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_C 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 -0.007 0.000 1.940 1746 Y CB 0.000 38.456 38.460 -0.007 0.000 1.050 1747 R N 2.432 122.954 120.500 0.036 0.000 2.634 1747 R HA 0.664 5.003 4.340 -0.002 0.000 0.263 1747 R C -3.633 172.673 176.300 0.009 0.000 1.060 1747 R CA -1.199 54.867 56.100 -0.057 0.000 0.898 1747 R CB 1.702 31.968 30.300 -0.056 0.000 1.253 1747 R HN 0.806 nan 8.270 nan 0.000 0.461 1748 P HA 0.434 nan 4.420 nan 0.000 0.275 1748 P C -0.636 176.662 177.300 -0.003 0.000 1.228 1748 P CA -0.249 62.854 63.100 0.005 0.000 0.786 1748 P CB 0.679 32.376 31.700 -0.004 0.000 0.927 1749 L N 0.977 122.199 121.223 -0.002 0.000 2.359 1749 L HA 0.585 4.923 4.340 -0.002 0.000 0.256 1749 L C -0.016 176.848 176.870 -0.010 0.000 1.026 1749 L CA -0.684 54.149 54.840 -0.012 0.000 0.828 1749 L CB 2.259 44.301 42.059 -0.028 0.000 1.406 1749 L HN 0.193 nan 8.230 nan 0.000 0.413 1750 T N 2.044 116.592 114.554 -0.011 0.000 2.792 1750 T HA 0.680 5.029 4.350 -0.002 0.000 0.280 1750 T C -0.374 174.319 174.700 -0.011 0.000 0.990 1750 T CA -0.475 61.621 62.100 -0.007 0.000 0.960 1750 T CB 1.405 70.272 68.868 -0.001 0.000 0.939 1750 T HN 0.249 nan 8.240 nan 0.000 0.439 1751 L N 2.643 123.859 121.223 -0.012 0.000 2.334 1751 L HA 0.572 4.911 4.340 -0.002 0.000 0.270 1751 L C 0.458 177.330 176.870 0.003 0.000 1.018 1751 L CA -1.186 53.647 54.840 -0.012 0.000 0.811 1751 L CB 0.963 43.007 42.059 -0.025 0.000 1.271 1751 L HN 0.504 nan 8.230 nan 0.000 0.443 1752 N N 1.547 120.255 118.700 0.014 0.000 2.521 1752 N HA 0.393 5.131 4.740 -0.002 0.000 0.236 1752 N C -0.713 174.809 175.510 0.019 0.000 1.067 1752 N CA -0.208 52.852 53.050 0.018 0.000 0.939 1752 N CB 0.912 39.415 38.487 0.026 0.000 1.201 1752 N HN 0.687 nan 8.380 nan 0.000 0.511 1753 A N 3.728 126.556 122.820 0.012 0.000 2.301 1753 A HA 0.628 4.947 4.320 -0.002 0.000 0.298 1753 A C -0.584 177.005 177.584 0.008 0.000 1.185 1753 A CA -0.451 51.595 52.037 0.015 0.000 0.830 1753 A CB 0.331 19.339 19.000 0.014 0.000 1.112 1753 A HN 0.692 nan 8.150 nan 0.000 0.508 1754 L N 2.267 123.498 121.223 0.015 0.000 2.388 1754 L HA 0.460 4.799 4.340 -0.002 0.000 0.264 1754 L C -0.691 176.187 176.870 0.012 0.000 0.998 1754 L CA -0.613 54.230 54.840 0.005 0.000 0.817 1754 L CB 2.047 44.113 42.059 0.012 0.000 1.338 1754 L HN 0.611 nan 8.230 nan 0.000 0.414 1755 L N 2.124 123.347 121.223 -0.001 0.000 2.350 1755 L HA 0.731 5.069 4.340 -0.002 0.000 0.275 1755 L C 0.057 176.933 176.870 0.010 0.000 1.099 1755 L CA -0.242 54.607 54.840 0.015 0.000 0.808 1755 L CB 1.456 43.520 42.059 0.008 0.000 1.149 1755 L HN 0.698 nan 8.230 nan 0.000 0.442 1756 A N 2.261 125.091 122.820 0.017 0.000 2.475 1756 A HA 0.529 4.848 4.320 -0.002 0.000 0.301 1756 A C 0.469 178.058 177.584 0.007 0.000 1.059 1756 A CA -0.553 51.488 52.037 0.006 0.000 0.710 1756 A CB 1.640 20.641 19.000 0.001 0.000 1.288 1756 A HN 0.442 nan 8.150 nan 0.000 0.408 1757 V N 0.961 120.875 119.914 -0.001 0.000 2.490 1757 V HA 0.203 4.322 4.120 -0.002 0.000 0.250 1757 V C 1.385 177.478 176.094 -0.003 0.000 1.061 1757 V CA 2.136 64.436 62.300 -0.000 0.000 1.064 1757 V CB -0.927 30.892 31.823 -0.006 0.000 0.670 1757 V HN 1.324 nan 8.190 nan 0.000 0.461 1758 G N -1.390 107.402 108.800 -0.013 0.000 2.550 1758 G HA2 0.516 4.475 3.960 -0.002 0.000 0.293 1758 G HA3 0.516 4.475 3.960 -0.002 0.000 0.293 1758 G C -3.362 171.518 174.900 -0.033 0.000 1.402 1758 G CA -0.900 44.191 45.100 -0.015 0.000 0.784 1758 G HN -0.014 nan 8.290 nan 0.000 0.482 1759 P HA 0.496 nan 4.420 nan 0.000 0.267 1759 P C 0.366 177.545 177.300 -0.202 0.000 1.205 1759 P CA 0.577 63.645 63.100 -0.053 0.000 0.765 1759 P CB 1.272 32.980 31.700 0.015 0.000 0.828 1760 G N 0.922 109.490 108.800 -0.387 0.000 2.430 1760 G HA2 0.540 4.499 3.960 -0.002 0.000 0.300 1760 G HA3 0.540 4.499 3.960 -0.002 0.000 0.300 1760 G C -1.771 172.751 174.900 -0.631 0.000 1.330 1760 G CA -0.333 44.387 45.100 -0.633 0.000 0.813 1760 G HN 0.476 nan 8.290 nan 0.000 0.487 1761 A N -0.831 121.742 122.820 -0.411 0.000 2.363 1761 A HA 0.952 5.271 4.320 -0.002 0.000 0.270 1761 A C 0.968 178.518 177.584 -0.057 0.000 1.121 1761 A CA 1.207 53.177 52.037 -0.111 0.000 0.800 1761 A CB 0.290 19.283 19.000 -0.012 0.000 1.052 1761 A HN 2.759 nan 8.150 nan 0.000 0.493 1762 G N 1.268 110.064 108.800 -0.006 0.000 2.384 1762 G HA2 0.386 4.345 3.960 -0.002 0.000 0.668 1762 G HA3 0.386 4.345 3.960 -0.002 0.000 0.668 1762 G C -0.849 174.058 174.900 0.012 0.000 1.280 1762 G CA -0.135 44.966 45.100 0.002 0.000 0.992 1762 G HN 1.637 nan 8.290 nan 0.000 0.512 1763 E N -1.315 118.893 120.200 0.014 0.000 2.445 1763 E HA 0.833 5.182 4.350 -0.002 0.000 0.279 1763 E C -0.358 176.250 176.600 0.013 0.000 1.018 1763 E CA -0.691 55.721 56.400 0.021 0.000 0.816 1763 E CB 1.721 31.444 29.700 0.037 0.000 1.356 1763 E HN 2.306 nan 8.360 nan 0.000 0.462 1764 A N 0.616 123.444 122.820 0.014 0.000 2.564 1764 A HA 0.449 4.768 4.320 -0.002 0.000 0.291 1764 A C -1.529 176.059 177.584 0.007 0.000 1.102 1764 A CA -0.801 51.240 52.037 0.007 0.000 0.660 1764 A CB 1.604 20.605 19.000 0.001 0.000 1.283 1764 A HN 0.467 nan 8.150 nan 0.000 0.430 1765 Q N 0.510 120.311 119.800 0.002 0.000 2.263 1765 Q HA 0.462 4.801 4.340 -0.002 0.000 0.270 1765 Q C 0.420 176.417 176.000 -0.004 0.000 1.104 1765 Q CA 1.384 57.187 55.803 0.000 0.000 0.909 1765 Q CB 0.277 29.014 28.738 -0.003 0.000 1.214 1765 Q HN 1.073 nan 8.270 nan 0.000 0.400 1766 G N 1.860 110.659 108.800 -0.001 0.000 2.990 1766 G HA2 0.603 4.562 3.960 -0.002 0.000 0.208 1766 G HA3 0.603 4.562 3.960 -0.002 0.000 0.208 1766 G C -1.127 173.766 174.900 -0.011 0.000 1.334 1766 G CA -0.543 44.552 45.100 -0.007 0.000 1.024 1766 G HN 0.488 nan 8.290 nan 0.000 0.574 1767 V N 2.196 122.102 119.914 -0.013 0.000 2.483 1767 V HA 0.396 4.515 4.120 -0.002 0.000 0.295 1767 V C -2.018 174.074 176.094 -0.003 0.000 1.035 1767 V CA -1.476 60.816 62.300 -0.012 0.000 0.896 1767 V CB 1.803 33.613 31.823 -0.022 0.000 0.986 1767 V HN 0.570 nan 8.190 nan 0.000 0.447 1768 P HA 0.177 nan 4.420 nan 0.000 0.271 1768 P C -0.865 176.437 177.300 0.003 0.000 1.233 1768 P CA 0.106 63.207 63.100 0.002 0.000 0.764 1768 P CB 1.029 32.730 31.700 0.002 0.000 0.825 1769 V N 5.343 125.260 119.914 0.004 0.000 2.407 1769 V HA 0.252 4.370 4.120 -0.002 0.000 0.291 1769 V C 0.515 176.611 176.094 0.004 0.000 1.018 1769 V CA -0.685 61.619 62.300 0.006 0.000 0.842 1769 V CB 1.692 33.521 31.823 0.009 0.000 0.996 1769 V HN 0.394 nan 8.190 nan 0.000 0.426 1770 K N 3.909 124.314 120.400 0.007 0.000 2.312 1770 K HA 0.616 4.935 4.320 -0.002 0.000 0.287 1770 K C -0.323 176.284 176.600 0.011 0.000 1.062 1770 K CA -0.165 56.127 56.287 0.008 0.000 0.934 1770 K CB 1.479 33.984 32.500 0.009 0.000 1.027 1770 K HN 0.647 nan 8.250 nan 0.000 0.478 1771 V N 0.771 120.691 119.914 0.010 0.000 3.167 1771 V HA 0.599 4.718 4.120 -0.002 0.000 0.310 1771 V C -0.891 175.218 176.094 0.025 0.000 1.207 1771 V CA -1.242 61.066 62.300 0.014 0.000 1.059 1771 V CB 1.493 33.318 31.823 0.003 0.000 1.079 1771 V HN 0.558 nan 8.190 nan 0.000 0.446 1772 L N 0.956 122.202 121.223 0.039 0.000 2.322 1772 L HA 0.560 4.899 4.340 -0.002 0.000 0.269 1772 L C 0.712 177.616 176.870 0.057 0.000 1.012 1772 L CA -0.570 54.314 54.840 0.073 0.000 0.815 1772 L CB 1.937 44.074 42.059 0.131 0.000 1.295 1772 L HN 0.980 nan 8.230 nan 0.000 0.438 1773 D N -0.718 119.728 120.400 0.076 0.000 2.355 1773 D HA -0.097 4.542 4.640 -0.002 0.000 0.218 1773 D C 1.375 177.706 176.300 0.052 0.000 1.004 1773 D CA 0.305 54.333 54.000 0.046 0.000 0.880 1773 D CB -0.203 40.618 40.800 0.035 0.000 0.911 1773 D HN 0.582 nan 8.370 nan 0.000 0.528 1774 C N -0.825 118.514 119.300 0.065 0.000 2.697 1774 C HA 0.262 4.721 4.460 -0.002 0.000 0.267 1774 C C 0.292 175.269 174.990 -0.022 0.000 1.278 1774 C CA -1.171 57.849 59.018 0.004 0.000 1.708 1774 C CB -1.023 26.674 27.740 -0.072 0.000 1.860 1774 C HN -0.113 nan 8.230 nan 0.000 0.589 1775 D N 3.573 123.974 120.400 0.001 0.000 2.424 1775 D HA 0.236 4.875 4.640 -0.002 0.000 0.244 1775 D C 0.939 177.242 176.300 0.005 0.000 1.134 1775 D CA 0.837 54.835 54.000 -0.002 0.000 0.881 1775 D CB 1.400 42.205 40.800 0.009 0.000 1.191 1775 D HN 0.600 nan 8.370 nan 0.000 0.445 1776 T N -0.528 114.025 114.554 -0.001 0.000 2.813 1776 T HA 0.100 4.449 4.350 -0.002 0.000 0.297 1776 T C 1.842 176.561 174.700 0.031 0.000 1.036 1776 T CA -0.843 61.262 62.100 0.008 0.000 1.044 1776 T CB 0.711 69.577 68.868 -0.002 0.000 0.993 1776 T HN 0.125 nan 8.240 nan 0.000 0.535 1777 I N 0.933 121.537 120.570 0.058 0.000 2.226 1777 I HA -0.145 4.024 4.170 -0.002 0.000 0.245 1777 I C 2.800 178.941 176.117 0.042 0.000 1.100 1777 I CA 1.226 62.567 61.300 0.070 0.000 1.374 1777 I CB -2.028 36.039 38.000 0.112 0.000 1.057 1777 I HN 0.717 nan 8.210 nan 0.000 0.413 1778 S N 0.534 116.253 115.700 0.032 0.000 2.359 1778 S HA -0.246 4.223 4.470 -0.002 0.000 0.224 1778 S C 1.924 176.534 174.600 0.016 0.000 1.035 1778 S CA 1.344 59.557 58.200 0.021 0.000 1.018 1778 S CB -0.334 62.875 63.200 0.014 0.000 0.876 1778 S HN 0.529 nan 8.310 nan 0.000 0.448 1779 Q N 0.723 120.531 119.800 0.013 0.000 2.084 1779 Q HA -0.048 4.291 4.340 -0.002 0.000 0.202 1779 Q C 2.569 178.577 176.000 0.013 0.000 0.978 1779 Q CA 1.384 57.192 55.803 0.009 0.000 0.844 1779 Q CB -0.401 28.338 28.738 0.002 0.000 0.898 1779 Q HN 0.604 nan 8.270 nan 0.000 0.426 1780 A N 1.614 124.444 122.820 0.016 0.000 1.877 1780 A HA -0.238 4.081 4.320 -0.002 0.000 0.216 1780 A C 2.036 179.632 177.584 0.019 0.000 1.186 1780 A CA 1.620 53.666 52.037 0.014 0.000 0.620 1780 A CB -0.510 18.496 19.000 0.010 0.000 0.822 1780 A HN 0.206 nan 8.150 nan 0.000 0.443 1781 K N -0.191 120.223 120.400 0.024 0.000 2.074 1781 K HA -0.224 4.095 4.320 -0.002 0.000 0.209 1781 K C 1.900 178.520 176.600 0.034 0.000 1.048 1781 K CA 1.928 58.234 56.287 0.031 0.000 0.926 1781 K CB -0.202 32.316 32.500 0.030 0.000 0.713 1781 K HN 0.665 nan 8.250 nan 0.000 0.444 1782 E N 0.187 120.402 120.200 0.025 0.000 2.107 1782 E HA -0.141 4.208 4.350 -0.002 0.000 0.191 1782 E C 1.993 178.611 176.600 0.031 0.000 0.982 1782 E CA 1.020 57.434 56.400 0.023 0.000 0.809 1782 E CB 0.112 29.820 29.700 0.013 0.000 0.756 1782 E HN 0.281 nan 8.360 nan 0.000 0.459 1783 K N 0.271 120.687 120.400 0.027 0.000 2.147 1783 K HA -0.121 4.197 4.320 -0.002 0.000 0.205 1783 K C 2.095 178.718 176.600 0.037 0.000 1.049 1783 K CA 1.228 57.532 56.287 0.028 0.000 0.936 1783 K CB -0.062 32.451 32.500 0.021 0.000 0.722 1783 K HN 0.135 nan 8.250 nan 0.000 0.446 1784 M N 0.501 120.125 119.600 0.041 0.000 2.077 1784 M HA -0.141 4.338 4.480 -0.002 0.000 0.261 1784 M C 2.140 178.490 176.300 0.082 0.000 1.070 1784 M CA 1.528 56.857 55.300 0.049 0.000 1.125 1784 M CB -0.319 32.308 32.600 0.045 0.000 1.339 1784 M HN 0.078 nan 8.290 nan 0.000 0.409 1785 L N 0.070 121.360 121.223 0.112 0.000 2.079 1785 L HA -0.276 4.063 4.340 -0.002 0.000 0.210 1785 L C 2.004 178.999 176.870 0.207 0.000 1.081 1785 L CA 1.022 55.986 54.840 0.206 0.000 0.752 1785 L CB -0.864 41.269 42.059 0.125 0.000 0.896 1785 L HN 0.329 nan 8.230 nan 0.000 0.433 1786 D N -0.648 119.818 120.400 0.110 0.000 2.144 1786 D HA -0.171 4.468 4.640 -0.002 0.000 0.199 1786 D C 2.364 178.714 176.300 0.085 0.000 0.984 1786 D CA 1.009 55.062 54.000 0.089 0.000 0.834 1786 D CB -0.005 40.825 40.800 0.051 0.000 0.955 1786 D HN 0.357 nan 8.370 nan 0.000 0.465 1787 Q N 0.103 119.942 119.800 0.065 0.000 2.062 1787 Q HA 0.050 4.389 4.340 -0.002 0.000 0.196 1787 Q C 2.703 178.711 176.000 0.013 0.000 0.967 1787 Q CA 0.264 56.088 55.803 0.035 0.000 0.832 1787 Q CB -0.445 28.305 28.738 0.020 0.000 0.899 1787 Q HN 0.345 nan 8.270 nan 0.000 0.442 1788 L N -0.596 120.633 121.223 0.009 0.000 2.127 1788 L HA -0.178 4.161 4.340 -0.002 0.000 0.211 1788 L C 1.085 177.781 176.870 -0.290 0.000 1.089 1788 L CA 1.241 56.004 54.840 -0.129 0.000 0.757 1788 L CB -0.183 41.805 42.059 -0.118 0.000 0.899 1788 L HN 0.209 nan 8.230 nan 0.000 0.434 1789 Y N -0.483 119.820 120.300 0.004 0.000 2.681 1789 Y HA 0.138 4.687 4.550 -0.002 0.000 0.267 1789 Y C 0.748 176.650 175.900 0.003 0.000 1.166 1789 Y CA -0.969 57.133 58.100 0.004 0.000 1.209 1789 Y CB -0.006 38.456 38.460 0.004 0.000 1.161 1789 Y HN 0.060 nan 8.280 nan 0.000 0.534 1790 K N -0.463 119.992 120.400 0.090 0.000 2.401 1790 K HA 0.438 4.757 4.320 -0.002 0.000 0.278 1790 K C 1.194 177.824 176.600 0.050 0.000 1.018 1790 K CA 0.771 57.096 56.287 0.064 0.000 0.981 1790 K CB 0.730 33.252 32.500 0.036 0.000 0.933 1790 K HN 0.331 nan 8.250 nan 0.000 0.477 1791 G N 1.460 110.289 108.800 0.049 0.000 2.336 1791 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.233 1791 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.233 1791 G C 0.055 174.986 174.900 0.052 0.000 1.053 1791 G CA -0.006 45.118 45.100 0.039 0.000 0.625 1791 G HN 0.561 nan 8.290 nan 0.000 0.511 1792 V N 4.062 124.027 119.914 0.085 0.000 2.529 1792 V HA 0.369 4.488 4.120 -0.002 0.000 0.292 1792 V C -1.175 174.962 176.094 0.073 0.000 1.028 1792 V CA -0.654 61.709 62.300 0.105 0.000 1.074 1792 V CB 1.016 32.972 31.823 0.222 0.000 0.958 1792 V HN 0.264 nan 8.190 nan 0.000 0.481 1793 P HA 0.108 nan 4.420 nan 0.000 0.268 1793 P C 0.768 178.072 177.300 0.007 0.000 1.208 1793 P CA -0.100 63.015 63.100 0.024 0.000 0.777 1793 P CB 0.545 32.256 31.700 0.018 0.000 0.875 1794 L N 1.170 122.389 121.223 -0.007 0.000 2.291 1794 L HA -0.114 4.225 4.340 -0.002 0.000 0.214 1794 L C 2.129 178.973 176.870 -0.043 0.000 1.120 1794 L CA 1.628 56.449 54.840 -0.032 0.000 0.799 1794 L CB -1.021 41.022 42.059 -0.026 0.000 0.925 1794 L HN 0.492 nan 8.230 nan 0.000 0.446 1795 T N -4.273 110.266 114.554 -0.026 0.000 3.055 1795 T HA -0.130 4.219 4.350 -0.002 0.000 0.265 1795 T C 1.604 176.287 174.700 -0.029 0.000 1.111 1795 T CA 0.664 62.748 62.100 -0.026 0.000 1.118 1795 T CB -0.066 68.795 68.868 -0.013 0.000 0.909 1795 T HN 0.387 nan 8.240 nan 0.000 0.501 1796 Q N 0.041 119.827 119.800 -0.024 0.000 2.356 1796 Q HA 0.238 4.577 4.340 -0.002 0.000 0.205 1796 Q C 0.594 176.558 176.000 -0.061 0.000 0.901 1796 Q CA -0.107 55.689 55.803 -0.011 0.000 0.938 1796 Q CB 0.482 29.238 28.738 0.031 0.000 1.081 1796 Q HN 0.476 nan 8.270 nan 0.000 0.517 1797 R N 1.990 122.397 120.500 -0.155 0.000 2.531 1797 R HA 0.272 4.611 4.340 -0.002 0.000 0.273 1797 R C -2.242 173.870 176.300 -0.312 0.000 1.070 1797 R CA -1.575 54.278 56.100 -0.410 0.000 1.112 1797 R CB 0.059 30.098 30.300 -0.435 0.000 1.049 1797 R HN -0.018 nan 8.270 nan 0.000 0.508 1798 P HA 0.026 nan 4.420 nan 0.000 0.281 1798 P C -0.967 176.240 177.300 -0.156 0.000 1.249 1798 P CA -0.483 62.500 63.100 -0.195 0.000 0.810 1798 P CB 0.633 32.249 31.700 -0.140 0.000 1.008 1799 D N 3.156 123.502 120.400 -0.090 0.000 2.451 1799 D HA -0.017 4.622 4.640 -0.002 0.000 0.254 1799 D C -1.161 175.109 176.300 -0.050 0.000 1.204 1799 D CA -1.565 52.397 54.000 -0.063 0.000 0.896 1799 D CB 0.561 41.337 40.800 -0.040 0.000 1.136 1799 D HN 0.161 nan 8.370 nan 0.000 0.499 1800 P HA -0.132 nan 4.420 nan 0.000 0.221 1800 P C 0.906 178.201 177.300 -0.008 0.000 1.145 1800 P CA 0.900 63.986 63.100 -0.024 0.000 0.795 1800 P CB 0.228 31.917 31.700 -0.018 0.000 0.775 1801 R N -0.215 120.279 120.500 -0.010 0.000 2.280 1801 R HA -0.005 4.334 4.340 -0.002 0.000 0.207 1801 R C 1.780 178.080 176.300 -0.000 0.000 1.043 1801 R CA 1.499 57.597 56.100 -0.003 0.000 1.006 1801 R CB -0.928 29.368 30.300 -0.006 0.000 0.885 1801 R HN 0.310 nan 8.270 nan 0.000 0.467 1802 T N -2.168 112.384 114.554 -0.004 0.000 3.235 1802 T HA 0.317 4.666 4.350 -0.002 0.000 0.251 1802 T C 0.266 174.971 174.700 0.009 0.000 1.060 1802 T CA -0.107 61.993 62.100 0.001 0.000 0.949 1802 T CB -0.044 68.821 68.868 -0.005 0.000 1.020 1802 T HN -0.056 nan 8.240 nan 0.000 0.564 1803 L N 0.568 121.799 121.223 0.013 0.000 2.422 1803 L HA 0.618 4.957 4.340 -0.002 0.000 0.264 1803 L C -1.073 175.813 176.870 0.027 0.000 0.984 1803 L CA -1.129 53.725 54.840 0.024 0.000 0.819 1803 L CB 2.299 44.377 42.059 0.031 0.000 1.330 1803 L HN 0.018 nan 8.230 nan 0.000 0.410 1804 D N 0.850 121.269 120.400 0.032 0.000 2.272 1804 D HA 0.496 5.135 4.640 -0.002 0.000 0.247 1804 D C -0.803 175.522 176.300 0.041 0.000 0.990 1804 D CA -0.244 53.777 54.000 0.035 0.000 0.931 1804 D CB 2.906 43.727 40.800 0.036 0.000 1.195 1804 D HN -0.000 nan 8.370 nan 0.000 0.477 1805 V N 1.509 121.448 119.914 0.041 0.000 2.370 1805 V HA 0.261 4.379 4.120 -0.002 0.000 0.279 1805 V C 0.098 176.224 176.094 0.053 0.000 1.029 1805 V CA -0.477 61.849 62.300 0.044 0.000 0.870 1805 V CB 1.398 33.242 31.823 0.036 0.000 0.984 1805 V HN 0.416 nan 8.190 nan 0.000 0.451 1806 E N 4.221 124.466 120.200 0.074 0.000 2.185 1806 E HA 0.200 4.549 4.350 -0.002 0.000 0.261 1806 E C -1.269 175.437 176.600 0.177 0.000 0.879 1806 E CA -0.766 55.698 56.400 0.107 0.000 0.756 1806 E CB 0.983 30.741 29.700 0.097 0.000 1.152 1806 E HN 0.685 nan 8.360 nan 0.000 0.416 1807 W N 6.726 128.004 121.300 -0.037 0.000 2.529 1807 W HA 0.126 4.786 4.660 0.001 0.000 0.319 1807 W C -0.746 175.776 176.519 0.004 0.000 1.362 1807 W CA -0.855 56.471 57.345 -0.031 0.000 1.348 1807 W CB 0.367 29.780 29.460 -0.078 0.000 1.403 1807 W HN 0.424 nan 8.180 nan 0.000 0.519 1808 R N 4.975 125.661 120.500 0.311 0.000 2.207 1808 R HA 0.334 4.673 4.340 -0.002 0.000 0.334 1808 R C -0.452 175.893 176.300 0.075 0.000 1.013 1808 R CA -0.434 55.740 56.100 0.123 0.000 0.858 1808 R CB 1.361 31.730 30.300 0.114 0.000 1.094 1808 R HN 0.404 nan 8.270 nan 0.000 0.457 1809 S N 0.812 116.425 115.700 -0.146 0.000 2.542 1809 S HA 0.716 5.185 4.470 -0.002 0.000 0.293 1809 S C 0.266 174.808 174.600 -0.097 0.000 1.089 1809 S CA 0.476 58.586 58.200 -0.150 0.000 0.961 1809 S CB 1.434 64.356 63.200 -0.463 0.000 1.062 1809 S HN 0.909 nan 8.310 nan 0.000 0.483 1810 G N 2.371 111.149 108.800 -0.036 0.000 2.528 1810 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.262 1810 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.262 1810 G C 0.704 175.599 174.900 -0.008 0.000 1.200 1810 G CA 0.135 45.220 45.100 -0.026 0.000 0.951 1810 G HN 1.139 nan 8.290 nan 0.000 0.566 1811 V N 0.244 120.152 119.914 -0.010 0.000 2.599 1811 V HA 0.439 4.558 4.120 -0.002 0.000 0.245 1811 V C 2.427 178.525 176.094 0.007 0.000 1.046 1811 V CA 2.935 65.235 62.300 0.001 0.000 1.065 1811 V CB 0.288 32.110 31.823 -0.001 0.000 0.703 1811 V HN 1.998 nan 8.190 nan 0.000 0.464 1812 A N -0.521 122.303 122.820 0.008 0.000 2.665 1812 A HA 0.563 4.882 4.320 -0.002 0.000 0.268 1812 A C 0.922 178.557 177.584 0.084 0.000 1.044 1812 A CA 0.420 52.485 52.037 0.046 0.000 0.993 1812 A CB -0.071 18.954 19.000 0.040 0.000 1.229 1812 A HN 0.436 nan 8.150 nan 0.000 0.576 1813 G N 1.227 110.022 108.800 -0.008 0.000 2.390 1813 G HA2 0.511 4.470 3.960 -0.002 0.000 0.270 1813 G HA3 0.511 4.470 3.960 -0.002 0.000 0.270 1813 G C -0.284 174.584 174.900 -0.054 0.000 1.211 1813 G CA 0.059 45.096 45.100 -0.106 0.000 0.842 1813 G HN 0.729 nan 8.290 nan 0.000 0.519 1814 H N 0.711 119.697 119.070 -0.140 0.000 3.128 1814 H HA 0.467 5.021 4.556 -0.004 0.000 0.336 1814 H C -1.977 173.296 175.328 -0.092 0.000 1.026 1814 H CA -0.895 55.094 56.048 -0.099 0.000 1.376 1814 H CB 0.683 30.416 29.762 -0.048 0.000 1.882 1814 H HN 0.354 nan 8.280 nan 0.000 0.479 1815 L N 3.962 125.152 121.223 -0.055 0.000 2.431 1815 L HA 0.363 4.702 4.340 -0.002 0.000 0.266 1815 L C -0.279 176.599 176.870 0.014 0.000 0.978 1815 L CA -1.159 53.642 54.840 -0.066 0.000 0.822 1815 L CB 2.654 44.634 42.059 -0.133 0.000 1.310 1815 L HN 0.521 nan 8.230 nan 0.000 0.409 1816 I N 4.110 124.688 120.570 0.013 0.000 2.396 1816 I HA 0.233 4.402 4.170 -0.002 0.000 0.289 1816 I C 0.135 176.232 176.117 -0.034 0.000 1.056 1816 I CA 0.053 61.364 61.300 0.018 0.000 1.365 1816 I CB 0.671 38.693 38.000 0.036 0.000 1.407 1816 I HN 0.401 nan 8.210 nan 0.000 0.509 1817 L N 6.637 127.817 121.223 -0.072 0.000 2.343 1817 L HA 0.570 4.909 4.340 -0.002 0.000 0.275 1817 L C 0.362 177.260 176.870 0.047 0.000 1.056 1817 L CA -0.331 54.412 54.840 -0.160 0.000 0.804 1817 L CB 1.508 43.372 42.059 -0.325 0.000 1.203 1817 L HN 0.692 nan 8.230 nan 0.000 0.440 1818 S N -1.115 114.690 115.700 0.174 0.000 2.607 1818 S HA 0.332 4.800 4.470 -0.002 0.000 0.273 1818 S C -0.117 174.580 174.600 0.161 0.000 1.148 1818 S CA -0.879 57.406 58.200 0.141 0.000 0.833 1818 S CB 2.021 65.280 63.200 0.099 0.000 1.130 1818 S HN 0.537 nan 8.310 nan 0.000 0.470 1819 D N 0.980 121.430 120.400 0.083 0.000 2.149 1819 D HA 0.011 4.650 4.640 -0.002 0.000 0.198 1819 D C 0.028 176.324 176.300 -0.007 0.000 0.990 1819 D CA 1.506 55.525 54.000 0.031 0.000 0.839 1819 D CB 0.108 40.916 40.800 0.015 0.000 0.948 1819 D HN 0.689 nan 8.370 nan 0.000 0.460 1820 E N 0.215 120.426 120.200 0.018 0.000 2.260 1820 E HA 0.329 4.678 4.350 -0.002 0.000 0.266 1820 E C -1.057 175.567 176.600 0.041 0.000 0.887 1820 E CA -0.628 55.774 56.400 0.004 0.000 0.777 1820 E CB 2.038 31.736 29.700 -0.004 0.000 1.205 1820 E HN 0.065 nan 8.360 nan 0.000 0.414 1821 D N 0.348 120.780 120.400 0.053 0.000 2.921 1821 D HA 0.032 4.671 4.640 -0.002 0.000 0.329 1821 D C 0.428 176.774 176.300 0.077 0.000 1.293 1821 D CA -0.758 53.291 54.000 0.081 0.000 0.964 1821 D CB 0.281 41.162 40.800 0.135 0.000 1.435 1821 D HN 0.170 nan 8.370 nan 0.000 0.548 1822 V N -0.095 119.871 119.914 0.086 0.000 2.867 1822 V HA -0.099 4.020 4.120 -0.002 0.000 0.260 1822 V C 1.778 177.928 176.094 0.093 0.000 1.099 1822 V CA 2.970 65.315 62.300 0.075 0.000 1.122 1822 V CB -0.919 30.943 31.823 0.065 0.000 0.708 1822 V HN 0.843 nan 8.190 nan 0.000 0.490 1823 T N -3.201 111.437 114.554 0.140 0.000 3.086 1823 T HA 0.156 4.504 4.350 -0.002 0.000 0.250 1823 T C 0.856 175.678 174.700 0.204 0.000 1.074 1823 T CA 0.395 62.605 62.100 0.182 0.000 0.988 1823 T CB -0.172 68.863 68.868 0.277 0.000 0.988 1823 T HN 0.375 nan 8.240 nan 0.000 0.530 1824 S N 2.220 117.966 115.700 0.078 0.000 2.562 1824 S HA 0.486 4.954 4.470 -0.002 0.000 0.281 1824 S C 0.487 175.112 174.600 0.041 0.000 1.333 1824 S CA -0.174 58.004 58.200 -0.036 0.000 1.052 1824 S CB 0.494 63.644 63.200 -0.083 0.000 0.884 1824 S HN 0.819 nan 8.310 nan 0.000 0.506 1825 E N 1.523 121.747 120.200 0.039 0.000 2.344 1825 E HA 0.442 4.791 4.350 -0.002 0.000 0.270 1825 E C -0.506 176.121 176.600 0.045 0.000 1.021 1825 E CA -0.488 55.944 56.400 0.054 0.000 0.887 1825 E CB 0.365 30.098 29.700 0.054 0.000 0.997 1825 E HN 0.479 nan 8.360 nan 0.000 0.429 1826 V N 2.397 122.343 119.914 0.053 0.000 2.769 1826 V HA 0.681 4.800 4.120 -0.002 0.000 0.312 1826 V C -0.208 175.929 176.094 0.071 0.000 1.061 1826 V CA -0.608 61.730 62.300 0.064 0.000 0.931 1826 V CB 1.847 33.700 31.823 0.050 0.000 1.010 1826 V HN 0.919 nan 8.190 nan 0.000 0.433 1827 Q N 2.434 122.296 119.800 0.105 0.000 2.526 1827 Q HA 0.536 4.875 4.340 -0.002 0.000 0.238 1827 Q C 0.135 176.231 176.000 0.160 0.000 0.866 1827 Q CA 0.551 56.416 55.803 0.103 0.000 0.801 1827 Q CB 1.264 30.047 28.738 0.075 0.000 1.380 1827 Q HN 1.307 nan 8.270 nan 0.000 0.446 1828 G N 2.435 111.306 108.800 0.118 0.000 2.565 1828 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.295 1828 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.295 1828 G C 0.319 175.284 174.900 0.108 0.000 1.165 1828 G CA 0.272 45.449 45.100 0.129 0.000 0.977 1828 G HN 0.631 nan 8.290 nan 0.000 0.546 1829 L N -0.081 121.210 121.223 0.113 0.000 2.567 1829 L HA 0.314 4.653 4.340 -0.002 0.000 0.225 1829 L C 0.771 177.563 176.870 -0.130 0.000 1.119 1829 L CA -0.215 54.592 54.840 -0.056 0.000 0.871 1829 L CB -0.006 41.949 42.059 -0.174 0.000 1.036 1829 L HN 0.357 nan 8.230 nan 0.000 0.459 1830 W N 0.213 121.508 121.300 -0.009 0.000 2.381 1830 W HA 0.530 5.188 4.660 -0.002 0.000 0.329 1830 W C 0.447 176.957 176.519 -0.015 0.000 1.157 1830 W CA -0.365 56.973 57.345 -0.013 0.000 1.240 1830 W CB 0.765 30.217 29.460 -0.013 0.000 1.199 1830 W HN -0.206 nan 8.180 nan 0.000 0.579 1831 R N 2.226 122.849 120.500 0.205 0.000 2.574 1831 R HA 0.400 4.739 4.340 -0.002 0.000 0.288 1831 R C -0.629 175.723 176.300 0.087 0.000 1.004 1831 R CA -1.007 55.154 56.100 0.102 0.000 0.895 1831 R CB 1.380 31.703 30.300 0.037 0.000 1.191 1831 R HN 0.564 nan 8.270 nan 0.000 0.444 1832 R N 4.673 125.195 120.500 0.037 0.000 2.298 1832 R HA 0.241 4.580 4.340 -0.002 0.000 0.310 1832 R C -0.294 175.961 176.300 -0.075 0.000 1.068 1832 R CA -0.372 55.724 56.100 -0.007 0.000 0.957 1832 R CB 0.567 30.852 30.300 -0.024 0.000 1.003 1832 R HN 0.563 nan 8.270 nan 0.000 0.454 1833 L N 4.107 125.294 121.223 -0.060 0.000 2.490 1833 L HA -0.001 4.338 4.340 -0.002 0.000 0.274 1833 L C 0.240 177.002 176.870 -0.179 0.000 1.201 1833 L CA 0.022 54.809 54.840 -0.089 0.000 0.869 1833 L CB 0.182 42.216 42.059 -0.042 0.000 1.123 1833 L HN 0.590 nan 8.230 nan 0.000 0.484 1834 N N 1.518 120.069 118.700 -0.247 0.000 2.497 1834 N HA 0.216 4.955 4.740 -0.002 0.000 0.271 1834 N C 0.006 175.422 175.510 -0.156 0.000 1.142 1834 N CA -0.176 52.610 53.050 -0.439 0.000 0.965 1834 N CB 1.249 39.443 38.487 -0.490 0.000 1.077 1834 N HN 0.608 nan 8.380 nan 0.000 0.462 1835 T N -1.882 112.605 114.554 -0.113 0.000 2.949 1835 T HA 0.436 4.785 4.350 -0.002 0.000 0.287 1835 T C 1.644 176.405 174.700 0.102 0.000 1.034 1835 T CA -0.873 61.233 62.100 0.011 0.000 1.018 1835 T CB 0.787 69.657 68.868 0.002 0.000 1.135 1835 T HN 0.257 nan 8.240 nan 0.000 0.532 1836 L N 0.283 121.559 121.223 0.087 0.000 2.079 1836 L HA -0.136 4.203 4.340 -0.002 0.000 0.210 1836 L C 3.162 180.063 176.870 0.051 0.000 1.081 1836 L CA 1.313 56.192 54.840 0.065 0.000 0.752 1836 L CB -0.545 41.502 42.059 -0.020 0.000 0.896 1836 L HN 0.743 nan 8.230 nan 0.000 0.433 1837 Q N -0.045 119.782 119.800 0.044 0.000 2.084 1837 Q HA -0.275 4.064 4.340 -0.002 0.000 0.202 1837 Q C 2.119 178.145 176.000 0.043 0.000 0.978 1837 Q CA 2.034 57.859 55.803 0.037 0.000 0.844 1837 Q CB -0.222 28.540 28.738 0.040 0.000 0.898 1837 Q HN 0.590 nan 8.270 nan 0.000 0.426 1838 H N -0.674 118.344 119.070 -0.087 0.000 2.325 1838 H HA -0.218 4.337 4.556 -0.002 0.000 0.293 1838 H C 1.287 176.523 175.328 -0.153 0.000 1.106 1838 H CA 2.618 58.554 56.048 -0.187 0.000 1.247 1838 H CB -0.263 29.274 29.762 -0.373 0.000 1.359 1838 H HN 0.290 nan 8.280 nan 0.000 0.488 1839 Y N 0.014 120.364 120.300 0.084 0.000 2.490 1839 Y HA 0.125 4.674 4.550 -0.000 0.000 0.285 1839 Y C 0.762 176.711 175.900 0.081 0.000 1.117 1839 Y CA 0.665 58.815 58.100 0.084 0.000 1.262 1839 Y CB 0.534 39.093 38.460 0.165 0.000 1.043 1839 Y HN 0.084 nan 8.280 nan 0.000 0.553 1840 K N -0.858 119.614 120.400 0.120 0.000 3.263 1840 K HA -0.117 4.202 4.320 -0.002 0.000 0.277 1840 K C -0.735 175.804 176.600 -0.102 0.000 1.207 1840 K CA 0.337 56.661 56.287 0.062 0.000 0.818 1840 K CB -2.477 30.110 32.500 0.146 0.000 1.313 1840 K HN 0.049 nan 8.250 nan 0.000 0.512 1841 V N 3.048 122.704 119.914 -0.429 0.000 2.485 1841 V HA 0.112 4.230 4.120 -0.002 0.000 0.287 1841 V C -0.892 174.983 176.094 -0.365 0.000 1.022 1841 V CA -0.549 61.218 62.300 -0.888 0.000 1.067 1841 V CB 0.495 31.754 31.823 -0.940 0.000 0.967 1841 V HN 0.173 nan 8.190 nan 0.000 0.479 1842 P HA 0.264 nan 4.420 nan 0.000 0.283 1842 P C -0.679 176.589 177.300 -0.052 0.000 1.271 1842 P CA -0.709 62.359 63.100 -0.053 0.000 0.841 1842 P CB 0.842 32.575 31.700 0.055 0.000 1.122 1843 D N -0.077 120.310 120.400 -0.022 0.000 2.571 1843 D HA 0.162 4.801 4.640 -0.002 0.000 0.231 1843 D C 1.540 177.844 176.300 0.006 0.000 1.133 1843 D CA 2.259 56.252 54.000 -0.012 0.000 0.862 1843 D CB -0.326 40.472 40.800 -0.003 0.000 1.179 1843 D HN 0.711 nan 8.370 nan 0.000 0.474 1844 G N 2.133 110.936 108.800 0.005 0.000 2.184 1844 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.264 1844 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.264 1844 G C 0.494 175.419 174.900 0.042 0.000 0.975 1844 G CA 0.502 45.615 45.100 0.022 0.000 0.642 1844 G HN 0.944 nan 8.290 nan 0.000 0.536 1845 A N 0.179 123.021 122.820 0.036 0.000 2.462 1845 A HA 0.601 4.920 4.320 -0.002 0.000 0.243 1845 A C 0.813 178.444 177.584 0.080 0.000 1.076 1845 A CA 1.186 53.279 52.037 0.093 0.000 0.773 1845 A CB 0.304 19.316 19.000 0.019 0.000 1.010 1845 A HN 0.758 nan 8.150 nan 0.000 0.493 1846 T N 2.175 116.813 114.554 0.141 0.000 2.794 1846 T HA 0.436 4.785 4.350 -0.002 0.000 0.296 1846 T C -0.206 174.584 174.700 0.149 0.000 0.949 1846 T CA 0.018 62.187 62.100 0.115 0.000 1.101 1846 T CB 0.362 69.293 68.868 0.104 0.000 0.905 1846 T HN 0.415 nan 8.240 nan 0.000 0.516 1847 V N 3.123 123.088 119.914 0.084 0.000 2.444 1847 V HA 0.694 4.813 4.120 -0.002 0.000 0.294 1847 V C 0.210 176.343 176.094 0.066 0.000 1.022 1847 V CA -1.079 61.271 62.300 0.082 0.000 0.850 1847 V CB 1.445 33.281 31.823 0.022 0.000 0.992 1847 V HN 1.043 nan 8.190 nan 0.000 0.426 1848 A N 5.865 128.729 122.820 0.075 0.000 2.306 1848 A HA 0.859 5.178 4.320 -0.002 0.000 0.314 1848 A C -0.619 176.996 177.584 0.052 0.000 1.164 1848 A CA -0.543 51.526 52.037 0.053 0.000 0.822 1848 A CB 0.654 19.682 19.000 0.046 0.000 1.130 1848 A HN 0.817 nan 8.150 nan 0.000 0.496 1849 L N 2.997 124.249 121.223 0.048 0.000 2.272 1849 L HA 0.547 4.886 4.340 -0.002 0.000 0.289 1849 L C -0.249 176.649 176.870 0.047 0.000 1.032 1849 L CA -0.754 54.117 54.840 0.053 0.000 0.810 1849 L CB 1.237 43.338 42.059 0.069 0.000 1.205 1849 L HN 0.618 nan 8.230 nan 0.000 0.422 1850 V N 1.612 121.550 119.914 0.041 0.000 2.769 1850 V HA 0.623 4.742 4.120 -0.002 0.000 0.312 1850 V C -2.608 173.505 176.094 0.031 0.000 1.061 1850 V CA -2.954 59.366 62.300 0.032 0.000 0.931 1850 V CB 1.586 33.425 31.823 0.025 0.000 1.010 1850 V HN 0.464 nan 8.190 nan 0.000 0.433 1851 P HA 0.100 nan 4.420 nan 0.000 0.258 1851 P C 0.547 177.859 177.300 0.020 0.000 1.187 1851 P CA 0.099 63.212 63.100 0.022 0.000 0.767 1851 P CB -0.136 31.575 31.700 0.018 0.000 0.770 1852 C N 0.000 119.311 119.300 0.019 0.000 2.653 1852 C HA 0.000 4.459 4.460 -0.002 0.000 0.325 1852 C CA 0.000 59.029 59.018 0.018 0.000 1.963 1852 C CB 0.000 27.749 27.740 0.014 0.000 2.134 1852 C HN 0.000 nan 8.230 nan 0.000 0.568