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_E DATA FIRST_RESID 1767 DATA SEQUENCE GGVGVDVELI TSINVENDTF IERNFTPQEI EYCSAQPSVQ SSFAGTWSAK DATA SEQUENCE EAVFKSLXXX XXXXXXXLKD IEIVRXXXXA PAVELHGNAK KAAEEAGVTD DATA SEQUENCE VKVSISHDDL QAVAVAVSTK 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 1767 G HA2 0.000 nan 3.960 nan 0.000 0.244 1767 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1767 G C 0.000 174.874 174.900 -0.043 0.000 0.946 1767 G CA 0.000 45.080 45.100 -0.033 0.000 0.502 1768 G N -1.664 107.109 108.800 -0.046 0.000 2.405 1768 G HA2 0.612 4.573 3.960 0.001 0.000 0.312 1768 G HA3 0.612 4.573 3.960 0.001 0.000 0.312 1768 G C -1.921 172.945 174.900 -0.056 0.000 1.579 1768 G CA 0.341 45.405 45.100 -0.059 0.000 0.933 1768 G HN 1.716 nan 8.290 nan 0.000 0.628 1769 V N 1.321 121.199 119.914 -0.060 0.000 2.789 1769 V HA 1.004 5.125 4.120 0.001 0.000 0.311 1769 V C 0.106 176.163 176.094 -0.061 0.000 1.073 1769 V CA 0.333 62.602 62.300 -0.052 0.000 0.921 1769 V CB 2.176 33.977 31.823 -0.037 0.000 1.009 1769 V HN 1.696 nan 8.190 nan 0.000 0.426 1770 G N 3.402 112.170 108.800 -0.054 0.000 2.682 1770 G HA2 0.656 4.617 3.960 0.001 0.000 0.300 1770 G HA3 0.656 4.617 3.960 0.001 0.000 0.300 1770 G C -1.940 172.943 174.900 -0.030 0.000 1.391 1770 G CA -0.425 44.643 45.100 -0.054 0.000 0.990 1770 G HN 1.125 nan 8.290 nan 0.000 0.501 1771 V N 0.835 120.738 119.914 -0.017 0.000 2.789 1771 V HA 0.819 4.940 4.120 0.001 0.000 0.311 1771 V C -1.760 174.341 176.094 0.012 0.000 1.073 1771 V CA -0.754 61.546 62.300 0.000 0.000 0.921 1771 V CB 2.411 34.238 31.823 0.006 0.000 1.009 1771 V HN 0.877 nan 8.190 nan 0.000 0.426 1772 D N 3.112 123.527 120.400 0.025 0.000 2.934 1772 D HA 0.594 5.235 4.640 0.001 0.000 0.230 1772 D C -1.806 174.540 176.300 0.076 0.000 1.204 1772 D CA -0.190 53.838 54.000 0.046 0.000 0.873 1772 D CB 2.377 43.191 40.800 0.024 0.000 1.645 1772 D HN 0.522 nan 8.370 nan 0.000 0.502 1773 V N 3.227 123.197 119.914 0.093 0.000 2.604 1773 V HA 0.654 4.775 4.120 0.001 0.000 0.305 1773 V C -1.364 174.812 176.094 0.137 0.000 1.043 1773 V CA -0.284 62.078 62.300 0.105 0.000 0.888 1773 V CB 1.739 33.609 31.823 0.078 0.000 0.995 1773 V HN 0.559 nan 8.190 nan 0.000 0.429 1774 E N 4.489 124.782 120.200 0.155 0.000 2.340 1774 E HA 0.406 4.757 4.350 0.001 0.000 0.273 1774 E C -1.334 175.338 176.600 0.120 0.000 0.891 1774 E CA -0.833 55.668 56.400 0.170 0.000 0.757 1774 E CB 2.714 32.572 29.700 0.264 0.000 1.231 1774 E HN 0.549 nan 8.360 nan 0.000 0.439 1775 L N 2.948 124.222 121.223 0.085 0.000 2.426 1775 L HA 0.071 4.412 4.340 0.001 0.000 0.271 1775 L C 1.557 178.456 176.870 0.048 0.000 1.169 1775 L CA 0.101 54.975 54.840 0.056 0.000 0.836 1775 L CB 0.348 42.425 42.059 0.031 0.000 1.112 1775 L HN 0.592 nan 8.230 nan 0.000 0.465 1776 I N 1.642 122.237 120.570 0.041 0.000 2.264 1776 I HA -0.237 3.934 4.170 0.001 0.000 0.248 1776 I C 1.971 178.087 176.117 -0.001 0.000 1.111 1776 I CA 1.800 63.114 61.300 0.024 0.000 1.382 1776 I CB -1.501 36.505 38.000 0.011 0.000 1.060 1776 I HN 0.850 nan 8.210 nan 0.000 0.418 1777 T N -2.094 112.452 114.554 -0.013 0.000 3.148 1777 T HA -0.001 4.350 4.350 0.001 0.000 0.253 1777 T C 1.739 176.394 174.700 -0.075 0.000 1.134 1777 T CA 0.700 62.775 62.100 -0.041 0.000 1.051 1777 T CB -0.456 68.392 68.868 -0.034 0.000 0.959 1777 T HN 0.413 nan 8.240 nan 0.000 0.525 1778 S N 0.811 116.467 115.700 -0.073 0.000 2.481 1778 S HA 0.154 4.625 4.470 0.001 0.000 0.231 1778 S C 0.809 175.263 174.600 -0.244 0.000 0.996 1778 S CA -0.261 57.857 58.200 -0.136 0.000 0.942 1778 S CB -0.476 62.671 63.200 -0.088 0.000 0.768 1778 S HN 0.445 nan 8.310 nan 0.000 0.520 1779 I N 3.693 124.159 120.570 -0.175 0.000 2.297 1779 I HA 0.325 4.496 4.170 0.001 0.000 0.291 1779 I C -0.169 175.824 176.117 -0.208 0.000 1.033 1779 I CA -0.407 60.766 61.300 -0.213 0.000 1.253 1779 I CB 0.633 38.603 38.000 -0.051 0.000 1.396 1779 I HN 0.223 nan 8.210 nan 0.000 0.476 1780 N N 6.561 125.093 118.700 -0.281 0.000 2.437 1780 N HA 0.135 4.876 4.740 0.001 0.000 0.243 1780 N C 0.729 176.106 175.510 -0.221 0.000 1.041 1780 N CA -0.166 52.755 53.050 -0.216 0.000 0.940 1780 N CB 1.422 39.781 38.487 -0.214 0.000 1.133 1780 N HN 0.337 nan 8.380 nan 0.000 0.506 1781 V N 3.513 123.303 119.914 -0.206 0.000 2.548 1781 V HA -0.135 3.986 4.120 0.001 0.000 0.249 1781 V C 1.959 177.936 176.094 -0.195 0.000 1.055 1781 V CA 1.340 63.478 62.300 -0.270 0.000 1.065 1781 V CB -0.580 31.129 31.823 -0.190 0.000 0.681 1781 V HN 0.690 nan 8.190 nan 0.000 0.462 1782 E N 0.454 120.576 120.200 -0.131 0.000 2.114 1782 E HA -0.238 4.112 4.350 0.001 0.000 0.199 1782 E C 1.272 177.820 176.600 -0.088 0.000 1.008 1782 E CA 1.045 57.389 56.400 -0.094 0.000 0.810 1782 E CB -0.204 29.450 29.700 -0.077 0.000 0.739 1782 E HN 0.492 nan 8.360 nan 0.000 0.456 1783 N N 1.685 120.326 118.700 -0.098 0.000 2.454 1783 N HA -0.080 4.660 4.740 0.001 0.000 0.285 1783 N C -0.278 175.223 175.510 -0.015 0.000 1.233 1783 N CA 0.249 53.268 53.050 -0.052 0.000 1.036 1783 N CB 0.271 38.718 38.487 -0.067 0.000 1.423 1783 N HN 0.028 nan 8.380 nan 0.000 0.495 1784 D N 1.158 121.545 120.400 -0.021 0.000 2.178 1784 D HA -0.116 4.525 4.640 0.001 0.000 0.201 1784 D C 1.191 177.506 176.300 0.025 0.000 0.980 1784 D CA 1.308 55.302 54.000 -0.011 0.000 0.842 1784 D CB 0.131 40.925 40.800 -0.010 0.000 0.948 1784 D HN 0.490 nan 8.370 nan 0.000 0.472 1785 T N 0.220 114.800 114.554 0.044 0.000 2.674 1785 T HA -0.159 4.192 4.350 0.001 0.000 0.265 1785 T C 1.742 176.499 174.700 0.095 0.000 1.039 1785 T CA 0.852 62.988 62.100 0.060 0.000 1.150 1785 T CB -0.494 68.409 68.868 0.057 0.000 0.864 1785 T HN 0.173 nan 8.240 nan 0.000 0.427 1786 F N 1.782 121.717 119.950 -0.025 0.000 2.113 1786 F HA -0.043 4.482 4.527 -0.003 0.000 0.297 1786 F C 1.943 177.791 175.800 0.080 0.000 1.103 1786 F CA 0.890 58.882 58.000 -0.013 0.000 1.248 1786 F CB -0.333 38.614 39.000 -0.087 0.000 0.999 1786 F HN -0.027 nan 8.300 nan 0.000 0.475 1787 I N 0.966 121.582 120.570 0.077 0.000 2.099 1787 I HA -0.295 3.876 4.170 0.001 0.000 0.239 1787 I C 2.559 178.785 176.117 0.181 0.000 1.066 1787 I CA 1.804 63.137 61.300 0.056 0.000 1.324 1787 I CB -1.574 36.321 38.000 -0.176 0.000 1.037 1787 I HN 0.311 nan 8.210 nan 0.000 0.401 1788 E N 1.224 121.474 120.200 0.083 0.000 2.160 1788 E HA -0.260 4.091 4.350 0.001 0.000 0.195 1788 E C 2.303 178.941 176.600 0.063 0.000 0.991 1788 E CA 1.075 57.528 56.400 0.088 0.000 0.810 1788 E CB -0.129 29.602 29.700 0.051 0.000 0.742 1788 E HN 0.387 nan 8.360 nan 0.000 0.466 1789 R N -0.222 120.282 120.500 0.008 0.000 2.236 1789 R HA -0.004 4.337 4.340 0.001 0.000 0.208 1789 R C 1.067 177.314 176.300 -0.089 0.000 1.036 1789 R CA 0.851 56.930 56.100 -0.035 0.000 1.001 1789 R CB 0.153 30.427 30.300 -0.042 0.000 0.896 1789 R HN 0.100 nan 8.270 nan 0.000 0.464 1790 N N -1.049 117.572 118.700 -0.131 0.000 2.168 1790 N HA 0.077 4.818 4.740 0.001 0.000 0.216 1790 N C -1.012 174.253 175.510 -0.408 0.000 1.259 1790 N CA 0.150 53.023 53.050 -0.297 0.000 0.902 1790 N CB 0.832 39.008 38.487 -0.517 0.000 1.079 1790 N HN -0.051 nan 8.380 nan 0.000 0.507 1791 F N 1.268 121.240 119.950 0.036 0.000 2.520 1791 F HA 0.269 4.795 4.527 -0.001 0.000 0.322 1791 F C 1.021 176.870 175.800 0.082 0.000 1.103 1791 F CA -1.073 56.993 58.000 0.110 0.000 0.926 1791 F CB 1.391 40.533 39.000 0.237 0.000 1.154 1791 F HN -0.237 nan 8.300 nan 0.000 0.453 1792 T N -0.106 114.583 114.554 0.225 0.000 2.856 1792 T HA 0.147 4.498 4.350 0.001 0.000 0.306 1792 T C -1.947 172.855 174.700 0.170 0.000 1.062 1792 T CA -1.367 60.827 62.100 0.156 0.000 1.083 1792 T CB 1.106 70.049 68.868 0.125 0.000 0.984 1792 T HN 0.316 nan 8.240 nan 0.000 0.542 1793 P HA -0.160 nan 4.420 nan 0.000 0.218 1793 P C 1.635 178.996 177.300 0.101 0.000 1.146 1793 P CA 1.431 64.592 63.100 0.102 0.000 0.813 1793 P CB 0.005 31.745 31.700 0.066 0.000 0.778 1794 Q N 0.026 119.885 119.800 0.098 0.000 2.137 1794 Q HA -0.113 4.228 4.340 0.001 0.000 0.198 1794 Q C 1.914 177.983 176.000 0.114 0.000 0.960 1794 Q CA 1.537 57.395 55.803 0.092 0.000 0.847 1794 Q CB -1.097 27.685 28.738 0.073 0.000 0.915 1794 Q HN 0.183 nan 8.270 nan 0.000 0.448 1795 E N 0.613 120.895 120.200 0.137 0.000 2.038 1795 E HA -0.169 4.182 4.350 0.001 0.000 0.195 1795 E C 2.025 178.672 176.600 0.079 0.000 1.000 1795 E CA 1.649 58.144 56.400 0.157 0.000 0.803 1795 E CB -0.237 29.645 29.700 0.303 0.000 0.750 1795 E HN 0.455 nan 8.360 nan 0.000 0.448 1796 I N 1.036 121.683 120.570 0.128 0.000 2.208 1796 I HA -0.308 3.863 4.170 0.001 0.000 0.245 1796 I C 2.646 178.786 176.117 0.038 0.000 1.097 1796 I CA 1.347 62.710 61.300 0.105 0.000 1.363 1796 I CB -0.251 37.882 38.000 0.223 0.000 1.051 1796 I HN 0.181 nan 8.210 nan 0.000 0.413 1797 E N 0.321 120.560 120.200 0.064 0.000 2.106 1797 E HA -0.283 4.068 4.350 0.001 0.000 0.192 1797 E C 2.254 178.863 176.600 0.016 0.000 0.984 1797 E CA 1.138 57.565 56.400 0.044 0.000 0.806 1797 E CB -0.182 29.554 29.700 0.060 0.000 0.750 1797 E HN 0.529 nan 8.360 nan 0.000 0.458 1798 Y N 0.527 120.780 120.300 -0.080 0.000 2.163 1798 Y HA -0.254 4.297 4.550 0.001 0.000 0.288 1798 Y C 2.272 178.074 175.900 -0.163 0.000 1.136 1798 Y CA 1.862 59.904 58.100 -0.095 0.000 1.147 1798 Y CB -0.541 37.871 38.460 -0.080 0.000 0.987 1798 Y HN 0.176 nan 8.280 nan 0.000 0.509 1799 C N -0.307 118.842 119.300 -0.251 0.000 2.429 1799 C HA -0.143 4.317 4.460 0.001 0.000 0.277 1799 C C 2.863 177.647 174.990 -0.344 0.000 1.262 1799 C CA 1.547 60.264 59.018 -0.503 0.000 1.733 1799 C CB -1.331 25.595 27.740 -1.357 0.000 2.010 1799 C HN 0.633 nan 8.230 nan 0.000 0.483 1800 S N 1.047 116.630 115.700 -0.195 0.000 2.419 1800 S HA -0.085 4.386 4.470 0.001 0.000 0.233 1800 S C 1.852 176.393 174.600 -0.098 0.000 1.016 1800 S CA 1.239 59.409 58.200 -0.050 0.000 0.974 1800 S CB -0.301 62.911 63.200 0.020 0.000 0.786 1800 S HN 0.742 nan 8.310 nan 0.000 0.492 1801 A N 0.612 123.325 122.820 -0.178 0.000 2.251 1801 A HA 0.167 4.487 4.320 0.001 0.000 0.209 1801 A C 0.783 178.238 177.584 -0.215 0.000 1.187 1801 A CA 0.067 52.000 52.037 -0.175 0.000 0.823 1801 A CB 0.097 18.991 19.000 -0.176 0.000 0.846 1801 A HN 0.263 nan 8.150 nan 0.000 0.486 1802 Q N -0.496 119.155 119.800 -0.249 0.000 2.221 1802 Q HA 0.300 4.641 4.340 0.001 0.000 0.242 1802 Q C -1.743 174.194 176.000 -0.105 0.000 0.940 1802 Q CA -2.209 53.465 55.803 -0.214 0.000 0.896 1802 Q CB 0.241 28.825 28.738 -0.257 0.000 1.226 1802 Q HN 0.067 nan 8.270 nan 0.000 0.463 1803 P HA -0.107 nan 4.420 nan 0.000 0.216 1803 P C 0.182 177.473 177.300 -0.016 0.000 1.153 1803 P CA 1.238 64.322 63.100 -0.026 0.000 0.858 1803 P CB 0.337 32.036 31.700 -0.002 0.000 0.789 1804 S N -1.102 114.589 115.700 -0.016 0.000 2.601 1804 S HA 0.258 4.729 4.470 0.001 0.000 0.312 1804 S C 0.962 175.542 174.600 -0.033 0.000 1.107 1804 S CA -0.659 57.530 58.200 -0.019 0.000 1.129 1804 S CB 0.126 63.315 63.200 -0.018 0.000 0.982 1804 S HN -0.275 nan 8.310 nan 0.000 0.469 1805 V N 5.319 125.230 119.914 -0.004 0.000 2.343 1805 V HA -0.167 3.954 4.120 0.001 0.000 0.247 1805 V C 2.694 178.875 176.094 0.145 0.000 1.051 1805 V CA 2.196 64.524 62.300 0.047 0.000 1.036 1805 V CB -0.710 31.170 31.823 0.094 0.000 0.654 1805 V HN 0.900 nan 8.190 nan 0.000 0.451 1806 Q N -0.096 119.760 119.800 0.092 0.000 2.084 1806 Q HA -0.194 4.147 4.340 0.001 0.000 0.202 1806 Q C 2.401 178.435 176.000 0.057 0.000 0.978 1806 Q CA 2.070 57.927 55.803 0.089 0.000 0.844 1806 Q CB -0.109 28.638 28.738 0.014 0.000 0.898 1806 Q HN 0.636 nan 8.270 nan 0.000 0.426 1807 S N 0.051 115.719 115.700 -0.053 0.000 2.383 1807 S HA -0.158 4.312 4.470 0.001 0.000 0.229 1807 S C 1.931 176.426 174.600 -0.175 0.000 1.030 1807 S CA 1.194 59.263 58.200 -0.217 0.000 1.002 1807 S CB -0.315 62.586 63.200 -0.498 0.000 0.829 1807 S HN 0.394 nan 8.310 nan 0.000 0.467 1808 S N 0.348 115.995 115.700 -0.088 0.000 2.355 1808 S HA -0.026 4.444 4.470 0.001 0.000 0.222 1808 S C 1.568 176.172 174.600 0.007 0.000 1.031 1808 S CA 0.908 59.082 58.200 -0.044 0.000 0.993 1808 S CB -0.420 62.708 63.200 -0.121 0.000 0.859 1808 S HN 0.443 nan 8.310 nan 0.000 0.453 1809 F N 1.966 121.929 119.950 0.022 0.000 2.134 1809 F HA 0.029 4.558 4.527 0.004 0.000 0.299 1809 F C 2.578 178.531 175.800 0.255 0.000 1.097 1809 F CA 0.985 59.013 58.000 0.046 0.000 1.264 1809 F CB -0.857 38.065 39.000 -0.131 0.000 1.001 1809 F HN 0.273 nan 8.300 nan 0.000 0.479 1810 A N 0.053 123.077 122.820 0.341 0.000 1.902 1810 A HA -0.080 4.241 4.320 0.001 0.000 0.217 1810 A C 2.561 180.343 177.584 0.329 0.000 1.181 1810 A CA 1.810 54.033 52.037 0.310 0.000 0.623 1810 A CB -1.597 17.498 19.000 0.158 0.000 0.818 1810 A HN 0.410 nan 8.150 nan 0.000 0.443 1811 G N -1.082 107.856 108.800 0.231 0.000 2.421 1811 G HA2 -0.156 3.805 3.960 0.001 0.000 0.216 1811 G HA3 -0.156 3.805 3.960 0.001 0.000 0.216 1811 G C 1.582 176.627 174.900 0.243 0.000 1.171 1811 G CA 1.633 46.867 45.100 0.223 0.000 0.775 1811 G HN 0.423 nan 8.290 nan 0.000 0.543 1812 T N -0.117 114.607 114.554 0.283 0.000 2.788 1812 T HA -0.154 4.197 4.350 0.001 0.000 0.268 1812 T C 1.788 176.699 174.700 0.351 0.000 1.044 1812 T CA 1.084 63.363 62.100 0.298 0.000 1.139 1812 T CB -0.256 68.844 68.868 0.387 0.000 0.867 1812 T HN 0.514 nan 8.240 nan 0.000 0.454 1813 W N 1.892 123.388 121.300 0.327 0.000 2.355 1813 W HA -0.181 4.480 4.660 0.002 0.000 0.309 1813 W C 2.181 178.782 176.519 0.137 0.000 1.206 1813 W CA 1.336 58.820 57.345 0.232 0.000 1.284 1813 W CB -0.417 29.265 29.460 0.371 0.000 1.145 1813 W HN 0.236 nan 8.180 nan 0.000 0.502 1814 S N 0.965 116.799 115.700 0.222 0.000 2.383 1814 S HA -0.175 4.296 4.470 0.001 0.000 0.229 1814 S C 2.074 176.664 174.600 -0.016 0.000 1.030 1814 S CA 1.618 59.867 58.200 0.082 0.000 1.002 1814 S CB -0.780 62.512 63.200 0.152 0.000 0.829 1814 S HN 0.379 nan 8.310 nan 0.000 0.467 1815 A N 1.977 124.805 122.820 0.015 0.000 1.877 1815 A HA -0.139 4.182 4.320 0.001 0.000 0.216 1815 A C 2.065 179.596 177.584 -0.088 0.000 1.186 1815 A CA 1.546 53.572 52.037 -0.019 0.000 0.620 1815 A CB -0.481 18.524 19.000 0.009 0.000 0.822 1815 A HN 0.462 nan 8.150 nan 0.000 0.443 1816 K N -0.346 119.958 120.400 -0.161 0.000 2.032 1816 K HA -0.158 4.162 4.320 0.001 0.000 0.209 1816 K C 2.037 178.490 176.600 -0.245 0.000 1.048 1816 K CA 1.508 57.647 56.287 -0.247 0.000 0.927 1816 K CB -0.193 32.061 32.500 -0.410 0.000 0.712 1816 K HN 0.424 nan 8.250 nan 0.000 0.441 1817 E N 0.602 120.590 120.200 -0.353 0.000 2.051 1817 E HA -0.188 4.163 4.350 0.001 0.000 0.192 1817 E C 2.146 178.715 176.600 -0.051 0.000 0.991 1817 E CA 1.307 57.575 56.400 -0.220 0.000 0.799 1817 E CB -0.242 29.298 29.700 -0.266 0.000 0.748 1817 E HN 0.338 nan 8.360 nan 0.000 0.449 1818 A N 1.107 123.889 122.820 -0.063 0.000 1.908 1818 A HA -0.154 4.167 4.320 0.001 0.000 0.218 1818 A C 2.647 180.207 177.584 -0.040 0.000 1.181 1818 A CA 1.580 53.596 52.037 -0.036 0.000 0.627 1818 A CB -0.771 18.214 19.000 -0.025 0.000 0.818 1818 A HN 0.130 nan 8.150 nan 0.000 0.445 1819 V N -1.038 118.853 119.914 -0.039 0.000 2.261 1819 V HA -0.253 3.867 4.120 0.001 0.000 0.246 1819 V C 2.279 178.364 176.094 -0.015 0.000 1.047 1819 V CA 2.245 64.524 62.300 -0.035 0.000 1.015 1819 V CB -1.003 30.795 31.823 -0.042 0.000 0.642 1819 V HN 0.648 nan 8.190 nan 0.000 0.446 1820 F N 1.492 121.369 119.950 -0.122 0.000 2.087 1820 F HA -0.257 4.273 4.527 0.004 0.000 0.299 1820 F C 2.392 178.144 175.800 -0.080 0.000 1.100 1820 F CA 2.007 59.942 58.000 -0.108 0.000 1.226 1820 F CB -0.497 38.423 39.000 -0.133 0.000 0.983 1820 F HN 0.062 nan 8.300 nan 0.000 0.479 1821 K N 0.163 120.380 120.400 -0.306 0.000 2.063 1821 K HA -0.194 4.127 4.320 0.001 0.000 0.208 1821 K C 2.286 178.713 176.600 -0.288 0.000 1.048 1821 K CA 1.890 57.962 56.287 -0.358 0.000 0.928 1821 K CB -0.695 31.720 32.500 -0.143 0.000 0.713 1821 K HN 0.479 nan 8.250 nan 0.000 0.442 1822 S N 1.014 116.603 115.700 -0.185 0.000 2.447 1822 S HA -0.055 4.416 4.470 0.001 0.000 0.233 1822 S C 1.256 175.766 174.600 -0.151 0.000 1.006 1822 S CA 0.297 58.416 58.200 -0.135 0.000 0.957 1822 S CB -0.494 62.653 63.200 -0.088 0.000 0.773 1822 S HN 0.087 nan 8.310 nan 0.000 0.507 1835 K N 0.575 120.892 120.400 -0.138 0.000 2.362 1835 K HA -0.134 4.187 4.320 0.001 0.000 0.200 1835 K C 1.070 177.657 176.600 -0.021 0.000 1.046 1835 K CA 1.203 57.441 56.287 -0.083 0.000 0.952 1835 K CB 0.314 32.791 32.500 -0.038 0.000 0.753 1835 K HN 0.273 nan 8.250 nan 0.000 0.466 1836 D N 0.850 121.228 120.400 -0.037 0.000 2.123 1836 D HA -0.123 4.518 4.640 0.001 0.000 0.196 1836 D C 0.483 176.759 176.300 -0.040 0.000 0.992 1836 D CA 1.040 55.041 54.000 0.001 0.000 0.833 1836 D CB 0.052 40.831 40.800 -0.034 0.000 0.954 1836 D HN 0.227 nan 8.370 nan 0.000 0.455 1837 I N 1.376 121.889 120.570 -0.096 0.000 2.291 1837 I HA 0.114 4.285 4.170 0.001 0.000 0.292 1837 I C 0.382 176.429 176.117 -0.117 0.000 1.064 1837 I CA -0.282 60.944 61.300 -0.124 0.000 1.269 1837 I CB 0.854 38.780 38.000 -0.123 0.000 1.418 1837 I HN -0.175 nan 8.210 nan 0.000 0.485 1838 E N 7.276 127.400 120.200 -0.126 0.000 2.166 1838 E HA 0.425 4.776 4.350 0.001 0.000 0.275 1838 E C -1.058 175.501 176.600 -0.069 0.000 0.941 1838 E CA -0.809 55.556 56.400 -0.059 0.000 0.784 1838 E CB 1.332 31.050 29.700 0.030 0.000 1.115 1838 E HN 0.375 nan 8.360 nan 0.000 0.399 1839 I N 5.561 126.107 120.570 -0.040 0.000 2.321 1839 I HA 0.173 4.344 4.170 0.001 0.000 0.291 1839 I C 0.100 176.170 176.117 -0.079 0.000 0.998 1839 I CA -0.881 60.384 61.300 -0.059 0.000 1.227 1839 I CB 0.781 38.754 38.000 -0.045 0.000 1.368 1839 I HN 0.343 nan 8.210 nan 0.000 0.466 1840 V N 6.064 125.922 119.914 -0.094 0.000 2.398 1840 V HA 0.729 4.849 4.120 0.001 0.000 0.286 1840 V C -0.161 175.832 176.094 -0.168 0.000 1.026 1840 V CA -0.521 61.715 62.300 -0.108 0.000 0.868 1840 V CB 1.557 33.349 31.823 -0.051 0.000 0.982 1840 V HN 0.833 nan 8.190 nan 0.000 0.443 1847 P HA 0.836 nan 4.420 nan 0.000 0.289 1847 P C -0.686 176.580 177.300 -0.058 0.000 1.293 1847 P CA -0.376 62.681 63.100 -0.073 0.000 0.897 1847 P CB 1.887 33.546 31.700 -0.069 0.000 1.166 1848 A N 0.848 123.628 122.820 -0.066 0.000 2.374 1848 A HA 0.642 4.962 4.320 0.001 0.000 0.317 1848 A C -0.810 176.736 177.584 -0.063 0.000 1.094 1848 A CA -0.679 51.325 52.037 -0.054 0.000 0.765 1848 A CB 1.175 20.148 19.000 -0.045 0.000 1.268 1848 A HN 0.323 nan 8.150 nan 0.000 0.438 1849 V N 1.754 121.630 119.914 -0.063 0.000 2.439 1849 V HA 0.418 4.539 4.120 0.001 0.000 0.282 1849 V C -0.082 175.953 176.094 -0.099 0.000 1.039 1849 V CA -0.250 62.001 62.300 -0.080 0.000 0.913 1849 V CB 1.110 32.889 31.823 -0.075 0.000 0.983 1849 V HN 0.915 nan 8.190 nan 0.000 0.460 1850 E N 4.734 124.846 120.200 -0.147 0.000 2.255 1850 E HA 0.490 4.841 4.350 0.001 0.000 0.256 1850 E C -1.253 175.074 176.600 -0.456 0.000 0.887 1850 E CA -0.518 55.748 56.400 -0.223 0.000 0.782 1850 E CB 2.159 31.765 29.700 -0.157 0.000 1.214 1850 E HN 0.540 nan 8.360 nan 0.000 0.417 1851 L N 2.926 123.922 121.223 -0.379 0.000 2.379 1851 L HA 0.514 4.855 4.340 0.001 0.000 0.269 1851 L C -0.012 176.581 176.870 -0.462 0.000 1.084 1851 L CA -0.385 54.231 54.840 -0.373 0.000 0.802 1851 L CB 0.657 42.624 42.059 -0.153 0.000 1.175 1851 L HN 0.570 nan 8.230 nan 0.000 0.448 1852 H N -0.479 118.581 119.070 -0.017 0.000 2.977 1852 H HA 0.524 5.080 4.556 0.001 0.000 0.350 1852 H C 0.456 175.775 175.328 -0.016 0.000 1.238 1852 H CA -0.227 55.812 56.048 -0.015 0.000 1.124 1852 H CB 1.633 31.385 29.762 -0.017 0.000 1.866 1852 H HN 0.765 nan 8.280 nan 0.000 0.550 1853 G N 0.853 109.732 108.800 0.132 0.000 2.652 1853 G HA2 -0.446 3.515 3.960 0.001 0.000 0.318 1853 G HA3 -0.446 3.515 3.960 0.001 0.000 0.318 1853 G C 0.950 175.872 174.900 0.036 0.000 1.295 1853 G CA 0.794 45.930 45.100 0.060 0.000 0.999 1853 G HN 0.711 nan 8.290 nan 0.000 0.548 1854 N N 1.087 119.799 118.700 0.020 0.000 2.104 1854 N HA -0.118 4.623 4.740 0.001 0.000 0.190 1854 N C 2.696 178.217 175.510 0.019 0.000 1.024 1854 N CA 2.251 55.310 53.050 0.015 0.000 0.853 1854 N CB -0.744 37.745 38.487 0.004 0.000 1.008 1854 N HN 0.885 nan 8.380 nan 0.000 0.424 1855 A N 1.704 124.532 122.820 0.014 0.000 1.903 1855 A HA -0.247 4.074 4.320 0.001 0.000 0.219 1855 A C 2.234 179.824 177.584 0.010 0.000 1.191 1855 A CA 1.914 53.961 52.037 0.016 0.000 0.638 1855 A CB -0.639 18.353 19.000 -0.012 0.000 0.823 1855 A HN 0.321 nan 8.150 nan 0.000 0.451 1856 K N -0.345 120.059 120.400 0.006 0.000 2.025 1856 K HA -0.167 4.154 4.320 0.001 0.000 0.207 1856 K C 2.097 178.702 176.600 0.007 0.000 1.049 1856 K CA 1.690 57.978 56.287 0.001 0.000 0.933 1856 K CB -0.174 32.337 32.500 0.019 0.000 0.714 1856 K HN 0.510 nan 8.250 nan 0.000 0.438 1857 K N 0.109 120.517 120.400 0.015 0.000 2.002 1857 K HA -0.114 4.207 4.320 0.001 0.000 0.209 1857 K C 2.150 178.757 176.600 0.011 0.000 1.048 1857 K CA 1.439 57.733 56.287 0.012 0.000 0.930 1857 K CB -0.243 32.265 32.500 0.014 0.000 0.714 1857 K HN 0.165 nan 8.250 nan 0.000 0.438 1858 A N 1.300 124.130 122.820 0.017 0.000 2.070 1858 A HA -0.102 4.218 4.320 0.001 0.000 0.220 1858 A C 2.259 179.849 177.584 0.009 0.000 1.159 1858 A CA 1.786 53.835 52.037 0.020 0.000 0.656 1858 A CB -0.587 18.438 19.000 0.042 0.000 0.800 1858 A HN 0.368 nan 8.150 nan 0.000 0.453 1859 A N -0.094 122.728 122.820 0.005 0.000 1.874 1859 A HA -0.045 4.276 4.320 0.001 0.000 0.214 1859 A C 1.875 179.452 177.584 -0.012 0.000 1.189 1859 A CA 1.327 53.359 52.037 -0.009 0.000 0.615 1859 A CB -0.393 18.598 19.000 -0.014 0.000 0.830 1859 A HN 0.569 nan 8.150 nan 0.000 0.443 1860 E N -0.285 119.911 120.200 -0.007 0.000 2.106 1860 E HA -0.181 4.170 4.350 0.001 0.000 0.192 1860 E C 1.840 178.436 176.600 -0.006 0.000 0.984 1860 E CA 1.058 57.454 56.400 -0.007 0.000 0.806 1860 E CB -0.117 29.582 29.700 -0.003 0.000 0.750 1860 E HN 0.748 nan 8.360 nan 0.000 0.458 1861 E N 0.069 120.267 120.200 -0.003 0.000 2.472 1861 E HA -0.088 4.263 4.350 0.001 0.000 0.200 1861 E C 1.155 177.751 176.600 -0.007 0.000 1.046 1861 E CA 0.564 56.962 56.400 -0.003 0.000 0.871 1861 E CB 0.143 29.844 29.700 0.002 0.000 0.806 1861 E HN 0.217 nan 8.360 nan 0.000 0.533 1862 A N -0.561 122.252 122.820 -0.011 0.000 2.431 1862 A HA 0.378 4.699 4.320 0.001 0.000 0.239 1862 A C 1.445 179.017 177.584 -0.020 0.000 1.230 1862 A CA 0.593 52.619 52.037 -0.018 0.000 0.928 1862 A CB 0.394 19.378 19.000 -0.026 0.000 1.006 1862 A HN 0.311 nan 8.150 nan 0.000 0.520 1863 G N -0.750 108.040 108.800 -0.016 0.000 2.136 1863 G HA2 -0.190 3.771 3.960 0.001 0.000 0.242 1863 G HA3 -0.190 3.771 3.960 0.001 0.000 0.242 1863 G C 0.152 175.040 174.900 -0.020 0.000 0.989 1863 G CA 0.118 45.209 45.100 -0.016 0.000 0.682 1863 G HN 0.813 nan 8.290 nan 0.000 0.522 1864 V N 1.721 121.621 119.914 -0.023 0.000 2.446 1864 V HA 0.396 4.517 4.120 0.001 0.000 0.276 1864 V C 1.809 177.888 176.094 -0.024 0.000 1.030 1864 V CA 1.235 63.519 62.300 -0.027 0.000 1.033 1864 V CB 0.952 32.755 31.823 -0.033 0.000 0.993 1864 V HN 0.734 nan 8.190 nan 0.000 0.477 1865 T N 0.252 114.792 114.554 -0.023 0.000 3.037 1865 T HA 0.134 4.485 4.350 0.001 0.000 0.252 1865 T C 0.297 174.983 174.700 -0.023 0.000 1.073 1865 T CA 0.430 62.518 62.100 -0.021 0.000 1.091 1865 T CB 0.221 69.079 68.868 -0.017 0.000 0.935 1865 T HN 0.596 nan 8.240 nan 0.000 0.488 1866 D N -0.530 119.854 120.400 -0.027 0.000 2.706 1866 D HA 0.476 5.116 4.640 0.001 0.000 0.225 1866 D C -1.856 174.424 176.300 -0.034 0.000 1.241 1866 D CA -0.449 53.533 54.000 -0.029 0.000 0.784 1866 D CB 2.256 43.041 40.800 -0.025 0.000 1.521 1866 D HN 0.047 nan 8.370 nan 0.000 0.461 1867 V N 3.412 123.303 119.914 -0.038 0.000 2.531 1867 V HA 0.566 4.687 4.120 0.001 0.000 0.301 1867 V C -0.318 175.752 176.094 -0.039 0.000 1.034 1867 V CA -0.824 61.451 62.300 -0.041 0.000 0.865 1867 V CB 1.838 33.632 31.823 -0.048 0.000 0.995 1867 V HN 0.366 nan 8.190 nan 0.000 0.424 1868 K N 2.815 123.194 120.400 -0.035 0.000 2.203 1868 K HA 0.833 5.154 4.320 0.001 0.000 0.251 1868 K C -1.132 175.450 176.600 -0.030 0.000 0.944 1868 K CA -0.755 55.513 56.287 -0.031 0.000 0.829 1868 K CB 2.986 35.471 32.500 -0.025 0.000 1.125 1868 K HN 0.425 nan 8.250 nan 0.000 0.430 1869 V N 0.088 119.985 119.914 -0.028 0.000 2.971 1869 V HA 0.531 4.652 4.120 0.001 0.000 0.309 1869 V C -1.249 174.836 176.094 -0.015 0.000 1.130 1869 V CA -0.428 61.858 62.300 -0.023 0.000 0.964 1869 V CB 2.329 34.134 31.823 -0.029 0.000 1.029 1869 V HN 0.851 nan 8.190 nan 0.000 0.427 1870 S N 5.236 120.933 115.700 -0.005 0.000 2.548 1870 S HA 0.827 5.298 4.470 0.001 0.000 0.286 1870 S C -1.192 173.420 174.600 0.020 0.000 1.098 1870 S CA -0.560 57.642 58.200 0.004 0.000 0.930 1870 S CB 1.362 64.564 63.200 0.003 0.000 1.070 1870 S HN 0.590 nan 8.310 nan 0.000 0.480 1871 I N 2.256 122.846 120.570 0.033 0.000 2.608 1871 I HA 0.632 4.802 4.170 0.001 0.000 0.295 1871 I C -0.267 175.892 176.117 0.070 0.000 1.049 1871 I CA -0.542 60.796 61.300 0.064 0.000 1.063 1871 I CB 2.304 40.355 38.000 0.085 0.000 1.248 1871 I HN 0.548 nan 8.210 nan 0.000 0.424 1872 S N 2.622 118.376 115.700 0.090 0.000 2.550 1872 S HA 0.733 5.204 4.470 0.001 0.000 0.270 1872 S C -1.552 173.127 174.600 0.131 0.000 1.145 1872 S CA -0.533 57.701 58.200 0.056 0.000 0.852 1872 S CB 1.311 64.520 63.200 0.015 0.000 1.119 1872 S HN 0.844 nan 8.310 nan 0.000 0.465 1873 H N -0.013 119.090 119.070 0.054 0.000 3.008 1873 H HA 0.818 5.375 4.556 0.002 0.000 0.354 1873 H C -1.055 174.299 175.328 0.045 0.000 1.252 1873 H CA -0.770 55.312 56.048 0.057 0.000 1.117 1873 H CB 0.891 30.695 29.762 0.070 0.000 1.857 1873 H HN 0.544 nan 8.280 nan 0.000 0.547 1874 D N -0.557 119.943 120.400 0.168 0.000 2.831 1874 D HA 0.177 4.818 4.640 0.001 0.000 0.240 1874 D C 0.163 176.584 176.300 0.202 0.000 1.183 1874 D CA -0.556 53.514 54.000 0.117 0.000 1.079 1874 D CB 0.022 40.854 40.800 0.055 0.000 1.262 1874 D HN 0.457 nan 8.370 nan 0.000 0.634 1875 D N -1.071 119.399 120.400 0.117 0.000 2.219 1875 D HA 0.026 4.667 4.640 0.001 0.000 0.205 1875 D C 1.788 178.134 176.300 0.077 0.000 0.970 1875 D CA 0.757 54.813 54.000 0.094 0.000 0.851 1875 D CB 0.144 40.980 40.800 0.060 0.000 0.943 1875 D HN 0.274 nan 8.370 nan 0.000 0.488 1876 L N -0.682 120.587 121.223 0.076 0.000 2.316 1876 L HA 0.114 4.455 4.340 0.001 0.000 0.207 1876 L C 0.958 177.870 176.870 0.069 0.000 1.070 1876 L CA 0.298 55.174 54.840 0.060 0.000 0.820 1876 L CB 0.200 42.289 42.059 0.050 0.000 0.992 1876 L HN 0.011 nan 8.230 nan 0.000 0.466 1877 Q N -1.117 118.740 119.800 0.095 0.000 2.633 1877 Q HA 0.675 5.016 4.340 0.001 0.000 0.289 1877 Q C -1.735 174.354 176.000 0.148 0.000 0.940 1877 Q CA -0.929 54.936 55.803 0.104 0.000 0.785 1877 Q CB 2.206 30.996 28.738 0.086 0.000 1.467 1877 Q HN -0.076 nan 8.270 nan 0.000 0.401 1878 A N 0.954 123.866 122.820 0.153 0.000 2.340 1878 A HA 0.813 5.134 4.320 0.001 0.000 0.331 1878 A C -0.912 176.761 177.584 0.148 0.000 1.140 1878 A CA -0.621 51.529 52.037 0.187 0.000 0.801 1878 A CB 1.842 20.959 19.000 0.196 0.000 1.234 1878 A HN 0.462 nan 8.150 nan 0.000 0.469 1879 V N 0.238 120.230 119.914 0.131 0.000 2.789 1879 V HA 0.837 4.957 4.120 0.001 0.000 0.311 1879 V C 0.079 176.223 176.094 0.084 0.000 1.073 1879 V CA -0.233 62.124 62.300 0.095 0.000 0.921 1879 V CB 1.682 33.547 31.823 0.069 0.000 1.009 1879 V HN 1.471 nan 8.190 nan 0.000 0.426 1880 A N 3.157 126.015 122.820 0.064 0.000 2.449 1880 A HA 0.928 5.249 4.320 0.001 0.000 0.302 1880 A C -1.370 176.227 177.584 0.022 0.000 1.048 1880 A CA -0.587 51.477 52.037 0.045 0.000 0.708 1880 A CB 2.079 21.105 19.000 0.044 0.000 1.274 1880 A HN 0.731 nan 8.150 nan 0.000 0.410 1881 V N 1.045 120.966 119.914 0.012 0.000 2.588 1881 V HA 0.795 4.916 4.120 0.001 0.000 0.304 1881 V C 0.239 176.326 176.094 -0.011 0.000 1.042 1881 V CA -0.164 62.136 62.300 -0.001 0.000 0.877 1881 V CB 1.536 33.359 31.823 0.001 0.000 0.996 1881 V HN 1.435 nan 8.190 nan 0.000 0.425 1882 A N 4.094 126.901 122.820 -0.021 0.000 2.374 1882 A HA 0.971 5.292 4.320 0.001 0.000 0.317 1882 A C -0.744 176.819 177.584 -0.034 0.000 1.094 1882 A CA -0.650 51.370 52.037 -0.030 0.000 0.765 1882 A CB 2.052 21.029 19.000 -0.038 0.000 1.268 1882 A HN 1.470 nan 8.150 nan 0.000 0.438 1883 V N 0.225 120.119 119.914 -0.034 0.000 2.656 1883 V HA 0.886 5.007 4.120 0.001 0.000 0.307 1883 V C -0.107 175.964 176.094 -0.038 0.000 1.051 1883 V CA -0.198 62.081 62.300 -0.035 0.000 0.893 1883 V CB 1.052 32.859 31.823 -0.027 0.000 0.999 1883 V HN 1.319 nan 8.190 nan 0.000 0.426 1884 S N 2.561 118.235 115.700 -0.043 0.000 2.578 1884 S HA 0.818 5.289 4.470 0.001 0.000 0.301 1884 S C -0.215 174.363 174.600 -0.037 0.000 1.091 1884 S CA -0.586 57.588 58.200 -0.043 0.000 1.032 1884 S CB 1.905 65.073 63.200 -0.054 0.000 1.064 1884 S HN 0.927 nan 8.310 nan 0.000 0.508 1885 T N 2.268 116.802 114.554 -0.033 0.000 2.856 1885 T HA 0.627 4.977 4.350 0.001 0.000 0.283 1885 T C -0.578 174.106 174.700 -0.027 0.000 1.008 1885 T CA -0.722 61.361 62.100 -0.028 0.000 0.997 1885 T CB 1.261 70.115 68.868 -0.024 0.000 0.992 1885 T HN 0.709 nan 8.240 nan 0.000 0.454 1886 K N 0.000 120.385 120.400 -0.025 0.000 2.780 1886 K HA 0.000 4.321 4.320 0.001 0.000 0.191 1886 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 1886 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 1886 K HN 0.000 nan 8.250 nan 0.000 0.543