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 3g43_1_E DATA FIRST_RESID 1607 DATA SEQUENCE GSTLFALVRT ALRIKTEGNL EQANEELRAI IKKIWKRTSM KLLDQVVXXX DATA SEQUENCE XXXXXTVGKF YATFLIQEYF RKFKKR 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 1607 G HA2 0.000 nan 3.960 nan 0.000 0.000 1607 G HA3 0.000 3.958 3.960 -0.003 0.000 0.000 1607 G C 0.000 174.923 174.900 0.038 0.000 0.000 1607 G CA 0.000 45.114 45.100 0.023 0.000 0.000 1608 S N -2.111 113.620 115.700 0.051 0.000 3.482 1608 S HA -0.223 4.245 4.470 -0.003 0.000 0.294 1608 S C 1.412 176.095 174.600 0.138 0.000 1.244 1608 S CA 2.512 60.771 58.200 0.098 0.000 0.911 1608 S CB -1.481 61.764 63.200 0.076 0.000 1.070 1608 S HN 1.599 nan 8.310 nan 0.000 0.614 1609 T N -0.103 114.506 114.554 0.092 0.000 3.009 1609 T HA 0.200 4.548 4.350 -0.003 0.000 0.258 1609 T C 1.500 176.239 174.700 0.066 0.000 1.063 1609 T CA 1.107 63.249 62.100 0.069 0.000 1.139 1609 T CB -0.116 68.777 68.868 0.041 0.000 0.890 1609 T HN 0.446 nan 8.240 nan 0.000 0.471 1610 L N 0.717 121.989 121.223 0.082 0.000 2.109 1610 L HA 0.196 4.534 4.340 -0.003 0.000 0.207 1610 L C 1.817 178.745 176.870 0.096 0.000 1.086 1610 L CA 1.632 56.514 54.840 0.070 0.000 0.760 1610 L CB -0.973 41.128 42.059 0.071 0.000 0.910 1610 L HN 0.323 nan 8.230 nan 0.000 0.437 1611 F N 0.717 120.667 119.950 0.001 0.000 2.134 1611 F HA -0.157 4.369 4.527 -0.003 0.000 0.299 1611 F C 2.306 178.106 175.800 0.001 0.000 1.097 1611 F CA 1.476 59.476 58.000 0.001 0.000 1.264 1611 F CB -0.808 38.192 39.000 0.001 0.000 1.001 1611 F HN 0.145 nan 8.300 nan 0.000 0.479 1612 A N 0.280 123.029 122.820 -0.118 0.000 1.940 1612 A HA -0.172 4.146 4.320 -0.003 0.000 0.219 1612 A C 2.140 179.607 177.584 -0.196 0.000 1.176 1612 A CA 1.783 53.696 52.037 -0.207 0.000 0.631 1612 A CB -1.244 17.727 19.000 -0.047 0.000 0.814 1612 A HN 0.509 nan 8.150 nan 0.000 0.446 1613 L N -0.171 120.984 121.223 -0.114 0.000 2.005 1613 L HA -0.086 4.252 4.340 -0.003 0.000 0.207 1613 L C 2.416 179.218 176.870 -0.113 0.000 1.072 1613 L CA 1.935 56.724 54.840 -0.085 0.000 0.744 1613 L CB -0.587 41.449 42.059 -0.038 0.000 0.895 1613 L HN 0.147 nan 8.230 nan 0.000 0.433 1614 V N -0.078 119.761 119.914 -0.125 0.000 2.332 1614 V HA -0.308 3.810 4.120 -0.003 0.000 0.248 1614 V C 2.781 178.763 176.094 -0.187 0.000 1.055 1614 V CA 2.119 64.350 62.300 -0.116 0.000 1.038 1614 V CB -0.768 31.020 31.823 -0.058 0.000 0.651 1614 V HN 0.473 nan 8.190 nan 0.000 0.450 1615 R N -0.351 119.932 120.500 -0.362 0.000 2.081 1615 R HA -0.166 4.172 4.340 -0.003 0.000 0.235 1615 R C 2.440 178.620 176.300 -0.201 0.000 1.131 1615 R CA 2.057 57.933 56.100 -0.373 0.000 0.960 1615 R CB -0.458 29.471 30.300 -0.617 0.000 0.856 1615 R HN 0.535 nan 8.270 nan 0.000 0.436 1616 T N 0.322 114.774 114.554 -0.169 0.000 2.746 1616 T HA -0.124 4.224 4.350 -0.003 0.000 0.267 1616 T C 1.728 176.382 174.700 -0.076 0.000 1.039 1616 T CA 1.314 63.352 62.100 -0.103 0.000 1.142 1616 T CB -0.202 68.616 68.868 -0.083 0.000 0.866 1616 T HN 0.421 nan 8.240 nan 0.000 0.444 1617 A N 1.305 124.080 122.820 -0.075 0.000 1.873 1617 A HA 0.040 4.358 4.320 -0.003 0.000 0.215 1617 A C 2.297 179.854 177.584 -0.045 0.000 1.186 1617 A CA 1.124 53.130 52.037 -0.051 0.000 0.616 1617 A CB -0.828 18.146 19.000 -0.043 0.000 0.823 1617 A HN 0.467 nan 8.150 nan 0.000 0.442 1618 L N -0.990 120.200 121.223 -0.056 0.000 2.083 1618 L HA -0.197 4.141 4.340 -0.003 0.000 0.209 1618 L C 2.757 179.605 176.870 -0.037 0.000 1.083 1618 L CA 1.700 56.516 54.840 -0.041 0.000 0.752 1618 L CB -0.512 41.520 42.059 -0.044 0.000 0.899 1618 L HN 0.419 nan 8.230 nan 0.000 0.433 1619 R N 1.205 121.675 120.500 -0.049 0.000 2.073 1619 R HA -0.150 4.188 4.340 -0.003 0.000 0.234 1619 R C 2.051 178.335 176.300 -0.027 0.000 1.134 1619 R CA 1.735 57.813 56.100 -0.038 0.000 0.952 1619 R CB -0.727 29.544 30.300 -0.047 0.000 0.850 1619 R HN 0.257 nan 8.270 nan 0.000 0.433 1620 I N 0.618 121.171 120.570 -0.029 0.000 2.163 1620 I HA -0.302 3.866 4.170 -0.003 0.000 0.243 1620 I C 2.527 178.634 176.117 -0.016 0.000 1.085 1620 I CA 1.794 63.081 61.300 -0.021 0.000 1.347 1620 I CB -0.378 37.609 38.000 -0.022 0.000 1.044 1620 I HN 0.291 nan 8.210 nan 0.000 0.408 1621 K N 0.533 120.923 120.400 -0.017 0.000 2.057 1621 K HA -0.179 4.139 4.320 -0.003 0.000 0.207 1621 K C 2.055 178.650 176.600 -0.009 0.000 1.049 1621 K CA 1.987 58.267 56.287 -0.011 0.000 0.931 1621 K CB -0.081 32.413 32.500 -0.011 0.000 0.714 1621 K HN 0.224 nan 8.250 nan 0.000 0.440 1622 T N 1.250 115.798 114.554 -0.010 0.000 2.746 1622 T HA -0.120 4.228 4.350 -0.003 0.000 0.267 1622 T C 1.379 176.076 174.700 -0.005 0.000 1.039 1622 T CA 1.630 63.726 62.100 -0.006 0.000 1.142 1622 T CB -0.173 68.691 68.868 -0.007 0.000 0.866 1622 T HN 0.412 nan 8.240 nan 0.000 0.444 1623 E N 0.514 120.710 120.200 -0.008 0.000 2.153 1623 E HA -0.047 4.301 4.350 -0.003 0.000 0.194 1623 E C 2.531 179.128 176.600 -0.004 0.000 0.988 1623 E CA 0.828 57.225 56.400 -0.006 0.000 0.811 1623 E CB -0.305 29.390 29.700 -0.008 0.000 0.746 1623 E HN 0.548 nan 8.360 nan 0.000 0.466 1624 G N 1.192 109.989 108.800 -0.005 0.000 2.394 1624 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.215 1624 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.215 1624 G C 1.280 176.180 174.900 -0.001 0.000 1.165 1624 G CA 0.634 45.732 45.100 -0.003 0.000 0.784 1624 G HN 0.191 nan 8.290 nan 0.000 0.535 1625 N N -0.168 118.531 118.700 -0.001 0.000 2.104 1625 N HA -0.123 4.615 4.740 -0.003 0.000 0.190 1625 N C 2.053 177.565 175.510 0.002 0.000 1.024 1625 N CA 0.879 53.929 53.050 0.001 0.000 0.853 1625 N CB -0.124 38.363 38.487 0.001 0.000 1.008 1625 N HN 0.217 nan 8.380 nan 0.000 0.424 1626 L N 1.761 122.985 121.223 0.001 0.000 2.017 1626 L HA -0.140 4.198 4.340 -0.003 0.000 0.208 1626 L C 2.211 179.083 176.870 0.004 0.000 1.073 1626 L CA 1.777 56.618 54.840 0.003 0.000 0.745 1626 L CB -0.685 41.375 42.059 0.002 0.000 0.894 1626 L HN 0.062 nan 8.230 nan 0.000 0.432 1627 E N -0.412 119.789 120.200 0.002 0.000 2.077 1627 E HA -0.300 4.048 4.350 -0.003 0.000 0.193 1627 E C 2.259 178.862 176.600 0.004 0.000 0.989 1627 E CA 1.854 58.256 56.400 0.003 0.000 0.800 1627 E CB -0.391 29.310 29.700 0.002 0.000 0.746 1627 E HN 0.681 nan 8.360 nan 0.000 0.452 1628 Q N -0.483 119.319 119.800 0.004 0.000 2.124 1628 Q HA -0.142 4.196 4.340 -0.003 0.000 0.202 1628 Q C 2.020 178.023 176.000 0.006 0.000 0.977 1628 Q CA 1.688 57.494 55.803 0.005 0.000 0.850 1628 Q CB -0.305 28.435 28.738 0.004 0.000 0.901 1628 Q HN 0.335 nan 8.270 nan 0.000 0.429 1629 A N 0.769 123.593 122.820 0.006 0.000 1.898 1629 A HA -0.208 4.110 4.320 -0.003 0.000 0.216 1629 A C 1.695 179.285 177.584 0.010 0.000 1.181 1629 A CA 1.664 53.705 52.037 0.007 0.000 0.620 1629 A CB -0.754 18.250 19.000 0.006 0.000 0.819 1629 A HN 0.608 nan 8.150 nan 0.000 0.442 1630 N N -0.211 118.495 118.700 0.010 0.000 2.142 1630 N HA -0.186 4.551 4.740 -0.003 0.000 0.186 1630 N C 1.875 177.394 175.510 0.015 0.000 1.023 1630 N CA 1.381 54.438 53.050 0.012 0.000 0.852 1630 N CB -0.199 38.295 38.487 0.011 0.000 0.998 1630 N HN 0.814 nan 8.380 nan 0.000 0.424 1631 E N 1.136 121.343 120.200 0.012 0.000 2.106 1631 E HA -0.210 4.138 4.350 -0.003 0.000 0.192 1631 E C 1.495 178.105 176.600 0.016 0.000 0.984 1631 E CA 1.041 57.449 56.400 0.013 0.000 0.806 1631 E CB -0.081 29.625 29.700 0.010 0.000 0.750 1631 E HN 0.268 nan 8.360 nan 0.000 0.458 1632 E N 0.672 120.881 120.200 0.014 0.000 2.077 1632 E HA -0.150 4.197 4.350 -0.003 0.000 0.193 1632 E C 1.920 178.532 176.600 0.019 0.000 0.989 1632 E CA 0.915 57.324 56.400 0.015 0.000 0.800 1632 E CB -0.179 29.528 29.700 0.011 0.000 0.746 1632 E HN 0.284 nan 8.360 nan 0.000 0.452 1633 L N 0.832 122.067 121.223 0.020 0.000 2.017 1633 L HA -0.156 4.182 4.340 -0.003 0.000 0.208 1633 L C 2.004 178.896 176.870 0.037 0.000 1.073 1633 L CA 1.757 56.611 54.840 0.024 0.000 0.745 1633 L CB -0.229 41.843 42.059 0.022 0.000 0.894 1633 L HN 0.008 nan 8.230 nan 0.000 0.432 1634 R N -0.511 120.012 120.500 0.037 0.000 2.091 1634 R HA -0.149 4.189 4.340 -0.003 0.000 0.238 1634 R C 2.224 178.557 176.300 0.055 0.000 1.136 1634 R CA 1.351 57.481 56.100 0.049 0.000 0.959 1634 R CB -0.807 29.514 30.300 0.036 0.000 0.856 1634 R HN 0.527 nan 8.270 nan 0.000 0.437 1635 A N 1.387 124.231 122.820 0.040 0.000 1.902 1635 A HA -0.128 4.190 4.320 -0.003 0.000 0.217 1635 A C 2.189 179.801 177.584 0.047 0.000 1.181 1635 A CA 1.198 53.259 52.037 0.040 0.000 0.623 1635 A CB -0.441 18.575 19.000 0.027 0.000 0.818 1635 A HN 0.174 nan 8.150 nan 0.000 0.443 1636 I N -0.436 120.159 120.570 0.040 0.000 2.202 1636 I HA -0.231 3.937 4.170 -0.003 0.000 0.242 1636 I C 2.307 178.454 176.117 0.051 0.000 1.091 1636 I CA 1.198 62.520 61.300 0.035 0.000 1.368 1636 I CB -0.340 37.672 38.000 0.020 0.000 1.058 1636 I HN 0.288 nan 8.210 nan 0.000 0.410 1637 I N 0.917 121.528 120.570 0.069 0.000 2.208 1637 I HA -0.334 3.834 4.170 -0.003 0.000 0.245 1637 I C 2.671 178.922 176.117 0.223 0.000 1.097 1637 I CA 1.505 62.870 61.300 0.108 0.000 1.363 1637 I CB -0.372 37.711 38.000 0.137 0.000 1.051 1637 I HN 0.232 nan 8.210 nan 0.000 0.413 1638 K N 1.579 122.098 120.400 0.198 0.000 2.057 1638 K HA -0.264 4.054 4.320 -0.003 0.000 0.207 1638 K C 2.236 178.947 176.600 0.185 0.000 1.049 1638 K CA 1.704 58.116 56.287 0.207 0.000 0.931 1638 K CB -0.096 32.464 32.500 0.101 0.000 0.714 1638 K HN 0.097 nan 8.250 nan 0.000 0.440 1639 K N 0.665 121.134 120.400 0.114 0.000 2.063 1639 K HA -0.129 4.189 4.320 -0.003 0.000 0.208 1639 K C 2.013 178.664 176.600 0.084 0.000 1.048 1639 K CA 1.645 57.982 56.287 0.082 0.000 0.928 1639 K CB -0.096 32.434 32.500 0.050 0.000 0.713 1639 K HN 0.212 nan 8.250 nan 0.000 0.442 1640 I N -0.583 120.027 120.570 0.066 0.000 2.315 1640 I HA -0.248 3.920 4.170 -0.003 0.000 0.248 1640 I C 1.872 178.007 176.117 0.031 0.000 1.117 1640 I CA 1.128 62.430 61.300 0.003 0.000 1.404 1640 I CB -0.269 37.684 38.000 -0.079 0.000 1.071 1640 I HN 0.350 nan 8.210 nan 0.000 0.419 1641 W N 1.661 122.960 121.300 -0.000 0.000 2.355 1641 W HA -0.181 4.477 4.660 -0.003 0.000 0.309 1641 W C 2.661 179.180 176.519 -0.001 0.000 1.206 1641 W CA 1.125 58.470 57.345 -0.001 0.000 1.284 1641 W CB -0.066 29.393 29.460 -0.001 0.000 1.145 1641 W HN -0.063 nan 8.180 nan 0.000 0.502 1642 K N -0.240 120.312 120.400 0.252 0.000 2.001 1642 K HA -0.125 4.193 4.320 -0.003 0.000 0.208 1642 K C 2.087 178.745 176.600 0.096 0.000 1.048 1642 K CA 0.976 57.348 56.287 0.142 0.000 0.932 1642 K CB -0.354 32.203 32.500 0.096 0.000 0.715 1642 K HN -0.087 nan 8.250 nan 0.000 0.437 1643 R N 0.579 121.123 120.500 0.073 0.000 2.105 1643 R HA -0.073 4.265 4.340 -0.003 0.000 0.239 1643 R C 2.252 178.573 176.300 0.035 0.000 1.135 1643 R CA 1.399 57.524 56.100 0.042 0.000 0.967 1643 R CB -0.954 29.360 30.300 0.025 0.000 0.861 1643 R HN 0.276 nan 8.270 nan 0.000 0.442 1644 T N 0.869 115.445 114.554 0.037 0.000 2.737 1644 T HA -0.067 4.281 4.350 -0.003 0.000 0.265 1644 T C 2.038 176.768 174.700 0.049 0.000 1.038 1644 T CA 1.619 63.730 62.100 0.019 0.000 1.144 1644 T CB -0.110 68.743 68.868 -0.023 0.000 0.866 1644 T HN 0.229 nan 8.240 nan 0.000 0.434 1645 S N 2.197 117.953 115.700 0.093 0.000 2.351 1645 S HA -0.174 4.294 4.470 -0.003 0.000 0.220 1645 S C 2.240 176.873 174.600 0.056 0.000 1.035 1645 S CA 1.937 60.192 58.200 0.092 0.000 1.031 1645 S CB -0.514 62.754 63.200 0.114 0.000 0.928 1645 S HN 0.710 nan 8.310 nan 0.000 0.433 1646 M N 1.156 120.785 119.600 0.048 0.000 2.213 1646 M HA -0.015 4.463 4.480 -0.003 0.000 0.263 1646 M C 1.953 178.268 176.300 0.025 0.000 1.062 1646 M CA 1.742 57.062 55.300 0.033 0.000 1.105 1646 M CB -0.446 32.172 32.600 0.029 0.000 1.385 1646 M HN 0.066 nan 8.290 nan 0.000 0.417 1647 K N 0.657 121.071 120.400 0.023 0.000 2.103 1647 K HA -0.090 4.228 4.320 -0.003 0.000 0.204 1647 K C 1.918 178.526 176.600 0.014 0.000 1.052 1647 K CA 0.959 57.255 56.287 0.015 0.000 0.945 1647 K CB -0.073 32.433 32.500 0.009 0.000 0.722 1647 K HN 0.312 nan 8.250 nan 0.000 0.443 1648 L N 1.448 122.683 121.223 0.020 0.000 2.141 1648 L HA -0.072 4.266 4.340 -0.003 0.000 0.209 1648 L C 1.892 178.773 176.870 0.019 0.000 1.094 1648 L CA 1.312 56.164 54.840 0.020 0.000 0.763 1648 L CB -0.212 41.866 42.059 0.031 0.000 0.908 1648 L HN 0.210 nan 8.230 nan 0.000 0.437 1649 L N -1.113 120.123 121.223 0.021 0.000 2.156 1649 L HA -0.159 4.179 4.340 -0.003 0.000 0.208 1649 L C 1.699 178.577 176.870 0.012 0.000 1.095 1649 L CA 0.769 55.620 54.840 0.017 0.000 0.770 1649 L CB -0.578 41.492 42.059 0.018 0.000 0.914 1649 L HN 0.222 nan 8.230 nan 0.000 0.439 1650 D N -0.732 119.675 120.400 0.011 0.000 2.312 1650 D HA -0.163 4.475 4.640 -0.003 0.000 0.211 1650 D C 2.066 178.370 176.300 0.007 0.000 0.964 1650 D CA 0.568 54.573 54.000 0.008 0.000 0.877 1650 D CB 0.095 40.900 40.800 0.008 0.000 0.924 1650 D HN 0.213 nan 8.370 nan 0.000 0.515 1651 Q N 0.573 120.378 119.800 0.008 0.000 2.083 1651 Q HA -0.028 4.310 4.340 -0.003 0.000 0.198 1651 Q C 0.724 176.727 176.000 0.006 0.000 0.969 1651 Q CA 0.286 56.092 55.803 0.006 0.000 0.838 1651 Q CB -0.120 28.622 28.738 0.007 0.000 0.900 1651 Q HN 0.124 nan 8.270 nan 0.000 0.436 1652 V N 0.948 120.866 119.914 0.007 0.000 2.752 1652 V HA -0.004 4.113 4.120 -0.003 0.000 0.306 1652 V C 0.313 176.410 176.094 0.004 0.000 1.099 1652 V CA 0.324 62.627 62.300 0.006 0.000 1.240 1652 V CB 0.677 32.504 31.823 0.007 0.000 0.887 1652 V HN 0.220 nan 8.190 nan 0.000 0.499 1663 V N 1.643 121.546 119.914 -0.018 0.000 2.838 1663 V HA 0.762 4.880 4.120 -0.003 0.000 0.356 1663 V C 1.163 177.216 176.094 -0.068 0.000 1.302 1663 V CA -0.111 62.167 62.300 -0.035 0.000 1.495 1663 V CB -0.184 31.615 31.823 -0.041 0.000 1.505 1663 V HN 0.834 nan 8.190 nan 0.000 0.574 1664 G N 1.410 110.182 108.800 -0.046 0.000 2.305 1664 G HA2 0.290 4.248 3.960 -0.003 0.000 0.243 1664 G HA3 0.290 4.248 3.960 -0.003 0.000 0.243 1664 G C 0.614 175.443 174.900 -0.119 0.000 1.288 1664 G CA -0.243 44.807 45.100 -0.082 0.000 0.901 1664 G HN 0.464 nan 8.290 nan 0.000 0.516 1665 K N 2.495 122.710 120.400 -0.308 0.000 2.483 1665 K HA 0.136 4.454 4.320 -0.003 0.000 0.206 1665 K C 1.400 177.919 176.600 -0.136 0.000 1.086 1665 K CA -0.172 55.996 56.287 -0.198 0.000 1.052 1665 K CB 0.278 32.648 32.500 -0.217 0.000 0.904 1665 K HN 0.585 nan 8.250 nan 0.000 0.557 1666 F N -0.072 119.935 119.950 0.095 0.000 2.084 1666 F HA -0.204 4.320 4.527 -0.004 0.000 0.296 1666 F C 2.349 178.242 175.800 0.155 0.000 1.111 1666 F CA 1.251 59.315 58.000 0.106 0.000 1.224 1666 F CB -0.486 38.571 39.000 0.095 0.000 0.991 1666 F HN 0.036 nan 8.300 nan 0.000 0.471 1667 Y N 0.694 121.151 120.300 0.261 0.000 2.224 1667 Y HA -0.226 4.322 4.550 -0.003 0.000 0.289 1667 Y C 2.412 178.447 175.900 0.224 0.000 1.146 1667 Y CA 1.007 59.241 58.100 0.225 0.000 1.182 1667 Y CB -0.471 38.079 38.460 0.149 0.000 0.983 1667 Y HN 0.028 nan 8.280 nan 0.000 0.524 1668 A N -0.803 122.136 122.820 0.197 0.000 1.908 1668 A HA -0.229 4.089 4.320 -0.003 0.000 0.218 1668 A C 2.218 179.795 177.584 -0.010 0.000 1.181 1668 A CA 2.356 54.435 52.037 0.069 0.000 0.627 1668 A CB -1.334 17.692 19.000 0.044 0.000 0.818 1668 A HN 0.470 nan 8.150 nan 0.000 0.445 1669 T N -0.749 113.824 114.554 0.032 0.000 2.746 1669 T HA -0.146 4.202 4.350 -0.003 0.000 0.267 1669 T C 1.594 176.284 174.700 -0.017 0.000 1.039 1669 T CA 1.629 63.739 62.100 0.016 0.000 1.142 1669 T CB -0.416 68.501 68.868 0.081 0.000 0.866 1669 T HN 0.544 nan 8.240 nan 0.000 0.444 1670 F N 1.871 121.752 119.950 -0.116 0.000 2.095 1670 F HA -0.045 4.480 4.527 -0.003 0.000 0.298 1670 F C 1.886 177.549 175.800 -0.229 0.000 1.104 1670 F CA 1.124 59.018 58.000 -0.178 0.000 1.232 1670 F CB -0.621 38.207 39.000 -0.287 0.000 0.987 1670 F HN 0.053 nan 8.300 nan 0.000 0.475 1671 L N 0.127 121.050 121.223 -0.501 0.000 2.042 1671 L HA -0.256 4.082 4.340 -0.003 0.000 0.210 1671 L C 2.541 179.148 176.870 -0.438 0.000 1.076 1671 L CA 1.560 56.085 54.840 -0.525 0.000 0.749 1671 L CB -0.735 41.185 42.059 -0.232 0.000 0.893 1671 L HN 0.242 nan 8.230 nan 0.000 0.432 1672 I N -0.717 119.637 120.570 -0.361 0.000 2.252 1672 I HA -0.293 3.875 4.170 -0.003 0.000 0.245 1672 I C 2.606 178.387 176.117 -0.559 0.000 1.102 1672 I CA 1.258 62.288 61.300 -0.451 0.000 1.385 1672 I CB -0.308 37.458 38.000 -0.389 0.000 1.064 1672 I HN 0.339 nan 8.210 nan 0.000 0.414 1673 Q N 0.340 119.922 119.800 -0.364 0.000 2.124 1673 Q HA -0.259 4.079 4.340 -0.003 0.000 0.202 1673 Q C 2.124 177.990 176.000 -0.223 0.000 0.977 1673 Q CA 1.497 57.188 55.803 -0.188 0.000 0.850 1673 Q CB -0.181 28.507 28.738 -0.083 0.000 0.901 1673 Q HN 0.504 nan 8.270 nan 0.000 0.429 1674 E N 0.046 119.979 120.200 -0.444 0.000 2.072 1674 E HA -0.223 4.125 4.350 -0.003 0.000 0.191 1674 E C 1.798 178.301 176.600 -0.161 0.000 0.985 1674 E CA 0.831 57.011 56.400 -0.367 0.000 0.801 1674 E CB -0.064 29.264 29.700 -0.621 0.000 0.750 1674 E HN 0.375 nan 8.360 nan 0.000 0.452 1675 Y N 0.383 120.514 120.300 -0.283 0.000 2.181 1675 Y HA -0.220 4.329 4.550 -0.003 0.000 0.288 1675 Y C 1.697 177.623 175.900 0.042 0.000 1.146 1675 Y CA 1.740 59.743 58.100 -0.161 0.000 1.164 1675 Y CB -0.686 37.609 38.460 -0.274 0.000 0.982 1675 Y HN 0.060 nan 8.280 nan 0.000 0.515 1676 F N -0.038 119.740 119.950 -0.287 0.000 2.134 1676 F HA -0.241 4.284 4.527 -0.003 0.000 0.299 1676 F C 2.668 178.374 175.800 -0.155 0.000 1.097 1676 F CA 1.066 58.895 58.000 -0.285 0.000 1.264 1676 F CB -0.290 38.641 39.000 -0.115 0.000 1.001 1676 F HN -0.040 nan 8.300 nan 0.000 0.479 1677 R N 0.731 121.274 120.500 0.071 0.000 2.070 1677 R HA -0.168 4.170 4.340 -0.003 0.000 0.233 1677 R C 2.120 178.416 176.300 -0.007 0.000 1.137 1677 R CA 1.543 57.658 56.100 0.025 0.000 0.945 1677 R CB -0.327 29.974 30.300 0.002 0.000 0.845 1677 R HN 0.266 nan 8.270 nan 0.000 0.430 1678 K N -0.301 120.084 120.400 -0.026 0.000 2.097 1678 K HA -0.180 4.138 4.320 -0.003 0.000 0.206 1678 K C 1.926 178.508 176.600 -0.031 0.000 1.049 1678 K CA 1.395 57.671 56.287 -0.018 0.000 0.933 1678 K CB -0.303 32.209 32.500 0.020 0.000 0.717 1678 K HN 0.090 nan 8.250 nan 0.000 0.442 1679 F N 2.591 122.395 119.950 -0.243 0.000 2.126 1679 F HA -0.206 4.319 4.527 -0.002 0.000 0.299 1679 F C 1.717 177.441 175.800 -0.127 0.000 1.096 1679 F CA 1.632 59.492 58.000 -0.233 0.000 1.255 1679 F CB 0.004 38.765 39.000 -0.399 0.000 0.997 1679 F HN -0.149 nan 8.300 nan 0.000 0.479 1680 K N -0.085 120.224 120.400 -0.152 0.000 2.211 1680 K HA -0.101 4.217 4.320 -0.003 0.000 0.203 1680 K C 1.631 178.113 176.600 -0.196 0.000 1.050 1680 K CA 1.145 57.307 56.287 -0.209 0.000 0.945 1680 K CB -0.131 32.332 32.500 -0.062 0.000 0.732 1680 K HN 0.265 nan 8.250 nan 0.000 0.451 1681 K N 1.183 121.499 120.400 -0.140 0.000 2.404 1681 K HA 0.016 4.334 4.320 -0.003 0.000 0.194 1681 K C 0.294 176.827 176.600 -0.112 0.000 1.023 1681 K CA -0.071 56.155 56.287 -0.102 0.000 1.094 1681 K CB 0.412 32.880 32.500 -0.054 0.000 0.841 1681 K HN 0.093 nan 8.250 nan 0.000 0.523 1682 R N 0.000 120.399 120.500 -0.169 0.000 2.786 1682 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 1682 R CA 0.000 56.018 56.100 -0.136 0.000 0.921 1682 R CB 0.000 30.222 30.300 -0.130 0.000 0.687 1682 R HN 0.000 nan 8.270 nan 0.000 0.535