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_F 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 3.960 3.960 0.000 0.000 0.000 1560 G C 0.000 175.005 174.900 0.174 0.000 0.000 1560 G CA 0.000 45.209 45.100 0.183 0.000 0.000 1561 T N 1.674 116.284 114.554 0.094 0.000 2.570 1561 T HA -0.227 4.123 4.350 0.000 0.000 0.266 1561 T C 2.535 177.264 174.700 0.049 0.000 1.071 1561 T CA 2.167 64.299 62.100 0.055 0.000 1.172 1561 T CB -0.292 68.597 68.868 0.036 0.000 0.864 1561 T HN 0.559 nan 8.240 nan 0.000 0.421 1562 L N 0.802 122.065 121.223 0.067 0.000 2.042 1562 L HA -0.019 4.321 4.340 0.000 0.000 0.210 1562 L C 2.039 178.955 176.870 0.077 0.000 1.076 1562 L CA 1.759 56.634 54.840 0.059 0.000 0.749 1562 L CB -1.050 41.049 42.059 0.066 0.000 0.893 1562 L HN 0.327 nan 8.230 nan 0.000 0.432 1563 F N 0.631 120.581 119.950 0.001 0.000 2.102 1563 F HA -0.099 4.428 4.527 -0.000 0.000 0.298 1563 F C 2.305 178.106 175.800 0.001 0.000 1.105 1563 F CA 1.607 59.607 58.000 0.001 0.000 1.239 1563 F CB -0.947 38.053 39.000 0.001 0.000 0.991 1563 F HN 0.134 nan 8.300 nan 0.000 0.474 1564 A N 0.690 123.347 122.820 -0.271 0.000 1.948 1564 A HA -0.209 4.111 4.320 0.000 0.000 0.220 1564 A C 2.185 179.606 177.584 -0.273 0.000 1.177 1564 A CA 1.928 53.761 52.037 -0.339 0.000 0.636 1564 A CB -1.385 17.558 19.000 -0.095 0.000 0.815 1564 A HN 0.550 nan 8.150 nan 0.000 0.449 1565 L N -0.195 120.935 121.223 -0.155 0.000 2.017 1565 L HA -0.125 4.215 4.340 0.000 0.000 0.208 1565 L C 2.447 179.240 176.870 -0.128 0.000 1.073 1565 L CA 1.981 56.757 54.840 -0.107 0.000 0.745 1565 L CB -0.468 41.561 42.059 -0.049 0.000 0.894 1565 L HN 0.167 nan 8.230 nan 0.000 0.432 1566 V N -0.154 119.675 119.914 -0.141 0.000 2.332 1566 V HA -0.309 3.811 4.120 0.000 0.000 0.248 1566 V C 2.757 178.740 176.094 -0.185 0.000 1.055 1566 V CA 2.115 64.343 62.300 -0.119 0.000 1.038 1566 V CB -0.792 31.003 31.823 -0.047 0.000 0.651 1566 V HN 0.502 nan 8.190 nan 0.000 0.450 1567 R N -0.280 119.996 120.500 -0.373 0.000 2.091 1567 R HA -0.177 4.163 4.340 0.000 0.000 0.238 1567 R C 2.403 178.593 176.300 -0.184 0.000 1.136 1567 R CA 2.132 58.029 56.100 -0.338 0.000 0.959 1567 R CB -0.454 29.508 30.300 -0.564 0.000 0.856 1567 R HN 0.551 nan 8.270 nan 0.000 0.437 1568 T N 0.602 115.056 114.554 -0.167 0.000 2.674 1568 T HA -0.153 4.197 4.350 0.000 0.000 0.265 1568 T C 1.824 176.481 174.700 -0.072 0.000 1.039 1568 T CA 1.495 63.534 62.100 -0.101 0.000 1.150 1568 T CB -0.408 68.408 68.868 -0.086 0.000 0.864 1568 T HN 0.465 nan 8.240 nan 0.000 0.427 1569 A N 1.147 123.926 122.820 -0.068 0.000 1.917 1569 A HA -0.085 4.235 4.320 0.000 0.000 0.219 1569 A C 2.296 179.858 177.584 -0.038 0.000 1.182 1569 A CA 1.491 53.501 52.037 -0.045 0.000 0.633 1569 A CB -0.915 18.063 19.000 -0.038 0.000 0.819 1569 A HN 0.509 nan 8.150 nan 0.000 0.448 1570 L N -1.559 119.636 121.223 -0.046 0.000 2.240 1570 L HA -0.073 4.268 4.340 0.000 0.000 0.211 1570 L C 2.733 179.586 176.870 -0.027 0.000 1.106 1570 L CA 1.165 55.987 54.840 -0.030 0.000 0.793 1570 L CB -0.418 41.625 42.059 -0.026 0.000 0.927 1570 L HN 0.478 nan 8.230 nan 0.000 0.446 1571 R N 1.020 121.497 120.500 -0.038 0.000 2.073 1571 R HA -0.166 4.174 4.340 0.000 0.000 0.234 1571 R C 2.291 178.578 176.300 -0.022 0.000 1.134 1571 R CA 1.579 57.661 56.100 -0.030 0.000 0.952 1571 R CB -0.246 30.031 30.300 -0.037 0.000 0.850 1571 R HN 0.250 nan 8.270 nan 0.000 0.433 1572 I N 1.114 121.669 120.570 -0.025 0.000 2.179 1572 I HA -0.304 3.866 4.170 0.000 0.000 0.242 1572 I C 2.668 178.777 176.117 -0.013 0.000 1.088 1572 I CA 1.527 62.816 61.300 -0.018 0.000 1.357 1572 I CB -0.290 37.698 38.000 -0.020 0.000 1.051 1572 I HN 0.243 nan 8.210 nan 0.000 0.409 1573 K N 0.389 120.781 120.400 -0.013 0.000 2.063 1573 K HA -0.204 4.116 4.320 0.000 0.000 0.208 1573 K C 2.055 178.652 176.600 -0.006 0.000 1.048 1573 K CA 2.052 58.334 56.287 -0.008 0.000 0.928 1573 K CB -0.108 32.387 32.500 -0.007 0.000 0.713 1573 K HN 0.247 nan 8.250 nan 0.000 0.442 1574 T N 0.533 115.083 114.554 -0.007 0.000 2.746 1574 T HA -0.151 4.199 4.350 0.000 0.000 0.267 1574 T C 2.136 176.834 174.700 -0.003 0.000 1.039 1574 T CA 1.874 63.972 62.100 -0.004 0.000 1.142 1574 T CB -0.365 68.500 68.868 -0.004 0.000 0.866 1574 T HN 0.608 nan 8.240 nan 0.000 0.444 1575 E N 1.119 121.316 120.200 -0.005 0.000 2.077 1575 E HA 0.010 4.361 4.350 0.000 0.000 0.193 1575 E C 2.463 179.062 176.600 -0.003 0.000 0.989 1575 E CA 1.472 57.870 56.400 -0.004 0.000 0.800 1575 E CB -1.575 28.121 29.700 -0.006 0.000 0.746 1575 E HN 0.580 nan 8.360 nan 0.000 0.452 1576 G N 0.625 109.423 108.800 -0.003 0.000 2.418 1576 G HA2 -0.345 3.615 3.960 0.000 0.000 0.217 1576 G HA3 -0.345 3.615 3.960 0.000 0.000 0.217 1576 G C 1.744 176.644 174.900 -0.000 0.000 1.158 1576 G CA 1.027 46.126 45.100 -0.002 0.000 0.771 1576 G HN 0.619 nan 8.290 nan 0.000 0.545 1577 N N -0.119 118.581 118.700 -0.000 0.000 2.060 1577 N HA -0.169 4.572 4.740 0.000 0.000 0.195 1577 N C 2.063 177.575 175.510 0.002 0.000 1.028 1577 N CA 1.194 54.245 53.050 0.001 0.000 0.861 1577 N CB -0.167 38.321 38.487 0.001 0.000 1.029 1577 N HN 0.260 nan 8.380 nan 0.000 0.428 1578 L N 1.731 122.955 121.223 0.002 0.000 2.056 1578 L HA -0.111 4.229 4.340 0.000 0.000 0.207 1578 L C 2.493 179.366 176.870 0.004 0.000 1.078 1578 L CA 2.190 57.032 54.840 0.003 0.000 0.749 1578 L CB -1.131 40.930 42.059 0.003 0.000 0.901 1578 L HN 0.214 nan 8.230 nan 0.000 0.433 1579 E N -0.380 119.821 120.200 0.003 0.000 2.031 1579 E HA -0.342 4.008 4.350 0.000 0.000 0.193 1579 E C 2.140 178.743 176.600 0.005 0.000 0.994 1579 E CA 1.609 58.011 56.400 0.004 0.000 0.800 1579 E CB -1.117 28.584 29.700 0.002 0.000 0.752 1579 E HN 0.735 nan 8.360 nan 0.000 0.447 1580 Q N -0.052 119.751 119.800 0.004 0.000 2.112 1580 Q HA -0.082 4.258 4.340 0.000 0.000 0.206 1580 Q C 2.310 178.314 176.000 0.007 0.000 0.987 1580 Q CA 2.572 58.378 55.803 0.005 0.000 0.858 1580 Q CB -0.462 28.278 28.738 0.004 0.000 0.905 1580 Q HN 0.556 nan 8.270 nan 0.000 0.420 1581 A N 0.369 123.193 122.820 0.006 0.000 1.969 1581 A HA -0.185 4.135 4.320 0.000 0.000 0.218 1581 A C 1.872 179.462 177.584 0.010 0.000 1.169 1581 A CA 1.483 53.524 52.037 0.007 0.000 0.635 1581 A CB -0.614 18.390 19.000 0.007 0.000 0.810 1581 A HN 0.496 nan 8.150 nan 0.000 0.445 1582 N N 0.100 118.806 118.700 0.010 0.000 2.142 1582 N HA -0.130 4.610 4.740 0.000 0.000 0.186 1582 N C 1.621 177.141 175.510 0.015 0.000 1.023 1582 N CA 1.549 54.607 53.050 0.013 0.000 0.852 1582 N CB -0.400 38.094 38.487 0.011 0.000 0.998 1582 N HN 0.659 nan 8.380 nan 0.000 0.424 1583 E N 0.880 121.088 120.200 0.013 0.000 2.110 1583 E HA -0.147 4.203 4.350 0.000 0.000 0.193 1583 E C 1.576 178.186 176.600 0.016 0.000 0.988 1583 E CA 0.851 57.259 56.400 0.014 0.000 0.804 1583 E CB -0.039 29.668 29.700 0.010 0.000 0.745 1583 E HN 0.490 nan 8.360 nan 0.000 0.458 1584 E N 0.375 120.584 120.200 0.014 0.000 2.152 1584 E HA -0.158 4.192 4.350 0.000 0.000 0.192 1584 E C 2.007 178.618 176.600 0.018 0.000 0.983 1584 E CA 0.418 56.826 56.400 0.014 0.000 0.818 1584 E CB 0.061 29.767 29.700 0.010 0.000 0.758 1584 E HN 0.102 nan 8.360 nan 0.000 0.467 1585 L N 0.993 122.228 121.223 0.020 0.000 2.068 1585 L HA -0.064 4.276 4.340 0.000 0.000 0.204 1585 L C 2.320 179.212 176.870 0.036 0.000 1.076 1585 L CA 1.534 56.389 54.840 0.023 0.000 0.753 1585 L CB -0.245 41.827 42.059 0.021 0.000 0.910 1585 L HN -0.116 nan 8.230 nan 0.000 0.439 1586 R N -0.406 120.117 120.500 0.039 0.000 2.115 1586 R HA -0.273 4.067 4.340 0.000 0.000 0.239 1586 R C 2.202 178.536 176.300 0.055 0.000 1.133 1586 R CA 2.021 58.151 56.100 0.050 0.000 0.935 1586 R CB -0.645 29.676 30.300 0.036 0.000 0.853 1586 R HN 0.562 nan 8.270 nan 0.000 0.433 1587 A N 0.682 123.526 122.820 0.040 0.000 1.892 1587 A HA -0.200 4.120 4.320 0.000 0.000 0.218 1587 A C 2.186 179.797 177.584 0.045 0.000 1.188 1587 A CA 1.836 53.896 52.037 0.039 0.000 0.631 1587 A CB -0.606 18.410 19.000 0.027 0.000 0.822 1587 A HN 0.400 nan 8.150 nan 0.000 0.447 1588 I N -0.691 119.901 120.570 0.038 0.000 2.202 1588 I HA -0.241 3.929 4.170 0.000 0.000 0.242 1588 I C 2.332 178.475 176.117 0.043 0.000 1.091 1588 I CA 1.294 62.613 61.300 0.031 0.000 1.368 1588 I CB -0.332 37.677 38.000 0.016 0.000 1.058 1588 I HN 0.300 nan 8.210 nan 0.000 0.410 1589 I N 0.632 121.241 120.570 0.065 0.000 2.142 1589 I HA -0.300 3.870 4.170 0.000 0.000 0.240 1589 I C 2.557 178.808 176.117 0.223 0.000 1.078 1589 I CA 1.488 62.849 61.300 0.102 0.000 1.343 1589 I CB -0.406 37.676 38.000 0.137 0.000 1.046 1589 I HN 0.112 nan 8.210 nan 0.000 0.405 1590 K N 0.643 121.175 120.400 0.220 0.000 2.089 1590 K HA -0.288 4.032 4.320 0.000 0.000 0.210 1590 K C 2.205 178.921 176.600 0.193 0.000 1.048 1590 K CA 1.585 58.006 56.287 0.223 0.000 0.926 1590 K CB -0.269 32.297 32.500 0.110 0.000 0.714 1590 K HN 0.251 nan 8.250 nan 0.000 0.448 1591 K N 1.155 121.625 120.400 0.117 0.000 2.217 1591 K HA -0.083 4.237 4.320 0.000 0.000 0.202 1591 K C 1.867 178.510 176.600 0.071 0.000 1.051 1591 K CA 0.950 57.285 56.287 0.080 0.000 0.952 1591 K CB 0.066 32.594 32.500 0.047 0.000 0.736 1591 K HN 0.119 nan 8.250 nan 0.000 0.453 1592 I N -0.562 120.038 120.570 0.050 0.000 2.876 1592 I HA -0.141 4.029 4.170 0.000 0.000 0.264 1592 I C 1.438 177.527 176.117 -0.048 0.000 1.204 1592 I CA 0.418 61.697 61.300 -0.034 0.000 1.485 1592 I CB -0.040 37.893 38.000 -0.112 0.000 1.103 1592 I HN 0.235 nan 8.210 nan 0.000 0.446 1593 W N 1.356 122.656 121.300 -0.001 0.000 2.418 1593 W HA -0.159 4.501 4.660 0.000 0.000 0.292 1593 W C 2.797 179.316 176.519 -0.001 0.000 1.213 1593 W CA 1.556 58.900 57.345 -0.001 0.000 1.283 1593 W CB -0.126 29.334 29.460 -0.001 0.000 1.119 1593 W HN -0.037 nan 8.180 nan 0.000 0.542 1594 K N 0.656 121.197 120.400 0.234 0.000 2.021 1594 K HA -0.033 4.287 4.320 0.000 0.000 0.205 1594 K C 1.664 178.318 176.600 0.090 0.000 1.047 1594 K CA 1.325 57.696 56.287 0.140 0.000 0.943 1594 K CB -1.057 31.502 32.500 0.097 0.000 0.725 1594 K HN 0.157 nan 8.250 nan 0.000 0.439 1595 R N 0.491 121.028 120.500 0.063 0.000 2.303 1595 R HA -0.064 4.276 4.340 0.000 0.000 0.225 1595 R C 2.307 178.620 176.300 0.023 0.000 1.114 1595 R CA 1.728 57.847 56.100 0.031 0.000 1.007 1595 R CB -0.441 29.868 30.300 0.014 0.000 0.861 1595 R HN 0.588 nan 8.270 nan 0.000 0.471 1596 T N -0.779 113.796 114.554 0.035 0.000 2.698 1596 T HA -0.064 4.286 4.350 0.000 0.000 0.260 1596 T C 1.825 176.560 174.700 0.059 0.000 1.044 1596 T CA 1.459 63.578 62.100 0.031 0.000 1.149 1596 T CB -0.145 68.739 68.868 0.027 0.000 0.864 1596 T HN 0.182 nan 8.240 nan 0.000 0.419 1597 S N 1.426 117.182 115.700 0.093 0.000 2.392 1597 S HA -0.144 4.326 4.470 0.000 0.000 0.232 1597 S C 2.054 176.681 174.600 0.046 0.000 1.041 1597 S CA 1.222 59.467 58.200 0.075 0.000 1.026 1597 S CB -0.487 62.760 63.200 0.079 0.000 0.845 1597 S HN 0.350 nan 8.310 nan 0.000 0.465 1598 M N 1.018 120.642 119.600 0.039 0.000 2.144 1598 M HA -0.232 4.248 4.480 0.000 0.000 0.260 1598 M C 2.514 178.825 176.300 0.019 0.000 1.067 1598 M CA 2.038 57.353 55.300 0.025 0.000 1.095 1598 M CB -0.336 32.277 32.600 0.021 0.000 1.365 1598 M HN 0.482 nan 8.290 nan 0.000 0.406 1599 K N -0.529 119.882 120.400 0.018 0.000 2.168 1599 K HA 0.241 4.561 4.320 0.000 0.000 0.201 1599 K C 1.885 178.495 176.600 0.016 0.000 1.049 1599 K CA 1.060 57.355 56.287 0.012 0.000 0.974 1599 K CB -1.748 30.755 32.500 0.005 0.000 0.792 1599 K HN 0.365 nan 8.250 nan 0.000 0.463 1600 L N 1.081 122.319 121.223 0.024 0.000 1.976 1600 L HA 0.263 4.603 4.340 0.000 0.000 0.209 1600 L C 3.310 180.194 176.870 0.024 0.000 1.071 1600 L CA 2.918 57.774 54.840 0.027 0.000 0.746 1600 L CB -1.934 40.150 42.059 0.042 0.000 0.890 1600 L HN 0.693 nan 8.230 nan 0.000 0.432 1601 L N 0.385 121.624 121.223 0.026 0.000 1.976 1601 L HA 0.189 4.529 4.340 0.000 0.000 0.209 1601 L C 1.924 178.803 176.870 0.015 0.000 1.071 1601 L CA 2.857 57.709 54.840 0.020 0.000 0.746 1601 L CB -2.138 39.934 42.059 0.021 0.000 0.890 1601 L HN 0.833 nan 8.230 nan 0.000 0.432 1615 V N 2.091 122.083 119.914 0.129 0.000 2.453 1615 V HA -0.042 4.078 4.120 0.000 0.000 0.252 1615 V C 2.841 179.072 176.094 0.229 0.000 1.068 1615 V CA 2.830 65.277 62.300 0.245 0.000 1.070 1615 V CB -1.142 30.771 31.823 0.150 0.000 0.664 1615 V HN 1.113 nan 8.190 nan 0.000 0.461 1616 G N -0.532 108.348 108.800 0.133 0.000 2.470 1616 G HA2 -0.188 3.772 3.960 0.000 0.000 0.220 1616 G HA3 -0.188 3.772 3.960 0.000 0.000 0.220 1616 G C 1.618 176.615 174.900 0.160 0.000 1.121 1616 G CA 0.409 45.597 45.100 0.146 0.000 0.766 1616 G HN 0.425 nan 8.290 nan 0.000 0.553 1617 K N 0.101 120.547 120.400 0.077 0.000 2.062 1617 K HA 0.035 4.355 4.320 0.000 0.000 0.205 1617 K C 2.095 178.725 176.600 0.050 0.000 1.051 1617 K CA 0.483 56.774 56.287 0.006 0.000 0.941 1617 K CB -0.559 31.870 32.500 -0.118 0.000 0.719 1617 K HN 0.341 nan 8.250 nan 0.000 0.440 1618 F N 0.446 120.460 119.950 0.107 0.000 2.095 1618 F HA -0.236 4.291 4.527 0.000 0.000 0.298 1618 F C 2.532 178.435 175.800 0.172 0.000 1.104 1618 F CA 1.336 59.406 58.000 0.117 0.000 1.232 1618 F CB -0.911 38.151 39.000 0.104 0.000 0.987 1618 F HN 0.046 nan 8.300 nan 0.000 0.475 1619 Y N 0.205 120.674 120.300 0.281 0.000 2.242 1619 Y HA -0.077 4.473 4.550 0.000 0.000 0.291 1619 Y C 2.355 178.403 175.900 0.246 0.000 1.137 1619 Y CA 0.774 59.019 58.100 0.240 0.000 1.181 1619 Y CB -0.778 37.781 38.460 0.165 0.000 0.989 1619 Y HN 0.006 nan 8.280 nan 0.000 0.527 1620 A N -0.696 122.256 122.820 0.220 0.000 1.873 1620 A HA -0.274 4.046 4.320 0.000 0.000 0.218 1620 A C 2.284 179.890 177.584 0.037 0.000 1.193 1620 A CA 2.588 54.681 52.037 0.093 0.000 0.629 1620 A CB -1.446 17.599 19.000 0.075 0.000 0.826 1620 A HN 0.457 nan 8.150 nan 0.000 0.447 1621 T N -0.834 113.772 114.554 0.087 0.000 2.699 1621 T HA -0.198 4.153 4.350 0.000 0.000 0.268 1621 T C 1.581 176.328 174.700 0.079 0.000 1.036 1621 T CA 1.827 63.981 62.100 0.091 0.000 1.147 1621 T CB -0.430 68.522 68.868 0.141 0.000 0.862 1621 T HN 0.540 nan 8.240 nan 0.000 0.446 1622 F N 1.539 121.439 119.950 -0.084 0.000 2.102 1622 F HA 0.016 4.543 4.527 0.000 0.000 0.298 1622 F C 1.940 177.626 175.800 -0.190 0.000 1.105 1622 F CA 1.032 58.938 58.000 -0.156 0.000 1.239 1622 F CB -0.601 38.215 39.000 -0.307 0.000 0.991 1622 F HN 0.057 nan 8.300 nan 0.000 0.474 1623 L N 0.048 121.017 121.223 -0.424 0.000 2.042 1623 L HA -0.250 4.091 4.340 0.000 0.000 0.210 1623 L C 2.521 179.178 176.870 -0.355 0.000 1.076 1623 L CA 1.599 56.158 54.840 -0.469 0.000 0.749 1623 L CB -0.728 41.198 42.059 -0.222 0.000 0.893 1623 L HN 0.222 nan 8.230 nan 0.000 0.432 1624 I N -0.698 119.722 120.570 -0.250 0.000 2.226 1624 I HA -0.313 3.857 4.170 0.000 0.000 0.245 1624 I C 2.645 178.587 176.117 -0.291 0.000 1.100 1624 I CA 1.284 62.415 61.300 -0.282 0.000 1.374 1624 I CB -0.288 37.611 38.000 -0.168 0.000 1.057 1624 I HN 0.320 nan 8.210 nan 0.000 0.413 1625 Q N 0.237 119.954 119.800 -0.140 0.000 2.084 1625 Q HA -0.272 4.069 4.340 0.000 0.000 0.202 1625 Q C 2.179 178.103 176.000 -0.126 0.000 0.978 1625 Q CA 1.657 57.458 55.803 -0.003 0.000 0.844 1625 Q CB -0.215 28.540 28.738 0.028 0.000 0.898 1625 Q HN 0.520 nan 8.270 nan 0.000 0.426 1626 E N 0.035 120.021 120.200 -0.357 0.000 2.110 1626 E HA -0.231 4.119 4.350 0.000 0.000 0.193 1626 E C 1.796 178.285 176.600 -0.186 0.000 0.988 1626 E CA 0.915 57.103 56.400 -0.354 0.000 0.804 1626 E CB -0.083 29.230 29.700 -0.644 0.000 0.745 1626 E HN 0.386 nan 8.360 nan 0.000 0.458 1627 Y N 0.242 120.356 120.300 -0.310 0.000 2.242 1627 Y HA -0.182 4.368 4.550 0.000 0.000 0.291 1627 Y C 1.638 177.454 175.900 -0.140 0.000 1.137 1627 Y CA 1.425 59.364 58.100 -0.269 0.000 1.181 1627 Y CB -0.453 37.761 38.460 -0.411 0.000 0.989 1627 Y HN 0.017 nan 8.280 nan 0.000 0.527 1628 F N 0.514 120.262 119.950 -0.338 0.000 2.171 1628 F HA -0.137 4.390 4.527 0.000 0.000 0.300 1628 F C 2.531 178.241 175.800 -0.149 0.000 1.090 1628 F CA 1.590 59.419 58.000 -0.284 0.000 1.293 1628 F CB -0.889 38.038 39.000 -0.120 0.000 1.013 1628 F HN -0.033 nan 8.300 nan 0.000 0.486 1629 R N 0.252 120.779 120.500 0.045 0.000 2.081 1629 R HA -0.180 4.160 4.340 0.000 0.000 0.235 1629 R C 2.297 178.584 176.300 -0.022 0.000 1.131 1629 R CA 1.569 57.678 56.100 0.015 0.000 0.960 1629 R CB -0.365 29.933 30.300 -0.003 0.000 0.856 1629 R HN 0.258 nan 8.270 nan 0.000 0.436 1630 K N 0.294 120.657 120.400 -0.062 0.000 2.025 1630 K HA -0.183 4.137 4.320 0.000 0.000 0.207 1630 K C 1.964 178.534 176.600 -0.051 0.000 1.049 1630 K CA 1.409 57.667 56.287 -0.048 0.000 0.933 1630 K CB -0.264 32.223 32.500 -0.021 0.000 0.714 1630 K HN 0.031 nan 8.250 nan 0.000 0.438 1631 F N 2.117 121.898 119.950 -0.282 0.000 2.065 1631 F HA -0.200 4.327 4.527 0.000 0.000 0.298 1631 F C 1.770 177.509 175.800 -0.102 0.000 1.112 1631 F CA 1.848 59.715 58.000 -0.221 0.000 1.212 1631 F CB -0.088 38.691 39.000 -0.368 0.000 0.975 1631 F HN -0.049 nan 8.300 nan 0.000 0.476 1632 K N 0.059 120.370 120.400 -0.148 0.000 2.362 1632 K HA -0.101 4.219 4.320 0.000 0.000 0.200 1632 K C 1.831 178.312 176.600 -0.199 0.000 1.046 1632 K CA 1.283 57.450 56.287 -0.200 0.000 0.952 1632 K CB -0.271 32.219 32.500 -0.016 0.000 0.753 1632 K HN 0.361 nan 8.250 nan 0.000 0.466 1633 K N 1.532 121.840 120.400 -0.154 0.000 2.372 1633 K HA 0.049 4.369 4.320 0.000 0.000 0.200 1633 K C 0.572 177.097 176.600 -0.125 0.000 1.022 1633 K CA -0.058 56.161 56.287 -0.113 0.000 1.125 1633 K CB -0.045 32.418 32.500 -0.061 0.000 0.855 1633 K HN 0.126 nan 8.250 nan 0.000 0.524 1634 R N 0.000 120.387 120.500 -0.188 0.000 2.786 1634 R HA 0.000 4.340 4.340 0.000 0.000 0.208 1634 R CA 0.000 56.020 56.100 -0.134 0.000 0.921 1634 R CB 0.000 30.234 30.300 -0.111 0.000 0.687 1634 R HN 0.000 nan 8.270 nan 0.000 0.535