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_A DATA FIRST_RESID 1746 DATA SEQUENCE YRPLTLNALL AXXXXXXXAQ 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 0.000 175.895 175.900 -0.009 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 -0.006 0.000 1.050 1747 R N 3.690 124.184 120.500 -0.010 0.000 2.458 1747 R HA 0.415 4.754 4.340 -0.002 0.000 0.303 1747 R C -2.707 173.583 176.300 -0.016 0.000 1.013 1747 R CA -0.760 55.332 56.100 -0.012 0.000 1.026 1747 R CB 0.428 30.720 30.300 -0.013 0.000 0.948 1747 R HN 0.739 nan 8.270 nan 0.000 0.417 1748 P HA 0.262 nan 4.420 nan 0.000 0.275 1748 P C -0.655 176.630 177.300 -0.025 0.000 1.228 1748 P CA -0.073 63.016 63.100 -0.019 0.000 0.786 1748 P CB 0.630 32.321 31.700 -0.015 0.000 0.927 1749 L N 0.977 122.181 121.223 -0.032 0.000 2.376 1749 L HA 0.552 4.891 4.340 -0.002 0.000 0.258 1749 L C 0.056 176.902 176.870 -0.039 0.000 1.013 1749 L CA -0.619 54.197 54.840 -0.041 0.000 0.822 1749 L CB 2.335 44.356 42.059 -0.063 0.000 1.388 1749 L HN 0.199 nan 8.230 nan 0.000 0.413 1750 T N 2.330 116.861 114.554 -0.039 0.000 2.792 1750 T HA 0.587 4.935 4.350 -0.002 0.000 0.280 1750 T C -0.294 174.379 174.700 -0.046 0.000 0.990 1750 T CA -0.486 61.593 62.100 -0.036 0.000 0.960 1750 T CB 1.071 69.925 68.868 -0.024 0.000 0.939 1750 T HN 0.237 nan 8.240 nan 0.000 0.439 1751 L N 3.076 124.269 121.223 -0.050 0.000 2.357 1751 L HA 0.482 4.820 4.340 -0.002 0.000 0.273 1751 L C 0.641 177.489 176.870 -0.036 0.000 1.080 1751 L CA -1.015 53.790 54.840 -0.057 0.000 0.803 1751 L CB 0.659 42.676 42.059 -0.071 0.000 1.174 1751 L HN 0.539 nan 8.230 nan 0.000 0.443 1752 N N 2.214 120.897 118.700 -0.027 0.000 2.602 1752 N HA 0.333 5.071 4.740 -0.002 0.000 0.238 1752 N C -0.565 174.932 175.510 -0.020 0.000 1.084 1752 N CA -0.213 52.827 53.050 -0.017 0.000 0.952 1752 N CB 0.791 39.276 38.487 -0.003 0.000 1.244 1752 N HN 0.681 nan 8.380 nan 0.000 0.512 1753 A N 3.532 126.335 122.820 -0.028 0.000 2.331 1753 A HA 0.610 4.929 4.320 -0.002 0.000 0.283 1753 A C -0.485 177.076 177.584 -0.038 0.000 1.142 1753 A CA -0.464 51.554 52.037 -0.032 0.000 0.812 1753 A CB 0.367 19.347 19.000 -0.034 0.000 1.074 1753 A HN 0.671 nan 8.150 nan 0.000 0.497 1754 L N 1.828 123.028 121.223 -0.037 0.000 2.370 1754 L HA 0.496 4.834 4.340 -0.002 0.000 0.266 1754 L C -0.999 175.841 176.870 -0.050 0.000 1.002 1754 L CA -0.912 53.901 54.840 -0.044 0.000 0.818 1754 L CB 2.025 44.063 42.059 -0.034 0.000 1.325 1754 L HN 0.638 nan 8.230 nan 0.000 0.418 1755 L N 2.568 123.750 121.223 -0.069 0.000 2.276 1755 L HA 0.738 5.076 4.340 -0.002 0.000 0.286 1755 L C 0.019 176.868 176.870 -0.036 0.000 1.024 1755 L CA 0.132 54.932 54.840 -0.066 0.000 0.826 1755 L CB 0.985 42.956 42.059 -0.147 0.000 1.211 1755 L HN 0.715 nan 8.230 nan 0.000 0.422 1765 Q N 0.698 120.484 119.800 -0.023 0.000 2.257 1765 Q HA 0.503 4.842 4.340 -0.002 0.000 0.255 1765 Q C 0.154 176.137 176.000 -0.028 0.000 0.920 1765 Q CA -0.078 55.712 55.803 -0.022 0.000 0.927 1765 Q CB 1.686 30.410 28.738 -0.022 0.000 1.229 1765 Q HN 0.578 nan 8.270 nan 0.000 0.433 1766 G N 1.119 109.906 108.800 -0.022 0.000 2.415 1766 G HA2 0.385 4.344 3.960 -0.002 0.000 0.269 1766 G HA3 0.385 4.344 3.960 -0.002 0.000 0.269 1766 G C -1.015 173.869 174.900 -0.026 0.000 1.209 1766 G CA -0.256 44.829 45.100 -0.024 0.000 0.835 1766 G HN 0.407 nan 8.290 nan 0.000 0.534 1767 V N 4.427 124.323 119.914 -0.031 0.000 2.540 1767 V HA 0.561 4.680 4.120 -0.002 0.000 0.302 1767 V C -2.055 174.023 176.094 -0.026 0.000 1.035 1767 V CA -2.147 60.135 62.300 -0.030 0.000 0.873 1767 V CB 2.685 34.484 31.823 -0.040 0.000 0.992 1767 V HN 0.676 nan 8.190 nan 0.000 0.428 1768 P HA 0.162 nan 4.420 nan 0.000 0.267 1768 P C -1.070 176.217 177.300 -0.021 0.000 1.205 1768 P CA 0.216 63.304 63.100 -0.020 0.000 0.765 1768 P CB 0.968 32.658 31.700 -0.016 0.000 0.828 1769 V N 4.463 124.363 119.914 -0.023 0.000 2.482 1769 V HA 0.258 4.377 4.120 -0.002 0.000 0.295 1769 V C 0.464 176.544 176.094 -0.024 0.000 1.026 1769 V CA -0.768 61.519 62.300 -0.022 0.000 0.856 1769 V CB 1.699 33.508 31.823 -0.024 0.000 1.001 1769 V HN 0.435 nan 8.190 nan 0.000 0.424 1770 K N 3.579 123.968 120.400 -0.018 0.000 2.339 1770 K HA 0.586 4.905 4.320 -0.002 0.000 0.286 1770 K C -0.340 176.248 176.600 -0.020 0.000 1.050 1770 K CA -0.096 56.180 56.287 -0.019 0.000 0.956 1770 K CB 1.141 33.633 32.500 -0.013 0.000 0.990 1770 K HN 0.685 nan 8.250 nan 0.000 0.475 1771 V N 1.317 121.216 119.914 -0.025 0.000 3.167 1771 V HA 0.597 4.716 4.120 -0.002 0.000 0.310 1771 V C -0.996 175.084 176.094 -0.024 0.000 1.207 1771 V CA -1.245 61.040 62.300 -0.025 0.000 1.059 1771 V CB 1.508 33.309 31.823 -0.035 0.000 1.079 1771 V HN 0.562 nan 8.190 nan 0.000 0.446 1772 L N 1.138 122.349 121.223 -0.020 0.000 2.334 1772 L HA 0.552 4.891 4.340 -0.002 0.000 0.272 1772 L C 0.967 177.824 176.870 -0.021 0.000 1.020 1772 L CA -0.596 54.233 54.840 -0.018 0.000 0.812 1772 L CB 1.711 43.763 42.059 -0.011 0.000 1.264 1772 L HN 0.951 nan 8.230 nan 0.000 0.439 1773 D N -0.136 120.252 120.400 -0.021 0.000 2.312 1773 D HA -0.141 4.498 4.640 -0.002 0.000 0.211 1773 D C 1.493 177.791 176.300 -0.002 0.000 0.964 1773 D CA 0.854 54.842 54.000 -0.020 0.000 0.877 1773 D CB -0.244 40.542 40.800 -0.023 0.000 0.924 1773 D HN 0.636 nan 8.370 nan 0.000 0.515 1774 C N -0.937 118.363 119.300 -0.001 0.000 2.697 1774 C HA 0.234 4.693 4.460 -0.002 0.000 0.267 1774 C C 0.345 175.340 174.990 0.007 0.000 1.278 1774 C CA -1.157 57.864 59.018 0.005 0.000 1.708 1774 C CB -0.921 26.819 27.740 0.001 0.000 1.860 1774 C HN -0.108 nan 8.230 nan 0.000 0.589 1775 D N 3.786 124.190 120.400 0.005 0.000 2.493 1775 D HA 0.176 4.814 4.640 -0.002 0.000 0.240 1775 D C 1.043 177.356 176.300 0.022 0.000 1.142 1775 D CA 1.000 55.005 54.000 0.009 0.000 0.872 1775 D CB 1.127 41.928 40.800 0.003 0.000 1.173 1775 D HN 0.634 nan 8.370 nan 0.000 0.467 1776 T N -0.432 114.135 114.554 0.022 0.000 2.748 1776 T HA 0.039 4.388 4.350 -0.002 0.000 0.304 1776 T C 1.818 176.547 174.700 0.048 0.000 1.041 1776 T CA -0.819 61.302 62.100 0.034 0.000 1.033 1776 T CB 0.644 69.526 68.868 0.023 0.000 0.995 1776 T HN 0.141 nan 8.240 nan 0.000 0.536 1777 I N 0.820 121.435 120.570 0.076 0.000 2.286 1777 I HA -0.124 4.045 4.170 -0.002 0.000 0.248 1777 I C 2.811 178.953 176.117 0.041 0.000 1.115 1777 I CA 1.110 62.454 61.300 0.073 0.000 1.392 1777 I CB -2.072 35.996 38.000 0.113 0.000 1.065 1777 I HN 0.712 nan 8.210 nan 0.000 0.418 1778 S N 0.552 116.275 115.700 0.038 0.000 2.359 1778 S HA -0.242 4.227 4.470 -0.002 0.000 0.224 1778 S C 1.933 176.545 174.600 0.020 0.000 1.035 1778 S CA 1.370 59.585 58.200 0.026 0.000 1.018 1778 S CB -0.283 62.931 63.200 0.023 0.000 0.876 1778 S HN 0.532 nan 8.310 nan 0.000 0.448 1779 Q N 0.600 120.411 119.800 0.018 0.000 2.084 1779 Q HA -0.047 4.292 4.340 -0.002 0.000 0.202 1779 Q C 2.532 178.538 176.000 0.010 0.000 0.978 1779 Q CA 1.401 57.212 55.803 0.013 0.000 0.844 1779 Q CB -0.363 28.381 28.738 0.011 0.000 0.898 1779 Q HN 0.600 nan 8.270 nan 0.000 0.426 1780 A N 1.538 124.364 122.820 0.009 0.000 1.898 1780 A HA -0.216 4.103 4.320 -0.002 0.000 0.216 1780 A C 2.018 179.604 177.584 0.003 0.000 1.181 1780 A CA 1.561 53.598 52.037 -0.001 0.000 0.620 1780 A CB -0.439 18.554 19.000 -0.011 0.000 0.819 1780 A HN 0.219 nan 8.150 nan 0.000 0.442 1781 K N -0.088 120.319 120.400 0.011 0.000 2.103 1781 K HA -0.158 4.161 4.320 -0.002 0.000 0.207 1781 K C 2.013 178.630 176.600 0.028 0.000 1.048 1781 K CA 1.650 57.949 56.287 0.020 0.000 0.930 1781 K CB -0.114 32.401 32.500 0.023 0.000 0.716 1781 K HN 0.422 nan 8.250 nan 0.000 0.444 1782 E N 0.856 121.070 120.200 0.023 0.000 2.038 1782 E HA -0.112 4.236 4.350 -0.002 0.000 0.195 1782 E C 0.628 177.244 176.600 0.028 0.000 1.000 1782 E CA 1.263 57.678 56.400 0.024 0.000 0.803 1782 E CB -0.167 29.543 29.700 0.016 0.000 0.750 1782 E HN 0.452 nan 8.360 nan 0.000 0.448 1786 D N 0.835 121.290 120.400 0.092 0.000 2.123 1786 D HA -0.176 4.463 4.640 -0.002 0.000 0.196 1786 D C 1.943 178.275 176.300 0.053 0.000 0.992 1786 D CA 1.385 55.426 54.000 0.069 0.000 0.833 1786 D CB 0.137 40.960 40.800 0.038 0.000 0.954 1786 D HN 0.301 nan 8.370 nan 0.000 0.455 1787 Q N -0.120 119.697 119.800 0.028 0.000 2.096 1787 Q HA 0.066 4.405 4.340 -0.002 0.000 0.197 1787 Q C 2.646 178.627 176.000 -0.031 0.000 0.964 1787 Q CA 0.384 56.187 55.803 -0.001 0.000 0.838 1787 Q CB -0.365 28.366 28.738 -0.013 0.000 0.906 1787 Q HN 0.354 nan 8.270 nan 0.000 0.444 1788 L N -0.826 120.360 121.223 -0.061 0.000 2.201 1788 L HA -0.117 4.222 4.340 -0.002 0.000 0.212 1788 L C 1.361 178.003 176.870 -0.379 0.000 1.105 1788 L CA 0.958 55.668 54.840 -0.216 0.000 0.775 1788 L CB -0.191 41.704 42.059 -0.272 0.000 0.913 1788 L HN 0.172 nan 8.230 nan 0.000 0.440 1789 Y N -0.280 120.018 120.300 -0.003 0.000 2.485 1789 Y HA 0.013 4.563 4.550 0.000 0.000 0.260 1789 Y C 2.134 178.033 175.900 -0.002 0.000 1.173 1789 Y CA -0.298 57.801 58.100 -0.002 0.000 1.252 1789 Y CB 0.024 38.483 38.460 -0.002 0.000 1.123 1789 Y HN 0.131 nan 8.280 nan 0.000 0.524 1790 K N -0.597 119.843 120.400 0.067 0.000 2.211 1790 K HA -0.080 4.239 4.320 -0.002 0.000 0.204 1790 K C 1.664 178.289 176.600 0.041 0.000 1.047 1790 K CA 1.685 58.002 56.287 0.050 0.000 0.935 1790 K CB -0.398 32.115 32.500 0.021 0.000 0.728 1790 K HN 0.281 nan 8.250 nan 0.000 0.452 1791 G N 1.247 110.063 108.800 0.027 0.000 3.277 1791 G HA2 0.215 4.174 3.960 -0.002 0.000 0.243 1791 G HA3 0.215 4.174 3.960 -0.002 0.000 0.243 1791 G C -0.292 174.633 174.900 0.041 0.000 1.107 1791 G CA -0.424 44.689 45.100 0.022 0.000 0.771 1791 G HN 0.077 nan 8.290 nan 0.000 0.544 1792 V N 2.007 121.972 119.914 0.086 0.000 2.407 1792 V HA 0.298 4.417 4.120 -0.002 0.000 0.278 1792 V C -2.016 174.138 176.094 0.101 0.000 1.037 1792 V CA -1.927 60.450 62.300 0.128 0.000 0.900 1792 V CB 1.792 33.794 31.823 0.297 0.000 0.983 1792 V HN 0.003 nan 8.190 nan 0.000 0.459 1793 P HA 0.114 nan 4.420 nan 0.000 0.267 1793 P C 1.147 178.466 177.300 0.032 0.000 1.200 1793 P CA 0.007 63.133 63.100 0.042 0.000 0.772 1793 P CB 0.604 32.322 31.700 0.030 0.000 0.855 1794 L N 1.424 122.656 121.223 0.015 0.000 2.034 1794 L HA -0.273 4.066 4.340 -0.002 0.000 0.217 1794 L C 2.257 179.116 176.870 -0.019 0.000 1.077 1794 L CA 2.615 57.452 54.840 -0.006 0.000 0.769 1794 L CB -1.501 40.554 42.059 -0.006 0.000 0.890 1794 L HN 0.519 nan 8.230 nan 0.000 0.435 1795 T N -4.113 110.436 114.554 -0.008 0.000 3.072 1795 T HA -0.151 4.198 4.350 -0.002 0.000 0.266 1795 T C 1.574 176.267 174.700 -0.012 0.000 1.127 1795 T CA 0.781 62.874 62.100 -0.012 0.000 1.107 1795 T CB -0.057 68.809 68.868 -0.003 0.000 0.910 1795 T HN 0.426 nan 8.240 nan 0.000 0.513 1796 Q N 0.010 119.810 119.800 -0.001 0.000 2.282 1796 Q HA 0.239 4.578 4.340 -0.002 0.000 0.206 1796 Q C 0.208 176.205 176.000 -0.004 0.000 0.878 1796 Q CA -0.254 55.558 55.803 0.016 0.000 0.944 1796 Q CB 0.546 29.314 28.738 0.050 0.000 1.100 1796 Q HN 0.468 nan 8.270 nan 0.000 0.509 1797 R N 2.439 122.885 120.500 -0.090 0.000 2.316 1797 R HA 0.185 4.524 4.340 -0.002 0.000 0.314 1797 R C -2.250 173.869 176.300 -0.303 0.000 1.069 1797 R CA -1.460 54.440 56.100 -0.334 0.000 0.959 1797 R CB 0.092 30.150 30.300 -0.403 0.000 0.987 1797 R HN -0.001 nan 8.270 nan 0.000 0.446 1798 P HA -0.047 nan 4.420 nan 0.000 0.274 1798 P C -0.639 176.547 177.300 -0.190 0.000 1.231 1798 P CA -0.358 62.636 63.100 -0.176 0.000 0.790 1798 P CB 0.525 32.174 31.700 -0.086 0.000 0.951 1799 D N 2.111 122.447 120.400 -0.106 0.000 2.487 1799 D HA -0.021 4.618 4.640 -0.002 0.000 0.243 1799 D C -1.357 174.904 176.300 -0.065 0.000 1.154 1799 D CA -1.198 52.754 54.000 -0.080 0.000 0.876 1799 D CB 0.668 41.440 40.800 -0.047 0.000 1.161 1799 D HN 0.095 nan 8.370 nan 0.000 0.478 1800 P HA -0.118 nan 4.420 nan 0.000 0.218 1800 P C 0.963 178.259 177.300 -0.007 0.000 1.146 1800 P CA 1.135 64.218 63.100 -0.028 0.000 0.813 1800 P CB 0.189 31.877 31.700 -0.020 0.000 0.778 1801 R N -0.920 119.574 120.500 -0.010 0.000 2.237 1801 R HA -0.025 4.313 4.340 -0.002 0.000 0.219 1801 R C 1.915 178.217 176.300 0.004 0.000 1.080 1801 R CA 1.622 57.722 56.100 -0.001 0.000 0.995 1801 R CB -1.065 29.233 30.300 -0.003 0.000 0.875 1801 R HN 0.335 nan 8.270 nan 0.000 0.462 1802 T N -2.172 112.382 114.554 0.001 0.000 3.129 1802 T HA 0.194 4.543 4.350 -0.002 0.000 0.251 1802 T C 0.566 175.277 174.700 0.019 0.000 1.117 1802 T CA 0.143 62.248 62.100 0.007 0.000 1.034 1802 T CB 0.068 68.937 68.868 0.002 0.000 0.968 1802 T HN -0.033 nan 8.240 nan 0.000 0.526 1803 L N 1.356 122.593 121.223 0.023 0.000 2.334 1803 L HA 0.616 4.955 4.340 -0.002 0.000 0.276 1803 L C -0.496 176.392 176.870 0.030 0.000 1.014 1803 L CA -1.144 53.718 54.840 0.036 0.000 0.815 1803 L CB 1.607 43.699 42.059 0.055 0.000 1.268 1803 L HN 0.027 nan 8.230 nan 0.000 0.428 1804 D N 0.827 121.245 120.400 0.030 0.000 2.272 1804 D HA 0.412 5.051 4.640 -0.002 0.000 0.247 1804 D C -0.726 175.587 176.300 0.021 0.000 0.990 1804 D CA -0.291 53.724 54.000 0.025 0.000 0.931 1804 D CB 2.782 43.597 40.800 0.024 0.000 1.195 1804 D HN 0.006 nan 8.370 nan 0.000 0.477 1805 V N 1.446 121.368 119.914 0.014 0.000 2.383 1805 V HA 0.204 4.323 4.120 -0.002 0.000 0.275 1805 V C 0.216 176.310 176.094 -0.000 0.000 1.036 1805 V CA -0.350 61.952 62.300 0.003 0.000 0.889 1805 V CB 1.175 32.994 31.823 -0.007 0.000 0.985 1805 V HN 0.412 nan 8.190 nan 0.000 0.459 1806 E N 4.752 124.956 120.200 0.007 0.000 2.182 1806 E HA 0.201 4.550 4.350 -0.002 0.000 0.258 1806 E C -1.445 175.186 176.600 0.052 0.000 0.879 1806 E CA -0.752 55.655 56.400 0.010 0.000 0.754 1806 E CB 1.017 30.706 29.700 -0.018 0.000 1.162 1806 E HN 0.678 nan 8.360 nan 0.000 0.419 1807 W N 6.115 127.329 121.300 -0.142 0.000 2.358 1807 W HA 0.244 4.902 4.660 -0.003 0.000 0.307 1807 W C -0.727 175.700 176.519 -0.153 0.000 1.203 1807 W CA -1.151 56.113 57.345 -0.135 0.000 1.279 1807 W CB 0.476 29.863 29.460 -0.123 0.000 1.264 1807 W HN 0.470 nan 8.180 nan 0.000 0.474 1808 R N 5.378 125.863 120.500 -0.025 0.000 2.391 1808 R HA 0.216 4.555 4.340 -0.002 0.000 0.310 1808 R C 0.634 176.856 176.300 -0.131 0.000 1.174 1808 R CA -0.310 55.610 56.100 -0.300 0.000 1.118 1808 R CB 0.325 30.339 30.300 -0.478 0.000 1.134 1808 R HN 0.520 nan 8.270 nan 0.000 0.524 1809 S N 0.528 115.981 115.700 -0.412 0.000 2.593 1809 S HA 0.135 4.604 4.470 -0.002 0.000 0.269 1809 S C 1.511 176.066 174.600 -0.075 0.000 1.334 1809 S CA -0.350 57.625 58.200 -0.374 0.000 1.015 1809 S CB 1.604 64.329 63.200 -0.792 0.000 0.912 1809 S HN 0.598 nan 8.310 nan 0.000 0.541 1810 G N 0.047 108.856 108.800 0.016 0.000 2.418 1810 G HA2 -0.092 3.866 3.960 -0.002 0.000 0.217 1810 G HA3 -0.092 3.866 3.960 -0.002 0.000 0.217 1810 G C 1.035 175.935 174.900 0.000 0.000 1.158 1810 G CA 1.195 46.315 45.100 0.033 0.000 0.771 1810 G HN 1.550 nan 8.290 nan 0.000 0.545 1811 V N -4.832 115.065 119.914 -0.029 0.000 3.382 1811 V HA 0.768 4.887 4.120 -0.002 0.000 0.296 1811 V C 1.052 177.109 176.094 -0.062 0.000 1.529 1811 V CA 0.639 62.919 62.300 -0.033 0.000 1.048 1811 V CB 0.433 32.246 31.823 -0.016 0.000 0.878 1811 V HN 0.501 nan 8.190 nan 0.000 0.442 1812 A N 0.285 123.041 122.820 -0.106 0.000 2.663 1812 A HA 0.775 5.093 4.320 -0.002 0.000 0.273 1812 A C 0.996 178.483 177.584 -0.161 0.000 0.932 1812 A CA 0.421 52.380 52.037 -0.129 0.000 1.055 1812 A CB -0.481 18.433 19.000 -0.144 0.000 1.206 1812 A HN 1.919 nan 8.150 nan 0.000 0.485 1813 G N 0.010 108.731 108.800 -0.130 0.000 2.796 1813 G HA2 -0.071 3.887 3.960 -0.002 0.000 0.226 1813 G HA3 -0.071 3.887 3.960 -0.002 0.000 0.226 1813 G C -0.630 174.259 174.900 -0.020 0.000 1.381 1813 G CA -0.292 44.731 45.100 -0.127 0.000 0.867 1813 G HN 0.785 nan 8.290 nan 0.000 0.552 1814 H N -1.232 117.735 119.070 -0.171 0.000 2.483 1814 H HA 0.799 5.355 4.556 -0.002 0.000 0.338 1814 H C 0.156 175.397 175.328 -0.145 0.000 1.152 1814 H CA -0.588 55.364 56.048 -0.161 0.000 1.264 1814 H CB 1.569 31.282 29.762 -0.081 0.000 1.510 1814 H HN 0.757 nan 8.280 nan 0.000 0.530 1815 L N 2.626 123.848 121.223 -0.002 0.000 2.505 1815 L HA 0.316 4.654 4.340 -0.002 0.000 0.266 1815 L C -1.371 175.501 176.870 0.002 0.000 0.954 1815 L CA -0.522 54.311 54.840 -0.013 0.000 0.852 1815 L CB 1.293 43.317 42.059 -0.058 0.000 1.282 1815 L HN 0.425 nan 8.230 nan 0.000 0.403 1816 I N 5.609 126.182 120.570 0.005 0.000 2.533 1816 I HA 0.181 4.350 4.170 -0.002 0.000 0.284 1816 I C -0.008 176.064 176.117 -0.074 0.000 1.109 1816 I CA 0.136 61.431 61.300 -0.008 0.000 1.412 1816 I CB 0.376 38.389 38.000 0.021 0.000 1.396 1816 I HN 0.507 nan 8.210 nan 0.000 0.543 1817 L N 6.749 127.888 121.223 -0.139 0.000 2.322 1817 L HA 0.574 4.913 4.340 -0.002 0.000 0.279 1817 L C 0.280 177.143 176.870 -0.011 0.000 1.036 1817 L CA -0.309 54.348 54.840 -0.304 0.000 0.807 1817 L CB 1.671 43.468 42.059 -0.436 0.000 1.226 1817 L HN 0.739 nan 8.230 nan 0.000 0.433 1818 S N -0.781 115.023 115.700 0.174 0.000 2.638 1818 S HA 0.351 4.820 4.470 -0.002 0.000 0.274 1818 S C -0.157 174.566 174.600 0.205 0.000 1.157 1818 S CA -0.867 57.430 58.200 0.162 0.000 0.826 1818 S CB 1.973 65.241 63.200 0.114 0.000 1.139 1818 S HN 0.527 nan 8.310 nan 0.000 0.474 1819 D N 0.783 121.249 120.400 0.111 0.000 2.219 1819 D HA 0.059 4.697 4.640 -0.002 0.000 0.205 1819 D C 0.283 176.598 176.300 0.025 0.000 0.970 1819 D CA 1.352 55.389 54.000 0.062 0.000 0.851 1819 D CB 0.156 40.977 40.800 0.036 0.000 0.943 1819 D HN 0.695 nan 8.370 nan 0.000 0.488 1820 E N 0.457 120.685 120.200 0.047 0.000 2.274 1820 E HA 0.288 4.636 4.350 -0.002 0.000 0.269 1820 E C -1.609 175.027 176.600 0.061 0.000 0.891 1820 E CA -0.604 55.812 56.400 0.027 0.000 0.784 1820 E CB 1.396 31.106 29.700 0.017 0.000 1.225 1820 E HN -0.022 nan 8.360 nan 0.000 0.412 1821 D N 1.232 121.671 120.400 0.065 0.000 2.838 1821 D HA 0.069 4.707 4.640 -0.002 0.000 0.334 1821 D C 0.549 176.896 176.300 0.078 0.000 1.315 1821 D CA -0.607 53.448 54.000 0.093 0.000 0.917 1821 D CB 0.425 41.319 40.800 0.158 0.000 1.435 1821 D HN 0.142 nan 8.370 nan 0.000 0.517 1822 V N 0.022 119.988 119.914 0.087 0.000 2.867 1822 V HA -0.143 3.975 4.120 -0.002 0.000 0.260 1822 V C 2.272 178.414 176.094 0.080 0.000 1.099 1822 V CA 2.537 64.880 62.300 0.071 0.000 1.122 1822 V CB -1.251 30.611 31.823 0.065 0.000 0.708 1822 V HN 0.868 nan 8.190 nan 0.000 0.490 1823 T N -3.226 111.397 114.554 0.115 0.000 3.088 1823 T HA 0.040 4.389 4.350 -0.002 0.000 0.259 1823 T C 0.979 175.773 174.700 0.156 0.000 1.122 1823 T CA 0.395 62.579 62.100 0.139 0.000 1.095 1823 T CB -0.219 68.760 68.868 0.186 0.000 0.930 1823 T HN 0.359 nan 8.240 nan 0.000 0.508 1824 S N 2.433 118.160 115.700 0.045 0.000 2.552 1824 S HA 0.083 4.551 4.470 -0.002 0.000 0.289 1824 S C 0.181 174.785 174.600 0.008 0.000 1.304 1824 S CA -0.332 57.820 58.200 -0.080 0.000 1.063 1824 S CB 0.324 63.471 63.200 -0.089 0.000 0.848 1824 S HN 0.530 nan 8.310 nan 0.000 0.499 1825 E N 1.665 121.863 120.200 -0.003 0.000 2.415 1825 E HA 0.134 4.483 4.350 -0.002 0.000 0.260 1825 E C -0.721 175.896 176.600 0.029 0.000 1.016 1825 E CA 0.053 56.475 56.400 0.036 0.000 0.924 1825 E CB 0.465 30.183 29.700 0.031 0.000 0.961 1825 E HN 0.212 nan 8.360 nan 0.000 0.459 1826 V N 2.311 122.253 119.914 0.046 0.000 2.680 1826 V HA 0.549 4.668 4.120 -0.002 0.000 0.309 1826 V C 0.018 176.157 176.094 0.075 0.000 1.052 1826 V CA -0.567 61.772 62.300 0.066 0.000 0.908 1826 V CB 1.643 33.499 31.823 0.055 0.000 1.001 1826 V HN 0.739 nan 8.190 nan 0.000 0.431 1827 Q N 2.189 122.061 119.800 0.120 0.000 2.414 1827 Q HA 0.630 4.969 4.340 -0.002 0.000 0.256 1827 Q C 0.547 176.658 176.000 0.185 0.000 0.974 1827 Q CA 0.404 56.276 55.803 0.114 0.000 0.723 1827 Q CB 1.170 29.945 28.738 0.061 0.000 1.281 1827 Q HN 2.105 nan 8.270 nan 0.000 0.470 1828 G N 0.810 109.685 108.800 0.125 0.000 2.634 1828 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.318 1828 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.318 1828 G C 1.122 176.078 174.900 0.095 0.000 1.207 1828 G CA 0.780 45.947 45.100 0.113 0.000 0.987 1828 G HN 1.300 nan 8.290 nan 0.000 0.547 1829 L N 0.015 121.282 121.223 0.073 0.000 2.599 1829 L HA 0.284 4.623 4.340 -0.002 0.000 0.230 1829 L C 0.861 177.668 176.870 -0.105 0.000 1.141 1829 L CA -0.134 54.675 54.840 -0.051 0.000 0.877 1829 L CB -0.102 41.864 42.059 -0.154 0.000 1.009 1829 L HN 0.331 nan 8.230 nan 0.000 0.447 1830 W N -0.578 120.718 121.300 -0.007 0.000 2.449 1830 W HA 0.521 5.179 4.660 -0.003 0.000 0.331 1830 W C 0.432 176.943 176.519 -0.014 0.000 1.119 1830 W CA -0.452 56.887 57.345 -0.010 0.000 1.240 1830 W CB 1.185 30.640 29.460 -0.009 0.000 1.251 1830 W HN -0.398 nan 8.180 nan 0.000 0.576 1831 R N 2.943 123.593 120.500 0.249 0.000 2.604 1831 R HA 0.536 4.875 4.340 -0.002 0.000 0.281 1831 R C -1.282 175.081 176.300 0.106 0.000 1.020 1831 R CA -1.173 55.002 56.100 0.125 0.000 0.899 1831 R CB 1.846 32.180 30.300 0.057 0.000 1.205 1831 R HN 0.742 nan 8.270 nan 0.000 0.450 1832 R N 3.238 123.759 120.500 0.035 0.000 2.312 1832 R HA 0.460 4.799 4.340 -0.002 0.000 0.311 1832 R C -0.114 176.142 176.300 -0.073 0.000 1.004 1832 R CA -0.543 55.551 56.100 -0.009 0.000 0.902 1832 R CB 0.855 31.132 30.300 -0.038 0.000 1.073 1832 R HN 0.662 nan 8.270 nan 0.000 0.457 1833 L N 3.994 125.187 121.223 -0.050 0.000 2.525 1833 L HA -0.002 4.337 4.340 -0.002 0.000 0.278 1833 L C 0.179 176.957 176.870 -0.154 0.000 1.218 1833 L CA 0.028 54.825 54.840 -0.072 0.000 0.878 1833 L CB 0.134 42.179 42.059 -0.024 0.000 1.127 1833 L HN 0.593 nan 8.230 nan 0.000 0.492 1834 N N 1.648 120.223 118.700 -0.208 0.000 2.497 1834 N HA 0.168 4.906 4.740 -0.002 0.000 0.268 1834 N C 0.091 175.570 175.510 -0.051 0.000 1.171 1834 N CA -0.112 52.738 53.050 -0.334 0.000 0.948 1834 N CB 1.076 39.381 38.487 -0.304 0.000 1.069 1834 N HN 0.623 nan 8.380 nan 0.000 0.460 1835 T N -1.873 112.681 114.554 0.001 0.000 2.938 1835 T HA 0.447 4.795 4.350 -0.002 0.000 0.285 1835 T C 1.688 176.508 174.700 0.201 0.000 1.028 1835 T CA -0.883 61.272 62.100 0.091 0.000 1.005 1835 T CB 0.704 69.603 68.868 0.051 0.000 1.157 1835 T HN 0.241 nan 8.240 nan 0.000 0.550 1836 L N 0.189 121.487 121.223 0.125 0.000 2.012 1836 L HA -0.165 4.174 4.340 -0.002 0.000 0.210 1836 L C 3.392 180.303 176.870 0.069 0.000 1.073 1836 L CA 1.787 56.675 54.840 0.079 0.000 0.748 1836 L CB -0.940 41.099 42.059 -0.034 0.000 0.891 1836 L HN 0.809 nan 8.230 nan 0.000 0.431 1837 Q N -0.575 119.254 119.800 0.048 0.000 2.124 1837 Q HA -0.297 4.042 4.340 -0.002 0.000 0.202 1837 Q C 2.198 178.232 176.000 0.058 0.000 0.977 1837 Q CA 2.065 57.889 55.803 0.034 0.000 0.850 1837 Q CB -0.700 28.050 28.738 0.021 0.000 0.901 1837 Q HN 0.776 nan 8.270 nan 0.000 0.429 1838 H N -1.152 117.904 119.070 -0.024 0.000 2.319 1838 H HA -0.178 4.377 4.556 -0.003 0.000 0.297 1838 H C 1.546 176.827 175.328 -0.078 0.000 1.097 1838 H CA 2.610 58.599 56.048 -0.099 0.000 1.285 1838 H CB -0.440 29.192 29.762 -0.217 0.000 1.368 1838 H HN 0.587 nan 8.280 nan 0.000 0.495 1839 Y N 0.288 120.597 120.300 0.015 0.000 2.519 1839 Y HA 0.114 4.663 4.550 -0.002 0.000 0.287 1839 Y C 0.627 176.598 175.900 0.119 0.000 1.128 1839 Y CA 0.653 58.786 58.100 0.055 0.000 1.282 1839 Y CB 0.542 39.117 38.460 0.192 0.000 1.027 1839 Y HN 0.098 nan 8.280 nan 0.000 0.551 1840 K N -0.982 119.506 120.400 0.147 0.000 3.263 1840 K HA -0.120 4.198 4.320 -0.002 0.000 0.277 1840 K C -0.725 175.858 176.600 -0.027 0.000 1.207 1840 K CA 0.336 56.682 56.287 0.098 0.000 0.818 1840 K CB -2.457 30.142 32.500 0.166 0.000 1.313 1840 K HN 0.031 nan 8.250 nan 0.000 0.512 1841 V N 3.142 122.860 119.914 -0.327 0.000 2.485 1841 V HA 0.094 4.212 4.120 -0.002 0.000 0.287 1841 V C -0.891 174.985 176.094 -0.363 0.000 1.022 1841 V CA -0.607 61.209 62.300 -0.807 0.000 1.067 1841 V CB 0.398 31.715 31.823 -0.843 0.000 0.967 1841 V HN 0.160 nan 8.190 nan 0.000 0.479 1842 P HA 0.209 nan 4.420 nan 0.000 0.279 1842 P C -0.572 176.670 177.300 -0.096 0.000 1.252 1842 P CA -0.622 62.430 63.100 -0.080 0.000 0.811 1842 P CB 0.728 32.450 31.700 0.037 0.000 1.035 1843 D N 0.157 120.525 120.400 -0.053 0.000 2.525 1843 D HA 0.168 4.806 4.640 -0.002 0.000 0.235 1843 D C 1.499 177.782 176.300 -0.029 0.000 1.137 1843 D CA 2.100 56.074 54.000 -0.044 0.000 0.868 1843 D CB -0.299 40.486 40.800 -0.024 0.000 1.180 1843 D HN 0.709 nan 8.370 nan 0.000 0.465 1844 G N 2.156 110.935 108.800 -0.034 0.000 2.159 1844 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.256 1844 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.256 1844 G C 0.478 175.378 174.900 -0.000 0.000 0.977 1844 G CA 0.426 45.519 45.100 -0.013 0.000 0.652 1844 G HN 0.942 nan 8.290 nan 0.000 0.531 1845 A N 0.274 123.074 122.820 -0.033 0.000 2.511 1845 A HA 0.569 4.887 4.320 -0.002 0.000 0.242 1845 A C 0.850 178.444 177.584 0.018 0.000 1.069 1845 A CA 1.296 53.335 52.037 0.003 0.000 0.763 1845 A CB 0.253 19.114 19.000 -0.232 0.000 1.001 1845 A HN 0.813 nan 8.150 nan 0.000 0.498 1846 T N 2.504 117.126 114.554 0.114 0.000 2.761 1846 T HA 0.456 4.805 4.350 -0.002 0.000 0.296 1846 T C -0.233 174.534 174.700 0.112 0.000 0.934 1846 T CA 0.013 62.160 62.100 0.079 0.000 1.091 1846 T CB 0.152 69.058 68.868 0.063 0.000 0.896 1846 T HN 0.456 nan 8.240 nan 0.000 0.515 1847 V N 2.729 122.661 119.914 0.030 0.000 2.577 1847 V HA 0.756 4.875 4.120 -0.002 0.000 0.303 1847 V C 0.048 176.136 176.094 -0.009 0.000 1.042 1847 V CA -1.149 61.163 62.300 0.020 0.000 0.872 1847 V CB 1.628 33.430 31.823 -0.035 0.000 0.998 1847 V HN 1.016 nan 8.190 nan 0.000 0.423 1848 A N 5.279 128.089 122.820 -0.018 0.000 2.325 1848 A HA 0.909 5.227 4.320 -0.002 0.000 0.333 1848 A C -0.704 176.876 177.584 -0.008 0.000 1.155 1848 A CA -0.644 51.379 52.037 -0.024 0.000 0.814 1848 A CB 0.915 19.890 19.000 -0.043 0.000 1.206 1848 A HN 0.827 nan 8.150 nan 0.000 0.482 1849 L N 2.580 123.803 121.223 0.001 0.000 2.264 1849 L HA 0.557 4.896 4.340 -0.002 0.000 0.289 1849 L C -0.183 176.703 176.870 0.026 0.000 1.044 1849 L CA -0.698 54.156 54.840 0.024 0.000 0.807 1849 L CB 1.090 43.180 42.059 0.052 0.000 1.192 1849 L HN 0.619 nan 8.230 nan 0.000 0.425 1850 V N 1.617 121.548 119.914 0.028 0.000 2.914 1850 V HA 0.660 4.778 4.120 -0.002 0.000 0.314 1850 V C -2.643 173.471 176.094 0.033 0.000 1.084 1850 V CA -2.908 59.408 62.300 0.027 0.000 0.963 1850 V CB 1.706 33.542 31.823 0.022 0.000 1.025 1850 V HN 0.449 nan 8.190 nan 0.000 0.432 1851 P HA 0.127 nan 4.420 nan 0.000 0.264 1851 P C -0.058 177.258 177.300 0.027 0.000 1.183 1851 P CA 0.249 63.368 63.100 0.031 0.000 0.763 1851 P CB 0.186 31.903 31.700 0.028 0.000 0.807 1852 C N 0.000 119.315 119.300 0.025 0.000 2.653 1852 C HA 0.000 4.459 4.460 -0.002 0.000 0.325 1852 C CA 0.000 59.032 59.018 0.023 0.000 1.963 1852 C CB 0.000 27.753 27.740 0.021 0.000 2.134 1852 C HN 0.000 nan 8.230 nan 0.000 0.568