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 2rex_1_A DATA FIRST_RESID 1746 DATA SEQUENCE YRPLTLNALL AVGPGAGEAQ GVPVKVLDCD TISQAKEKML DQLYKGVPLT DATA SEQUENCE QRPDPRTLDV EWRSGVAGHL ILSDEDVTSE VQGLWRRLNT LQHYKVPDGA DATA SEQUENCE TVALVPC 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 1746 Y HA 0.000 nan 4.550 nan 0.000 0.201 1746 Y C 0.000 175.896 175.900 -0.007 0.000 1.272 1746 Y CA 0.000 58.096 58.100 -0.006 0.000 1.940 1746 Y CB 0.000 38.456 38.460 -0.006 0.000 1.050 1747 R N 0.418 120.952 120.500 0.056 0.000 2.634 1747 R HA 0.776 5.115 4.340 -0.001 0.000 0.263 1747 R C -3.527 172.786 176.300 0.023 0.000 1.060 1747 R CA -1.603 54.478 56.100 -0.032 0.000 0.898 1747 R CB 2.111 32.398 30.300 -0.022 0.000 1.253 1747 R HN 0.746 nan 8.270 nan 0.000 0.461 1748 P HA 0.602 nan 4.420 nan 0.000 0.286 1748 P C -0.844 176.457 177.300 0.001 0.000 1.261 1748 P CA -0.477 62.630 63.100 0.012 0.000 0.821 1748 P CB 0.722 32.423 31.700 0.001 0.000 1.013 1749 L N 0.976 122.200 121.223 0.001 0.000 2.350 1749 L HA 0.625 4.964 4.340 -0.001 0.000 0.260 1749 L C -0.228 176.636 176.870 -0.010 0.000 1.015 1749 L CA -0.611 54.222 54.840 -0.011 0.000 0.821 1749 L CB 2.434 44.477 42.059 -0.027 0.000 1.370 1749 L HN 0.199 nan 8.230 nan 0.000 0.416 1750 T N 2.317 116.864 114.554 -0.012 0.000 2.812 1750 T HA 0.654 5.003 4.350 -0.001 0.000 0.282 1750 T C -0.385 174.307 174.700 -0.013 0.000 0.990 1750 T CA -0.477 61.618 62.100 -0.009 0.000 0.960 1750 T CB 1.311 70.177 68.868 -0.003 0.000 0.948 1750 T HN 0.237 nan 8.240 nan 0.000 0.438 1751 L N 2.728 123.942 121.223 -0.015 0.000 2.344 1751 L HA 0.563 4.902 4.340 -0.001 0.000 0.272 1751 L C 0.488 177.358 176.870 -0.001 0.000 1.035 1751 L CA -1.172 53.659 54.840 -0.016 0.000 0.807 1751 L CB 0.907 42.949 42.059 -0.028 0.000 1.237 1751 L HN 0.482 nan 8.230 nan 0.000 0.442 1752 N N 1.795 120.500 118.700 0.009 0.000 2.482 1752 N HA 0.341 5.080 4.740 -0.001 0.000 0.242 1752 N C -0.588 174.932 175.510 0.015 0.000 1.100 1752 N CA -0.186 52.872 53.050 0.014 0.000 0.946 1752 N CB 0.841 39.342 38.487 0.023 0.000 1.227 1752 N HN 0.694 nan 8.380 nan 0.000 0.508 1753 A N 4.155 126.980 122.820 0.008 0.000 2.354 1753 A HA 0.466 4.785 4.320 -0.001 0.000 0.281 1753 A C -0.311 177.275 177.584 0.004 0.000 1.174 1753 A CA -0.417 51.626 52.037 0.009 0.000 0.828 1753 A CB 0.105 19.109 19.000 0.007 0.000 1.099 1753 A HN 0.698 nan 8.150 nan 0.000 0.516 1754 L N 2.752 123.982 121.223 0.011 0.000 2.334 1754 L HA 0.477 4.816 4.340 -0.001 0.000 0.273 1754 L C -0.529 176.346 176.870 0.008 0.000 1.013 1754 L CA -0.631 54.212 54.840 0.004 0.000 0.816 1754 L CB 1.834 43.899 42.059 0.011 0.000 1.278 1754 L HN 0.592 nan 8.230 nan 0.000 0.431 1755 L N 2.471 123.691 121.223 -0.005 0.000 2.289 1755 L HA 0.686 5.025 4.340 -0.001 0.000 0.285 1755 L C -0.006 176.869 176.870 0.008 0.000 1.049 1755 L CA -0.190 54.657 54.840 0.011 0.000 0.804 1755 L CB 1.558 43.618 42.059 0.002 0.000 1.195 1755 L HN 0.691 nan 8.230 nan 0.000 0.428 1756 A N 2.193 125.023 122.820 0.016 0.000 2.413 1756 A HA 0.560 4.879 4.320 -0.001 0.000 0.307 1756 A C 0.529 178.117 177.584 0.007 0.000 1.087 1756 A CA -0.415 51.624 52.037 0.005 0.000 0.750 1756 A CB 1.766 20.766 19.000 0.000 0.000 1.296 1756 A HN 0.620 nan 8.150 nan 0.000 0.423 1757 V N -0.525 119.388 119.914 -0.002 0.000 2.591 1757 V HA 0.488 4.607 4.120 -0.001 0.000 0.249 1757 V C 0.809 176.900 176.094 -0.004 0.000 1.053 1757 V CA 1.465 63.764 62.300 -0.001 0.000 1.068 1757 V CB -0.820 31.000 31.823 -0.005 0.000 0.689 1757 V HN 1.671 nan 8.190 nan 0.000 0.462 1758 G N -0.329 108.461 108.800 -0.016 0.000 2.623 1758 G HA2 0.579 4.538 3.960 -0.001 0.000 0.290 1758 G HA3 0.579 4.538 3.960 -0.001 0.000 0.290 1758 G C -3.424 171.451 174.900 -0.041 0.000 1.437 1758 G CA -0.912 44.175 45.100 -0.021 0.000 0.798 1758 G HN 0.134 nan 8.290 nan 0.000 0.488 1759 P HA 0.473 nan 4.420 nan 0.000 0.265 1759 P C 0.400 177.576 177.300 -0.207 0.000 1.193 1759 P CA 0.626 63.689 63.100 -0.062 0.000 0.765 1759 P CB 1.389 33.093 31.700 0.007 0.000 0.823 1760 G N 0.370 108.915 108.800 -0.424 0.000 2.315 1760 G HA2 0.494 4.453 3.960 -0.001 0.000 0.294 1760 G HA3 0.494 4.453 3.960 -0.001 0.000 0.294 1760 G C -1.862 172.647 174.900 -0.652 0.000 1.300 1760 G CA -0.200 44.480 45.100 -0.701 0.000 0.843 1760 G HN 0.522 nan 8.290 nan 0.000 0.527 1761 A N -0.832 121.751 122.820 -0.396 0.000 2.309 1761 A HA 1.026 5.345 4.320 -0.001 0.000 0.298 1761 A C 0.954 178.512 177.584 -0.043 0.000 1.165 1761 A CA 1.058 53.039 52.037 -0.094 0.000 0.821 1761 A CB 0.522 19.529 19.000 0.012 0.000 1.102 1761 A HN 2.812 nan 8.150 nan 0.000 0.500 1762 G N 1.184 109.988 108.800 0.007 0.000 2.592 1762 G HA2 0.293 4.253 3.960 -0.001 0.000 0.684 1762 G HA3 0.293 4.253 3.960 -0.001 0.000 0.684 1762 G C -0.746 174.162 174.900 0.013 0.000 1.291 1762 G CA -0.132 44.973 45.100 0.008 0.000 0.891 1762 G HN 1.602 nan 8.290 nan 0.000 0.544 1763 E N -0.928 119.281 120.200 0.015 0.000 2.456 1763 E HA 0.861 5.210 4.350 -0.001 0.000 0.276 1763 E C -0.222 176.385 176.600 0.012 0.000 0.981 1763 E CA -0.750 55.662 56.400 0.021 0.000 0.814 1763 E CB 2.001 31.723 29.700 0.037 0.000 1.382 1763 E HN 2.231 nan 8.360 nan 0.000 0.459 1764 A N 0.670 123.497 122.820 0.012 0.000 2.602 1764 A HA 0.415 4.735 4.320 -0.001 0.000 0.290 1764 A C -1.377 176.210 177.584 0.006 0.000 1.114 1764 A CA -0.799 51.242 52.037 0.006 0.000 0.683 1764 A CB 1.679 20.679 19.000 -0.001 0.000 1.281 1764 A HN 0.493 nan 8.150 nan 0.000 0.416 1765 Q N 0.480 120.281 119.800 0.002 0.000 2.239 1765 Q HA 0.440 4.780 4.340 -0.001 0.000 0.286 1765 Q C 0.393 176.390 176.000 -0.005 0.000 1.102 1765 Q CA 1.459 57.262 55.803 -0.001 0.000 0.936 1765 Q CB 0.170 28.905 28.738 -0.004 0.000 1.127 1765 Q HN 1.074 nan 8.270 nan 0.000 0.380 1766 G N 1.871 110.669 108.800 -0.003 0.000 3.119 1766 G HA2 0.613 4.572 3.960 -0.001 0.000 0.206 1766 G HA3 0.613 4.572 3.960 -0.001 0.000 0.206 1766 G C -1.204 173.688 174.900 -0.012 0.000 1.313 1766 G CA -0.566 44.528 45.100 -0.009 0.000 1.010 1766 G HN 0.490 nan 8.290 nan 0.000 0.578 1767 V N 2.474 122.378 119.914 -0.016 0.000 2.435 1767 V HA 0.375 4.494 4.120 -0.001 0.000 0.290 1767 V C -1.949 174.141 176.094 -0.007 0.000 1.030 1767 V CA -1.413 60.877 62.300 -0.016 0.000 0.881 1767 V CB 1.712 33.519 31.823 -0.026 0.000 0.983 1767 V HN 0.562 nan 8.190 nan 0.000 0.445 1768 P HA 0.132 nan 4.420 nan 0.000 0.267 1768 P C -0.864 176.435 177.300 -0.000 0.000 1.209 1768 P CA 0.188 63.288 63.100 -0.001 0.000 0.763 1768 P CB 0.960 32.660 31.700 -0.001 0.000 0.816 1769 V N 5.070 124.985 119.914 0.000 0.000 2.482 1769 V HA 0.247 4.367 4.120 -0.001 0.000 0.295 1769 V C 0.410 176.506 176.094 0.002 0.000 1.026 1769 V CA -0.695 61.607 62.300 0.003 0.000 0.856 1769 V CB 1.796 33.623 31.823 0.005 0.000 1.001 1769 V HN 0.400 nan 8.190 nan 0.000 0.424 1770 K N 3.700 124.103 120.400 0.005 0.000 2.312 1770 K HA 0.640 4.959 4.320 -0.001 0.000 0.287 1770 K C -0.304 176.302 176.600 0.010 0.000 1.062 1770 K CA -0.185 56.105 56.287 0.006 0.000 0.934 1770 K CB 1.499 34.004 32.500 0.008 0.000 1.027 1770 K HN 0.647 nan 8.250 nan 0.000 0.478 1771 V N 0.717 120.636 119.914 0.009 0.000 3.156 1771 V HA 0.588 4.707 4.120 -0.001 0.000 0.311 1771 V C -0.823 175.287 176.094 0.027 0.000 1.208 1771 V CA -1.274 61.035 62.300 0.015 0.000 1.063 1771 V CB 1.412 33.237 31.823 0.003 0.000 1.098 1771 V HN 0.536 nan 8.190 nan 0.000 0.452 1772 L N 1.183 122.431 121.223 0.042 0.000 2.334 1772 L HA 0.525 4.864 4.340 -0.001 0.000 0.272 1772 L C 0.924 177.828 176.870 0.057 0.000 1.020 1772 L CA -0.586 54.301 54.840 0.078 0.000 0.812 1772 L CB 1.822 43.960 42.059 0.132 0.000 1.264 1772 L HN 0.978 nan 8.230 nan 0.000 0.439 1773 D N -0.202 120.243 120.400 0.075 0.000 2.317 1773 D HA -0.133 4.506 4.640 -0.001 0.000 0.211 1773 D C 1.572 177.901 176.300 0.047 0.000 0.966 1773 D CA 0.704 54.731 54.000 0.045 0.000 0.876 1773 D CB -0.250 40.574 40.800 0.039 0.000 0.927 1773 D HN 0.631 nan 8.370 nan 0.000 0.519 1774 C N -0.633 118.701 119.300 0.056 0.000 2.576 1774 C HA 0.188 4.648 4.460 -0.001 0.000 0.267 1774 C C 0.449 175.418 174.990 -0.035 0.000 1.364 1774 C CA -1.129 57.883 59.018 -0.011 0.000 1.723 1774 C CB -0.967 26.708 27.740 -0.107 0.000 1.778 1774 C HN -0.050 nan 8.230 nan 0.000 0.572 1775 D N 3.554 123.949 120.400 -0.009 0.000 2.458 1775 D HA 0.161 4.800 4.640 -0.001 0.000 0.243 1775 D C 0.929 177.231 176.300 0.003 0.000 1.146 1775 D CA 0.971 54.966 54.000 -0.008 0.000 0.877 1775 D CB 1.343 42.145 40.800 0.004 0.000 1.176 1775 D HN 0.617 nan 8.370 nan 0.000 0.461 1776 T N -0.396 114.157 114.554 -0.002 0.000 2.795 1776 T HA 0.026 4.375 4.350 -0.001 0.000 0.314 1776 T C 1.853 176.574 174.700 0.035 0.000 1.069 1776 T CA -0.838 61.269 62.100 0.012 0.000 1.071 1776 T CB 0.700 69.568 68.868 0.001 0.000 0.988 1776 T HN 0.138 nan 8.240 nan 0.000 0.543 1777 I N 1.050 121.658 120.570 0.064 0.000 2.264 1777 I HA -0.131 4.038 4.170 -0.001 0.000 0.248 1777 I C 2.755 178.897 176.117 0.042 0.000 1.111 1777 I CA 1.105 62.449 61.300 0.072 0.000 1.382 1777 I CB -2.120 35.949 38.000 0.115 0.000 1.060 1777 I HN 0.711 nan 8.210 nan 0.000 0.418 1778 S N 0.360 116.080 115.700 0.033 0.000 2.368 1778 S HA -0.208 4.261 4.470 -0.001 0.000 0.225 1778 S C 1.936 176.547 174.600 0.017 0.000 1.030 1778 S CA 1.194 59.407 58.200 0.022 0.000 0.999 1778 S CB -0.202 63.007 63.200 0.016 0.000 0.844 1778 S HN 0.534 nan 8.310 nan 0.000 0.459 1779 Q N 0.675 120.483 119.800 0.013 0.000 2.084 1779 Q HA -0.022 4.317 4.340 -0.001 0.000 0.202 1779 Q C 2.512 178.520 176.000 0.013 0.000 0.978 1779 Q CA 1.384 57.192 55.803 0.009 0.000 0.844 1779 Q CB -0.354 28.385 28.738 0.002 0.000 0.898 1779 Q HN 0.588 nan 8.270 nan 0.000 0.426 1780 A N 1.483 124.312 122.820 0.015 0.000 1.933 1780 A HA -0.234 4.085 4.320 -0.001 0.000 0.218 1780 A C 2.005 179.600 177.584 0.018 0.000 1.175 1780 A CA 1.667 53.712 52.037 0.013 0.000 0.628 1780 A CB -0.431 18.573 19.000 0.007 0.000 0.814 1780 A HN 0.244 nan 8.150 nan 0.000 0.444 1781 K N -0.018 120.396 120.400 0.023 0.000 2.032 1781 K HA -0.211 4.108 4.320 -0.001 0.000 0.209 1781 K C 1.897 178.517 176.600 0.033 0.000 1.048 1781 K CA 1.837 58.142 56.287 0.029 0.000 0.927 1781 K CB -0.238 32.280 32.500 0.029 0.000 0.712 1781 K HN 0.605 nan 8.250 nan 0.000 0.441 1782 E N 0.379 120.594 120.200 0.025 0.000 2.058 1782 E HA -0.205 4.145 4.350 -0.001 0.000 0.194 1782 E C 2.034 178.653 176.600 0.031 0.000 0.997 1782 E CA 1.584 57.999 56.400 0.024 0.000 0.801 1782 E CB 0.042 29.750 29.700 0.015 0.000 0.746 1782 E HN 0.303 nan 8.360 nan 0.000 0.450 1783 K N 0.185 120.601 120.400 0.027 0.000 2.057 1783 K HA -0.116 4.203 4.320 -0.001 0.000 0.207 1783 K C 2.168 178.789 176.600 0.035 0.000 1.049 1783 K CA 1.318 57.621 56.287 0.027 0.000 0.931 1783 K CB -0.098 32.414 32.500 0.020 0.000 0.714 1783 K HN 0.115 nan 8.250 nan 0.000 0.440 1784 M N 0.628 120.250 119.600 0.037 0.000 2.086 1784 M HA -0.177 4.302 4.480 -0.001 0.000 0.261 1784 M C 2.122 178.466 176.300 0.073 0.000 1.067 1784 M CA 1.604 56.930 55.300 0.043 0.000 1.116 1784 M CB -0.325 32.298 32.600 0.039 0.000 1.348 1784 M HN 0.103 nan 8.290 nan 0.000 0.407 1785 L N -0.179 121.105 121.223 0.101 0.000 2.131 1785 L HA -0.235 4.104 4.340 -0.001 0.000 0.210 1785 L C 1.861 178.844 176.870 0.188 0.000 1.092 1785 L CA 0.846 55.799 54.840 0.188 0.000 0.759 1785 L CB -0.795 41.342 42.059 0.131 0.000 0.903 1785 L HN 0.301 nan 8.230 nan 0.000 0.435 1786 D N -0.564 119.898 120.400 0.103 0.000 2.218 1786 D HA -0.162 4.477 4.640 -0.001 0.000 0.204 1786 D C 2.323 178.670 176.300 0.078 0.000 0.976 1786 D CA 0.935 54.985 54.000 0.083 0.000 0.853 1786 D CB 0.058 40.887 40.800 0.049 0.000 0.939 1786 D HN 0.343 nan 8.370 nan 0.000 0.481 1787 Q N -0.116 119.721 119.800 0.061 0.000 2.134 1787 Q HA 0.107 4.446 4.340 -0.001 0.000 0.195 1787 Q C 2.619 178.620 176.000 0.003 0.000 0.958 1787 Q CA 0.198 56.019 55.803 0.029 0.000 0.840 1787 Q CB -0.271 28.476 28.738 0.015 0.000 0.918 1787 Q HN 0.329 nan 8.270 nan 0.000 0.467 1788 L N -0.539 120.680 121.223 -0.006 0.000 2.191 1788 L HA -0.141 4.199 4.340 -0.001 0.000 0.212 1788 L C 0.789 177.447 176.870 -0.354 0.000 1.103 1788 L CA 1.083 55.828 54.840 -0.158 0.000 0.769 1788 L CB -0.116 41.849 42.059 -0.156 0.000 0.908 1788 L HN 0.179 nan 8.230 nan 0.000 0.438 1789 Y N -0.838 119.464 120.300 0.003 0.000 2.734 1789 Y HA 0.215 4.765 4.550 -0.001 0.000 0.278 1789 Y C 0.663 176.565 175.900 0.003 0.000 1.108 1789 Y CA -0.752 57.349 58.100 0.003 0.000 1.211 1789 Y CB 0.073 38.535 38.460 0.003 0.000 1.182 1789 Y HN -0.082 nan 8.280 nan 0.000 0.547 1790 K N 0.719 121.165 120.400 0.077 0.000 2.447 1790 K HA 0.244 4.564 4.320 -0.001 0.000 0.281 1790 K C 1.218 177.846 176.600 0.046 0.000 1.031 1790 K CA 1.324 57.643 56.287 0.053 0.000 1.019 1790 K CB 0.063 32.578 32.500 0.024 0.000 0.918 1790 K HN 0.661 nan 8.250 nan 0.000 0.476 1791 G N 2.274 111.103 108.800 0.048 0.000 2.225 1791 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.254 1791 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.254 1791 G C -0.103 174.827 174.900 0.051 0.000 0.988 1791 G CA 0.108 45.232 45.100 0.039 0.000 0.625 1791 G HN 0.527 nan 8.290 nan 0.000 0.527 1792 V N 3.136 123.100 119.914 0.082 0.000 2.406 1792 V HA 0.434 4.553 4.120 -0.001 0.000 0.272 1792 V C -1.384 174.750 176.094 0.068 0.000 1.043 1792 V CA -1.392 60.968 62.300 0.099 0.000 0.915 1792 V CB 1.293 33.237 31.823 0.202 0.000 0.988 1792 V HN 0.142 nan 8.190 nan 0.000 0.466 1793 P HA 0.071 nan 4.420 nan 0.000 0.266 1793 P C 0.881 178.180 177.300 -0.001 0.000 1.193 1793 P CA 0.067 63.178 63.100 0.018 0.000 0.770 1793 P CB 0.579 32.287 31.700 0.013 0.000 0.836 1794 L N 1.536 122.751 121.223 -0.013 0.000 2.131 1794 L HA -0.153 4.186 4.340 -0.001 0.000 0.210 1794 L C 2.211 179.049 176.870 -0.053 0.000 1.092 1794 L CA 2.008 56.825 54.840 -0.038 0.000 0.759 1794 L CB -1.301 40.740 42.059 -0.029 0.000 0.903 1794 L HN 0.479 nan 8.230 nan 0.000 0.435 1795 T N -4.054 110.480 114.554 -0.034 0.000 3.072 1795 T HA -0.118 4.231 4.350 -0.001 0.000 0.266 1795 T C 1.594 176.272 174.700 -0.038 0.000 1.127 1795 T CA 0.667 62.747 62.100 -0.034 0.000 1.107 1795 T CB -0.067 68.789 68.868 -0.019 0.000 0.910 1795 T HN 0.407 nan 8.240 nan 0.000 0.513 1796 Q N -0.039 119.739 119.800 -0.037 0.000 2.319 1796 Q HA 0.238 4.577 4.340 -0.001 0.000 0.209 1796 Q C 0.533 176.480 176.000 -0.088 0.000 0.884 1796 Q CA -0.164 55.621 55.803 -0.028 0.000 0.938 1796 Q CB 0.580 29.326 28.738 0.015 0.000 1.098 1796 Q HN 0.501 nan 8.270 nan 0.000 0.517 1797 R N 1.918 122.308 120.500 -0.184 0.000 2.500 1797 R HA 0.266 4.605 4.340 -0.001 0.000 0.275 1797 R C -2.245 173.847 176.300 -0.348 0.000 1.051 1797 R CA -1.635 54.188 56.100 -0.462 0.000 1.088 1797 R CB 0.032 30.050 30.300 -0.470 0.000 1.063 1797 R HN -0.024 nan 8.270 nan 0.000 0.511 1798 P HA -0.018 nan 4.420 nan 0.000 0.275 1798 P C -0.874 176.328 177.300 -0.163 0.000 1.228 1798 P CA -0.306 62.667 63.100 -0.212 0.000 0.786 1798 P CB 0.558 32.166 31.700 -0.153 0.000 0.927 1799 D N 2.994 123.337 120.400 -0.094 0.000 2.434 1799 D HA 0.019 4.658 4.640 -0.001 0.000 0.252 1799 D C -1.385 174.885 176.300 -0.050 0.000 1.185 1799 D CA -1.645 52.317 54.000 -0.064 0.000 0.886 1799 D CB 0.577 41.352 40.800 -0.042 0.000 1.148 1799 D HN 0.124 nan 8.370 nan 0.000 0.483 1800 P HA -0.080 nan 4.420 nan 0.000 0.219 1800 P C 1.004 178.299 177.300 -0.007 0.000 1.146 1800 P CA 0.899 63.986 63.100 -0.021 0.000 0.808 1800 P CB 0.206 31.898 31.700 -0.014 0.000 0.779 1801 R N -0.658 119.836 120.500 -0.010 0.000 2.241 1801 R HA -0.039 4.300 4.340 -0.001 0.000 0.224 1801 R C 1.788 178.088 176.300 -0.000 0.000 1.101 1801 R CA 1.687 57.785 56.100 -0.003 0.000 0.995 1801 R CB -1.005 29.292 30.300 -0.006 0.000 0.870 1801 R HN 0.330 nan 8.270 nan 0.000 0.463 1802 T N -2.306 112.246 114.554 -0.004 0.000 3.144 1802 T HA 0.251 4.600 4.350 -0.001 0.000 0.249 1802 T C 0.430 175.135 174.700 0.009 0.000 1.089 1802 T CA -0.039 62.061 62.100 0.001 0.000 0.989 1802 T CB 0.080 68.945 68.868 -0.005 0.000 0.992 1802 T HN -0.057 nan 8.240 nan 0.000 0.540 1803 L N 1.209 122.440 121.223 0.013 0.000 2.365 1803 L HA 0.616 4.955 4.340 -0.001 0.000 0.273 1803 L C -0.673 176.212 176.870 0.025 0.000 1.000 1803 L CA -1.104 53.749 54.840 0.023 0.000 0.819 1803 L CB 1.962 44.040 42.059 0.031 0.000 1.284 1803 L HN 0.028 nan 8.230 nan 0.000 0.418 1804 D N 1.107 121.524 120.400 0.029 0.000 2.268 1804 D HA 0.423 5.062 4.640 -0.001 0.000 0.249 1804 D C -0.730 175.591 176.300 0.035 0.000 1.008 1804 D CA -0.260 53.759 54.000 0.031 0.000 0.939 1804 D CB 2.880 43.700 40.800 0.032 0.000 1.170 1804 D HN 0.022 nan 8.370 nan 0.000 0.468 1805 V N 1.670 121.604 119.914 0.034 0.000 2.383 1805 V HA 0.213 4.333 4.120 -0.001 0.000 0.275 1805 V C 0.218 176.337 176.094 0.042 0.000 1.036 1805 V CA -0.410 61.911 62.300 0.035 0.000 0.889 1805 V CB 1.319 33.157 31.823 0.026 0.000 0.985 1805 V HN 0.412 nan 8.190 nan 0.000 0.459 1806 E N 4.191 124.430 120.200 0.064 0.000 2.165 1806 E HA 0.221 4.570 4.350 -0.001 0.000 0.266 1806 E C -1.350 175.354 176.600 0.172 0.000 0.889 1806 E CA -0.767 55.692 56.400 0.099 0.000 0.756 1806 E CB 1.051 30.806 29.700 0.092 0.000 1.131 1806 E HN 0.678 nan 8.360 nan 0.000 0.411 1807 W N 6.716 127.991 121.300 -0.041 0.000 2.388 1807 W HA 0.199 4.858 4.660 -0.002 0.000 0.308 1807 W C -0.832 175.690 176.519 0.005 0.000 1.263 1807 W CA -1.035 56.291 57.345 -0.032 0.000 1.286 1807 W CB 0.450 29.865 29.460 -0.075 0.000 1.294 1807 W HN 0.434 nan 8.180 nan 0.000 0.493 1808 R N 5.079 125.773 120.500 0.323 0.000 2.229 1808 R HA 0.377 4.716 4.340 -0.001 0.000 0.332 1808 R C -0.586 175.774 176.300 0.099 0.000 0.989 1808 R CA -0.498 55.682 56.100 0.133 0.000 0.842 1808 R CB 1.558 31.931 30.300 0.120 0.000 1.119 1808 R HN 0.425 nan 8.270 nan 0.000 0.456 1809 S N 1.029 116.657 115.700 -0.119 0.000 2.526 1809 S HA 0.716 5.186 4.470 -0.001 0.000 0.293 1809 S C 0.203 174.752 174.600 -0.085 0.000 1.092 1809 S CA 0.486 58.612 58.200 -0.124 0.000 0.980 1809 S CB 1.462 64.395 63.200 -0.446 0.000 1.048 1809 S HN 0.932 nan 8.310 nan 0.000 0.483 1810 G N 2.498 111.283 108.800 -0.025 0.000 2.539 1810 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.256 1810 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.256 1810 G C 0.705 175.603 174.900 -0.003 0.000 1.233 1810 G CA -0.015 45.073 45.100 -0.020 0.000 0.936 1810 G HN 1.154 nan 8.290 nan 0.000 0.571 1811 V N 0.177 120.087 119.914 -0.006 0.000 2.346 1811 V HA 0.318 4.437 4.120 -0.001 0.000 0.244 1811 V C 2.676 178.777 176.094 0.011 0.000 1.037 1811 V CA 3.351 65.653 62.300 0.004 0.000 1.029 1811 V CB -0.233 31.591 31.823 0.001 0.000 0.663 1811 V HN 2.006 nan 8.190 nan 0.000 0.454 1812 A N -0.682 122.146 122.820 0.012 0.000 2.661 1812 A HA 0.572 4.892 4.320 -0.001 0.000 0.278 1812 A C 0.925 178.563 177.584 0.089 0.000 1.090 1812 A CA 0.422 52.490 52.037 0.052 0.000 0.969 1812 A CB -0.078 18.950 19.000 0.047 0.000 1.240 1812 A HN 0.458 nan 8.150 nan 0.000 0.578 1813 G N 1.131 109.928 108.800 -0.005 0.000 2.432 1813 G HA2 0.508 4.468 3.960 -0.001 0.000 0.257 1813 G HA3 0.508 4.468 3.960 -0.001 0.000 0.257 1813 G C -0.280 174.592 174.900 -0.047 0.000 1.238 1813 G CA 0.046 45.082 45.100 -0.107 0.000 0.838 1813 G HN 0.724 nan 8.290 nan 0.000 0.547 1814 H N 0.325 119.315 119.070 -0.133 0.000 3.128 1814 H HA 0.458 5.013 4.556 -0.001 0.000 0.336 1814 H C -1.979 173.295 175.328 -0.089 0.000 1.026 1814 H CA -0.910 55.082 56.048 -0.093 0.000 1.376 1814 H CB 0.635 30.371 29.762 -0.043 0.000 1.882 1814 H HN 0.371 nan 8.280 nan 0.000 0.479 1815 L N 3.870 125.070 121.223 -0.038 0.000 2.431 1815 L HA 0.337 4.676 4.340 -0.001 0.000 0.266 1815 L C -0.302 176.577 176.870 0.014 0.000 0.978 1815 L CA -1.143 53.664 54.840 -0.054 0.000 0.822 1815 L CB 2.599 44.582 42.059 -0.127 0.000 1.310 1815 L HN 0.509 nan 8.230 nan 0.000 0.409 1816 I N 4.215 124.794 120.570 0.015 0.000 2.452 1816 I HA 0.197 4.366 4.170 -0.001 0.000 0.287 1816 I C 0.194 176.282 176.117 -0.047 0.000 1.079 1816 I CA 0.166 61.474 61.300 0.013 0.000 1.387 1816 I CB 0.447 38.467 38.000 0.033 0.000 1.404 1816 I HN 0.399 nan 8.210 nan 0.000 0.522 1817 L N 6.610 127.775 121.223 -0.097 0.000 2.343 1817 L HA 0.599 4.938 4.340 -0.001 0.000 0.275 1817 L C 0.204 177.086 176.870 0.020 0.000 1.056 1817 L CA -0.348 54.365 54.840 -0.211 0.000 0.804 1817 L CB 1.484 43.305 42.059 -0.397 0.000 1.203 1817 L HN 0.660 nan 8.230 nan 0.000 0.440 1818 S N -1.007 114.790 115.700 0.162 0.000 2.550 1818 S HA 0.263 4.732 4.470 -0.001 0.000 0.270 1818 S C -0.188 174.514 174.600 0.171 0.000 1.145 1818 S CA -0.889 57.397 58.200 0.143 0.000 0.852 1818 S CB 2.012 65.272 63.200 0.100 0.000 1.119 1818 S HN 0.544 nan 8.310 nan 0.000 0.465 1819 D N 1.182 121.638 120.400 0.092 0.000 2.158 1819 D HA -0.052 4.587 4.640 -0.001 0.000 0.197 1819 D C 0.097 176.399 176.300 0.004 0.000 0.995 1819 D CA 1.585 55.611 54.000 0.042 0.000 0.846 1819 D CB 0.160 40.972 40.800 0.021 0.000 0.941 1819 D HN 0.675 nan 8.370 nan 0.000 0.456 1820 E N 0.082 120.299 120.200 0.027 0.000 2.263 1820 E HA 0.342 4.691 4.350 -0.001 0.000 0.268 1820 E C -1.067 175.561 176.600 0.047 0.000 0.884 1820 E CA -0.667 55.739 56.400 0.010 0.000 0.766 1820 E CB 2.103 31.802 29.700 -0.000 0.000 1.196 1820 E HN 0.046 nan 8.360 nan 0.000 0.416 1821 D N 0.323 120.756 120.400 0.056 0.000 2.825 1821 D HA 0.014 4.654 4.640 -0.001 0.000 0.327 1821 D C 0.316 176.662 176.300 0.077 0.000 1.277 1821 D CA -0.752 53.299 54.000 0.085 0.000 0.950 1821 D CB 0.324 41.211 40.800 0.145 0.000 1.438 1821 D HN 0.192 nan 8.370 nan 0.000 0.526 1822 V N -0.009 119.957 119.914 0.086 0.000 3.026 1822 V HA -0.100 4.019 4.120 -0.001 0.000 0.265 1822 V C 1.807 177.954 176.094 0.089 0.000 1.121 1822 V CA 3.000 65.344 62.300 0.073 0.000 1.142 1822 V CB -0.974 30.887 31.823 0.063 0.000 0.730 1822 V HN 0.838 nan 8.190 nan 0.000 0.503 1823 T N -3.160 111.473 114.554 0.132 0.000 3.081 1823 T HA 0.125 4.475 4.350 -0.001 0.000 0.250 1823 T C 0.955 175.767 174.700 0.187 0.000 1.100 1823 T CA 0.506 62.708 62.100 0.170 0.000 1.038 1823 T CB -0.211 68.809 68.868 0.253 0.000 0.962 1823 T HN 0.382 nan 8.240 nan 0.000 0.516 1824 S N 2.469 118.209 115.700 0.066 0.000 2.560 1824 S HA 0.120 4.589 4.470 -0.001 0.000 0.284 1824 S C 0.194 174.813 174.600 0.031 0.000 1.327 1824 S CA -0.403 57.767 58.200 -0.050 0.000 1.055 1824 S CB 0.391 63.544 63.200 -0.078 0.000 0.868 1824 S HN 0.580 nan 8.310 nan 0.000 0.506 1825 E N 1.119 121.335 120.200 0.027 0.000 2.373 1825 E HA 0.286 4.635 4.350 -0.001 0.000 0.267 1825 E C -0.800 175.824 176.600 0.041 0.000 1.032 1825 E CA -0.263 56.166 56.400 0.049 0.000 0.889 1825 E CB 0.580 30.309 29.700 0.048 0.000 0.984 1825 E HN 0.201 nan 8.360 nan 0.000 0.425 1826 V N 1.532 121.476 119.914 0.050 0.000 2.735 1826 V HA 0.617 4.737 4.120 -0.001 0.000 0.310 1826 V C -0.296 175.840 176.094 0.069 0.000 1.061 1826 V CA -0.610 61.728 62.300 0.064 0.000 0.913 1826 V CB 1.533 33.387 31.823 0.051 0.000 1.005 1826 V HN 0.779 nan 8.190 nan 0.000 0.428 1827 Q N 2.020 121.883 119.800 0.104 0.000 2.374 1827 Q HA 0.652 4.991 4.340 -0.001 0.000 0.250 1827 Q C 0.348 176.445 176.000 0.162 0.000 0.918 1827 Q CA 0.472 56.335 55.803 0.099 0.000 0.778 1827 Q CB 1.276 30.053 28.738 0.064 0.000 1.328 1827 Q HN 2.289 nan 8.270 nan 0.000 0.445 1828 G N 0.500 109.373 108.800 0.122 0.000 2.561 1828 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.289 1828 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.289 1828 G C 0.922 175.887 174.900 0.108 0.000 1.169 1828 G CA 0.455 45.634 45.100 0.132 0.000 0.980 1828 G HN 1.391 nan 8.290 nan 0.000 0.550 1829 L N -0.012 121.268 121.223 0.096 0.000 2.591 1829 L HA 0.311 4.651 4.340 -0.001 0.000 0.228 1829 L C 0.543 177.337 176.870 -0.126 0.000 1.133 1829 L CA -0.122 54.681 54.840 -0.062 0.000 0.880 1829 L CB -0.056 41.893 42.059 -0.184 0.000 1.033 1829 L HN 0.332 nan 8.230 nan 0.000 0.450 1830 W N 0.438 121.732 121.300 -0.009 0.000 2.469 1830 W HA 0.526 5.186 4.660 -0.000 0.000 0.320 1830 W C 0.205 176.714 176.519 -0.016 0.000 1.086 1830 W CA -0.505 56.832 57.345 -0.013 0.000 1.211 1830 W CB 0.817 30.269 29.460 -0.014 0.000 1.298 1830 W HN -0.188 nan 8.180 nan 0.000 0.525 1831 R N 1.820 122.434 120.500 0.191 0.000 2.670 1831 R HA 0.504 4.843 4.340 -0.001 0.000 0.289 1831 R C -0.444 175.911 176.300 0.092 0.000 0.965 1831 R CA -1.342 54.820 56.100 0.103 0.000 0.899 1831 R CB 2.210 32.534 30.300 0.039 0.000 1.173 1831 R HN 0.374 nan 8.270 nan 0.000 0.456 1832 R N 2.871 123.391 120.500 0.033 0.000 2.265 1832 R HA 0.239 4.578 4.340 -0.001 0.000 0.314 1832 R C -0.370 175.884 176.300 -0.076 0.000 1.053 1832 R CA -0.421 55.672 56.100 -0.011 0.000 0.931 1832 R CB 0.555 30.835 30.300 -0.032 0.000 1.024 1832 R HN 0.507 nan 8.270 nan 0.000 0.457 1833 L N 4.151 125.338 121.223 -0.059 0.000 2.490 1833 L HA 0.010 4.349 4.340 -0.001 0.000 0.274 1833 L C 0.225 176.993 176.870 -0.169 0.000 1.201 1833 L CA -0.027 54.763 54.840 -0.085 0.000 0.869 1833 L CB 0.197 42.233 42.059 -0.039 0.000 1.123 1833 L HN 0.597 nan 8.230 nan 0.000 0.484 1834 N N 1.580 120.141 118.700 -0.233 0.000 2.497 1834 N HA 0.186 4.926 4.740 -0.001 0.000 0.268 1834 N C 0.043 175.483 175.510 -0.116 0.000 1.171 1834 N CA -0.135 52.679 53.050 -0.393 0.000 0.948 1834 N CB 1.091 39.326 38.487 -0.420 0.000 1.069 1834 N HN 0.626 nan 8.380 nan 0.000 0.460 1835 T N -1.943 112.565 114.554 -0.076 0.000 2.938 1835 T HA 0.447 4.796 4.350 -0.001 0.000 0.285 1835 T C 1.622 176.393 174.700 0.118 0.000 1.028 1835 T CA -0.873 61.244 62.100 0.029 0.000 1.005 1835 T CB 0.707 69.580 68.868 0.008 0.000 1.157 1835 T HN 0.251 nan 8.240 nan 0.000 0.550 1836 L N 0.220 121.498 121.223 0.092 0.000 2.083 1836 L HA -0.106 4.233 4.340 -0.001 0.000 0.209 1836 L C 3.155 180.057 176.870 0.053 0.000 1.083 1836 L CA 1.170 56.051 54.840 0.068 0.000 0.752 1836 L CB -0.570 41.476 42.059 -0.022 0.000 0.899 1836 L HN 0.717 nan 8.230 nan 0.000 0.433 1837 Q N -0.012 119.816 119.800 0.048 0.000 2.124 1837 Q HA -0.274 4.065 4.340 -0.001 0.000 0.202 1837 Q C 2.135 178.165 176.000 0.049 0.000 0.977 1837 Q CA 1.986 57.813 55.803 0.041 0.000 0.850 1837 Q CB -0.178 28.586 28.738 0.044 0.000 0.901 1837 Q HN 0.592 nan 8.270 nan 0.000 0.429 1838 H N -0.726 118.300 119.070 -0.073 0.000 2.319 1838 H HA -0.201 4.354 4.556 -0.001 0.000 0.297 1838 H C 1.251 176.491 175.328 -0.146 0.000 1.097 1838 H CA 2.497 58.443 56.048 -0.170 0.000 1.285 1838 H CB -0.236 29.322 29.762 -0.340 0.000 1.368 1838 H HN 0.274 nan 8.280 nan 0.000 0.495 1839 Y N 0.231 120.588 120.300 0.094 0.000 2.519 1839 Y HA 0.102 4.651 4.550 -0.001 0.000 0.287 1839 Y C 0.729 176.693 175.900 0.106 0.000 1.128 1839 Y CA 0.636 58.799 58.100 0.106 0.000 1.282 1839 Y CB 0.465 39.037 38.460 0.187 0.000 1.027 1839 Y HN 0.075 nan 8.280 nan 0.000 0.551 1840 K N -0.928 119.544 120.400 0.120 0.000 3.218 1840 K HA -0.132 4.187 4.320 -0.001 0.000 0.276 1840 K C -0.646 175.891 176.600 -0.106 0.000 1.173 1840 K CA 0.381 56.704 56.287 0.060 0.000 0.812 1840 K CB -2.547 30.038 32.500 0.142 0.000 1.275 1840 K HN 0.066 nan 8.250 nan 0.000 0.504 1841 V N 3.029 122.674 119.914 -0.447 0.000 2.493 1841 V HA 0.064 4.183 4.120 -0.001 0.000 0.292 1841 V C -0.760 175.114 176.094 -0.367 0.000 1.016 1841 V CA -0.485 61.265 62.300 -0.917 0.000 1.097 1841 V CB 0.300 31.573 31.823 -0.917 0.000 0.947 1841 V HN 0.189 nan 8.190 nan 0.000 0.479 1842 P HA 0.236 nan 4.420 nan 0.000 0.281 1842 P C -0.654 176.611 177.300 -0.059 0.000 1.264 1842 P CA -0.655 62.413 63.100 -0.054 0.000 0.824 1842 P CB 0.829 32.562 31.700 0.056 0.000 1.092 1843 D N -0.372 120.013 120.400 -0.025 0.000 2.493 1843 D HA 0.214 4.853 4.640 -0.001 0.000 0.240 1843 D C 1.501 177.803 176.300 0.003 0.000 1.142 1843 D CA 2.110 56.101 54.000 -0.015 0.000 0.872 1843 D CB -0.375 40.423 40.800 -0.004 0.000 1.173 1843 D HN 0.708 nan 8.370 nan 0.000 0.467 1844 G N 2.170 110.971 108.800 0.002 0.000 2.176 1844 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.253 1844 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.253 1844 G C 0.491 175.413 174.900 0.037 0.000 0.979 1844 G CA 0.374 45.486 45.100 0.019 0.000 0.641 1844 G HN 0.965 nan 8.290 nan 0.000 0.530 1845 A N 0.399 123.236 122.820 0.028 0.000 2.462 1845 A HA 0.590 4.909 4.320 -0.001 0.000 0.243 1845 A C 0.810 178.436 177.584 0.069 0.000 1.076 1845 A CA 1.283 53.365 52.037 0.076 0.000 0.773 1845 A CB 0.258 19.243 19.000 -0.025 0.000 1.010 1845 A HN 0.779 nan 8.150 nan 0.000 0.493 1846 T N 2.097 116.730 114.554 0.131 0.000 2.832 1846 T HA 0.457 4.806 4.350 -0.001 0.000 0.296 1846 T C -0.205 174.577 174.700 0.137 0.000 0.968 1846 T CA -0.012 62.152 62.100 0.106 0.000 1.107 1846 T CB 0.465 69.393 68.868 0.099 0.000 0.916 1846 T HN 0.448 nan 8.240 nan 0.000 0.517 1847 V N 2.702 122.662 119.914 0.077 0.000 2.483 1847 V HA 0.720 4.839 4.120 -0.001 0.000 0.297 1847 V C 0.074 176.204 176.094 0.059 0.000 1.027 1847 V CA -1.118 61.227 62.300 0.075 0.000 0.855 1847 V CB 1.536 33.367 31.823 0.015 0.000 0.995 1847 V HN 1.051 nan 8.190 nan 0.000 0.424 1848 A N 5.580 128.441 122.820 0.067 0.000 2.312 1848 A HA 0.878 5.197 4.320 -0.001 0.000 0.326 1848 A C -0.671 176.940 177.584 0.045 0.000 1.172 1848 A CA -0.587 51.478 52.037 0.047 0.000 0.821 1848 A CB 0.805 19.828 19.000 0.039 0.000 1.166 1848 A HN 0.822 nan 8.150 nan 0.000 0.493 1849 L N 3.014 124.262 121.223 0.043 0.000 2.264 1849 L HA 0.529 4.868 4.340 -0.001 0.000 0.289 1849 L C -0.265 176.630 176.870 0.042 0.000 1.044 1849 L CA -0.730 54.139 54.840 0.048 0.000 0.807 1849 L CB 1.198 43.296 42.059 0.065 0.000 1.192 1849 L HN 0.622 nan 8.230 nan 0.000 0.425 1850 V N 1.900 121.836 119.914 0.036 0.000 2.769 1850 V HA 0.627 4.747 4.120 -0.001 0.000 0.312 1850 V C -2.606 173.504 176.094 0.027 0.000 1.061 1850 V CA -2.883 59.433 62.300 0.028 0.000 0.931 1850 V CB 1.630 33.465 31.823 0.021 0.000 1.010 1850 V HN 0.463 nan 8.190 nan 0.000 0.433 1851 P HA 0.123 nan 4.420 nan 0.000 0.262 1851 P C -0.007 177.303 177.300 0.017 0.000 1.182 1851 P CA 0.254 63.366 63.100 0.020 0.000 0.761 1851 P CB 0.214 31.924 31.700 0.016 0.000 0.795 1852 C N 0.000 119.310 119.300 0.016 0.000 2.653 1852 C HA 0.000 4.459 4.460 -0.001 0.000 0.325 1852 C CA 0.000 59.028 59.018 0.017 0.000 1.963 1852 C CB 0.000 27.749 27.740 0.016 0.000 2.134 1852 C HN 0.000 nan 8.230 nan 0.000 0.568