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 3hwj_1_B DATA FIRST_RESID 1723 DATA SEQUENCE NRFTKTSQGR SWNTGNGSPD AICFAVDKPG IVVVGFAVYG GGGIHEYELE DATA SEQUENCE VLVDDSXXXX XXXXXXRWTS LELVKGTYTT DDSPSDIAEI RLDKVVPLKE DATA SEQUENCE NVKYAVRLRN YGSRTANGDG GXTTVQCPDG VTFTFSTCSL SSNGTNQTRG DATA SEQUENCE QIPQILYYRS 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 1723 N HA 0.000 nan 4.740 nan 0.000 0.220 1723 N C 0.000 175.389 175.510 -0.201 0.000 1.280 1723 N CA 0.000 52.971 53.050 -0.131 0.000 0.885 1723 N CB 0.000 38.470 38.487 -0.029 0.000 1.341 1724 R N 1.534 121.765 120.500 -0.449 0.000 2.241 1724 R HA 0.030 4.371 4.340 0.002 0.000 0.224 1724 R C -0.214 175.746 176.300 -0.566 0.000 1.101 1724 R CA 0.818 56.533 56.100 -0.642 0.000 0.995 1724 R CB -0.268 29.238 30.300 -1.324 0.000 0.870 1724 R HN 0.191 nan 8.270 nan 0.000 0.463 1725 F N 0.924 120.785 119.950 -0.150 0.000 2.403 1725 F HA 0.241 4.769 4.527 0.001 0.000 0.326 1725 F C 1.652 177.421 175.800 -0.051 0.000 1.081 1725 F CA -0.734 57.212 58.000 -0.090 0.000 1.041 1725 F CB 1.749 40.712 39.000 -0.063 0.000 1.234 1725 F HN -0.076 nan 8.300 nan 0.000 0.503 1726 T N -2.628 112.034 114.554 0.180 0.000 3.023 1726 T HA 0.359 4.710 4.350 0.002 0.000 0.253 1726 T C 0.034 174.774 174.700 0.067 0.000 1.038 1726 T CA -0.075 62.080 62.100 0.092 0.000 0.962 1726 T CB -0.260 68.644 68.868 0.061 0.000 1.018 1726 T HN 0.502 nan 8.240 nan 0.000 0.521 1727 K N 0.440 120.877 120.400 0.061 0.000 2.508 1727 K HA 0.640 4.961 4.320 0.002 0.000 0.260 1727 K C -1.456 175.104 176.600 -0.065 0.000 0.949 1727 K CA -0.847 55.438 56.287 -0.003 0.000 0.834 1727 K CB 2.284 34.768 32.500 -0.027 0.000 1.365 1727 K HN -0.109 nan 8.250 nan 0.000 0.437 1728 T N 0.888 115.394 114.554 -0.081 0.000 2.861 1728 T HA 0.263 4.614 4.350 0.002 0.000 0.287 1728 T C -0.376 174.222 174.700 -0.171 0.000 1.003 1728 T CA -0.880 61.120 62.100 -0.166 0.000 0.977 1728 T CB 1.433 70.275 68.868 -0.043 0.000 0.996 1728 T HN 0.697 nan 8.240 nan 0.000 0.448 1729 S N 2.109 117.658 115.700 -0.252 0.000 2.558 1729 S HA -0.029 4.442 4.470 0.002 0.000 0.287 1729 S C 1.376 175.912 174.600 -0.107 0.000 1.321 1729 S CA -0.436 57.663 58.200 -0.168 0.000 1.048 1729 S CB 0.724 63.814 63.200 -0.184 0.000 0.844 1729 S HN 0.869 nan 8.310 nan 0.000 0.512 1730 Q N 2.570 122.330 119.800 -0.066 0.000 2.084 1730 Q HA 0.006 4.347 4.340 0.002 0.000 0.202 1730 Q C 0.956 176.935 176.000 -0.034 0.000 0.978 1730 Q CA 1.392 57.171 55.803 -0.040 0.000 0.844 1730 Q CB -0.467 28.255 28.738 -0.027 0.000 0.898 1730 Q HN 0.904 nan 8.270 nan 0.000 0.426 1731 G N -0.319 108.459 108.800 -0.038 0.000 2.990 1731 G HA2 0.488 4.449 3.960 0.002 0.000 0.208 1731 G HA3 0.488 4.449 3.960 0.002 0.000 0.208 1731 G C -1.004 173.881 174.900 -0.025 0.000 1.334 1731 G CA -0.894 44.193 45.100 -0.022 0.000 1.024 1731 G HN 0.154 nan 8.290 nan 0.000 0.574 1732 R N 0.696 121.196 120.500 -0.000 0.000 2.332 1732 R HA 0.325 4.666 4.340 0.002 0.000 0.306 1732 R C 0.073 176.390 176.300 0.029 0.000 1.117 1732 R CA -0.087 56.026 56.100 0.020 0.000 1.108 1732 R CB 1.145 31.471 30.300 0.043 0.000 1.126 1732 R HN 0.489 nan 8.270 nan 0.000 0.548 1733 S N 0.463 116.189 115.700 0.042 0.000 2.603 1733 S HA 0.088 4.559 4.470 0.002 0.000 0.232 1733 S C 0.071 174.711 174.600 0.066 0.000 1.016 1733 S CA -0.658 57.565 58.200 0.037 0.000 0.976 1733 S CB 0.424 63.636 63.200 0.022 0.000 0.921 1733 S HN 0.589 nan 8.310 nan 0.000 0.516 1734 W N 3.572 124.817 121.300 -0.090 0.000 2.387 1734 W HA 0.446 5.107 4.660 0.002 0.000 0.310 1734 W C -1.177 175.310 176.519 -0.053 0.000 1.181 1734 W CA -0.806 56.486 57.345 -0.089 0.000 1.333 1734 W CB 0.193 29.575 29.460 -0.130 0.000 1.286 1734 W HN 0.165 nan 8.180 nan 0.000 0.455 1735 N N 1.951 120.413 118.700 -0.398 0.000 2.518 1735 N HA -0.037 4.704 4.740 0.002 0.000 0.266 1735 N C 1.539 176.946 175.510 -0.173 0.000 1.196 1735 N CA 0.615 53.526 53.050 -0.231 0.000 0.947 1735 N CB 1.249 39.581 38.487 -0.258 0.000 1.098 1735 N HN 0.356 nan 8.380 nan 0.000 0.450 1736 T N -0.910 113.626 114.554 -0.030 0.000 3.035 1736 T HA 0.048 4.399 4.350 0.002 0.000 0.268 1736 T C 1.424 176.069 174.700 -0.091 0.000 1.109 1736 T CA 0.411 62.507 62.100 -0.005 0.000 1.119 1736 T CB -0.536 68.355 68.868 0.039 0.000 0.900 1736 T HN 0.700 nan 8.240 nan 0.000 0.503 1737 G N 2.117 110.851 108.800 -0.111 0.000 2.249 1737 G HA2 -0.372 3.589 3.960 0.002 0.000 0.273 1737 G HA3 -0.372 3.589 3.960 0.002 0.000 0.273 1737 G C 0.297 175.124 174.900 -0.122 0.000 1.036 1737 G CA 0.529 45.558 45.100 -0.118 0.000 0.824 1737 G HN 0.958 nan 8.290 nan 0.000 0.504 1738 N N -1.679 116.947 118.700 -0.122 0.000 2.714 1738 N HA 0.003 4.744 4.740 0.002 0.000 0.252 1738 N C 1.710 177.001 175.510 -0.365 0.000 1.014 1738 N CA 2.848 55.821 53.050 -0.128 0.000 0.735 1738 N CB -1.076 37.411 38.487 0.000 0.000 0.924 1738 N HN 2.233 nan 8.380 nan 0.000 0.540 1739 G N -2.296 106.063 108.800 -0.735 0.000 2.194 1739 G HA2 -0.247 3.714 3.960 0.002 0.000 0.236 1739 G HA3 -0.247 3.714 3.960 0.002 0.000 0.236 1739 G C 0.106 174.841 174.900 -0.274 0.000 0.987 1739 G CA 0.367 44.964 45.100 -0.839 0.000 0.635 1739 G HN 0.985 nan 8.290 nan 0.000 0.520 1740 S N 3.050 118.646 115.700 -0.172 0.000 2.525 1740 S HA 0.475 4.946 4.470 0.002 0.000 0.285 1740 S C -1.769 172.799 174.600 -0.054 0.000 1.283 1740 S CA -0.488 57.664 58.200 -0.080 0.000 1.072 1740 S CB 0.738 63.897 63.200 -0.068 0.000 0.867 1740 S HN 0.304 nan 8.310 nan 0.000 0.492 1741 P HA 0.152 nan 4.420 nan 0.000 0.267 1741 P C -0.769 176.542 177.300 0.019 0.000 1.209 1741 P CA -0.160 62.935 63.100 -0.009 0.000 0.763 1741 P CB 0.375 32.066 31.700 -0.015 0.000 0.816 1742 D N 1.857 122.282 120.400 0.042 0.000 2.256 1742 D HA 0.508 5.149 4.640 0.002 0.000 0.250 1742 D C -0.034 176.271 176.300 0.008 0.000 1.093 1742 D CA 0.196 54.241 54.000 0.075 0.000 0.882 1742 D CB 1.721 42.601 40.800 0.133 0.000 1.185 1742 D HN 0.350 nan 8.370 nan 0.000 0.437 1743 A N 1.989 124.813 122.820 0.007 0.000 2.572 1743 A HA 0.689 5.010 4.320 0.002 0.000 0.295 1743 A C -1.421 176.162 177.584 -0.001 0.000 1.072 1743 A CA -0.561 51.450 52.037 -0.042 0.000 0.691 1743 A CB 1.611 20.555 19.000 -0.094 0.000 1.291 1743 A HN 0.420 nan 8.150 nan 0.000 0.404 1744 I N 0.339 120.916 120.570 0.011 0.000 2.802 1744 I HA 0.625 4.796 4.170 0.002 0.000 0.298 1744 I C -0.646 175.590 176.117 0.198 0.000 1.176 1744 I CA -0.364 61.001 61.300 0.108 0.000 1.025 1744 I CB 1.838 39.903 38.000 0.108 0.000 1.243 1744 I HN 0.968 nan 8.210 nan 0.000 0.424 1745 C N 7.578 127.022 119.300 0.240 0.000 2.366 1745 C HA 0.921 5.382 4.460 0.002 0.000 0.345 1745 C C -0.765 174.464 174.990 0.397 0.000 1.209 1745 C CA -0.445 58.715 59.018 0.237 0.000 2.050 1745 C CB -0.021 27.839 27.740 0.200 0.000 2.359 1745 C HN 0.662 nan 8.230 nan 0.000 0.527 1746 F N 3.138 123.209 119.950 0.200 0.000 2.668 1746 F HA 0.889 5.417 4.527 0.002 0.000 0.309 1746 F C -0.579 175.272 175.800 0.084 0.000 1.117 1746 F CA -0.323 57.722 58.000 0.076 0.000 0.951 1746 F CB 1.004 40.057 39.000 0.088 0.000 1.323 1746 F HN 0.912 nan 8.300 nan 0.000 0.451 1747 A N 1.118 123.968 122.820 0.051 0.000 2.609 1747 A HA 0.896 5.217 4.320 0.002 0.000 0.291 1747 A C -1.415 176.055 177.584 -0.190 0.000 1.096 1747 A CA -0.318 51.698 52.037 -0.035 0.000 0.684 1747 A CB 1.561 20.534 19.000 -0.044 0.000 1.282 1747 A HN 2.034 nan 8.150 nan 0.000 0.412 1748 V N -1.400 118.363 119.914 -0.253 0.000 3.040 1748 V HA 0.738 4.859 4.120 0.002 0.000 0.312 1748 V C 0.207 176.159 176.094 -0.237 0.000 1.115 1748 V CA -0.046 62.009 62.300 -0.408 0.000 0.998 1748 V CB 1.795 33.218 31.823 -0.668 0.000 1.042 1748 V HN 0.976 nan 8.190 nan 0.000 0.433 1749 D N 1.832 122.101 120.400 -0.219 0.000 2.214 1749 D HA 0.147 4.788 4.640 0.002 0.000 0.217 1749 D C 1.119 177.343 176.300 -0.127 0.000 0.973 1749 D CA 1.236 55.154 54.000 -0.137 0.000 0.880 1749 D CB -0.693 40.047 40.800 -0.100 0.000 1.031 1749 D HN 1.005 nan 8.370 nan 0.000 0.468 1750 K N 1.918 122.234 120.400 -0.140 0.000 2.527 1750 K HA 0.233 4.554 4.320 0.002 0.000 0.278 1750 K C -2.183 174.353 176.600 -0.106 0.000 0.981 1750 K CA -0.654 55.572 56.287 -0.102 0.000 1.009 1750 K CB -1.299 31.150 32.500 -0.086 0.000 0.895 1750 K HN 0.285 nan 8.250 nan 0.000 0.493 1751 P HA 0.407 nan 4.420 nan 0.000 0.278 1751 P C 0.682 177.950 177.300 -0.054 0.000 1.266 1751 P CA 0.883 63.949 63.100 -0.058 0.000 0.807 1751 P CB 0.981 32.660 31.700 -0.035 0.000 1.094 1752 G N 0.240 109.007 108.800 -0.054 0.000 2.176 1752 G HA2 -0.216 3.745 3.960 0.002 0.000 0.252 1752 G HA3 -0.216 3.745 3.960 0.002 0.000 0.252 1752 G C 0.008 174.854 174.900 -0.089 0.000 1.024 1752 G CA -0.233 44.836 45.100 -0.051 0.000 0.755 1752 G HN 0.476 nan 8.290 nan 0.000 0.507 1753 I N 0.429 120.925 120.570 -0.123 0.000 2.365 1753 I HA 0.412 4.582 4.170 0.002 0.000 0.291 1753 I C 0.349 176.335 176.117 -0.218 0.000 1.004 1753 I CA -0.728 60.479 61.300 -0.154 0.000 1.311 1753 I CB 1.604 39.483 38.000 -0.202 0.000 1.401 1753 I HN -0.115 nan 8.210 nan 0.000 0.491 1754 V N 7.080 126.783 119.914 -0.351 0.000 2.444 1754 V HA 0.265 4.386 4.120 0.002 0.000 0.294 1754 V C -0.027 175.903 176.094 -0.273 0.000 1.022 1754 V CA -0.805 61.261 62.300 -0.389 0.000 0.850 1754 V CB 1.906 33.328 31.823 -0.668 0.000 0.992 1754 V HN 0.537 nan 8.190 nan 0.000 0.426 1755 V N 5.148 124.981 119.914 -0.135 0.000 2.509 1755 V HA 0.616 4.737 4.120 0.002 0.000 0.284 1755 V C 0.657 176.694 176.094 -0.095 0.000 1.047 1755 V CA 0.500 62.736 62.300 -0.107 0.000 0.952 1755 V CB 1.578 33.304 31.823 -0.161 0.000 0.988 1755 V HN 0.847 nan 8.190 nan 0.000 0.469 1756 V N 1.844 121.695 119.914 -0.106 0.000 3.570 1756 V HA 0.863 4.984 4.120 0.002 0.000 0.257 1756 V C 0.853 176.874 176.094 -0.121 0.000 1.272 1756 V CA 1.010 63.286 62.300 -0.040 0.000 1.079 1756 V CB -0.262 31.594 31.823 0.054 0.000 0.829 1756 V HN 1.685 nan 8.190 nan 0.000 0.454 1757 G N -0.263 108.339 108.800 -0.330 0.000 2.356 1757 G HA2 0.482 4.443 3.960 0.002 0.000 0.281 1757 G HA3 0.482 4.443 3.960 0.002 0.000 0.281 1757 G C -1.924 172.449 174.900 -0.877 0.000 1.246 1757 G CA -0.508 44.342 45.100 -0.415 0.000 0.889 1757 G HN 0.181 nan 8.290 nan 0.000 0.486 1758 F N 0.325 120.210 119.950 -0.108 0.000 2.599 1758 F HA 0.781 5.309 4.527 0.001 0.000 0.311 1758 F C 0.530 176.199 175.800 -0.218 0.000 1.076 1758 F CA -0.456 57.442 58.000 -0.169 0.000 0.937 1758 F CB 2.485 41.385 39.000 -0.167 0.000 1.282 1758 F HN 0.722 nan 8.300 nan 0.000 0.460 1759 A N 1.596 124.366 122.820 -0.083 0.000 2.301 1759 A HA 0.811 5.132 4.320 0.002 0.000 0.312 1759 A C -0.769 176.647 177.584 -0.279 0.000 1.182 1759 A CA -0.562 51.351 52.037 -0.207 0.000 0.826 1759 A CB 0.721 19.581 19.000 -0.233 0.000 1.134 1759 A HN 0.940 nan 8.150 nan 0.000 0.501 1760 V N -0.160 119.519 119.914 -0.391 0.000 3.001 1760 V HA 0.709 4.830 4.120 0.002 0.000 0.314 1760 V C -0.988 174.859 176.094 -0.412 0.000 1.099 1760 V CA -1.135 60.913 62.300 -0.421 0.000 0.989 1760 V CB 1.156 32.687 31.823 -0.486 0.000 1.040 1760 V HN 0.685 nan 8.190 nan 0.000 0.434 1761 Y N 1.713 121.907 120.300 -0.177 0.000 2.319 1761 Y HA 0.726 5.277 4.550 0.001 0.000 0.328 1761 Y C 1.111 177.017 175.900 0.010 0.000 1.133 1761 Y CA 1.236 59.274 58.100 -0.102 0.000 1.265 1761 Y CB 1.550 39.925 38.460 -0.142 0.000 1.218 1761 Y HN 1.100 nan 8.280 nan 0.000 0.508 1762 G N 0.122 109.088 108.800 0.277 0.000 3.122 1762 G HA2 0.637 4.598 3.960 0.002 0.000 0.180 1762 G HA3 0.637 4.598 3.960 0.002 0.000 0.180 1762 G C -0.329 174.704 174.900 0.221 0.000 1.279 1762 G CA -0.541 44.753 45.100 0.324 0.000 0.987 1762 G HN 1.115 nan 8.290 nan 0.000 0.589 1763 G N -2.951 105.994 108.800 0.242 0.000 2.674 1763 G HA2 0.473 4.434 3.960 0.002 0.000 0.686 1763 G HA3 0.473 4.434 3.960 0.002 0.000 0.686 1763 G C 0.756 175.818 174.900 0.269 0.000 1.195 1763 G CA 0.567 45.779 45.100 0.188 0.000 0.776 1763 G HN 2.495 nan 8.290 nan 0.000 0.654 1764 G N -0.451 108.442 108.800 0.155 0.000 2.272 1764 G HA2 0.431 4.392 3.960 0.002 0.000 0.280 1764 G HA3 0.431 4.392 3.960 0.002 0.000 0.280 1764 G C 1.855 176.747 174.900 -0.013 0.000 1.067 1764 G CA 0.900 46.064 45.100 0.107 0.000 0.902 1764 G HN 3.260 nan 8.290 nan 0.000 0.500 1765 G N -0.748 108.035 108.800 -0.029 0.000 2.525 1765 G HA2 -0.024 3.937 3.960 0.002 0.000 0.248 1765 G HA3 -0.024 3.937 3.960 0.002 0.000 0.248 1765 G C 0.089 174.797 174.900 -0.320 0.000 1.238 1765 G CA -0.135 44.881 45.100 -0.140 0.000 0.926 1765 G HN 1.229 nan 8.290 nan 0.000 0.574 1766 I N 2.663 123.034 120.570 -0.331 0.000 2.496 1766 I HA 0.310 4.481 4.170 0.002 0.000 0.285 1766 I C 0.441 176.198 176.117 -0.600 0.000 1.080 1766 I CA -0.028 61.072 61.300 -0.334 0.000 1.404 1766 I CB 0.370 38.273 38.000 -0.163 0.000 1.403 1766 I HN 0.413 nan 8.210 nan 0.000 0.539 1767 H N 4.162 123.071 119.070 -0.268 0.000 2.539 1767 H HA 0.423 4.980 4.556 0.002 0.000 0.332 1767 H C 0.248 175.591 175.328 0.025 0.000 1.031 1767 H CA -0.455 55.485 56.048 -0.180 0.000 1.206 1767 H CB 1.228 30.731 29.762 -0.433 0.000 1.446 1767 H HN 0.735 nan 8.280 nan 0.000 0.496 1768 E N 3.368 123.692 120.200 0.207 0.000 2.313 1768 E HA 0.460 4.811 4.350 0.002 0.000 0.276 1768 E C -0.959 175.897 176.600 0.427 0.000 1.031 1768 E CA -0.647 55.867 56.400 0.190 0.000 0.857 1768 E CB 1.068 30.774 29.700 0.010 0.000 1.040 1768 E HN 0.647 nan 8.360 nan 0.000 0.408 1769 Y N -1.598 118.865 120.300 0.271 0.000 2.597 1769 Y HA 0.715 5.267 4.550 0.002 0.000 0.340 1769 Y C -0.579 175.455 175.900 0.223 0.000 1.097 1769 Y CA -1.426 56.861 58.100 0.311 0.000 1.037 1769 Y CB 1.742 40.393 38.460 0.317 0.000 1.305 1769 Y HN 0.543 nan 8.280 nan 0.000 0.463 1770 E N 2.899 123.343 120.200 0.406 0.000 2.224 1770 E HA 0.543 4.894 4.350 0.002 0.000 0.265 1770 E C -2.374 174.423 176.600 0.328 0.000 0.878 1770 E CA -0.944 55.623 56.400 0.279 0.000 0.759 1770 E CB 2.055 31.869 29.700 0.190 0.000 1.164 1770 E HN 0.777 nan 8.360 nan 0.000 0.414 1771 L N 3.713 125.129 121.223 0.322 0.000 2.365 1771 L HA 0.557 4.898 4.340 0.002 0.000 0.273 1771 L C -1.297 175.647 176.870 0.123 0.000 1.000 1771 L CA -0.310 54.640 54.840 0.184 0.000 0.819 1771 L CB 1.814 43.987 42.059 0.190 0.000 1.284 1771 L HN 0.714 nan 8.230 nan 0.000 0.418 1772 E N 3.310 123.532 120.200 0.037 0.000 2.308 1772 E HA 0.643 4.994 4.350 0.002 0.000 0.275 1772 E C -2.009 174.603 176.600 0.020 0.000 0.890 1772 E CA -0.732 55.698 56.400 0.050 0.000 0.754 1772 E CB 2.100 31.822 29.700 0.035 0.000 1.207 1772 E HN 0.447 nan 8.360 nan 0.000 0.426 1773 V N 4.636 124.612 119.914 0.104 0.000 2.513 1773 V HA 0.562 4.683 4.120 0.002 0.000 0.299 1773 V C -0.425 175.761 176.094 0.153 0.000 1.035 1773 V CA -0.645 61.753 62.300 0.163 0.000 0.889 1773 V CB 1.206 33.214 31.823 0.309 0.000 0.988 1773 V HN 0.597 nan 8.190 nan 0.000 0.440 1774 L N 4.020 125.324 121.223 0.135 0.000 2.327 1774 L HA 0.806 5.147 4.340 0.002 0.000 0.258 1774 L C -0.539 176.489 176.870 0.264 0.000 1.024 1774 L CA -0.722 54.213 54.840 0.158 0.000 0.825 1774 L CB 2.148 44.225 42.059 0.030 0.000 1.386 1774 L HN 0.459 nan 8.230 nan 0.000 0.417 1775 V N -0.096 119.975 119.914 0.261 0.000 2.876 1775 V HA 0.430 4.551 4.120 0.002 0.000 0.312 1775 V C -1.255 174.848 176.094 0.016 0.000 1.085 1775 V CA -0.594 61.684 62.300 -0.037 0.000 0.945 1775 V CB 2.207 33.790 31.823 -0.400 0.000 1.017 1775 V HN 0.819 nan 8.190 nan 0.000 0.428 1776 D N 3.801 124.010 120.400 -0.319 0.000 2.368 1776 D HA 0.206 4.847 4.640 0.002 0.000 0.268 1776 D C 0.480 176.550 176.300 -0.382 0.000 1.298 1776 D CA 1.164 54.795 54.000 -0.616 0.000 0.938 1776 D CB 0.926 41.369 40.800 -0.595 0.000 1.101 1776 D HN 0.810 nan 8.370 nan 0.000 0.509 1777 D N 2.603 122.806 120.400 -0.328 0.000 2.643 1777 D HA 0.331 4.972 4.640 0.002 0.000 0.244 1777 D C 0.800 176.984 176.300 -0.192 0.000 1.257 1777 D CA 0.324 54.208 54.000 -0.193 0.000 0.831 1777 D CB -0.566 40.174 40.800 -0.100 0.000 1.043 1777 D HN 0.656 nan 8.370 nan 0.000 0.488 1790 W N 2.258 123.536 121.300 -0.036 0.000 2.469 1790 W HA 0.630 5.290 4.660 0.001 0.000 0.320 1790 W C 0.199 176.702 176.519 -0.027 0.000 1.086 1790 W CA 0.086 57.406 57.345 -0.042 0.000 1.211 1790 W CB 2.302 31.747 29.460 -0.026 0.000 1.298 1790 W HN 0.540 nan 8.180 nan 0.000 0.525 1791 T N -0.329 114.370 114.554 0.241 0.000 2.841 1791 T HA 0.384 4.735 4.350 0.002 0.000 0.285 1791 T C -0.391 174.398 174.700 0.148 0.000 0.991 1791 T CA -0.869 61.319 62.100 0.147 0.000 0.966 1791 T CB 1.569 70.483 68.868 0.076 0.000 0.962 1791 T HN 0.283 nan 8.240 nan 0.000 0.438 1792 S N 2.627 118.399 115.700 0.120 0.000 2.516 1792 S HA 0.249 4.720 4.470 0.002 0.000 0.282 1792 S C 0.968 175.636 174.600 0.114 0.000 1.286 1792 S CA -0.700 57.566 58.200 0.110 0.000 1.066 1792 S CB -0.411 62.840 63.200 0.086 0.000 0.884 1792 S HN 0.671 nan 8.310 nan 0.000 0.491 1793 L N 3.019 124.325 121.223 0.138 0.000 2.357 1793 L HA 0.455 4.796 4.340 0.002 0.000 0.211 1793 L C 0.513 177.461 176.870 0.130 0.000 1.075 1793 L CA 0.144 55.071 54.840 0.144 0.000 0.830 1793 L CB 0.130 42.307 42.059 0.198 0.000 0.996 1793 L HN 0.582 nan 8.230 nan 0.000 0.467 1794 E N 0.177 120.457 120.200 0.134 0.000 2.422 1794 E HA 0.499 4.850 4.350 0.002 0.000 0.289 1794 E C -1.967 174.711 176.600 0.129 0.000 0.985 1794 E CA -0.438 56.040 56.400 0.131 0.000 0.812 1794 E CB 1.809 31.602 29.700 0.156 0.000 1.226 1794 E HN -0.155 nan 8.360 nan 0.000 0.419 1795 L N 5.192 126.484 121.223 0.115 0.000 2.470 1795 L HA 0.806 5.147 4.340 0.002 0.000 0.268 1795 L C -1.601 175.337 176.870 0.114 0.000 0.964 1795 L CA -0.910 53.996 54.840 0.110 0.000 0.839 1795 L CB 1.666 43.776 42.059 0.086 0.000 1.276 1795 L HN 0.521 nan 8.230 nan 0.000 0.403 1796 V N 1.853 121.852 119.914 0.142 0.000 3.001 1796 V HA 0.783 4.904 4.120 0.002 0.000 0.314 1796 V C -0.719 175.436 176.094 0.101 0.000 1.099 1796 V CA -0.729 61.654 62.300 0.138 0.000 0.989 1796 V CB 2.141 34.087 31.823 0.205 0.000 1.040 1796 V HN 0.805 nan 8.190 nan 0.000 0.434 1797 K N 1.362 121.747 120.400 -0.025 0.000 2.444 1797 K HA 0.939 5.260 4.320 0.002 0.000 0.252 1797 K C -0.199 176.124 176.600 -0.462 0.000 0.993 1797 K CA -0.327 55.814 56.287 -0.243 0.000 0.847 1797 K CB 2.425 34.840 32.500 -0.142 0.000 1.340 1797 K HN 1.452 nan 8.250 nan 0.000 0.446 1798 G N -0.067 108.224 108.800 -0.849 0.000 2.333 1798 G HA2 0.241 4.202 3.960 0.002 0.000 0.288 1798 G HA3 0.241 4.202 3.960 0.002 0.000 0.288 1798 G C -1.435 173.198 174.900 -0.445 0.000 1.286 1798 G CA -0.521 44.263 45.100 -0.527 0.000 0.865 1798 G HN 0.629 nan 8.290 nan 0.000 0.506 1799 T N -2.099 112.479 114.554 0.040 0.000 2.907 1799 T HA 0.840 5.190 4.350 0.002 0.000 0.292 1799 T C -0.757 174.222 174.700 0.465 0.000 1.043 1799 T CA -0.361 61.887 62.100 0.247 0.000 1.003 1799 T CB 2.048 70.969 68.868 0.089 0.000 1.084 1799 T HN 1.978 nan 8.240 nan 0.000 0.483 1800 Y N -1.449 119.047 120.300 0.325 0.000 2.625 1800 Y HA 0.843 5.394 4.550 0.002 0.000 0.338 1800 Y C -0.799 175.222 175.900 0.201 0.000 1.123 1800 Y CA -1.021 57.213 58.100 0.223 0.000 1.046 1800 Y CB 1.758 40.321 38.460 0.172 0.000 1.299 1800 Y HN 0.943 nan 8.280 nan 0.000 0.464 1801 T N 0.427 115.109 114.554 0.213 0.000 3.041 1801 T HA 0.373 4.724 4.350 0.002 0.000 0.321 1801 T C -0.323 174.510 174.700 0.222 0.000 1.184 1801 T CA 0.022 62.202 62.100 0.133 0.000 1.050 1801 T CB 1.151 70.043 68.868 0.040 0.000 1.159 1801 T HN 1.211 nan 8.240 nan 0.000 0.469 1802 T N 0.270 114.960 114.554 0.227 0.000 3.174 1802 T HA 0.293 4.644 4.350 0.002 0.000 0.269 1802 T C 0.522 175.291 174.700 0.114 0.000 1.017 1802 T CA -0.126 62.077 62.100 0.172 0.000 0.899 1802 T CB 0.053 69.035 68.868 0.190 0.000 1.077 1802 T HN 0.459 nan 8.240 nan 0.000 0.552 1803 D N 1.988 122.444 120.400 0.093 0.000 2.194 1803 D HA 0.009 4.650 4.640 0.002 0.000 0.204 1803 D C 1.044 177.373 176.300 0.049 0.000 0.964 1803 D CA 0.780 54.819 54.000 0.065 0.000 0.846 1803 D CB 0.067 40.894 40.800 0.045 0.000 0.962 1803 D HN 0.390 nan 8.370 nan 0.000 0.490 1804 D N -0.366 120.062 120.400 0.046 0.000 2.395 1804 D HA 0.083 4.724 4.640 0.002 0.000 0.226 1804 D C -0.100 176.222 176.300 0.037 0.000 1.146 1804 D CA 0.159 54.181 54.000 0.036 0.000 0.830 1804 D CB 0.346 41.165 40.800 0.030 0.000 0.958 1804 D HN -0.066 nan 8.370 nan 0.000 0.501 1805 S N 0.553 116.280 115.700 0.046 0.000 2.536 1805 S HA 0.442 4.912 4.470 0.002 0.000 0.298 1805 S C -1.935 172.687 174.600 0.038 0.000 1.083 1805 S CA -1.525 56.699 58.200 0.041 0.000 0.995 1805 S CB 1.894 65.124 63.200 0.049 0.000 1.058 1805 S HN -0.250 nan 8.310 nan 0.000 0.488 1806 P HA 0.091 nan 4.420 nan 0.000 0.229 1806 P C 0.228 177.545 177.300 0.029 0.000 1.160 1806 P CA 0.303 63.418 63.100 0.026 0.000 0.777 1806 P CB 0.042 31.753 31.700 0.018 0.000 0.814 1807 S N 0.210 115.929 115.700 0.030 0.000 2.580 1807 S HA 0.079 4.550 4.470 0.002 0.000 0.274 1807 S C 0.762 175.394 174.600 0.054 0.000 1.329 1807 S CA -0.463 57.755 58.200 0.030 0.000 1.036 1807 S CB 0.174 63.382 63.200 0.014 0.000 0.919 1807 S HN -0.021 nan 8.310 nan 0.000 0.515 1808 D N 2.156 122.598 120.400 0.069 0.000 2.349 1808 D HA 0.171 4.812 4.640 0.002 0.000 0.214 1808 D C 0.532 176.898 176.300 0.111 0.000 1.063 1808 D CA 0.277 54.350 54.000 0.121 0.000 0.847 1808 D CB 0.020 40.923 40.800 0.172 0.000 0.933 1808 D HN 0.656 nan 8.370 nan 0.000 0.513 1809 I N -2.241 118.327 120.570 -0.003 0.000 2.693 1809 I HA 0.725 4.896 4.170 0.002 0.000 0.303 1809 I C -1.092 174.959 176.117 -0.111 0.000 1.025 1809 I CA -1.213 60.008 61.300 -0.132 0.000 1.086 1809 I CB 2.387 40.218 38.000 -0.282 0.000 1.268 1809 I HN -0.281 nan 8.210 nan 0.000 0.440 1810 A N 3.973 126.665 122.820 -0.214 0.000 2.343 1810 A HA 0.565 4.886 4.320 0.002 0.000 0.316 1810 A C -0.663 176.759 177.584 -0.270 0.000 1.104 1810 A CA -0.618 51.294 52.037 -0.208 0.000 0.768 1810 A CB 0.912 19.770 19.000 -0.235 0.000 1.213 1810 A HN 0.832 nan 8.150 nan 0.000 0.456 1811 E N 1.361 121.460 120.200 -0.168 0.000 2.313 1811 E HA 0.412 4.763 4.350 0.002 0.000 0.276 1811 E C -0.954 175.568 176.600 -0.130 0.000 1.031 1811 E CA 0.154 56.463 56.400 -0.151 0.000 0.857 1811 E CB 1.124 30.760 29.700 -0.107 0.000 1.040 1811 E HN 0.555 nan 8.360 nan 0.000 0.408 1812 I N 3.399 123.894 120.570 -0.125 0.000 2.436 1812 I HA 0.337 4.508 4.170 0.002 0.000 0.289 1812 I C 0.031 176.161 176.117 0.022 0.000 1.010 1812 I CA -0.655 60.614 61.300 -0.053 0.000 1.098 1812 I CB 1.453 39.367 38.000 -0.143 0.000 1.266 1812 I HN 0.273 nan 8.210 nan 0.000 0.434 1813 R N 5.511 126.046 120.500 0.058 0.000 2.598 1813 R HA 0.685 5.026 4.340 0.002 0.000 0.279 1813 R C -0.943 175.417 176.300 0.099 0.000 0.984 1813 R CA -0.963 55.166 56.100 0.048 0.000 0.999 1813 R CB 1.619 31.935 30.300 0.027 0.000 1.114 1813 R HN 0.467 nan 8.270 nan 0.000 0.493 1814 L N 1.921 123.196 121.223 0.086 0.000 2.371 1814 L HA 0.075 4.415 4.340 0.002 0.000 0.272 1814 L C 0.862 177.787 176.870 0.091 0.000 1.124 1814 L CA -0.390 54.519 54.840 0.115 0.000 0.816 1814 L CB 0.736 42.864 42.059 0.114 0.000 1.129 1814 L HN 0.619 nan 8.230 nan 0.000 0.448 1815 D N 1.695 122.152 120.400 0.094 0.000 2.081 1815 D HA -0.094 4.547 4.640 0.002 0.000 0.194 1815 D C 0.976 177.318 176.300 0.070 0.000 0.986 1815 D CA 1.533 55.577 54.000 0.074 0.000 0.837 1815 D CB -0.028 40.813 40.800 0.070 0.000 0.985 1815 D HN 0.540 nan 8.370 nan 0.000 0.448 1816 K N 1.688 122.134 120.400 0.076 0.000 2.249 1816 K HA 0.418 4.739 4.320 0.002 0.000 0.280 1816 K C 0.008 176.657 176.600 0.082 0.000 1.033 1816 K CA -0.413 55.919 56.287 0.075 0.000 0.946 1816 K CB 0.603 33.148 32.500 0.074 0.000 1.005 1816 K HN -0.025 nan 8.250 nan 0.000 0.469 1817 V N 1.670 121.631 119.914 0.079 0.000 2.881 1817 V HA 0.282 4.403 4.120 0.002 0.000 0.303 1817 V C 0.074 176.204 176.094 0.060 0.000 1.070 1817 V CA -0.610 61.735 62.300 0.076 0.000 1.074 1817 V CB 1.776 33.665 31.823 0.110 0.000 1.012 1817 V HN 0.591 nan 8.190 nan 0.000 0.482 1818 V N 6.370 126.305 119.914 0.035 0.000 2.304 1818 V HA 0.325 4.446 4.120 0.002 0.000 0.278 1818 V C -2.353 173.714 176.094 -0.045 0.000 1.018 1818 V CA -1.689 60.628 62.300 0.030 0.000 0.814 1818 V CB 1.546 33.414 31.823 0.074 0.000 1.021 1818 V HN 0.787 nan 8.190 nan 0.000 0.440 1819 P HA 0.296 nan 4.420 nan 0.000 0.275 1819 P C -0.898 176.338 177.300 -0.107 0.000 1.228 1819 P CA -0.418 62.637 63.100 -0.076 0.000 0.786 1819 P CB 0.801 32.486 31.700 -0.026 0.000 0.927 1820 L N 1.795 122.922 121.223 -0.160 0.000 2.298 1820 L HA 0.464 4.805 4.340 0.002 0.000 0.284 1820 L C 0.798 177.645 176.870 -0.038 0.000 1.013 1820 L CA -0.366 54.331 54.840 -0.239 0.000 0.824 1820 L CB 0.398 42.241 42.059 -0.360 0.000 1.221 1820 L HN 0.301 nan 8.230 nan 0.000 0.418 1821 K N 2.843 123.329 120.400 0.143 0.000 2.401 1821 K HA 0.190 4.511 4.320 0.002 0.000 0.278 1821 K C 0.293 176.952 176.600 0.097 0.000 1.018 1821 K CA -0.254 56.105 56.287 0.120 0.000 0.981 1821 K CB 0.048 32.628 32.500 0.132 0.000 0.933 1821 K HN 0.739 nan 8.250 nan 0.000 0.477 1822 E N 1.340 121.548 120.200 0.013 0.000 2.390 1822 E HA 0.005 4.356 4.350 0.002 0.000 0.261 1822 E C -0.317 176.268 176.600 -0.024 0.000 1.076 1822 E CA 0.169 56.552 56.400 -0.029 0.000 0.905 1822 E CB 0.038 29.710 29.700 -0.045 0.000 0.984 1822 E HN 0.740 nan 8.360 nan 0.000 0.427 1823 N N 0.555 119.225 118.700 -0.051 0.000 2.696 1823 N HA -0.207 4.534 4.740 0.002 0.000 0.254 1823 N C -1.361 174.121 175.510 -0.047 0.000 0.988 1823 N CA 0.404 53.423 53.050 -0.053 0.000 0.775 1823 N CB -0.644 37.811 38.487 -0.054 0.000 0.933 1823 N HN 0.149 nan 8.380 nan 0.000 0.539 1824 V N -0.433 119.467 119.914 -0.025 0.000 2.555 1824 V HA 0.644 4.765 4.120 0.002 0.000 0.302 1824 V C 0.591 176.625 176.094 -0.101 0.000 1.038 1824 V CA -0.885 61.365 62.300 -0.083 0.000 0.887 1824 V CB 1.734 33.493 31.823 -0.107 0.000 0.991 1824 V HN 0.244 nan 8.190 nan 0.000 0.434 1825 K N 3.359 123.653 120.400 -0.178 0.000 2.339 1825 K HA 0.522 4.843 4.320 0.002 0.000 0.286 1825 K C -0.989 175.470 176.600 -0.235 0.000 1.050 1825 K CA 0.066 56.277 56.287 -0.126 0.000 0.956 1825 K CB 0.081 32.549 32.500 -0.053 0.000 0.990 1825 K HN 0.628 nan 8.250 nan 0.000 0.475 1826 Y N -0.002 120.122 120.300 -0.293 0.000 2.528 1826 Y HA 0.634 5.185 4.550 0.002 0.000 0.335 1826 Y C 0.601 176.241 175.900 -0.433 0.000 1.093 1826 Y CA -0.631 57.231 58.100 -0.397 0.000 1.134 1826 Y CB 2.624 40.541 38.460 -0.906 0.000 1.253 1826 Y HN 0.771 nan 8.280 nan 0.000 0.478 1827 A N 1.222 123.936 122.820 -0.176 0.000 2.401 1827 A HA 0.755 5.076 4.320 0.002 0.000 0.310 1827 A C -1.776 175.801 177.584 -0.012 0.000 1.075 1827 A CA -0.762 51.105 52.037 -0.284 0.000 0.746 1827 A CB 1.648 20.039 19.000 -1.016 0.000 1.277 1827 A HN 0.565 nan 8.150 nan 0.000 0.425 1828 V N 2.005 121.940 119.914 0.035 0.000 2.656 1828 V HA 0.856 4.977 4.120 0.002 0.000 0.307 1828 V C -0.518 175.449 176.094 -0.210 0.000 1.051 1828 V CA -0.675 61.526 62.300 -0.165 0.000 0.893 1828 V CB 1.646 33.131 31.823 -0.563 0.000 0.999 1828 V HN 1.045 nan 8.190 nan 0.000 0.426 1829 R N 5.092 125.468 120.500 -0.207 0.000 2.574 1829 R HA 0.710 5.051 4.340 0.002 0.000 0.288 1829 R C -2.299 173.943 176.300 -0.096 0.000 1.004 1829 R CA -0.697 55.319 56.100 -0.141 0.000 0.895 1829 R CB 1.898 32.118 30.300 -0.132 0.000 1.191 1829 R HN 0.687 nan 8.270 nan 0.000 0.444 1830 L N 4.147 125.336 121.223 -0.058 0.000 2.372 1830 L HA 0.550 4.891 4.340 0.002 0.000 0.274 1830 L C -1.157 175.731 176.870 0.031 0.000 0.988 1830 L CA -0.312 54.524 54.840 -0.007 0.000 0.833 1830 L CB 1.548 43.585 42.059 -0.037 0.000 1.236 1830 L HN 0.632 nan 8.230 nan 0.000 0.410 1831 R N 3.743 124.293 120.500 0.084 0.000 2.265 1831 R HA 0.511 4.852 4.340 0.002 0.000 0.328 1831 R C -0.921 175.435 176.300 0.094 0.000 0.969 1831 R CA -0.581 55.545 56.100 0.044 0.000 0.832 1831 R CB 1.006 31.375 30.300 0.114 0.000 1.139 1831 R HN 0.557 nan 8.270 nan 0.000 0.457 1832 N N 1.977 120.621 118.700 -0.094 0.000 2.225 1832 N HA 0.344 5.085 4.740 0.002 0.000 0.298 1832 N C -1.778 173.633 175.510 -0.165 0.000 1.076 1832 N CA -0.576 52.523 53.050 0.082 0.000 0.792 1832 N CB 1.186 39.755 38.487 0.138 0.000 1.498 1832 N HN 0.319 nan 8.380 nan 0.000 0.474 1833 Y N 0.985 121.411 120.300 0.210 0.000 2.446 1833 Y HA 0.744 5.295 4.550 0.002 0.000 0.345 1833 Y C 1.010 177.024 175.900 0.190 0.000 0.984 1833 Y CA -0.105 58.087 58.100 0.153 0.000 1.058 1833 Y CB 2.154 40.670 38.460 0.093 0.000 1.220 1833 Y HN 0.771 nan 8.280 nan 0.000 0.455 1834 G N 0.445 109.390 108.800 0.241 0.000 2.318 1834 G HA2 0.005 3.966 3.960 0.002 0.000 0.367 1834 G HA3 0.005 3.966 3.960 0.002 0.000 0.367 1834 G C -1.065 173.922 174.900 0.144 0.000 1.260 1834 G CA -0.946 44.222 45.100 0.112 0.000 1.055 1834 G HN 0.570 nan 8.290 nan 0.000 0.484 1835 S N -0.128 115.634 115.700 0.103 0.000 2.645 1835 S HA 0.546 5.017 4.470 0.002 0.000 0.266 1835 S C 0.877 175.609 174.600 0.220 0.000 1.258 1835 S CA -0.537 57.736 58.200 0.123 0.000 0.990 1835 S CB 0.592 63.825 63.200 0.055 0.000 0.967 1835 S HN 0.653 nan 8.310 nan 0.000 0.556 1836 R N 1.358 121.932 120.500 0.123 0.000 2.585 1836 R HA 0.116 4.457 4.340 0.002 0.000 0.275 1836 R C 0.734 177.123 176.300 0.148 0.000 1.018 1836 R CA 0.233 56.400 56.100 0.111 0.000 1.072 1836 R CB -0.002 30.332 30.300 0.057 0.000 0.953 1836 R HN 0.759 nan 8.270 nan 0.000 0.419 1837 T N -0.760 113.884 114.554 0.150 0.000 2.922 1837 T HA 0.660 5.011 4.350 0.002 0.000 0.281 1837 T C 0.330 175.066 174.700 0.061 0.000 1.005 1837 T CA -0.878 61.290 62.100 0.113 0.000 0.982 1837 T CB 1.517 70.425 68.868 0.068 0.000 1.158 1837 T HN 0.596 nan 8.240 nan 0.000 0.566 1838 A N 1.292 124.097 122.820 -0.025 0.000 2.327 1838 A HA 0.592 4.913 4.320 0.002 0.000 0.255 1838 A C 0.494 177.735 177.584 -0.573 0.000 1.099 1838 A CA -0.697 51.200 52.037 -0.233 0.000 0.801 1838 A CB -0.262 18.602 19.000 -0.227 0.000 1.062 1838 A HN 1.102 nan 8.150 nan 0.000 0.496 1839 N N -0.848 117.319 118.700 -0.888 0.000 2.647 1839 N HA 0.565 5.306 4.740 0.002 0.000 0.266 1839 N C -0.403 174.263 175.510 -1.407 0.000 1.373 1839 N CA -0.153 52.126 53.050 -1.285 0.000 0.807 1839 N CB 1.399 39.283 38.487 -1.006 0.000 1.513 1839 N HN 0.774 nan 8.380 nan 0.000 0.505 1840 G N -0.862 107.051 108.800 -1.477 0.000 2.434 1840 G HA2 0.607 4.568 3.960 0.002 0.000 0.330 1840 G HA3 0.607 4.568 3.960 0.002 0.000 0.330 1840 G C -0.999 173.168 174.900 -1.222 0.000 1.155 1840 G CA -0.257 43.982 45.100 -1.435 0.000 0.917 1840 G HN 0.873 nan 8.290 nan 0.000 0.493 1841 D N -2.327 117.726 120.400 -0.578 0.000 3.236 1841 D HA 0.482 5.123 4.640 0.002 0.000 0.325 1841 D C 0.665 177.006 176.300 0.068 0.000 1.352 1841 D CA -0.026 53.859 54.000 -0.192 0.000 0.979 1841 D CB 0.339 41.058 40.800 -0.135 0.000 1.410 1841 D HN 1.706 nan 8.370 nan 0.000 0.588 1842 G N -0.515 108.337 108.800 0.088 0.000 2.256 1842 G HA2 0.168 4.129 3.960 0.002 0.000 0.272 1842 G HA3 0.168 4.129 3.960 0.002 0.000 0.272 1842 G C 0.627 175.614 174.900 0.144 0.000 1.076 1842 G CA 0.530 45.688 45.100 0.096 0.000 0.882 1842 G HN 0.801 nan 8.290 nan 0.000 0.497 1846 T N 0.685 115.329 114.554 0.149 0.000 2.887 1846 T HA 0.766 5.116 4.350 0.002 0.000 0.288 1846 T C -1.124 173.660 174.700 0.140 0.000 1.021 1846 T CA -0.586 61.585 62.100 0.118 0.000 1.000 1846 T CB 2.108 71.011 68.868 0.059 0.000 1.034 1846 T HN 0.042 nan 8.240 nan 0.000 0.467 1847 V N 3.781 123.787 119.914 0.152 0.000 2.445 1847 V HA 0.367 4.488 4.120 0.002 0.000 0.283 1847 V C -0.087 176.085 176.094 0.130 0.000 1.014 1847 V CA -0.798 61.592 62.300 0.150 0.000 0.852 1847 V CB 1.238 33.190 31.823 0.216 0.000 1.021 1847 V HN 1.044 nan 8.190 nan 0.000 0.435 1848 Q N 3.408 123.262 119.800 0.090 0.000 2.296 1848 Q HA 0.259 4.600 4.340 0.002 0.000 0.263 1848 Q C -0.221 175.834 176.000 0.092 0.000 1.026 1848 Q CA -0.308 55.544 55.803 0.081 0.000 0.912 1848 Q CB 0.734 29.504 28.738 0.053 0.000 1.198 1848 Q HN 0.821 nan 8.270 nan 0.000 0.407 1849 C N 6.205 125.581 119.300 0.127 0.000 2.649 1849 C HA 0.184 4.645 4.460 0.002 0.000 0.377 1849 C C -0.655 174.393 174.990 0.098 0.000 1.321 1849 C CA -1.269 57.829 59.018 0.134 0.000 2.368 1849 C CB 0.249 28.129 27.740 0.235 0.000 2.597 1849 C HN 0.811 nan 8.230 nan 0.000 0.678 1850 P HA -0.119 nan 4.420 nan 0.000 0.215 1850 P C 0.962 178.298 177.300 0.060 0.000 1.157 1850 P CA 1.544 64.677 63.100 0.054 0.000 0.859 1850 P CB -0.155 31.567 31.700 0.037 0.000 0.786 1851 D N -0.316 120.130 120.400 0.076 0.000 2.682 1851 D HA -0.218 4.423 4.640 0.002 0.000 0.201 1851 D C 1.557 177.915 176.300 0.096 0.000 1.052 1851 D CA 2.333 56.391 54.000 0.097 0.000 0.963 1851 D CB -0.863 40.035 40.800 0.163 0.000 0.863 1851 D HN 0.368 nan 8.370 nan 0.000 0.469 1852 G N -1.409 107.441 108.800 0.083 0.000 2.317 1852 G HA2 -0.287 3.674 3.960 0.002 0.000 0.227 1852 G HA3 -0.287 3.674 3.960 0.002 0.000 0.227 1852 G C 0.489 175.419 174.900 0.051 0.000 1.042 1852 G CA 0.653 45.787 45.100 0.057 0.000 0.623 1852 G HN 1.074 nan 8.290 nan 0.000 0.509 1853 V N 1.791 121.752 119.914 0.078 0.000 2.572 1853 V HA 0.689 4.810 4.120 0.002 0.000 0.291 1853 V C 0.461 176.575 176.094 0.034 0.000 1.039 1853 V CA 0.660 62.973 62.300 0.021 0.000 1.055 1853 V CB 0.953 32.792 31.823 0.027 0.000 0.969 1853 V HN 1.384 nan 8.190 nan 0.000 0.482 1854 T N 3.300 117.826 114.554 -0.047 0.000 2.794 1854 T HA 0.679 5.030 4.350 0.002 0.000 0.280 1854 T C -0.775 173.847 174.700 -0.129 0.000 0.987 1854 T CA -0.427 61.668 62.100 -0.008 0.000 0.993 1854 T CB 0.917 69.777 68.868 -0.012 0.000 0.939 1854 T HN 0.524 nan 8.240 nan 0.000 0.449 1855 F N 1.745 121.575 119.950 -0.200 0.000 2.420 1855 F HA 0.458 4.986 4.527 0.001 0.000 0.342 1855 F C 0.969 176.533 175.800 -0.394 0.000 1.113 1855 F CA -0.695 57.088 58.000 -0.361 0.000 1.059 1855 F CB 1.973 40.656 39.000 -0.529 0.000 1.128 1855 F HN 0.577 nan 8.300 nan 0.000 0.475 1856 T N 4.333 118.737 114.554 -0.250 0.000 2.795 1856 T HA 0.477 4.827 4.350 0.002 0.000 0.282 1856 T C -0.789 173.723 174.700 -0.313 0.000 0.980 1856 T CA -0.363 61.624 62.100 -0.188 0.000 1.012 1856 T CB 0.426 69.247 68.868 -0.077 0.000 0.936 1856 T HN 0.137 nan 8.240 nan 0.000 0.457 1857 F N 1.981 122.007 119.950 0.127 0.000 2.480 1857 F HA 0.629 5.157 4.527 0.001 0.000 0.329 1857 F C 0.768 176.625 175.800 0.095 0.000 1.091 1857 F CA -0.787 57.288 58.000 0.125 0.000 0.972 1857 F CB 1.843 40.870 39.000 0.045 0.000 1.150 1857 F HN 0.568 nan 8.300 nan 0.000 0.467 1858 S N 0.158 116.035 115.700 0.295 0.000 2.540 1858 S HA 0.565 5.036 4.470 0.002 0.000 0.275 1858 S C -0.759 173.948 174.600 0.178 0.000 1.123 1858 S CA -0.894 57.423 58.200 0.194 0.000 0.907 1858 S CB 1.295 64.584 63.200 0.148 0.000 1.081 1858 S HN 0.472 nan 8.310 nan 0.000 0.476 1859 T N 2.357 116.995 114.554 0.139 0.000 2.932 1859 T HA 0.458 4.809 4.350 0.002 0.000 0.312 1859 T C 0.437 175.210 174.700 0.123 0.000 1.071 1859 T CA -0.046 62.125 62.100 0.119 0.000 1.128 1859 T CB -0.628 68.301 68.868 0.102 0.000 0.984 1859 T HN 1.298 nan 8.240 nan 0.000 0.549 1860 C N 1.012 120.377 119.300 0.108 0.000 3.086 1860 C HA 0.668 5.129 4.460 0.002 0.000 0.311 1860 C C 1.579 176.622 174.990 0.087 0.000 1.260 1860 C CA -0.486 58.603 59.018 0.118 0.000 1.426 1860 C CB 1.047 28.848 27.740 0.101 0.000 1.826 1860 C HN 0.857 nan 8.230 nan 0.000 0.474 1861 S N 1.343 117.111 115.700 0.113 0.000 2.481 1861 S HA -0.065 4.406 4.470 0.002 0.000 0.231 1861 S C 1.432 176.061 174.600 0.048 0.000 0.996 1861 S CA 0.796 59.048 58.200 0.088 0.000 0.942 1861 S CB -0.639 62.627 63.200 0.110 0.000 0.768 1861 S HN 0.813 nan 8.310 nan 0.000 0.520 1862 L N 1.473 122.695 121.223 -0.001 0.000 2.187 1862 L HA -0.011 4.330 4.340 0.002 0.000 0.213 1862 L C 1.789 178.637 176.870 -0.037 0.000 1.100 1862 L CA 0.865 55.660 54.840 -0.075 0.000 0.765 1862 L CB -0.683 41.226 42.059 -0.251 0.000 0.904 1862 L HN 0.325 nan 8.230 nan 0.000 0.437 1863 S N -0.239 115.459 115.700 -0.003 0.000 3.919 1863 S HA 0.074 4.545 4.470 0.002 0.000 0.245 1863 S C 1.384 176.006 174.600 0.037 0.000 1.344 1863 S CA -0.341 57.874 58.200 0.025 0.000 0.896 1863 S CB 0.082 63.315 63.200 0.056 0.000 1.557 1863 S HN 0.217 nan 8.310 nan 0.000 0.468 1864 S N 3.326 119.038 115.700 0.019 0.000 2.419 1864 S HA -0.093 4.378 4.470 0.002 0.000 0.233 1864 S C 1.710 176.316 174.600 0.010 0.000 1.016 1864 S CA 0.992 59.200 58.200 0.014 0.000 0.974 1864 S CB -0.268 62.934 63.200 0.003 0.000 0.786 1864 S HN 0.759 nan 8.310 nan 0.000 0.492 1865 N N 0.185 118.900 118.700 0.026 0.000 2.412 1865 N HA 0.121 4.862 4.740 0.002 0.000 0.184 1865 N C 1.060 176.596 175.510 0.043 0.000 1.101 1865 N CA 0.769 53.824 53.050 0.008 0.000 0.881 1865 N CB 0.235 38.741 38.487 0.032 0.000 0.969 1865 N HN 0.413 nan 8.380 nan 0.000 0.459 1866 G N -1.688 107.184 108.800 0.119 0.000 2.201 1866 G HA2 -0.227 3.734 3.960 0.002 0.000 0.212 1866 G HA3 -0.227 3.734 3.960 0.002 0.000 0.212 1866 G C 0.206 175.303 174.900 0.328 0.000 0.994 1866 G CA 0.146 45.347 45.100 0.168 0.000 0.644 1866 G HN 0.341 nan 8.290 nan 0.000 0.508 1867 T N 1.998 116.781 114.554 0.381 0.000 2.946 1867 T HA 0.451 4.802 4.350 0.002 0.000 0.311 1867 T C 0.555 175.356 174.700 0.168 0.000 1.063 1867 T CA 1.160 63.419 62.100 0.265 0.000 1.139 1867 T CB 0.799 69.761 68.868 0.156 0.000 0.994 1867 T HN 1.022 nan 8.240 nan 0.000 0.547 1868 N N 1.282 120.068 118.700 0.144 0.000 3.278 1868 N HA 0.233 4.974 4.740 0.002 0.000 0.307 1868 N C 0.547 176.120 175.510 0.105 0.000 1.551 1868 N CA -0.902 52.220 53.050 0.121 0.000 0.794 1868 N CB 0.527 39.087 38.487 0.121 0.000 1.770 1868 N HN 0.345 nan 8.380 nan 0.000 0.612 1869 Q N -1.089 118.767 119.800 0.094 0.000 2.217 1869 Q HA -0.118 4.223 4.340 0.002 0.000 0.209 1869 Q C 0.720 176.759 176.000 0.066 0.000 0.988 1869 Q CA 2.760 58.602 55.803 0.065 0.000 0.878 1869 Q CB -0.360 28.433 28.738 0.092 0.000 0.909 1869 Q HN 0.778 nan 8.270 nan 0.000 0.424 1870 T N -0.353 114.275 114.554 0.124 0.000 3.010 1870 T HA 0.061 4.412 4.350 0.002 0.000 0.252 1870 T C 0.466 175.313 174.700 0.244 0.000 1.047 1870 T CA 0.520 62.712 62.100 0.153 0.000 1.140 1870 T CB 0.152 69.083 68.868 0.104 0.000 0.885 1870 T HN 0.322 nan 8.240 nan 0.000 0.464 1871 R N -0.334 120.281 120.500 0.192 0.000 2.707 1871 R HA 0.669 5.009 4.340 0.002 0.000 0.272 1871 R C -0.099 176.049 176.300 -0.253 0.000 1.011 1871 R CA -0.494 55.559 56.100 -0.078 0.000 0.893 1871 R CB 1.320 31.571 30.300 -0.083 0.000 1.233 1871 R HN 0.206 nan 8.270 nan 0.000 0.464 1872 G N 0.844 109.122 108.800 -0.871 0.000 2.253 1872 G HA2 -0.068 3.893 3.960 0.002 0.000 0.190 1872 G HA3 -0.068 3.893 3.960 0.002 0.000 0.190 1872 G C -1.519 172.796 174.900 -0.976 0.000 1.274 1872 G CA 0.011 44.251 45.100 -1.433 0.000 1.275 1872 G HN 0.772 nan 8.290 nan 0.000 0.518 1873 Q N -0.032 119.486 119.800 -0.469 0.000 2.385 1873 Q HA 0.782 5.123 4.340 0.002 0.000 0.262 1873 Q C 0.808 176.853 176.000 0.077 0.000 1.050 1873 Q CA -0.155 55.560 55.803 -0.147 0.000 0.903 1873 Q CB 0.761 29.396 28.738 -0.172 0.000 1.325 1873 Q HN 1.526 nan 8.270 nan 0.000 0.485 1874 I N 0.483 121.055 120.570 0.003 0.000 6.793 1874 I HA -0.234 3.937 4.170 0.002 0.000 0.126 1874 I C -1.685 174.375 176.117 -0.095 0.000 1.828 1874 I CA 0.145 61.398 61.300 -0.079 0.000 2.046 1874 I CB -0.878 37.050 38.000 -0.120 0.000 3.541 1874 I HN 0.613 nan 8.210 nan 0.000 0.172 1875 P HA -0.170 nan 4.420 nan 0.000 0.219 1875 P C 0.474 177.589 177.300 -0.309 0.000 1.146 1875 P CA 1.646 64.664 63.100 -0.136 0.000 0.808 1875 P CB 0.391 31.920 31.700 -0.285 0.000 0.779 1876 Q N -0.807 118.845 119.800 -0.246 0.000 2.386 1876 Q HA 0.418 4.759 4.340 0.002 0.000 0.274 1876 Q C -1.543 174.358 176.000 -0.165 0.000 1.011 1876 Q CA -0.722 54.942 55.803 -0.231 0.000 0.867 1876 Q CB 1.830 30.442 28.738 -0.210 0.000 1.409 1876 Q HN -0.120 nan 8.270 nan 0.000 0.395 1877 I N 4.233 124.642 120.570 -0.269 0.000 2.359 1877 I HA 0.342 4.513 4.170 0.002 0.000 0.294 1877 I C -0.412 175.504 176.117 -0.335 0.000 0.987 1877 I CA -0.893 60.157 61.300 -0.417 0.000 1.225 1877 I CB 1.138 38.788 38.000 -0.583 0.000 1.366 1877 I HN 0.512 nan 8.210 nan 0.000 0.466 1878 L N 7.509 128.497 121.223 -0.391 0.000 2.289 1878 L HA 0.498 4.839 4.340 0.002 0.000 0.285 1878 L C -0.634 176.195 176.870 -0.068 0.000 1.049 1878 L CA -0.612 54.113 54.840 -0.192 0.000 0.804 1878 L CB 0.792 42.726 42.059 -0.209 0.000 1.195 1878 L HN 0.568 nan 8.230 nan 0.000 0.428 1879 Y N 2.198 122.413 120.300 -0.141 0.000 2.670 1879 Y HA 0.707 5.258 4.550 0.001 0.000 0.334 1879 Y C -1.359 174.581 175.900 0.067 0.000 1.185 1879 Y CA -1.586 56.470 58.100 -0.073 0.000 1.053 1879 Y CB 1.336 39.774 38.460 -0.035 0.000 1.298 1879 Y HN 0.467 nan 8.280 nan 0.000 0.459 1880 Y N -0.469 119.791 120.300 -0.067 0.000 2.576 1880 Y HA 0.783 5.333 4.550 0.001 0.000 0.346 1880 Y C -0.825 175.148 175.900 0.121 0.000 1.018 1880 Y CA -1.768 56.252 58.100 -0.134 0.000 1.050 1880 Y CB 1.585 39.980 38.460 -0.108 0.000 1.280 1880 Y HN 0.922 nan 8.280 nan 0.000 0.474 1881 R N 1.578 122.187 120.500 0.183 0.000 2.573 1881 R HA 0.543 4.884 4.340 0.002 0.000 0.272 1881 R C 0.041 176.426 176.300 0.143 0.000 1.009 1881 R CA 0.105 56.284 56.100 0.132 0.000 1.059 1881 R CB 1.188 31.581 30.300 0.156 0.000 1.112 1881 R HN 1.066 nan 8.270 nan 0.000 0.517 1882 S N 0.000 115.739 115.700 0.064 0.000 2.498 1882 S HA 0.000 4.471 4.470 0.002 0.000 0.327 1882 S CA 0.000 58.245 58.200 0.076 0.000 1.107 1882 S CB 0.000 63.245 63.200 0.075 0.000 0.593 1882 S HN 0.000 nan 8.310 nan 0.000 0.517