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 2iwp_1_B DATA FIRST_RESID 1822 DATA SEQUENCE TENLYFQSMG LRTVEMKKGP TDSLGISIAG GVGSPLGDVP IFIAMMHPTG DATA SEQUENCE VAAQTQKLRV GDRIVTICGT STEGMTHTQA VNLLKNASGS IEMQVVAGGD DATA SEQUENCE VSETSV 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 1822 T HA 0.000 nan 4.350 nan 0.000 0.228 1822 T C 0.000 174.614 174.700 -0.144 0.000 1.109 1822 T CA 0.000 62.094 62.100 -0.011 0.000 1.349 1822 T CB 0.000 68.846 68.868 -0.036 0.000 0.612 1823 E N -0.173 119.980 120.200 -0.080 0.000 2.684 1823 E HA 0.089 4.440 4.350 0.002 0.000 0.204 1823 E C 1.329 177.974 176.600 0.074 0.000 0.900 1823 E CA 0.329 56.660 56.400 -0.115 0.000 1.481 1823 E CB 0.225 29.877 29.700 -0.081 0.000 1.468 1823 E HN 0.174 nan 8.360 nan 0.000 0.778 1824 N N 1.036 119.801 118.700 0.109 0.000 2.104 1824 N HA -0.190 4.551 4.740 0.002 0.000 0.190 1824 N C 2.048 177.671 175.510 0.189 0.000 1.024 1824 N CA 1.897 55.043 53.050 0.160 0.000 0.853 1824 N CB -0.655 37.893 38.487 0.102 0.000 1.008 1824 N HN 0.311 nan 8.380 nan 0.000 0.424 1825 L N -0.980 120.348 121.223 0.176 0.000 2.083 1825 L HA -0.082 4.259 4.340 0.002 0.000 0.209 1825 L C 2.293 179.303 176.870 0.233 0.000 1.083 1825 L CA 1.669 56.621 54.840 0.187 0.000 0.752 1825 L CB -1.856 40.313 42.059 0.184 0.000 0.899 1825 L HN 0.145 nan 8.230 nan 0.000 0.433 1826 Y N -1.348 118.952 120.300 0.001 0.000 2.163 1826 Y HA -0.097 4.454 4.550 0.001 0.000 0.288 1826 Y C 2.384 178.264 175.900 -0.034 0.000 1.136 1826 Y CA 1.496 59.560 58.100 -0.059 0.000 1.147 1826 Y CB -0.862 37.506 38.460 -0.154 0.000 0.987 1826 Y HN 0.369 nan 8.280 nan 0.000 0.509 1827 F N -0.258 119.796 119.950 0.174 0.000 2.234 1827 F HA -0.256 4.272 4.527 0.002 0.000 0.299 1827 F C 2.713 178.550 175.800 0.061 0.000 1.087 1827 F CA 1.196 59.253 58.000 0.094 0.000 1.340 1827 F CB -0.543 38.497 39.000 0.067 0.000 1.031 1827 F HN 0.162 nan 8.300 nan 0.000 0.500 1828 Q N 0.045 120.000 119.800 0.258 0.000 2.170 1828 Q HA -0.204 4.137 4.340 0.002 0.000 0.203 1828 Q C 2.046 178.108 176.000 0.102 0.000 0.976 1828 Q CA 1.768 57.658 55.803 0.146 0.000 0.858 1828 Q CB -1.438 27.365 28.738 0.108 0.000 0.907 1828 Q HN 0.506 nan 8.270 nan 0.000 0.433 1829 S N -1.241 114.509 115.700 0.084 0.000 2.515 1829 S HA 0.082 4.553 4.470 0.002 0.000 0.231 1829 S C 1.721 176.346 174.600 0.042 0.000 0.987 1829 S CA 1.119 59.336 58.200 0.029 0.000 0.936 1829 S CB -0.122 63.055 63.200 -0.038 0.000 0.766 1829 S HN 0.627 nan 8.310 nan 0.000 0.528 1830 M N 1.279 120.939 119.600 0.100 0.000 2.371 1830 M HA 0.293 4.773 4.480 0.002 0.000 0.246 1830 M C 0.799 177.163 176.300 0.107 0.000 1.103 1830 M CA -0.067 55.299 55.300 0.110 0.000 1.010 1830 M CB 0.795 33.493 32.600 0.163 0.000 1.457 1830 M HN 0.421 nan 8.290 nan 0.000 0.486 1831 G N 1.346 110.198 108.800 0.087 0.000 2.547 1831 G HA2 0.520 4.481 3.960 0.002 0.000 0.327 1831 G HA3 0.520 4.481 3.960 0.002 0.000 0.327 1831 G C -1.511 173.436 174.900 0.079 0.000 1.118 1831 G CA -0.367 44.789 45.100 0.093 0.000 1.022 1831 G HN 0.124 nan 8.290 nan 0.000 0.464 1832 L N 2.401 123.686 121.223 0.104 0.000 2.295 1832 L HA 0.648 4.989 4.340 0.002 0.000 0.285 1832 L C 0.190 177.075 176.870 0.026 0.000 1.035 1832 L CA -0.706 54.138 54.840 0.006 0.000 0.806 1832 L CB 1.065 43.033 42.059 -0.151 0.000 1.214 1832 L HN 0.413 nan 8.230 nan 0.000 0.426 1833 R N 3.009 123.509 120.500 0.000 0.000 2.338 1833 R HA 0.565 4.906 4.340 0.002 0.000 0.317 1833 R C -0.848 175.447 176.300 -0.008 0.000 0.968 1833 R CA -0.542 55.569 56.100 0.017 0.000 0.849 1833 R CB 1.488 31.801 30.300 0.022 0.000 1.128 1833 R HN 0.631 nan 8.270 nan 0.000 0.448 1834 T N 2.302 116.860 114.554 0.008 0.000 2.794 1834 T HA 0.430 4.781 4.350 0.002 0.000 0.280 1834 T C -0.527 174.179 174.700 0.010 0.000 0.987 1834 T CA -0.554 61.544 62.100 -0.004 0.000 0.993 1834 T CB 1.665 70.537 68.868 0.007 0.000 0.939 1834 T HN 0.122 nan 8.240 nan 0.000 0.449 1835 V N 1.971 121.887 119.914 0.003 0.000 2.638 1835 V HA 0.751 4.872 4.120 0.002 0.000 0.306 1835 V C -0.004 176.092 176.094 0.003 0.000 1.052 1835 V CA -0.849 61.456 62.300 0.007 0.000 0.885 1835 V CB 1.769 33.596 31.823 0.008 0.000 0.999 1835 V HN 1.088 nan 8.190 nan 0.000 0.424 1836 E N 4.758 124.962 120.200 0.006 0.000 2.179 1836 E HA 0.865 5.215 4.350 0.002 0.000 0.275 1836 E C -0.804 175.798 176.600 0.002 0.000 0.945 1836 E CA -0.598 55.804 56.400 0.003 0.000 0.792 1836 E CB 1.987 31.689 29.700 0.005 0.000 1.125 1836 E HN 0.709 nan 8.360 nan 0.000 0.397 1837 M N 1.437 121.036 119.600 -0.001 0.000 2.326 1837 M HA 0.590 5.071 4.480 0.002 0.000 0.292 1837 M C -0.046 176.251 176.300 -0.005 0.000 1.081 1837 M CA -0.892 54.407 55.300 -0.002 0.000 0.919 1837 M CB 2.282 34.880 32.600 -0.003 0.000 1.634 1837 M HN 0.589 nan 8.290 nan 0.000 0.451 1838 K N 2.625 123.022 120.400 -0.004 0.000 2.118 1838 K HA 0.576 4.897 4.320 0.002 0.000 0.267 1838 K C -0.481 176.113 176.600 -0.009 0.000 0.991 1838 K CA -0.526 55.757 56.287 -0.006 0.000 0.916 1838 K CB 0.742 33.239 32.500 -0.005 0.000 1.041 1838 K HN 0.712 nan 8.250 nan 0.000 0.455 1839 K N 0.597 120.989 120.400 -0.013 0.000 2.202 1839 K HA 0.375 4.695 4.320 0.002 0.000 0.264 1839 K C 1.042 177.632 176.600 -0.016 0.000 1.010 1839 K CA 0.083 56.360 56.287 -0.017 0.000 0.940 1839 K CB 1.169 33.656 32.500 -0.021 0.000 0.983 1839 K HN 0.847 nan 8.250 nan 0.000 0.475 1840 G N 1.439 110.226 108.800 -0.021 0.000 2.583 1840 G HA2 0.018 3.979 3.960 0.002 0.000 0.275 1840 G HA3 0.018 3.979 3.960 0.002 0.000 0.275 1840 G C -1.314 173.575 174.900 -0.018 0.000 1.342 1840 G CA -0.813 44.276 45.100 -0.019 0.000 1.030 1840 G HN 0.459 nan 8.290 nan 0.000 0.520 1841 P HA 0.017 nan 4.420 nan 0.000 0.233 1841 P C 1.209 178.496 177.300 -0.022 0.000 1.167 1841 P CA 0.948 64.038 63.100 -0.016 0.000 0.770 1841 P CB 0.200 31.893 31.700 -0.011 0.000 0.837 1842 T N -0.770 113.766 114.554 -0.030 0.000 3.129 1842 T HA -0.016 4.335 4.350 0.002 0.000 0.251 1842 T C 0.600 175.274 174.700 -0.044 0.000 1.117 1842 T CA 0.137 62.212 62.100 -0.042 0.000 1.034 1842 T CB -0.679 68.151 68.868 -0.063 0.000 0.968 1842 T HN 0.170 nan 8.240 nan 0.000 0.526 1843 D N 1.082 121.460 120.400 -0.035 0.000 2.870 1843 D HA -0.142 4.499 4.640 0.002 0.000 0.228 1843 D C -0.380 175.895 176.300 -0.041 0.000 1.147 1843 D CA 0.741 54.721 54.000 -0.034 0.000 0.757 1843 D CB -1.013 39.769 40.800 -0.030 0.000 1.091 1843 D HN 0.450 nan 8.370 nan 0.000 0.429 1844 S N -0.789 114.883 115.700 -0.048 0.000 2.541 1844 S HA 0.565 5.036 4.470 0.002 0.000 0.280 1844 S C 0.958 175.530 174.600 -0.047 0.000 1.112 1844 S CA -0.789 57.377 58.200 -0.058 0.000 0.925 1844 S CB 1.635 64.780 63.200 -0.091 0.000 1.067 1844 S HN 0.149 nan 8.310 nan 0.000 0.479 1845 L N 3.091 124.291 121.223 -0.038 0.000 2.341 1845 L HA 0.272 4.613 4.340 0.002 0.000 0.214 1845 L C 1.680 178.541 176.870 -0.015 0.000 1.115 1845 L CA 0.581 55.407 54.840 -0.023 0.000 0.820 1845 L CB -0.578 41.470 42.059 -0.019 0.000 0.944 1845 L HN 1.062 nan 8.230 nan 0.000 0.452 1846 G N 1.962 110.744 108.800 -0.031 0.000 2.272 1846 G HA2 -0.267 3.694 3.960 0.002 0.000 0.280 1846 G HA3 -0.267 3.694 3.960 0.002 0.000 0.280 1846 G C 0.009 174.940 174.900 0.053 0.000 1.067 1846 G CA 0.604 45.705 45.100 0.002 0.000 0.902 1846 G HN 0.490 nan 8.290 nan 0.000 0.500 1847 I N -3.617 116.968 120.570 0.025 0.000 2.969 1847 I HA 0.884 5.055 4.170 0.002 0.000 0.307 1847 I C -0.227 175.898 176.117 0.013 0.000 1.149 1847 I CA -1.327 59.990 61.300 0.029 0.000 1.008 1847 I CB 2.364 40.373 38.000 0.015 0.000 1.232 1847 I HN -0.011 nan 8.210 nan 0.000 0.435 1848 S N 4.452 120.159 115.700 0.012 0.000 2.473 1848 S HA 0.709 5.180 4.470 0.002 0.000 0.307 1848 S C -0.342 174.232 174.600 -0.044 0.000 1.094 1848 S CA -0.649 57.547 58.200 -0.007 0.000 1.070 1848 S CB 1.539 64.742 63.200 0.006 0.000 1.019 1848 S HN 0.655 nan 8.310 nan 0.000 0.480 1849 I N 0.270 120.803 120.570 -0.061 0.000 2.525 1849 I HA 1.007 5.178 4.170 0.002 0.000 0.301 1849 I C -0.236 175.811 176.117 -0.116 0.000 0.992 1849 I CA -0.943 60.283 61.300 -0.123 0.000 1.162 1849 I CB 1.606 39.547 38.000 -0.099 0.000 1.332 1849 I HN 0.627 nan 8.210 nan 0.000 0.458 1850 A N 3.265 125.844 122.820 -0.402 0.000 2.532 1850 A HA 0.982 5.303 4.320 0.002 0.000 0.290 1850 A C 0.103 177.414 177.584 -0.456 0.000 1.143 1850 A CA -0.329 51.416 52.037 -0.487 0.000 0.728 1850 A CB 0.798 19.296 19.000 -0.837 0.000 1.317 1850 A HN 2.042 nan 8.150 nan 0.000 0.414 1851 G N -1.086 107.576 108.800 -0.230 0.000 2.782 1851 G HA2 0.570 4.531 3.960 0.002 0.000 0.228 1851 G HA3 0.570 4.531 3.960 0.002 0.000 0.228 1851 G C 1.065 176.034 174.900 0.115 0.000 1.372 1851 G CA 0.538 45.641 45.100 0.003 0.000 0.862 1851 G HN 3.147 nan 8.290 nan 0.000 0.547 1852 G N -3.093 105.771 108.800 0.108 0.000 2.515 1852 G HA2 0.386 4.347 3.960 0.002 0.000 0.686 1852 G HA3 0.386 4.347 3.960 0.002 0.000 0.686 1852 G C -0.199 174.748 174.900 0.078 0.000 1.274 1852 G CA 0.185 45.346 45.100 0.101 0.000 0.874 1852 G HN 2.002 nan 8.290 nan 0.000 0.631 1853 V N 1.470 121.420 119.914 0.060 0.000 2.694 1853 V HA 0.366 4.487 4.120 0.002 0.000 0.306 1853 V C 2.046 178.170 176.094 0.050 0.000 1.054 1853 V CA 2.238 64.564 62.300 0.045 0.000 1.161 1853 V CB 0.718 32.561 31.823 0.033 0.000 0.916 1853 V HN 2.817 nan 8.190 nan 0.000 0.490 1854 G N 3.696 112.516 108.800 0.034 0.000 2.155 1854 G HA2 -0.262 3.699 3.960 0.002 0.000 0.257 1854 G HA3 -0.262 3.699 3.960 0.002 0.000 0.257 1854 G C 0.374 175.284 174.900 0.016 0.000 0.983 1854 G CA 0.410 45.526 45.100 0.027 0.000 0.676 1854 G HN 1.353 nan 8.290 nan 0.000 0.528 1855 S N 0.005 115.703 115.700 -0.003 0.000 2.614 1855 S HA 0.596 5.067 4.470 0.002 0.000 0.265 1855 S C -0.373 174.159 174.600 -0.113 0.000 1.303 1855 S CA -0.430 57.705 58.200 -0.109 0.000 1.000 1855 S CB 1.826 64.931 63.200 -0.159 0.000 0.935 1855 S HN 0.072 nan 8.310 nan 0.000 0.551 1856 P HA -0.027 nan 4.420 nan 0.000 0.229 1856 P C 0.832 178.092 177.300 -0.068 0.000 1.150 1856 P CA 0.885 63.921 63.100 -0.105 0.000 0.765 1856 P CB -0.136 31.489 31.700 -0.125 0.000 0.783 1857 L N -2.359 118.824 121.223 -0.066 0.000 2.585 1857 L HA 0.341 4.682 4.340 0.002 0.000 0.226 1857 L C 1.267 178.141 176.870 0.006 0.000 1.113 1857 L CA 0.293 55.127 54.840 -0.010 0.000 0.876 1857 L CB -0.457 41.621 42.059 0.033 0.000 1.072 1857 L HN 0.092 nan 8.230 nan 0.000 0.468 1858 G N 0.319 109.116 108.800 -0.004 0.000 2.549 1858 G HA2 -0.188 3.773 3.960 0.002 0.000 0.404 1858 G HA3 -0.188 3.773 3.960 0.002 0.000 0.404 1858 G C -1.184 173.728 174.900 0.020 0.000 1.292 1858 G CA -0.875 44.230 45.100 0.008 0.000 0.935 1858 G HN 0.072 nan 8.290 nan 0.000 0.512 1859 D N 1.339 121.753 120.400 0.024 0.000 2.416 1859 D HA 0.416 5.057 4.640 0.002 0.000 0.240 1859 D C 0.901 177.227 176.300 0.044 0.000 1.250 1859 D CA 0.888 54.908 54.000 0.032 0.000 0.967 1859 D CB 0.666 41.481 40.800 0.025 0.000 1.059 1859 D HN 1.187 nan 8.370 nan 0.000 0.512 1860 V N -0.111 119.842 119.914 0.065 0.000 3.102 1860 V HA 0.760 4.880 4.120 0.002 0.000 0.312 1860 V C -2.830 173.335 176.094 0.119 0.000 1.135 1860 V CA -2.634 59.721 62.300 0.091 0.000 1.022 1860 V CB 2.202 34.101 31.823 0.126 0.000 1.056 1860 V HN -0.002 nan 8.190 nan 0.000 0.436 1861 P HA 0.353 nan 4.420 nan 0.000 0.272 1861 P C -0.590 176.851 177.300 0.234 0.000 1.230 1861 P CA -0.294 62.892 63.100 0.142 0.000 0.788 1861 P CB 0.315 32.082 31.700 0.111 0.000 0.949 1862 I N 2.473 123.141 120.570 0.165 0.000 2.416 1862 I HA 0.262 4.433 4.170 0.002 0.000 0.288 1862 I C 0.319 176.554 176.117 0.196 0.000 1.051 1862 I CA 0.149 61.522 61.300 0.121 0.000 1.375 1862 I CB -0.847 37.183 38.000 0.050 0.000 1.407 1862 I HN 0.408 nan 8.210 nan 0.000 0.516 1863 F N 5.191 125.162 119.950 0.035 0.000 2.664 1863 F HA 0.674 5.202 4.527 0.002 0.000 0.317 1863 F C -0.853 174.965 175.800 0.029 0.000 1.108 1863 F CA -1.346 56.668 58.000 0.024 0.000 0.957 1863 F CB 0.908 39.918 39.000 0.017 0.000 1.365 1863 F HN 0.087 nan 8.300 nan 0.000 0.475 1864 I N 2.305 122.985 120.570 0.184 0.000 2.322 1864 I HA 0.389 4.560 4.170 0.002 0.000 0.292 1864 I C 0.848 177.070 176.117 0.176 0.000 1.060 1864 I CA -0.129 61.223 61.300 0.086 0.000 1.309 1864 I CB 1.429 39.480 38.000 0.086 0.000 1.415 1864 I HN 0.925 nan 8.210 nan 0.000 0.492 1865 A N 6.958 129.805 122.820 0.045 0.000 1.984 1865 A HA 0.364 4.685 4.320 0.002 0.000 0.214 1865 A C 0.779 178.422 177.584 0.099 0.000 1.173 1865 A CA 0.893 53.002 52.037 0.120 0.000 0.673 1865 A CB 0.147 19.137 19.000 -0.017 0.000 0.830 1865 A HN 0.668 nan 8.150 nan 0.000 0.453 1866 M N -1.460 118.175 119.600 0.059 0.000 2.603 1866 M HA 0.520 5.001 4.480 0.002 0.000 0.275 1866 M C -1.682 174.648 176.300 0.050 0.000 1.226 1866 M CA 0.101 55.432 55.300 0.051 0.000 0.870 1866 M CB 2.300 34.925 32.600 0.042 0.000 1.716 1866 M HN 0.128 nan 8.290 nan 0.000 0.482 1867 M N 0.828 120.457 119.600 0.048 0.000 2.327 1867 M HA 0.393 4.874 4.480 0.002 0.000 0.298 1867 M C -1.104 175.237 176.300 0.069 0.000 1.065 1867 M CA -0.769 54.569 55.300 0.062 0.000 0.916 1867 M CB 2.074 34.704 32.600 0.049 0.000 1.630 1867 M HN 0.684 nan 8.290 nan 0.000 0.442 1868 H N 4.756 123.830 119.070 0.007 0.000 2.848 1868 H HA 0.130 4.686 4.556 0.000 0.000 0.341 1868 H C -1.501 173.831 175.328 0.006 0.000 1.060 1868 H CA -0.153 55.898 56.048 0.005 0.000 1.444 1868 H CB 1.024 30.787 29.762 0.002 0.000 1.446 1868 H HN 0.374 nan 8.280 nan 0.000 0.583 1869 P HA -0.166 nan 4.420 nan 0.000 0.214 1869 P C 1.093 178.420 177.300 0.045 0.000 1.163 1869 P CA 1.538 64.598 63.100 -0.066 0.000 0.883 1869 P CB 0.149 31.767 31.700 -0.137 0.000 0.788 1870 T N -0.734 113.907 114.554 0.145 0.000 3.085 1870 T HA 0.124 4.475 4.350 0.002 0.000 0.263 1870 T C 1.192 175.976 174.700 0.141 0.000 1.127 1870 T CA 0.756 62.953 62.100 0.161 0.000 1.103 1870 T CB -0.645 68.342 68.868 0.198 0.000 0.921 1870 T HN 0.208 nan 8.240 nan 0.000 0.510 1871 G N -0.051 108.852 108.800 0.172 0.000 2.588 1871 G HA2 0.354 4.315 3.960 0.002 0.000 0.281 1871 G HA3 0.354 4.315 3.960 0.002 0.000 0.281 1871 G C 1.143 176.071 174.900 0.046 0.000 1.236 1871 G CA -0.573 44.575 45.100 0.080 0.000 0.969 1871 G HN 0.079 nan 8.290 nan 0.000 0.504 1872 V N 0.806 120.733 119.914 0.020 0.000 2.358 1872 V HA -0.136 3.985 4.120 0.002 0.000 0.246 1872 V C 3.171 179.275 176.094 0.018 0.000 1.047 1872 V CA 2.590 64.899 62.300 0.013 0.000 1.035 1872 V CB -0.610 31.214 31.823 0.001 0.000 0.658 1872 V HN 0.819 nan 8.190 nan 0.000 0.452 1873 A N -0.362 122.471 122.820 0.021 0.000 1.969 1873 A HA -0.074 4.247 4.320 0.002 0.000 0.218 1873 A C 2.376 179.976 177.584 0.026 0.000 1.169 1873 A CA 1.840 53.890 52.037 0.021 0.000 0.635 1873 A CB -0.651 18.362 19.000 0.022 0.000 0.810 1873 A HN 0.587 nan 8.150 nan 0.000 0.445 1874 A N -0.491 122.349 122.820 0.033 0.000 1.933 1874 A HA -0.202 4.119 4.320 0.002 0.000 0.218 1874 A C 2.038 179.637 177.584 0.024 0.000 1.175 1874 A CA 1.555 53.611 52.037 0.031 0.000 0.628 1874 A CB -0.509 18.513 19.000 0.037 0.000 0.814 1874 A HN 0.661 nan 8.150 nan 0.000 0.444 1875 Q N -0.818 118.996 119.800 0.023 0.000 2.369 1875 Q HA -0.074 4.267 4.340 0.002 0.000 0.206 1875 Q C 1.853 177.863 176.000 0.017 0.000 0.963 1875 Q CA 1.362 57.176 55.803 0.019 0.000 0.894 1875 Q CB -0.301 28.448 28.738 0.018 0.000 0.965 1875 Q HN 0.670 nan 8.270 nan 0.000 0.475 1876 T N 0.504 115.069 114.554 0.017 0.000 2.746 1876 T HA -0.244 4.107 4.350 0.002 0.000 0.267 1876 T C 1.634 176.345 174.700 0.017 0.000 1.039 1876 T CA 1.890 64.000 62.100 0.016 0.000 1.142 1876 T CB -0.472 68.406 68.868 0.016 0.000 0.866 1876 T HN 0.581 nan 8.240 nan 0.000 0.444 1877 Q N -1.089 118.722 119.800 0.018 0.000 2.348 1877 Q HA -0.325 4.016 4.340 0.002 0.000 0.221 1877 Q C 1.361 177.372 176.000 0.019 0.000 0.735 1877 Q CA 2.865 58.679 55.803 0.018 0.000 1.351 1877 Q CB -2.895 25.853 28.738 0.016 0.000 1.640 1877 Q HN 0.854 nan 8.270 nan 0.000 0.667 1878 K N -1.461 118.951 120.400 0.020 0.000 2.355 1878 K HA 0.702 5.023 4.320 0.002 0.000 0.198 1878 K C 0.605 177.218 176.600 0.021 0.000 1.039 1878 K CA 0.949 57.248 56.287 0.021 0.000 1.075 1878 K CB 0.717 33.230 32.500 0.022 0.000 0.870 1878 K HN 0.748 nan 8.250 nan 0.000 0.540 1879 L N 1.701 122.937 121.223 0.022 0.000 2.295 1879 L HA 0.555 4.896 4.340 0.002 0.000 0.285 1879 L C -0.236 176.651 176.870 0.029 0.000 1.035 1879 L CA -1.036 53.819 54.840 0.025 0.000 0.806 1879 L CB 1.630 43.703 42.059 0.024 0.000 1.214 1879 L HN 0.300 nan 8.230 nan 0.000 0.426 1880 R N 1.815 122.335 120.500 0.034 0.000 2.750 1880 R HA 0.608 4.949 4.340 0.002 0.000 0.281 1880 R C -1.093 175.238 176.300 0.051 0.000 0.972 1880 R CA -1.035 55.087 56.100 0.036 0.000 0.912 1880 R CB 2.056 32.374 30.300 0.030 0.000 1.187 1880 R HN 0.267 nan 8.270 nan 0.000 0.464 1881 V N 2.363 122.309 119.914 0.053 0.000 2.617 1881 V HA 0.104 4.225 4.120 0.002 0.000 0.304 1881 V C 1.387 177.531 176.094 0.083 0.000 1.040 1881 V CA 2.174 64.519 62.300 0.075 0.000 1.149 1881 V CB 0.815 32.676 31.823 0.064 0.000 0.914 1881 V HN 1.114 nan 8.190 nan 0.000 0.487 1882 G N 3.790 112.674 108.800 0.141 0.000 2.175 1882 G HA2 -0.194 3.767 3.960 0.002 0.000 0.244 1882 G HA3 -0.194 3.767 3.960 0.002 0.000 0.244 1882 G C -0.040 174.910 174.900 0.084 0.000 0.982 1882 G CA 0.043 45.204 45.100 0.101 0.000 0.641 1882 G HN 0.693 nan 8.290 nan 0.000 0.527 1883 D N 0.983 121.442 120.400 0.098 0.000 2.455 1883 D HA 0.351 4.992 4.640 0.002 0.000 0.241 1883 D C 1.146 177.522 176.300 0.127 0.000 1.138 1883 D CA 0.230 54.278 54.000 0.080 0.000 0.877 1883 D CB 0.440 41.277 40.800 0.062 0.000 1.187 1883 D HN 0.409 nan 8.370 nan 0.000 0.451 1884 R N 1.928 122.484 120.500 0.093 0.000 2.441 1884 R HA 0.401 4.742 4.340 0.002 0.000 0.284 1884 R C 0.036 176.377 176.300 0.069 0.000 1.070 1884 R CA -0.503 55.664 56.100 0.111 0.000 1.047 1884 R CB 0.886 31.230 30.300 0.073 0.000 1.016 1884 R HN 0.366 nan 8.270 nan 0.000 0.477 1885 I N 3.078 123.689 120.570 0.069 0.000 2.325 1885 I HA 0.046 4.217 4.170 0.002 0.000 0.291 1885 I C 0.963 177.088 176.117 0.013 0.000 1.019 1885 I CA -0.240 61.077 61.300 0.028 0.000 1.302 1885 I CB 1.563 39.574 38.000 0.018 0.000 1.401 1885 I HN 0.483 nan 8.210 nan 0.000 0.485 1886 V N 3.698 123.605 119.914 -0.011 0.000 2.672 1886 V HA 0.043 4.164 4.120 0.002 0.000 0.242 1886 V C 0.808 176.882 176.094 -0.033 0.000 1.059 1886 V CA 1.158 63.443 62.300 -0.025 0.000 1.081 1886 V CB 0.291 32.083 31.823 -0.052 0.000 0.752 1886 V HN 0.897 nan 8.190 nan 0.000 0.472 1887 T N -1.172 113.358 114.554 -0.041 0.000 2.916 1887 T HA 0.731 5.082 4.350 0.002 0.000 0.305 1887 T C -1.163 173.517 174.700 -0.034 0.000 1.119 1887 T CA -0.465 61.611 62.100 -0.039 0.000 1.008 1887 T CB 2.413 71.249 68.868 -0.052 0.000 1.129 1887 T HN 0.027 nan 8.240 nan 0.000 0.480 1888 I N 1.397 121.949 120.570 -0.029 0.000 2.478 1888 I HA 0.362 4.533 4.170 0.002 0.000 0.287 1888 I C 0.196 176.298 176.117 -0.026 0.000 1.042 1888 I CA -1.047 60.236 61.300 -0.028 0.000 1.067 1888 I CB 1.721 39.702 38.000 -0.031 0.000 1.233 1888 I HN 1.032 nan 8.210 nan 0.000 0.431 1889 C N 4.669 123.955 119.300 -0.023 0.000 4.185 1889 C HA -0.163 4.298 4.460 0.002 0.000 0.297 1889 C C 1.563 176.543 174.990 -0.018 0.000 1.463 1889 C CA 0.721 59.727 59.018 -0.019 0.000 2.032 1889 C CB -2.625 25.103 27.740 -0.019 0.000 1.282 1889 C HN 1.358 nan 8.230 nan 0.000 0.770 1890 G N -1.820 106.968 108.800 -0.020 0.000 2.194 1890 G HA2 -0.163 3.798 3.960 0.002 0.000 0.236 1890 G HA3 -0.163 3.798 3.960 0.002 0.000 0.236 1890 G C -0.084 174.805 174.900 -0.019 0.000 0.987 1890 G CA 0.359 45.448 45.100 -0.019 0.000 0.635 1890 G HN 0.855 nan 8.290 nan 0.000 0.520 1891 T N 1.466 116.008 114.554 -0.020 0.000 2.767 1891 T HA 0.576 4.927 4.350 0.002 0.000 0.288 1891 T C 0.489 175.177 174.700 -0.020 0.000 0.963 1891 T CA 0.519 62.609 62.100 -0.018 0.000 1.019 1891 T CB 1.694 70.552 68.868 -0.018 0.000 0.923 1891 T HN 0.621 nan 8.240 nan 0.000 0.468 1892 S N 2.131 117.821 115.700 -0.017 0.000 2.552 1892 S HA 0.028 4.499 4.470 0.002 0.000 0.289 1892 S C 1.670 176.263 174.600 -0.012 0.000 1.304 1892 S CA -0.089 58.101 58.200 -0.016 0.000 1.063 1892 S CB 0.232 63.426 63.200 -0.011 0.000 0.848 1892 S HN 0.870 nan 8.310 nan 0.000 0.499 1893 T N 1.416 115.964 114.554 -0.010 0.000 3.160 1893 T HA 0.133 4.484 4.350 0.002 0.000 0.257 1893 T C 0.519 175.222 174.700 0.006 0.000 1.147 1893 T CA -0.039 62.059 62.100 -0.002 0.000 1.064 1893 T CB -0.119 68.750 68.868 0.003 0.000 0.949 1893 T HN 0.596 nan 8.240 nan 0.000 0.526 1894 E N 1.666 121.869 120.200 0.004 0.000 2.498 1894 E HA 0.256 4.607 4.350 0.002 0.000 0.252 1894 E C 1.351 177.956 176.600 0.009 0.000 1.025 1894 E CA 0.960 57.365 56.400 0.009 0.000 0.938 1894 E CB 0.113 29.817 29.700 0.007 0.000 0.947 1894 E HN 0.660 nan 8.360 nan 0.000 0.478 1895 G N 4.110 112.918 108.800 0.014 0.000 2.162 1895 G HA2 -0.325 3.636 3.960 0.002 0.000 0.260 1895 G HA3 -0.325 3.636 3.960 0.002 0.000 0.260 1895 G C 0.434 175.342 174.900 0.013 0.000 0.976 1895 G CA 0.569 45.677 45.100 0.014 0.000 0.655 1895 G HN 0.532 nan 8.290 nan 0.000 0.533 1896 M N 2.449 122.056 119.600 0.012 0.000 2.235 1896 M HA 0.515 4.996 4.480 0.002 0.000 0.351 1896 M C 1.229 177.539 176.300 0.016 0.000 1.178 1896 M CA 0.333 55.637 55.300 0.006 0.000 1.143 1896 M CB 0.733 33.331 32.600 -0.003 0.000 1.530 1896 M HN 0.473 nan 8.290 nan 0.000 0.461 1897 T N -0.083 114.479 114.554 0.013 0.000 2.874 1897 T HA 0.148 4.499 4.350 0.002 0.000 0.281 1897 T C 0.828 175.551 174.700 0.039 0.000 0.994 1897 T CA -0.212 61.909 62.100 0.035 0.000 1.015 1897 T CB 0.854 69.741 68.868 0.032 0.000 1.028 1897 T HN 0.865 nan 8.240 nan 0.000 0.523 1898 H N 1.052 120.111 119.070 -0.019 0.000 2.319 1898 H HA -0.068 4.489 4.556 0.001 0.000 0.299 1898 H C 2.017 177.326 175.328 -0.031 0.000 1.092 1898 H CA 2.780 58.809 56.048 -0.032 0.000 1.302 1898 H CB -0.750 28.990 29.762 -0.036 0.000 1.373 1898 H HN 0.745 nan 8.280 nan 0.000 0.497 1899 T N 0.405 114.936 114.554 -0.039 0.000 2.777 1899 T HA -0.159 4.192 4.350 0.002 0.000 0.266 1899 T C 1.939 176.577 174.700 -0.103 0.000 1.040 1899 T CA 1.474 63.524 62.100 -0.084 0.000 1.141 1899 T CB -0.186 68.680 68.868 -0.003 0.000 0.868 1899 T HN 0.476 nan 8.240 nan 0.000 0.444 1900 Q N 0.714 120.473 119.800 -0.068 0.000 2.096 1900 Q HA -0.064 4.277 4.340 0.002 0.000 0.204 1900 Q C 2.763 178.712 176.000 -0.086 0.000 0.982 1900 Q CA 1.492 57.258 55.803 -0.061 0.000 0.850 1900 Q CB -0.363 28.354 28.738 -0.035 0.000 0.901 1900 Q HN 0.585 nan 8.270 nan 0.000 0.422 1901 A N 0.200 122.949 122.820 -0.118 0.000 1.902 1901 A HA -0.135 4.186 4.320 0.002 0.000 0.217 1901 A C 2.320 179.810 177.584 -0.156 0.000 1.181 1901 A CA 1.302 53.262 52.037 -0.128 0.000 0.623 1901 A CB -0.648 18.270 19.000 -0.136 0.000 0.818 1901 A HN 0.213 nan 8.150 nan 0.000 0.443 1902 V N 0.731 120.506 119.914 -0.232 0.000 2.307 1902 V HA -0.252 3.869 4.120 0.002 0.000 0.245 1902 V C 2.459 178.483 176.094 -0.117 0.000 1.045 1902 V CA 2.299 64.480 62.300 -0.198 0.000 1.024 1902 V CB -1.051 30.615 31.823 -0.261 0.000 0.651 1902 V HN 0.711 nan 8.190 nan 0.000 0.449 1903 N N 0.153 118.794 118.700 -0.099 0.000 2.094 1903 N HA -0.200 4.541 4.740 0.002 0.000 0.191 1903 N C 1.616 177.093 175.510 -0.055 0.000 1.023 1903 N CA 1.638 54.649 53.050 -0.065 0.000 0.857 1903 N CB -0.368 38.088 38.487 -0.052 0.000 1.013 1903 N HN 0.354 nan 8.380 nan 0.000 0.426 1904 L N 0.212 121.399 121.223 -0.059 0.000 2.017 1904 L HA 0.005 4.346 4.340 0.002 0.000 0.208 1904 L C 1.951 178.794 176.870 -0.046 0.000 1.073 1904 L CA 1.511 56.322 54.840 -0.047 0.000 0.745 1904 L CB -0.559 41.471 42.059 -0.047 0.000 0.894 1904 L HN 0.269 nan 8.230 nan 0.000 0.432 1905 L N -1.177 120.013 121.223 -0.056 0.000 2.095 1905 L HA -0.120 4.221 4.340 0.002 0.000 0.204 1905 L C 2.540 179.383 176.870 -0.045 0.000 1.080 1905 L CA 0.882 55.692 54.840 -0.050 0.000 0.759 1905 L CB -0.504 41.521 42.059 -0.057 0.000 0.914 1905 L HN 0.161 nan 8.230 nan 0.000 0.439 1906 K N 0.239 120.609 120.400 -0.050 0.000 2.032 1906 K HA -0.160 4.161 4.320 0.002 0.000 0.209 1906 K C 1.705 178.284 176.600 -0.035 0.000 1.048 1906 K CA 1.602 57.863 56.287 -0.043 0.000 0.927 1906 K CB -0.241 32.233 32.500 -0.045 0.000 0.712 1906 K HN 0.324 nan 8.250 nan 0.000 0.441 1907 N N 0.459 119.139 118.700 -0.034 0.000 2.446 1907 N HA 0.000 4.741 4.740 0.002 0.000 0.179 1907 N C 0.383 175.878 175.510 -0.025 0.000 1.054 1907 N CA 0.348 53.382 53.050 -0.027 0.000 0.905 1907 N CB -0.129 38.343 38.487 -0.026 0.000 0.973 1907 N HN 0.118 nan 8.380 nan 0.000 0.448 1908 A N 0.975 123.779 122.820 -0.026 0.000 2.466 1908 A HA 0.432 4.753 4.320 0.002 0.000 0.238 1908 A C 0.689 178.261 177.584 -0.020 0.000 1.074 1908 A CA 0.034 52.058 52.037 -0.023 0.000 0.774 1908 A CB 0.190 19.175 19.000 -0.024 0.000 1.015 1908 A HN 0.329 nan 8.150 nan 0.000 0.498 1909 S N -0.235 115.455 115.700 -0.017 0.000 2.656 1909 S HA 0.842 5.313 4.470 0.002 0.000 0.273 1909 S C 0.366 174.959 174.600 -0.012 0.000 1.168 1909 S CA 0.249 58.440 58.200 -0.015 0.000 0.817 1909 S CB 0.684 63.876 63.200 -0.014 0.000 1.146 1909 S HN 2.724 nan 8.310 nan 0.000 0.475 1910 G N 0.791 109.585 108.800 -0.011 0.000 2.547 1910 G HA2 0.235 4.196 3.960 0.002 0.000 0.271 1910 G HA3 0.235 4.196 3.960 0.002 0.000 0.271 1910 G C 0.311 175.206 174.900 -0.008 0.000 1.209 1910 G CA 0.308 45.403 45.100 -0.009 0.000 0.959 1910 G HN 2.181 nan 8.290 nan 0.000 0.563 1911 S N -0.305 115.391 115.700 -0.007 0.000 2.499 1911 S HA 0.666 5.137 4.470 0.002 0.000 0.275 1911 S C 0.271 174.866 174.600 -0.008 0.000 1.257 1911 S CA 0.036 58.232 58.200 -0.006 0.000 1.050 1911 S CB 0.091 63.288 63.200 -0.004 0.000 0.937 1911 S HN 0.902 nan 8.310 nan 0.000 0.490 1912 I N 2.565 123.130 120.570 -0.009 0.000 2.330 1912 I HA 0.267 4.438 4.170 0.002 0.000 0.289 1912 I C 0.286 176.396 176.117 -0.011 0.000 1.001 1912 I CA -0.670 60.623 61.300 -0.012 0.000 1.193 1912 I CB 1.641 39.633 38.000 -0.015 0.000 1.345 1912 I HN 0.593 nan 8.210 nan 0.000 0.461 1913 E N 7.753 127.946 120.200 -0.013 0.000 2.197 1913 E HA 0.547 4.898 4.350 0.002 0.000 0.281 1913 E C -0.961 175.628 176.600 -0.018 0.000 0.995 1913 E CA -0.510 55.883 56.400 -0.013 0.000 0.808 1913 E CB 1.928 31.620 29.700 -0.012 0.000 1.093 1913 E HN 0.601 nan 8.360 nan 0.000 0.394 1914 M N 3.297 122.887 119.600 -0.018 0.000 2.446 1914 M HA 0.428 4.908 4.480 0.002 0.000 0.294 1914 M C -1.310 174.972 176.300 -0.030 0.000 1.158 1914 M CA -0.390 54.897 55.300 -0.022 0.000 0.899 1914 M CB 2.198 34.789 32.600 -0.015 0.000 1.687 1914 M HN 0.576 nan 8.290 nan 0.000 0.455 1915 Q N 3.151 122.924 119.800 -0.045 0.000 2.353 1915 Q HA 0.733 5.074 4.340 0.002 0.000 0.268 1915 Q C -1.252 174.718 176.000 -0.051 0.000 1.045 1915 Q CA -0.943 54.821 55.803 -0.066 0.000 0.811 1915 Q CB 2.963 31.626 28.738 -0.125 0.000 1.305 1915 Q HN 0.628 nan 8.270 nan 0.000 0.447 1916 V N -1.170 118.721 119.914 -0.039 0.000 3.130 1916 V HA 0.913 5.034 4.120 0.002 0.000 0.310 1916 V C -0.536 175.550 176.094 -0.014 0.000 1.158 1916 V CA -0.912 61.379 62.300 -0.014 0.000 1.029 1916 V CB 1.775 33.602 31.823 0.008 0.000 1.057 1916 V HN 0.589 nan 8.190 nan 0.000 0.436 1917 V N -0.991 118.923 119.914 0.001 0.000 3.040 1917 V HA 0.999 5.120 4.120 0.002 0.000 0.312 1917 V C 0.530 176.632 176.094 0.014 0.000 1.115 1917 V CA -0.663 61.641 62.300 0.006 0.000 0.998 1917 V CB 1.296 33.121 31.823 0.002 0.000 1.042 1917 V HN 2.234 nan 8.190 nan 0.000 0.433 1918 A N 1.482 124.309 122.820 0.012 0.000 2.573 1918 A HA 0.549 4.870 4.320 0.002 0.000 0.250 1918 A C 0.690 178.272 177.584 -0.003 0.000 1.049 1918 A CA 0.961 53.002 52.037 0.007 0.000 0.767 1918 A CB -0.911 18.092 19.000 0.004 0.000 0.965 1918 A HN 2.092 nan 8.150 nan 0.000 0.514 1919 G N 0.473 109.265 108.800 -0.013 0.000 2.537 1919 G HA2 0.574 4.535 3.960 0.002 0.000 0.308 1919 G HA3 0.574 4.535 3.960 0.002 0.000 0.308 1919 G C 0.025 174.881 174.900 -0.072 0.000 1.237 1919 G CA -0.120 44.952 45.100 -0.047 0.000 0.968 1919 G HN 1.336 nan 8.290 nan 0.000 0.481 1920 G N -0.301 108.440 108.800 -0.099 0.000 4.766 1920 G HA2 0.417 4.378 3.960 0.002 0.000 0.331 1920 G HA3 0.417 4.378 3.960 0.002 0.000 0.331 1920 G C -0.054 174.735 174.900 -0.185 0.000 1.473 1920 G CA -0.284 44.749 45.100 -0.113 0.000 1.076 1920 G HN 0.457 nan 8.290 nan 0.000 0.544 1921 D N -0.061 120.144 120.400 -0.325 0.000 2.262 1921 D HA 0.030 4.671 4.640 0.002 0.000 0.212 1921 D C 0.551 176.580 176.300 -0.452 0.000 0.964 1921 D CA 0.756 54.428 54.000 -0.548 0.000 0.875 1921 D CB 1.275 41.325 40.800 -1.250 0.000 0.996 1921 D HN 0.195 nan 8.370 nan 0.000 0.497 1922 V N 0.880 120.589 119.914 -0.341 0.000 2.709 1922 V HA 0.287 4.408 4.120 0.002 0.000 0.308 1922 V C -0.810 175.243 176.094 -0.068 0.000 1.062 1922 V CA -0.587 61.639 62.300 -0.123 0.000 0.901 1922 V CB 2.245 34.074 31.823 0.010 0.000 1.003 1922 V HN 0.089 nan 8.190 nan 0.000 0.425 1923 S N 3.267 118.943 115.700 -0.039 0.000 2.513 1923 S HA 0.888 5.359 4.470 0.002 0.000 0.299 1923 S C -0.970 173.628 174.600 -0.003 0.000 1.087 1923 S CA -0.978 57.210 58.200 -0.020 0.000 1.012 1923 S CB 2.064 65.249 63.200 -0.024 0.000 1.044 1923 S HN 0.779 nan 8.310 nan 0.000 0.485 1924 E N 0.534 120.736 120.200 0.005 0.000 2.263 1924 E HA 0.769 5.120 4.350 0.002 0.000 0.264 1924 E C -1.152 175.451 176.600 0.005 0.000 0.923 1924 E CA -0.930 55.475 56.400 0.009 0.000 0.802 1924 E CB 1.359 31.069 29.700 0.017 0.000 1.228 1924 E HN 0.479 nan 8.360 nan 0.000 0.417 1925 T N 0.867 115.424 114.554 0.004 0.000 2.881 1925 T HA 0.418 4.769 4.350 0.002 0.000 0.290 1925 T C -0.577 174.124 174.700 0.002 0.000 1.000 1925 T CA -1.020 61.081 62.100 0.002 0.000 0.978 1925 T CB 1.383 70.251 68.868 0.000 0.000 0.997 1925 T HN 0.431 nan 8.240 nan 0.000 0.443 1926 S N 2.251 117.952 115.700 0.002 0.000 2.549 1926 S HA 0.536 5.007 4.470 0.002 0.000 0.279 1926 S C 0.545 175.145 174.600 -0.000 0.000 1.321 1926 S CA -0.710 57.490 58.200 0.000 0.000 1.054 1926 S CB 0.465 63.666 63.200 0.001 0.000 0.899 1926 S HN 0.764 nan 8.310 nan 0.000 0.497 1927 V N 0.000 119.913 119.914 -0.001 0.000 2.409 1927 V HA 0.000 4.121 4.120 0.002 0.000 0.244 1927 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 1927 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 1927 V HN 0.000 nan 8.190 nan 0.000 0.556