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 3oxq_1_E DATA FIRST_RESID 1560 DATA SEQUENCE GTLFALVRTA LRIKTEGNLE QANEELRAII KKIWKRTSMK LLDXXXXXXX DATA SEQUENCE XXXXTVGKFY ATFLIQEYFR KFKKR 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 1560 G HA2 0.000 nan 3.960 nan 0.000 0.000 1560 G HA3 0.000 3.962 3.960 0.003 0.000 0.000 1560 G C 0.000 175.002 174.900 0.171 0.000 0.000 1560 G CA 0.000 45.207 45.100 0.178 0.000 0.000 1561 T N 1.790 116.400 114.554 0.093 0.000 2.536 1561 T HA -0.269 4.083 4.350 0.003 0.000 0.263 1561 T C 2.534 177.265 174.700 0.053 0.000 1.115 1561 T CA 2.262 64.395 62.100 0.056 0.000 1.180 1561 T CB -0.352 68.538 68.868 0.037 0.000 0.864 1561 T HN 0.592 nan 8.240 nan 0.000 0.419 1562 L N 0.561 121.825 121.223 0.068 0.000 2.013 1562 L HA -0.074 4.268 4.340 0.003 0.000 0.212 1562 L C 2.086 179.006 176.870 0.082 0.000 1.073 1562 L CA 1.883 56.761 54.840 0.063 0.000 0.753 1562 L CB -0.948 41.151 42.059 0.066 0.000 0.890 1562 L HN 0.341 nan 8.230 nan 0.000 0.432 1563 F N 0.513 120.463 119.950 0.001 0.000 2.075 1563 F HA -0.137 4.393 4.527 0.004 0.000 0.297 1563 F C 2.355 178.155 175.800 0.001 0.000 1.113 1563 F CA 1.721 59.722 58.000 0.001 0.000 1.218 1563 F CB -1.020 37.980 39.000 0.001 0.000 0.984 1563 F HN 0.144 nan 8.300 nan 0.000 0.472 1564 A N 0.660 123.335 122.820 -0.242 0.000 1.958 1564 A HA -0.254 4.068 4.320 0.003 0.000 0.221 1564 A C 2.185 179.619 177.584 -0.250 0.000 1.178 1564 A CA 2.111 53.969 52.037 -0.299 0.000 0.642 1564 A CB -1.446 17.508 19.000 -0.076 0.000 0.816 1564 A HN 0.574 nan 8.150 nan 0.000 0.453 1565 L N -0.368 120.767 121.223 -0.147 0.000 2.027 1565 L HA -0.097 4.245 4.340 0.003 0.000 0.206 1565 L C 2.436 179.227 176.870 -0.132 0.000 1.074 1565 L CA 1.923 56.700 54.840 -0.105 0.000 0.745 1565 L CB -0.468 41.562 42.059 -0.049 0.000 0.898 1565 L HN 0.154 nan 8.230 nan 0.000 0.433 1566 V N -0.047 119.776 119.914 -0.151 0.000 2.407 1566 V HA -0.292 3.830 4.120 0.003 0.000 0.248 1566 V C 2.778 178.754 176.094 -0.197 0.000 1.055 1566 V CA 2.081 64.303 62.300 -0.130 0.000 1.049 1566 V CB -0.764 31.021 31.823 -0.062 0.000 0.662 1566 V HN 0.508 nan 8.190 nan 0.000 0.455 1567 R N -0.350 119.923 120.500 -0.379 0.000 2.096 1567 R HA -0.157 4.185 4.340 0.003 0.000 0.235 1567 R C 2.354 178.541 176.300 -0.188 0.000 1.127 1567 R CA 2.004 57.896 56.100 -0.347 0.000 0.968 1567 R CB -0.372 29.587 30.300 -0.567 0.000 0.861 1567 R HN 0.543 nan 8.270 nan 0.000 0.440 1568 T N 0.659 115.113 114.554 -0.166 0.000 2.674 1568 T HA -0.124 4.228 4.350 0.003 0.000 0.265 1568 T C 1.843 176.499 174.700 -0.073 0.000 1.039 1568 T CA 1.440 63.480 62.100 -0.100 0.000 1.150 1568 T CB -0.397 68.420 68.868 -0.084 0.000 0.864 1568 T HN 0.447 nan 8.240 nan 0.000 0.427 1569 A N 1.230 124.008 122.820 -0.070 0.000 1.927 1569 A HA -0.091 4.231 4.320 0.003 0.000 0.220 1569 A C 2.300 179.860 177.584 -0.040 0.000 1.185 1569 A CA 1.509 53.518 52.037 -0.047 0.000 0.639 1569 A CB -0.950 18.026 19.000 -0.040 0.000 0.820 1569 A HN 0.505 nan 8.150 nan 0.000 0.451 1570 L N -1.518 119.676 121.223 -0.049 0.000 2.156 1570 L HA -0.084 4.258 4.340 0.003 0.000 0.208 1570 L C 2.735 179.587 176.870 -0.031 0.000 1.095 1570 L CA 1.229 56.048 54.840 -0.034 0.000 0.770 1570 L CB -0.433 41.607 42.059 -0.032 0.000 0.914 1570 L HN 0.469 nan 8.230 nan 0.000 0.439 1571 R N 0.950 121.425 120.500 -0.042 0.000 2.081 1571 R HA -0.169 4.173 4.340 0.003 0.000 0.235 1571 R C 2.253 178.538 176.300 -0.024 0.000 1.131 1571 R CA 1.533 57.614 56.100 -0.032 0.000 0.960 1571 R CB -0.221 30.055 30.300 -0.039 0.000 0.856 1571 R HN 0.287 nan 8.270 nan 0.000 0.436 1572 I N 0.904 121.458 120.570 -0.026 0.000 2.202 1572 I HA -0.274 3.898 4.170 0.003 0.000 0.242 1572 I C 2.624 178.733 176.117 -0.014 0.000 1.091 1572 I CA 1.365 62.654 61.300 -0.019 0.000 1.368 1572 I CB -0.258 37.730 38.000 -0.020 0.000 1.058 1572 I HN 0.206 nan 8.210 nan 0.000 0.410 1573 K N 0.437 120.828 120.400 -0.015 0.000 2.063 1573 K HA -0.202 4.120 4.320 0.003 0.000 0.208 1573 K C 2.046 178.642 176.600 -0.007 0.000 1.048 1573 K CA 2.037 58.318 56.287 -0.010 0.000 0.928 1573 K CB -0.101 32.394 32.500 -0.009 0.000 0.713 1573 K HN 0.236 nan 8.250 nan 0.000 0.442 1574 T N 0.519 115.068 114.554 -0.008 0.000 2.746 1574 T HA -0.155 4.197 4.350 0.003 0.000 0.267 1574 T C 2.141 176.838 174.700 -0.004 0.000 1.039 1574 T CA 1.889 63.986 62.100 -0.005 0.000 1.142 1574 T CB -0.381 68.484 68.868 -0.005 0.000 0.866 1574 T HN 0.608 nan 8.240 nan 0.000 0.444 1575 E N 1.101 121.297 120.200 -0.006 0.000 2.077 1575 E HA 0.018 4.370 4.350 0.003 0.000 0.193 1575 E C 2.460 179.058 176.600 -0.003 0.000 0.989 1575 E CA 1.450 57.847 56.400 -0.005 0.000 0.800 1575 E CB -1.555 28.141 29.700 -0.007 0.000 0.746 1575 E HN 0.583 nan 8.360 nan 0.000 0.452 1576 G N 0.549 109.346 108.800 -0.004 0.000 2.418 1576 G HA2 -0.327 3.635 3.960 0.003 0.000 0.217 1576 G HA3 -0.327 3.635 3.960 0.003 0.000 0.217 1576 G C 1.738 176.637 174.900 -0.001 0.000 1.158 1576 G CA 0.999 46.098 45.100 -0.002 0.000 0.771 1576 G HN 0.614 nan 8.290 nan 0.000 0.545 1577 N N -0.174 118.526 118.700 -0.001 0.000 2.094 1577 N HA -0.156 4.586 4.740 0.003 0.000 0.191 1577 N C 2.039 177.550 175.510 0.002 0.000 1.023 1577 N CA 1.122 54.173 53.050 0.001 0.000 0.857 1577 N CB -0.143 38.344 38.487 0.001 0.000 1.013 1577 N HN 0.262 nan 8.380 nan 0.000 0.426 1578 L N 1.687 122.911 121.223 0.002 0.000 2.044 1578 L HA -0.073 4.269 4.340 0.003 0.000 0.205 1578 L C 2.482 179.354 176.870 0.004 0.000 1.075 1578 L CA 2.127 56.969 54.840 0.003 0.000 0.747 1578 L CB -1.151 40.909 42.059 0.002 0.000 0.903 1578 L HN 0.199 nan 8.230 nan 0.000 0.435 1579 E N -0.338 119.863 120.200 0.003 0.000 2.058 1579 E HA -0.349 4.003 4.350 0.003 0.000 0.194 1579 E C 2.131 178.734 176.600 0.005 0.000 0.997 1579 E CA 1.661 58.063 56.400 0.003 0.000 0.801 1579 E CB -1.084 28.617 29.700 0.002 0.000 0.746 1579 E HN 0.745 nan 8.360 nan 0.000 0.450 1580 Q N -0.147 119.655 119.800 0.004 0.000 2.096 1580 Q HA -0.006 4.336 4.340 0.003 0.000 0.204 1580 Q C 2.310 178.314 176.000 0.006 0.000 0.982 1580 Q CA 2.341 58.147 55.803 0.005 0.000 0.850 1580 Q CB -0.414 28.326 28.738 0.004 0.000 0.901 1580 Q HN 0.542 nan 8.270 nan 0.000 0.422 1581 A N 0.456 123.279 122.820 0.006 0.000 1.930 1581 A HA -0.174 4.148 4.320 0.003 0.000 0.217 1581 A C 1.882 179.472 177.584 0.010 0.000 1.175 1581 A CA 1.465 53.506 52.037 0.007 0.000 0.627 1581 A CB -0.628 18.376 19.000 0.006 0.000 0.815 1581 A HN 0.488 nan 8.150 nan 0.000 0.443 1582 N N 0.107 118.813 118.700 0.010 0.000 2.188 1582 N HA -0.132 4.610 4.740 0.003 0.000 0.184 1582 N C 1.616 177.135 175.510 0.015 0.000 1.018 1582 N CA 1.535 54.592 53.050 0.013 0.000 0.858 1582 N CB -0.355 38.139 38.487 0.011 0.000 0.989 1582 N HN 0.667 nan 8.380 nan 0.000 0.426 1583 E N 0.867 121.075 120.200 0.013 0.000 2.106 1583 E HA -0.126 4.227 4.350 0.003 0.000 0.192 1583 E C 1.613 178.223 176.600 0.016 0.000 0.984 1583 E CA 0.780 57.188 56.400 0.014 0.000 0.806 1583 E CB -0.027 29.679 29.700 0.010 0.000 0.750 1583 E HN 0.475 nan 8.360 nan 0.000 0.458 1584 E N 0.547 120.756 120.200 0.014 0.000 2.106 1584 E HA -0.180 4.172 4.350 0.003 0.000 0.192 1584 E C 2.049 178.660 176.600 0.018 0.000 0.984 1584 E CA 0.546 56.954 56.400 0.014 0.000 0.806 1584 E CB 0.015 29.721 29.700 0.010 0.000 0.750 1584 E HN 0.095 nan 8.360 nan 0.000 0.458 1585 L N 1.101 122.336 121.223 0.019 0.000 2.044 1585 L HA -0.106 4.236 4.340 0.003 0.000 0.205 1585 L C 2.342 179.234 176.870 0.037 0.000 1.075 1585 L CA 1.637 56.491 54.840 0.024 0.000 0.747 1585 L CB -0.269 41.803 42.059 0.021 0.000 0.903 1585 L HN -0.103 nan 8.230 nan 0.000 0.435 1586 R N -0.533 119.991 120.500 0.039 0.000 2.113 1586 R HA -0.254 4.088 4.340 0.003 0.000 0.244 1586 R C 2.170 178.504 176.300 0.056 0.000 1.142 1586 R CA 1.840 57.971 56.100 0.051 0.000 0.953 1586 R CB -0.543 29.779 30.300 0.037 0.000 0.860 1586 R HN 0.570 nan 8.270 nan 0.000 0.438 1587 A N 0.532 123.376 122.820 0.041 0.000 1.902 1587 A HA -0.152 4.170 4.320 0.003 0.000 0.217 1587 A C 2.136 179.747 177.584 0.046 0.000 1.181 1587 A CA 1.499 53.560 52.037 0.040 0.000 0.623 1587 A CB -0.446 18.570 19.000 0.027 0.000 0.818 1587 A HN 0.362 nan 8.150 nan 0.000 0.443 1588 I N -0.677 119.916 120.570 0.038 0.000 2.286 1588 I HA -0.212 3.960 4.170 0.003 0.000 0.245 1588 I C 2.282 178.425 176.117 0.043 0.000 1.104 1588 I CA 1.105 62.424 61.300 0.031 0.000 1.397 1588 I CB -0.297 37.712 38.000 0.015 0.000 1.072 1588 I HN 0.279 nan 8.210 nan 0.000 0.417 1589 I N 0.722 121.332 120.570 0.065 0.000 2.142 1589 I HA -0.310 3.862 4.170 0.003 0.000 0.240 1589 I C 2.539 178.791 176.117 0.225 0.000 1.078 1589 I CA 1.535 62.898 61.300 0.104 0.000 1.343 1589 I CB -0.404 37.681 38.000 0.141 0.000 1.046 1589 I HN 0.108 nan 8.210 nan 0.000 0.405 1590 K N 0.595 121.127 120.400 0.220 0.000 2.089 1590 K HA -0.283 4.039 4.320 0.003 0.000 0.210 1590 K C 2.205 178.924 176.600 0.198 0.000 1.048 1590 K CA 1.539 57.962 56.287 0.226 0.000 0.926 1590 K CB -0.258 32.309 32.500 0.111 0.000 0.714 1590 K HN 0.256 nan 8.250 nan 0.000 0.448 1591 K N 1.195 121.666 120.400 0.118 0.000 2.155 1591 K HA -0.082 4.240 4.320 0.003 0.000 0.203 1591 K C 1.872 178.511 176.600 0.065 0.000 1.052 1591 K CA 0.945 57.280 56.287 0.079 0.000 0.948 1591 K CB 0.063 32.590 32.500 0.046 0.000 0.728 1591 K HN 0.110 nan 8.250 nan 0.000 0.448 1592 I N -0.515 120.078 120.570 0.039 0.000 2.876 1592 I HA -0.151 4.021 4.170 0.003 0.000 0.264 1592 I C 1.526 177.604 176.117 -0.064 0.000 1.204 1592 I CA 0.485 61.757 61.300 -0.047 0.000 1.485 1592 I CB -0.076 37.848 38.000 -0.126 0.000 1.103 1592 I HN 0.235 nan 8.210 nan 0.000 0.446 1593 W N 1.450 122.750 121.300 -0.001 0.000 2.388 1593 W HA -0.197 4.467 4.660 0.006 0.000 0.294 1593 W C 2.846 179.365 176.519 -0.001 0.000 1.212 1593 W CA 1.737 59.081 57.345 -0.001 0.000 1.271 1593 W CB -0.217 29.243 29.460 -0.001 0.000 1.126 1593 W HN -0.026 nan 8.180 nan 0.000 0.535 1594 K N 0.685 121.225 120.400 0.232 0.000 1.991 1594 K HA -0.037 4.285 4.320 0.003 0.000 0.207 1594 K C 1.937 178.590 176.600 0.087 0.000 1.045 1594 K CA 2.114 58.484 56.287 0.138 0.000 0.937 1594 K CB -1.724 30.835 32.500 0.097 0.000 0.720 1594 K HN 0.181 nan 8.250 nan 0.000 0.438 1595 R N 0.678 121.213 120.500 0.058 0.000 2.200 1595 R HA -0.017 4.325 4.340 0.003 0.000 0.234 1595 R C 2.715 179.027 176.300 0.019 0.000 1.127 1595 R CA 2.597 58.714 56.100 0.028 0.000 0.989 1595 R CB -2.006 28.301 30.300 0.011 0.000 0.869 1595 R HN 0.814 nan 8.270 nan 0.000 0.459 1596 T N -1.465 113.103 114.554 0.023 0.000 3.009 1596 T HA 0.345 4.697 4.350 0.003 0.000 0.258 1596 T C 2.624 177.353 174.700 0.048 0.000 1.063 1596 T CA 1.834 63.937 62.100 0.006 0.000 1.139 1596 T CB -0.338 68.493 68.868 -0.062 0.000 0.890 1596 T HN 0.597 nan 8.240 nan 0.000 0.471 1597 S N 0.872 116.630 115.700 0.097 0.000 2.368 1597 S HA 0.040 4.512 4.470 0.003 0.000 0.225 1597 S C 2.277 176.910 174.600 0.055 0.000 1.030 1597 S CA 1.872 60.128 58.200 0.093 0.000 0.999 1597 S CB -0.519 62.749 63.200 0.114 0.000 0.844 1597 S HN 0.546 nan 8.310 nan 0.000 0.459 1598 M N 0.831 120.459 119.600 0.046 0.000 2.267 1598 M HA -0.117 4.365 4.480 0.003 0.000 0.263 1598 M C 2.198 178.510 176.300 0.021 0.000 1.063 1598 M CA 1.890 57.208 55.300 0.030 0.000 1.090 1598 M CB -0.133 32.483 32.600 0.027 0.000 1.392 1598 M HN 0.443 nan 8.290 nan 0.000 0.422 1599 K N -0.695 119.716 120.400 0.018 0.000 2.374 1599 K HA 0.370 4.693 4.320 0.003 0.000 0.196 1599 K C 1.397 178.004 176.600 0.012 0.000 1.023 1599 K CA 0.903 57.196 56.287 0.010 0.000 1.103 1599 K CB -1.357 31.143 32.500 0.001 0.000 0.848 1599 K HN 0.459 nan 8.250 nan 0.000 0.528 1600 L N -0.767 120.468 121.223 0.021 0.000 2.189 1600 L HA 0.628 4.970 4.340 0.003 0.000 0.199 1600 L C 2.445 179.327 176.870 0.020 0.000 1.074 1600 L CA 1.024 55.877 54.840 0.022 0.000 0.783 1600 L CB -1.311 40.769 42.059 0.034 0.000 0.955 1600 L HN 0.635 nan 8.230 nan 0.000 0.460 1601 L N 1.159 122.396 121.223 0.023 0.000 2.544 1601 L HA 0.543 4.886 4.340 0.003 0.000 0.240 1601 L C 0.094 176.972 176.870 0.013 0.000 1.421 1601 L CA 0.828 55.679 54.840 0.018 0.000 1.206 1601 L CB -1.871 40.200 42.059 0.020 0.000 1.463 1601 L HN 0.795 nan 8.230 nan 0.000 0.437 1615 V N 1.908 121.892 119.914 0.116 0.000 2.453 1615 V HA 0.112 4.234 4.120 0.003 0.000 0.252 1615 V C 2.574 178.804 176.094 0.227 0.000 1.068 1615 V CA 2.955 65.404 62.300 0.248 0.000 1.070 1615 V CB -1.388 30.537 31.823 0.170 0.000 0.664 1615 V HN 1.312 nan 8.190 nan 0.000 0.461 1616 G N -0.420 108.456 108.800 0.127 0.000 2.470 1616 G HA2 -0.100 3.862 3.960 0.003 0.000 0.220 1616 G HA3 -0.100 3.862 3.960 0.003 0.000 0.220 1616 G C 1.732 176.721 174.900 0.148 0.000 1.121 1616 G CA 1.654 46.837 45.100 0.139 0.000 0.766 1616 G HN 0.853 nan 8.290 nan 0.000 0.553 1617 K N 0.327 120.761 120.400 0.057 0.000 2.116 1617 K HA 0.207 4.529 4.320 0.003 0.000 0.203 1617 K C 2.021 178.635 176.600 0.024 0.000 1.052 1617 K CA 1.031 57.307 56.287 -0.018 0.000 0.952 1617 K CB -0.794 31.618 32.500 -0.147 0.000 0.729 1617 K HN 0.245 nan 8.250 nan 0.000 0.446 1618 F N -0.375 119.641 119.950 0.109 0.000 2.095 1618 F HA -0.060 4.469 4.527 0.004 0.000 0.298 1618 F C 2.340 178.243 175.800 0.171 0.000 1.104 1618 F CA 1.454 59.525 58.000 0.119 0.000 1.232 1618 F CB -0.672 38.393 39.000 0.108 0.000 0.987 1618 F HN 0.357 nan 8.300 nan 0.000 0.475 1619 Y N 0.176 120.646 120.300 0.284 0.000 2.314 1619 Y HA 0.012 4.564 4.550 0.004 0.000 0.293 1619 Y C 2.332 178.382 175.900 0.250 0.000 1.129 1619 Y CA 0.642 58.892 58.100 0.250 0.000 1.201 1619 Y CB -0.687 37.878 38.460 0.174 0.000 0.999 1619 Y HN -0.006 nan 8.280 nan 0.000 0.541 1620 A N -0.679 122.274 122.820 0.221 0.000 1.892 1620 A HA -0.268 4.054 4.320 0.003 0.000 0.218 1620 A C 2.275 179.877 177.584 0.029 0.000 1.188 1620 A CA 2.555 54.647 52.037 0.092 0.000 0.631 1620 A CB -1.408 17.636 19.000 0.073 0.000 0.822 1620 A HN 0.456 nan 8.150 nan 0.000 0.447 1621 T N -0.993 113.610 114.554 0.082 0.000 2.720 1621 T HA -0.144 4.208 4.350 0.003 0.000 0.268 1621 T C 1.579 176.316 174.700 0.061 0.000 1.037 1621 T CA 1.659 63.808 62.100 0.082 0.000 1.144 1621 T CB -0.402 68.549 68.868 0.137 0.000 0.864 1621 T HN 0.529 nan 8.240 nan 0.000 0.444 1622 F N 1.765 121.662 119.950 -0.088 0.000 2.102 1622 F HA -0.041 4.489 4.527 0.005 0.000 0.298 1622 F C 1.924 177.603 175.800 -0.201 0.000 1.105 1622 F CA 1.170 59.068 58.000 -0.169 0.000 1.239 1622 F CB -0.627 38.185 39.000 -0.314 0.000 0.991 1622 F HN 0.055 nan 8.300 nan 0.000 0.474 1623 L N 0.067 120.998 121.223 -0.486 0.000 2.042 1623 L HA -0.259 4.083 4.340 0.003 0.000 0.210 1623 L C 2.524 179.180 176.870 -0.357 0.000 1.076 1623 L CA 1.652 56.205 54.840 -0.479 0.000 0.749 1623 L CB -0.765 41.164 42.059 -0.217 0.000 0.893 1623 L HN 0.236 nan 8.230 nan 0.000 0.432 1624 I N -0.744 119.672 120.570 -0.258 0.000 2.179 1624 I HA -0.307 3.865 4.170 0.003 0.000 0.242 1624 I C 2.668 178.601 176.117 -0.307 0.000 1.088 1624 I CA 1.284 62.411 61.300 -0.289 0.000 1.357 1624 I CB -0.320 37.572 38.000 -0.179 0.000 1.051 1624 I HN 0.309 nan 8.210 nan 0.000 0.409 1625 Q N 0.323 120.031 119.800 -0.155 0.000 2.096 1625 Q HA -0.282 4.060 4.340 0.003 0.000 0.204 1625 Q C 2.210 178.122 176.000 -0.146 0.000 0.982 1625 Q CA 1.794 57.582 55.803 -0.025 0.000 0.850 1625 Q CB -0.241 28.503 28.738 0.011 0.000 0.901 1625 Q HN 0.501 nan 8.270 nan 0.000 0.422 1626 E N -0.001 119.969 120.200 -0.383 0.000 2.085 1626 E HA -0.251 4.101 4.350 0.003 0.000 0.194 1626 E C 1.854 178.335 176.600 -0.199 0.000 0.994 1626 E CA 1.122 57.301 56.400 -0.367 0.000 0.801 1626 E CB -0.140 29.165 29.700 -0.660 0.000 0.743 1626 E HN 0.374 nan 8.360 nan 0.000 0.453 1627 Y N 0.452 120.558 120.300 -0.322 0.000 2.145 1627 Y HA -0.249 4.302 4.550 0.001 0.000 0.286 1627 Y C 1.798 177.600 175.900 -0.163 0.000 1.145 1627 Y CA 1.782 59.711 58.100 -0.285 0.000 1.148 1627 Y CB -0.631 37.577 38.460 -0.420 0.000 0.981 1627 Y HN 0.035 nan 8.280 nan 0.000 0.507 1628 F N 0.456 120.185 119.950 -0.367 0.000 2.120 1628 F HA -0.201 4.326 4.527 0.000 0.000 0.300 1628 F C 2.583 178.288 175.800 -0.159 0.000 1.095 1628 F CA 1.785 59.601 58.000 -0.307 0.000 1.249 1628 F CB -0.978 37.936 39.000 -0.144 0.000 0.995 1628 F HN -0.008 nan 8.300 nan 0.000 0.480 1629 R N 0.196 120.719 120.500 0.038 0.000 2.081 1629 R HA -0.173 4.169 4.340 0.003 0.000 0.235 1629 R C 2.304 178.594 176.300 -0.015 0.000 1.131 1629 R CA 1.511 57.621 56.100 0.017 0.000 0.960 1629 R CB -0.355 29.943 30.300 -0.003 0.000 0.856 1629 R HN 0.262 nan 8.270 nan 0.000 0.436 1630 K N 0.263 120.626 120.400 -0.062 0.000 2.026 1630 K HA -0.189 4.133 4.320 0.003 0.000 0.208 1630 K C 1.952 178.525 176.600 -0.045 0.000 1.048 1630 K CA 1.467 57.725 56.287 -0.048 0.000 0.929 1630 K CB -0.272 32.211 32.500 -0.028 0.000 0.713 1630 K HN 0.024 nan 8.250 nan 0.000 0.439 1631 F N 2.096 121.886 119.950 -0.267 0.000 2.065 1631 F HA -0.222 4.305 4.527 0.000 0.000 0.298 1631 F C 1.802 177.543 175.800 -0.098 0.000 1.112 1631 F CA 1.893 59.770 58.000 -0.206 0.000 1.212 1631 F CB -0.073 38.725 39.000 -0.336 0.000 0.975 1631 F HN -0.038 nan 8.300 nan 0.000 0.476 1632 K N -0.392 119.987 120.400 -0.034 0.000 2.280 1632 K HA -0.111 4.211 4.320 0.003 0.000 0.202 1632 K C 1.812 178.318 176.600 -0.156 0.000 1.047 1632 K CA 1.125 57.349 56.287 -0.106 0.000 0.942 1632 K CB -0.065 32.457 32.500 0.036 0.000 0.739 1632 K HN 0.038 nan 8.250 nan 0.000 0.457 1633 K N 0.777 121.102 120.400 -0.126 0.000 2.358 1633 K HA 0.057 4.379 4.320 0.003 0.000 0.197 1633 K C 0.132 176.659 176.600 -0.122 0.000 1.025 1633 K CA 0.005 56.233 56.287 -0.098 0.000 1.104 1633 K CB 0.155 32.623 32.500 -0.053 0.000 0.855 1633 K HN 0.287 nan 8.250 nan 0.000 0.531 1634 R N 0.000 120.384 120.500 -0.194 0.000 2.786 1634 R HA 0.000 4.342 4.340 0.003 0.000 0.208 1634 R CA 0.000 56.007 56.100 -0.155 0.000 0.921 1634 R CB 0.000 30.212 30.300 -0.147 0.000 0.687 1634 R HN 0.000 nan 8.270 nan 0.000 0.535