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_D DATA FIRST_RESID 1767 DATA SEQUENCE GGVGVDVELI TSINVENDTF IERNFTPQEI EYCSAQPSVQ SSFAGTWSAK DATA SEQUENCE EAVFKSLXXX XXXXXAALKD IEIVRXXXXA PAVELHGNAK KAAEEAGVTD DATA SEQUENCE VKVSISHDDL QAVAVAVST 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 0.000 174.876 174.900 -0.040 0.000 0.946 1767 G CA 0.000 45.081 45.100 -0.031 0.000 0.502 1768 G N -0.818 107.956 108.800 -0.043 0.000 2.761 1768 G HA2 0.694 4.654 3.960 0.001 0.000 0.296 1768 G HA3 0.694 4.654 3.960 0.001 0.000 0.296 1768 G C -1.783 173.085 174.900 -0.052 0.000 1.416 1768 G CA -0.356 44.710 45.100 -0.056 0.000 1.105 1768 G HN 1.200 nan 8.290 nan 0.000 0.565 1769 V N 1.023 120.904 119.914 -0.056 0.000 2.925 1769 V HA 0.997 5.118 4.120 0.001 0.000 0.311 1769 V C -0.050 176.010 176.094 -0.057 0.000 1.104 1769 V CA 0.239 62.510 62.300 -0.048 0.000 0.954 1769 V CB 2.233 34.035 31.823 -0.034 0.000 1.022 1769 V HN 1.568 nan 8.190 nan 0.000 0.427 1770 G N 3.231 112.001 108.800 -0.049 0.000 2.701 1770 G HA2 0.648 4.608 3.960 0.001 0.000 0.300 1770 G HA3 0.648 4.608 3.960 0.001 0.000 0.300 1770 G C -1.960 172.926 174.900 -0.024 0.000 1.410 1770 G CA -0.366 44.705 45.100 -0.048 0.000 1.014 1770 G HN 1.126 nan 8.290 nan 0.000 0.509 1771 V N 0.850 120.757 119.914 -0.011 0.000 2.789 1771 V HA 0.842 4.963 4.120 0.001 0.000 0.311 1771 V C -1.723 174.382 176.094 0.019 0.000 1.073 1771 V CA -0.765 61.538 62.300 0.006 0.000 0.921 1771 V CB 2.416 34.245 31.823 0.011 0.000 1.009 1771 V HN 0.881 nan 8.190 nan 0.000 0.426 1772 D N 3.047 123.467 120.400 0.034 0.000 2.990 1772 D HA 0.574 5.215 4.640 0.001 0.000 0.227 1772 D C -1.848 174.502 176.300 0.084 0.000 1.249 1772 D CA -0.196 53.837 54.000 0.056 0.000 0.891 1772 D CB 2.361 43.185 40.800 0.041 0.000 1.647 1772 D HN 0.527 nan 8.370 nan 0.000 0.530 1773 V N 3.348 123.321 119.914 0.099 0.000 2.540 1773 V HA 0.638 4.758 4.120 0.001 0.000 0.302 1773 V C -1.350 174.826 176.094 0.136 0.000 1.035 1773 V CA -0.286 62.078 62.300 0.107 0.000 0.873 1773 V CB 1.693 33.563 31.823 0.079 0.000 0.992 1773 V HN 0.556 nan 8.190 nan 0.000 0.428 1774 E N 4.651 124.944 120.200 0.154 0.000 2.317 1774 E HA 0.411 4.761 4.350 0.001 0.000 0.270 1774 E C -1.282 175.385 176.600 0.113 0.000 0.885 1774 E CA -0.853 55.645 56.400 0.163 0.000 0.760 1774 E CB 2.808 32.660 29.700 0.253 0.000 1.227 1774 E HN 0.556 nan 8.360 nan 0.000 0.434 1775 L N 2.871 124.140 121.223 0.077 0.000 2.397 1775 L HA 0.080 4.420 4.340 0.001 0.000 0.271 1775 L C 1.524 178.417 176.870 0.039 0.000 1.148 1775 L CA 0.074 54.944 54.840 0.049 0.000 0.825 1775 L CB 0.379 42.453 42.059 0.025 0.000 1.117 1775 L HN 0.591 nan 8.230 nan 0.000 0.456 1776 I N 1.617 122.208 120.570 0.034 0.000 2.335 1776 I HA -0.220 3.951 4.170 0.001 0.000 0.251 1776 I C 1.969 178.080 176.117 -0.010 0.000 1.129 1776 I CA 1.736 63.047 61.300 0.018 0.000 1.402 1776 I CB -1.432 36.573 38.000 0.008 0.000 1.069 1776 I HN 0.854 nan 8.210 nan 0.000 0.424 1777 T N -2.075 112.466 114.554 -0.020 0.000 3.148 1777 T HA -0.007 4.344 4.350 0.001 0.000 0.253 1777 T C 1.740 176.390 174.700 -0.084 0.000 1.134 1777 T CA 0.711 62.782 62.100 -0.048 0.000 1.051 1777 T CB -0.465 68.379 68.868 -0.038 0.000 0.959 1777 T HN 0.406 nan 8.240 nan 0.000 0.525 1778 S N 0.748 116.396 115.700 -0.086 0.000 2.481 1778 S HA 0.160 4.631 4.470 0.001 0.000 0.231 1778 S C 0.782 175.221 174.600 -0.270 0.000 0.996 1778 S CA -0.274 57.833 58.200 -0.155 0.000 0.942 1778 S CB -0.464 62.668 63.200 -0.113 0.000 0.768 1778 S HN 0.444 nan 8.310 nan 0.000 0.520 1779 I N 3.652 124.101 120.570 -0.202 0.000 2.307 1779 I HA 0.337 4.508 4.170 0.001 0.000 0.289 1779 I C -0.219 175.768 176.117 -0.216 0.000 1.021 1779 I CA -0.456 60.698 61.300 -0.243 0.000 1.224 1779 I CB 0.740 38.681 38.000 -0.098 0.000 1.376 1779 I HN 0.216 nan 8.210 nan 0.000 0.470 1780 N N 6.590 125.125 118.700 -0.275 0.000 2.437 1780 N HA 0.125 4.865 4.740 0.001 0.000 0.243 1780 N C 0.770 176.153 175.510 -0.212 0.000 1.041 1780 N CA -0.172 52.754 53.050 -0.208 0.000 0.940 1780 N CB 1.338 39.705 38.487 -0.199 0.000 1.133 1780 N HN 0.340 nan 8.380 nan 0.000 0.506 1781 V N 3.048 122.842 119.914 -0.201 0.000 2.759 1781 V HA -0.140 3.981 4.120 0.001 0.000 0.256 1781 V C 1.359 177.340 176.094 -0.188 0.000 1.080 1781 V CA 1.449 63.592 62.300 -0.261 0.000 1.101 1781 V CB -0.455 31.261 31.823 -0.179 0.000 0.698 1781 V HN 0.585 nan 8.190 nan 0.000 0.477 1782 E N -0.251 119.873 120.200 -0.127 0.000 2.285 1782 E HA -0.037 4.314 4.350 0.001 0.000 0.194 1782 E C 1.316 177.868 176.600 -0.079 0.000 0.997 1782 E CA 0.022 56.368 56.400 -0.089 0.000 0.845 1782 E CB -0.455 29.205 29.700 -0.067 0.000 0.782 1782 E HN 0.452 nan 8.360 nan 0.000 0.491 1783 N N 2.077 120.722 118.700 -0.092 0.000 2.484 1783 N HA -0.085 4.656 4.740 0.001 0.000 0.295 1783 N C -0.193 175.310 175.510 -0.011 0.000 1.240 1783 N CA 0.174 53.194 53.050 -0.049 0.000 1.085 1783 N CB 0.037 38.483 38.487 -0.067 0.000 1.465 1783 N HN -0.038 nan 8.380 nan 0.000 0.496 1784 D N 0.928 121.317 120.400 -0.018 0.000 2.182 1784 D HA -0.120 4.521 4.640 0.001 0.000 0.201 1784 D C 1.195 177.512 176.300 0.028 0.000 0.986 1784 D CA 1.318 55.313 54.000 -0.008 0.000 0.847 1784 D CB 0.129 40.925 40.800 -0.007 0.000 0.942 1784 D HN 0.481 nan 8.370 nan 0.000 0.467 1785 T N 0.142 114.724 114.554 0.047 0.000 2.708 1785 T HA -0.143 4.208 4.350 0.001 0.000 0.266 1785 T C 1.730 176.488 174.700 0.097 0.000 1.037 1785 T CA 0.752 62.889 62.100 0.061 0.000 1.146 1785 T CB -0.449 68.454 68.868 0.058 0.000 0.865 1785 T HN 0.166 nan 8.240 nan 0.000 0.435 1786 F N 1.869 121.804 119.950 -0.025 0.000 2.113 1786 F HA -0.035 4.493 4.527 0.001 0.000 0.297 1786 F C 1.942 177.791 175.800 0.081 0.000 1.103 1786 F CA 0.857 58.850 58.000 -0.011 0.000 1.248 1786 F CB -0.345 38.601 39.000 -0.090 0.000 0.999 1786 F HN -0.032 nan 8.300 nan 0.000 0.475 1787 I N 0.963 121.586 120.570 0.088 0.000 2.091 1787 I HA -0.303 3.868 4.170 0.001 0.000 0.239 1787 I C 2.514 178.731 176.117 0.166 0.000 1.061 1787 I CA 1.827 63.163 61.300 0.060 0.000 1.317 1787 I CB -1.582 36.324 38.000 -0.158 0.000 1.031 1787 I HN 0.311 nan 8.210 nan 0.000 0.401 1788 E N 1.112 121.359 120.200 0.077 0.000 2.338 1788 E HA -0.224 4.127 4.350 0.001 0.000 0.197 1788 E C 2.202 178.834 176.600 0.053 0.000 1.007 1788 E CA 0.673 57.123 56.400 0.083 0.000 0.849 1788 E CB -0.005 29.726 29.700 0.051 0.000 0.774 1788 E HN 0.425 nan 8.360 nan 0.000 0.506 1789 R N -0.343 120.155 120.500 -0.004 0.000 2.280 1789 R HA 0.074 4.414 4.340 0.001 0.000 0.195 1789 R C 1.018 177.254 176.300 -0.106 0.000 0.935 1789 R CA 0.356 56.428 56.100 -0.046 0.000 1.033 1789 R CB 0.267 30.537 30.300 -0.049 0.000 0.964 1789 R HN 0.040 nan 8.270 nan 0.000 0.489 1790 N N -0.820 117.783 118.700 -0.162 0.000 2.239 1790 N HA 0.089 4.829 4.740 0.001 0.000 0.208 1790 N C -0.990 174.244 175.510 -0.460 0.000 1.200 1790 N CA 0.180 53.024 53.050 -0.344 0.000 0.895 1790 N CB 0.822 38.984 38.487 -0.542 0.000 1.085 1790 N HN -0.052 nan 8.380 nan 0.000 0.500 1791 F N 1.307 121.271 119.950 0.023 0.000 2.495 1791 F HA 0.273 4.800 4.527 0.001 0.000 0.327 1791 F C 1.024 176.870 175.800 0.077 0.000 1.103 1791 F CA -1.060 57.000 58.000 0.101 0.000 0.949 1791 F CB 1.371 40.505 39.000 0.223 0.000 1.142 1791 F HN -0.236 nan 8.300 nan 0.000 0.457 1792 T N -0.147 114.541 114.554 0.225 0.000 2.856 1792 T HA 0.164 4.514 4.350 0.001 0.000 0.306 1792 T C -1.951 172.852 174.700 0.172 0.000 1.062 1792 T CA -1.452 60.741 62.100 0.155 0.000 1.083 1792 T CB 1.136 70.078 68.868 0.124 0.000 0.984 1792 T HN 0.311 nan 8.240 nan 0.000 0.542 1793 P HA -0.178 nan 4.420 nan 0.000 0.217 1793 P C 1.592 178.954 177.300 0.104 0.000 1.148 1793 P CA 1.502 64.664 63.100 0.103 0.000 0.834 1793 P CB -0.015 31.725 31.700 0.067 0.000 0.783 1794 Q N -0.334 119.525 119.800 0.100 0.000 2.212 1794 Q HA -0.079 4.262 4.340 0.001 0.000 0.199 1794 Q C 1.857 177.925 176.000 0.113 0.000 0.950 1794 Q CA 1.391 57.250 55.803 0.093 0.000 0.863 1794 Q CB -1.065 27.717 28.738 0.074 0.000 0.944 1794 Q HN 0.201 nan 8.270 nan 0.000 0.465 1795 E N 0.764 121.047 120.200 0.138 0.000 2.031 1795 E HA -0.137 4.213 4.350 0.001 0.000 0.193 1795 E C 1.983 178.627 176.600 0.074 0.000 0.994 1795 E CA 1.554 58.046 56.400 0.153 0.000 0.800 1795 E CB -0.199 29.687 29.700 0.310 0.000 0.752 1795 E HN 0.436 nan 8.360 nan 0.000 0.447 1796 I N 1.132 121.781 120.570 0.131 0.000 2.208 1796 I HA -0.311 3.860 4.170 0.001 0.000 0.245 1796 I C 2.649 178.790 176.117 0.041 0.000 1.097 1796 I CA 1.347 62.719 61.300 0.120 0.000 1.363 1796 I CB -0.257 37.882 38.000 0.232 0.000 1.051 1796 I HN 0.179 nan 8.210 nan 0.000 0.413 1797 E N 0.353 120.592 120.200 0.064 0.000 2.106 1797 E HA -0.288 4.063 4.350 0.001 0.000 0.192 1797 E C 2.257 178.864 176.600 0.013 0.000 0.984 1797 E CA 1.232 57.658 56.400 0.042 0.000 0.806 1797 E CB -0.193 29.543 29.700 0.060 0.000 0.750 1797 E HN 0.531 nan 8.360 nan 0.000 0.458 1798 Y N 0.533 120.783 120.300 -0.083 0.000 2.163 1798 Y HA -0.255 4.295 4.550 0.001 0.000 0.288 1798 Y C 2.293 178.090 175.900 -0.171 0.000 1.136 1798 Y CA 1.863 59.903 58.100 -0.100 0.000 1.147 1798 Y CB -0.546 37.864 38.460 -0.083 0.000 0.987 1798 Y HN 0.175 nan 8.280 nan 0.000 0.509 1799 C N -0.293 118.853 119.300 -0.255 0.000 2.425 1799 C HA -0.149 4.311 4.460 0.001 0.000 0.277 1799 C C 2.873 177.644 174.990 -0.365 0.000 1.280 1799 C CA 1.551 60.256 59.018 -0.523 0.000 1.744 1799 C CB -1.356 25.547 27.740 -1.395 0.000 1.989 1799 C HN 0.629 nan 8.230 nan 0.000 0.491 1800 S N 0.878 116.447 115.700 -0.218 0.000 2.419 1800 S HA -0.066 4.405 4.470 0.001 0.000 0.233 1800 S C 1.857 176.393 174.600 -0.108 0.000 1.016 1800 S CA 1.218 59.377 58.200 -0.068 0.000 0.974 1800 S CB -0.266 62.938 63.200 0.007 0.000 0.786 1800 S HN 0.743 nan 8.310 nan 0.000 0.492 1801 A N 0.543 123.251 122.820 -0.187 0.000 2.251 1801 A HA 0.190 4.510 4.320 0.001 0.000 0.209 1801 A C 0.766 178.219 177.584 -0.220 0.000 1.187 1801 A CA 0.021 51.950 52.037 -0.179 0.000 0.823 1801 A CB 0.119 19.010 19.000 -0.182 0.000 0.846 1801 A HN 0.254 nan 8.150 nan 0.000 0.486 1802 Q N -0.424 119.221 119.800 -0.259 0.000 2.221 1802 Q HA 0.298 4.638 4.340 0.001 0.000 0.242 1802 Q C -1.710 174.224 176.000 -0.110 0.000 0.940 1802 Q CA -2.208 53.462 55.803 -0.221 0.000 0.896 1802 Q CB 0.207 28.789 28.738 -0.261 0.000 1.226 1802 Q HN 0.068 nan 8.270 nan 0.000 0.463 1803 P HA -0.104 nan 4.420 nan 0.000 0.215 1803 P C 0.149 177.437 177.300 -0.019 0.000 1.153 1803 P CA 1.237 64.320 63.100 -0.029 0.000 0.853 1803 P CB 0.341 32.039 31.700 -0.003 0.000 0.788 1804 S N -1.130 114.559 115.700 -0.019 0.000 2.601 1804 S HA 0.257 4.727 4.470 0.001 0.000 0.312 1804 S C 0.931 175.507 174.600 -0.041 0.000 1.107 1804 S CA -0.655 57.532 58.200 -0.022 0.000 1.129 1804 S CB 0.159 63.349 63.200 -0.016 0.000 0.982 1804 S HN -0.275 nan 8.310 nan 0.000 0.469 1805 V N 5.258 125.165 119.914 -0.012 0.000 2.343 1805 V HA -0.158 3.963 4.120 0.001 0.000 0.247 1805 V C 2.677 178.846 176.094 0.126 0.000 1.051 1805 V CA 2.163 64.482 62.300 0.032 0.000 1.036 1805 V CB -0.648 31.226 31.823 0.084 0.000 0.654 1805 V HN 0.895 nan 8.190 nan 0.000 0.451 1806 Q N -0.210 119.638 119.800 0.081 0.000 2.079 1806 Q HA -0.175 4.166 4.340 0.001 0.000 0.200 1806 Q C 2.414 178.438 176.000 0.039 0.000 0.974 1806 Q CA 1.930 57.782 55.803 0.081 0.000 0.840 1806 Q CB -0.069 28.675 28.738 0.010 0.000 0.898 1806 Q HN 0.633 nan 8.270 nan 0.000 0.430 1807 S N 0.096 115.751 115.700 -0.074 0.000 2.382 1807 S HA -0.158 4.313 4.470 0.001 0.000 0.228 1807 S C 1.941 176.414 174.600 -0.212 0.000 1.027 1807 S CA 1.210 59.257 58.200 -0.255 0.000 0.991 1807 S CB -0.331 62.527 63.200 -0.569 0.000 0.823 1807 S HN 0.383 nan 8.310 nan 0.000 0.469 1808 S N 0.364 115.992 115.700 -0.120 0.000 2.356 1808 S HA -0.045 4.425 4.470 0.001 0.000 0.223 1808 S C 1.568 176.164 174.600 -0.007 0.000 1.032 1808 S CA 1.007 59.169 58.200 -0.063 0.000 1.005 1808 S CB -0.422 62.697 63.200 -0.134 0.000 0.867 1808 S HN 0.446 nan 8.310 nan 0.000 0.449 1809 F N 1.864 121.809 119.950 -0.009 0.000 2.171 1809 F HA 0.058 4.586 4.527 0.001 0.000 0.300 1809 F C 2.538 178.450 175.800 0.187 0.000 1.090 1809 F CA 0.900 58.892 58.000 -0.012 0.000 1.293 1809 F CB -0.820 38.083 39.000 -0.161 0.000 1.013 1809 F HN 0.269 nan 8.300 nan 0.000 0.486 1810 A N -0.047 122.958 122.820 0.308 0.000 1.933 1810 A HA -0.054 4.267 4.320 0.001 0.000 0.218 1810 A C 2.551 180.330 177.584 0.326 0.000 1.175 1810 A CA 1.733 53.945 52.037 0.292 0.000 0.628 1810 A CB -1.545 17.541 19.000 0.143 0.000 0.814 1810 A HN 0.404 nan 8.150 nan 0.000 0.444 1811 G N -1.225 107.714 108.800 0.230 0.000 2.404 1811 G HA2 -0.109 3.852 3.960 0.001 0.000 0.215 1811 G HA3 -0.109 3.852 3.960 0.001 0.000 0.215 1811 G C 1.559 176.611 174.900 0.253 0.000 1.174 1811 G CA 1.554 46.789 45.100 0.225 0.000 0.780 1811 G HN 0.418 nan 8.290 nan 0.000 0.537 1812 T N -0.189 114.544 114.554 0.300 0.000 2.821 1812 T HA -0.120 4.230 4.350 0.001 0.000 0.267 1812 T C 1.773 176.722 174.700 0.415 0.000 1.046 1812 T CA 0.891 63.188 62.100 0.328 0.000 1.139 1812 T CB -0.215 68.895 68.868 0.403 0.000 0.871 1812 T HN 0.505 nan 8.240 nan 0.000 0.454 1813 W N 1.955 123.493 121.300 0.396 0.000 2.355 1813 W HA -0.164 4.496 4.660 0.001 0.000 0.309 1813 W C 2.091 178.716 176.519 0.178 0.000 1.206 1813 W CA 1.254 58.790 57.345 0.317 0.000 1.284 1813 W CB -0.411 29.318 29.460 0.449 0.000 1.145 1813 W HN 0.225 nan 8.180 nan 0.000 0.502 1814 S N 0.962 116.813 115.700 0.251 0.000 2.400 1814 S HA -0.159 4.311 4.470 0.001 0.000 0.232 1814 S C 2.044 176.645 174.600 0.002 0.000 1.025 1814 S CA 1.520 59.782 58.200 0.103 0.000 0.993 1814 S CB -0.682 62.618 63.200 0.167 0.000 0.808 1814 S HN 0.374 nan 8.310 nan 0.000 0.478 1815 A N 1.925 124.762 122.820 0.029 0.000 1.873 1815 A HA -0.074 4.247 4.320 0.001 0.000 0.215 1815 A C 2.063 179.601 177.584 -0.077 0.000 1.186 1815 A CA 1.302 53.335 52.037 -0.006 0.000 0.616 1815 A CB -0.404 18.611 19.000 0.024 0.000 0.823 1815 A HN 0.433 nan 8.150 nan 0.000 0.442 1816 K N -0.283 120.027 120.400 -0.150 0.000 2.032 1816 K HA -0.146 4.175 4.320 0.001 0.000 0.209 1816 K C 2.006 178.463 176.600 -0.239 0.000 1.048 1816 K CA 1.474 57.617 56.287 -0.241 0.000 0.927 1816 K CB -0.144 32.105 32.500 -0.418 0.000 0.712 1816 K HN 0.417 nan 8.250 nan 0.000 0.441 1817 E N 0.561 120.561 120.200 -0.332 0.000 2.047 1817 E HA -0.160 4.191 4.350 0.001 0.000 0.191 1817 E C 2.137 178.712 176.600 -0.040 0.000 0.987 1817 E CA 1.176 57.454 56.400 -0.203 0.000 0.799 1817 E CB -0.203 29.350 29.700 -0.245 0.000 0.752 1817 E HN 0.314 nan 8.360 nan 0.000 0.449 1818 A N 1.157 123.946 122.820 -0.052 0.000 1.883 1818 A HA -0.159 4.161 4.320 0.001 0.000 0.217 1818 A C 2.638 180.201 177.584 -0.034 0.000 1.186 1818 A CA 1.606 53.626 52.037 -0.028 0.000 0.624 1818 A CB -0.787 18.202 19.000 -0.017 0.000 0.822 1818 A HN 0.130 nan 8.150 nan 0.000 0.444 1819 V N -1.091 118.803 119.914 -0.033 0.000 2.295 1819 V HA -0.251 3.870 4.120 0.001 0.000 0.246 1819 V C 2.298 178.387 176.094 -0.010 0.000 1.049 1819 V CA 2.198 64.480 62.300 -0.030 0.000 1.024 1819 V CB -0.985 30.817 31.823 -0.036 0.000 0.648 1819 V HN 0.654 nan 8.190 nan 0.000 0.447 1820 F N 1.509 121.389 119.950 -0.117 0.000 2.120 1820 F HA -0.218 4.309 4.527 0.001 0.000 0.300 1820 F C 2.300 178.054 175.800 -0.076 0.000 1.095 1820 F CA 1.863 59.801 58.000 -0.104 0.000 1.249 1820 F CB -0.365 38.558 39.000 -0.130 0.000 0.995 1820 F HN 0.076 nan 8.300 nan 0.000 0.480 1821 K N -0.034 120.192 120.400 -0.289 0.000 2.148 1821 K HA -0.105 4.216 4.320 0.001 0.000 0.204 1821 K C 2.264 178.705 176.600 -0.265 0.000 1.050 1821 K CA 1.411 57.489 56.287 -0.348 0.000 0.942 1821 K CB -0.428 31.983 32.500 -0.148 0.000 0.724 1821 K HN 0.424 nan 8.250 nan 0.000 0.446 1822 S N 0.882 116.476 115.700 -0.176 0.000 2.453 1822 S HA -0.006 4.465 4.470 0.001 0.000 0.231 1822 S C 1.182 175.700 174.600 -0.138 0.000 1.005 1822 S CA 0.097 58.221 58.200 -0.126 0.000 0.949 1822 S CB -0.401 62.750 63.200 -0.082 0.000 0.774 1822 S HN 0.065 nan 8.310 nan 0.000 0.510 1833 A N 1.351 124.123 122.820 -0.081 0.000 2.462 1833 A HA 0.538 4.859 4.320 0.001 0.000 0.243 1833 A C 0.403 177.894 177.584 -0.155 0.000 1.076 1833 A CA 0.049 52.032 52.037 -0.089 0.000 0.773 1833 A CB 0.080 19.039 19.000 -0.068 0.000 1.010 1833 A HN 1.465 nan 8.150 nan 0.000 0.493 1834 L N 1.594 122.701 121.223 -0.193 0.000 2.818 1834 L HA 0.230 4.571 4.340 0.001 0.000 0.243 1834 L C 1.845 178.570 176.870 -0.241 0.000 1.185 1834 L CA 0.734 55.409 54.840 -0.274 0.000 0.988 1834 L CB -0.608 41.197 42.059 -0.424 0.000 1.292 1834 L HN 0.909 nan 8.230 nan 0.000 0.519 1835 K N -0.377 119.919 120.400 -0.172 0.000 2.362 1835 K HA -0.146 4.174 4.320 0.001 0.000 0.200 1835 K C 1.041 177.616 176.600 -0.042 0.000 1.046 1835 K CA 0.823 57.043 56.287 -0.112 0.000 0.952 1835 K CB 0.365 32.830 32.500 -0.059 0.000 0.753 1835 K HN 0.260 nan 8.250 nan 0.000 0.466 1836 D N 0.811 121.179 120.400 -0.053 0.000 2.123 1836 D HA -0.123 4.518 4.640 0.001 0.000 0.196 1836 D C 0.479 176.754 176.300 -0.042 0.000 0.992 1836 D CA 1.038 55.032 54.000 -0.010 0.000 0.833 1836 D CB 0.049 40.825 40.800 -0.040 0.000 0.954 1836 D HN 0.229 nan 8.370 nan 0.000 0.455 1837 I N 1.436 121.947 120.570 -0.098 0.000 2.281 1837 I HA 0.109 4.279 4.170 0.001 0.000 0.293 1837 I C 0.395 176.445 176.117 -0.110 0.000 1.085 1837 I CA -0.267 60.962 61.300 -0.119 0.000 1.257 1837 I CB 0.777 38.705 38.000 -0.121 0.000 1.430 1837 I HN -0.178 nan 8.210 nan 0.000 0.489 1838 E N 7.200 127.335 120.200 -0.109 0.000 2.166 1838 E HA 0.426 4.777 4.350 0.001 0.000 0.275 1838 E C -1.037 175.528 176.600 -0.058 0.000 0.941 1838 E CA -0.803 55.570 56.400 -0.046 0.000 0.784 1838 E CB 1.301 31.023 29.700 0.037 0.000 1.115 1838 E HN 0.373 nan 8.360 nan 0.000 0.399 1839 I N 5.613 126.167 120.570 -0.026 0.000 2.339 1839 I HA 0.184 4.355 4.170 0.001 0.000 0.290 1839 I C 0.009 176.079 176.117 -0.078 0.000 0.994 1839 I CA -0.903 60.367 61.300 -0.050 0.000 1.191 1839 I CB 0.774 38.757 38.000 -0.029 0.000 1.343 1839 I HN 0.321 nan 8.210 nan 0.000 0.458 1840 V N 6.597 126.453 119.914 -0.097 0.000 2.417 1840 V HA 0.834 4.955 4.120 0.001 0.000 0.291 1840 V C -0.124 175.861 176.094 -0.182 0.000 1.024 1840 V CA -0.571 61.658 62.300 -0.119 0.000 0.861 1840 V CB 1.807 33.596 31.823 -0.056 0.000 0.985 1840 V HN 0.905 nan 8.190 nan 0.000 0.436 1847 P HA 0.560 nan 4.420 nan 0.000 0.271 1847 P C -0.301 176.966 177.300 -0.055 0.000 1.218 1847 P CA 0.165 63.222 63.100 -0.071 0.000 0.780 1847 P CB 1.073 32.736 31.700 -0.062 0.000 0.901 1848 A N 1.902 124.684 122.820 -0.063 0.000 2.374 1848 A HA 0.606 4.926 4.320 0.001 0.000 0.317 1848 A C -0.776 176.771 177.584 -0.061 0.000 1.094 1848 A CA -0.652 51.354 52.037 -0.052 0.000 0.765 1848 A CB 1.210 20.184 19.000 -0.044 0.000 1.268 1848 A HN 0.337 nan 8.150 nan 0.000 0.438 1849 V N 1.709 121.586 119.914 -0.061 0.000 2.439 1849 V HA 0.429 4.550 4.120 0.001 0.000 0.282 1849 V C -0.091 175.944 176.094 -0.098 0.000 1.039 1849 V CA -0.268 61.985 62.300 -0.078 0.000 0.913 1849 V CB 1.162 32.942 31.823 -0.072 0.000 0.983 1849 V HN 0.920 nan 8.190 nan 0.000 0.460 1850 E N 4.648 124.760 120.200 -0.147 0.000 2.244 1850 E HA 0.493 4.843 4.350 0.001 0.000 0.260 1850 E C -1.280 175.048 176.600 -0.453 0.000 0.884 1850 E CA -0.521 55.742 56.400 -0.227 0.000 0.777 1850 E CB 2.174 31.773 29.700 -0.168 0.000 1.197 1850 E HN 0.534 nan 8.360 nan 0.000 0.416 1851 L N 2.879 123.876 121.223 -0.378 0.000 2.379 1851 L HA 0.526 4.867 4.340 0.001 0.000 0.269 1851 L C -0.034 176.570 176.870 -0.444 0.000 1.084 1851 L CA -0.409 54.212 54.840 -0.365 0.000 0.802 1851 L CB 0.682 42.650 42.059 -0.151 0.000 1.175 1851 L HN 0.570 nan 8.230 nan 0.000 0.448 1852 H N -0.499 118.560 119.070 -0.018 0.000 2.977 1852 H HA 0.517 5.074 4.556 0.001 0.000 0.350 1852 H C 0.431 175.749 175.328 -0.017 0.000 1.238 1852 H CA -0.192 55.846 56.048 -0.016 0.000 1.124 1852 H CB 1.693 31.444 29.762 -0.018 0.000 1.866 1852 H HN 0.773 nan 8.280 nan 0.000 0.550 1853 G N 0.902 109.780 108.800 0.130 0.000 2.614 1853 G HA2 -0.442 3.518 3.960 0.001 0.000 0.303 1853 G HA3 -0.442 3.518 3.960 0.001 0.000 0.303 1853 G C 0.947 175.868 174.900 0.035 0.000 1.270 1853 G CA 0.756 45.891 45.100 0.058 0.000 0.988 1853 G HN 0.713 nan 8.290 nan 0.000 0.551 1854 N N 1.034 119.745 118.700 0.019 0.000 2.104 1854 N HA -0.133 4.608 4.740 0.001 0.000 0.190 1854 N C 2.696 178.216 175.510 0.016 0.000 1.024 1854 N CA 2.296 55.354 53.050 0.012 0.000 0.853 1854 N CB -0.740 37.748 38.487 0.002 0.000 1.008 1854 N HN 0.900 nan 8.380 nan 0.000 0.424 1855 A N 1.664 124.490 122.820 0.011 0.000 1.903 1855 A HA -0.243 4.078 4.320 0.001 0.000 0.219 1855 A C 2.234 179.822 177.584 0.007 0.000 1.191 1855 A CA 1.895 53.939 52.037 0.011 0.000 0.638 1855 A CB -0.613 18.378 19.000 -0.015 0.000 0.823 1855 A HN 0.325 nan 8.150 nan 0.000 0.451 1856 K N -0.335 120.067 120.400 0.004 0.000 2.057 1856 K HA -0.155 4.166 4.320 0.001 0.000 0.206 1856 K C 2.077 178.681 176.600 0.006 0.000 1.050 1856 K CA 1.605 57.892 56.287 -0.001 0.000 0.935 1856 K CB -0.171 32.338 32.500 0.016 0.000 0.715 1856 K HN 0.506 nan 8.250 nan 0.000 0.439 1857 K N 0.236 120.643 120.400 0.013 0.000 1.991 1857 K HA -0.120 4.200 4.320 0.001 0.000 0.212 1857 K C 2.165 178.771 176.600 0.009 0.000 1.049 1857 K CA 1.489 57.782 56.287 0.011 0.000 0.932 1857 K CB -0.291 32.217 32.500 0.013 0.000 0.717 1857 K HN 0.166 nan 8.250 nan 0.000 0.441 1858 A N 1.310 124.139 122.820 0.016 0.000 2.076 1858 A HA -0.144 4.177 4.320 0.001 0.000 0.220 1858 A C 2.262 179.852 177.584 0.009 0.000 1.160 1858 A CA 1.897 53.945 52.037 0.019 0.000 0.653 1858 A CB -0.642 18.381 19.000 0.039 0.000 0.801 1858 A HN 0.387 nan 8.150 nan 0.000 0.455 1859 A N -0.222 122.601 122.820 0.004 0.000 1.878 1859 A HA -0.027 4.294 4.320 0.001 0.000 0.213 1859 A C 1.874 179.451 177.584 -0.012 0.000 1.192 1859 A CA 1.285 53.317 52.037 -0.009 0.000 0.619 1859 A CB -0.371 18.620 19.000 -0.015 0.000 0.837 1859 A HN 0.572 nan 8.150 nan 0.000 0.446 1860 E N -0.243 119.952 120.200 -0.007 0.000 2.106 1860 E HA -0.182 4.169 4.350 0.001 0.000 0.192 1860 E C 1.828 178.424 176.600 -0.006 0.000 0.984 1860 E CA 1.062 57.458 56.400 -0.007 0.000 0.806 1860 E CB -0.123 29.575 29.700 -0.003 0.000 0.750 1860 E HN 0.744 nan 8.360 nan 0.000 0.458 1861 E N 0.055 120.253 120.200 -0.003 0.000 2.472 1861 E HA -0.094 4.257 4.350 0.001 0.000 0.200 1861 E C 1.140 177.736 176.600 -0.006 0.000 1.046 1861 E CA 0.569 56.967 56.400 -0.002 0.000 0.871 1861 E CB 0.140 29.841 29.700 0.002 0.000 0.806 1861 E HN 0.219 nan 8.360 nan 0.000 0.533 1862 A N -0.598 122.215 122.820 -0.011 0.000 2.431 1862 A HA 0.382 4.702 4.320 0.001 0.000 0.239 1862 A C 1.428 179.000 177.584 -0.019 0.000 1.230 1862 A CA 0.586 52.612 52.037 -0.017 0.000 0.928 1862 A CB 0.436 19.421 19.000 -0.025 0.000 1.006 1862 A HN 0.307 nan 8.150 nan 0.000 0.520 1863 G N -0.748 108.043 108.800 -0.016 0.000 2.136 1863 G HA2 -0.182 3.778 3.960 0.001 0.000 0.242 1863 G HA3 -0.182 3.778 3.960 0.001 0.000 0.242 1863 G C 0.126 175.014 174.900 -0.020 0.000 0.989 1863 G CA 0.107 45.197 45.100 -0.016 0.000 0.682 1863 G HN 0.806 nan 8.290 nan 0.000 0.522 1864 V N 1.681 121.582 119.914 -0.022 0.000 2.439 1864 V HA 0.424 4.544 4.120 0.001 0.000 0.271 1864 V C 1.768 177.848 176.094 -0.024 0.000 1.040 1864 V CA 1.174 63.458 62.300 -0.027 0.000 1.002 1864 V CB 1.019 32.823 31.823 -0.032 0.000 1.000 1864 V HN 0.732 nan 8.190 nan 0.000 0.477 1865 T N 0.176 114.716 114.554 -0.023 0.000 3.037 1865 T HA 0.150 4.500 4.350 0.001 0.000 0.251 1865 T C 0.272 174.958 174.700 -0.023 0.000 1.079 1865 T CA 0.363 62.450 62.100 -0.021 0.000 1.067 1865 T CB 0.225 69.082 68.868 -0.018 0.000 0.948 1865 T HN 0.590 nan 8.240 nan 0.000 0.496 1866 D N -0.477 119.907 120.400 -0.027 0.000 2.706 1866 D HA 0.474 5.115 4.640 0.001 0.000 0.225 1866 D C -1.842 174.438 176.300 -0.033 0.000 1.241 1866 D CA -0.438 53.544 54.000 -0.029 0.000 0.784 1866 D CB 2.248 43.034 40.800 -0.025 0.000 1.521 1866 D HN 0.047 nan 8.370 nan 0.000 0.461 1867 V N 3.425 123.317 119.914 -0.037 0.000 2.588 1867 V HA 0.578 4.698 4.120 0.001 0.000 0.304 1867 V C -0.310 175.762 176.094 -0.037 0.000 1.042 1867 V CA -0.817 61.459 62.300 -0.040 0.000 0.877 1867 V CB 1.866 33.661 31.823 -0.046 0.000 0.996 1867 V HN 0.370 nan 8.190 nan 0.000 0.425 1868 K N 2.772 123.152 120.400 -0.033 0.000 2.267 1868 K HA 0.845 5.165 4.320 0.001 0.000 0.246 1868 K C -1.192 175.392 176.600 -0.028 0.000 0.954 1868 K CA -0.776 55.493 56.287 -0.029 0.000 0.824 1868 K CB 3.001 35.487 32.500 -0.023 0.000 1.167 1868 K HN 0.426 nan 8.250 nan 0.000 0.431 1869 V N 0.014 119.914 119.914 -0.025 0.000 2.888 1869 V HA 0.524 4.645 4.120 0.001 0.000 0.309 1869 V C -1.305 174.783 176.094 -0.011 0.000 1.114 1869 V CA -0.413 61.875 62.300 -0.019 0.000 0.940 1869 V CB 2.342 34.150 31.823 -0.024 0.000 1.021 1869 V HN 0.853 nan 8.190 nan 0.000 0.426 1870 S N 5.231 120.930 115.700 -0.001 0.000 2.548 1870 S HA 0.845 5.315 4.470 0.001 0.000 0.286 1870 S C -1.204 173.411 174.600 0.024 0.000 1.098 1870 S CA -0.563 57.641 58.200 0.008 0.000 0.930 1870 S CB 1.400 64.604 63.200 0.006 0.000 1.070 1870 S HN 0.600 nan 8.310 nan 0.000 0.480 1871 I N 2.087 122.679 120.570 0.037 0.000 2.730 1871 I HA 0.629 4.800 4.170 0.001 0.000 0.298 1871 I C -0.349 175.812 176.117 0.073 0.000 1.089 1871 I CA -0.556 60.785 61.300 0.068 0.000 1.041 1871 I CB 2.328 40.382 38.000 0.090 0.000 1.235 1871 I HN 0.539 nan 8.210 nan 0.000 0.423 1872 S N 2.434 118.190 115.700 0.094 0.000 2.550 1872 S HA 0.714 5.185 4.470 0.001 0.000 0.270 1872 S C -1.580 173.099 174.600 0.132 0.000 1.145 1872 S CA -0.541 57.695 58.200 0.059 0.000 0.852 1872 S CB 1.295 64.504 63.200 0.014 0.000 1.119 1872 S HN 0.849 nan 8.310 nan 0.000 0.465 1873 H N 0.082 119.185 119.070 0.055 0.000 3.008 1873 H HA 0.829 5.386 4.556 0.001 0.000 0.354 1873 H C -1.005 174.349 175.328 0.044 0.000 1.252 1873 H CA -0.774 55.307 56.048 0.056 0.000 1.117 1873 H CB 0.956 30.759 29.762 0.069 0.000 1.857 1873 H HN 0.532 nan 8.280 nan 0.000 0.547 1874 D N -0.413 120.082 120.400 0.159 0.000 2.831 1874 D HA 0.174 4.814 4.640 0.001 0.000 0.240 1874 D C 0.171 176.589 176.300 0.197 0.000 1.183 1874 D CA -0.549 53.517 54.000 0.109 0.000 1.079 1874 D CB -0.015 40.815 40.800 0.051 0.000 1.262 1874 D HN 0.459 nan 8.370 nan 0.000 0.634 1875 D N -1.072 119.397 120.400 0.114 0.000 2.219 1875 D HA 0.031 4.672 4.640 0.001 0.000 0.205 1875 D C 1.807 178.153 176.300 0.077 0.000 0.970 1875 D CA 0.743 54.799 54.000 0.094 0.000 0.851 1875 D CB 0.132 40.967 40.800 0.059 0.000 0.943 1875 D HN 0.272 nan 8.370 nan 0.000 0.488 1876 L N -0.675 120.593 121.223 0.075 0.000 2.253 1876 L HA 0.112 4.453 4.340 0.001 0.000 0.205 1876 L C 0.936 177.847 176.870 0.068 0.000 1.078 1876 L CA 0.319 55.194 54.840 0.059 0.000 0.805 1876 L CB 0.173 42.262 42.059 0.049 0.000 0.963 1876 L HN 0.021 nan 8.230 nan 0.000 0.459 1877 Q N -1.115 118.742 119.800 0.095 0.000 2.633 1877 Q HA 0.664 5.004 4.340 0.001 0.000 0.289 1877 Q C -1.753 174.337 176.000 0.149 0.000 0.940 1877 Q CA -0.909 54.956 55.803 0.104 0.000 0.785 1877 Q CB 2.173 30.963 28.738 0.086 0.000 1.467 1877 Q HN -0.071 nan 8.270 nan 0.000 0.401 1878 A N 1.030 123.943 122.820 0.155 0.000 2.340 1878 A HA 0.814 5.135 4.320 0.001 0.000 0.331 1878 A C -0.901 176.775 177.584 0.153 0.000 1.140 1878 A CA -0.623 51.529 52.037 0.192 0.000 0.801 1878 A CB 1.830 20.949 19.000 0.198 0.000 1.234 1878 A HN 0.466 nan 8.150 nan 0.000 0.469 1879 V N 0.321 120.317 119.914 0.136 0.000 2.789 1879 V HA 0.825 4.945 4.120 0.001 0.000 0.311 1879 V C 0.098 176.246 176.094 0.089 0.000 1.073 1879 V CA -0.232 62.129 62.300 0.100 0.000 0.921 1879 V CB 1.645 33.512 31.823 0.073 0.000 1.009 1879 V HN 1.448 nan 8.190 nan 0.000 0.426 1880 A N 3.305 126.167 122.820 0.071 0.000 2.449 1880 A HA 0.944 5.265 4.320 0.001 0.000 0.302 1880 A C -1.336 176.265 177.584 0.028 0.000 1.048 1880 A CA -0.601 51.467 52.037 0.051 0.000 0.708 1880 A CB 2.088 21.119 19.000 0.051 0.000 1.274 1880 A HN 0.737 nan 8.150 nan 0.000 0.410 1881 V N 0.818 120.742 119.914 0.016 0.000 2.656 1881 V HA 0.816 4.936 4.120 0.001 0.000 0.307 1881 V C 0.204 176.294 176.094 -0.007 0.000 1.051 1881 V CA -0.178 62.124 62.300 0.003 0.000 0.893 1881 V CB 1.583 33.408 31.823 0.004 0.000 0.999 1881 V HN 1.467 nan 8.190 nan 0.000 0.426 1882 A N 3.820 126.629 122.820 -0.018 0.000 2.401 1882 A HA 0.974 5.295 4.320 0.001 0.000 0.310 1882 A C -0.817 176.748 177.584 -0.031 0.000 1.075 1882 A CA -0.658 51.364 52.037 -0.026 0.000 0.746 1882 A CB 2.105 21.085 19.000 -0.034 0.000 1.277 1882 A HN 1.526 nan 8.150 nan 0.000 0.425 1883 V N 0.206 120.101 119.914 -0.031 0.000 2.588 1883 V HA 0.869 4.990 4.120 0.001 0.000 0.304 1883 V C -0.133 175.939 176.094 -0.036 0.000 1.042 1883 V CA -0.206 62.074 62.300 -0.033 0.000 0.877 1883 V CB 0.981 32.788 31.823 -0.026 0.000 0.996 1883 V HN 1.323 nan 8.190 nan 0.000 0.425 1884 S N 2.768 118.443 115.700 -0.042 0.000 2.537 1884 S HA 0.832 5.302 4.470 0.001 0.000 0.301 1884 S C -0.105 174.474 174.600 -0.036 0.000 1.092 1884 S CA -0.502 57.673 58.200 -0.042 0.000 1.048 1884 S CB 1.908 65.076 63.200 -0.052 0.000 1.053 1884 S HN 0.912 nan 8.310 nan 0.000 0.501 1885 T N 0.000 114.535 114.554 -0.032 0.000 3.816 1885 T HA 0.000 4.351 4.350 0.001 0.000 0.228 1885 T CA 0.000 62.084 62.100 -0.027 0.000 1.349 1885 T CB 0.000 68.854 68.868 -0.023 0.000 0.612 1885 T HN 0.000 nan 8.240 nan 0.000 0.658