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_B 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 3.958 3.960 -0.003 0.000 0.244 1767 G C 0.000 174.873 174.900 -0.045 0.000 0.946 1767 G CA 0.000 45.078 45.100 -0.036 0.000 0.502 1768 G N -1.915 106.856 108.800 -0.047 0.000 2.667 1768 G HA2 0.699 4.657 3.960 -0.003 0.000 0.294 1768 G HA3 0.699 4.657 3.960 -0.003 0.000 0.294 1768 G C -1.950 172.919 174.900 -0.052 0.000 1.467 1768 G CA 0.161 45.227 45.100 -0.058 0.000 0.852 1768 G HN 1.700 nan 8.290 nan 0.000 0.521 1769 V N 0.029 119.912 119.914 -0.052 0.000 2.925 1769 V HA 0.989 5.107 4.120 -0.003 0.000 0.311 1769 V C 0.017 176.085 176.094 -0.044 0.000 1.104 1769 V CA 0.287 62.562 62.300 -0.042 0.000 0.954 1769 V CB 2.181 33.987 31.823 -0.029 0.000 1.022 1769 V HN 1.684 nan 8.190 nan 0.000 0.427 1770 G N 3.111 111.891 108.800 -0.034 0.000 2.638 1770 G HA2 0.670 4.628 3.960 -0.003 0.000 0.302 1770 G HA3 0.670 4.628 3.960 -0.003 0.000 0.302 1770 G C -1.937 172.959 174.900 -0.008 0.000 1.365 1770 G CA -0.434 44.651 45.100 -0.024 0.000 0.987 1770 G HN 1.126 nan 8.290 nan 0.000 0.495 1771 V N 0.818 120.735 119.914 0.006 0.000 2.925 1771 V HA 0.828 4.946 4.120 -0.003 0.000 0.311 1771 V C -1.832 174.280 176.094 0.029 0.000 1.104 1771 V CA -0.733 61.576 62.300 0.016 0.000 0.954 1771 V CB 2.517 34.350 31.823 0.017 0.000 1.022 1771 V HN 0.898 nan 8.190 nan 0.000 0.427 1772 D N 2.802 123.225 120.400 0.038 0.000 2.947 1772 D HA 0.589 5.227 4.640 -0.003 0.000 0.224 1772 D C -1.867 174.483 176.300 0.084 0.000 1.230 1772 D CA -0.164 53.870 54.000 0.057 0.000 0.871 1772 D CB 2.438 43.260 40.800 0.037 0.000 1.671 1772 D HN 0.518 nan 8.370 nan 0.000 0.507 1773 V N 2.931 122.906 119.914 0.101 0.000 2.604 1773 V HA 0.667 4.785 4.120 -0.003 0.000 0.305 1773 V C -1.355 174.830 176.094 0.151 0.000 1.043 1773 V CA -0.288 62.080 62.300 0.114 0.000 0.888 1773 V CB 1.756 33.630 31.823 0.085 0.000 0.995 1773 V HN 0.548 nan 8.190 nan 0.000 0.429 1774 E N 4.632 124.936 120.200 0.174 0.000 2.314 1774 E HA 0.404 4.752 4.350 -0.003 0.000 0.272 1774 E C -1.357 175.325 176.600 0.136 0.000 0.884 1774 E CA -0.838 55.678 56.400 0.193 0.000 0.753 1774 E CB 2.386 32.270 29.700 0.306 0.000 1.213 1774 E HN 0.474 nan 8.360 nan 0.000 0.432 1775 L N 3.109 124.388 121.223 0.094 0.000 2.453 1775 L HA 0.015 4.353 4.340 -0.003 0.000 0.272 1775 L C 1.722 178.626 176.870 0.057 0.000 1.182 1775 L CA 0.257 55.133 54.840 0.060 0.000 0.858 1775 L CB 0.126 42.202 42.059 0.028 0.000 1.120 1775 L HN 0.610 nan 8.230 nan 0.000 0.474 1776 I N 1.637 122.237 120.570 0.050 0.000 2.264 1776 I HA -0.231 3.937 4.170 -0.003 0.000 0.248 1776 I C 2.099 178.221 176.117 0.008 0.000 1.111 1776 I CA 1.695 63.018 61.300 0.038 0.000 1.382 1776 I CB -1.419 36.595 38.000 0.023 0.000 1.060 1776 I HN 0.834 nan 8.210 nan 0.000 0.418 1777 T N -1.688 112.860 114.554 -0.010 0.000 3.163 1777 T HA -0.038 4.310 4.350 -0.003 0.000 0.260 1777 T C 1.793 176.446 174.700 -0.078 0.000 1.156 1777 T CA 0.852 62.928 62.100 -0.040 0.000 1.072 1777 T CB -0.557 68.289 68.868 -0.036 0.000 0.937 1777 T HN 0.434 nan 8.240 nan 0.000 0.528 1778 S N 0.832 116.487 115.700 -0.075 0.000 2.453 1778 S HA 0.156 4.624 4.470 -0.003 0.000 0.231 1778 S C 0.815 175.266 174.600 -0.249 0.000 1.005 1778 S CA -0.219 57.891 58.200 -0.149 0.000 0.949 1778 S CB -0.471 62.665 63.200 -0.107 0.000 0.774 1778 S HN 0.468 nan 8.310 nan 0.000 0.510 1779 I N 3.478 123.957 120.570 -0.153 0.000 2.315 1779 I HA 0.343 4.511 4.170 -0.003 0.000 0.291 1779 I C -0.272 175.747 176.117 -0.165 0.000 1.006 1779 I CA -0.396 60.812 61.300 -0.153 0.000 1.265 1779 I CB 0.901 38.906 38.000 0.007 0.000 1.387 1779 I HN 0.209 nan 8.210 nan 0.000 0.475 1780 N N 6.628 125.187 118.700 -0.235 0.000 2.527 1780 N HA 0.151 4.889 4.740 -0.003 0.000 0.236 1780 N C 0.699 176.113 175.510 -0.160 0.000 0.999 1780 N CA -0.251 52.691 53.050 -0.180 0.000 0.935 1780 N CB 1.425 39.790 38.487 -0.204 0.000 1.132 1780 N HN 0.335 nan 8.380 nan 0.000 0.511 1781 V N 2.876 122.704 119.914 -0.144 0.000 2.594 1781 V HA -0.138 3.980 4.120 -0.003 0.000 0.253 1781 V C 1.573 177.589 176.094 -0.129 0.000 1.069 1781 V CA 1.394 63.588 62.300 -0.177 0.000 1.082 1781 V CB -0.400 31.384 31.823 -0.065 0.000 0.680 1781 V HN 0.560 nan 8.190 nan 0.000 0.469 1782 E N -0.054 120.093 120.200 -0.087 0.000 2.358 1782 E HA -0.040 4.308 4.350 -0.003 0.000 0.195 1782 E C 1.264 177.832 176.600 -0.053 0.000 1.010 1782 E CA 0.132 56.496 56.400 -0.060 0.000 0.856 1782 E CB -0.369 29.301 29.700 -0.050 0.000 0.795 1782 E HN 0.460 nan 8.360 nan 0.000 0.504 1783 N N 1.582 120.247 118.700 -0.059 0.000 2.895 1783 N HA -0.037 4.701 4.740 -0.003 0.000 0.277 1783 N C -0.211 175.309 175.510 0.016 0.000 1.185 1783 N CA 0.081 53.120 53.050 -0.018 0.000 1.106 1783 N CB 0.122 38.593 38.487 -0.027 0.000 1.422 1783 N HN -0.064 nan 8.380 nan 0.000 0.521 1784 D N 0.591 120.989 120.400 -0.004 0.000 2.182 1784 D HA -0.134 4.504 4.640 -0.003 0.000 0.201 1784 D C 1.157 177.469 176.300 0.021 0.000 0.986 1784 D CA 1.384 55.381 54.000 -0.005 0.000 0.847 1784 D CB 0.128 40.926 40.800 -0.003 0.000 0.942 1784 D HN 0.457 nan 8.370 nan 0.000 0.467 1785 T N 0.384 114.963 114.554 0.041 0.000 2.708 1785 T HA -0.153 4.195 4.350 -0.003 0.000 0.266 1785 T C 1.708 176.457 174.700 0.080 0.000 1.037 1785 T CA 0.771 62.903 62.100 0.053 0.000 1.146 1785 T CB -0.462 68.437 68.868 0.053 0.000 0.865 1785 T HN 0.154 nan 8.240 nan 0.000 0.435 1786 F N 2.007 121.937 119.950 -0.033 0.000 2.102 1786 F HA -0.084 4.442 4.527 -0.003 0.000 0.298 1786 F C 1.942 177.766 175.800 0.040 0.000 1.105 1786 F CA 0.978 58.961 58.000 -0.029 0.000 1.239 1786 F CB -0.399 38.546 39.000 -0.091 0.000 0.991 1786 F HN -0.008 nan 8.300 nan 0.000 0.474 1787 I N 0.654 121.197 120.570 -0.044 0.000 2.163 1787 I HA -0.273 3.895 4.170 -0.003 0.000 0.243 1787 I C 2.356 178.513 176.117 0.066 0.000 1.085 1787 I CA 1.632 62.887 61.300 -0.076 0.000 1.347 1787 I CB -1.544 36.315 38.000 -0.235 0.000 1.044 1787 I HN 0.233 nan 8.210 nan 0.000 0.408 1788 E N 0.355 120.568 120.200 0.022 0.000 2.150 1788 E HA -0.169 4.179 4.350 -0.003 0.000 0.193 1788 E C 2.365 178.981 176.600 0.027 0.000 0.985 1788 E CA 0.716 57.145 56.400 0.048 0.000 0.814 1788 E CB -0.076 29.642 29.700 0.030 0.000 0.752 1788 E HN 0.211 nan 8.360 nan 0.000 0.466 1789 R N -0.162 120.322 120.500 -0.027 0.000 2.148 1789 R HA 0.042 4.380 4.340 -0.003 0.000 0.223 1789 R C 1.073 177.320 176.300 -0.088 0.000 1.088 1789 R CA 1.117 57.187 56.100 -0.050 0.000 0.985 1789 R CB 0.210 30.478 30.300 -0.054 0.000 0.880 1789 R HN 0.144 nan 8.270 nan 0.000 0.451 1790 N N -1.360 117.248 118.700 -0.154 0.000 2.210 1790 N HA 0.060 4.798 4.740 -0.003 0.000 0.203 1790 N C -0.864 174.406 175.510 -0.401 0.000 1.175 1790 N CA 0.288 53.168 53.050 -0.284 0.000 0.894 1790 N CB 0.895 39.112 38.487 -0.450 0.000 1.041 1790 N HN -0.058 nan 8.380 nan 0.000 0.506 1791 F N 1.037 120.996 119.950 0.016 0.000 2.520 1791 F HA 0.259 4.783 4.527 -0.004 0.000 0.322 1791 F C 0.919 176.771 175.800 0.086 0.000 1.103 1791 F CA -1.098 56.966 58.000 0.107 0.000 0.926 1791 F CB 1.387 40.519 39.000 0.221 0.000 1.154 1791 F HN -0.239 nan 8.300 nan 0.000 0.453 1792 T N -0.267 114.436 114.554 0.249 0.000 2.813 1792 T HA 0.189 4.537 4.350 -0.003 0.000 0.297 1792 T C -2.050 172.757 174.700 0.179 0.000 1.036 1792 T CA -1.470 60.728 62.100 0.163 0.000 1.044 1792 T CB 1.185 70.129 68.868 0.126 0.000 0.993 1792 T HN 0.284 nan 8.240 nan 0.000 0.535 1793 P HA -0.123 nan 4.420 nan 0.000 0.216 1793 P C 1.580 178.948 177.300 0.113 0.000 1.153 1793 P CA 1.170 64.334 63.100 0.107 0.000 0.858 1793 P CB -0.006 31.734 31.700 0.067 0.000 0.789 1794 Q N -0.119 119.744 119.800 0.105 0.000 2.050 1794 Q HA -0.172 4.166 4.340 -0.003 0.000 0.202 1794 Q C 2.101 178.181 176.000 0.134 0.000 0.980 1794 Q CA 1.597 57.462 55.803 0.103 0.000 0.840 1794 Q CB -1.035 27.754 28.738 0.085 0.000 0.898 1794 Q HN 0.412 nan 8.270 nan 0.000 0.424 1795 E N 0.092 120.391 120.200 0.165 0.000 2.077 1795 E HA -0.149 4.199 4.350 -0.003 0.000 0.193 1795 E C 1.934 178.628 176.600 0.156 0.000 0.989 1795 E CA 0.961 57.481 56.400 0.199 0.000 0.800 1795 E CB -0.172 29.727 29.700 0.332 0.000 0.746 1795 E HN 0.348 nan 8.360 nan 0.000 0.452 1796 I N 1.055 121.746 120.570 0.201 0.000 2.226 1796 I HA -0.262 3.906 4.170 -0.003 0.000 0.245 1796 I C 2.633 178.792 176.117 0.070 0.000 1.100 1796 I CA 1.125 62.540 61.300 0.191 0.000 1.374 1796 I CB -0.185 37.959 38.000 0.241 0.000 1.057 1796 I HN 0.147 nan 8.210 nan 0.000 0.413 1797 E N 0.485 120.734 120.200 0.081 0.000 2.072 1797 E HA -0.285 4.063 4.350 -0.003 0.000 0.191 1797 E C 2.268 178.874 176.600 0.009 0.000 0.985 1797 E CA 1.319 57.747 56.400 0.047 0.000 0.801 1797 E CB -0.173 29.565 29.700 0.063 0.000 0.750 1797 E HN 0.494 nan 8.360 nan 0.000 0.452 1798 Y N 0.740 120.998 120.300 -0.070 0.000 2.114 1798 Y HA -0.294 4.254 4.550 -0.004 0.000 0.284 1798 Y C 2.412 178.201 175.900 -0.184 0.000 1.143 1798 Y CA 2.015 60.059 58.100 -0.093 0.000 1.135 1798 Y CB -0.588 37.835 38.460 -0.062 0.000 0.980 1798 Y HN 0.175 nan 8.280 nan 0.000 0.499 1799 C N -0.313 118.858 119.300 -0.215 0.000 2.425 1799 C HA -0.158 4.300 4.460 -0.003 0.000 0.277 1799 C C 2.850 177.539 174.990 -0.503 0.000 1.280 1799 C CA 1.586 60.262 59.018 -0.569 0.000 1.744 1799 C CB -1.375 25.497 27.740 -1.446 0.000 1.989 1799 C HN 0.622 nan 8.230 nan 0.000 0.491 1800 S N 0.590 116.091 115.700 -0.332 0.000 2.474 1800 S HA -0.016 4.452 4.470 -0.003 0.000 0.235 1800 S C 1.762 176.279 174.600 -0.138 0.000 0.997 1800 S CA 1.097 59.222 58.200 -0.124 0.000 0.949 1800 S CB -0.195 63.002 63.200 -0.006 0.000 0.766 1800 S HN 0.750 nan 8.310 nan 0.000 0.517 1801 A N 0.256 122.945 122.820 -0.219 0.000 2.348 1801 A HA 0.250 4.568 4.320 -0.003 0.000 0.224 1801 A C 0.770 178.206 177.584 -0.246 0.000 1.227 1801 A CA -0.162 51.752 52.037 -0.204 0.000 0.885 1801 A CB 0.197 19.077 19.000 -0.200 0.000 0.933 1801 A HN 0.237 nan 8.150 nan 0.000 0.506 1802 Q N -0.104 119.515 119.800 -0.301 0.000 2.317 1802 Q HA 0.264 4.602 4.340 -0.003 0.000 0.229 1802 Q C -1.637 174.277 176.000 -0.142 0.000 0.984 1802 Q CA -2.095 53.556 55.803 -0.253 0.000 0.911 1802 Q CB 0.005 28.578 28.738 -0.275 0.000 1.217 1802 Q HN 0.079 nan 8.270 nan 0.000 0.501 1803 P HA -0.094 nan 4.420 nan 0.000 0.215 1803 P C 0.127 177.394 177.300 -0.055 0.000 1.153 1803 P CA 1.212 64.275 63.100 -0.060 0.000 0.853 1803 P CB 0.325 32.004 31.700 -0.035 0.000 0.788 1804 S N -1.046 114.614 115.700 -0.066 0.000 2.601 1804 S HA 0.255 4.723 4.470 -0.003 0.000 0.312 1804 S C 0.953 175.502 174.600 -0.084 0.000 1.107 1804 S CA -0.654 57.505 58.200 -0.067 0.000 1.129 1804 S CB 0.122 63.278 63.200 -0.074 0.000 0.982 1804 S HN -0.278 nan 8.310 nan 0.000 0.469 1805 V N 5.352 125.236 119.914 -0.051 0.000 2.358 1805 V HA -0.152 3.966 4.120 -0.003 0.000 0.246 1805 V C 2.695 178.830 176.094 0.069 0.000 1.047 1805 V CA 2.106 64.388 62.300 -0.030 0.000 1.035 1805 V CB -0.709 31.135 31.823 0.034 0.000 0.658 1805 V HN 0.899 nan 8.190 nan 0.000 0.452 1806 Q N -0.339 119.505 119.800 0.073 0.000 2.084 1806 Q HA -0.222 4.116 4.340 -0.003 0.000 0.202 1806 Q C 2.492 178.528 176.000 0.059 0.000 0.978 1806 Q CA 2.021 57.884 55.803 0.100 0.000 0.844 1806 Q CB -0.207 28.549 28.738 0.031 0.000 0.898 1806 Q HN 0.587 nan 8.270 nan 0.000 0.426 1807 S N -0.672 114.994 115.700 -0.057 0.000 2.382 1807 S HA -0.142 4.326 4.470 -0.003 0.000 0.228 1807 S C 1.998 176.448 174.600 -0.249 0.000 1.027 1807 S CA 1.471 59.550 58.200 -0.200 0.000 0.991 1807 S CB -0.323 62.668 63.200 -0.348 0.000 0.823 1807 S HN 0.459 nan 8.310 nan 0.000 0.469 1808 S N -0.267 115.330 115.700 -0.172 0.000 2.355 1808 S HA -0.020 4.447 4.470 -0.003 0.000 0.222 1808 S C 1.516 176.134 174.600 0.031 0.000 1.031 1808 S CA 1.239 59.396 58.200 -0.071 0.000 0.993 1808 S CB -0.581 62.539 63.200 -0.134 0.000 0.859 1808 S HN 0.589 nan 8.310 nan 0.000 0.453 1809 F N 1.997 121.962 119.950 0.024 0.000 2.126 1809 F HA -0.013 4.513 4.527 -0.002 0.000 0.299 1809 F C 2.564 178.523 175.800 0.265 0.000 1.096 1809 F CA 0.927 58.945 58.000 0.030 0.000 1.255 1809 F CB -0.980 37.916 39.000 -0.174 0.000 0.997 1809 F HN 0.262 nan 8.300 nan 0.000 0.479 1810 A N 0.025 123.068 122.820 0.371 0.000 1.902 1810 A HA -0.075 4.243 4.320 -0.003 0.000 0.217 1810 A C 2.580 180.410 177.584 0.410 0.000 1.181 1810 A CA 1.805 54.059 52.037 0.361 0.000 0.623 1810 A CB -1.587 17.538 19.000 0.208 0.000 0.818 1810 A HN 0.407 nan 8.150 nan 0.000 0.443 1811 G N -1.278 107.737 108.800 0.359 0.000 2.402 1811 G HA2 -0.120 3.837 3.960 -0.003 0.000 0.216 1811 G HA3 -0.120 3.837 3.960 -0.003 0.000 0.216 1811 G C 1.559 176.656 174.900 0.328 0.000 1.162 1811 G CA 1.600 46.931 45.100 0.385 0.000 0.777 1811 G HN 0.430 nan 8.290 nan 0.000 0.539 1812 T N -0.185 114.593 114.554 0.373 0.000 2.777 1812 T HA -0.128 4.220 4.350 -0.003 0.000 0.266 1812 T C 1.791 176.734 174.700 0.405 0.000 1.040 1812 T CA 0.958 63.281 62.100 0.372 0.000 1.141 1812 T CB -0.240 68.909 68.868 0.467 0.000 0.868 1812 T HN 0.514 nan 8.240 nan 0.000 0.444 1813 W N 2.001 123.527 121.300 0.378 0.000 2.355 1813 W HA -0.180 4.479 4.660 -0.002 0.000 0.309 1813 W C 2.139 178.743 176.519 0.141 0.000 1.206 1813 W CA 1.338 58.822 57.345 0.232 0.000 1.284 1813 W CB -0.459 29.213 29.460 0.354 0.000 1.145 1813 W HN 0.235 nan 8.180 nan 0.000 0.502 1814 S N 1.067 116.927 115.700 0.267 0.000 2.370 1814 S HA -0.188 4.280 4.470 -0.003 0.000 0.226 1814 S C 2.102 176.706 174.600 0.006 0.000 1.033 1814 S CA 1.761 60.031 58.200 0.117 0.000 1.011 1814 S CB -0.848 62.465 63.200 0.189 0.000 0.852 1814 S HN 0.379 nan 8.310 nan 0.000 0.457 1815 A N 1.784 124.628 122.820 0.040 0.000 1.902 1815 A HA -0.126 4.192 4.320 -0.003 0.000 0.217 1815 A C 2.066 179.609 177.584 -0.068 0.000 1.181 1815 A CA 1.510 53.547 52.037 0.000 0.000 0.623 1815 A CB -0.448 18.569 19.000 0.029 0.000 0.818 1815 A HN 0.454 nan 8.150 nan 0.000 0.443 1816 K N -0.323 119.994 120.400 -0.138 0.000 2.032 1816 K HA -0.150 4.168 4.320 -0.003 0.000 0.209 1816 K C 1.993 178.452 176.600 -0.234 0.000 1.048 1816 K CA 1.506 57.656 56.287 -0.227 0.000 0.927 1816 K CB -0.144 32.118 32.500 -0.395 0.000 0.712 1816 K HN 0.459 nan 8.250 nan 0.000 0.441 1817 E N 0.488 120.491 120.200 -0.329 0.000 2.072 1817 E HA -0.156 4.192 4.350 -0.003 0.000 0.191 1817 E C 2.120 178.706 176.600 -0.024 0.000 0.985 1817 E CA 1.137 57.408 56.400 -0.213 0.000 0.801 1817 E CB -0.177 29.367 29.700 -0.260 0.000 0.750 1817 E HN 0.318 nan 8.360 nan 0.000 0.452 1818 A N 1.292 124.090 122.820 -0.037 0.000 1.877 1818 A HA -0.138 4.180 4.320 -0.003 0.000 0.216 1818 A C 2.644 180.221 177.584 -0.012 0.000 1.186 1818 A CA 1.450 53.482 52.037 -0.008 0.000 0.620 1818 A CB -0.794 18.201 19.000 -0.009 0.000 0.822 1818 A HN 0.121 nan 8.150 nan 0.000 0.443 1819 V N -0.999 118.901 119.914 -0.022 0.000 2.332 1819 V HA -0.277 3.841 4.120 -0.003 0.000 0.248 1819 V C 2.307 178.390 176.094 -0.020 0.000 1.055 1819 V CA 2.274 64.556 62.300 -0.030 0.000 1.038 1819 V CB -0.983 30.816 31.823 -0.040 0.000 0.651 1819 V HN 0.663 nan 8.190 nan 0.000 0.450 1820 F N 1.272 121.153 119.950 -0.114 0.000 2.126 1820 F HA -0.211 4.315 4.527 -0.002 0.000 0.299 1820 F C 2.349 178.103 175.800 -0.076 0.000 1.096 1820 F CA 1.954 59.892 58.000 -0.103 0.000 1.255 1820 F CB -0.295 38.628 39.000 -0.128 0.000 0.997 1820 F HN 0.019 nan 8.300 nan 0.000 0.479 1821 K N -0.011 120.332 120.400 -0.095 0.000 2.209 1821 K HA -0.131 4.187 4.320 -0.003 0.000 0.204 1821 K C 2.227 178.700 176.600 -0.211 0.000 1.048 1821 K CA 1.410 57.596 56.287 -0.168 0.000 0.940 1821 K CB -0.353 32.149 32.500 0.004 0.000 0.729 1821 K HN 0.434 nan 8.250 nan 0.000 0.451 1822 S N 0.638 116.240 115.700 -0.164 0.000 2.489 1822 S HA 0.024 4.492 4.470 -0.003 0.000 0.228 1822 S C 1.849 176.351 174.600 -0.163 0.000 0.995 1822 S CA 0.309 58.431 58.200 -0.131 0.000 0.934 1822 S CB -0.253 62.895 63.200 -0.087 0.000 0.771 1822 S HN 0.176 nan 8.310 nan 0.000 0.522 1823 L N 1.062 122.139 121.223 -0.242 0.000 2.217 1823 L HA 0.187 4.525 4.340 -0.003 0.000 0.211 1823 L C 1.790 178.530 176.870 -0.216 0.000 1.107 1823 L CA 0.594 55.299 54.840 -0.226 0.000 0.783 1823 L CB -1.240 40.658 42.059 -0.268 0.000 0.919 1823 L HN 0.603 nan 8.230 nan 0.000 0.442 1824 G N 1.168 109.808 108.800 -0.268 0.000 2.289 1824 G HA2 -0.178 3.780 3.960 -0.003 0.000 0.280 1824 G HA3 -0.178 3.780 3.960 -0.003 0.000 0.280 1824 G C -0.078 174.710 174.900 -0.187 0.000 1.089 1824 G CA 0.305 45.287 45.100 -0.197 0.000 0.939 1824 G HN 0.318 nan 8.290 nan 0.000 0.499 1825 V N -4.021 115.728 119.914 -0.275 0.000 3.119 1825 V HA 0.881 4.999 4.120 -0.003 0.000 0.311 1825 V C 0.373 176.403 176.094 -0.105 0.000 1.259 1825 V CA -1.445 60.754 62.300 -0.169 0.000 1.067 1825 V CB 1.810 33.548 31.823 -0.142 0.000 1.123 1825 V HN 0.381 nan 8.190 nan 0.000 0.463 1826 K N 0.901 121.310 120.400 0.016 0.000 2.174 1826 K HA 0.508 4.826 4.320 -0.003 0.000 0.275 1826 K C 0.138 176.891 176.600 0.256 0.000 1.015 1826 K CA -0.089 56.260 56.287 0.102 0.000 0.933 1826 K CB 1.391 33.929 32.500 0.063 0.000 1.025 1826 K HN 0.991 nan 8.250 nan 0.000 0.463 1827 S N 3.443 119.326 115.700 0.306 0.000 2.564 1827 S HA 0.115 4.583 4.470 -0.003 0.000 0.278 1827 S C 1.127 175.775 174.600 0.080 0.000 1.333 1827 S CA -0.506 57.835 58.200 0.235 0.000 1.048 1827 S CB 0.350 63.625 63.200 0.125 0.000 0.900 1827 S HN 0.622 nan 8.310 nan 0.000 0.505 1828 L N 4.131 125.360 121.223 0.009 0.000 2.599 1828 L HA 0.313 4.651 4.340 -0.003 0.000 0.230 1828 L C 1.259 178.120 176.870 -0.015 0.000 1.141 1828 L CA 0.363 55.203 54.840 -0.000 0.000 0.877 1828 L CB -1.022 41.030 42.059 -0.012 0.000 1.009 1828 L HN 0.967 nan 8.230 nan 0.000 0.447 1829 G N -1.733 107.047 108.800 -0.032 0.000 2.402 1829 G HA2 0.007 3.965 3.960 -0.003 0.000 0.666 1829 G HA3 0.007 3.965 3.960 -0.003 0.000 0.666 1829 G C 0.426 175.304 174.900 -0.035 0.000 1.402 1829 G CA -0.596 44.492 45.100 -0.020 0.000 0.920 1829 G HN 0.015 nan 8.290 nan 0.000 0.651 1830 G N -0.353 108.441 108.800 -0.010 0.000 2.485 1830 G HA2 0.229 4.187 3.960 -0.003 0.000 0.221 1830 G HA3 0.229 4.187 3.960 -0.003 0.000 0.221 1830 G C 1.557 176.475 174.900 0.028 0.000 1.115 1830 G CA 1.735 46.838 45.100 0.005 0.000 0.751 1830 G HN 1.836 nan 8.290 nan 0.000 0.567 1831 G N -0.382 108.433 108.800 0.024 0.000 3.126 1831 G HA2 0.473 4.431 3.960 -0.003 0.000 0.224 1831 G HA3 0.473 4.431 3.960 -0.003 0.000 0.224 1831 G C 0.630 175.551 174.900 0.035 0.000 1.142 1831 G CA 0.590 45.717 45.100 0.047 0.000 0.759 1831 G HN 0.625 nan 8.290 nan 0.000 0.550 1832 A N 0.647 123.464 122.820 -0.005 0.000 2.440 1832 A HA 0.687 5.005 4.320 -0.003 0.000 0.251 1832 A C 0.906 178.474 177.584 -0.026 0.000 1.089 1832 A CA 0.269 52.290 52.037 -0.026 0.000 0.779 1832 A CB 0.301 19.263 19.000 -0.063 0.000 1.022 1832 A HN 0.893 nan 8.150 nan 0.000 0.492 1833 A N 1.778 124.586 122.820 -0.020 0.000 2.445 1833 A HA 0.473 4.791 4.320 -0.003 0.000 0.242 1833 A C 0.513 178.046 177.584 -0.086 0.000 1.075 1833 A CA -0.171 51.850 52.037 -0.027 0.000 0.777 1833 A CB -0.064 18.918 19.000 -0.031 0.000 1.013 1833 A HN 0.944 nan 8.150 nan 0.000 0.493 1834 L N 1.680 122.825 121.223 -0.130 0.000 2.872 1834 L HA 0.174 4.512 4.340 -0.003 0.000 0.245 1834 L C 1.957 178.720 176.870 -0.178 0.000 1.211 1834 L CA 0.046 54.753 54.840 -0.222 0.000 1.013 1834 L CB -0.170 41.625 42.059 -0.440 0.000 1.326 1834 L HN 0.957 nan 8.230 nan 0.000 0.525 1835 K N 0.526 120.858 120.400 -0.113 0.000 2.209 1835 K HA -0.178 4.140 4.320 -0.003 0.000 0.204 1835 K C 1.056 177.659 176.600 0.005 0.000 1.048 1835 K CA 1.242 57.493 56.287 -0.061 0.000 0.940 1835 K CB 0.249 32.733 32.500 -0.026 0.000 0.729 1835 K HN 0.281 nan 8.250 nan 0.000 0.451 1836 D N 0.510 120.912 120.400 0.004 0.000 2.264 1836 D HA -0.053 4.585 4.640 -0.003 0.000 0.208 1836 D C 0.310 176.628 176.300 0.030 0.000 0.966 1836 D CA 0.826 54.863 54.000 0.061 0.000 0.864 1836 D CB 0.129 40.950 40.800 0.035 0.000 0.933 1836 D HN 0.247 nan 8.370 nan 0.000 0.499 1837 I N 1.478 122.029 120.570 -0.032 0.000 2.307 1837 I HA 0.131 4.299 4.170 -0.003 0.000 0.287 1837 I C 0.287 176.372 176.117 -0.055 0.000 1.054 1837 I CA -0.383 60.877 61.300 -0.066 0.000 1.218 1837 I CB 0.975 38.925 38.000 -0.082 0.000 1.398 1837 I HN -0.233 nan 8.210 nan 0.000 0.475 1838 E N 7.039 127.209 120.200 -0.049 0.000 2.175 1838 E HA 0.383 4.731 4.350 -0.003 0.000 0.278 1838 E C -0.890 175.700 176.600 -0.017 0.000 0.969 1838 E CA -0.819 55.589 56.400 0.013 0.000 0.796 1838 E CB 1.298 31.073 29.700 0.126 0.000 1.104 1838 E HN 0.382 nan 8.360 nan 0.000 0.395 1839 I N 6.062 126.636 120.570 0.006 0.000 2.312 1839 I HA 0.160 4.328 4.170 -0.003 0.000 0.291 1839 I C 0.305 176.396 176.117 -0.042 0.000 1.031 1839 I CA -0.511 60.776 61.300 -0.022 0.000 1.293 1839 I CB 0.359 38.355 38.000 -0.006 0.000 1.403 1839 I HN 0.322 nan 8.210 nan 0.000 0.484 1840 V N 5.797 125.674 119.914 -0.061 0.000 2.994 1840 V HA 0.716 4.834 4.120 -0.003 0.000 0.318 1840 V C -0.022 176.001 176.094 -0.119 0.000 1.085 1840 V CA -1.104 61.153 62.300 -0.071 0.000 0.998 1840 V CB 2.163 33.969 31.823 -0.028 0.000 1.063 1840 V HN 0.588 nan 8.190 nan 0.000 0.447 1841 R N 1.167 121.593 120.500 -0.125 0.000 2.604 1841 R HA 0.703 5.041 4.340 -0.003 0.000 0.287 1841 R C 0.256 176.521 176.300 -0.058 0.000 0.970 1841 R CA -0.567 55.454 56.100 -0.133 0.000 0.946 1841 R CB 1.413 31.599 30.300 -0.191 0.000 1.127 1841 R HN 0.673 nan 8.270 nan 0.000 0.473 1842 V N 0.294 120.181 119.914 -0.045 0.000 2.790 1842 V HA 0.073 4.191 4.120 -0.003 0.000 0.204 1842 V C 0.853 176.944 176.094 -0.005 0.000 1.189 1842 V CA 0.053 62.340 62.300 -0.021 0.000 1.268 1842 V CB -0.432 31.379 31.823 -0.020 0.000 0.913 1842 V HN 0.569 nan 8.190 nan 0.000 0.502 1843 N N 1.770 120.469 118.700 -0.001 0.000 3.059 1843 N HA 0.002 4.740 4.740 -0.003 0.000 0.321 1843 N C 0.914 176.440 175.510 0.026 0.000 1.224 1843 N CA 0.851 53.908 53.050 0.011 0.000 1.197 1843 N CB -0.122 38.370 38.487 0.009 0.000 1.453 1843 N HN 0.657 nan 8.380 nan 0.000 0.544 1844 K N 0.398 120.818 120.400 0.034 0.000 8.623 1844 K HA -0.291 4.027 4.320 -0.003 0.000 0.494 1844 K C 0.238 176.903 176.600 0.108 0.000 0.366 1844 K CA 2.156 58.485 56.287 0.070 0.000 1.954 1844 K CB -1.131 31.412 32.500 0.071 0.000 0.699 1844 K HN 0.407 nan 8.250 nan 0.000 0.968 1845 N N 0.002 118.758 118.700 0.092 0.000 2.210 1845 N HA 0.253 4.991 4.740 -0.003 0.000 0.203 1845 N C -0.377 175.142 175.510 0.016 0.000 1.175 1845 N CA 0.491 53.620 53.050 0.132 0.000 0.894 1845 N CB 1.006 39.602 38.487 0.182 0.000 1.041 1845 N HN 0.445 nan 8.380 nan 0.000 0.506 1846 A N 3.179 125.993 122.820 -0.011 0.000 2.409 1846 A HA 0.345 4.663 4.320 -0.003 0.000 0.262 1846 A C -2.288 175.251 177.584 -0.075 0.000 1.113 1846 A CA -0.977 51.042 52.037 -0.031 0.000 0.790 1846 A CB 0.079 19.068 19.000 -0.018 0.000 1.046 1846 A HN -0.053 nan 8.150 nan 0.000 0.496 1847 P HA 0.448 nan 4.420 nan 0.000 0.286 1847 P C -0.552 176.708 177.300 -0.066 0.000 1.269 1847 P CA 0.099 63.143 63.100 -0.093 0.000 0.787 1847 P CB 1.493 33.151 31.700 -0.070 0.000 0.920 1848 A N 3.442 126.220 122.820 -0.070 0.000 2.386 1848 A HA 0.711 5.029 4.320 -0.003 0.000 0.308 1848 A C -0.809 176.740 177.584 -0.058 0.000 1.128 1848 A CA -0.734 51.270 52.037 -0.055 0.000 0.789 1848 A CB 1.356 20.328 19.000 -0.047 0.000 1.325 1848 A HN 0.317 nan 8.150 nan 0.000 0.437 1849 V N 0.867 120.745 119.914 -0.059 0.000 2.513 1849 V HA 0.490 4.608 4.120 -0.003 0.000 0.299 1849 V C -0.283 175.755 176.094 -0.094 0.000 1.035 1849 V CA -0.376 61.880 62.300 -0.072 0.000 0.889 1849 V CB 1.411 33.192 31.823 -0.069 0.000 0.988 1849 V HN 0.922 nan 8.190 nan 0.000 0.440 1850 E N 4.091 124.210 120.200 -0.136 0.000 2.241 1850 E HA 0.522 4.870 4.350 -0.003 0.000 0.263 1850 E C -1.419 174.928 176.600 -0.422 0.000 0.882 1850 E CA -0.553 55.703 56.400 -0.240 0.000 0.769 1850 E CB 2.174 31.749 29.700 -0.208 0.000 1.185 1850 E HN 0.537 nan 8.360 nan 0.000 0.415 1851 L N 3.490 124.485 121.223 -0.380 0.000 2.312 1851 L HA 0.487 4.825 4.340 -0.003 0.000 0.281 1851 L C -0.135 176.467 176.870 -0.448 0.000 1.070 1851 L CA -0.392 54.249 54.840 -0.332 0.000 0.805 1851 L CB 0.657 42.625 42.059 -0.152 0.000 1.174 1851 L HN 0.555 nan 8.230 nan 0.000 0.434 1852 H N 0.189 119.254 119.070 -0.009 0.000 2.908 1852 H HA 0.603 5.157 4.556 -0.004 0.000 0.350 1852 H C 0.640 175.965 175.328 -0.005 0.000 1.217 1852 H CA -0.008 56.036 56.048 -0.006 0.000 1.168 1852 H CB 1.598 31.357 29.762 -0.006 0.000 1.891 1852 H HN 0.737 nan 8.280 nan 0.000 0.566 1853 G N 0.758 109.644 108.800 0.145 0.000 2.672 1853 G HA2 -0.469 3.489 3.960 -0.003 0.000 0.324 1853 G HA3 -0.469 3.489 3.960 -0.003 0.000 0.324 1853 G C 1.018 175.947 174.900 0.048 0.000 1.286 1853 G CA 0.990 46.134 45.100 0.073 0.000 1.004 1853 G HN 0.665 nan 8.290 nan 0.000 0.548 1854 N N 1.163 119.886 118.700 0.038 0.000 2.244 1854 N HA 0.056 4.794 4.740 -0.003 0.000 0.183 1854 N C 2.567 178.097 175.510 0.034 0.000 1.016 1854 N CA 2.082 55.152 53.050 0.032 0.000 0.866 1854 N CB -0.765 37.740 38.487 0.030 0.000 0.980 1854 N HN 0.841 nan 8.380 nan 0.000 0.430 1855 A N 1.234 124.075 122.820 0.036 0.000 1.902 1855 A HA -0.168 4.150 4.320 -0.003 0.000 0.217 1855 A C 2.206 179.791 177.584 0.002 0.000 1.181 1855 A CA 1.496 53.551 52.037 0.031 0.000 0.623 1855 A CB -0.442 18.569 19.000 0.019 0.000 0.818 1855 A HN 0.273 nan 8.150 nan 0.000 0.443 1856 K N -0.110 120.289 120.400 -0.002 0.000 2.026 1856 K HA -0.169 4.149 4.320 -0.003 0.000 0.208 1856 K C 2.071 178.667 176.600 -0.006 0.000 1.048 1856 K CA 1.712 57.991 56.287 -0.014 0.000 0.929 1856 K CB -0.190 32.310 32.500 0.000 0.000 0.713 1856 K HN 0.444 nan 8.250 nan 0.000 0.439 1857 K N 0.080 120.484 120.400 0.006 0.000 2.009 1857 K HA -0.159 4.158 4.320 -0.003 0.000 0.210 1857 K C 2.208 178.807 176.600 -0.002 0.000 1.049 1857 K CA 1.502 57.791 56.287 0.004 0.000 0.929 1857 K CB -0.264 32.243 32.500 0.011 0.000 0.714 1857 K HN 0.214 nan 8.250 nan 0.000 0.440 1858 A N 1.474 124.296 122.820 0.002 0.000 1.908 1858 A HA -0.173 4.144 4.320 -0.003 0.000 0.218 1858 A C 2.368 179.936 177.584 -0.027 0.000 1.181 1858 A CA 2.034 54.068 52.037 -0.006 0.000 0.627 1858 A CB -0.754 18.253 19.000 0.011 0.000 0.818 1858 A HN 0.381 nan 8.150 nan 0.000 0.445 1859 A N -0.356 122.445 122.820 -0.032 0.000 1.877 1859 A HA -0.167 4.151 4.320 -0.003 0.000 0.216 1859 A C 1.932 179.493 177.584 -0.039 0.000 1.186 1859 A CA 1.689 53.697 52.037 -0.047 0.000 0.620 1859 A CB -0.589 18.381 19.000 -0.050 0.000 0.822 1859 A HN 0.612 nan 8.150 nan 0.000 0.443 1860 E N -0.703 119.480 120.200 -0.028 0.000 2.085 1860 E HA -0.227 4.121 4.350 -0.003 0.000 0.194 1860 E C 2.019 178.606 176.600 -0.022 0.000 0.994 1860 E CA 1.282 57.669 56.400 -0.023 0.000 0.801 1860 E CB -0.130 29.560 29.700 -0.016 0.000 0.743 1860 E HN 0.780 nan 8.360 nan 0.000 0.453 1861 E N -0.060 120.128 120.200 -0.020 0.000 2.204 1861 E HA -0.159 4.188 4.350 -0.003 0.000 0.195 1861 E C 1.515 178.100 176.600 -0.025 0.000 0.990 1861 E CA 0.868 57.257 56.400 -0.018 0.000 0.821 1861 E CB 0.043 29.735 29.700 -0.014 0.000 0.750 1861 E HN 0.225 nan 8.360 nan 0.000 0.477 1862 A N -0.482 122.317 122.820 -0.034 0.000 2.275 1862 A HA 0.303 4.621 4.320 -0.003 0.000 0.212 1862 A C 1.611 179.172 177.584 -0.039 0.000 1.201 1862 A CA 0.757 52.769 52.037 -0.042 0.000 0.843 1862 A CB -0.026 18.939 19.000 -0.060 0.000 0.873 1862 A HN 0.389 nan 8.150 nan 0.000 0.492 1863 G N -1.120 107.659 108.800 -0.033 0.000 2.143 1863 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.249 1863 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.249 1863 G C 0.215 175.095 174.900 -0.035 0.000 0.981 1863 G CA 0.140 45.221 45.100 -0.030 0.000 0.665 1863 G HN 0.757 nan 8.290 nan 0.000 0.528 1864 V N 1.700 121.589 119.914 -0.042 0.000 2.529 1864 V HA 0.371 4.489 4.120 -0.003 0.000 0.292 1864 V C 1.795 177.865 176.094 -0.039 0.000 1.028 1864 V CA 1.409 63.681 62.300 -0.046 0.000 1.074 1864 V CB 1.065 32.853 31.823 -0.057 0.000 0.958 1864 V HN 0.741 nan 8.190 nan 0.000 0.481 1865 T N -0.250 114.282 114.554 -0.036 0.000 2.990 1865 T HA 0.225 4.573 4.350 -0.003 0.000 0.250 1865 T C 0.175 174.854 174.700 -0.034 0.000 1.041 1865 T CA 0.111 62.192 62.100 -0.032 0.000 1.010 1865 T CB 0.344 69.196 68.868 -0.026 0.000 1.003 1865 T HN 0.595 nan 8.240 nan 0.000 0.499 1866 D N -0.344 120.033 120.400 -0.039 0.000 2.663 1866 D HA 0.515 5.153 4.640 -0.003 0.000 0.233 1866 D C -1.891 174.383 176.300 -0.045 0.000 1.240 1866 D CA -0.445 53.531 54.000 -0.040 0.000 0.774 1866 D CB 2.306 43.087 40.800 -0.033 0.000 1.443 1866 D HN 0.032 nan 8.370 nan 0.000 0.441 1867 V N 2.855 122.740 119.914 -0.048 0.000 2.686 1867 V HA 0.553 4.670 4.120 -0.003 0.000 0.306 1867 V C -0.477 175.590 176.094 -0.044 0.000 1.065 1867 V CA -0.899 61.372 62.300 -0.049 0.000 0.894 1867 V CB 1.930 33.719 31.823 -0.057 0.000 1.004 1867 V HN 0.370 nan 8.190 nan 0.000 0.424 1868 K N 2.600 122.977 120.400 -0.039 0.000 2.203 1868 K HA 0.844 5.162 4.320 -0.003 0.000 0.251 1868 K C -0.969 175.611 176.600 -0.034 0.000 0.944 1868 K CA -0.687 55.579 56.287 -0.035 0.000 0.829 1868 K CB 2.875 35.357 32.500 -0.030 0.000 1.125 1868 K HN 0.461 nan 8.250 nan 0.000 0.430 1869 V N -0.087 119.808 119.914 -0.032 0.000 3.049 1869 V HA 0.617 4.734 4.120 -0.003 0.000 0.309 1869 V C -1.278 174.801 176.094 -0.024 0.000 1.148 1869 V CA -0.439 61.845 62.300 -0.028 0.000 0.990 1869 V CB 2.413 34.218 31.823 -0.029 0.000 1.039 1869 V HN 0.850 nan 8.190 nan 0.000 0.430 1870 S N 4.412 120.100 115.700 -0.019 0.000 2.549 1870 S HA 0.819 5.287 4.470 -0.003 0.000 0.280 1870 S C -1.328 173.263 174.600 -0.015 0.000 1.109 1870 S CA -0.564 57.623 58.200 -0.020 0.000 0.905 1870 S CB 1.464 64.651 63.200 -0.021 0.000 1.081 1870 S HN 0.620 nan 8.310 nan 0.000 0.477 1871 I N 2.181 122.735 120.570 -0.026 0.000 2.689 1871 I HA 0.651 4.819 4.170 -0.003 0.000 0.299 1871 I C -0.323 175.719 176.117 -0.125 0.000 1.059 1871 I CA -0.532 60.749 61.300 -0.032 0.000 1.055 1871 I CB 2.322 40.331 38.000 0.014 0.000 1.243 1871 I HN 0.580 nan 8.210 nan 0.000 0.425 1872 S N 2.720 118.316 115.700 -0.173 0.000 2.570 1872 S HA 0.733 5.201 4.470 -0.003 0.000 0.270 1872 S C -1.664 172.746 174.600 -0.316 0.000 1.149 1872 S CA -0.578 57.437 58.200 -0.310 0.000 0.837 1872 S CB 1.222 64.346 63.200 -0.127 0.000 1.124 1872 S HN 0.738 nan 8.310 nan 0.000 0.465 1873 H N 0.464 119.567 119.070 0.055 0.000 2.980 1873 H HA 0.828 5.382 4.556 -0.003 0.000 0.367 1873 H C -1.312 174.042 175.328 0.044 0.000 1.206 1873 H CA -0.884 55.199 56.048 0.057 0.000 1.126 1873 H CB 1.216 31.019 29.762 0.067 0.000 1.838 1873 H HN 0.610 nan 8.280 nan 0.000 0.552 1874 D N -0.716 119.794 120.400 0.183 0.000 2.664 1874 D HA 0.132 4.770 4.640 -0.003 0.000 0.292 1874 D C -0.016 176.340 176.300 0.093 0.000 1.214 1874 D CA -0.702 53.368 54.000 0.117 0.000 0.932 1874 D CB 0.491 41.336 40.800 0.075 0.000 1.420 1874 D HN 0.403 nan 8.370 nan 0.000 0.471 1875 D N -0.354 120.084 120.400 0.063 0.000 2.190 1875 D HA -0.094 4.544 4.640 -0.003 0.000 0.200 1875 D C 1.914 178.241 176.300 0.045 0.000 0.992 1875 D CA 1.094 55.121 54.000 0.046 0.000 0.854 1875 D CB 0.051 40.871 40.800 0.033 0.000 0.936 1875 D HN 0.349 nan 8.370 nan 0.000 0.462 1876 L N -0.556 120.696 121.223 0.050 0.000 2.072 1876 L HA -0.069 4.269 4.340 -0.003 0.000 0.205 1876 L C 1.248 178.153 176.870 0.058 0.000 1.079 1876 L CA 0.772 55.640 54.840 0.046 0.000 0.752 1876 L CB -0.093 41.991 42.059 0.043 0.000 0.906 1876 L HN 0.148 nan 8.230 nan 0.000 0.436 1877 Q N -0.891 118.956 119.800 0.079 0.000 2.829 1877 Q HA 0.448 4.786 4.340 -0.003 0.000 0.296 1877 Q C -1.786 174.299 176.000 0.143 0.000 0.893 1877 Q CA -0.603 55.260 55.803 0.100 0.000 0.772 1877 Q CB 1.762 30.554 28.738 0.090 0.000 1.489 1877 Q HN -0.065 nan 8.270 nan 0.000 0.420 1878 A N 0.406 123.330 122.820 0.174 0.000 2.295 1878 A HA 0.826 5.144 4.320 -0.003 0.000 0.318 1878 A C -0.702 176.985 177.584 0.173 0.000 1.134 1878 A CA -0.277 51.899 52.037 0.231 0.000 0.827 1878 A CB 1.625 20.803 19.000 0.297 0.000 1.136 1878 A HN 0.915 nan 8.150 nan 0.000 0.493 1879 V N 0.075 120.072 119.914 0.138 0.000 3.012 1879 V HA 0.819 4.937 4.120 -0.003 0.000 0.307 1879 V C -0.603 175.533 176.094 0.071 0.000 1.166 1879 V CA 0.253 62.610 62.300 0.095 0.000 0.974 1879 V CB 1.922 33.784 31.823 0.064 0.000 1.040 1879 V HN 1.916 nan 8.190 nan 0.000 0.428 1880 A N 4.666 127.522 122.820 0.059 0.000 2.475 1880 A HA 0.938 5.256 4.320 -0.003 0.000 0.301 1880 A C -1.642 175.953 177.584 0.018 0.000 1.059 1880 A CA -0.566 51.492 52.037 0.035 0.000 0.710 1880 A CB 2.277 21.302 19.000 0.043 0.000 1.288 1880 A HN 1.250 nan 8.150 nan 0.000 0.408 1881 V N 0.753 120.669 119.914 0.004 0.000 2.638 1881 V HA 0.773 4.891 4.120 -0.003 0.000 0.306 1881 V C 0.199 176.285 176.094 -0.013 0.000 1.052 1881 V CA -0.167 62.131 62.300 -0.003 0.000 0.885 1881 V CB 1.520 33.340 31.823 -0.004 0.000 0.999 1881 V HN 1.476 nan 8.190 nan 0.000 0.424 1882 A N 4.037 126.846 122.820 -0.019 0.000 2.374 1882 A HA 0.989 5.307 4.320 -0.003 0.000 0.317 1882 A C -0.703 176.862 177.584 -0.032 0.000 1.094 1882 A CA -0.647 51.373 52.037 -0.028 0.000 0.765 1882 A CB 2.048 21.028 19.000 -0.034 0.000 1.268 1882 A HN 1.610 nan 8.150 nan 0.000 0.438 1883 V N 0.068 119.961 119.914 -0.034 0.000 2.638 1883 V HA 0.879 4.997 4.120 -0.003 0.000 0.306 1883 V C -0.242 175.827 176.094 -0.041 0.000 1.052 1883 V CA -0.137 62.141 62.300 -0.036 0.000 0.885 1883 V CB 1.086 32.891 31.823 -0.029 0.000 0.999 1883 V HN 1.354 nan 8.190 nan 0.000 0.424 1884 S N 2.708 118.380 115.700 -0.047 0.000 2.578 1884 S HA 0.860 5.328 4.470 -0.003 0.000 0.301 1884 S C -0.217 174.357 174.600 -0.043 0.000 1.091 1884 S CA -0.631 57.539 58.200 -0.050 0.000 1.032 1884 S CB 1.926 65.088 63.200 -0.064 0.000 1.064 1884 S HN 0.971 nan 8.310 nan 0.000 0.508 1885 T N 2.225 116.755 114.554 -0.041 0.000 2.863 1885 T HA 0.558 4.906 4.350 -0.003 0.000 0.285 1885 T C -0.506 174.173 174.700 -0.035 0.000 1.009 1885 T CA -0.848 61.231 62.100 -0.035 0.000 0.989 1885 T CB 1.383 70.233 68.868 -0.030 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 4.318 4.320 -0.003 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