.260 1556 A C -0.072 177.346 177.584 -0.278 0.000 1.598 1556 A CA -0.370 51.611 52.037 -0.093 0.000 1.285 1556 A CB -0.576 18.351 19.000 -0.120 0.000 1.149 1556 A HN 0.394 nan 8.150 nan 0.000 0.630 1557 c N 3.111 121.658 118.600 -0.087 0.000 2.756 1557 c HA 0.563 5.133 4.570 -0.000 0.000 0.504 1557 c C 0.174 174.261 174.090 -0.005 0.000 1.028 1557 c CA -0.242 56.036 56.329 -0.085 0.000 1.167 1557 c CB -2.573 39.918 42.510 -0.032 0.000 1.444 1557 c HN 0.847 nan 8.230 nan 0.000 0.577 1558 H N 0.408 119.488 119.070 0.018 0.000 3.017 1558 H HA 0.462 5.018 4.556 -0.000 0.000 0.346 1558 H C -0.715 174.637 175.328 0.040 0.000 1.286 1558 H CA -0.965 55.097 56.048 0.023 0.000 1.120 1558 H CB -0.071 29.708 29.762 0.029 0.000 1.860 1558 H HN 0.133 nan 8.280 nan 0.000 0.542 1559 N N 0.480 119.295 118.700 0.193 0.000 2.411 1559 N HA 0.251 4.991 4.740 -0.000 0.000 0.261 1559 N C 1.189 176.833 175.510 0.223 0.000 1.248 1559 N CA 2.013 55.151 53.050 0.146 0.000 0.885 1559 N CB 0.882 39.438 38.487 0.116 0.000 1.062 1559 N HN 1.096 nan 8.380 nan 0.000 0.471 1560 G N 0.866 109.771 108.800 0.176 0.000 2.195 1560 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.246 1560 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.246 1560 G C 0.537 175.614 174.900 0.295 0.000 0.984 1560 G CA 0.026 45.264 45.100 0.230 0.000 0.633 1560 G HN 0.862 nan 8.290 nan 0.000 0.525 1561 G N 0.393 109.213 108.800 0.032 0.000 2.544 1561 G HA2 0.626 4.585 3.960 -0.000 0.000 0.242 1561 G HA3 0.626 4.585 3.960 -0.000 0.000 0.242 1561 G C 0.704 175.597 174.900 -0.011 0.000 1.247 1561 G CA 0.629 45.629 45.100 -0.167 0.000 0.840 1561 G HN 1.207 nan 8.290 nan 0.000 0.578 1562 G N -0.705 107.986 108.800 -0.183 0.000 2.477 1562 G HA2 0.734 4.694 3.960 -0.000 0.000 0.304 1562 G HA3 0.734 4.694 3.960 -0.000 0.000 0.304 1562 G C -0.822 173.921 174.900 -0.261 0.000 1.175 1562 G CA -0.571 44.101 45.100 -0.714 0.000 0.907 1562 G HN 1.070 nan 8.290 nan 0.000 0.509 1563 F N -1.750 117.929 119.950 -0.451 0.000 2.711 1563 F HA 0.674 5.201 4.527 -0.000 0.000 0.313 1563 F C 0.385 176.069 175.800 -0.193 0.000 1.141 1563 F CA -0.471 57.378 58.000 -0.253 0.000 0.941 1563 F CB 1.770 40.651 39.000 -0.199 0.000 1.349 1563 F HN 0.545 nan 8.300 nan 0.000 0.464 1564 S N -1.931 113.760 115.700 -0.015 0.000 2.617 1564 S HA 0.315 4.785 4.470 -0.000 0.000 0.278 1564 S C -0.498 174.158 174.600 0.094 0.000 1.082 1564 S CA -0.286 57.863 58.200 -0.085 0.000 1.228 1564 S CB -0.219 62.925 63.200 -0.094 0.000 1.130 1564 S HN 0.671 nan 8.310 nan 0.000 0.621 1565 E N 1.594 121.885 120.200 0.152 0.000 2.156 1565 E HA 0.632 4.982 4.350 -0.000 0.000 0.279 1565 E C -1.422 175.208 176.600 0.050 0.000 0.965 1565 E CA -0.619 55.827 56.400 0.077 0.000 0.789 1565 E CB 2.092 31.808 29.700 0.026 0.000 1.098 1565 E HN 0.195 nan 8.360 nan 0.000 0.397 1566 V N 4.482 124.371 119.914 -0.042 0.000 2.760 1566 V HA 0.425 4.545 4.120 -0.000 0.000 0.309 1566 V C -0.362 175.520 176.094 -0.353 0.000 1.077 1566 V CA -0.767 61.374 62.300 -0.264 0.000 0.910 1566 V CB 1.817 33.394 31.823 -0.410 0.000 1.008 1566 V HN 0.591 nan 8.190 nan 0.000 0.424 1567 I N 3.786 124.137 120.570 -0.365 0.000 2.377 1567 I HA 0.511 4.681 4.170 -0.000 0.000 0.293 1567 I C -1.156 174.749 176.117 -0.352 0.000 0.987 1567 I CA -0.276 60.880 61.300 -0.240 0.000 1.185 1567 I CB 1.572 39.503 38.000 -0.115 0.000 1.341 1567 I HN 0.442 nan 8.210 nan 0.000 0.455 1568 F N 5.572 125.525 119.950 0.006 0.000 2.402 1568 F HA 0.532 5.059 4.527 0.000 0.000 0.355 1568 F C 0.555 176.356 175.800 0.003 0.000 1.123 1568 F CA -0.561 57.443 58.000 0.007 0.000 1.021 1568 F CB 0.968 39.977 39.000 0.015 0.000 1.160 1568 F HN 0.327 nan 8.300 nan 0.000 0.451 1569 R N 0.000 120.582 120.500 0.137 0.000 2.786 1569 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 1569 R CA 0.000 56.151 56.100 0.085 0.000 0.921 1569 R CB 0.000 30.323 30.300 0.038 0.000 0.687 1569 R HN 0.000 nan 8.270 nan 0.000 0.535