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 2wat_1_D DATA FIRST_RESID 1767 DATA SEQUENCE GGVGVDVELI TSINVENDTF IERNFTPQEI EYCSAQPSVQ SSFAGTWSAK DATA SEQUENCE EAVFKSLGVK SLGGGAALKD 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 3.960 3.960 0.001 0.000 0.244 1767 G C 0.000 174.874 174.900 -0.043 0.000 0.946 1767 G CA 0.000 45.079 45.100 -0.035 0.000 0.502 1768 G N -1.943 106.829 108.800 -0.046 0.000 2.667 1768 G HA2 0.707 4.667 3.960 0.001 0.000 0.294 1768 G HA3 0.707 4.667 3.960 0.001 0.000 0.294 1768 G C -1.948 172.921 174.900 -0.051 0.000 1.467 1768 G CA 0.198 45.264 45.100 -0.056 0.000 0.852 1768 G HN 1.722 nan 8.290 nan 0.000 0.521 1769 V N -0.153 119.732 119.914 -0.050 0.000 3.007 1769 V HA 1.000 5.121 4.120 0.001 0.000 0.311 1769 V C -0.051 176.019 176.094 -0.040 0.000 1.120 1769 V CA 0.295 62.571 62.300 -0.039 0.000 0.980 1769 V CB 2.262 34.070 31.823 -0.026 0.000 1.033 1769 V HN 1.767 nan 8.190 nan 0.000 0.429 1770 G N 2.760 111.542 108.800 -0.030 0.000 2.682 1770 G HA2 0.666 4.626 3.960 0.001 0.000 0.300 1770 G HA3 0.666 4.626 3.960 0.001 0.000 0.300 1770 G C -2.006 172.892 174.900 -0.003 0.000 1.391 1770 G CA -0.369 44.719 45.100 -0.020 0.000 0.990 1770 G HN 1.144 nan 8.290 nan 0.000 0.501 1771 V N 0.754 120.674 119.914 0.010 0.000 2.925 1771 V HA 0.835 4.956 4.120 0.001 0.000 0.311 1771 V C -1.822 174.292 176.094 0.032 0.000 1.104 1771 V CA -0.720 61.592 62.300 0.021 0.000 0.954 1771 V CB 2.515 34.351 31.823 0.022 0.000 1.022 1771 V HN 0.917 nan 8.190 nan 0.000 0.427 1772 D N 2.734 123.159 120.400 0.042 0.000 2.859 1772 D HA 0.605 5.245 4.640 0.001 0.000 0.223 1772 D C -1.882 174.467 176.300 0.083 0.000 1.218 1772 D CA -0.176 53.860 54.000 0.059 0.000 0.850 1772 D CB 2.442 43.267 40.800 0.041 0.000 1.656 1772 D HN 0.526 nan 8.370 nan 0.000 0.484 1773 V N 2.797 122.770 119.914 0.098 0.000 2.656 1773 V HA 0.678 4.798 4.120 0.001 0.000 0.307 1773 V C -1.416 174.760 176.094 0.138 0.000 1.051 1773 V CA -0.292 62.073 62.300 0.108 0.000 0.893 1773 V CB 1.791 33.663 31.823 0.082 0.000 0.999 1773 V HN 0.556 nan 8.190 nan 0.000 0.426 1774 E N 4.567 124.859 120.200 0.155 0.000 2.314 1774 E HA 0.402 4.752 4.350 0.001 0.000 0.272 1774 E C -1.379 175.290 176.600 0.116 0.000 0.884 1774 E CA -0.846 55.655 56.400 0.168 0.000 0.753 1774 E CB 2.365 32.225 29.700 0.268 0.000 1.213 1774 E HN 0.491 nan 8.360 nan 0.000 0.432 1775 L N 3.268 124.538 121.223 0.078 0.000 2.453 1775 L HA -0.003 4.338 4.340 0.001 0.000 0.272 1775 L C 1.740 178.636 176.870 0.043 0.000 1.182 1775 L CA 0.282 55.152 54.840 0.049 0.000 0.858 1775 L CB 0.074 42.145 42.059 0.020 0.000 1.120 1775 L HN 0.612 nan 8.230 nan 0.000 0.474 1776 I N 1.862 122.455 120.570 0.038 0.000 2.264 1776 I HA -0.260 3.911 4.170 0.001 0.000 0.248 1776 I C 2.115 178.231 176.117 -0.002 0.000 1.111 1776 I CA 1.820 63.135 61.300 0.024 0.000 1.382 1776 I CB -1.451 36.556 38.000 0.011 0.000 1.060 1776 I HN 0.837 nan 8.210 nan 0.000 0.418 1777 T N -1.668 112.877 114.554 -0.015 0.000 3.163 1777 T HA -0.040 4.311 4.350 0.001 0.000 0.260 1777 T C 1.803 176.455 174.700 -0.080 0.000 1.156 1777 T CA 0.862 62.936 62.100 -0.042 0.000 1.072 1777 T CB -0.565 68.281 68.868 -0.037 0.000 0.937 1777 T HN 0.446 nan 8.240 nan 0.000 0.528 1778 S N 0.908 116.559 115.700 -0.082 0.000 2.453 1778 S HA 0.140 4.610 4.470 0.001 0.000 0.231 1778 S C 0.844 175.288 174.600 -0.260 0.000 1.005 1778 S CA -0.175 57.933 58.200 -0.154 0.000 0.949 1778 S CB -0.493 62.639 63.200 -0.113 0.000 0.774 1778 S HN 0.476 nan 8.310 nan 0.000 0.510 1779 I N 3.516 123.983 120.570 -0.172 0.000 2.304 1779 I HA 0.328 4.498 4.170 0.001 0.000 0.291 1779 I C -0.214 175.797 176.117 -0.177 0.000 1.018 1779 I CA -0.373 60.816 61.300 -0.185 0.000 1.260 1779 I CB 0.779 38.767 38.000 -0.019 0.000 1.390 1779 I HN 0.214 nan 8.210 nan 0.000 0.475 1780 N N 6.654 125.209 118.700 -0.243 0.000 2.500 1780 N HA 0.132 4.872 4.740 0.001 0.000 0.236 1780 N C 0.744 176.155 175.510 -0.166 0.000 1.022 1780 N CA -0.222 52.721 53.050 -0.179 0.000 0.935 1780 N CB 1.407 39.779 38.487 -0.191 0.000 1.147 1780 N HN 0.340 nan 8.380 nan 0.000 0.512 1781 V N 2.853 122.676 119.914 -0.151 0.000 2.720 1781 V HA -0.144 3.977 4.120 0.001 0.000 0.256 1781 V C 1.585 177.595 176.094 -0.141 0.000 1.082 1781 V CA 1.381 63.565 62.300 -0.193 0.000 1.101 1781 V CB -0.407 31.369 31.823 -0.078 0.000 0.693 1781 V HN 0.556 nan 8.190 nan 0.000 0.479 1782 E N -0.145 119.998 120.200 -0.095 0.000 2.216 1782 E HA -0.031 4.319 4.350 0.001 0.000 0.192 1782 E C 1.345 177.910 176.600 -0.059 0.000 0.988 1782 E CA 0.127 56.487 56.400 -0.066 0.000 0.834 1782 E CB -0.384 29.284 29.700 -0.054 0.000 0.772 1782 E HN 0.467 nan 8.360 nan 0.000 0.479 1783 N N 1.827 120.488 118.700 -0.065 0.000 2.744 1783 N HA -0.055 4.685 4.740 0.001 0.000 0.290 1783 N C -0.211 175.305 175.510 0.009 0.000 1.206 1783 N CA 0.123 53.157 53.050 -0.025 0.000 1.119 1783 N CB 0.031 38.496 38.487 -0.037 0.000 1.449 1783 N HN -0.042 nan 8.380 nan 0.000 0.514 1784 D N 0.576 120.970 120.400 -0.010 0.000 2.182 1784 D HA -0.136 4.505 4.640 0.001 0.000 0.201 1784 D C 1.174 177.483 176.300 0.016 0.000 0.986 1784 D CA 1.367 55.361 54.000 -0.010 0.000 0.847 1784 D CB 0.106 40.901 40.800 -0.008 0.000 0.942 1784 D HN 0.458 nan 8.370 nan 0.000 0.467 1785 T N 0.398 114.973 114.554 0.036 0.000 2.708 1785 T HA -0.152 4.199 4.350 0.001 0.000 0.266 1785 T C 1.710 176.455 174.700 0.075 0.000 1.037 1785 T CA 0.761 62.890 62.100 0.048 0.000 1.146 1785 T CB -0.481 68.416 68.868 0.048 0.000 0.865 1785 T HN 0.149 nan 8.240 nan 0.000 0.435 1786 F N 1.996 121.922 119.950 -0.040 0.000 2.102 1786 F HA -0.098 4.429 4.527 0.000 0.000 0.298 1786 F C 1.926 177.743 175.800 0.029 0.000 1.105 1786 F CA 1.001 58.977 58.000 -0.039 0.000 1.239 1786 F CB -0.393 38.541 39.000 -0.109 0.000 0.991 1786 F HN -0.001 nan 8.300 nan 0.000 0.474 1787 I N 0.644 121.181 120.570 -0.054 0.000 2.142 1787 I HA -0.263 3.908 4.170 0.001 0.000 0.240 1787 I C 2.358 178.507 176.117 0.053 0.000 1.078 1787 I CA 1.559 62.808 61.300 -0.084 0.000 1.343 1787 I CB -1.586 36.277 38.000 -0.229 0.000 1.046 1787 I HN 0.183 nan 8.210 nan 0.000 0.405 1788 E N 0.384 120.595 120.200 0.019 0.000 2.160 1788 E HA -0.207 4.143 4.350 0.001 0.000 0.195 1788 E C 2.367 178.982 176.600 0.024 0.000 0.991 1788 E CA 0.968 57.394 56.400 0.043 0.000 0.810 1788 E CB -0.163 29.552 29.700 0.026 0.000 0.742 1788 E HN 0.231 nan 8.360 nan 0.000 0.466 1789 R N -0.219 120.264 120.500 -0.030 0.000 2.148 1789 R HA 0.046 4.386 4.340 0.001 0.000 0.223 1789 R C 1.065 177.314 176.300 -0.086 0.000 1.088 1789 R CA 1.086 57.156 56.100 -0.050 0.000 0.985 1789 R CB 0.223 30.490 30.300 -0.055 0.000 0.880 1789 R HN 0.142 nan 8.270 nan 0.000 0.451 1790 N N -1.341 117.269 118.700 -0.150 0.000 2.210 1790 N HA 0.063 4.803 4.740 0.001 0.000 0.203 1790 N C -0.877 174.391 175.510 -0.402 0.000 1.175 1790 N CA 0.290 53.173 53.050 -0.279 0.000 0.894 1790 N CB 0.911 39.150 38.487 -0.414 0.000 1.041 1790 N HN -0.056 nan 8.380 nan 0.000 0.506 1791 F N 1.009 120.966 119.950 0.012 0.000 2.540 1791 F HA 0.263 4.790 4.527 0.001 0.000 0.317 1791 F C 0.913 176.760 175.800 0.078 0.000 1.104 1791 F CA -1.110 56.949 58.000 0.097 0.000 0.913 1791 F CB 1.387 40.514 39.000 0.212 0.000 1.170 1791 F HN -0.241 nan 8.300 nan 0.000 0.450 1792 T N -0.346 114.352 114.554 0.240 0.000 2.813 1792 T HA 0.193 4.544 4.350 0.001 0.000 0.297 1792 T C -2.029 172.773 174.700 0.170 0.000 1.036 1792 T CA -1.493 60.700 62.100 0.154 0.000 1.044 1792 T CB 1.168 70.103 68.868 0.113 0.000 0.993 1792 T HN 0.288 nan 8.240 nan 0.000 0.535 1793 P HA -0.178 nan 4.420 nan 0.000 0.216 1793 P C 1.705 179.069 177.300 0.106 0.000 1.150 1793 P CA 1.490 64.650 63.100 0.101 0.000 0.843 1793 P CB -0.045 31.693 31.700 0.063 0.000 0.787 1794 Q N 0.171 120.030 119.800 0.099 0.000 2.172 1794 Q HA -0.137 4.203 4.340 0.001 0.000 0.200 1794 Q C 1.856 177.933 176.000 0.129 0.000 0.964 1794 Q CA 1.647 57.510 55.803 0.099 0.000 0.855 1794 Q CB -1.366 27.418 28.738 0.077 0.000 0.918 1794 Q HN 0.247 nan 8.270 nan 0.000 0.444 1795 E N 0.602 120.898 120.200 0.160 0.000 2.077 1795 E HA -0.128 4.222 4.350 0.001 0.000 0.193 1795 E C 1.985 178.671 176.600 0.143 0.000 0.989 1795 E CA 1.435 57.953 56.400 0.196 0.000 0.800 1795 E CB -0.196 29.712 29.700 0.348 0.000 0.746 1795 E HN 0.456 nan 8.360 nan 0.000 0.452 1796 I N 1.014 121.698 120.570 0.189 0.000 2.226 1796 I HA -0.261 3.909 4.170 0.001 0.000 0.245 1796 I C 2.634 178.787 176.117 0.060 0.000 1.100 1796 I CA 1.119 62.525 61.300 0.177 0.000 1.374 1796 I CB -0.197 37.943 38.000 0.233 0.000 1.057 1796 I HN 0.153 nan 8.210 nan 0.000 0.413 1797 E N 0.509 120.754 120.200 0.075 0.000 2.072 1797 E HA -0.284 4.067 4.350 0.001 0.000 0.191 1797 E C 2.270 178.874 176.600 0.007 0.000 0.985 1797 E CA 1.313 57.739 56.400 0.042 0.000 0.801 1797 E CB -0.177 29.559 29.700 0.060 0.000 0.750 1797 E HN 0.494 nan 8.360 nan 0.000 0.452 1798 Y N 0.785 121.039 120.300 -0.076 0.000 2.089 1798 Y HA -0.300 4.251 4.550 0.001 0.000 0.282 1798 Y C 2.428 178.212 175.900 -0.194 0.000 1.139 1798 Y CA 2.042 60.082 58.100 -0.100 0.000 1.123 1798 Y CB -0.594 37.824 38.460 -0.070 0.000 0.980 1798 Y HN 0.178 nan 8.280 nan 0.000 0.493 1799 C N -0.279 118.892 119.300 -0.215 0.000 2.413 1799 C HA -0.167 4.293 4.460 0.001 0.000 0.276 1799 C C 2.838 177.524 174.990 -0.508 0.000 1.248 1799 C CA 1.589 60.257 59.018 -0.584 0.000 1.742 1799 C CB -1.399 25.427 27.740 -1.523 0.000 2.017 1799 C HN 0.626 nan 8.230 nan 0.000 0.481 1800 S N 0.624 116.122 115.700 -0.336 0.000 2.469 1800 S HA -0.024 4.446 4.470 0.001 0.000 0.238 1800 S C 1.736 176.254 174.600 -0.136 0.000 0.998 1800 S CA 1.117 59.244 58.200 -0.122 0.000 0.957 1800 S CB -0.209 62.988 63.200 -0.005 0.000 0.764 1800 S HN 0.757 nan 8.310 nan 0.000 0.514 1801 A N 0.219 122.908 122.820 -0.218 0.000 2.348 1801 A HA 0.254 4.575 4.320 0.001 0.000 0.224 1801 A C 0.748 178.185 177.584 -0.244 0.000 1.227 1801 A CA -0.195 51.720 52.037 -0.202 0.000 0.885 1801 A CB 0.215 19.095 19.000 -0.200 0.000 0.933 1801 A HN 0.236 nan 8.150 nan 0.000 0.506 1802 Q N -0.103 119.520 119.800 -0.295 0.000 2.317 1802 Q HA 0.268 4.608 4.340 0.001 0.000 0.229 1802 Q C -1.654 174.269 176.000 -0.128 0.000 0.984 1802 Q CA -2.087 53.570 55.803 -0.243 0.000 0.911 1802 Q CB 0.025 28.606 28.738 -0.262 0.000 1.217 1802 Q HN 0.072 nan 8.270 nan 0.000 0.501 1803 P HA -0.100 nan 4.420 nan 0.000 0.215 1803 P C 0.143 177.425 177.300 -0.031 0.000 1.157 1803 P CA 1.241 64.318 63.100 -0.040 0.000 0.868 1803 P CB 0.312 32.006 31.700 -0.010 0.000 0.788 1804 S N -1.067 114.613 115.700 -0.033 0.000 2.532 1804 S HA 0.250 4.720 4.470 0.001 0.000 0.318 1804 S C 0.974 175.535 174.600 -0.064 0.000 1.083 1804 S CA -0.652 57.525 58.200 -0.040 0.000 1.131 1804 S CB 0.058 63.235 63.200 -0.039 0.000 0.973 1804 S HN -0.278 nan 8.310 nan 0.000 0.468 1805 V N 5.346 125.237 119.914 -0.038 0.000 2.307 1805 V HA -0.161 3.959 4.120 0.001 0.000 0.245 1805 V C 2.700 178.840 176.094 0.076 0.000 1.045 1805 V CA 2.133 64.420 62.300 -0.022 0.000 1.024 1805 V CB -0.735 31.112 31.823 0.040 0.000 0.651 1805 V HN 0.897 nan 8.190 nan 0.000 0.449 1806 Q N -0.328 119.521 119.800 0.082 0.000 2.084 1806 Q HA -0.231 4.110 4.340 0.001 0.000 0.202 1806 Q C 2.491 178.528 176.000 0.060 0.000 0.978 1806 Q CA 2.069 57.934 55.803 0.104 0.000 0.844 1806 Q CB -0.222 28.535 28.738 0.032 0.000 0.898 1806 Q HN 0.587 nan 8.270 nan 0.000 0.426 1807 S N -0.695 114.972 115.700 -0.055 0.000 2.382 1807 S HA -0.140 4.331 4.470 0.001 0.000 0.228 1807 S C 1.982 176.476 174.600 -0.176 0.000 1.027 1807 S CA 1.450 59.531 58.200 -0.198 0.000 0.991 1807 S CB -0.312 62.625 63.200 -0.438 0.000 0.823 1807 S HN 0.463 nan 8.310 nan 0.000 0.469 1808 S N -0.316 115.311 115.700 -0.121 0.000 2.368 1808 S HA -0.006 4.464 4.470 0.001 0.000 0.224 1808 S C 1.512 176.112 174.600 0.001 0.000 1.029 1808 S CA 1.126 59.288 58.200 -0.063 0.000 0.988 1808 S CB -0.561 62.557 63.200 -0.137 0.000 0.838 1808 S HN 0.583 nan 8.310 nan 0.000 0.462 1809 F N 2.018 121.972 119.950 0.007 0.000 2.134 1809 F HA 0.016 4.545 4.527 0.003 0.000 0.299 1809 F C 2.566 178.506 175.800 0.234 0.000 1.097 1809 F CA 0.906 58.908 58.000 0.004 0.000 1.264 1809 F CB -0.968 37.930 39.000 -0.170 0.000 1.001 1809 F HN 0.266 nan 8.300 nan 0.000 0.479 1810 A N 0.010 123.035 122.820 0.340 0.000 1.902 1810 A HA -0.060 4.261 4.320 0.001 0.000 0.217 1810 A C 2.581 180.373 177.584 0.346 0.000 1.181 1810 A CA 1.768 53.998 52.037 0.321 0.000 0.623 1810 A CB -1.586 17.515 19.000 0.168 0.000 0.818 1810 A HN 0.402 nan 8.150 nan 0.000 0.443 1811 G N -1.157 107.792 108.800 0.247 0.000 2.418 1811 G HA2 -0.136 3.824 3.960 0.001 0.000 0.217 1811 G HA3 -0.136 3.824 3.960 0.001 0.000 0.217 1811 G C 1.558 176.614 174.900 0.260 0.000 1.158 1811 G CA 1.627 46.869 45.100 0.236 0.000 0.771 1811 G HN 0.433 nan 8.290 nan 0.000 0.545 1812 T N -0.188 114.559 114.554 0.322 0.000 2.821 1812 T HA -0.135 4.216 4.350 0.001 0.000 0.267 1812 T C 1.796 176.733 174.700 0.395 0.000 1.046 1812 T CA 0.980 63.292 62.100 0.354 0.000 1.139 1812 T CB -0.241 68.916 68.868 0.482 0.000 0.871 1812 T HN 0.523 nan 8.240 nan 0.000 0.454 1813 W N 1.964 123.483 121.300 0.365 0.000 2.355 1813 W HA -0.169 4.490 4.660 -0.000 0.000 0.309 1813 W C 2.126 178.725 176.519 0.134 0.000 1.206 1813 W CA 1.276 58.760 57.345 0.231 0.000 1.284 1813 W CB -0.417 29.261 29.460 0.362 0.000 1.145 1813 W HN 0.233 nan 8.180 nan 0.000 0.502 1814 S N 1.042 116.891 115.700 0.248 0.000 2.383 1814 S HA -0.173 4.297 4.470 0.001 0.000 0.229 1814 S C 2.100 176.699 174.600 -0.001 0.000 1.030 1814 S CA 1.673 59.934 58.200 0.102 0.000 1.002 1814 S CB -0.810 62.493 63.200 0.171 0.000 0.829 1814 S HN 0.373 nan 8.310 nan 0.000 0.467 1815 A N 1.837 124.677 122.820 0.033 0.000 1.902 1815 A HA -0.133 4.188 4.320 0.001 0.000 0.217 1815 A C 2.061 179.603 177.584 -0.071 0.000 1.181 1815 A CA 1.517 53.553 52.037 -0.003 0.000 0.623 1815 A CB -0.447 18.569 19.000 0.026 0.000 0.818 1815 A HN 0.456 nan 8.150 nan 0.000 0.443 1816 K N -0.342 119.971 120.400 -0.145 0.000 2.032 1816 K HA -0.149 4.172 4.320 0.001 0.000 0.209 1816 K C 2.007 178.464 176.600 -0.238 0.000 1.048 1816 K CA 1.502 57.648 56.287 -0.235 0.000 0.927 1816 K CB -0.152 32.103 32.500 -0.408 0.000 0.712 1816 K HN 0.446 nan 8.250 nan 0.000 0.441 1817 E N 0.543 120.542 120.200 -0.335 0.000 2.072 1817 E HA -0.160 4.191 4.350 0.001 0.000 0.191 1817 E C 2.135 178.719 176.600 -0.026 0.000 0.985 1817 E CA 1.152 57.420 56.400 -0.220 0.000 0.801 1817 E CB -0.210 29.330 29.700 -0.267 0.000 0.750 1817 E HN 0.318 nan 8.360 nan 0.000 0.452 1818 A N 1.313 124.109 122.820 -0.040 0.000 1.883 1818 A HA -0.158 4.162 4.320 0.001 0.000 0.217 1818 A C 2.656 180.233 177.584 -0.012 0.000 1.186 1818 A CA 1.635 53.667 52.037 -0.008 0.000 0.624 1818 A CB -0.863 18.133 19.000 -0.007 0.000 0.822 1818 A HN 0.127 nan 8.150 nan 0.000 0.444 1819 V N -1.006 118.894 119.914 -0.023 0.000 2.287 1819 V HA -0.286 3.835 4.120 0.001 0.000 0.248 1819 V C 2.317 178.398 176.094 -0.021 0.000 1.053 1819 V CA 2.320 64.601 62.300 -0.031 0.000 1.027 1819 V CB -1.006 30.793 31.823 -0.040 0.000 0.646 1819 V HN 0.662 nan 8.190 nan 0.000 0.447 1820 F N 1.287 121.167 119.950 -0.116 0.000 2.126 1820 F HA -0.220 4.307 4.527 0.000 0.000 0.299 1820 F C 2.347 178.101 175.800 -0.077 0.000 1.096 1820 F CA 1.987 59.924 58.000 -0.105 0.000 1.255 1820 F CB -0.304 38.618 39.000 -0.130 0.000 0.997 1820 F HN 0.025 nan 8.300 nan 0.000 0.479 1821 K N 0.012 120.348 120.400 -0.107 0.000 2.211 1821 K HA -0.127 4.193 4.320 0.001 0.000 0.203 1821 K C 2.224 178.694 176.600 -0.216 0.000 1.050 1821 K CA 1.391 57.569 56.287 -0.181 0.000 0.945 1821 K CB -0.352 32.146 32.500 -0.004 0.000 0.732 1821 K HN 0.436 nan 8.250 nan 0.000 0.451 1822 S N 0.649 116.250 115.700 -0.165 0.000 2.489 1822 S HA 0.020 4.490 4.470 0.001 0.000 0.228 1822 S C 1.844 176.346 174.600 -0.163 0.000 0.995 1822 S CA 0.345 58.466 58.200 -0.131 0.000 0.934 1822 S CB -0.252 62.896 63.200 -0.086 0.000 0.771 1822 S HN 0.178 nan 8.310 nan 0.000 0.522 1823 L N 1.037 122.114 121.223 -0.242 0.000 2.217 1823 L HA 0.197 4.537 4.340 0.001 0.000 0.211 1823 L C 1.775 178.517 176.870 -0.215 0.000 1.107 1823 L CA 0.574 55.281 54.840 -0.222 0.000 0.783 1823 L CB -1.200 40.702 42.059 -0.263 0.000 0.919 1823 L HN 0.602 nan 8.230 nan 0.000 0.442 1824 G N 1.255 109.893 108.800 -0.269 0.000 2.289 1824 G HA2 -0.182 3.779 3.960 0.001 0.000 0.280 1824 G HA3 -0.182 3.779 3.960 0.001 0.000 0.280 1824 G C -0.087 174.701 174.900 -0.187 0.000 1.089 1824 G CA 0.289 45.271 45.100 -0.198 0.000 0.939 1824 G HN 0.306 nan 8.290 nan 0.000 0.499 1825 V N -3.895 115.853 119.914 -0.275 0.000 3.155 1825 V HA 0.862 4.983 4.120 0.001 0.000 0.313 1825 V C 0.467 176.495 176.094 -0.109 0.000 1.162 1825 V CA -1.592 60.608 62.300 -0.168 0.000 1.048 1825 V CB 1.873 33.613 31.823 -0.137 0.000 1.092 1825 V HN 0.398 nan 8.190 nan 0.000 0.447 1826 K N 1.143 121.547 120.400 0.008 0.000 2.270 1826 K HA 0.424 4.744 4.320 0.001 0.000 0.276 1826 K C 0.291 177.027 176.600 0.226 0.000 1.023 1826 K CA 0.023 56.360 56.287 0.085 0.000 0.955 1826 K CB 1.163 33.697 32.500 0.056 0.000 0.975 1826 K HN 1.006 nan 8.250 nan 0.000 0.471 1827 S N 3.524 119.396 115.700 0.286 0.000 2.549 1827 S HA 0.099 4.570 4.470 0.001 0.000 0.279 1827 S C 1.155 175.813 174.600 0.097 0.000 1.321 1827 S CA -0.506 57.858 58.200 0.273 0.000 1.054 1827 S CB 0.347 63.649 63.200 0.171 0.000 0.899 1827 S HN 0.620 nan 8.310 nan 0.000 0.497 1828 L N 4.164 125.401 121.223 0.024 0.000 2.599 1828 L HA 0.305 4.646 4.340 0.001 0.000 0.230 1828 L C 1.264 178.126 176.870 -0.012 0.000 1.141 1828 L CA 0.371 55.214 54.840 0.005 0.000 0.877 1828 L CB -1.049 41.004 42.059 -0.010 0.000 1.009 1828 L HN 0.969 nan 8.230 nan 0.000 0.447 1829 G N -1.743 107.041 108.800 -0.028 0.000 2.402 1829 G HA2 0.003 3.964 3.960 0.001 0.000 0.666 1829 G HA3 0.003 3.964 3.960 0.001 0.000 0.666 1829 G C 0.438 175.317 174.900 -0.035 0.000 1.402 1829 G CA -0.604 44.486 45.100 -0.018 0.000 0.920 1829 G HN 0.024 nan 8.290 nan 0.000 0.651 1830 G N -0.299 108.496 108.800 -0.009 0.000 2.485 1830 G HA2 0.211 4.172 3.960 0.001 0.000 0.221 1830 G HA3 0.211 4.172 3.960 0.001 0.000 0.221 1830 G C 1.578 176.493 174.900 0.027 0.000 1.115 1830 G CA 1.783 46.886 45.100 0.005 0.000 0.751 1830 G HN 1.845 nan 8.290 nan 0.000 0.567 1831 G N -0.379 108.434 108.800 0.023 0.000 3.126 1831 G HA2 0.467 4.428 3.960 0.001 0.000 0.224 1831 G HA3 0.467 4.428 3.960 0.001 0.000 0.224 1831 G C 0.659 175.580 174.900 0.036 0.000 1.142 1831 G CA 0.605 45.733 45.100 0.048 0.000 0.759 1831 G HN 0.633 nan 8.290 nan 0.000 0.550 1832 A N 0.658 123.473 122.820 -0.010 0.000 2.477 1832 A HA 0.679 5.000 4.320 0.001 0.000 0.246 1832 A C 0.931 178.494 177.584 -0.034 0.000 1.078 1832 A CA 0.292 52.309 52.037 -0.033 0.000 0.770 1832 A CB 0.267 19.223 19.000 -0.074 0.000 1.011 1832 A HN 0.888 nan 8.150 nan 0.000 0.494 1833 A N 1.593 124.398 122.820 -0.024 0.000 2.425 1833 A HA 0.474 4.795 4.320 0.001 0.000 0.242 1833 A C 0.389 177.914 177.584 -0.098 0.000 1.077 1833 A CA -0.158 51.860 52.037 -0.031 0.000 0.781 1833 A CB 0.048 19.029 19.000 -0.032 0.000 1.020 1833 A HN 0.844 nan 8.150 nan 0.000 0.494 1834 L N 1.196 122.333 121.223 -0.143 0.000 3.066 1834 L HA 0.238 4.578 4.340 0.001 0.000 0.265 1834 L C 1.802 178.560 176.870 -0.186 0.000 1.232 1834 L CA 0.636 55.340 54.840 -0.228 0.000 1.031 1834 L CB -0.767 41.033 42.059 -0.432 0.000 1.379 1834 L HN 0.961 nan 8.230 nan 0.000 0.563 1835 K N 0.047 120.374 120.400 -0.122 0.000 2.209 1835 K HA -0.161 4.159 4.320 0.001 0.000 0.204 1835 K C 0.950 177.547 176.600 -0.005 0.000 1.048 1835 K CA 1.131 57.375 56.287 -0.072 0.000 0.940 1835 K CB 0.405 32.886 32.500 -0.032 0.000 0.729 1835 K HN 0.207 nan 8.250 nan 0.000 0.451 1836 D N 0.504 120.903 120.400 -0.003 0.000 2.310 1836 D HA -0.051 4.589 4.640 0.001 0.000 0.212 1836 D C 0.279 176.591 176.300 0.021 0.000 0.965 1836 D CA 0.822 54.855 54.000 0.054 0.000 0.879 1836 D CB 0.133 40.951 40.800 0.030 0.000 0.921 1836 D HN 0.250 nan 8.370 nan 0.000 0.510 1837 I N 1.449 121.995 120.570 -0.039 0.000 2.307 1837 I HA 0.140 4.311 4.170 0.001 0.000 0.287 1837 I C 0.252 176.333 176.117 -0.060 0.000 1.054 1837 I CA -0.411 60.845 61.300 -0.074 0.000 1.218 1837 I CB 1.036 38.984 38.000 -0.088 0.000 1.398 1837 I HN -0.240 nan 8.210 nan 0.000 0.475 1838 E N 6.916 127.087 120.200 -0.047 0.000 2.175 1838 E HA 0.407 4.758 4.350 0.001 0.000 0.278 1838 E C -0.936 175.656 176.600 -0.014 0.000 0.969 1838 E CA -0.799 55.612 56.400 0.017 0.000 0.796 1838 E CB 1.326 31.110 29.700 0.140 0.000 1.104 1838 E HN 0.373 nan 8.360 nan 0.000 0.395 1839 I N 5.694 126.266 120.570 0.004 0.000 2.315 1839 I HA 0.161 4.332 4.170 0.001 0.000 0.291 1839 I C -0.089 175.998 176.117 -0.050 0.000 1.006 1839 I CA -0.760 60.523 61.300 -0.027 0.000 1.265 1839 I CB 0.745 38.735 38.000 -0.016 0.000 1.387 1839 I HN 0.302 nan 8.210 nan 0.000 0.475 1840 V N 5.919 125.793 119.914 -0.068 0.000 2.384 1840 V HA 0.620 4.741 4.120 0.001 0.000 0.287 1840 V C -0.017 175.996 176.094 -0.137 0.000 1.020 1840 V CA -0.916 61.336 62.300 -0.079 0.000 0.850 1840 V CB 1.570 33.377 31.823 -0.026 0.000 0.987 1840 V HN 0.604 nan 8.190 nan 0.000 0.436 1841 R N 3.757 124.121 120.500 -0.227 0.000 2.294 1841 R HA 0.700 5.040 4.340 0.001 0.000 0.319 1841 R C -0.166 176.086 176.300 -0.081 0.000 0.984 1841 R CA -0.625 55.341 56.100 -0.223 0.000 0.861 1841 R CB 1.598 31.614 30.300 -0.473 0.000 1.104 1841 R HN 0.603 nan 8.270 nan 0.000 0.451 1842 V N 1.115 121.005 119.914 -0.041 0.000 3.134 1842 V HA 0.067 4.187 4.120 0.001 0.000 0.222 1842 V C 0.354 176.454 176.094 0.010 0.000 1.247 1842 V CA 0.324 62.623 62.300 -0.002 0.000 1.281 1842 V CB -0.074 31.747 31.823 -0.003 0.000 1.169 1842 V HN 0.644 nan 8.190 nan 0.000 0.512 1843 N N 1.826 120.526 118.700 -0.000 0.000 2.437 1843 N HA 0.121 4.861 4.740 0.001 0.000 0.243 1843 N C 0.782 176.294 175.510 0.002 0.000 1.041 1843 N CA -0.095 52.959 53.050 0.007 0.000 0.940 1843 N CB 1.046 39.534 38.487 0.003 0.000 1.133 1843 N HN 0.451 nan 8.380 nan 0.000 0.506 1844 K N 2.000 122.415 120.400 0.026 0.000 2.504 1844 K HA 0.052 4.372 4.320 0.001 0.000 0.195 1844 K C 0.482 177.098 176.600 0.028 0.000 1.036 1844 K CA 0.406 56.712 56.287 0.031 0.000 0.984 1844 K CB 0.243 32.816 32.500 0.121 0.000 0.788 1844 K HN 0.332 nan 8.250 nan 0.000 0.488 1845 N N 1.308 120.020 118.700 0.019 0.000 2.376 1845 N HA -0.008 4.733 4.740 0.001 0.000 0.177 1845 N C 0.212 175.723 175.510 0.002 0.000 1.024 1845 N CA 0.775 53.833 53.050 0.012 0.000 0.893 1845 N CB 0.436 38.928 38.487 0.009 0.000 0.980 1845 N HN 0.264 nan 8.380 nan 0.000 0.439 1846 A N 1.792 124.609 122.820 -0.005 0.000 3.165 1846 A HA 0.448 4.769 4.320 0.001 0.000 0.331 1846 A C -2.428 175.141 177.584 -0.025 0.000 1.034 1846 A CA -1.291 50.739 52.037 -0.012 0.000 0.906 1846 A CB 0.288 19.282 19.000 -0.010 0.000 1.054 1846 A HN -0.068 nan 8.150 nan 0.000 0.484 1847 P HA 0.342 nan 4.420 nan 0.000 0.269 1847 P C 0.085 177.356 177.300 -0.049 0.000 1.217 1847 P CA 0.189 63.252 63.100 -0.062 0.000 0.783 1847 P CB 0.833 32.492 31.700 -0.068 0.000 0.898 1848 A N 1.127 123.913 122.820 -0.056 0.000 2.384 1848 A HA 0.652 4.973 4.320 0.001 0.000 0.312 1848 A C -1.002 176.551 177.584 -0.052 0.000 1.113 1848 A CA -0.643 51.366 52.037 -0.046 0.000 0.779 1848 A CB 1.143 20.120 19.000 -0.039 0.000 1.307 1848 A HN 0.303 nan 8.150 nan 0.000 0.436 1849 V N 1.111 120.992 119.914 -0.055 0.000 2.435 1849 V HA 0.465 4.586 4.120 0.001 0.000 0.290 1849 V C -0.204 175.834 176.094 -0.093 0.000 1.030 1849 V CA -0.343 61.915 62.300 -0.070 0.000 0.881 1849 V CB 1.336 33.118 31.823 -0.068 0.000 0.983 1849 V HN 0.925 nan 8.190 nan 0.000 0.445 1850 E N 4.232 124.351 120.200 -0.135 0.000 2.218 1850 E HA 0.530 4.880 4.350 0.001 0.000 0.263 1850 E C -1.394 174.951 176.600 -0.426 0.000 0.879 1850 E CA -0.563 55.693 56.400 -0.240 0.000 0.762 1850 E CB 2.191 31.770 29.700 -0.202 0.000 1.166 1850 E HN 0.537 nan 8.360 nan 0.000 0.415 1851 L N 3.454 124.444 121.223 -0.389 0.000 2.307 1851 L HA 0.498 4.838 4.340 0.001 0.000 0.282 1851 L C -0.158 176.433 176.870 -0.465 0.000 1.051 1851 L CA -0.433 54.200 54.840 -0.345 0.000 0.804 1851 L CB 0.701 42.666 42.059 -0.157 0.000 1.197 1851 L HN 0.559 nan 8.230 nan 0.000 0.431 1852 H N 0.146 119.209 119.070 -0.011 0.000 2.908 1852 H HA 0.604 5.160 4.556 0.000 0.000 0.350 1852 H C 0.628 175.953 175.328 -0.006 0.000 1.217 1852 H CA -0.006 56.037 56.048 -0.008 0.000 1.168 1852 H CB 1.597 31.355 29.762 -0.008 0.000 1.891 1852 H HN 0.739 nan 8.280 nan 0.000 0.566 1853 G N 0.761 109.646 108.800 0.142 0.000 2.672 1853 G HA2 -0.471 3.490 3.960 0.001 0.000 0.324 1853 G HA3 -0.471 3.490 3.960 0.001 0.000 0.324 1853 G C 1.025 175.953 174.900 0.045 0.000 1.286 1853 G CA 0.997 46.140 45.100 0.071 0.000 1.004 1853 G HN 0.668 nan 8.290 nan 0.000 0.548 1854 N N 1.145 119.867 118.700 0.035 0.000 2.166 1854 N HA 0.033 4.774 4.740 0.001 0.000 0.186 1854 N C 2.589 178.118 175.510 0.031 0.000 1.019 1854 N CA 2.175 55.242 53.050 0.029 0.000 0.856 1854 N CB -0.818 37.685 38.487 0.026 0.000 0.993 1854 N HN 0.861 nan 8.380 nan 0.000 0.426 1855 A N 1.250 124.089 122.820 0.032 0.000 1.908 1855 A HA -0.185 4.136 4.320 0.001 0.000 0.218 1855 A C 2.209 179.793 177.584 0.001 0.000 1.181 1855 A CA 1.585 53.638 52.037 0.027 0.000 0.627 1855 A CB -0.472 18.536 19.000 0.013 0.000 0.818 1855 A HN 0.290 nan 8.150 nan 0.000 0.445 1856 K N -0.164 120.234 120.400 -0.004 0.000 2.026 1856 K HA -0.165 4.155 4.320 0.001 0.000 0.208 1856 K C 2.082 178.678 176.600 -0.007 0.000 1.048 1856 K CA 1.696 57.973 56.287 -0.016 0.000 0.929 1856 K CB -0.191 32.308 32.500 -0.002 0.000 0.713 1856 K HN 0.447 nan 8.250 nan 0.000 0.439 1857 K N 0.086 120.489 120.400 0.005 0.000 2.009 1857 K HA -0.160 4.160 4.320 0.001 0.000 0.210 1857 K C 2.207 178.806 176.600 -0.001 0.000 1.049 1857 K CA 1.511 57.801 56.287 0.004 0.000 0.929 1857 K CB -0.262 32.244 32.500 0.011 0.000 0.714 1857 K HN 0.214 nan 8.250 nan 0.000 0.440 1858 A N 1.468 124.290 122.820 0.004 0.000 1.908 1858 A HA -0.170 4.151 4.320 0.001 0.000 0.218 1858 A C 2.369 179.939 177.584 -0.024 0.000 1.181 1858 A CA 2.022 54.057 52.037 -0.002 0.000 0.627 1858 A CB -0.758 18.252 19.000 0.018 0.000 0.818 1858 A HN 0.380 nan 8.150 nan 0.000 0.445 1859 A N -0.324 122.478 122.820 -0.029 0.000 1.877 1859 A HA -0.177 4.144 4.320 0.001 0.000 0.216 1859 A C 1.930 179.491 177.584 -0.038 0.000 1.186 1859 A CA 1.714 53.724 52.037 -0.046 0.000 0.620 1859 A CB -0.607 18.363 19.000 -0.050 0.000 0.822 1859 A HN 0.614 nan 8.150 nan 0.000 0.443 1860 E N -0.724 119.459 120.200 -0.028 0.000 2.085 1860 E HA -0.229 4.121 4.350 0.001 0.000 0.194 1860 E C 2.020 178.607 176.600 -0.021 0.000 0.994 1860 E CA 1.298 57.685 56.400 -0.023 0.000 0.801 1860 E CB -0.131 29.560 29.700 -0.016 0.000 0.743 1860 E HN 0.783 nan 8.360 nan 0.000 0.453 1861 E N -0.097 120.092 120.200 -0.019 0.000 2.265 1861 E HA -0.150 4.201 4.350 0.001 0.000 0.196 1861 E C 1.470 178.055 176.600 -0.024 0.000 0.996 1861 E CA 0.843 57.233 56.400 -0.017 0.000 0.832 1861 E CB 0.055 29.747 29.700 -0.013 0.000 0.756 1861 E HN 0.222 nan 8.360 nan 0.000 0.491 1862 A N -0.483 122.317 122.820 -0.033 0.000 2.308 1862 A HA 0.319 4.639 4.320 0.001 0.000 0.217 1862 A C 1.578 179.139 177.584 -0.039 0.000 1.216 1862 A CA 0.719 52.731 52.037 -0.041 0.000 0.864 1862 A CB 0.009 18.973 19.000 -0.060 0.000 0.902 1862 A HN 0.379 nan 8.150 nan 0.000 0.499 1863 G N -1.072 107.708 108.800 -0.033 0.000 2.143 1863 G HA2 -0.207 3.753 3.960 0.001 0.000 0.249 1863 G HA3 -0.207 3.753 3.960 0.001 0.000 0.249 1863 G C 0.213 175.092 174.900 -0.035 0.000 0.981 1863 G CA 0.152 45.233 45.100 -0.030 0.000 0.665 1863 G HN 0.755 nan 8.290 nan 0.000 0.528 1864 V N 1.642 121.531 119.914 -0.042 0.000 2.529 1864 V HA 0.387 4.508 4.120 0.001 0.000 0.292 1864 V C 1.769 177.840 176.094 -0.039 0.000 1.028 1864 V CA 1.359 63.631 62.300 -0.046 0.000 1.074 1864 V CB 1.108 32.896 31.823 -0.058 0.000 0.958 1864 V HN 0.733 nan 8.190 nan 0.000 0.481 1865 T N -0.294 114.238 114.554 -0.036 0.000 2.990 1865 T HA 0.232 4.582 4.350 0.001 0.000 0.250 1865 T C 0.161 174.841 174.700 -0.034 0.000 1.041 1865 T CA 0.099 62.180 62.100 -0.031 0.000 1.010 1865 T CB 0.349 69.201 68.868 -0.026 0.000 1.003 1865 T HN 0.596 nan 8.240 nan 0.000 0.499 1866 D N -0.336 120.041 120.400 -0.038 0.000 2.663 1866 D HA 0.514 5.155 4.640 0.001 0.000 0.233 1866 D C -1.903 174.371 176.300 -0.044 0.000 1.240 1866 D CA -0.441 53.535 54.000 -0.039 0.000 0.774 1866 D CB 2.286 43.067 40.800 -0.032 0.000 1.443 1866 D HN 0.033 nan 8.370 nan 0.000 0.441 1867 V N 2.833 122.719 119.914 -0.046 0.000 2.623 1867 V HA 0.550 4.671 4.120 0.001 0.000 0.304 1867 V C -0.487 175.582 176.094 -0.041 0.000 1.054 1867 V CA -0.905 61.367 62.300 -0.047 0.000 0.882 1867 V CB 1.935 33.724 31.823 -0.056 0.000 1.002 1867 V HN 0.374 nan 8.190 nan 0.000 0.424 1868 K N 2.595 122.973 120.400 -0.036 0.000 2.203 1868 K HA 0.848 5.169 4.320 0.001 0.000 0.251 1868 K C -1.011 175.573 176.600 -0.027 0.000 0.944 1868 K CA -0.719 55.550 56.287 -0.030 0.000 0.829 1868 K CB 2.937 35.423 32.500 -0.024 0.000 1.125 1868 K HN 0.453 nan 8.250 nan 0.000 0.430 1869 V N -0.044 119.856 119.914 -0.024 0.000 3.049 1869 V HA 0.583 4.704 4.120 0.001 0.000 0.309 1869 V C -1.280 174.809 176.094 -0.009 0.000 1.148 1869 V CA -0.441 61.849 62.300 -0.017 0.000 0.990 1869 V CB 2.401 34.211 31.823 -0.020 0.000 1.039 1869 V HN 0.852 nan 8.190 nan 0.000 0.430 1870 S N 4.650 120.350 115.700 0.001 0.000 2.549 1870 S HA 0.822 5.292 4.470 0.001 0.000 0.280 1870 S C -1.306 173.309 174.600 0.025 0.000 1.109 1870 S CA -0.553 57.653 58.200 0.009 0.000 0.905 1870 S CB 1.418 64.622 63.200 0.007 0.000 1.081 1870 S HN 0.603 nan 8.310 nan 0.000 0.477 1871 I N 2.258 122.850 120.570 0.037 0.000 2.689 1871 I HA 0.634 4.804 4.170 0.001 0.000 0.299 1871 I C -0.318 175.839 176.117 0.065 0.000 1.059 1871 I CA -0.517 60.824 61.300 0.068 0.000 1.055 1871 I CB 2.317 40.373 38.000 0.094 0.000 1.243 1871 I HN 0.564 nan 8.210 nan 0.000 0.425 1872 S N 2.832 118.582 115.700 0.084 0.000 2.550 1872 S HA 0.762 5.233 4.470 0.001 0.000 0.270 1872 S C -1.502 173.168 174.600 0.117 0.000 1.145 1872 S CA -0.496 57.729 58.200 0.040 0.000 0.852 1872 S CB 1.313 64.518 63.200 0.009 0.000 1.119 1872 S HN 0.845 nan 8.310 nan 0.000 0.465 1873 H N 0.086 119.188 119.070 0.053 0.000 2.990 1873 H HA 0.834 5.390 4.556 -0.000 0.000 0.336 1873 H C -0.948 174.406 175.328 0.044 0.000 1.306 1873 H CA -0.574 55.507 56.048 0.056 0.000 1.118 1873 H CB 0.822 30.625 29.762 0.068 0.000 1.856 1873 H HN 0.573 nan 8.280 nan 0.000 0.538 1874 D N -0.937 119.607 120.400 0.240 0.000 3.603 1874 D HA 0.162 4.802 4.640 0.001 0.000 0.280 1874 D C 0.291 176.708 176.300 0.195 0.000 1.435 1874 D CA -0.364 53.733 54.000 0.161 0.000 1.005 1874 D CB -0.092 40.752 40.800 0.073 0.000 1.321 1874 D HN 0.418 nan 8.370 nan 0.000 0.639 1875 D N -0.727 119.738 120.400 0.109 0.000 2.097 1875 D HA 0.002 4.642 4.640 0.001 0.000 0.195 1875 D C 1.862 178.203 176.300 0.069 0.000 0.989 1875 D CA 1.044 55.092 54.000 0.081 0.000 0.827 1875 D CB 0.077 40.909 40.800 0.052 0.000 0.966 1875 D HN 0.246 nan 8.370 nan 0.000 0.456 1876 L N -0.747 120.516 121.223 0.067 0.000 2.269 1876 L HA 0.110 4.451 4.340 0.001 0.000 0.200 1876 L C 0.539 177.447 176.870 0.063 0.000 1.069 1876 L CA 0.527 55.398 54.840 0.053 0.000 0.804 1876 L CB 0.324 42.409 42.059 0.045 0.000 0.987 1876 L HN -0.095 nan 8.230 nan 0.000 0.468 1877 Q N -1.103 118.748 119.800 0.085 0.000 2.423 1877 Q HA 0.669 5.010 4.340 0.001 0.000 0.278 1877 Q C -1.168 174.915 176.000 0.137 0.000 1.097 1877 Q CA -0.656 55.204 55.803 0.096 0.000 0.809 1877 Q CB 2.738 31.524 28.738 0.082 0.000 1.391 1877 Q HN 0.152 nan 8.270 nan 0.000 0.428 1878 A N 1.008 123.915 122.820 0.145 0.000 2.356 1878 A HA 0.861 5.181 4.320 0.001 0.000 0.323 1878 A C -1.314 176.360 177.584 0.150 0.000 1.119 1878 A CA -0.643 51.503 52.037 0.182 0.000 0.790 1878 A CB 1.842 20.957 19.000 0.192 0.000 1.273 1878 A HN 0.424 nan 8.150 nan 0.000 0.452 1879 V N 0.145 120.142 119.914 0.137 0.000 2.971 1879 V HA 0.865 4.985 4.120 0.001 0.000 0.309 1879 V C -0.646 175.503 176.094 0.092 0.000 1.130 1879 V CA 0.231 62.593 62.300 0.104 0.000 0.964 1879 V CB 1.931 33.801 31.823 0.078 0.000 1.029 1879 V HN 1.992 nan 8.190 nan 0.000 0.427 1880 A N 4.621 127.484 122.820 0.072 0.000 2.475 1880 A HA 0.929 5.250 4.320 0.001 0.000 0.301 1880 A C -1.640 175.964 177.584 0.032 0.000 1.059 1880 A CA -0.561 51.508 52.037 0.053 0.000 0.710 1880 A CB 2.263 21.294 19.000 0.052 0.000 1.288 1880 A HN 1.233 nan 8.150 nan 0.000 0.408 1881 V N 0.791 120.717 119.914 0.020 0.000 2.588 1881 V HA 0.771 4.891 4.120 0.001 0.000 0.304 1881 V C 0.208 176.301 176.094 -0.002 0.000 1.042 1881 V CA -0.175 62.130 62.300 0.009 0.000 0.877 1881 V CB 1.503 33.331 31.823 0.008 0.000 0.996 1881 V HN 1.465 nan 8.190 nan 0.000 0.425 1882 A N 4.078 126.891 122.820 -0.011 0.000 2.355 1882 A HA 0.980 5.300 4.320 0.001 0.000 0.324 1882 A C -0.685 176.883 177.584 -0.027 0.000 1.117 1882 A CA -0.648 51.376 52.037 -0.022 0.000 0.785 1882 A CB 2.021 21.003 19.000 -0.030 0.000 1.254 1882 A HN 1.581 nan 8.150 nan 0.000 0.453 1883 V N 0.228 120.124 119.914 -0.030 0.000 2.638 1883 V HA 0.875 4.996 4.120 0.001 0.000 0.306 1883 V C -0.195 175.875 176.094 -0.039 0.000 1.052 1883 V CA -0.136 62.145 62.300 -0.033 0.000 0.885 1883 V CB 1.042 32.850 31.823 -0.025 0.000 0.999 1883 V HN 1.326 nan 8.190 nan 0.000 0.424 1884 S N 2.829 118.502 115.700 -0.046 0.000 2.578 1884 S HA 0.856 5.327 4.470 0.001 0.000 0.301 1884 S C -0.191 174.384 174.600 -0.043 0.000 1.091 1884 S CA -0.629 57.541 58.200 -0.050 0.000 1.032 1884 S CB 1.915 65.077 63.200 -0.065 0.000 1.064 1884 S HN 0.963 nan 8.310 nan 0.000 0.508 1885 T N 2.113 116.643 114.554 -0.040 0.000 2.863 1885 T HA 0.557 4.908 4.350 0.001 0.000 0.285 1885 T C -0.518 174.161 174.700 -0.035 0.000 1.009 1885 T CA -0.844 61.236 62.100 -0.034 0.000 0.989 1885 T CB 1.391 70.241 68.868 -0.029 0.000 1.004 1885 T HN 0.627 nan 8.240 nan 0.000 0.455 1886 K N 0.000 120.381 120.400 -0.032 0.000 2.780 1886 K HA 0.000 4.321 4.320 0.001 0.000 0.191 1886 K CA 0.000 56.269 56.287 -0.031 0.000 0.838 1886 K CB 0.000 32.481 32.500 -0.032 0.000 1.064 1886 K HN 0.000 nan 8.250 nan 0.000 0.543