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 1nlx_1_H DATA FIRST_RESID 1804 DATA SEQUENCE ATTEEQKLIE DVNASFRAAM ATTANVPPAD KYKTFEAAFT VSSKRNLADA DATA SEQUENCE VSKAPQLVPK LDEVYNAAYN AADHAAPEDK YEAFVLHFSE ALRIIAGTPE DATA SEQUENCE VHAV 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 1804 A HA 0.000 nan 4.320 nan 0.000 0.244 1804 A C 0.000 177.586 177.584 0.003 0.000 1.274 1804 A CA 0.000 52.039 52.037 0.003 0.000 0.836 1804 A CB 0.000 19.002 19.000 0.003 0.000 0.831 1805 T N 1.069 115.624 114.554 0.002 0.000 3.065 1805 T HA 0.132 4.482 4.350 0.000 0.000 0.252 1805 T C 1.532 176.234 174.700 0.004 0.000 1.099 1805 T CA 1.656 63.756 62.100 0.001 0.000 1.063 1805 T CB -0.091 68.777 68.868 -0.000 0.000 0.948 1805 T HN 0.570 nan 8.240 nan 0.000 0.506 1806 T N 1.760 116.318 114.554 0.006 0.000 2.812 1806 T HA -0.057 4.293 4.350 0.000 0.000 0.264 1806 T C 1.914 176.621 174.700 0.011 0.000 1.042 1806 T CA 0.919 63.025 62.100 0.009 0.000 1.140 1806 T CB -0.141 68.733 68.868 0.009 0.000 0.870 1806 T HN 0.205 nan 8.240 nan 0.000 0.445 1807 E N 1.472 121.679 120.200 0.011 0.000 2.085 1807 E HA -0.140 4.210 4.350 0.000 0.000 0.194 1807 E C 2.128 178.736 176.600 0.014 0.000 0.994 1807 E CA 1.327 57.734 56.400 0.013 0.000 0.801 1807 E CB -0.230 29.477 29.700 0.011 0.000 0.743 1807 E HN 0.613 nan 8.360 nan 0.000 0.453 1808 E N -0.269 119.936 120.200 0.009 0.000 2.051 1808 E HA -0.241 4.109 4.350 0.000 0.000 0.192 1808 E C 2.122 178.728 176.600 0.009 0.000 0.991 1808 E CA 1.279 57.682 56.400 0.005 0.000 0.799 1808 E CB -0.013 29.686 29.700 -0.002 0.000 0.748 1808 E HN 0.341 nan 8.360 nan 0.000 0.449 1809 Q N 0.396 120.202 119.800 0.010 0.000 2.030 1809 Q HA -0.241 4.100 4.340 0.000 0.000 0.204 1809 Q C 2.272 178.287 176.000 0.026 0.000 0.986 1809 Q CA 1.773 57.585 55.803 0.015 0.000 0.843 1809 Q CB -0.216 28.530 28.738 0.014 0.000 0.904 1809 Q HN 0.118 nan 8.270 nan 0.000 0.420 1810 K N 0.856 121.272 120.400 0.027 0.000 2.044 1810 K HA -0.186 4.134 4.320 0.000 0.000 0.210 1810 K C 2.044 178.672 176.600 0.047 0.000 1.049 1810 K CA 1.173 57.481 56.287 0.036 0.000 0.927 1810 K CB -0.145 32.374 32.500 0.031 0.000 0.713 1810 K HN 0.152 nan 8.250 nan 0.000 0.443 1811 L N 0.946 122.194 121.223 0.042 0.000 2.083 1811 L HA -0.205 4.135 4.340 0.000 0.000 0.209 1811 L C 2.360 179.271 176.870 0.069 0.000 1.083 1811 L CA 0.652 55.524 54.840 0.053 0.000 0.752 1811 L CB -0.382 41.700 42.059 0.039 0.000 0.899 1811 L HN 0.269 nan 8.230 nan 0.000 0.433 1812 I N -0.322 120.278 120.570 0.050 0.000 2.226 1812 I HA -0.221 3.949 4.170 0.000 0.000 0.245 1812 I C 2.562 178.736 176.117 0.095 0.000 1.100 1812 I CA 1.264 62.597 61.300 0.055 0.000 1.374 1812 I CB -1.094 36.920 38.000 0.022 0.000 1.057 1812 I HN 0.321 nan 8.210 nan 0.000 0.413 1813 E N 1.151 121.402 120.200 0.084 0.000 2.058 1813 E HA -0.207 4.144 4.350 0.000 0.000 0.194 1813 E C 1.791 178.471 176.600 0.132 0.000 0.997 1813 E CA 1.247 57.707 56.400 0.099 0.000 0.801 1813 E CB -0.439 29.306 29.700 0.074 0.000 0.746 1813 E HN 0.490 nan 8.360 nan 0.000 0.450 1814 D N 0.620 121.094 120.400 0.123 0.000 2.104 1814 D HA -0.117 4.524 4.640 0.000 0.000 0.194 1814 D C 2.221 178.649 176.300 0.212 0.000 0.994 1814 D CA 0.848 54.933 54.000 0.142 0.000 0.830 1814 D CB -0.415 40.454 40.800 0.114 0.000 0.959 1814 D HN -0.003 nan 8.370 nan 0.000 0.452 1815 V N 1.383 121.441 119.914 0.239 0.000 2.252 1815 V HA -0.307 3.813 4.120 0.000 0.000 0.249 1815 V C 2.264 178.653 176.094 0.491 0.000 1.056 1815 V CA 2.055 64.581 62.300 0.377 0.000 1.022 1815 V CB -0.680 31.351 31.823 0.346 0.000 0.641 1815 V HN 0.163 nan 8.190 nan 0.000 0.445 1816 N N 0.161 119.098 118.700 0.395 0.000 2.104 1816 N HA -0.168 4.572 4.740 0.000 0.000 0.190 1816 N C 1.712 177.468 175.510 0.410 0.000 1.024 1816 N CA 1.703 55.029 53.050 0.460 0.000 0.853 1816 N CB -0.349 38.322 38.487 0.307 0.000 1.008 1816 N HN 0.450 nan 8.380 nan 0.000 0.424 1817 A N -0.378 122.613 122.820 0.285 0.000 1.883 1817 A HA -0.129 4.191 4.320 0.000 0.000 0.217 1817 A C 2.367 180.094 177.584 0.238 0.000 1.186 1817 A CA 2.078 54.242 52.037 0.211 0.000 0.624 1817 A CB -1.046 18.047 19.000 0.155 0.000 0.822 1817 A HN 0.378 nan 8.150 nan 0.000 0.444 1818 S N -0.926 114.958 115.700 0.306 0.000 2.370 1818 S HA -0.151 4.319 4.470 0.000 0.000 0.226 1818 S C 1.677 176.551 174.600 0.456 0.000 1.033 1818 S CA 1.523 59.927 58.200 0.340 0.000 1.011 1818 S CB -0.552 62.864 63.200 0.360 0.000 0.852 1818 S HN 0.637 nan 8.310 nan 0.000 0.457 1819 F N 2.884 123.046 119.950 0.354 0.000 2.069 1819 F HA -0.092 4.435 4.527 0.000 0.000 0.298 1819 F C 2.355 178.204 175.800 0.083 0.000 1.113 1819 F CA 1.513 59.542 58.000 0.048 0.000 1.214 1819 F CB -0.599 38.429 39.000 0.047 0.000 0.978 1819 F HN -0.043 nan 8.300 nan 0.000 0.474 1820 R N 0.736 121.189 120.500 -0.077 0.000 2.105 1820 R HA -0.062 4.278 4.340 0.000 0.000 0.239 1820 R C 2.354 178.600 176.300 -0.090 0.000 1.135 1820 R CA 1.519 57.489 56.100 -0.217 0.000 0.967 1820 R CB -1.210 29.071 30.300 -0.031 0.000 0.861 1820 R HN 0.431 nan 8.270 nan 0.000 0.442 1821 A N -0.132 122.703 122.820 0.025 0.000 1.873 1821 A HA -0.043 4.277 4.320 0.000 0.000 0.215 1821 A C 2.320 179.928 177.584 0.040 0.000 1.186 1821 A CA 1.719 53.778 52.037 0.038 0.000 0.616 1821 A CB -1.024 18.017 19.000 0.068 0.000 0.823 1821 A HN 0.406 nan 8.150 nan 0.000 0.442 1822 A N -0.580 122.288 122.820 0.080 0.000 1.908 1822 A HA -0.168 4.152 4.320 0.000 0.000 0.218 1822 A C 2.268 179.989 177.584 0.228 0.000 1.181 1822 A CA 1.885 53.971 52.037 0.083 0.000 0.627 1822 A CB -0.585 18.386 19.000 -0.048 0.000 0.818 1822 A HN 0.531 nan 8.150 nan 0.000 0.445 1823 M N -0.642 119.063 119.600 0.175 0.000 2.108 1823 M HA -0.229 4.251 4.480 0.000 0.000 0.261 1823 M C 2.515 178.840 176.300 0.043 0.000 1.066 1823 M CA 1.538 56.882 55.300 0.073 0.000 1.107 1823 M CB -0.459 31.978 32.600 -0.272 0.000 1.356 1823 M HN 0.521 nan 8.290 nan 0.000 0.406 1824 A N -0.393 122.426 122.820 -0.001 0.000 1.978 1824 A HA -0.159 4.161 4.320 0.000 0.000 0.220 1824 A C 2.068 179.646 177.584 -0.009 0.000 1.170 1824 A CA 2.168 54.199 52.037 -0.010 0.000 0.636 1824 A CB -1.146 17.847 19.000 -0.012 0.000 0.810 1824 A HN 0.474 nan 8.150 nan 0.000 0.448 1825 T N -0.889 113.666 114.554 0.002 0.000 2.897 1825 T HA -0.104 4.246 4.350 0.000 0.000 0.271 1825 T C 1.804 176.477 174.700 -0.046 0.000 1.084 1825 T CA 1.828 63.916 62.100 -0.020 0.000 1.123 1825 T CB -0.324 68.530 68.868 -0.023 0.000 0.865 1825 T HN 0.518 nan 8.240 nan 0.000 0.496 1826 T N 0.769 115.289 114.554 -0.057 0.000 3.088 1826 T HA 0.301 4.651 4.350 0.000 0.000 0.259 1826 T C 2.081 176.711 174.700 -0.117 0.000 1.122 1826 T CA 0.634 62.645 62.100 -0.148 0.000 1.095 1826 T CB -0.321 68.353 68.868 -0.323 0.000 0.930 1826 T HN 0.395 nan 8.240 nan 0.000 0.508 1827 A N 2.505 125.287 122.820 -0.064 0.000 1.859 1827 A HA -0.221 4.099 4.320 0.000 0.000 0.218 1827 A C 1.926 179.482 177.584 -0.047 0.000 1.242 1827 A CA 2.443 54.453 52.037 -0.045 0.000 0.661 1827 A CB -1.044 17.939 19.000 -0.029 0.000 0.842 1827 A HN 0.594 nan 8.150 nan 0.000 0.455 1828 N N -0.770 117.904 118.700 -0.042 0.000 2.521 1828 N HA 0.150 4.890 4.740 0.000 0.000 0.188 1828 N C 0.214 175.699 175.510 -0.043 0.000 1.146 1828 N CA 0.624 53.652 53.050 -0.037 0.000 0.893 1828 N CB -0.094 38.375 38.487 -0.029 0.000 0.975 1828 N HN 0.509 nan 8.380 nan 0.000 0.451 1829 V N -1.374 118.504 119.914 -0.060 0.000 2.743 1829 V HA 0.514 4.634 4.120 0.000 0.000 0.301 1829 V C -2.212 173.845 176.094 -0.062 0.000 1.057 1829 V CA -2.360 59.902 62.300 -0.062 0.000 1.006 1829 V CB 1.180 32.955 31.823 -0.080 0.000 1.024 1829 V HN -0.077 nan 8.190 nan 0.000 0.473 1830 P HA 0.287 nan 4.420 nan 0.000 0.278 1830 P C -2.090 175.185 177.300 -0.042 0.000 1.238 1830 P CA -1.512 61.567 63.100 -0.035 0.000 0.794 1830 P CB 0.932 32.619 31.700 -0.022 0.000 0.955 1831 P HA -0.356 nan 4.420 nan 0.000 0.222 1831 P C 1.342 178.636 177.300 -0.011 0.000 1.147 1831 P CA 2.573 65.660 63.100 -0.022 0.000 0.958 1831 P CB -0.739 30.966 31.700 0.008 0.000 0.788 1832 A N -0.656 122.166 122.820 0.004 0.000 2.148 1832 A HA -0.217 4.103 4.320 0.000 0.000 0.222 1832 A C 1.727 179.322 177.584 0.018 0.000 1.161 1832 A CA 2.401 54.449 52.037 0.019 0.000 0.662 1832 A CB -1.041 17.968 19.000 0.015 0.000 0.799 1832 A HN 0.204 nan 8.150 nan 0.000 0.466 1833 D N -1.591 118.801 120.400 -0.014 0.000 2.417 1833 D HA 0.090 4.730 4.640 0.000 0.000 0.207 1833 D C 1.711 177.966 176.300 -0.076 0.000 1.075 1833 D CA 0.296 54.279 54.000 -0.028 0.000 0.851 1833 D CB -0.023 40.754 40.800 -0.039 0.000 0.976 1833 D HN 0.412 nan 8.370 nan 0.000 0.505 1834 K N 0.257 120.575 120.400 -0.136 0.000 2.001 1834 K HA -0.223 4.097 4.320 0.000 0.000 0.214 1834 K C 1.976 178.376 176.600 -0.334 0.000 1.050 1834 K CA 1.269 57.344 56.287 -0.352 0.000 0.934 1834 K CB -0.342 31.832 32.500 -0.544 0.000 0.718 1834 K HN 0.132 nan 8.250 nan 0.000 0.443 1835 Y N 2.647 122.822 120.300 -0.208 0.000 2.070 1835 Y HA -0.332 4.218 4.550 0.000 0.000 0.280 1835 Y C 2.311 178.245 175.900 0.057 0.000 1.148 1835 Y CA 2.279 60.399 58.100 0.034 0.000 1.125 1835 Y CB -0.363 38.173 38.460 0.126 0.000 0.975 1835 Y HN 0.084 nan 8.280 nan 0.000 0.492 1836 K N -1.355 119.017 120.400 -0.047 0.000 2.059 1836 K HA -0.203 4.117 4.320 0.000 0.000 0.212 1836 K C 1.858 178.347 176.600 -0.186 0.000 1.050 1836 K CA 2.246 58.449 56.287 -0.141 0.000 0.927 1836 K CB -1.094 31.395 32.500 -0.017 0.000 0.714 1836 K HN 0.261 nan 8.250 nan 0.000 0.447 1837 T N 1.069 115.541 114.554 -0.138 0.000 2.674 1837 T HA -0.163 4.187 4.350 0.000 0.000 0.265 1837 T C 1.461 176.069 174.700 -0.153 0.000 1.039 1837 T CA 1.515 63.537 62.100 -0.130 0.000 1.150 1837 T CB -0.487 68.313 68.868 -0.113 0.000 0.864 1837 T HN 0.378 nan 8.240 nan 0.000 0.427 1838 F N 2.218 122.001 119.950 -0.277 0.000 2.069 1838 F HA -0.123 4.404 4.527 0.000 0.000 0.298 1838 F C 2.484 178.133 175.800 -0.252 0.000 1.113 1838 F CA 1.616 59.473 58.000 -0.239 0.000 1.214 1838 F CB -0.385 38.511 39.000 -0.174 0.000 0.978 1838 F HN 0.070 nan 8.300 nan 0.000 0.474 1839 E N 0.568 120.403 120.200 -0.607 0.000 2.070 1839 E HA -0.281 4.069 4.350 0.000 0.000 0.197 1839 E C 2.324 178.680 176.600 -0.406 0.000 1.004 1839 E CA 1.403 57.422 56.400 -0.634 0.000 0.805 1839 E CB -0.509 28.821 29.700 -0.616 0.000 0.744 1839 E HN 0.524 nan 8.360 nan 0.000 0.451 1840 A N 1.158 123.796 122.820 -0.304 0.000 1.877 1840 A HA -0.129 4.191 4.320 0.000 0.000 0.216 1840 A C 2.408 179.867 177.584 -0.209 0.000 1.186 1840 A CA 2.244 54.158 52.037 -0.206 0.000 0.620 1840 A CB -0.724 18.184 19.000 -0.152 0.000 0.822 1840 A HN 0.360 nan 8.150 nan 0.000 0.443 1841 A N -1.492 121.187 122.820 -0.235 0.000 1.902 1841 A HA -0.036 4.284 4.320 0.000 0.000 0.217 1841 A C 2.048 179.526 177.584 -0.176 0.000 1.181 1841 A CA 1.682 53.611 52.037 -0.180 0.000 0.623 1841 A CB -0.681 18.230 19.000 -0.149 0.000 0.818 1841 A HN 0.619 nan 8.150 nan 0.000 0.443 1842 F N 1.391 121.014 119.950 -0.545 0.000 2.186 1842 F HA -0.081 4.446 4.527 0.000 0.000 0.299 1842 F C 2.446 178.068 175.800 -0.298 0.000 1.090 1842 F CA 1.944 59.641 58.000 -0.505 0.000 1.307 1842 F CB -0.816 37.597 39.000 -0.978 0.000 1.019 1842 F HN 0.201 nan 8.300 nan 0.000 0.489 1843 T N 0.140 114.494 114.554 -0.333 0.000 2.759 1843 T HA -0.165 4.185 4.350 0.000 0.000 0.269 1843 T C 2.210 176.736 174.700 -0.290 0.000 1.042 1843 T CA 1.561 63.467 62.100 -0.324 0.000 1.140 1843 T CB -0.618 68.133 68.868 -0.196 0.000 0.864 1843 T HN 0.098 nan 8.240 nan 0.000 0.455 1844 V N 2.279 122.062 119.914 -0.218 0.000 2.216 1844 V HA -0.196 3.924 4.120 0.000 0.000 0.243 1844 V C 2.782 178.782 176.094 -0.156 0.000 1.044 1844 V CA 2.174 64.382 62.300 -0.154 0.000 0.995 1844 V CB -1.175 30.582 31.823 -0.110 0.000 0.633 1844 V HN 0.631 nan 8.190 nan 0.000 0.446 1845 S N -0.124 115.486 115.700 -0.149 0.000 2.400 1845 S HA -0.219 4.251 4.470 0.000 0.000 0.232 1845 S C 2.004 176.514 174.600 -0.149 0.000 1.025 1845 S CA 1.696 59.836 58.200 -0.100 0.000 0.993 1845 S CB -0.658 62.533 63.200 -0.015 0.000 0.808 1845 S HN 0.488 nan 8.310 nan 0.000 0.478 1846 S N 2.338 117.817 115.700 -0.368 0.000 2.359 1846 S HA -0.085 4.385 4.470 0.000 0.000 0.224 1846 S C 1.911 176.439 174.600 -0.119 0.000 1.035 1846 S CA 1.389 59.368 58.200 -0.368 0.000 1.018 1846 S CB -0.321 62.374 63.200 -0.841 0.000 0.876 1846 S HN 0.610 nan 8.310 nan 0.000 0.448 1847 K N 0.865 121.182 120.400 -0.140 0.000 2.074 1847 K HA -0.145 4.175 4.320 0.000 0.000 0.209 1847 K C 2.420 179.011 176.600 -0.015 0.000 1.048 1847 K CA 1.194 57.445 56.287 -0.059 0.000 0.926 1847 K CB -0.204 32.252 32.500 -0.075 0.000 0.713 1847 K HN 0.218 nan 8.250 nan 0.000 0.444 1848 R N 1.451 121.939 120.500 -0.021 0.000 2.080 1848 R HA -0.160 4.180 4.340 0.000 0.000 0.236 1848 R C 1.812 178.131 176.300 0.031 0.000 1.137 1848 R CA 2.088 58.190 56.100 0.004 0.000 0.943 1848 R CB -0.279 30.023 30.300 0.004 0.000 0.846 1848 R HN 0.309 nan 8.270 nan 0.000 0.431 1849 N N 0.176 118.907 118.700 0.052 0.000 2.061 1849 N HA -0.223 4.517 4.740 0.000 0.000 0.193 1849 N C 1.784 177.349 175.510 0.091 0.000 1.030 1849 N CA 1.236 54.340 53.050 0.090 0.000 0.856 1849 N CB -0.174 38.402 38.487 0.149 0.000 1.023 1849 N HN 0.095 nan 8.380 nan 0.000 0.424 1850 L N 1.234 122.522 121.223 0.109 0.000 2.046 1850 L HA -0.103 4.237 4.340 0.000 0.000 0.208 1850 L C 2.217 179.121 176.870 0.058 0.000 1.077 1850 L CA 1.377 56.279 54.840 0.103 0.000 0.747 1850 L CB -0.724 41.419 42.059 0.141 0.000 0.896 1850 L HN 0.126 nan 8.230 nan 0.000 0.432 1851 A N -0.987 121.859 122.820 0.043 0.000 1.902 1851 A HA -0.233 4.087 4.320 0.000 0.000 0.217 1851 A C 1.979 179.579 177.584 0.027 0.000 1.181 1851 A CA 1.894 53.947 52.037 0.027 0.000 0.623 1851 A CB -0.858 18.152 19.000 0.017 0.000 0.818 1851 A HN 0.479 nan 8.150 nan 0.000 0.443 1852 D N -0.010 120.409 120.400 0.032 0.000 2.149 1852 D HA -0.038 4.602 4.640 0.000 0.000 0.198 1852 D C 2.195 178.511 176.300 0.027 0.000 0.990 1852 D CA 1.544 55.562 54.000 0.029 0.000 0.839 1852 D CB -0.244 40.578 40.800 0.037 0.000 0.948 1852 D HN 0.439 nan 8.370 nan 0.000 0.460 1853 A N 0.196 123.035 122.820 0.032 0.000 1.877 1853 A HA -0.143 4.177 4.320 0.000 0.000 0.216 1853 A C 2.406 180.001 177.584 0.017 0.000 1.186 1853 A CA 1.193 53.244 52.037 0.024 0.000 0.620 1853 A CB -0.839 18.175 19.000 0.024 0.000 0.822 1853 A HN 0.144 nan 8.150 nan 0.000 0.443 1854 V N 1.000 120.926 119.914 0.020 0.000 2.453 1854 V HA -0.261 3.859 4.120 0.000 0.000 0.252 1854 V C 2.782 178.883 176.094 0.012 0.000 1.068 1854 V CA 2.458 64.767 62.300 0.015 0.000 1.070 1854 V CB -0.784 31.049 31.823 0.017 0.000 0.664 1854 V HN 0.821 nan 8.190 nan 0.000 0.461 1855 S N -1.771 113.937 115.700 0.013 0.000 2.497 1855 S HA 0.098 4.568 4.470 0.000 0.000 0.221 1855 S C 1.728 176.334 174.600 0.010 0.000 1.037 1855 S CA -0.221 57.985 58.200 0.011 0.000 0.920 1855 S CB 0.095 63.301 63.200 0.011 0.000 0.800 1855 S HN 0.461 nan 8.310 nan 0.000 0.505 1856 K N 1.664 122.071 120.400 0.012 0.000 2.276 1856 K HA 0.431 4.751 4.320 0.000 0.000 0.198 1856 K C 0.435 177.041 176.600 0.009 0.000 1.052 1856 K CA 0.860 57.154 56.287 0.012 0.000 0.984 1856 K CB 0.412 32.921 32.500 0.015 0.000 0.836 1856 K HN 0.395 nan 8.250 nan 0.000 0.490 1857 A N 2.408 125.233 122.820 0.008 0.000 3.307 1857 A HA 0.268 4.588 4.320 0.000 0.000 0.289 1857 A C -2.206 175.379 177.584 0.002 0.000 1.138 1857 A CA -0.865 51.175 52.037 0.004 0.000 0.860 1857 A CB 0.758 19.760 19.000 0.004 0.000 1.318 1857 A HN -0.151 nan 8.150 nan 0.000 0.551 1858 P HA -0.274 nan 4.420 nan 0.000 0.216 1858 P C 0.989 178.287 177.300 -0.004 0.000 1.150 1858 P CA 1.747 64.848 63.100 0.001 0.000 0.843 1858 P CB 0.196 31.898 31.700 0.002 0.000 0.787 1859 Q N -0.181 119.615 119.800 -0.006 0.000 2.297 1859 Q HA -0.115 4.225 4.340 0.000 0.000 0.208 1859 Q C 2.110 178.099 176.000 -0.018 0.000 0.981 1859 Q CA 0.934 56.731 55.803 -0.011 0.000 0.876 1859 Q CB -1.678 27.054 28.738 -0.011 0.000 0.921 1859 Q HN 0.257 nan 8.270 nan 0.000 0.446 1860 L N -0.372 120.840 121.223 -0.019 0.000 2.395 1860 L HA 0.017 4.357 4.340 0.000 0.000 0.218 1860 L C 1.641 178.487 176.870 -0.040 0.000 1.130 1860 L CA 0.736 55.558 54.840 -0.031 0.000 0.826 1860 L CB -0.083 41.962 42.059 -0.024 0.000 0.941 1860 L HN 0.074 nan 8.230 nan 0.000 0.451 1861 V N 1.744 121.643 119.914 -0.024 0.000 2.233 1861 V HA -0.191 3.929 4.120 0.000 0.000 0.247 1861 V C -0.119 175.956 176.094 -0.032 0.000 1.050 1861 V CA 2.415 64.703 62.300 -0.020 0.000 1.010 1861 V CB -2.031 29.792 31.823 0.001 0.000 0.637 1861 V HN 0.420 nan 8.190 nan 0.000 0.444 1862 P HA -0.183 nan 4.420 nan 0.000 0.218 1862 P C 1.384 178.655 177.300 -0.047 0.000 1.148 1862 P CA 1.560 64.646 63.100 -0.023 0.000 0.822 1862 P CB -0.024 31.667 31.700 -0.015 0.000 0.784 1863 K N -0.780 119.581 120.400 -0.065 0.000 2.025 1863 K HA -0.088 4.232 4.320 0.000 0.000 0.207 1863 K C 2.219 178.729 176.600 -0.151 0.000 1.049 1863 K CA 0.857 57.089 56.287 -0.092 0.000 0.933 1863 K CB -0.724 31.724 32.500 -0.087 0.000 0.714 1863 K HN 0.016 nan 8.250 nan 0.000 0.438 1864 L N 2.050 123.162 121.223 -0.186 0.000 2.042 1864 L HA -0.210 4.130 4.340 0.000 0.000 0.210 1864 L C 1.838 178.454 176.870 -0.423 0.000 1.076 1864 L CA 1.781 56.408 54.840 -0.356 0.000 0.749 1864 L CB -0.584 41.293 42.059 -0.303 0.000 0.893 1864 L HN 0.219 nan 8.230 nan 0.000 0.432 1865 D N -1.038 119.262 120.400 -0.167 0.000 2.263 1865 D HA -0.167 4.473 4.640 0.000 0.000 0.208 1865 D C 1.983 178.298 176.300 0.024 0.000 0.971 1865 D CA 0.567 54.565 54.000 -0.005 0.000 0.867 1865 D CB 0.371 41.197 40.800 0.044 0.000 0.929 1865 D HN 0.352 nan 8.370 nan 0.000 0.492 1866 E N 0.346 120.517 120.200 -0.048 0.000 2.076 1866 E HA -0.103 4.247 4.350 0.000 0.000 0.190 1866 E C 2.443 179.021 176.600 -0.036 0.000 0.979 1866 E CA 0.476 56.861 56.400 -0.026 0.000 0.807 1866 E CB -0.008 29.660 29.700 -0.053 0.000 0.761 1866 E HN 0.272 nan 8.360 nan 0.000 0.454 1867 V N -0.916 118.911 119.914 -0.145 0.000 2.295 1867 V HA -0.265 3.855 4.120 0.000 0.000 0.246 1867 V C 2.201 178.331 176.094 0.060 0.000 1.049 1867 V CA 1.542 63.719 62.300 -0.205 0.000 1.024 1867 V CB -1.429 30.081 31.823 -0.523 0.000 0.648 1867 V HN 0.232 nan 8.190 nan 0.000 0.447 1868 Y N 1.272 121.679 120.300 0.178 0.000 2.097 1868 Y HA -0.225 4.325 4.550 0.000 0.000 0.282 1868 Y C 3.047 179.150 175.900 0.338 0.000 1.152 1868 Y CA 1.590 59.942 58.100 0.420 0.000 1.136 1868 Y CB -0.541 38.187 38.460 0.447 0.000 0.975 1868 Y HN 0.319 nan 8.280 nan 0.000 0.498 1869 N N 0.461 119.390 118.700 0.382 0.000 2.036 1869 N HA -0.228 4.512 4.740 0.000 0.000 0.195 1869 N C 1.965 177.584 175.510 0.182 0.000 1.037 1869 N CA 1.442 54.649 53.050 0.262 0.000 0.855 1869 N CB -0.881 37.699 38.487 0.156 0.000 1.033 1869 N HN 0.380 nan 8.380 nan 0.000 0.423 1870 A N 1.150 124.028 122.820 0.096 0.000 1.869 1870 A HA -0.167 4.153 4.320 0.000 0.000 0.218 1870 A C 2.424 179.984 177.584 -0.039 0.000 1.203 1870 A CA 2.777 54.828 52.037 0.023 0.000 0.638 1870 A CB -1.184 17.814 19.000 -0.003 0.000 0.831 1870 A HN 0.392 nan 8.150 nan 0.000 0.450 1871 A N -1.651 121.104 122.820 -0.109 0.000 1.835 1871 A HA -0.087 4.233 4.320 0.000 0.000 0.215 1871 A C 2.096 179.516 177.584 -0.274 0.000 1.199 1871 A CA 1.691 53.444 52.037 -0.474 0.000 0.615 1871 A CB -1.063 17.184 19.000 -1.255 0.000 0.838 1871 A HN 0.583 nan 8.150 nan 0.000 0.444 1872 Y N 0.876 121.224 120.300 0.080 0.000 2.193 1872 Y HA -0.227 4.323 4.550 0.000 0.000 0.285 1872 Y C 2.552 178.562 175.900 0.183 0.000 1.166 1872 Y CA 1.801 60.101 58.100 0.333 0.000 1.181 1872 Y CB -0.275 38.394 38.460 0.348 0.000 0.976 1872 Y HN 0.346 nan 8.280 nan 0.000 0.520 1873 N N -0.532 118.312 118.700 0.241 0.000 2.216 1873 N HA -0.102 4.638 4.740 0.000 0.000 0.183 1873 N C 2.017 177.596 175.510 0.115 0.000 1.017 1873 N CA 1.114 54.268 53.050 0.173 0.000 0.861 1873 N CB -0.457 38.123 38.487 0.155 0.000 0.986 1873 N HN 0.368 nan 8.380 nan 0.000 0.428 1874 A N 1.128 123.921 122.820 -0.045 0.000 1.877 1874 A HA 0.009 4.329 4.320 0.000 0.000 0.216 1874 A C 2.351 179.900 177.584 -0.058 0.000 1.186 1874 A CA 1.921 53.841 52.037 -0.196 0.000 0.620 1874 A CB -0.744 17.871 19.000 -0.643 0.000 0.822 1874 A HN 0.307 nan 8.150 nan 0.000 0.443 1875 A N -0.166 122.653 122.820 -0.002 0.000 1.930 1875 A HA -0.133 4.187 4.320 0.000 0.000 0.217 1875 A C 1.791 179.345 177.584 -0.050 0.000 1.175 1875 A CA 2.005 54.019 52.037 -0.039 0.000 0.627 1875 A CB -0.665 18.318 19.000 -0.029 0.000 0.815 1875 A HN 0.554 nan 8.150 nan 0.000 0.443 1876 D N -0.851 119.563 120.400 0.024 0.000 2.149 1876 D HA -0.196 4.444 4.640 0.000 0.000 0.198 1876 D C 1.495 177.691 176.300 -0.172 0.000 0.990 1876 D CA 1.407 55.373 54.000 -0.057 0.000 0.839 1876 D CB -0.241 40.518 40.800 -0.067 0.000 0.948 1876 D HN 0.595 nan 8.370 nan 0.000 0.460 1877 H N -0.870 118.200 119.070 -0.001 0.000 2.529 1877 H HA 0.473 5.029 4.556 0.000 0.000 0.277 1877 H C 0.175 175.491 175.328 -0.021 0.000 1.004 1877 H CA 0.307 56.350 56.048 -0.009 0.000 1.167 1877 H CB 0.213 29.966 29.762 -0.015 0.000 1.445 1877 H HN 0.118 nan 8.280 nan 0.000 0.554 1878 A N 0.955 123.803 122.820 0.046 0.000 2.282 1878 A HA 0.650 4.970 4.320 0.000 0.000 0.319 1878 A C 0.301 177.882 177.584 -0.005 0.000 1.121 1878 A CA -0.263 51.783 52.037 0.015 0.000 0.836 1878 A CB 0.602 19.594 19.000 -0.013 0.000 1.146 1878 A HN 0.293 nan 8.150 nan 0.000 0.494 1879 A N 2.177 125.000 122.820 0.005 0.000 2.462 1879 A HA 0.490 4.810 4.320 0.000 0.000 0.243 1879 A C -1.325 176.253 177.584 -0.011 0.000 1.076 1879 A CA -0.841 51.198 52.037 0.004 0.000 0.773 1879 A CB -0.499 18.508 19.000 0.012 0.000 1.010 1879 A HN 0.597 nan 8.150 nan 0.000 0.493 1880 P HA -0.306 nan 4.420 nan 0.000 0.219 1880 P C 1.099 178.402 177.300 0.006 0.000 1.158 1880 P CA 2.303 65.401 63.100 -0.004 0.000 0.895 1880 P CB -0.028 31.683 31.700 0.018 0.000 0.792 1881 E N -1.089 119.121 120.200 0.017 0.000 2.209 1881 E HA -0.186 4.164 4.350 0.000 0.000 0.196 1881 E C 0.967 177.589 176.600 0.036 0.000 0.993 1881 E CA 1.273 57.691 56.400 0.029 0.000 0.819 1881 E CB -0.736 28.979 29.700 0.025 0.000 0.745 1881 E HN 0.350 nan 8.360 nan 0.000 0.477 1882 D N 0.727 121.137 120.400 0.018 0.000 2.389 1882 D HA 0.046 4.686 4.640 0.000 0.000 0.206 1882 D C 1.368 177.665 176.300 -0.004 0.000 1.055 1882 D CA 0.039 54.051 54.000 0.020 0.000 0.856 1882 D CB 0.118 40.929 40.800 0.018 0.000 0.957 1882 D HN 0.145 nan 8.370 nan 0.000 0.509 1883 K N 0.667 121.022 120.400 -0.075 0.000 2.032 1883 K HA -0.244 4.076 4.320 0.000 0.000 0.218 1883 K C 2.079 178.592 176.600 -0.145 0.000 1.054 1883 K CA 1.400 57.539 56.287 -0.247 0.000 0.941 1883 K CB -0.406 31.748 32.500 -0.577 0.000 0.720 1883 K HN 0.121 nan 8.250 nan 0.000 0.449 1884 Y N 2.002 122.250 120.300 -0.088 0.000 2.097 1884 Y HA -0.277 4.273 4.550 0.000 0.000 0.282 1884 Y C 2.386 178.311 175.900 0.042 0.000 1.152 1884 Y CA 1.926 60.085 58.100 0.098 0.000 1.136 1884 Y CB -0.385 38.127 38.460 0.087 0.000 0.975 1884 Y HN 0.180 nan 8.280 nan 0.000 0.498 1885 E N -0.241 119.925 120.200 -0.057 0.000 2.110 1885 E HA -0.207 4.143 4.350 0.000 0.000 0.193 1885 E C 2.253 178.824 176.600 -0.048 0.000 0.988 1885 E CA 1.003 57.320 56.400 -0.138 0.000 0.804 1885 E CB -0.299 29.388 29.700 -0.021 0.000 0.745 1885 E HN 0.552 nan 8.360 nan 0.000 0.458 1886 A N 0.660 123.498 122.820 0.029 0.000 1.902 1886 A HA -0.184 4.136 4.320 0.000 0.000 0.217 1886 A C 1.961 179.650 177.584 0.176 0.000 1.181 1886 A CA 1.314 53.421 52.037 0.117 0.000 0.623 1886 A CB -0.838 18.190 19.000 0.047 0.000 0.818 1886 A HN 0.483 nan 8.150 nan 0.000 0.443 1887 F N 0.605 120.533 119.950 -0.036 0.000 2.060 1887 F HA -0.137 4.390 4.527 0.000 0.000 0.295 1887 F C 2.348 178.134 175.800 -0.023 0.000 1.120 1887 F CA 1.940 59.934 58.000 -0.009 0.000 1.205 1887 F CB -0.582 38.435 39.000 0.029 0.000 0.986 1887 F HN 0.022 nan 8.300 nan 0.000 0.470 1888 V N 0.661 120.673 119.914 0.165 0.000 2.282 1888 V HA -0.315 3.805 4.120 0.000 0.000 0.249 1888 V C 2.412 178.581 176.094 0.125 0.000 1.057 1888 V CA 1.976 64.349 62.300 0.123 0.000 1.032 1888 V CB -0.968 30.658 31.823 -0.328 0.000 0.645 1888 V HN 0.470 nan 8.190 nan 0.000 0.447 1889 L N -0.080 121.149 121.223 0.011 0.000 1.989 1889 L HA -0.221 4.119 4.340 0.000 0.000 0.211 1889 L C 2.332 179.130 176.870 -0.120 0.000 1.071 1889 L CA 2.290 57.093 54.840 -0.062 0.000 0.749 1889 L CB -1.002 40.998 42.059 -0.100 0.000 0.890 1889 L HN 0.438 nan 8.230 nan 0.000 0.431 1890 H N -2.162 116.868 119.070 -0.066 0.000 2.423 1890 H HA -0.121 4.435 4.556 0.000 0.000 0.297 1890 H C 1.731 176.962 175.328 -0.161 0.000 1.075 1890 H CA 2.000 57.984 56.048 -0.106 0.000 1.342 1890 H CB -0.290 29.401 29.762 -0.118 0.000 1.395 1890 H HN 0.435 nan 8.280 nan 0.000 0.530 1891 F N 1.051 120.843 119.950 -0.264 0.000 2.128 1891 F HA -0.217 4.311 4.527 0.000 0.000 0.295 1891 F C 2.659 178.240 175.800 -0.366 0.000 1.100 1891 F CA 1.286 59.038 58.000 -0.414 0.000 1.260 1891 F CB -0.393 38.202 39.000 -0.675 0.000 1.009 1891 F HN 0.186 nan 8.300 nan 0.000 0.476 1892 S N -0.239 115.415 115.700 -0.077 0.000 2.359 1892 S HA -0.247 4.223 4.470 0.000 0.000 0.224 1892 S C 1.872 176.392 174.600 -0.134 0.000 1.035 1892 S CA 1.624 59.802 58.200 -0.037 0.000 1.018 1892 S CB -0.892 62.401 63.200 0.154 0.000 0.876 1892 S HN 0.624 nan 8.310 nan 0.000 0.448 1893 E N 1.625 121.742 120.200 -0.138 0.000 2.047 1893 E HA 0.003 4.353 4.350 0.000 0.000 0.191 1893 E C 2.566 179.070 176.600 -0.160 0.000 0.987 1893 E CA 0.942 57.264 56.400 -0.131 0.000 0.799 1893 E CB -0.472 29.153 29.700 -0.125 0.000 0.752 1893 E HN 0.706 nan 8.360 nan 0.000 0.449 1894 A N 1.306 124.002 122.820 -0.207 0.000 1.940 1894 A HA -0.194 4.126 4.320 0.000 0.000 0.219 1894 A C 2.166 179.581 177.584 -0.281 0.000 1.176 1894 A CA 1.132 53.035 52.037 -0.223 0.000 0.631 1894 A CB -0.525 18.328 19.000 -0.245 0.000 0.814 1894 A HN 0.204 nan 8.150 nan 0.000 0.446 1895 L N -0.498 120.482 121.223 -0.405 0.000 2.093 1895 L HA -0.069 4.271 4.340 0.000 0.000 0.208 1895 L C 2.448 179.203 176.870 -0.192 0.000 1.085 1895 L CA 1.817 56.437 54.840 -0.368 0.000 0.755 1895 L CB -0.498 41.275 42.059 -0.476 0.000 0.904 1895 L HN 0.336 nan 8.230 nan 0.000 0.435 1896 R N -0.782 119.630 120.500 -0.147 0.000 2.096 1896 R HA -0.107 4.233 4.340 0.000 0.000 0.235 1896 R C 2.279 178.533 176.300 -0.076 0.000 1.127 1896 R CA 1.764 57.814 56.100 -0.083 0.000 0.968 1896 R CB -0.364 29.900 30.300 -0.060 0.000 0.861 1896 R HN 0.387 nan 8.270 nan 0.000 0.440 1897 I N 0.113 120.628 120.570 -0.091 0.000 2.142 1897 I HA -0.281 3.889 4.170 0.000 0.000 0.240 1897 I C 1.941 178.012 176.117 -0.076 0.000 1.078 1897 I CA 1.042 62.298 61.300 -0.074 0.000 1.343 1897 I CB -0.144 37.811 38.000 -0.076 0.000 1.046 1897 I HN 0.094 nan 8.210 nan 0.000 0.405 1898 I N 1.005 121.514 120.570 -0.102 0.000 2.335 1898 I HA -0.252 3.918 4.170 0.000 0.000 0.251 1898 I C 2.414 178.487 176.117 -0.073 0.000 1.129 1898 I CA 1.433 62.676 61.300 -0.096 0.000 1.402 1898 I CB -0.590 37.329 38.000 -0.135 0.000 1.069 1898 I HN 0.148 nan 8.210 nan 0.000 0.424 1899 A N -0.592 122.186 122.820 -0.070 0.000 2.169 1899 A HA 0.363 4.683 4.320 0.000 0.000 0.212 1899 A C 1.921 179.485 177.584 -0.033 0.000 1.153 1899 A CA 0.749 52.759 52.037 -0.045 0.000 0.756 1899 A CB -0.799 18.178 19.000 -0.038 0.000 0.813 1899 A HN 0.605 nan 8.150 nan 0.000 0.471 1900 G N -1.171 107.607 108.800 -0.036 0.000 2.137 1900 G HA2 -0.213 3.747 3.960 0.000 0.000 0.237 1900 G HA3 -0.213 3.747 3.960 0.000 0.000 0.237 1900 G C 0.267 175.154 174.900 -0.021 0.000 1.002 1900 G CA 0.378 45.462 45.100 -0.026 0.000 0.702 1900 G HN 0.558 nan 8.290 nan 0.000 0.515 1901 T N 2.437 116.977 114.554 -0.023 0.000 2.779 1901 T HA 0.424 4.774 4.350 0.000 0.000 0.296 1901 T C 0.051 174.742 174.700 -0.015 0.000 0.938 1901 T CA -0.217 61.873 62.100 -0.016 0.000 1.119 1901 T CB 1.805 70.663 68.868 -0.016 0.000 0.891 1901 T HN 0.224 nan 8.240 nan 0.000 0.526 1902 P HA -0.074 nan 4.420 nan 0.000 0.216 1902 P C 0.188 177.487 177.300 -0.002 0.000 1.153 1902 P CA 0.979 64.075 63.100 -0.007 0.000 0.848 1902 P CB 0.412 32.110 31.700 -0.005 0.000 0.787 1903 E N 0.904 121.106 120.200 0.003 0.000 1.936 1903 E HA 0.096 4.446 4.350 0.000 0.000 0.267 1903 E C 0.989 177.596 176.600 0.012 0.000 1.076 1903 E CA -0.157 56.251 56.400 0.013 0.000 0.870 1903 E CB 1.329 31.038 29.700 0.014 0.000 1.093 1903 E HN 0.054 nan 8.360 nan 0.000 0.411 1904 V N 1.806 121.731 119.914 0.018 0.000 3.406 1904 V HA -0.088 4.032 4.120 0.000 0.000 0.263 1904 V C 1.453 177.562 176.094 0.026 0.000 1.172 1904 V CA 1.254 63.557 62.300 0.005 0.000 1.140 1904 V CB -0.289 31.528 31.823 -0.011 0.000 0.784 1904 V HN 0.534 nan 8.190 nan 0.000 0.467 1905 H N 0.950 119.996 119.070 -0.040 0.000 2.276 1905 H HA 0.712 5.268 4.556 0.000 0.000 0.324 1905 H C 0.829 176.139 175.328 -0.030 0.000 1.093 1905 H CA 1.300 57.322 56.048 -0.043 0.000 1.539 1905 H CB 0.573 30.310 29.762 -0.041 0.000 1.479 1905 H HN 0.684 nan 8.280 nan 0.000 0.582 1906 A N -0.724 122.077 122.820 -0.031 0.000 2.467 1906 A HA 0.562 4.882 4.320 0.000 0.000 0.301 1906 A C -1.437 176.149 177.584 0.002 0.000 1.126 1906 A CA -0.156 51.829 52.037 -0.087 0.000 0.632 1906 A CB 0.505 19.383 19.000 -0.203 0.000 1.331 1906 A HN 0.195 nan 8.150 nan 0.000 0.482 1907 V N 0.000 119.907 119.914 -0.012 0.000 2.409 1907 V HA 0.000 4.120 4.120 0.000 0.000 0.244 1907 V CA 0.000 62.302 62.300 0.003 0.000 1.235 1907 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 1907 V HN 0.000 nan 8.190 nan 0.000 0.556