REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2was_1_A DATA FIRST_RESID 1767 DATA SEQUENCE GGVGVDVELI TSINVENDTF IERNFTPQEI EYCSAQPSVQ SSFAGTWSAK DATA SEQUENCE EAVFKSLGVX XXXXXXALKD IEIVRVNKNA PAVELHGNAK KAAEEAGVTD DATA SEQUENCE VKVSISHDDL QAVAVAVSTK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1767 G HA2 0.000 nan 3.960 nan 0.000 0.244 1767 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1767 G C 0.000 174.877 174.900 -0.038 0.000 0.946 1767 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 1768 G N -1.097 107.678 108.800 -0.041 0.000 2.299 1768 G HA2 0.613 4.572 3.960 -0.001 0.000 0.312 1768 G HA3 0.613 4.572 3.960 -0.001 0.000 0.312 1768 G C -1.851 173.019 174.900 -0.050 0.000 1.654 1768 G CA 0.212 45.280 45.100 -0.053 0.000 0.912 1768 G HN 1.748 nan 8.290 nan 0.000 0.667 1769 V N 1.244 121.126 119.914 -0.054 0.000 2.841 1769 V HA 1.002 5.121 4.120 -0.001 0.000 0.310 1769 V C 0.113 176.174 176.094 -0.055 0.000 1.090 1769 V CA 0.351 62.624 62.300 -0.046 0.000 0.930 1769 V CB 2.181 33.984 31.823 -0.033 0.000 1.014 1769 V HN 1.745 nan 8.190 nan 0.000 0.425 1770 G N 3.383 112.154 108.800 -0.047 0.000 2.638 1770 G HA2 0.662 4.621 3.960 -0.001 0.000 0.302 1770 G HA3 0.662 4.621 3.960 -0.001 0.000 0.302 1770 G C -1.910 172.975 174.900 -0.024 0.000 1.365 1770 G CA -0.435 44.637 45.100 -0.047 0.000 0.987 1770 G HN 1.113 nan 8.290 nan 0.000 0.495 1771 V N 0.738 120.644 119.914 -0.013 0.000 2.876 1771 V HA 0.835 4.954 4.120 -0.001 0.000 0.312 1771 V C -1.728 174.375 176.094 0.015 0.000 1.085 1771 V CA -0.757 61.545 62.300 0.004 0.000 0.945 1771 V CB 2.443 34.271 31.823 0.009 0.000 1.017 1771 V HN 0.886 nan 8.190 nan 0.000 0.428 1772 D N 2.924 123.342 120.400 0.030 0.000 2.947 1772 D HA 0.572 5.211 4.640 -0.001 0.000 0.224 1772 D C -1.858 174.489 176.300 0.078 0.000 1.230 1772 D CA -0.189 53.841 54.000 0.049 0.000 0.871 1772 D CB 2.369 43.186 40.800 0.027 0.000 1.671 1772 D HN 0.524 nan 8.370 nan 0.000 0.507 1773 V N 3.287 123.259 119.914 0.096 0.000 2.540 1773 V HA 0.646 4.765 4.120 -0.001 0.000 0.302 1773 V C -1.355 174.824 176.094 0.142 0.000 1.035 1773 V CA -0.273 62.092 62.300 0.108 0.000 0.873 1773 V CB 1.700 33.571 31.823 0.081 0.000 0.992 1773 V HN 0.556 nan 8.190 nan 0.000 0.428 1774 E N 4.697 124.994 120.200 0.162 0.000 2.293 1774 E HA 0.399 4.748 4.350 -0.001 0.000 0.270 1774 E C -1.273 175.401 176.600 0.124 0.000 0.879 1774 E CA -0.867 55.639 56.400 0.177 0.000 0.756 1774 E CB 2.803 32.669 29.700 0.276 0.000 1.208 1774 E HN 0.552 nan 8.360 nan 0.000 0.428 1775 L N 2.819 124.096 121.223 0.089 0.000 2.426 1775 L HA 0.053 4.392 4.340 -0.001 0.000 0.271 1775 L C 1.542 178.442 176.870 0.050 0.000 1.169 1775 L CA 0.127 55.002 54.840 0.058 0.000 0.836 1775 L CB 0.345 42.423 42.059 0.032 0.000 1.112 1775 L HN 0.596 nan 8.230 nan 0.000 0.465 1776 I N 1.523 122.118 120.570 0.042 0.000 2.264 1776 I HA -0.221 3.948 4.170 -0.001 0.000 0.248 1776 I C 1.973 178.089 176.117 -0.002 0.000 1.111 1776 I CA 1.752 63.067 61.300 0.025 0.000 1.382 1776 I CB -1.478 36.531 38.000 0.015 0.000 1.060 1776 I HN 0.853 nan 8.210 nan 0.000 0.418 1777 T N -1.901 112.644 114.554 -0.014 0.000 3.160 1777 T HA -0.011 4.338 4.350 -0.001 0.000 0.257 1777 T C 1.742 176.394 174.700 -0.080 0.000 1.147 1777 T CA 0.725 62.799 62.100 -0.043 0.000 1.064 1777 T CB -0.498 68.347 68.868 -0.037 0.000 0.949 1777 T HN 0.417 nan 8.240 nan 0.000 0.526 1778 S N 0.761 116.416 115.700 -0.075 0.000 2.481 1778 S HA 0.151 4.620 4.470 -0.001 0.000 0.231 1778 S C 0.793 175.248 174.600 -0.243 0.000 0.996 1778 S CA -0.247 57.867 58.200 -0.142 0.000 0.942 1778 S CB -0.467 62.677 63.200 -0.094 0.000 0.768 1778 S HN 0.442 nan 8.310 nan 0.000 0.520 1779 I N 3.630 124.104 120.570 -0.161 0.000 2.297 1779 I HA 0.333 4.503 4.170 -0.001 0.000 0.291 1779 I C -0.199 175.800 176.117 -0.198 0.000 1.033 1779 I CA -0.457 60.736 61.300 -0.179 0.000 1.253 1779 I CB 0.744 38.727 38.000 -0.029 0.000 1.396 1779 I HN 0.214 nan 8.210 nan 0.000 0.476 1780 N N 6.565 125.099 118.700 -0.276 0.000 2.437 1780 N HA 0.129 4.868 4.740 -0.001 0.000 0.243 1780 N C 0.734 176.110 175.510 -0.224 0.000 1.041 1780 N CA -0.167 52.750 53.050 -0.222 0.000 0.940 1780 N CB 1.346 39.694 38.487 -0.233 0.000 1.133 1780 N HN 0.341 nan 8.380 nan 0.000 0.506 1781 V N 3.161 122.947 119.914 -0.214 0.000 2.667 1781 V HA -0.124 3.995 4.120 -0.001 0.000 0.252 1781 V C 1.570 177.546 176.094 -0.197 0.000 1.065 1781 V CA 1.385 63.515 62.300 -0.284 0.000 1.083 1781 V CB -0.488 31.232 31.823 -0.173 0.000 0.692 1781 V HN 0.588 nan 8.190 nan 0.000 0.468 1782 E N 0.141 120.262 120.200 -0.131 0.000 2.107 1782 E HA -0.092 4.257 4.350 -0.001 0.000 0.191 1782 E C 1.412 177.967 176.600 -0.075 0.000 0.982 1782 E CA 0.327 56.674 56.400 -0.088 0.000 0.809 1782 E CB -0.329 29.328 29.700 -0.071 0.000 0.756 1782 E HN 0.461 nan 8.360 nan 0.000 0.459 1783 N N 1.871 120.521 118.700 -0.082 0.000 2.416 1783 N HA -0.087 4.652 4.740 -0.001 0.000 0.291 1783 N C -0.284 175.226 175.510 -0.000 0.000 1.257 1783 N CA 0.192 53.219 53.050 -0.038 0.000 1.043 1783 N CB 0.112 38.568 38.487 -0.052 0.000 1.441 1783 N HN 0.001 nan 8.380 nan 0.000 0.490 1784 D N 1.272 121.667 120.400 -0.009 0.000 2.182 1784 D HA -0.120 4.519 4.640 -0.001 0.000 0.201 1784 D C 1.206 177.526 176.300 0.033 0.000 0.986 1784 D CA 1.319 55.318 54.000 -0.001 0.000 0.847 1784 D CB 0.111 40.911 40.800 -0.001 0.000 0.942 1784 D HN 0.493 nan 8.370 nan 0.000 0.467 1785 T N 0.299 114.883 114.554 0.049 0.000 2.674 1785 T HA -0.170 4.179 4.350 -0.001 0.000 0.265 1785 T C 1.746 176.502 174.700 0.093 0.000 1.039 1785 T CA 0.928 63.065 62.100 0.062 0.000 1.150 1785 T CB -0.545 68.359 68.868 0.060 0.000 0.864 1785 T HN 0.170 nan 8.240 nan 0.000 0.427 1786 F N 1.843 121.779 119.950 -0.024 0.000 2.102 1786 F HA -0.072 4.453 4.527 -0.002 0.000 0.298 1786 F C 1.990 177.829 175.800 0.064 0.000 1.105 1786 F CA 0.969 58.960 58.000 -0.015 0.000 1.239 1786 F CB -0.361 38.592 39.000 -0.077 0.000 0.991 1786 F HN -0.016 nan 8.300 nan 0.000 0.474 1787 I N 0.919 121.536 120.570 0.078 0.000 2.127 1787 I HA -0.289 3.880 4.170 -0.001 0.000 0.241 1787 I C 2.518 178.734 176.117 0.166 0.000 1.075 1787 I CA 1.759 63.098 61.300 0.064 0.000 1.334 1787 I CB -1.513 36.392 38.000 -0.159 0.000 1.040 1787 I HN 0.333 nan 8.210 nan 0.000 0.405 1788 E N 1.192 121.436 120.200 0.073 0.000 2.268 1788 E HA -0.224 4.125 4.350 -0.001 0.000 0.195 1788 E C 2.252 178.879 176.600 0.044 0.000 0.995 1788 E CA 0.707 57.155 56.400 0.079 0.000 0.836 1788 E CB -0.022 29.708 29.700 0.050 0.000 0.763 1788 E HN 0.429 nan 8.360 nan 0.000 0.491 1789 R N -0.270 120.216 120.500 -0.023 0.000 2.200 1789 R HA 0.046 4.386 4.340 -0.001 0.000 0.208 1789 R C 1.196 177.423 176.300 -0.123 0.000 1.033 1789 R CA 0.694 56.754 56.100 -0.067 0.000 1.000 1789 R CB 0.215 30.465 30.300 -0.083 0.000 0.906 1789 R HN 0.055 nan 8.270 nan 0.000 0.462 1790 N N -0.971 117.617 118.700 -0.186 0.000 2.239 1790 N HA 0.081 4.820 4.740 -0.001 0.000 0.208 1790 N C -0.958 174.276 175.510 -0.460 0.000 1.200 1790 N CA 0.191 53.030 53.050 -0.353 0.000 0.895 1790 N CB 0.827 38.954 38.487 -0.600 0.000 1.085 1790 N HN -0.049 nan 8.380 nan 0.000 0.500 1791 F N 1.193 121.167 119.950 0.040 0.000 2.495 1791 F HA 0.272 4.800 4.527 0.001 0.000 0.327 1791 F C 1.038 176.892 175.800 0.089 0.000 1.103 1791 F CA -1.095 56.978 58.000 0.122 0.000 0.949 1791 F CB 1.348 40.505 39.000 0.261 0.000 1.142 1791 F HN -0.243 nan 8.300 nan 0.000 0.457 1792 T N -0.123 114.571 114.554 0.234 0.000 2.856 1792 T HA 0.163 4.513 4.350 -0.001 0.000 0.306 1792 T C -1.975 172.828 174.700 0.172 0.000 1.062 1792 T CA -1.386 60.809 62.100 0.159 0.000 1.083 1792 T CB 1.184 70.127 68.868 0.126 0.000 0.984 1792 T HN 0.306 nan 8.240 nan 0.000 0.542 1793 P HA -0.169 nan 4.420 nan 0.000 0.216 1793 P C 1.682 179.043 177.300 0.102 0.000 1.150 1793 P CA 1.565 64.728 63.100 0.104 0.000 0.843 1793 P CB -0.030 31.711 31.700 0.068 0.000 0.787 1794 Q N -0.155 119.701 119.800 0.094 0.000 2.187 1794 Q HA -0.117 4.222 4.340 -0.001 0.000 0.199 1794 Q C 1.866 177.928 176.000 0.104 0.000 0.957 1794 Q CA 1.516 57.371 55.803 0.086 0.000 0.857 1794 Q CB -1.192 27.586 28.738 0.067 0.000 0.929 1794 Q HN 0.226 nan 8.270 nan 0.000 0.453 1795 E N 0.809 121.083 120.200 0.123 0.000 2.023 1795 E HA -0.164 4.186 4.350 -0.001 0.000 0.196 1795 E C 2.016 178.655 176.600 0.066 0.000 1.003 1795 E CA 1.644 58.123 56.400 0.133 0.000 0.809 1795 E CB -0.251 29.607 29.700 0.262 0.000 0.755 1795 E HN 0.436 nan 8.360 nan 0.000 0.449 1796 I N 1.057 121.701 120.570 0.123 0.000 2.194 1796 I HA -0.312 3.858 4.170 -0.001 0.000 0.246 1796 I C 2.643 178.780 176.117 0.034 0.000 1.093 1796 I CA 1.339 62.703 61.300 0.108 0.000 1.355 1796 I CB -0.256 37.882 38.000 0.229 0.000 1.046 1796 I HN 0.189 nan 8.210 nan 0.000 0.413 1797 E N 0.372 120.608 120.200 0.060 0.000 2.072 1797 E HA -0.286 4.063 4.350 -0.001 0.000 0.191 1797 E C 2.260 178.866 176.600 0.009 0.000 0.985 1797 E CA 1.206 57.630 56.400 0.040 0.000 0.801 1797 E CB -0.209 29.526 29.700 0.057 0.000 0.750 1797 E HN 0.521 nan 8.360 nan 0.000 0.452 1798 Y N 0.590 120.839 120.300 -0.086 0.000 2.114 1798 Y HA -0.276 4.275 4.550 0.002 0.000 0.284 1798 Y C 2.301 178.098 175.900 -0.171 0.000 1.143 1798 Y CA 1.919 59.958 58.100 -0.102 0.000 1.135 1798 Y CB -0.583 37.824 38.460 -0.087 0.000 0.980 1798 Y HN 0.182 nan 8.280 nan 0.000 0.499 1799 C N -0.246 118.906 119.300 -0.245 0.000 2.429 1799 C HA -0.161 4.298 4.460 -0.001 0.000 0.277 1799 C C 2.878 177.652 174.990 -0.361 0.000 1.262 1799 C CA 1.570 60.284 59.018 -0.506 0.000 1.733 1799 C CB -1.369 25.553 27.740 -1.364 0.000 2.010 1799 C HN 0.647 nan 8.230 nan 0.000 0.483 1800 S N 0.995 116.565 115.700 -0.216 0.000 2.419 1800 S HA -0.103 4.367 4.470 -0.001 0.000 0.235 1800 S C 1.833 176.370 174.600 -0.106 0.000 1.019 1800 S CA 1.299 59.461 58.200 -0.064 0.000 0.982 1800 S CB -0.310 62.895 63.200 0.009 0.000 0.789 1800 S HN 0.748 nan 8.310 nan 0.000 0.490 1801 A N 0.588 123.298 122.820 -0.184 0.000 2.278 1801 A HA 0.184 4.503 4.320 -0.001 0.000 0.212 1801 A C 0.733 178.185 177.584 -0.220 0.000 1.213 1801 A CA 0.024 51.953 52.037 -0.179 0.000 0.840 1801 A CB 0.106 18.997 19.000 -0.181 0.000 0.866 1801 A HN 0.251 nan 8.150 nan 0.000 0.489 1802 Q N -0.544 119.105 119.800 -0.251 0.000 2.221 1802 Q HA 0.316 4.655 4.340 -0.001 0.000 0.242 1802 Q C -1.750 174.187 176.000 -0.105 0.000 0.940 1802 Q CA -2.247 53.426 55.803 -0.216 0.000 0.896 1802 Q CB 0.300 28.882 28.738 -0.261 0.000 1.226 1802 Q HN 0.060 nan 8.270 nan 0.000 0.463 1803 P HA -0.104 nan 4.420 nan 0.000 0.215 1803 P C 0.145 177.436 177.300 -0.014 0.000 1.153 1803 P CA 1.230 64.315 63.100 -0.025 0.000 0.853 1803 P CB 0.347 32.047 31.700 -0.000 0.000 0.788 1804 S N -1.125 114.569 115.700 -0.011 0.000 2.601 1804 S HA 0.257 4.726 4.470 -0.001 0.000 0.312 1804 S C 0.931 175.511 174.600 -0.033 0.000 1.107 1804 S CA -0.650 57.541 58.200 -0.014 0.000 1.129 1804 S CB 0.131 63.330 63.200 -0.002 0.000 0.982 1804 S HN -0.278 nan 8.310 nan 0.000 0.469 1805 V N 5.249 125.159 119.914 -0.006 0.000 2.358 1805 V HA -0.155 3.964 4.120 -0.001 0.000 0.246 1805 V C 2.677 178.854 176.094 0.138 0.000 1.047 1805 V CA 2.137 64.461 62.300 0.040 0.000 1.035 1805 V CB -0.659 31.219 31.823 0.091 0.000 0.658 1805 V HN 0.890 nan 8.190 nan 0.000 0.452 1806 Q N -0.203 119.650 119.800 0.087 0.000 2.079 1806 Q HA -0.184 4.155 4.340 -0.001 0.000 0.200 1806 Q C 2.432 178.457 176.000 0.042 0.000 0.974 1806 Q CA 1.983 57.836 55.803 0.083 0.000 0.840 1806 Q CB -0.090 28.654 28.738 0.011 0.000 0.898 1806 Q HN 0.627 nan 8.270 nan 0.000 0.430 1807 S N 0.073 115.729 115.700 -0.073 0.000 2.370 1807 S HA -0.176 4.293 4.470 -0.001 0.000 0.226 1807 S C 1.951 176.420 174.600 -0.217 0.000 1.033 1807 S CA 1.267 59.308 58.200 -0.264 0.000 1.011 1807 S CB -0.392 62.459 63.200 -0.582 0.000 0.852 1807 S HN 0.403 nan 8.310 nan 0.000 0.457 1808 S N 0.274 115.902 115.700 -0.121 0.000 2.356 1808 S HA -0.066 4.403 4.470 -0.001 0.000 0.223 1808 S C 1.579 176.171 174.600 -0.013 0.000 1.032 1808 S CA 1.097 59.261 58.200 -0.059 0.000 1.005 1808 S CB -0.435 62.689 63.200 -0.127 0.000 0.867 1808 S HN 0.454 nan 8.310 nan 0.000 0.449 1809 F N 1.788 121.732 119.950 -0.011 0.000 2.171 1809 F HA 0.052 4.578 4.527 -0.002 0.000 0.300 1809 F C 2.545 178.470 175.800 0.208 0.000 1.090 1809 F CA 0.927 58.920 58.000 -0.012 0.000 1.293 1809 F CB -0.813 38.070 39.000 -0.195 0.000 1.013 1809 F HN 0.266 nan 8.300 nan 0.000 0.486 1810 A N 0.011 123.022 122.820 0.319 0.000 1.933 1810 A HA -0.050 4.270 4.320 -0.001 0.000 0.218 1810 A C 2.548 180.327 177.584 0.325 0.000 1.175 1810 A CA 1.722 53.940 52.037 0.302 0.000 0.628 1810 A CB -1.556 17.535 19.000 0.152 0.000 0.814 1810 A HN 0.404 nan 8.150 nan 0.000 0.444 1811 G N -1.060 107.874 108.800 0.225 0.000 2.404 1811 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.215 1811 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.215 1811 G C 1.574 176.618 174.900 0.240 0.000 1.174 1811 G CA 1.590 46.821 45.100 0.218 0.000 0.780 1811 G HN 0.412 nan 8.290 nan 0.000 0.537 1812 T N -0.134 114.586 114.554 0.276 0.000 2.788 1812 T HA -0.148 4.202 4.350 -0.001 0.000 0.268 1812 T C 1.778 176.700 174.700 0.369 0.000 1.044 1812 T CA 1.061 63.337 62.100 0.294 0.000 1.139 1812 T CB -0.237 68.842 68.868 0.353 0.000 0.867 1812 T HN 0.512 nan 8.240 nan 0.000 0.454 1813 W N 1.819 123.327 121.300 0.347 0.000 2.358 1813 W HA -0.162 4.497 4.660 -0.002 0.000 0.303 1813 W C 2.165 178.769 176.519 0.142 0.000 1.208 1813 W CA 1.230 58.723 57.345 0.248 0.000 1.274 1813 W CB -0.394 29.288 29.460 0.370 0.000 1.138 1813 W HN 0.231 nan 8.180 nan 0.000 0.515 1814 S N 1.011 116.848 115.700 0.228 0.000 2.383 1814 S HA -0.176 4.293 4.470 -0.001 0.000 0.229 1814 S C 2.087 176.682 174.600 -0.009 0.000 1.030 1814 S CA 1.642 59.897 58.200 0.090 0.000 1.002 1814 S CB -0.788 62.507 63.200 0.158 0.000 0.829 1814 S HN 0.372 nan 8.310 nan 0.000 0.467 1815 A N 1.958 124.791 122.820 0.022 0.000 1.877 1815 A HA -0.146 4.173 4.320 -0.001 0.000 0.216 1815 A C 2.064 179.601 177.584 -0.079 0.000 1.186 1815 A CA 1.570 53.600 52.037 -0.012 0.000 0.620 1815 A CB -0.481 18.527 19.000 0.014 0.000 0.822 1815 A HN 0.465 nan 8.150 nan 0.000 0.443 1816 K N -0.361 119.950 120.400 -0.149 0.000 2.032 1816 K HA -0.152 4.167 4.320 -0.001 0.000 0.209 1816 K C 2.034 178.491 176.600 -0.238 0.000 1.048 1816 K CA 1.481 57.627 56.287 -0.234 0.000 0.927 1816 K CB -0.179 32.085 32.500 -0.393 0.000 0.712 1816 K HN 0.436 nan 8.250 nan 0.000 0.441 1817 E N 0.644 120.639 120.200 -0.342 0.000 2.051 1817 E HA -0.184 4.165 4.350 -0.001 0.000 0.192 1817 E C 2.163 178.737 176.600 -0.044 0.000 0.991 1817 E CA 1.287 57.560 56.400 -0.211 0.000 0.799 1817 E CB -0.255 29.289 29.700 -0.260 0.000 0.748 1817 E HN 0.330 nan 8.360 nan 0.000 0.449 1818 A N 1.164 123.951 122.820 -0.055 0.000 1.908 1818 A HA -0.163 4.157 4.320 -0.001 0.000 0.218 1818 A C 2.648 180.212 177.584 -0.034 0.000 1.181 1818 A CA 1.646 53.665 52.037 -0.030 0.000 0.627 1818 A CB -0.792 18.196 19.000 -0.021 0.000 0.818 1818 A HN 0.134 nan 8.150 nan 0.000 0.445 1819 V N -1.114 118.781 119.914 -0.032 0.000 2.295 1819 V HA -0.241 3.879 4.120 -0.001 0.000 0.246 1819 V C 2.286 178.376 176.094 -0.006 0.000 1.049 1819 V CA 2.174 64.457 62.300 -0.028 0.000 1.024 1819 V CB -0.963 30.839 31.823 -0.035 0.000 0.648 1819 V HN 0.653 nan 8.190 nan 0.000 0.447 1820 F N 1.340 121.220 119.950 -0.117 0.000 2.120 1820 F HA -0.226 4.300 4.527 -0.001 0.000 0.300 1820 F C 2.352 178.105 175.800 -0.078 0.000 1.095 1820 F CA 1.911 59.848 58.000 -0.105 0.000 1.249 1820 F CB -0.434 38.489 39.000 -0.130 0.000 0.995 1820 F HN 0.036 nan 8.300 nan 0.000 0.480 1821 K N 0.053 120.289 120.400 -0.275 0.000 2.103 1821 K HA -0.170 4.150 4.320 -0.001 0.000 0.207 1821 K C 2.331 178.773 176.600 -0.264 0.000 1.048 1821 K CA 1.703 57.795 56.287 -0.326 0.000 0.930 1821 K CB -0.491 31.931 32.500 -0.130 0.000 0.716 1821 K HN 0.463 nan 8.250 nan 0.000 0.444 1822 S N 0.992 116.588 115.700 -0.173 0.000 2.447 1822 S HA -0.052 4.417 4.470 -0.001 0.000 0.233 1822 S C 1.972 176.487 174.600 -0.142 0.000 1.006 1822 S CA 0.619 58.742 58.200 -0.127 0.000 0.957 1822 S CB -0.391 62.759 63.200 -0.083 0.000 0.773 1822 S HN 0.181 nan 8.310 nan 0.000 0.507 1823 L N 1.191 122.301 121.223 -0.189 0.000 2.109 1823 L HA 0.181 4.520 4.340 -0.001 0.000 0.207 1823 L C 1.674 178.430 176.870 -0.191 0.000 1.086 1823 L CA 0.578 55.319 54.840 -0.166 0.000 0.760 1823 L CB -1.372 40.601 42.059 -0.142 0.000 0.910 1823 L HN 0.592 nan 8.230 nan 0.000 0.437 1824 G N 1.128 109.753 108.800 -0.293 0.000 2.462 1824 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.283 1824 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.283 1824 G C -0.264 174.522 174.900 -0.189 0.000 1.043 1824 G CA 0.235 45.193 45.100 -0.237 0.000 1.300 1824 G HN 0.290 nan 8.290 nan 0.000 0.518 1834 L N 1.648 122.767 121.223 -0.172 0.000 2.741 1834 L HA 0.236 4.576 4.340 -0.001 0.000 0.237 1834 L C 1.935 178.678 176.870 -0.211 0.000 1.178 1834 L CA 0.089 54.774 54.840 -0.258 0.000 0.973 1834 L CB 0.130 41.930 42.059 -0.432 0.000 1.255 1834 L HN 0.922 nan 8.230 nan 0.000 0.498 1835 K N 0.238 120.553 120.400 -0.141 0.000 2.365 1835 K HA -0.145 4.175 4.320 -0.001 0.000 0.199 1835 K C 1.050 177.645 176.600 -0.010 0.000 1.045 1835 K CA 0.797 57.036 56.287 -0.079 0.000 0.962 1835 K CB 0.293 32.767 32.500 -0.043 0.000 0.759 1835 K HN 0.278 nan 8.250 nan 0.000 0.469 1836 D N 0.861 121.245 120.400 -0.027 0.000 2.149 1836 D HA -0.121 4.518 4.640 -0.001 0.000 0.198 1836 D C 0.478 176.766 176.300 -0.020 0.000 0.990 1836 D CA 1.031 55.044 54.000 0.021 0.000 0.839 1836 D CB 0.060 40.845 40.800 -0.026 0.000 0.948 1836 D HN 0.231 nan 8.370 nan 0.000 0.460 1837 I N 1.359 121.878 120.570 -0.085 0.000 2.291 1837 I HA 0.119 4.288 4.170 -0.001 0.000 0.290 1837 I C 0.364 176.422 176.117 -0.097 0.000 1.050 1837 I CA -0.301 60.929 61.300 -0.116 0.000 1.245 1837 I CB 0.913 38.842 38.000 -0.119 0.000 1.405 1837 I HN -0.193 nan 8.210 nan 0.000 0.478 1838 E N 7.274 127.411 120.200 -0.106 0.000 2.166 1838 E HA 0.422 4.771 4.350 -0.001 0.000 0.275 1838 E C -1.058 175.512 176.600 -0.050 0.000 0.941 1838 E CA -0.798 55.583 56.400 -0.032 0.000 0.784 1838 E CB 1.286 31.026 29.700 0.068 0.000 1.115 1838 E HN 0.379 nan 8.360 nan 0.000 0.399 1839 I N 5.658 126.213 120.570 -0.024 0.000 2.339 1839 I HA 0.142 4.312 4.170 -0.001 0.000 0.290 1839 I C 0.056 176.127 176.117 -0.077 0.000 0.994 1839 I CA -0.923 60.346 61.300 -0.051 0.000 1.191 1839 I CB 0.888 38.865 38.000 -0.038 0.000 1.343 1839 I HN 0.341 nan 8.210 nan 0.000 0.458 1840 V N 5.338 125.196 119.914 -0.093 0.000 2.294 1840 V HA 0.595 4.714 4.120 -0.001 0.000 0.272 1840 V C -0.006 175.974 176.094 -0.190 0.000 1.027 1840 V CA -0.726 61.506 62.300 -0.113 0.000 0.823 1840 V CB 0.434 32.226 31.823 -0.053 0.000 1.030 1840 V HN 0.695 nan 8.190 nan 0.000 0.457 1841 R N 3.618 123.889 120.500 -0.382 0.000 2.460 1841 R HA 0.860 5.199 4.340 -0.001 0.000 0.303 1841 R C -1.235 174.807 176.300 -0.430 0.000 0.968 1841 R CA -0.754 55.030 56.100 -0.527 0.000 0.889 1841 R CB 2.387 32.109 30.300 -0.962 0.000 1.123 1841 R HN 0.594 nan 8.270 nan 0.000 0.455 1842 V N 2.940 122.771 119.914 -0.138 0.000 2.482 1842 V HA 0.179 4.299 4.120 -0.001 0.000 0.295 1842 V C -0.369 175.795 176.094 0.117 0.000 1.026 1842 V CA -1.347 60.995 62.300 0.070 0.000 0.856 1842 V CB 1.478 33.328 31.823 0.045 0.000 1.001 1842 V HN 0.722 nan 8.190 nan 0.000 0.424 1843 N N 5.228 124.078 118.700 0.249 0.000 2.232 1843 N HA -0.047 4.692 4.740 -0.001 0.000 0.251 1843 N C 1.148 176.709 175.510 0.086 0.000 1.242 1843 N CA 1.003 54.152 53.050 0.166 0.000 0.837 1843 N CB 0.140 38.708 38.487 0.135 0.000 1.079 1843 N HN 0.994 nan 8.380 nan 0.000 0.461 1844 K N -1.879 118.558 120.400 0.062 0.000 3.500 1844 K HA -0.269 4.050 4.320 -0.001 0.000 0.313 1844 K C -1.023 175.593 176.600 0.027 0.000 1.338 1844 K CA 1.185 57.494 56.287 0.037 0.000 0.963 1844 K CB -1.635 30.884 32.500 0.032 0.000 1.267 1844 K HN 0.548 nan 8.250 nan 0.000 0.448 1845 N N 0.625 119.340 118.700 0.025 0.000 2.478 1845 N HA 0.414 5.153 4.740 -0.001 0.000 0.291 1845 N C -0.847 174.660 175.510 -0.004 0.000 1.090 1845 N CA 0.230 53.286 53.050 0.009 0.000 0.911 1845 N CB 1.969 40.460 38.487 0.007 0.000 1.546 1845 N HN 0.452 nan 8.380 nan 0.000 0.500 1846 A N 2.974 125.789 122.820 -0.007 0.000 2.616 1846 A HA 0.128 4.447 4.320 -0.001 0.000 0.234 1846 A C -1.907 175.656 177.584 -0.034 0.000 1.024 1846 A CA 0.081 52.108 52.037 -0.016 0.000 0.758 1846 A CB -0.654 18.338 19.000 -0.013 0.000 0.939 1846 A HN 0.410 nan 8.150 nan 0.000 0.510 1847 P HA 0.394 nan 4.420 nan 0.000 0.270 1847 P C -0.407 176.857 177.300 -0.059 0.000 1.223 1847 P CA 0.358 63.413 63.100 -0.075 0.000 0.785 1847 P CB 0.749 32.405 31.700 -0.073 0.000 0.923 1848 A N 1.583 124.363 122.820 -0.068 0.000 2.365 1848 A HA 0.583 4.902 4.320 -0.001 0.000 0.318 1848 A C -0.861 176.686 177.584 -0.062 0.000 1.091 1848 A CA -0.624 51.380 52.037 -0.054 0.000 0.763 1848 A CB 1.030 20.003 19.000 -0.045 0.000 1.248 1848 A HN 0.307 nan 8.150 nan 0.000 0.442 1849 V N 1.944 121.821 119.914 -0.061 0.000 2.439 1849 V HA 0.412 4.532 4.120 -0.001 0.000 0.282 1849 V C -0.059 175.977 176.094 -0.096 0.000 1.039 1849 V CA -0.238 62.016 62.300 -0.077 0.000 0.913 1849 V CB 1.089 32.870 31.823 -0.070 0.000 0.983 1849 V HN 0.919 nan 8.190 nan 0.000 0.460 1850 E N 4.755 124.869 120.200 -0.144 0.000 2.244 1850 E HA 0.496 4.845 4.350 -0.001 0.000 0.260 1850 E C -1.259 175.063 176.600 -0.464 0.000 0.884 1850 E CA -0.528 55.737 56.400 -0.225 0.000 0.777 1850 E CB 2.174 31.779 29.700 -0.158 0.000 1.197 1850 E HN 0.539 nan 8.360 nan 0.000 0.416 1851 L N 2.925 123.916 121.223 -0.386 0.000 2.379 1851 L HA 0.522 4.861 4.340 -0.001 0.000 0.269 1851 L C -0.026 176.564 176.870 -0.467 0.000 1.084 1851 L CA -0.413 54.201 54.840 -0.377 0.000 0.802 1851 L CB 0.665 42.633 42.059 -0.153 0.000 1.175 1851 L HN 0.573 nan 8.230 nan 0.000 0.448 1852 H N -0.482 118.578 119.070 -0.016 0.000 2.977 1852 H HA 0.531 5.086 4.556 -0.002 0.000 0.350 1852 H C 0.451 175.769 175.328 -0.016 0.000 1.238 1852 H CA -0.201 55.839 56.048 -0.015 0.000 1.124 1852 H CB 1.638 31.390 29.762 -0.017 0.000 1.866 1852 H HN 0.769 nan 8.280 nan 0.000 0.550 1853 G N 0.838 109.716 108.800 0.131 0.000 2.627 1853 G HA2 -0.444 3.515 3.960 -0.001 0.000 0.312 1853 G HA3 -0.444 3.515 3.960 -0.001 0.000 0.312 1853 G C 0.946 175.868 174.900 0.037 0.000 1.299 1853 G CA 0.772 45.907 45.100 0.059 0.000 0.989 1853 G HN 0.714 nan 8.290 nan 0.000 0.547 1854 N N 1.027 119.740 118.700 0.021 0.000 2.104 1854 N HA -0.129 4.611 4.740 -0.001 0.000 0.190 1854 N C 2.691 178.215 175.510 0.024 0.000 1.024 1854 N CA 2.272 55.332 53.050 0.017 0.000 0.853 1854 N CB -0.741 37.750 38.487 0.006 0.000 1.008 1854 N HN 0.889 nan 8.380 nan 0.000 0.424 1855 A N 1.647 124.478 122.820 0.019 0.000 1.903 1855 A HA -0.241 4.078 4.320 -0.001 0.000 0.219 1855 A C 2.237 179.831 177.584 0.017 0.000 1.191 1855 A CA 1.885 53.937 52.037 0.026 0.000 0.638 1855 A CB -0.621 18.377 19.000 -0.003 0.000 0.823 1855 A HN 0.317 nan 8.150 nan 0.000 0.451 1856 K N -0.351 120.055 120.400 0.010 0.000 2.057 1856 K HA -0.160 4.159 4.320 -0.001 0.000 0.206 1856 K C 2.093 178.699 176.600 0.009 0.000 1.050 1856 K CA 1.668 57.956 56.287 0.002 0.000 0.935 1856 K CB -0.166 32.344 32.500 0.017 0.000 0.715 1856 K HN 0.506 nan 8.250 nan 0.000 0.439 1857 K N 0.101 120.511 120.400 0.016 0.000 2.002 1857 K HA -0.111 4.208 4.320 -0.001 0.000 0.209 1857 K C 2.151 178.758 176.600 0.012 0.000 1.048 1857 K CA 1.428 57.723 56.287 0.014 0.000 0.930 1857 K CB -0.239 32.270 32.500 0.015 0.000 0.714 1857 K HN 0.161 nan 8.250 nan 0.000 0.438 1858 A N 1.332 124.164 122.820 0.020 0.000 2.076 1858 A HA -0.112 4.207 4.320 -0.001 0.000 0.220 1858 A C 2.271 179.861 177.584 0.009 0.000 1.160 1858 A CA 1.808 53.858 52.037 0.022 0.000 0.653 1858 A CB -0.604 18.423 19.000 0.045 0.000 0.801 1858 A HN 0.368 nan 8.150 nan 0.000 0.455 1859 A N -0.087 122.736 122.820 0.005 0.000 1.874 1859 A HA -0.066 4.253 4.320 -0.001 0.000 0.214 1859 A C 1.885 179.462 177.584 -0.012 0.000 1.189 1859 A CA 1.372 53.404 52.037 -0.009 0.000 0.615 1859 A CB -0.421 18.571 19.000 -0.014 0.000 0.830 1859 A HN 0.579 nan 8.150 nan 0.000 0.443 1860 E N -0.336 119.860 120.200 -0.007 0.000 2.106 1860 E HA -0.186 4.163 4.350 -0.001 0.000 0.192 1860 E C 1.857 178.454 176.600 -0.007 0.000 0.984 1860 E CA 1.076 57.471 56.400 -0.007 0.000 0.806 1860 E CB -0.127 29.572 29.700 -0.003 0.000 0.750 1860 E HN 0.749 nan 8.360 nan 0.000 0.458 1861 E N 0.026 120.224 120.200 -0.004 0.000 2.472 1861 E HA -0.094 4.255 4.350 -0.001 0.000 0.200 1861 E C 1.182 177.777 176.600 -0.008 0.000 1.046 1861 E CA 0.576 56.974 56.400 -0.003 0.000 0.871 1861 E CB 0.141 29.842 29.700 0.002 0.000 0.806 1861 E HN 0.217 nan 8.360 nan 0.000 0.533 1862 A N -0.615 122.198 122.820 -0.013 0.000 2.382 1862 A HA 0.381 4.700 4.320 -0.001 0.000 0.228 1862 A C 1.446 179.018 177.584 -0.021 0.000 1.217 1862 A CA 0.610 52.635 52.037 -0.020 0.000 0.923 1862 A CB 0.455 19.438 19.000 -0.029 0.000 0.979 1862 A HN 0.313 nan 8.150 nan 0.000 0.515 1863 G N -0.843 107.947 108.800 -0.018 0.000 2.141 1863 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.242 1863 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.242 1863 G C 0.128 175.016 174.900 -0.020 0.000 0.982 1863 G CA 0.057 45.146 45.100 -0.017 0.000 0.662 1863 G HN 0.797 nan 8.290 nan 0.000 0.527 1864 V N 1.229 121.129 119.914 -0.024 0.000 2.421 1864 V HA 0.562 4.681 4.120 -0.001 0.000 0.271 1864 V C 1.753 177.833 176.094 -0.024 0.000 1.031 1864 V CA 1.720 64.003 62.300 -0.028 0.000 1.032 1864 V CB 0.454 32.256 31.823 -0.034 0.000 1.009 1864 V HN 0.715 nan 8.190 nan 0.000 0.477 1865 T N 2.354 116.894 114.554 -0.023 0.000 3.037 1865 T HA 0.204 4.553 4.350 -0.001 0.000 0.252 1865 T C 0.547 175.233 174.700 -0.023 0.000 1.073 1865 T CA 0.562 62.650 62.100 -0.021 0.000 1.091 1865 T CB 0.131 68.989 68.868 -0.017 0.000 0.935 1865 T HN 0.615 nan 8.240 nan 0.000 0.488 1866 D N -0.835 119.549 120.400 -0.027 0.000 2.706 1866 D HA 0.478 5.117 4.640 -0.001 0.000 0.227 1866 D C -1.874 174.406 176.300 -0.033 0.000 1.233 1866 D CA -0.234 53.748 54.000 -0.029 0.000 0.768 1866 D CB 1.844 42.629 40.800 -0.025 0.000 1.490 1866 D HN -0.041 nan 8.370 nan 0.000 0.458 1867 V N 3.237 123.128 119.914 -0.037 0.000 2.638 1867 V HA 0.589 4.708 4.120 -0.001 0.000 0.306 1867 V C -0.343 175.728 176.094 -0.037 0.000 1.052 1867 V CA -0.830 61.446 62.300 -0.040 0.000 0.885 1867 V CB 1.908 33.703 31.823 -0.046 0.000 0.999 1867 V HN 0.380 nan 8.190 nan 0.000 0.424 1868 K N 2.583 122.963 120.400 -0.033 0.000 2.267 1868 K HA 0.848 5.167 4.320 -0.001 0.000 0.246 1868 K C -1.206 175.378 176.600 -0.028 0.000 0.954 1868 K CA -0.779 55.490 56.287 -0.029 0.000 0.824 1868 K CB 3.005 35.491 32.500 -0.024 0.000 1.167 1868 K HN 0.428 nan 8.250 nan 0.000 0.431 1869 V N -0.036 119.863 119.914 -0.026 0.000 2.971 1869 V HA 0.523 4.643 4.120 -0.001 0.000 0.309 1869 V C -1.291 174.796 176.094 -0.013 0.000 1.130 1869 V CA -0.418 61.870 62.300 -0.021 0.000 0.964 1869 V CB 2.341 34.149 31.823 -0.026 0.000 1.029 1869 V HN 0.850 nan 8.190 nan 0.000 0.427 1870 S N 5.230 120.929 115.700 -0.003 0.000 2.548 1870 S HA 0.841 5.311 4.470 -0.001 0.000 0.286 1870 S C -1.203 173.411 174.600 0.023 0.000 1.098 1870 S CA -0.569 57.635 58.200 0.007 0.000 0.930 1870 S CB 1.384 64.587 63.200 0.006 0.000 1.070 1870 S HN 0.598 nan 8.310 nan 0.000 0.480 1871 I N 2.165 122.757 120.570 0.037 0.000 2.647 1871 I HA 0.626 4.795 4.170 -0.001 0.000 0.295 1871 I C -0.323 175.842 176.117 0.080 0.000 1.078 1871 I CA -0.548 60.794 61.300 0.070 0.000 1.048 1871 I CB 2.307 40.361 38.000 0.090 0.000 1.239 1871 I HN 0.553 nan 8.210 nan 0.000 0.421 1872 S N 2.626 118.388 115.700 0.102 0.000 2.570 1872 S HA 0.744 5.213 4.470 -0.001 0.000 0.270 1872 S C -1.616 173.075 174.600 0.151 0.000 1.149 1872 S CA -0.529 57.713 58.200 0.071 0.000 0.837 1872 S CB 1.405 64.617 63.200 0.019 0.000 1.124 1872 S HN 0.858 nan 8.310 nan 0.000 0.465 1873 H N -0.159 118.944 119.070 0.056 0.000 3.017 1873 H HA 0.806 5.360 4.556 -0.002 0.000 0.346 1873 H C -1.171 174.184 175.328 0.045 0.000 1.286 1873 H CA -0.786 55.296 56.048 0.058 0.000 1.120 1873 H CB 0.892 30.696 29.762 0.070 0.000 1.860 1873 H HN 0.546 nan 8.280 nan 0.000 0.542 1874 D N -0.467 120.026 120.400 0.154 0.000 2.808 1874 D HA 0.176 4.815 4.640 -0.001 0.000 0.249 1874 D C 0.172 176.588 176.300 0.193 0.000 1.151 1874 D CA -0.606 53.456 54.000 0.104 0.000 1.089 1874 D CB 0.052 40.880 40.800 0.047 0.000 1.295 1874 D HN 0.466 nan 8.370 nan 0.000 0.631 1875 D N -1.022 119.446 120.400 0.114 0.000 2.218 1875 D HA -0.008 4.631 4.640 -0.001 0.000 0.204 1875 D C 1.742 178.090 176.300 0.079 0.000 0.976 1875 D CA 0.836 54.893 54.000 0.095 0.000 0.853 1875 D CB 0.129 40.964 40.800 0.059 0.000 0.939 1875 D HN 0.284 nan 8.370 nan 0.000 0.481 1876 L N -0.790 120.479 121.223 0.077 0.000 2.316 1876 L HA 0.120 4.460 4.340 -0.001 0.000 0.207 1876 L C 0.916 177.828 176.870 0.071 0.000 1.070 1876 L CA 0.226 55.102 54.840 0.061 0.000 0.820 1876 L CB 0.230 42.320 42.059 0.051 0.000 0.992 1876 L HN 0.014 nan 8.230 nan 0.000 0.466 1877 Q N -1.209 118.649 119.800 0.097 0.000 2.687 1877 Q HA 0.677 5.016 4.340 -0.001 0.000 0.295 1877 Q C -1.724 174.366 176.000 0.150 0.000 0.920 1877 Q CA -0.922 54.945 55.803 0.106 0.000 0.766 1877 Q CB 2.151 30.941 28.738 0.087 0.000 1.467 1877 Q HN -0.085 nan 8.270 nan 0.000 0.415 1878 A N 0.873 123.785 122.820 0.154 0.000 2.337 1878 A HA 0.830 5.150 4.320 -0.001 0.000 0.331 1878 A C -0.935 176.738 177.584 0.149 0.000 1.137 1878 A CA -0.632 51.518 52.037 0.188 0.000 0.807 1878 A CB 1.893 21.010 19.000 0.196 0.000 1.250 1878 A HN 0.467 nan 8.150 nan 0.000 0.468 1879 V N 0.157 120.152 119.914 0.134 0.000 2.789 1879 V HA 0.826 4.946 4.120 -0.001 0.000 0.311 1879 V C 0.065 176.212 176.094 0.088 0.000 1.073 1879 V CA -0.218 62.141 62.300 0.098 0.000 0.921 1879 V CB 1.676 33.541 31.823 0.072 0.000 1.009 1879 V HN 1.478 nan 8.190 nan 0.000 0.426 1880 A N 3.198 126.059 122.820 0.069 0.000 2.449 1880 A HA 0.944 5.263 4.320 -0.001 0.000 0.302 1880 A C -1.367 176.233 177.584 0.026 0.000 1.048 1880 A CA -0.602 51.463 52.037 0.048 0.000 0.708 1880 A CB 2.101 21.129 19.000 0.047 0.000 1.274 1880 A HN 0.743 nan 8.150 nan 0.000 0.410 1881 V N 0.877 120.800 119.914 0.015 0.000 2.588 1881 V HA 0.803 4.923 4.120 -0.001 0.000 0.304 1881 V C 0.202 176.291 176.094 -0.007 0.000 1.042 1881 V CA -0.177 62.125 62.300 0.003 0.000 0.877 1881 V CB 1.565 33.390 31.823 0.004 0.000 0.996 1881 V HN 1.458 nan 8.190 nan 0.000 0.425 1882 A N 3.908 126.717 122.820 -0.017 0.000 2.401 1882 A HA 0.965 5.284 4.320 -0.001 0.000 0.310 1882 A C -0.757 176.808 177.584 -0.030 0.000 1.075 1882 A CA -0.656 51.366 52.037 -0.026 0.000 0.746 1882 A CB 2.065 21.045 19.000 -0.034 0.000 1.277 1882 A HN 1.485 nan 8.150 nan 0.000 0.425 1883 V N 0.364 120.260 119.914 -0.030 0.000 2.540 1883 V HA 0.871 4.990 4.120 -0.001 0.000 0.302 1883 V C -0.053 176.019 176.094 -0.036 0.000 1.035 1883 V CA -0.197 62.084 62.300 -0.032 0.000 0.873 1883 V CB 0.969 32.777 31.823 -0.025 0.000 0.992 1883 V HN 1.281 nan 8.190 nan 0.000 0.428 1884 S N 2.741 118.416 115.700 -0.041 0.000 2.593 1884 S HA 0.801 5.270 4.470 -0.001 0.000 0.297 1884 S C -0.156 174.423 174.600 -0.036 0.000 1.112 1884 S CA -0.582 57.593 58.200 -0.042 0.000 1.043 1884 S CB 1.831 64.999 63.200 -0.052 0.000 1.054 1884 S HN 0.911 nan 8.310 nan 0.000 0.516 1885 T N 2.460 116.995 114.554 -0.032 0.000 2.856 1885 T HA 0.589 4.938 4.350 -0.001 0.000 0.283 1885 T C -0.520 174.164 174.700 -0.027 0.000 1.008 1885 T CA -0.793 61.291 62.100 -0.027 0.000 0.997 1885 T CB 1.144 69.998 68.868 -0.023 0.000 0.992 1885 T HN 0.724 nan 8.240 nan 0.000 0.454 1886 K N 0.000 120.385 120.400 -0.024 0.000 2.780 1886 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 1886 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 1886 K CB 0.000 32.486 32.500 -0.024 0.000 1.064 1886 K HN 0.000 nan 8.250 nan 0.000 0.543