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 2r2o_1_B DATA FIRST_RESID 1746 DATA SEQUENCE YRPLTLNALL AVGPXXXXAQ GVPVKVLDCD TISQAKEKXL 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 0.000 175.894 175.900 -0.010 0.000 1.272 1746 Y CA 0.000 58.094 58.100 -0.010 0.000 1.940 1746 Y CB 0.000 38.454 38.460 -0.010 0.000 1.050 1747 R N 3.364 123.857 120.500 -0.012 0.000 2.484 1747 R HA 0.200 4.539 4.340 -0.001 0.000 0.293 1747 R C -2.705 173.587 176.300 -0.013 0.000 1.023 1747 R CA -0.736 55.357 56.100 -0.012 0.000 1.037 1747 R CB 0.564 30.855 30.300 -0.014 0.000 0.951 1747 R HN 0.245 nan 8.270 nan 0.000 0.418 1748 P HA 0.099 nan 4.420 nan 0.000 0.271 1748 P C -0.862 176.429 177.300 -0.014 0.000 1.218 1748 P CA 0.104 63.197 63.100 -0.011 0.000 0.780 1748 P CB 0.813 32.508 31.700 -0.008 0.000 0.901 1749 L N 1.373 122.586 121.223 -0.017 0.000 2.371 1749 L HA 0.516 4.855 4.340 -0.001 0.000 0.262 1749 L C 0.033 176.894 176.870 -0.015 0.000 1.006 1749 L CA -0.568 54.260 54.840 -0.020 0.000 0.818 1749 L CB 2.456 44.494 42.059 -0.034 0.000 1.354 1749 L HN 0.210 nan 8.230 nan 0.000 0.415 1750 T N 2.738 117.285 114.554 -0.012 0.000 2.786 1750 T HA 0.614 4.964 4.350 -0.001 0.000 0.283 1750 T C -0.269 174.427 174.700 -0.008 0.000 0.992 1750 T CA -0.468 61.627 62.100 -0.008 0.000 0.954 1750 T CB 1.098 69.964 68.868 -0.003 0.000 0.934 1750 T HN 0.234 nan 8.240 nan 0.000 0.440 1751 L N 2.924 124.142 121.223 -0.009 0.000 2.360 1751 L HA 0.540 4.880 4.340 -0.001 0.000 0.271 1751 L C 0.570 177.442 176.870 0.004 0.000 1.057 1751 L CA -1.112 53.725 54.840 -0.005 0.000 0.803 1751 L CB 0.753 42.803 42.059 -0.014 0.000 1.207 1751 L HN 0.507 nan 8.230 nan 0.000 0.445 1752 N N 1.719 120.426 118.700 0.013 0.000 2.521 1752 N HA 0.410 5.150 4.740 -0.001 0.000 0.236 1752 N C -0.783 174.732 175.510 0.008 0.000 1.067 1752 N CA -0.210 52.846 53.050 0.010 0.000 0.939 1752 N CB 0.958 39.455 38.487 0.016 0.000 1.201 1752 N HN 0.691 nan 8.380 nan 0.000 0.511 1753 A N 3.663 126.484 122.820 0.001 0.000 2.301 1753 A HA 0.708 5.027 4.320 -0.001 0.000 0.312 1753 A C -0.677 176.901 177.584 -0.010 0.000 1.182 1753 A CA -0.516 51.521 52.037 0.000 0.000 0.826 1753 A CB 0.352 19.353 19.000 0.003 0.000 1.134 1753 A HN 0.670 nan 8.150 nan 0.000 0.501 1754 L N 1.801 123.020 121.223 -0.008 0.000 2.371 1754 L HA 0.529 4.869 4.340 -0.001 0.000 0.262 1754 L C -0.710 176.154 176.870 -0.010 0.000 1.006 1754 L CA -0.681 54.149 54.840 -0.017 0.000 0.818 1754 L CB 1.782 43.833 42.059 -0.013 0.000 1.354 1754 L HN 0.553 nan 8.230 nan 0.000 0.415 1755 L N 1.285 122.494 121.223 -0.023 0.000 2.305 1755 L HA 0.384 4.723 4.340 -0.001 0.000 0.281 1755 L C 1.128 178.001 176.870 0.005 0.000 1.085 1755 L CA -0.181 54.658 54.840 -0.002 0.000 0.813 1755 L CB 1.579 43.626 42.059 -0.020 0.000 1.157 1755 L HN 0.885 nan 8.230 nan 0.000 0.436 1756 A N 3.499 126.330 122.820 0.019 0.000 2.119 1756 A HA 0.142 4.462 4.320 -0.001 0.000 0.216 1756 A C 0.687 178.282 177.584 0.019 0.000 1.152 1756 A CA 0.503 52.552 52.037 0.019 0.000 0.708 1756 A CB -0.190 18.825 19.000 0.025 0.000 0.805 1756 A HN 0.512 nan 8.150 nan 0.000 0.460 1757 V N -4.392 115.535 119.914 0.022 0.000 2.994 1757 V HA 0.887 5.006 4.120 -0.001 0.000 0.318 1757 V C 0.303 176.404 176.094 0.012 0.000 1.085 1757 V CA -0.410 61.902 62.300 0.020 0.000 0.998 1757 V CB 0.565 32.404 31.823 0.027 0.000 1.063 1757 V HN 1.784 nan 8.190 nan 0.000 0.447 1758 G N 1.698 110.503 108.800 0.009 0.000 2.690 1758 G HA2 0.104 4.063 3.960 -0.001 0.000 0.686 1758 G HA3 0.104 4.063 3.960 -0.001 0.000 0.686 1758 G C -1.833 173.066 174.900 -0.002 0.000 1.277 1758 G CA -0.299 44.803 45.100 0.002 0.000 0.799 1758 G HN 1.222 nan 8.290 nan 0.000 0.613 1765 Q N 0.393 120.187 119.800 -0.010 0.000 2.432 1765 Q HA 0.286 4.625 4.340 -0.001 0.000 0.205 1765 Q C 1.073 177.061 176.000 -0.020 0.000 0.945 1765 Q CA 0.775 56.568 55.803 -0.016 0.000 0.924 1765 Q CB -0.096 28.632 28.738 -0.017 0.000 1.016 1765 Q HN 1.210 nan 8.270 nan 0.000 0.503 1766 G N 0.336 109.128 108.800 -0.014 0.000 2.483 1766 G HA2 0.413 4.373 3.960 -0.001 0.000 0.248 1766 G HA3 0.413 4.373 3.960 -0.001 0.000 0.248 1766 G C -0.075 174.816 174.900 -0.015 0.000 1.248 1766 G CA 0.249 45.340 45.100 -0.014 0.000 0.838 1766 G HN 0.655 nan 8.290 nan 0.000 0.566 1767 V N -0.060 119.843 119.914 -0.018 0.000 2.667 1767 V HA 0.787 4.907 4.120 -0.001 0.000 0.308 1767 V C -2.344 173.745 176.094 -0.009 0.000 1.048 1767 V CA -2.715 59.575 62.300 -0.016 0.000 0.928 1767 V CB 2.137 33.945 31.823 -0.025 0.000 1.004 1767 V HN 0.625 nan 8.190 nan 0.000 0.444 1768 P HA 0.361 nan 4.420 nan 0.000 0.280 1768 P C -0.868 176.431 177.300 -0.002 0.000 1.244 1768 P CA -0.121 62.977 63.100 -0.003 0.000 0.784 1768 P CB 1.507 33.206 31.700 -0.002 0.000 0.913 1769 V N 4.370 124.283 119.914 -0.001 0.000 2.447 1769 V HA 0.234 4.354 4.120 -0.001 0.000 0.292 1769 V C 0.404 176.497 176.094 -0.003 0.000 1.021 1769 V CA -0.773 61.527 62.300 0.000 0.000 0.850 1769 V CB 1.495 33.320 31.823 0.003 0.000 1.005 1769 V HN 0.414 nan 8.190 nan 0.000 0.426 1770 K N 3.894 124.293 120.400 -0.002 0.000 2.379 1770 K HA 0.555 4.875 4.320 -0.001 0.000 0.284 1770 K C -0.181 176.416 176.600 -0.005 0.000 1.044 1770 K CA -0.118 56.167 56.287 -0.004 0.000 0.974 1770 K CB 1.349 33.848 32.500 -0.002 0.000 0.962 1770 K HN 0.638 nan 8.250 nan 0.000 0.474 1771 V N 0.465 120.373 119.914 -0.009 0.000 3.167 1771 V HA 0.569 4.689 4.120 -0.001 0.000 0.310 1771 V C -0.749 175.337 176.094 -0.013 0.000 1.207 1771 V CA -1.338 60.955 62.300 -0.011 0.000 1.059 1771 V CB 1.421 33.234 31.823 -0.017 0.000 1.079 1771 V HN 0.544 nan 8.190 nan 0.000 0.446 1772 L N 1.307 122.523 121.223 -0.012 0.000 2.331 1772 L HA 0.511 4.850 4.340 -0.001 0.000 0.275 1772 L C 1.016 177.875 176.870 -0.018 0.000 1.022 1772 L CA -0.597 54.236 54.840 -0.013 0.000 0.812 1772 L CB 1.716 43.770 42.059 -0.009 0.000 1.257 1772 L HN 0.977 nan 8.230 nan 0.000 0.435 1773 D N 0.089 120.477 120.400 -0.020 0.000 2.310 1773 D HA -0.152 4.488 4.640 -0.001 0.000 0.212 1773 D C 1.532 177.825 176.300 -0.013 0.000 0.965 1773 D CA 0.827 54.812 54.000 -0.025 0.000 0.879 1773 D CB -0.246 40.536 40.800 -0.030 0.000 0.921 1773 D HN 0.638 nan 8.370 nan 0.000 0.510 1774 C N -0.769 118.526 119.300 -0.009 0.000 2.697 1774 C HA 0.232 4.692 4.460 -0.001 0.000 0.267 1774 C C 0.324 175.313 174.990 -0.000 0.000 1.278 1774 C CA -1.161 57.854 59.018 -0.004 0.000 1.708 1774 C CB -0.998 26.738 27.740 -0.006 0.000 1.860 1774 C HN -0.106 nan 8.230 nan 0.000 0.589 1775 D N 3.647 124.046 120.400 -0.001 0.000 2.455 1775 D HA 0.183 4.822 4.640 -0.001 0.000 0.241 1775 D C 1.031 177.338 176.300 0.012 0.000 1.138 1775 D CA 0.970 54.972 54.000 0.003 0.000 0.877 1775 D CB 1.316 42.116 40.800 0.000 0.000 1.187 1775 D HN 0.643 nan 8.370 nan 0.000 0.451 1776 T N -0.476 114.086 114.554 0.013 0.000 2.748 1776 T HA 0.070 4.419 4.350 -0.001 0.000 0.304 1776 T C 1.822 176.542 174.700 0.034 0.000 1.041 1776 T CA -0.825 61.288 62.100 0.022 0.000 1.033 1776 T CB 0.660 69.536 68.868 0.014 0.000 0.995 1776 T HN 0.126 nan 8.240 nan 0.000 0.536 1777 I N 0.630 121.234 120.570 0.056 0.000 2.226 1777 I HA -0.112 4.058 4.170 -0.001 0.000 0.245 1777 I C 2.855 178.990 176.117 0.031 0.000 1.100 1777 I CA 1.073 62.406 61.300 0.055 0.000 1.374 1777 I CB -2.120 35.935 38.000 0.091 0.000 1.057 1777 I HN 0.715 nan 8.210 nan 0.000 0.413 1778 S N 0.461 116.178 115.700 0.028 0.000 2.365 1778 S HA -0.265 4.205 4.470 -0.001 0.000 0.225 1778 S C 1.966 176.574 174.600 0.014 0.000 1.039 1778 S CA 1.546 59.756 58.200 0.018 0.000 1.033 1778 S CB -0.244 62.965 63.200 0.015 0.000 0.887 1778 S HN 0.524 nan 8.310 nan 0.000 0.447 1779 Q N 0.300 120.108 119.800 0.013 0.000 2.079 1779 Q HA -0.035 4.305 4.340 -0.001 0.000 0.200 1779 Q C 2.535 178.540 176.000 0.009 0.000 0.974 1779 Q CA 1.358 57.166 55.803 0.009 0.000 0.840 1779 Q CB -0.345 28.397 28.738 0.008 0.000 0.898 1779 Q HN 0.597 nan 8.270 nan 0.000 0.430 1780 A N 1.474 124.300 122.820 0.009 0.000 1.902 1780 A HA -0.249 4.071 4.320 -0.001 0.000 0.217 1780 A C 2.001 179.591 177.584 0.009 0.000 1.181 1780 A CA 1.695 53.735 52.037 0.004 0.000 0.623 1780 A CB -0.474 18.523 19.000 -0.005 0.000 0.818 1780 A HN 0.223 nan 8.150 nan 0.000 0.443 1781 K N -0.261 120.147 120.400 0.013 0.000 2.044 1781 K HA -0.254 4.066 4.320 -0.001 0.000 0.210 1781 K C 2.121 178.735 176.600 0.024 0.000 1.049 1781 K CA 1.911 58.210 56.287 0.020 0.000 0.927 1781 K CB -0.208 32.303 32.500 0.019 0.000 0.713 1781 K HN 0.657 nan 8.250 nan 0.000 0.443 1782 E N 0.903 121.113 120.200 0.017 0.000 2.058 1782 E HA -0.170 4.180 4.350 -0.001 0.000 0.194 1782 E C 0.066 176.680 176.600 0.023 0.000 0.997 1782 E CA 1.213 57.622 56.400 0.015 0.000 0.801 1782 E CB 0.120 29.825 29.700 0.008 0.000 0.746 1782 E HN 0.204 nan 8.360 nan 0.000 0.450 1786 D N 0.594 121.055 120.400 0.102 0.000 2.178 1786 D HA -0.115 4.524 4.640 -0.001 0.000 0.202 1786 D C 1.953 178.299 176.300 0.077 0.000 0.974 1786 D CA 1.112 55.161 54.000 0.082 0.000 0.841 1786 D CB 0.236 41.063 40.800 0.045 0.000 0.953 1786 D HN 0.275 nan 8.370 nan 0.000 0.478 1787 Q N 0.090 119.926 119.800 0.061 0.000 2.033 1787 Q HA 0.041 4.381 4.340 -0.001 0.000 0.196 1787 Q C 2.668 178.682 176.000 0.022 0.000 0.970 1787 Q CA 0.389 56.213 55.803 0.035 0.000 0.828 1787 Q CB -0.466 28.283 28.738 0.019 0.000 0.895 1787 Q HN 0.336 nan 8.270 nan 0.000 0.440 1788 L N -0.618 120.618 121.223 0.022 0.000 2.042 1788 L HA -0.182 4.157 4.340 -0.001 0.000 0.210 1788 L C 1.455 178.211 176.870 -0.190 0.000 1.076 1788 L CA 1.251 56.038 54.840 -0.088 0.000 0.749 1788 L CB -0.305 41.688 42.059 -0.110 0.000 0.893 1788 L HN 0.206 nan 8.230 nan 0.000 0.432 1789 Y N -0.581 119.720 120.300 0.001 0.000 2.532 1789 Y HA 0.139 4.689 4.550 -0.000 0.000 0.283 1789 Y C 0.925 176.826 175.900 0.001 0.000 1.181 1789 Y CA -0.478 57.623 58.100 0.001 0.000 1.256 1789 Y CB -0.118 38.343 38.460 0.002 0.000 1.112 1789 Y HN -0.024 nan 8.280 nan 0.000 0.521 1790 K N 0.567 121.023 120.400 0.093 0.000 2.491 1790 K HA 0.129 4.448 4.320 -0.001 0.000 0.279 1790 K C 1.244 177.873 176.600 0.049 0.000 1.026 1790 K CA 1.379 57.702 56.287 0.060 0.000 1.070 1790 K CB -0.155 32.363 32.500 0.030 0.000 0.887 1790 K HN 0.587 nan 8.250 nan 0.000 0.481 1791 G N 2.105 110.935 108.800 0.050 0.000 2.241 1791 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.244 1791 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.244 1791 G C -0.186 174.746 174.900 0.053 0.000 0.998 1791 G CA 0.048 45.172 45.100 0.040 0.000 0.621 1791 G HN 0.530 nan 8.290 nan 0.000 0.519 1792 V N 2.983 122.950 119.914 0.088 0.000 2.406 1792 V HA 0.471 4.590 4.120 -0.001 0.000 0.272 1792 V C -1.470 174.668 176.094 0.072 0.000 1.043 1792 V CA -1.555 60.808 62.300 0.106 0.000 0.915 1792 V CB 1.300 33.252 31.823 0.215 0.000 0.988 1792 V HN 0.140 nan 8.190 nan 0.000 0.466 1793 P HA 0.010 nan 4.420 nan 0.000 0.266 1793 P C 0.860 178.161 177.300 0.002 0.000 1.193 1793 P CA -0.255 62.857 63.100 0.021 0.000 0.770 1793 P CB 0.598 32.307 31.700 0.015 0.000 0.836 1794 L N 3.644 124.860 121.223 -0.012 0.000 2.034 1794 L HA -0.252 4.088 4.340 -0.001 0.000 0.217 1794 L C 1.984 178.828 176.870 -0.044 0.000 1.077 1794 L CA 2.917 57.735 54.840 -0.035 0.000 0.769 1794 L CB -1.837 40.207 42.059 -0.026 0.000 0.890 1794 L HN 0.542 nan 8.230 nan 0.000 0.435 1795 T N -3.802 110.738 114.554 -0.025 0.000 3.051 1795 T HA -0.119 4.230 4.350 -0.001 0.000 0.269 1795 T C 1.474 176.161 174.700 -0.022 0.000 1.127 1795 T CA 1.050 63.137 62.100 -0.022 0.000 1.107 1795 T CB -0.298 68.564 68.868 -0.010 0.000 0.898 1795 T HN 0.497 nan 8.240 nan 0.000 0.517 1796 Q N 0.200 119.988 119.800 -0.020 0.000 2.179 1796 Q HA 0.309 4.649 4.340 -0.001 0.000 0.213 1796 Q C 0.183 176.159 176.000 -0.040 0.000 0.833 1796 Q CA -0.039 55.762 55.803 -0.004 0.000 0.990 1796 Q CB 0.928 29.687 28.738 0.035 0.000 1.132 1796 Q HN 0.582 nan 8.270 nan 0.000 0.493 1797 R N 1.860 122.280 120.500 -0.134 0.000 2.540 1797 R HA 0.419 4.759 4.340 -0.001 0.000 0.287 1797 R C -2.165 173.967 176.300 -0.279 0.000 0.980 1797 R CA -1.647 54.239 56.100 -0.357 0.000 0.966 1797 R CB 0.583 30.635 30.300 -0.413 0.000 1.106 1797 R HN -0.038 nan 8.270 nan 0.000 0.480 1798 P HA -0.029 nan 4.420 nan 0.000 0.271 1798 P C -0.807 176.402 177.300 -0.152 0.000 1.218 1798 P CA -0.278 62.718 63.100 -0.174 0.000 0.780 1798 P CB 0.510 32.136 31.700 -0.125 0.000 0.901 1799 D N 3.145 123.493 120.400 -0.087 0.000 2.434 1799 D HA 0.004 4.643 4.640 -0.001 0.000 0.252 1799 D C -1.386 174.881 176.300 -0.055 0.000 1.185 1799 D CA -1.697 52.264 54.000 -0.064 0.000 0.886 1799 D CB 0.401 41.177 40.800 -0.040 0.000 1.148 1799 D HN 0.100 nan 8.370 nan 0.000 0.483 1800 P HA -0.162 nan 4.420 nan 0.000 0.216 1800 P C 1.207 178.498 177.300 -0.014 0.000 1.150 1800 P CA 0.762 63.843 63.100 -0.033 0.000 0.843 1800 P CB 0.148 31.831 31.700 -0.027 0.000 0.787 1801 R N -0.898 119.594 120.500 -0.013 0.000 2.293 1801 R HA -0.023 4.316 4.340 -0.001 0.000 0.219 1801 R C 2.105 178.404 176.300 -0.001 0.000 1.091 1801 R CA 1.592 57.689 56.100 -0.005 0.000 1.004 1801 R CB -2.369 27.928 30.300 -0.005 0.000 0.865 1801 R HN 0.576 nan 8.270 nan 0.000 0.469 1802 T N -2.538 112.013 114.554 -0.005 0.000 3.107 1802 T HA 0.334 4.684 4.350 -0.001 0.000 0.249 1802 T C 0.471 175.177 174.700 0.009 0.000 1.096 1802 T CA 0.025 62.126 62.100 0.001 0.000 1.012 1802 T CB -0.126 68.740 68.868 -0.004 0.000 0.977 1802 T HN 0.152 nan 8.240 nan 0.000 0.527 1803 L N 1.148 122.378 121.223 0.011 0.000 2.362 1803 L HA 0.630 4.970 4.340 -0.001 0.000 0.271 1803 L C -0.706 176.178 176.870 0.022 0.000 1.002 1803 L CA -1.125 53.728 54.840 0.022 0.000 0.818 1803 L CB 1.936 44.013 42.059 0.030 0.000 1.298 1803 L HN 0.027 nan 8.230 nan 0.000 0.420 1804 D N 0.975 121.391 120.400 0.025 0.000 2.228 1804 D HA 0.406 5.046 4.640 -0.001 0.000 0.247 1804 D C -0.761 175.552 176.300 0.023 0.000 0.995 1804 D CA -0.292 53.722 54.000 0.023 0.000 0.903 1804 D CB 2.977 43.792 40.800 0.024 0.000 1.205 1804 D HN 0.018 nan 8.370 nan 0.000 0.459 1805 V N 1.680 121.604 119.914 0.016 0.000 2.364 1805 V HA 0.169 4.288 4.120 -0.001 0.000 0.272 1805 V C 0.275 176.373 176.094 0.008 0.000 1.036 1805 V CA -0.336 61.970 62.300 0.010 0.000 0.880 1805 V CB 1.137 32.959 31.823 -0.002 0.000 0.991 1805 V HN 0.419 nan 8.190 nan 0.000 0.460 1806 E N 4.772 124.983 120.200 0.019 0.000 2.141 1806 E HA 0.194 4.544 4.350 -0.001 0.000 0.259 1806 E C -1.262 175.367 176.600 0.049 0.000 0.883 1806 E CA -0.762 55.650 56.400 0.020 0.000 0.744 1806 E CB 0.820 30.522 29.700 0.003 0.000 1.150 1806 E HN 0.681 nan 8.360 nan 0.000 0.420 1807 W N 6.142 127.349 121.300 -0.154 0.000 2.437 1807 W HA 0.196 4.855 4.660 -0.001 0.000 0.312 1807 W C -0.596 175.793 176.519 -0.217 0.000 1.242 1807 W CA -1.014 56.233 57.345 -0.164 0.000 1.340 1807 W CB 0.431 29.794 29.460 -0.162 0.000 1.327 1807 W HN 0.468 nan 8.180 nan 0.000 0.476 1808 R N 5.168 125.442 120.500 -0.377 0.000 2.870 1808 R HA 0.172 4.512 4.340 -0.001 0.000 0.254 1808 R C 0.091 176.057 176.300 -0.557 0.000 1.392 1808 R CA -0.262 55.355 56.100 -0.804 0.000 1.322 1808 R CB 0.602 30.429 30.300 -0.788 0.000 1.205 1808 R HN 0.303 nan 8.270 nan 0.000 0.597 1809 S N 0.333 115.602 115.700 -0.718 0.000 2.480 1809 S HA 0.305 4.775 4.470 -0.001 0.000 0.286 1809 S C 1.328 175.777 174.600 -0.252 0.000 1.180 1809 S CA -0.654 57.167 58.200 -0.632 0.000 1.075 1809 S CB 1.508 63.937 63.200 -1.285 0.000 0.996 1809 S HN 0.663 nan 8.310 nan 0.000 0.487 1810 G N 3.042 111.763 108.800 -0.132 0.000 2.572 1810 G HA2 -0.008 3.952 3.960 -0.001 0.000 0.216 1810 G HA3 -0.008 3.952 3.960 -0.001 0.000 0.216 1810 G C 0.952 175.802 174.900 -0.082 0.000 1.133 1810 G CA 0.653 45.716 45.100 -0.062 0.000 0.791 1810 G HN 0.607 nan 8.290 nan 0.000 0.538 1811 V N 0.545 120.389 119.914 -0.117 0.000 2.436 1811 V HA 0.197 4.316 4.120 -0.001 0.000 0.240 1811 V C 2.937 178.959 176.094 -0.120 0.000 1.040 1811 V CA 1.625 63.873 62.300 -0.086 0.000 1.052 1811 V CB -0.072 31.731 31.823 -0.033 0.000 0.707 1811 V HN 0.350 nan 8.190 nan 0.000 0.469 1812 A N -0.925 121.748 122.820 -0.245 0.000 2.132 1812 A HA 0.540 4.860 4.320 -0.001 0.000 0.213 1812 A C 1.290 178.754 177.584 -0.200 0.000 1.154 1812 A CA 1.068 52.972 52.037 -0.222 0.000 0.753 1812 A CB -0.314 18.484 19.000 -0.337 0.000 0.826 1812 A HN 1.155 nan 8.150 nan 0.000 0.469 1813 G N -1.398 107.267 108.800 -0.224 0.000 2.655 1813 G HA2 -0.039 3.921 3.960 -0.001 0.000 0.680 1813 G HA3 -0.039 3.921 3.960 -0.001 0.000 0.680 1813 G C -0.867 173.984 174.900 -0.082 0.000 1.302 1813 G CA -0.423 44.606 45.100 -0.119 0.000 0.872 1813 G HN 0.515 nan 8.290 nan 0.000 0.540 1814 H N 0.193 119.145 119.070 -0.197 0.000 2.969 1814 H HA 0.536 5.092 4.556 -0.001 0.000 0.269 1814 H C 0.770 176.034 175.328 -0.107 0.000 1.223 1814 H CA -0.236 55.715 56.048 -0.163 0.000 1.400 1814 H CB 0.026 29.729 29.762 -0.098 0.000 1.500 1814 H HN 0.481 nan 8.280 nan 0.000 0.486 1815 L N 3.850 125.059 121.223 -0.023 0.000 2.309 1815 L HA 0.307 4.647 4.340 -0.001 0.000 0.282 1815 L C 0.053 176.936 176.870 0.022 0.000 1.036 1815 L CA -0.886 53.965 54.840 0.018 0.000 0.806 1815 L CB 1.591 43.679 42.059 0.050 0.000 1.220 1815 L HN 0.393 nan 8.230 nan 0.000 0.429 1816 I N 4.593 125.175 120.570 0.019 0.000 2.337 1816 I HA 0.241 4.410 4.170 -0.001 0.000 0.291 1816 I C 0.223 176.314 176.117 -0.042 0.000 1.046 1816 I CA -0.097 61.206 61.300 0.005 0.000 1.324 1816 I CB 0.829 38.847 38.000 0.030 0.000 1.409 1816 I HN 0.389 nan 8.210 nan 0.000 0.494 1817 L N 6.112 127.264 121.223 -0.117 0.000 2.334 1817 L HA 0.548 4.887 4.340 -0.001 0.000 0.277 1817 L C 0.277 177.158 176.870 0.019 0.000 1.075 1817 L CA -0.219 54.476 54.840 -0.242 0.000 0.804 1817 L CB 1.328 43.149 42.059 -0.396 0.000 1.174 1817 L HN 0.579 nan 8.230 nan 0.000 0.438 1818 S N -0.200 115.612 115.700 0.186 0.000 2.588 1818 S HA 0.228 4.697 4.470 -0.001 0.000 0.275 1818 S C -0.096 174.606 174.600 0.169 0.000 1.130 1818 S CA -0.761 57.527 58.200 0.147 0.000 0.855 1818 S CB 2.176 65.448 63.200 0.121 0.000 1.116 1818 S HN 0.571 nan 8.310 nan 0.000 0.472 1819 D N 1.560 122.011 120.400 0.086 0.000 2.182 1819 D HA -0.013 4.626 4.640 -0.001 0.000 0.201 1819 D C 0.140 176.436 176.300 -0.007 0.000 0.986 1819 D CA 1.231 55.253 54.000 0.037 0.000 0.847 1819 D CB 0.212 41.023 40.800 0.019 0.000 0.942 1819 D HN 0.441 nan 8.370 nan 0.000 0.467 1820 E N 0.230 120.440 120.200 0.016 0.000 2.278 1820 E HA 0.478 4.828 4.350 -0.001 0.000 0.272 1820 E C -0.898 175.720 176.600 0.030 0.000 0.890 1820 E CA -0.869 55.527 56.400 -0.006 0.000 0.770 1820 E CB 2.485 32.181 29.700 -0.006 0.000 1.212 1820 E HN 0.341 nan 8.360 nan 0.000 0.415 1821 D N -1.208 119.208 120.400 0.027 0.000 2.851 1821 D HA 0.103 4.742 4.640 -0.001 0.000 0.339 1821 D C 1.086 177.419 176.300 0.055 0.000 1.347 1821 D CA -0.013 54.026 54.000 0.066 0.000 0.888 1821 D CB 0.341 41.222 40.800 0.136 0.000 1.431 1821 D HN 0.447 nan 8.370 nan 0.000 0.509 1822 V N -1.923 118.036 119.914 0.075 0.000 2.867 1822 V HA -0.059 4.061 4.120 -0.001 0.000 0.260 1822 V C 1.680 177.821 176.094 0.078 0.000 1.099 1822 V CA 2.527 64.867 62.300 0.066 0.000 1.122 1822 V CB -1.689 30.174 31.823 0.066 0.000 0.708 1822 V HN 0.835 nan 8.190 nan 0.000 0.490 1823 T N -2.664 111.956 114.554 0.111 0.000 3.100 1823 T HA 0.144 4.494 4.350 -0.001 0.000 0.253 1823 T C 0.991 175.778 174.700 0.144 0.000 1.118 1823 T CA 0.583 62.770 62.100 0.144 0.000 1.058 1823 T CB -0.511 68.488 68.868 0.218 0.000 0.953 1823 T HN 0.448 nan 8.240 nan 0.000 0.515 1824 S N 2.384 118.086 115.700 0.004 0.000 2.552 1824 S HA 0.080 4.549 4.470 -0.001 0.000 0.289 1824 S C 0.151 174.750 174.600 -0.001 0.000 1.304 1824 S CA -0.333 57.782 58.200 -0.141 0.000 1.063 1824 S CB 0.440 63.558 63.200 -0.137 0.000 0.848 1824 S HN 0.646 nan 8.310 nan 0.000 0.499 1825 E N 2.225 122.437 120.200 0.018 0.000 2.415 1825 E HA 0.196 4.545 4.350 -0.001 0.000 0.263 1825 E C -0.965 175.660 176.600 0.043 0.000 0.995 1825 E CA -0.155 56.284 56.400 0.066 0.000 0.915 1825 E CB 0.464 30.212 29.700 0.079 0.000 0.951 1825 E HN 0.308 nan 8.360 nan 0.000 0.449 1826 V N 3.477 123.424 119.914 0.055 0.000 2.769 1826 V HA 0.321 4.441 4.120 -0.001 0.000 0.312 1826 V C -0.740 175.403 176.094 0.080 0.000 1.061 1826 V CA -0.800 61.542 62.300 0.071 0.000 0.931 1826 V CB 2.169 34.026 31.823 0.057 0.000 1.010 1826 V HN 0.599 nan 8.190 nan 0.000 0.433 1827 Q N 1.784 121.659 119.800 0.125 0.000 2.483 1827 Q HA 0.574 4.914 4.340 -0.001 0.000 0.245 1827 Q C 0.531 176.648 176.000 0.196 0.000 0.902 1827 Q CA -0.097 55.780 55.803 0.123 0.000 0.767 1827 Q CB 1.151 29.939 28.738 0.083 0.000 1.341 1827 Q HN 1.807 nan 8.270 nan 0.000 0.453 1828 G N 1.497 110.376 108.800 0.132 0.000 2.602 1828 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.310 1828 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.310 1828 G C 0.642 175.598 174.900 0.094 0.000 1.183 1828 G CA 0.662 45.836 45.100 0.123 0.000 0.979 1828 G HN 0.709 nan 8.290 nan 0.000 0.545 1829 L N -0.095 121.168 121.223 0.067 0.000 2.592 1829 L HA 0.323 4.663 4.340 -0.001 0.000 0.227 1829 L C 0.542 177.327 176.870 -0.142 0.000 1.127 1829 L CA -0.286 54.509 54.840 -0.075 0.000 0.884 1829 L CB 0.057 42.014 42.059 -0.171 0.000 1.065 1829 L HN 0.334 nan 8.230 nan 0.000 0.457 1830 W N 0.050 121.345 121.300 -0.008 0.000 2.351 1830 W HA 0.426 5.086 4.660 0.000 0.000 0.311 1830 W C 0.542 177.052 176.519 -0.015 0.000 1.168 1830 W CA -0.337 57.002 57.345 -0.011 0.000 1.200 1830 W CB 0.914 30.368 29.460 -0.010 0.000 1.221 1830 W HN -0.343 nan 8.180 nan 0.000 0.519 1831 R N 3.758 124.372 120.500 0.190 0.000 2.670 1831 R HA 0.607 4.947 4.340 -0.001 0.000 0.289 1831 R C -0.931 175.426 176.300 0.095 0.000 0.965 1831 R CA -1.172 54.990 56.100 0.104 0.000 0.899 1831 R CB 1.738 32.059 30.300 0.036 0.000 1.173 1831 R HN 0.729 nan 8.270 nan 0.000 0.456 1832 R N 2.961 123.484 120.500 0.039 0.000 2.407 1832 R HA 0.475 4.814 4.340 -0.001 0.000 0.303 1832 R C -0.291 175.966 176.300 -0.073 0.000 0.981 1832 R CA -0.549 55.551 56.100 -0.000 0.000 0.905 1832 R CB 0.954 31.245 30.300 -0.015 0.000 1.099 1832 R HN 0.638 nan 8.270 nan 0.000 0.459 1833 L N 3.584 124.772 121.223 -0.058 0.000 2.456 1833 L HA 0.093 4.433 4.340 -0.001 0.000 0.272 1833 L C 0.115 176.888 176.870 -0.162 0.000 1.189 1833 L CA -0.207 54.580 54.840 -0.088 0.000 0.846 1833 L CB 0.413 42.449 42.059 -0.038 0.000 1.111 1833 L HN 0.629 nan 8.230 nan 0.000 0.475 1834 N N 1.184 119.747 118.700 -0.227 0.000 2.520 1834 N HA 0.233 4.972 4.740 -0.001 0.000 0.273 1834 N C -0.011 175.457 175.510 -0.069 0.000 1.155 1834 N CA -0.178 52.669 53.050 -0.339 0.000 0.967 1834 N CB 1.179 39.431 38.487 -0.391 0.000 1.092 1834 N HN 0.640 nan 8.380 nan 0.000 0.457 1835 T N -2.139 112.413 114.554 -0.003 0.000 2.905 1835 T HA 0.447 4.796 4.350 -0.001 0.000 0.283 1835 T C 1.596 176.383 174.700 0.145 0.000 1.031 1835 T CA -0.862 61.277 62.100 0.065 0.000 1.002 1835 T CB 0.610 69.496 68.868 0.030 0.000 1.200 1835 T HN 0.233 nan 8.240 nan 0.000 0.560 1836 L N 0.429 121.700 121.223 0.079 0.000 2.042 1836 L HA -0.091 4.249 4.340 -0.001 0.000 0.210 1836 L C 3.698 180.564 176.870 -0.007 0.000 1.076 1836 L CA 2.110 56.964 54.840 0.024 0.000 0.749 1836 L CB -1.278 40.747 42.059 -0.056 0.000 0.893 1836 L HN 0.962 nan 8.230 nan 0.000 0.432 1837 Q N -0.219 119.580 119.800 -0.002 0.000 2.124 1837 Q HA -0.313 4.027 4.340 -0.001 0.000 0.202 1837 Q C 1.937 177.926 176.000 -0.018 0.000 0.977 1837 Q CA 2.067 57.859 55.803 -0.019 0.000 0.850 1837 Q CB -1.436 27.296 28.738 -0.011 0.000 0.901 1837 Q HN 0.712 nan 8.270 nan 0.000 0.429 1838 H N -1.171 117.844 119.070 -0.092 0.000 2.321 1838 H HA -0.185 4.370 4.556 -0.001 0.000 0.295 1838 H C 1.493 176.705 175.328 -0.194 0.000 1.102 1838 H CA 2.527 58.470 56.048 -0.176 0.000 1.266 1838 H CB -0.274 29.314 29.762 -0.291 0.000 1.363 1838 H HN 0.649 nan 8.280 nan 0.000 0.492 1839 Y N 0.398 120.622 120.300 -0.126 0.000 2.546 1839 Y HA 0.126 4.675 4.550 -0.001 0.000 0.287 1839 Y C 0.706 176.474 175.900 -0.220 0.000 1.158 1839 Y CA 0.471 58.471 58.100 -0.166 0.000 1.307 1839 Y CB 0.413 38.796 38.460 -0.127 0.000 1.036 1839 Y HN 0.050 nan 8.280 nan 0.000 0.532 1840 K N -0.365 119.979 120.400 -0.093 0.000 3.125 1840 K HA -0.153 4.167 4.320 -0.001 0.000 0.268 1840 K C -0.638 175.839 176.600 -0.204 0.000 1.078 1840 K CA 0.363 56.596 56.287 -0.089 0.000 0.775 1840 K CB -2.240 30.261 32.500 0.000 0.000 1.253 1840 K HN 0.053 nan 8.250 nan 0.000 0.486 1841 V N 2.724 122.362 119.914 -0.460 0.000 2.485 1841 V HA 0.046 4.166 4.120 -0.001 0.000 0.287 1841 V C -0.916 175.022 176.094 -0.261 0.000 1.022 1841 V CA -0.584 61.289 62.300 -0.711 0.000 1.067 1841 V CB 0.306 31.630 31.823 -0.832 0.000 0.967 1841 V HN 0.197 nan 8.190 nan 0.000 0.479 1842 P HA 0.215 nan 4.420 nan 0.000 0.279 1842 P C -0.560 176.733 177.300 -0.012 0.000 1.252 1842 P CA -0.639 62.460 63.100 -0.003 0.000 0.811 1842 P CB 0.678 32.430 31.700 0.088 0.000 1.035 1843 D N 0.356 120.753 120.400 -0.005 0.000 2.533 1843 D HA 0.171 4.811 4.640 -0.001 0.000 0.236 1843 D C 1.529 177.840 176.300 0.018 0.000 1.137 1843 D CA 2.106 56.105 54.000 -0.001 0.000 0.867 1843 D CB -0.291 40.510 40.800 0.001 0.000 1.170 1843 D HN 0.706 nan 8.370 nan 0.000 0.474 1844 G N 2.298 111.108 108.800 0.015 0.000 2.162 1844 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.260 1844 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.260 1844 G C 0.508 175.439 174.900 0.052 0.000 0.976 1844 G CA 0.470 45.587 45.100 0.028 0.000 0.655 1844 G HN 0.980 nan 8.290 nan 0.000 0.533 1845 A N 0.384 123.246 122.820 0.069 0.000 2.546 1845 A HA 0.515 4.835 4.320 -0.001 0.000 0.243 1845 A C 0.933 178.584 177.584 0.112 0.000 1.063 1845 A CA 1.407 53.531 52.037 0.145 0.000 0.757 1845 A CB 0.169 19.256 19.000 0.145 0.000 0.991 1845 A HN 0.876 nan 8.150 nan 0.000 0.503 1846 T N 2.621 117.248 114.554 0.123 0.000 2.814 1846 T HA 0.449 4.799 4.350 -0.001 0.000 0.297 1846 T C -0.124 174.639 174.700 0.105 0.000 0.956 1846 T CA 0.037 62.178 62.100 0.069 0.000 1.123 1846 T CB 0.209 69.086 68.868 0.014 0.000 0.902 1846 T HN 0.492 nan 8.240 nan 0.000 0.528 1847 V N 2.405 122.356 119.914 0.061 0.000 2.577 1847 V HA 0.767 4.887 4.120 -0.001 0.000 0.303 1847 V C -0.065 176.040 176.094 0.018 0.000 1.042 1847 V CA -1.156 61.179 62.300 0.058 0.000 0.872 1847 V CB 1.750 33.599 31.823 0.045 0.000 0.998 1847 V HN 1.034 nan 8.190 nan 0.000 0.423 1848 A N 5.011 127.835 122.820 0.007 0.000 2.340 1848 A HA 0.909 5.229 4.320 -0.001 0.000 0.331 1848 A C -0.794 176.801 177.584 0.018 0.000 1.140 1848 A CA -0.658 51.381 52.037 0.004 0.000 0.801 1848 A CB 1.047 20.041 19.000 -0.011 0.000 1.234 1848 A HN 0.826 nan 8.150 nan 0.000 0.469 1849 L N 2.445 123.686 121.223 0.029 0.000 2.265 1849 L HA 0.440 4.780 4.340 -0.001 0.000 0.288 1849 L C -0.834 176.062 176.870 0.043 0.000 1.058 1849 L CA -0.607 54.259 54.840 0.044 0.000 0.809 1849 L CB 1.221 43.324 42.059 0.073 0.000 1.179 1849 L HN 0.411 nan 8.230 nan 0.000 0.429 1850 V N 4.907 124.843 119.914 0.037 0.000 2.417 1850 V HA 0.336 4.455 4.120 -0.001 0.000 0.291 1850 V C -2.177 173.937 176.094 0.034 0.000 1.024 1850 V CA -2.064 60.257 62.300 0.034 0.000 0.861 1850 V CB 1.783 33.624 31.823 0.031 0.000 0.985 1850 V HN 0.583 nan 8.190 nan 0.000 0.436 1851 P HA 0.130 nan 4.420 nan 0.000 0.263 1851 P C -0.409 176.906 177.300 0.024 0.000 1.195 1851 P CA 0.292 63.410 63.100 0.030 0.000 0.762 1851 P CB 0.346 32.064 31.700 0.030 0.000 0.799 1852 C N 0.000 119.312 119.300 0.020 0.000 2.653 1852 C HA 0.000 4.460 4.460 -0.001 0.000 0.325 1852 C CA 0.000 59.029 59.018 0.019 0.000 1.963 1852 C CB 0.000 27.752 27.740 0.020 0.000 2.134 1852 C HN 0.000 nan 8.230 nan 0.000 0.568