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 2was_1_F DATA FIRST_RESID 1768 DATA SEQUENCE GVGVDVELIT SINVENDTFI ERNFTPQEIE YCSAQPSVQS SFAGTWSAKE DATA SEQUENCE AVFKSLXXXX XXXXXXLKDI EIVRTXXXAP AVELHGNAKK AAEEAGVTDV DATA SEQUENCE KVSISHDDLQ AVAVAVSTK 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 1768 G HA2 0.000 nan 3.960 nan 0.000 0.244 1768 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1768 G C 0.000 174.870 174.900 -0.049 0.000 0.946 1768 G CA 0.000 45.068 45.100 -0.053 0.000 0.502 1769 V N 0.933 120.815 119.914 -0.053 0.000 2.888 1769 V HA 0.990 5.111 4.120 0.001 0.000 0.309 1769 V C 0.013 176.075 176.094 -0.053 0.000 1.114 1769 V CA 0.355 62.628 62.300 -0.045 0.000 0.940 1769 V CB 2.162 33.966 31.823 -0.033 0.000 1.021 1769 V HN 1.735 nan 8.190 nan 0.000 0.426 1770 G N 3.363 112.135 108.800 -0.047 0.000 2.638 1770 G HA2 0.666 4.626 3.960 0.001 0.000 0.302 1770 G HA3 0.666 4.626 3.960 0.001 0.000 0.302 1770 G C -1.913 172.973 174.900 -0.025 0.000 1.365 1770 G CA -0.454 44.619 45.100 -0.046 0.000 0.987 1770 G HN 1.136 nan 8.290 nan 0.000 0.495 1771 V N 0.834 120.740 119.914 -0.014 0.000 2.789 1771 V HA 0.810 4.931 4.120 0.001 0.000 0.311 1771 V C -1.731 174.370 176.094 0.012 0.000 1.073 1771 V CA -0.746 61.555 62.300 0.002 0.000 0.921 1771 V CB 2.376 34.203 31.823 0.007 0.000 1.009 1771 V HN 0.869 nan 8.190 nan 0.000 0.426 1772 D N 3.179 123.594 120.400 0.025 0.000 2.934 1772 D HA 0.590 5.230 4.640 0.001 0.000 0.230 1772 D C -1.815 174.528 176.300 0.071 0.000 1.204 1772 D CA -0.186 53.839 54.000 0.042 0.000 0.873 1772 D CB 2.379 43.190 40.800 0.018 0.000 1.645 1772 D HN 0.514 nan 8.370 nan 0.000 0.502 1773 V N 3.344 123.311 119.914 0.087 0.000 2.588 1773 V HA 0.624 4.744 4.120 0.001 0.000 0.304 1773 V C -1.354 174.820 176.094 0.133 0.000 1.042 1773 V CA -0.305 62.056 62.300 0.101 0.000 0.877 1773 V CB 1.699 33.568 31.823 0.077 0.000 0.996 1773 V HN 0.551 nan 8.190 nan 0.000 0.425 1774 E N 4.606 124.899 120.200 0.154 0.000 2.317 1774 E HA 0.414 4.764 4.350 0.001 0.000 0.270 1774 E C -1.251 175.423 176.600 0.124 0.000 0.885 1774 E CA -0.855 55.650 56.400 0.174 0.000 0.760 1774 E CB 2.797 32.660 29.700 0.272 0.000 1.227 1774 E HN 0.543 nan 8.360 nan 0.000 0.434 1775 L N 2.713 123.990 121.223 0.091 0.000 2.439 1775 L HA 0.073 4.413 4.340 0.001 0.000 0.269 1775 L C 1.528 178.429 176.870 0.051 0.000 1.179 1775 L CA 0.117 54.993 54.840 0.059 0.000 0.828 1775 L CB 0.368 42.448 42.059 0.034 0.000 1.106 1775 L HN 0.594 nan 8.230 nan 0.000 0.467 1776 I N 1.462 122.056 120.570 0.040 0.000 2.454 1776 I HA -0.198 3.972 4.170 0.001 0.000 0.254 1776 I C 1.885 178.001 176.117 -0.002 0.000 1.156 1776 I CA 1.619 62.932 61.300 0.022 0.000 1.433 1776 I CB -1.387 36.618 38.000 0.010 0.000 1.082 1776 I HN 0.849 nan 8.210 nan 0.000 0.432 1777 T N -2.319 112.227 114.554 -0.012 0.000 3.129 1777 T HA 0.009 4.359 4.350 0.001 0.000 0.251 1777 T C 1.732 176.388 174.700 -0.073 0.000 1.117 1777 T CA 0.644 62.720 62.100 -0.040 0.000 1.034 1777 T CB -0.391 68.457 68.868 -0.034 0.000 0.968 1777 T HN 0.385 nan 8.240 nan 0.000 0.526 1778 S N 0.804 116.464 115.700 -0.067 0.000 2.481 1778 S HA 0.157 4.627 4.470 0.001 0.000 0.231 1778 S C 0.779 175.238 174.600 -0.236 0.000 0.996 1778 S CA -0.250 57.873 58.200 -0.128 0.000 0.942 1778 S CB -0.480 62.677 63.200 -0.072 0.000 0.768 1778 S HN 0.438 nan 8.310 nan 0.000 0.520 1779 I N 3.595 124.064 120.570 -0.169 0.000 2.307 1779 I HA 0.340 4.510 4.170 0.001 0.000 0.289 1779 I C -0.223 175.767 176.117 -0.211 0.000 1.021 1779 I CA -0.481 60.694 61.300 -0.209 0.000 1.224 1779 I CB 0.773 38.739 38.000 -0.055 0.000 1.376 1779 I HN 0.211 nan 8.210 nan 0.000 0.470 1780 N N 6.440 124.967 118.700 -0.289 0.000 2.406 1780 N HA 0.135 4.875 4.740 0.001 0.000 0.251 1780 N C 0.736 176.102 175.510 -0.240 0.000 1.069 1780 N CA -0.140 52.772 53.050 -0.230 0.000 0.947 1780 N CB 1.400 39.748 38.487 -0.231 0.000 1.111 1780 N HN 0.341 nan 8.380 nan 0.000 0.497 1781 V N 3.432 123.215 119.914 -0.218 0.000 2.548 1781 V HA -0.141 3.979 4.120 0.001 0.000 0.249 1781 V C 1.470 177.444 176.094 -0.200 0.000 1.055 1781 V CA 1.433 63.567 62.300 -0.278 0.000 1.065 1781 V CB -0.531 31.186 31.823 -0.177 0.000 0.681 1781 V HN 0.626 nan 8.190 nan 0.000 0.462 1782 E N 0.391 120.510 120.200 -0.134 0.000 2.153 1782 E HA -0.151 4.199 4.350 0.001 0.000 0.194 1782 E C 1.386 177.934 176.600 -0.087 0.000 0.988 1782 E CA 0.571 56.914 56.400 -0.094 0.000 0.811 1782 E CB -0.406 29.250 29.700 -0.074 0.000 0.746 1782 E HN 0.463 nan 8.360 nan 0.000 0.466 1783 N N 1.830 120.468 118.700 -0.102 0.000 2.543 1783 N HA -0.071 4.669 4.740 0.001 0.000 0.289 1783 N C -0.307 175.189 175.510 -0.023 0.000 1.223 1783 N CA 0.138 53.153 53.050 -0.059 0.000 1.080 1783 N CB 0.094 38.535 38.487 -0.077 0.000 1.450 1783 N HN -0.009 nan 8.380 nan 0.000 0.501 1784 D N 0.889 121.273 120.400 -0.027 0.000 2.149 1784 D HA -0.125 4.515 4.640 0.001 0.000 0.198 1784 D C 1.203 177.516 176.300 0.021 0.000 0.990 1784 D CA 1.354 55.344 54.000 -0.017 0.000 0.839 1784 D CB 0.132 40.925 40.800 -0.013 0.000 0.948 1784 D HN 0.475 nan 8.370 nan 0.000 0.460 1785 T N 0.136 114.715 114.554 0.041 0.000 2.708 1785 T HA -0.154 4.197 4.350 0.001 0.000 0.266 1785 T C 1.737 176.493 174.700 0.093 0.000 1.037 1785 T CA 0.833 62.968 62.100 0.058 0.000 1.146 1785 T CB -0.488 68.413 68.868 0.055 0.000 0.865 1785 T HN 0.172 nan 8.240 nan 0.000 0.435 1786 F N 1.876 121.810 119.950 -0.027 0.000 2.113 1786 F HA -0.058 4.469 4.527 0.000 0.000 0.297 1786 F C 1.960 177.808 175.800 0.078 0.000 1.103 1786 F CA 0.930 58.925 58.000 -0.009 0.000 1.248 1786 F CB -0.340 38.613 39.000 -0.078 0.000 0.999 1786 F HN -0.027 nan 8.300 nan 0.000 0.475 1787 I N 0.952 121.574 120.570 0.087 0.000 2.118 1787 I HA -0.321 3.849 4.170 0.001 0.000 0.241 1787 I C 2.491 178.712 176.117 0.173 0.000 1.070 1787 I CA 1.896 63.221 61.300 0.041 0.000 1.327 1787 I CB -1.598 36.268 38.000 -0.223 0.000 1.034 1787 I HN 0.356 nan 8.210 nan 0.000 0.405 1788 E N 0.634 120.881 120.200 0.077 0.000 2.153 1788 E HA -0.243 4.107 4.350 0.001 0.000 0.194 1788 E C 2.411 179.043 176.600 0.053 0.000 0.988 1788 E CA 0.826 57.276 56.400 0.082 0.000 0.811 1788 E CB -0.005 29.723 29.700 0.047 0.000 0.746 1788 E HN 0.267 nan 8.360 nan 0.000 0.466 1789 R N 0.119 120.615 120.500 -0.007 0.000 2.115 1789 R HA -0.061 4.280 4.340 0.001 0.000 0.230 1789 R C 1.177 177.415 176.300 -0.102 0.000 1.111 1789 R CA 1.122 57.190 56.100 -0.054 0.000 0.976 1789 R CB 0.080 30.334 30.300 -0.076 0.000 0.870 1789 R HN 0.204 nan 8.270 nan 0.000 0.445 1790 N N -1.214 117.389 118.700 -0.162 0.000 2.227 1790 N HA 0.065 4.805 4.740 0.001 0.000 0.196 1790 N C -0.839 174.417 175.510 -0.424 0.000 1.142 1790 N CA 0.190 53.045 53.050 -0.326 0.000 0.887 1790 N CB 0.782 38.925 38.487 -0.572 0.000 1.022 1790 N HN -0.052 nan 8.380 nan 0.000 0.500 1791 F N 0.975 120.936 119.950 0.019 0.000 2.520 1791 F HA 0.253 4.781 4.527 0.001 0.000 0.322 1791 F C 0.997 176.844 175.800 0.079 0.000 1.103 1791 F CA -1.129 56.935 58.000 0.105 0.000 0.926 1791 F CB 1.358 40.498 39.000 0.233 0.000 1.154 1791 F HN -0.243 nan 8.300 nan 0.000 0.453 1792 T N -0.214 114.478 114.554 0.229 0.000 2.856 1792 T HA 0.156 4.506 4.350 0.001 0.000 0.306 1792 T C -1.978 172.826 174.700 0.174 0.000 1.062 1792 T CA -1.385 60.809 62.100 0.157 0.000 1.083 1792 T CB 1.154 70.095 68.868 0.122 0.000 0.984 1792 T HN 0.306 nan 8.240 nan 0.000 0.542 1793 P HA -0.169 nan 4.420 nan 0.000 0.217 1793 P C 1.651 179.014 177.300 0.106 0.000 1.148 1793 P CA 1.504 64.666 63.100 0.104 0.000 0.828 1793 P CB -0.014 31.727 31.700 0.067 0.000 0.783 1794 Q N -0.179 119.682 119.800 0.102 0.000 2.137 1794 Q HA -0.108 4.233 4.340 0.001 0.000 0.198 1794 Q C 1.873 177.946 176.000 0.123 0.000 0.960 1794 Q CA 1.507 57.368 55.803 0.097 0.000 0.847 1794 Q CB -1.211 27.572 28.738 0.075 0.000 0.915 1794 Q HN 0.210 nan 8.270 nan 0.000 0.448 1795 E N 0.779 121.069 120.200 0.150 0.000 2.038 1795 E HA -0.163 4.188 4.350 0.001 0.000 0.195 1795 E C 2.026 178.695 176.600 0.115 0.000 1.000 1795 E CA 1.625 58.133 56.400 0.181 0.000 0.803 1795 E CB -0.253 29.645 29.700 0.331 0.000 0.750 1795 E HN 0.435 nan 8.360 nan 0.000 0.448 1796 I N 1.064 121.733 120.570 0.165 0.000 2.194 1796 I HA -0.307 3.864 4.170 0.001 0.000 0.246 1796 I C 2.649 178.796 176.117 0.051 0.000 1.093 1796 I CA 1.325 62.706 61.300 0.136 0.000 1.355 1796 I CB -0.242 37.895 38.000 0.229 0.000 1.046 1796 I HN 0.183 nan 8.210 nan 0.000 0.413 1797 E N 0.257 120.500 120.200 0.071 0.000 2.106 1797 E HA -0.273 4.078 4.350 0.001 0.000 0.192 1797 E C 2.244 178.852 176.600 0.014 0.000 0.984 1797 E CA 1.030 57.458 56.400 0.045 0.000 0.806 1797 E CB -0.152 29.584 29.700 0.062 0.000 0.750 1797 E HN 0.514 nan 8.360 nan 0.000 0.458 1798 Y N 0.697 120.953 120.300 -0.072 0.000 2.114 1798 Y HA -0.288 4.262 4.550 0.001 0.000 0.284 1798 Y C 2.332 178.133 175.900 -0.165 0.000 1.143 1798 Y CA 1.969 60.015 58.100 -0.091 0.000 1.135 1798 Y CB -0.613 37.804 38.460 -0.071 0.000 0.980 1798 Y HN 0.169 nan 8.280 nan 0.000 0.499 1799 C N -0.243 118.894 119.300 -0.271 0.000 2.429 1799 C HA -0.169 4.292 4.460 0.001 0.000 0.277 1799 C C 2.880 177.643 174.990 -0.379 0.000 1.262 1799 C CA 1.582 60.278 59.018 -0.536 0.000 1.733 1799 C CB -1.400 25.506 27.740 -1.390 0.000 2.010 1799 C HN 0.643 nan 8.230 nan 0.000 0.483 1800 S N 0.864 116.428 115.700 -0.226 0.000 2.419 1800 S HA -0.078 4.393 4.470 0.001 0.000 0.233 1800 S C 1.820 176.355 174.600 -0.108 0.000 1.016 1800 S CA 1.243 59.401 58.200 -0.069 0.000 0.974 1800 S CB -0.281 62.923 63.200 0.008 0.000 0.786 1800 S HN 0.748 nan 8.310 nan 0.000 0.492 1801 A N 0.546 123.255 122.820 -0.185 0.000 2.307 1801 A HA 0.201 4.522 4.320 0.001 0.000 0.218 1801 A C 0.709 178.162 177.584 -0.218 0.000 1.228 1801 A CA -0.023 51.908 52.037 -0.176 0.000 0.857 1801 A CB 0.128 19.023 19.000 -0.175 0.000 0.897 1801 A HN 0.244 nan 8.150 nan 0.000 0.495 1802 Q N -0.504 119.146 119.800 -0.251 0.000 2.221 1802 Q HA 0.314 4.654 4.340 0.001 0.000 0.242 1802 Q C -1.770 174.168 176.000 -0.103 0.000 0.940 1802 Q CA -2.258 53.417 55.803 -0.212 0.000 0.896 1802 Q CB 0.331 28.918 28.738 -0.252 0.000 1.226 1802 Q HN 0.058 nan 8.270 nan 0.000 0.463 1803 P HA -0.098 nan 4.420 nan 0.000 0.215 1803 P C 0.139 177.432 177.300 -0.012 0.000 1.153 1803 P CA 1.205 64.291 63.100 -0.023 0.000 0.853 1803 P CB 0.370 32.071 31.700 0.001 0.000 0.788 1804 S N -1.116 114.579 115.700 -0.008 0.000 2.667 1804 S HA 0.263 4.733 4.470 0.001 0.000 0.304 1804 S C 0.909 175.487 174.600 -0.036 0.000 1.135 1804 S CA -0.657 57.535 58.200 -0.012 0.000 1.125 1804 S CB 0.226 63.427 63.200 0.002 0.000 0.996 1804 S HN -0.280 nan 8.310 nan 0.000 0.474 1805 V N 5.290 125.197 119.914 -0.011 0.000 2.358 1805 V HA -0.150 3.971 4.120 0.001 0.000 0.246 1805 V C 2.688 178.859 176.094 0.128 0.000 1.047 1805 V CA 2.132 64.450 62.300 0.029 0.000 1.035 1805 V CB -0.680 31.193 31.823 0.084 0.000 0.658 1805 V HN 0.900 nan 8.190 nan 0.000 0.452 1806 Q N -0.153 119.698 119.800 0.085 0.000 2.084 1806 Q HA -0.191 4.149 4.340 0.001 0.000 0.202 1806 Q C 2.420 178.443 176.000 0.038 0.000 0.978 1806 Q CA 2.037 57.889 55.803 0.083 0.000 0.844 1806 Q CB -0.097 28.646 28.738 0.010 0.000 0.898 1806 Q HN 0.622 nan 8.270 nan 0.000 0.426 1807 S N -0.005 115.645 115.700 -0.083 0.000 2.368 1807 S HA -0.157 4.314 4.470 0.001 0.000 0.225 1807 S C 1.930 176.380 174.600 -0.249 0.000 1.030 1807 S CA 1.204 59.231 58.200 -0.289 0.000 0.999 1807 S CB -0.323 62.512 63.200 -0.608 0.000 0.844 1807 S HN 0.407 nan 8.310 nan 0.000 0.459 1808 S N 0.312 115.931 115.700 -0.134 0.000 2.368 1808 S HA -0.044 4.426 4.470 0.001 0.000 0.224 1808 S C 1.580 176.175 174.600 -0.008 0.000 1.029 1808 S CA 0.979 59.141 58.200 -0.063 0.000 0.988 1808 S CB -0.425 62.692 63.200 -0.137 0.000 0.838 1808 S HN 0.442 nan 8.310 nan 0.000 0.462 1809 F N 1.956 121.913 119.950 0.012 0.000 2.134 1809 F HA 0.050 4.578 4.527 0.001 0.000 0.299 1809 F C 2.602 178.542 175.800 0.233 0.000 1.097 1809 F CA 0.940 58.964 58.000 0.040 0.000 1.264 1809 F CB -0.919 37.996 39.000 -0.140 0.000 1.001 1809 F HN 0.272 nan 8.300 nan 0.000 0.479 1810 A N 0.047 123.059 122.820 0.320 0.000 1.940 1810 A HA -0.096 4.224 4.320 0.001 0.000 0.219 1810 A C 2.550 180.332 177.584 0.330 0.000 1.176 1810 A CA 1.864 54.079 52.037 0.296 0.000 0.631 1810 A CB -1.578 17.508 19.000 0.143 0.000 0.814 1810 A HN 0.415 nan 8.150 nan 0.000 0.446 1811 G N -1.362 107.580 108.800 0.236 0.000 2.394 1811 G HA2 -0.098 3.863 3.960 0.001 0.000 0.214 1811 G HA3 -0.098 3.863 3.960 0.001 0.000 0.214 1811 G C 1.559 176.610 174.900 0.252 0.000 1.176 1811 G CA 1.525 46.763 45.100 0.230 0.000 0.786 1811 G HN 0.419 nan 8.290 nan 0.000 0.533 1812 T N -0.135 114.599 114.554 0.299 0.000 2.788 1812 T HA -0.137 4.213 4.350 0.001 0.000 0.268 1812 T C 1.774 176.699 174.700 0.375 0.000 1.044 1812 T CA 0.968 63.258 62.100 0.316 0.000 1.139 1812 T CB -0.223 68.888 68.868 0.405 0.000 0.867 1812 T HN 0.514 nan 8.240 nan 0.000 0.454 1813 W N 1.861 123.361 121.300 0.333 0.000 2.381 1813 W HA -0.153 4.507 4.660 0.000 0.000 0.301 1813 W C 2.094 178.700 176.519 0.144 0.000 1.205 1813 W CA 1.171 58.664 57.345 0.247 0.000 1.285 1813 W CB -0.357 29.326 29.460 0.372 0.000 1.133 1813 W HN 0.232 nan 8.180 nan 0.000 0.521 1814 S N 1.049 116.877 115.700 0.213 0.000 2.382 1814 S HA -0.165 4.306 4.470 0.001 0.000 0.228 1814 S C 2.081 176.672 174.600 -0.016 0.000 1.027 1814 S CA 1.556 59.801 58.200 0.074 0.000 0.991 1814 S CB -0.755 62.535 63.200 0.150 0.000 0.823 1814 S HN 0.366 nan 8.310 nan 0.000 0.469 1815 A N 2.066 124.896 122.820 0.017 0.000 1.877 1815 A HA -0.130 4.190 4.320 0.001 0.000 0.216 1815 A C 2.070 179.607 177.584 -0.080 0.000 1.186 1815 A CA 1.488 53.517 52.037 -0.013 0.000 0.620 1815 A CB -0.476 18.533 19.000 0.016 0.000 0.822 1815 A HN 0.452 nan 8.150 nan 0.000 0.443 1816 K N -0.343 119.969 120.400 -0.147 0.000 2.009 1816 K HA -0.169 4.152 4.320 0.001 0.000 0.210 1816 K C 2.036 178.499 176.600 -0.229 0.000 1.049 1816 K CA 1.528 57.678 56.287 -0.228 0.000 0.929 1816 K CB -0.222 32.049 32.500 -0.382 0.000 0.714 1816 K HN 0.427 nan 8.250 nan 0.000 0.440 1817 E N 0.624 120.620 120.200 -0.341 0.000 2.058 1817 E HA -0.209 4.141 4.350 0.001 0.000 0.194 1817 E C 2.148 178.722 176.600 -0.043 0.000 0.997 1817 E CA 1.388 57.661 56.400 -0.212 0.000 0.801 1817 E CB -0.300 29.238 29.700 -0.271 0.000 0.746 1817 E HN 0.344 nan 8.360 nan 0.000 0.450 1818 A N 1.143 123.930 122.820 -0.056 0.000 1.883 1818 A HA -0.168 4.152 4.320 0.001 0.000 0.217 1818 A C 2.668 180.232 177.584 -0.034 0.000 1.186 1818 A CA 1.751 53.770 52.037 -0.031 0.000 0.624 1818 A CB -0.836 18.151 19.000 -0.022 0.000 0.822 1818 A HN 0.137 nan 8.150 nan 0.000 0.444 1819 V N -1.075 118.820 119.914 -0.033 0.000 2.255 1819 V HA -0.260 3.861 4.120 0.001 0.000 0.247 1819 V C 2.296 178.385 176.094 -0.008 0.000 1.051 1819 V CA 2.237 64.520 62.300 -0.029 0.000 1.018 1819 V CB -1.018 30.784 31.823 -0.035 0.000 0.641 1819 V HN 0.646 nan 8.190 nan 0.000 0.445 1820 F N 1.299 121.179 119.950 -0.117 0.000 2.115 1820 F HA -0.258 4.269 4.527 0.000 0.000 0.300 1820 F C 2.298 178.051 175.800 -0.078 0.000 1.092 1820 F CA 2.046 59.983 58.000 -0.104 0.000 1.245 1820 F CB -0.358 38.565 39.000 -0.128 0.000 0.995 1820 F HN 0.057 nan 8.300 nan 0.000 0.481 1821 K N -0.171 120.077 120.400 -0.254 0.000 2.217 1821 K HA -0.098 4.223 4.320 0.001 0.000 0.202 1821 K C 2.252 178.702 176.600 -0.250 0.000 1.051 1821 K CA 1.281 57.377 56.287 -0.319 0.000 0.952 1821 K CB -0.265 32.156 32.500 -0.131 0.000 0.736 1821 K HN 0.422 nan 8.250 nan 0.000 0.453 1822 S N 0.457 116.055 115.700 -0.171 0.000 2.489 1822 S HA 0.017 4.487 4.470 0.001 0.000 0.228 1822 S C 1.034 175.549 174.600 -0.143 0.000 0.995 1822 S CA 0.069 58.193 58.200 -0.126 0.000 0.934 1822 S CB -0.306 62.844 63.200 -0.083 0.000 0.771 1822 S HN 0.052 nan 8.310 nan 0.000 0.522 1835 K N 0.561 120.873 120.400 -0.147 0.000 2.283 1835 K HA -0.124 4.196 4.320 0.001 0.000 0.202 1835 K C 1.073 177.662 176.600 -0.019 0.000 1.048 1835 K CA 1.140 57.370 56.287 -0.095 0.000 0.948 1835 K CB 0.325 32.791 32.500 -0.056 0.000 0.742 1835 K HN 0.272 nan 8.250 nan 0.000 0.458 1836 D N 0.924 121.306 120.400 -0.029 0.000 2.133 1836 D HA -0.137 4.503 4.640 0.001 0.000 0.195 1836 D C 0.506 176.794 176.300 -0.019 0.000 0.997 1836 D CA 1.063 55.075 54.000 0.020 0.000 0.840 1836 D CB 0.027 40.812 40.800 -0.024 0.000 0.947 1836 D HN 0.231 nan 8.370 nan 0.000 0.452 1837 I N 1.422 121.942 120.570 -0.084 0.000 2.291 1837 I HA 0.100 4.271 4.170 0.001 0.000 0.292 1837 I C 0.430 176.486 176.117 -0.100 0.000 1.064 1837 I CA -0.254 60.979 61.300 -0.112 0.000 1.269 1837 I CB 0.743 38.675 38.000 -0.113 0.000 1.418 1837 I HN -0.165 nan 8.210 nan 0.000 0.485 1838 E N 7.318 127.456 120.200 -0.104 0.000 2.166 1838 E HA 0.430 4.780 4.350 0.001 0.000 0.275 1838 E C -1.022 175.546 176.600 -0.053 0.000 0.941 1838 E CA -0.795 55.582 56.400 -0.038 0.000 0.784 1838 E CB 1.264 30.998 29.700 0.057 0.000 1.115 1838 E HN 0.375 nan 8.360 nan 0.000 0.399 1839 I N 5.278 125.832 120.570 -0.027 0.000 2.336 1839 I HA 0.208 4.378 4.170 0.001 0.000 0.292 1839 I C 0.003 176.079 176.117 -0.069 0.000 0.991 1839 I CA -0.908 60.363 61.300 -0.048 0.000 1.227 1839 I CB 0.868 38.847 38.000 -0.036 0.000 1.366 1839 I HN 0.360 nan 8.210 nan 0.000 0.466 1840 V N 7.294 127.153 119.914 -0.091 0.000 2.409 1840 V HA 0.764 4.884 4.120 0.001 0.000 0.291 1840 V C -0.602 175.387 176.094 -0.175 0.000 1.020 1840 V CA -0.401 61.834 62.300 -0.110 0.000 0.848 1840 V CB 1.431 33.224 31.823 -0.050 0.000 0.990 1840 V HN 0.905 nan 8.190 nan 0.000 0.430 1841 R N 3.594 123.911 120.500 -0.305 0.000 2.740 1841 R HA 0.886 5.226 4.340 0.001 0.000 0.273 1841 R C -0.455 175.704 176.300 -0.234 0.000 0.998 1841 R CA -0.272 55.608 56.100 -0.366 0.000 0.900 1841 R CB 2.114 32.013 30.300 -0.669 0.000 1.223 1841 R HN 0.866 nan 8.270 nan 0.000 0.466 1847 P HA 0.700 nan 4.420 nan 0.000 0.296 1847 P C -0.904 176.359 177.300 -0.062 0.000 1.301 1847 P CA -0.199 62.851 63.100 -0.084 0.000 0.862 1847 P CB 1.878 33.535 31.700 -0.071 0.000 1.046 1848 A N 2.205 124.984 122.820 -0.068 0.000 2.355 1848 A HA 0.657 4.978 4.320 0.001 0.000 0.324 1848 A C -0.720 176.828 177.584 -0.060 0.000 1.117 1848 A CA -0.708 51.297 52.037 -0.054 0.000 0.785 1848 A CB 1.050 20.023 19.000 -0.045 0.000 1.254 1848 A HN 0.327 nan 8.150 nan 0.000 0.453 1849 V N 1.784 121.661 119.914 -0.060 0.000 2.439 1849 V HA 0.417 4.537 4.120 0.001 0.000 0.282 1849 V C -0.089 175.948 176.094 -0.096 0.000 1.039 1849 V CA -0.274 61.980 62.300 -0.076 0.000 0.913 1849 V CB 1.103 32.884 31.823 -0.071 0.000 0.983 1849 V HN 0.918 nan 8.190 nan 0.000 0.460 1850 E N 4.729 124.843 120.200 -0.143 0.000 2.244 1850 E HA 0.494 4.844 4.350 0.001 0.000 0.260 1850 E C -1.275 175.050 176.600 -0.459 0.000 0.884 1850 E CA -0.531 55.733 56.400 -0.227 0.000 0.777 1850 E CB 2.224 31.828 29.700 -0.160 0.000 1.197 1850 E HN 0.535 nan 8.360 nan 0.000 0.416 1851 L N 2.963 123.952 121.223 -0.390 0.000 2.379 1851 L HA 0.513 4.853 4.340 0.001 0.000 0.269 1851 L C -0.051 176.531 176.870 -0.481 0.000 1.084 1851 L CA -0.395 54.218 54.840 -0.379 0.000 0.802 1851 L CB 0.666 42.631 42.059 -0.157 0.000 1.175 1851 L HN 0.573 nan 8.230 nan 0.000 0.448 1852 H N -0.378 118.683 119.070 -0.016 0.000 2.977 1852 H HA 0.547 5.103 4.556 0.000 0.000 0.350 1852 H C 0.447 175.765 175.328 -0.015 0.000 1.238 1852 H CA -0.161 55.878 56.048 -0.015 0.000 1.124 1852 H CB 1.666 31.418 29.762 -0.018 0.000 1.866 1852 H HN 0.768 nan 8.280 nan 0.000 0.550 1853 G N 0.840 109.718 108.800 0.130 0.000 2.614 1853 G HA2 -0.436 3.524 3.960 0.001 0.000 0.303 1853 G HA3 -0.436 3.524 3.960 0.001 0.000 0.303 1853 G C 0.926 175.848 174.900 0.038 0.000 1.270 1853 G CA 0.717 45.853 45.100 0.060 0.000 0.988 1853 G HN 0.706 nan 8.290 nan 0.000 0.551 1854 N N 1.036 119.749 118.700 0.023 0.000 2.104 1854 N HA -0.125 4.616 4.740 0.001 0.000 0.190 1854 N C 2.701 178.227 175.510 0.026 0.000 1.024 1854 N CA 2.283 55.345 53.050 0.019 0.000 0.853 1854 N CB -0.735 37.758 38.487 0.010 0.000 1.008 1854 N HN 0.912 nan 8.380 nan 0.000 0.424 1855 A N 1.666 124.500 122.820 0.022 0.000 1.903 1855 A HA -0.245 4.076 4.320 0.001 0.000 0.219 1855 A C 2.233 179.827 177.584 0.015 0.000 1.191 1855 A CA 1.893 53.947 52.037 0.028 0.000 0.638 1855 A CB -0.610 18.390 19.000 0.000 0.000 0.823 1855 A HN 0.323 nan 8.150 nan 0.000 0.451 1856 K N -0.371 120.034 120.400 0.008 0.000 2.057 1856 K HA -0.147 4.173 4.320 0.001 0.000 0.206 1856 K C 2.082 178.686 176.600 0.006 0.000 1.050 1856 K CA 1.592 57.879 56.287 -0.001 0.000 0.935 1856 K CB -0.165 32.344 32.500 0.014 0.000 0.715 1856 K HN 0.504 nan 8.250 nan 0.000 0.439 1857 K N 0.167 120.576 120.400 0.015 0.000 2.002 1857 K HA -0.110 4.210 4.320 0.001 0.000 0.209 1857 K C 2.153 178.759 176.600 0.010 0.000 1.048 1857 K CA 1.442 57.736 56.287 0.012 0.000 0.930 1857 K CB -0.243 32.266 32.500 0.015 0.000 0.714 1857 K HN 0.159 nan 8.250 nan 0.000 0.438 1858 A N 1.331 124.162 122.820 0.018 0.000 2.076 1858 A HA -0.111 4.210 4.320 0.001 0.000 0.220 1858 A C 2.270 179.858 177.584 0.006 0.000 1.160 1858 A CA 1.802 53.850 52.037 0.018 0.000 0.653 1858 A CB -0.605 18.419 19.000 0.041 0.000 0.801 1858 A HN 0.369 nan 8.150 nan 0.000 0.455 1859 A N -0.079 122.742 122.820 0.002 0.000 1.874 1859 A HA -0.065 4.255 4.320 0.001 0.000 0.214 1859 A C 1.883 179.459 177.584 -0.014 0.000 1.189 1859 A CA 1.372 53.402 52.037 -0.012 0.000 0.615 1859 A CB -0.422 18.568 19.000 -0.017 0.000 0.830 1859 A HN 0.576 nan 8.150 nan 0.000 0.443 1860 E N -0.338 119.857 120.200 -0.009 0.000 2.106 1860 E HA -0.184 4.166 4.350 0.001 0.000 0.192 1860 E C 1.858 178.453 176.600 -0.008 0.000 0.984 1860 E CA 1.070 57.465 56.400 -0.008 0.000 0.806 1860 E CB -0.119 29.579 29.700 -0.004 0.000 0.750 1860 E HN 0.751 nan 8.360 nan 0.000 0.458 1861 E N 0.042 120.239 120.200 -0.005 0.000 2.472 1861 E HA -0.088 4.262 4.350 0.001 0.000 0.200 1861 E C 1.186 177.780 176.600 -0.009 0.000 1.046 1861 E CA 0.574 56.971 56.400 -0.004 0.000 0.871 1861 E CB 0.145 29.845 29.700 0.001 0.000 0.806 1861 E HN 0.216 nan 8.360 nan 0.000 0.533 1862 A N -0.575 122.237 122.820 -0.014 0.000 2.382 1862 A HA 0.379 4.699 4.320 0.001 0.000 0.228 1862 A C 1.451 179.022 177.584 -0.022 0.000 1.217 1862 A CA 0.609 52.634 52.037 -0.021 0.000 0.923 1862 A CB 0.426 19.408 19.000 -0.030 0.000 0.979 1862 A HN 0.314 nan 8.150 nan 0.000 0.515 1863 G N -0.811 107.978 108.800 -0.018 0.000 2.132 1863 G HA2 -0.184 3.776 3.960 0.001 0.000 0.234 1863 G HA3 -0.184 3.776 3.960 0.001 0.000 0.234 1863 G C 0.132 175.020 174.900 -0.021 0.000 0.989 1863 G CA 0.078 45.167 45.100 -0.018 0.000 0.676 1863 G HN 0.807 nan 8.290 nan 0.000 0.522 1864 V N 1.887 121.786 119.914 -0.024 0.000 2.446 1864 V HA 0.398 4.518 4.120 0.001 0.000 0.276 1864 V C 1.795 177.874 176.094 -0.025 0.000 1.030 1864 V CA 1.208 63.491 62.300 -0.028 0.000 1.033 1864 V CB 0.903 32.705 31.823 -0.035 0.000 0.993 1864 V HN 0.730 nan 8.190 nan 0.000 0.477 1865 T N -0.042 114.498 114.554 -0.024 0.000 3.037 1865 T HA 0.162 4.513 4.350 0.001 0.000 0.251 1865 T C 0.264 174.950 174.700 -0.024 0.000 1.079 1865 T CA 0.312 62.400 62.100 -0.021 0.000 1.067 1865 T CB 0.257 69.114 68.868 -0.018 0.000 0.948 1865 T HN 0.587 nan 8.240 nan 0.000 0.496 1866 D N -0.439 119.945 120.400 -0.028 0.000 2.706 1866 D HA 0.472 5.112 4.640 0.001 0.000 0.225 1866 D C -1.848 174.431 176.300 -0.034 0.000 1.241 1866 D CA -0.470 53.512 54.000 -0.030 0.000 0.784 1866 D CB 2.232 43.017 40.800 -0.025 0.000 1.521 1866 D HN 0.039 nan 8.370 nan 0.000 0.461 1867 V N 3.407 123.298 119.914 -0.038 0.000 2.531 1867 V HA 0.576 4.696 4.120 0.001 0.000 0.301 1867 V C -0.303 175.768 176.094 -0.038 0.000 1.034 1867 V CA -0.832 61.444 62.300 -0.041 0.000 0.865 1867 V CB 1.817 33.612 31.823 -0.047 0.000 0.995 1867 V HN 0.369 nan 8.190 nan 0.000 0.424 1868 K N 2.803 123.183 120.400 -0.034 0.000 2.203 1868 K HA 0.836 5.157 4.320 0.001 0.000 0.251 1868 K C -1.144 175.438 176.600 -0.029 0.000 0.944 1868 K CA -0.762 55.507 56.287 -0.030 0.000 0.829 1868 K CB 2.992 35.477 32.500 -0.024 0.000 1.125 1868 K HN 0.430 nan 8.250 nan 0.000 0.430 1869 V N 0.102 120.000 119.914 -0.027 0.000 2.888 1869 V HA 0.509 4.630 4.120 0.001 0.000 0.309 1869 V C -1.207 174.878 176.094 -0.014 0.000 1.114 1869 V CA -0.427 61.861 62.300 -0.021 0.000 0.940 1869 V CB 2.335 34.142 31.823 -0.026 0.000 1.021 1869 V HN 0.855 nan 8.190 nan 0.000 0.426 1870 S N 5.198 120.895 115.700 -0.004 0.000 2.542 1870 S HA 0.844 5.315 4.470 0.001 0.000 0.293 1870 S C -1.144 173.469 174.600 0.021 0.000 1.089 1870 S CA -0.579 57.624 58.200 0.005 0.000 0.961 1870 S CB 1.392 64.595 63.200 0.004 0.000 1.062 1870 S HN 0.594 nan 8.310 nan 0.000 0.483 1871 I N 2.008 122.599 120.570 0.035 0.000 2.730 1871 I HA 0.624 4.795 4.170 0.001 0.000 0.298 1871 I C -0.354 175.807 176.117 0.074 0.000 1.089 1871 I CA -0.543 60.797 61.300 0.067 0.000 1.041 1871 I CB 2.326 40.380 38.000 0.089 0.000 1.235 1871 I HN 0.555 nan 8.210 nan 0.000 0.423 1872 S N 2.456 118.212 115.700 0.095 0.000 2.570 1872 S HA 0.734 5.204 4.470 0.001 0.000 0.270 1872 S C -1.647 173.034 174.600 0.136 0.000 1.149 1872 S CA -0.530 57.706 58.200 0.060 0.000 0.837 1872 S CB 1.390 64.599 63.200 0.014 0.000 1.124 1872 S HN 0.856 nan 8.310 nan 0.000 0.465 1873 H N -0.103 119.001 119.070 0.056 0.000 3.017 1873 H HA 0.810 5.366 4.556 0.001 0.000 0.346 1873 H C -1.101 174.254 175.328 0.045 0.000 1.286 1873 H CA -0.756 55.327 56.048 0.057 0.000 1.120 1873 H CB 0.910 30.714 29.762 0.071 0.000 1.860 1873 H HN 0.547 nan 8.280 nan 0.000 0.542 1874 D N -0.404 120.090 120.400 0.156 0.000 2.831 1874 D HA 0.174 4.815 4.640 0.001 0.000 0.240 1874 D C 0.166 176.583 176.300 0.195 0.000 1.183 1874 D CA -0.562 53.501 54.000 0.106 0.000 1.079 1874 D CB 0.008 40.837 40.800 0.049 0.000 1.262 1874 D HN 0.461 nan 8.370 nan 0.000 0.634 1875 D N -1.019 119.450 120.400 0.114 0.000 2.219 1875 D HA 0.020 4.660 4.640 0.001 0.000 0.205 1875 D C 1.804 178.151 176.300 0.079 0.000 0.970 1875 D CA 0.759 54.815 54.000 0.095 0.000 0.851 1875 D CB 0.148 40.984 40.800 0.059 0.000 0.943 1875 D HN 0.273 nan 8.370 nan 0.000 0.488 1876 L N -0.676 120.593 121.223 0.077 0.000 2.286 1876 L HA 0.105 4.446 4.340 0.001 0.000 0.203 1876 L C 0.944 177.857 176.870 0.071 0.000 1.068 1876 L CA 0.328 55.205 54.840 0.061 0.000 0.811 1876 L CB 0.190 42.279 42.059 0.051 0.000 0.989 1876 L HN 0.016 nan 8.230 nan 0.000 0.467 1877 Q N -1.190 118.668 119.800 0.097 0.000 2.633 1877 Q HA 0.675 5.015 4.340 0.001 0.000 0.289 1877 Q C -1.713 174.378 176.000 0.150 0.000 0.940 1877 Q CA -0.924 54.942 55.803 0.106 0.000 0.785 1877 Q CB 2.190 30.980 28.738 0.087 0.000 1.467 1877 Q HN -0.073 nan 8.270 nan 0.000 0.401 1878 A N 0.929 123.843 122.820 0.156 0.000 2.337 1878 A HA 0.836 5.156 4.320 0.001 0.000 0.331 1878 A C -0.921 176.751 177.584 0.147 0.000 1.137 1878 A CA -0.629 51.522 52.037 0.191 0.000 0.807 1878 A CB 1.881 21.002 19.000 0.201 0.000 1.250 1878 A HN 0.469 nan 8.150 nan 0.000 0.468 1879 V N 0.081 120.073 119.914 0.131 0.000 2.789 1879 V HA 0.834 4.955 4.120 0.001 0.000 0.311 1879 V C 0.036 176.180 176.094 0.084 0.000 1.073 1879 V CA -0.201 62.155 62.300 0.094 0.000 0.921 1879 V CB 1.704 33.568 31.823 0.069 0.000 1.009 1879 V HN 1.508 nan 8.190 nan 0.000 0.426 1880 A N 3.074 125.932 122.820 0.064 0.000 2.449 1880 A HA 0.941 5.262 4.320 0.001 0.000 0.302 1880 A C -1.410 176.188 177.584 0.023 0.000 1.048 1880 A CA -0.595 51.469 52.037 0.045 0.000 0.708 1880 A CB 2.115 21.142 19.000 0.045 0.000 1.274 1880 A HN 0.746 nan 8.150 nan 0.000 0.410 1881 V N 0.845 120.766 119.914 0.013 0.000 2.588 1881 V HA 0.810 4.930 4.120 0.001 0.000 0.304 1881 V C 0.208 176.296 176.094 -0.009 0.000 1.042 1881 V CA -0.170 62.130 62.300 0.001 0.000 0.877 1881 V CB 1.606 33.430 31.823 0.002 0.000 0.996 1881 V HN 1.473 nan 8.190 nan 0.000 0.425 1882 A N 3.881 126.690 122.820 -0.019 0.000 2.386 1882 A HA 0.959 5.279 4.320 0.001 0.000 0.311 1882 A C -0.762 176.804 177.584 -0.031 0.000 1.068 1882 A CA -0.647 51.374 52.037 -0.027 0.000 0.743 1882 A CB 2.033 21.012 19.000 -0.034 0.000 1.258 1882 A HN 1.478 nan 8.150 nan 0.000 0.429 1883 V N 0.407 120.303 119.914 -0.031 0.000 2.540 1883 V HA 0.877 4.998 4.120 0.001 0.000 0.302 1883 V C -0.066 176.006 176.094 -0.036 0.000 1.035 1883 V CA -0.205 62.076 62.300 -0.032 0.000 0.873 1883 V CB 1.013 32.820 31.823 -0.026 0.000 0.992 1883 V HN 1.282 nan 8.190 nan 0.000 0.428 1884 S N 2.743 118.419 115.700 -0.041 0.000 2.578 1884 S HA 0.817 5.288 4.470 0.001 0.000 0.301 1884 S C -0.156 174.423 174.600 -0.036 0.000 1.091 1884 S CA -0.565 57.610 58.200 -0.042 0.000 1.032 1884 S CB 1.840 65.009 63.200 -0.052 0.000 1.064 1884 S HN 0.922 nan 8.310 nan 0.000 0.508 1885 T N 2.307 116.842 114.554 -0.032 0.000 2.912 1885 T HA 0.645 4.995 4.350 0.001 0.000 0.288 1885 T C -0.589 174.095 174.700 -0.027 0.000 1.030 1885 T CA -0.840 61.244 62.100 -0.027 0.000 1.020 1885 T CB 1.251 70.105 68.868 -0.024 0.000 1.056 1885 T HN 0.724 nan 8.240 nan 0.000 0.480 1886 K N 0.000 120.386 120.400 -0.024 0.000 2.780 1886 K HA 0.000 4.320 4.320 0.001 0.000 0.191 1886 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 1886 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 1886 K HN 0.000 nan 8.250 nan 0.000 0.543