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_A DATA FIRST_RESID 1766 DATA SEQUENCE NGGVGVDVEL ITSINVENDT FIERNFTPQE IEYCSAQPSV QSSFAGTWSA DATA SEQUENCE KEAVFKSLGV KSLGGGAALK DIEIVRVNKN APAVELHGNA KKAAEEAGVT DATA SEQUENCE DVKVSISHDD LQAVAVAVST K 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 1766 N HA 0.000 nan 4.740 nan 0.000 0.220 1766 N C 0.000 175.492 175.510 -0.030 0.000 1.280 1766 N CA 0.000 53.033 53.050 -0.028 0.000 0.885 1766 N CB 0.000 38.472 38.487 -0.025 0.000 1.341 1767 G N -1.208 107.571 108.800 -0.035 0.000 2.707 1767 G HA2 0.494 4.454 3.960 0.001 0.000 0.686 1767 G HA3 0.494 4.454 3.960 0.001 0.000 0.686 1767 G C -0.443 174.430 174.900 -0.046 0.000 1.315 1767 G CA -0.134 44.944 45.100 -0.037 0.000 0.832 1767 G HN 1.335 nan 8.290 nan 0.000 0.573 1768 G N -2.000 106.771 108.800 -0.049 0.000 2.702 1768 G HA2 0.791 4.751 3.960 0.001 0.000 0.296 1768 G HA3 0.791 4.751 3.960 0.001 0.000 0.296 1768 G C -1.384 173.483 174.900 -0.056 0.000 1.463 1768 G CA 0.566 45.631 45.100 -0.059 0.000 0.890 1768 G HN 2.008 nan 8.290 nan 0.000 0.534 1769 V N 0.077 119.958 119.914 -0.055 0.000 2.876 1769 V HA 1.003 5.123 4.120 0.001 0.000 0.312 1769 V C 0.048 176.112 176.094 -0.050 0.000 1.085 1769 V CA 0.274 62.546 62.300 -0.046 0.000 0.945 1769 V CB 2.231 34.034 31.823 -0.034 0.000 1.017 1769 V HN 1.697 nan 8.190 nan 0.000 0.428 1770 G N 2.910 111.685 108.800 -0.042 0.000 2.682 1770 G HA2 0.654 4.615 3.960 0.001 0.000 0.300 1770 G HA3 0.654 4.615 3.960 0.001 0.000 0.300 1770 G C -1.994 172.894 174.900 -0.020 0.000 1.391 1770 G CA -0.384 44.696 45.100 -0.034 0.000 0.990 1770 G HN 1.119 nan 8.290 nan 0.000 0.501 1771 V N 0.814 120.723 119.914 -0.008 0.000 2.841 1771 V HA 0.827 4.947 4.120 0.001 0.000 0.310 1771 V C -1.832 174.268 176.094 0.010 0.000 1.090 1771 V CA -0.734 61.565 62.300 -0.001 0.000 0.930 1771 V CB 2.473 34.296 31.823 0.001 0.000 1.014 1771 V HN 0.896 nan 8.190 nan 0.000 0.425 1772 D N 2.971 123.379 120.400 0.012 0.000 2.947 1772 D HA 0.588 5.228 4.640 0.001 0.000 0.224 1772 D C -1.839 174.489 176.300 0.047 0.000 1.230 1772 D CA -0.173 53.844 54.000 0.029 0.000 0.871 1772 D CB 2.422 43.227 40.800 0.009 0.000 1.671 1772 D HN 0.518 nan 8.370 nan 0.000 0.507 1773 V N 3.088 123.042 119.914 0.067 0.000 2.604 1773 V HA 0.657 4.777 4.120 0.001 0.000 0.305 1773 V C -1.328 174.837 176.094 0.118 0.000 1.043 1773 V CA -0.282 62.064 62.300 0.078 0.000 0.888 1773 V CB 1.728 33.585 31.823 0.058 0.000 0.995 1773 V HN 0.549 nan 8.190 nan 0.000 0.429 1774 E N 4.645 124.930 120.200 0.141 0.000 2.293 1774 E HA 0.409 4.759 4.350 0.001 0.000 0.270 1774 E C -1.361 175.318 176.600 0.131 0.000 0.879 1774 E CA -0.853 55.652 56.400 0.175 0.000 0.756 1774 E CB 2.396 32.270 29.700 0.290 0.000 1.208 1774 E HN 0.471 nan 8.360 nan 0.000 0.428 1775 L N 3.037 124.319 121.223 0.099 0.000 2.453 1775 L HA 0.014 4.355 4.340 0.001 0.000 0.272 1775 L C 1.735 178.655 176.870 0.082 0.000 1.182 1775 L CA 0.250 55.134 54.840 0.073 0.000 0.858 1775 L CB 0.104 42.188 42.059 0.041 0.000 1.120 1775 L HN 0.610 nan 8.230 nan 0.000 0.474 1776 I N 1.670 122.290 120.570 0.084 0.000 2.264 1776 I HA -0.239 3.931 4.170 0.001 0.000 0.248 1776 I C 2.090 178.237 176.117 0.050 0.000 1.111 1776 I CA 1.727 63.081 61.300 0.090 0.000 1.382 1776 I CB -1.414 36.634 38.000 0.080 0.000 1.060 1776 I HN 0.834 nan 8.210 nan 0.000 0.418 1777 T N -1.771 112.796 114.554 0.021 0.000 3.163 1777 T HA -0.030 4.321 4.350 0.001 0.000 0.260 1777 T C 1.769 176.440 174.700 -0.048 0.000 1.156 1777 T CA 0.825 62.917 62.100 -0.012 0.000 1.072 1777 T CB -0.544 68.315 68.868 -0.015 0.000 0.937 1777 T HN 0.435 nan 8.240 nan 0.000 0.528 1778 S N 0.827 116.500 115.700 -0.045 0.000 2.453 1778 S HA 0.174 4.644 4.470 0.001 0.000 0.231 1778 S C 0.811 175.284 174.600 -0.213 0.000 1.005 1778 S CA -0.267 57.863 58.200 -0.116 0.000 0.949 1778 S CB -0.440 62.714 63.200 -0.077 0.000 0.774 1778 S HN 0.465 nan 8.310 nan 0.000 0.510 1779 I N 3.551 124.042 120.570 -0.132 0.000 2.304 1779 I HA 0.332 4.503 4.170 0.001 0.000 0.291 1779 I C -0.245 175.782 176.117 -0.149 0.000 1.018 1779 I CA -0.388 60.818 61.300 -0.157 0.000 1.260 1779 I CB 0.820 38.816 38.000 -0.007 0.000 1.390 1779 I HN 0.207 nan 8.210 nan 0.000 0.475 1780 N N 6.648 125.220 118.700 -0.214 0.000 2.500 1780 N HA 0.131 4.871 4.740 0.001 0.000 0.236 1780 N C 0.761 176.168 175.510 -0.171 0.000 1.022 1780 N CA -0.212 52.738 53.050 -0.165 0.000 0.935 1780 N CB 1.365 39.749 38.487 -0.173 0.000 1.147 1780 N HN 0.343 nan 8.380 nan 0.000 0.512 1781 V N 2.845 122.666 119.914 -0.155 0.000 2.720 1781 V HA -0.156 3.965 4.120 0.001 0.000 0.256 1781 V C 1.672 177.674 176.094 -0.152 0.000 1.082 1781 V CA 1.376 63.553 62.300 -0.205 0.000 1.101 1781 V CB -0.429 31.344 31.823 -0.083 0.000 0.693 1781 V HN 0.558 nan 8.190 nan 0.000 0.479 1782 E N -0.003 120.137 120.200 -0.100 0.000 2.208 1782 E HA -0.065 4.285 4.350 0.001 0.000 0.193 1782 E C 1.401 177.963 176.600 -0.064 0.000 0.988 1782 E CA 0.204 56.562 56.400 -0.070 0.000 0.828 1782 E CB -0.414 29.254 29.700 -0.054 0.000 0.763 1782 E HN 0.476 nan 8.360 nan 0.000 0.478 1783 N N 1.817 120.474 118.700 -0.071 0.000 2.744 1783 N HA -0.066 4.675 4.740 0.001 0.000 0.290 1783 N C -0.238 175.278 175.510 0.010 0.000 1.206 1783 N CA 0.133 53.167 53.050 -0.027 0.000 1.119 1783 N CB -0.028 38.436 38.487 -0.037 0.000 1.449 1783 N HN -0.012 nan 8.380 nan 0.000 0.514 1784 D N 0.446 120.840 120.400 -0.010 0.000 2.182 1784 D HA -0.134 4.507 4.640 0.001 0.000 0.201 1784 D C 1.195 177.509 176.300 0.023 0.000 0.986 1784 D CA 1.358 55.354 54.000 -0.008 0.000 0.847 1784 D CB 0.099 40.895 40.800 -0.006 0.000 0.942 1784 D HN 0.450 nan 8.370 nan 0.000 0.467 1785 T N 0.394 114.974 114.554 0.044 0.000 2.708 1785 T HA -0.149 4.201 4.350 0.001 0.000 0.266 1785 T C 1.711 176.465 174.700 0.090 0.000 1.037 1785 T CA 0.749 62.883 62.100 0.057 0.000 1.146 1785 T CB -0.471 68.431 68.868 0.057 0.000 0.865 1785 T HN 0.150 nan 8.240 nan 0.000 0.435 1786 F N 2.033 121.971 119.950 -0.021 0.000 2.102 1786 F HA -0.089 4.438 4.527 0.001 0.000 0.298 1786 F C 1.942 177.786 175.800 0.074 0.000 1.105 1786 F CA 0.991 58.987 58.000 -0.007 0.000 1.239 1786 F CB -0.394 38.562 39.000 -0.073 0.000 0.991 1786 F HN -0.006 nan 8.300 nan 0.000 0.474 1787 I N 0.636 121.207 120.570 0.002 0.000 2.163 1787 I HA -0.271 3.899 4.170 0.001 0.000 0.243 1787 I C 2.358 178.526 176.117 0.084 0.000 1.085 1787 I CA 1.577 62.870 61.300 -0.012 0.000 1.347 1787 I CB -1.561 36.322 38.000 -0.195 0.000 1.044 1787 I HN 0.217 nan 8.210 nan 0.000 0.408 1788 E N 0.497 120.715 120.200 0.031 0.000 2.153 1788 E HA -0.204 4.147 4.350 0.001 0.000 0.194 1788 E C 2.389 179.002 176.600 0.022 0.000 0.988 1788 E CA 1.031 57.458 56.400 0.045 0.000 0.811 1788 E CB -0.120 29.596 29.700 0.028 0.000 0.746 1788 E HN 0.230 nan 8.360 nan 0.000 0.466 1789 R N -0.370 120.108 120.500 -0.037 0.000 2.153 1789 R HA 0.077 4.417 4.340 0.001 0.000 0.218 1789 R C 1.038 177.270 176.300 -0.112 0.000 1.072 1789 R CA 1.024 57.086 56.100 -0.063 0.000 0.990 1789 R CB 0.243 30.506 30.300 -0.062 0.000 0.889 1789 R HN 0.139 nan 8.270 nan 0.000 0.452 1790 N N -1.312 117.272 118.700 -0.194 0.000 2.210 1790 N HA 0.067 4.808 4.740 0.001 0.000 0.203 1790 N C -0.901 174.353 175.510 -0.427 0.000 1.175 1790 N CA 0.271 53.119 53.050 -0.336 0.000 0.894 1790 N CB 0.940 39.079 38.487 -0.580 0.000 1.041 1790 N HN -0.061 nan 8.380 nan 0.000 0.506 1791 F N 0.991 120.938 119.950 -0.005 0.000 2.540 1791 F HA 0.261 4.789 4.527 0.001 0.000 0.317 1791 F C 0.901 176.746 175.800 0.075 0.000 1.104 1791 F CA -1.087 56.968 58.000 0.093 0.000 0.913 1791 F CB 1.401 40.525 39.000 0.206 0.000 1.170 1791 F HN -0.241 nan 8.300 nan 0.000 0.450 1792 T N -0.385 114.314 114.554 0.243 0.000 2.860 1792 T HA 0.199 4.550 4.350 0.001 0.000 0.299 1792 T C -2.050 172.754 174.700 0.172 0.000 1.045 1792 T CA -1.499 60.696 62.100 0.158 0.000 1.071 1792 T CB 1.216 70.155 68.868 0.118 0.000 0.985 1792 T HN 0.286 nan 8.240 nan 0.000 0.537 1793 P HA -0.107 nan 4.420 nan 0.000 0.216 1793 P C 1.724 179.089 177.300 0.108 0.000 1.153 1793 P CA 1.203 64.364 63.100 0.102 0.000 0.858 1793 P CB 0.033 31.771 31.700 0.064 0.000 0.789 1794 Q N -0.649 119.211 119.800 0.100 0.000 2.124 1794 Q HA -0.181 4.159 4.340 0.001 0.000 0.202 1794 Q C 2.119 178.199 176.000 0.134 0.000 0.977 1794 Q CA 1.293 57.157 55.803 0.102 0.000 0.850 1794 Q CB -0.290 28.496 28.738 0.080 0.000 0.901 1794 Q HN 0.396 nan 8.270 nan 0.000 0.429 1795 E N 0.147 120.447 120.200 0.167 0.000 2.072 1795 E HA -0.163 4.187 4.350 0.001 0.000 0.191 1795 E C 1.879 178.575 176.600 0.160 0.000 0.985 1795 E CA 0.888 57.412 56.400 0.207 0.000 0.801 1795 E CB -0.006 29.908 29.700 0.357 0.000 0.750 1795 E HN 0.361 nan 8.360 nan 0.000 0.452 1796 I N 1.113 121.803 120.570 0.200 0.000 2.315 1796 I HA -0.250 3.921 4.170 0.001 0.000 0.248 1796 I C 2.611 178.772 176.117 0.073 0.000 1.117 1796 I CA 1.075 62.489 61.300 0.190 0.000 1.404 1796 I CB -0.144 37.998 38.000 0.236 0.000 1.071 1796 I HN 0.145 nan 8.210 nan 0.000 0.419 1797 E N 0.486 120.736 120.200 0.084 0.000 2.072 1797 E HA -0.281 4.070 4.350 0.001 0.000 0.191 1797 E C 2.260 178.869 176.600 0.015 0.000 0.985 1797 E CA 1.273 57.703 56.400 0.049 0.000 0.801 1797 E CB -0.164 29.575 29.700 0.064 0.000 0.750 1797 E HN 0.496 nan 8.360 nan 0.000 0.452 1798 Y N 0.808 121.067 120.300 -0.069 0.000 2.089 1798 Y HA -0.296 4.255 4.550 0.001 0.000 0.282 1798 Y C 2.429 178.217 175.900 -0.186 0.000 1.139 1798 Y CA 2.043 60.087 58.100 -0.093 0.000 1.123 1798 Y CB -0.600 37.823 38.460 -0.061 0.000 0.980 1798 Y HN 0.176 nan 8.280 nan 0.000 0.493 1799 C N -0.207 118.982 119.300 -0.186 0.000 2.413 1799 C HA -0.175 4.286 4.460 0.001 0.000 0.276 1799 C C 2.833 177.524 174.990 -0.499 0.000 1.248 1799 C CA 1.587 60.272 59.018 -0.555 0.000 1.742 1799 C CB -1.428 25.450 27.740 -1.437 0.000 2.017 1799 C HN 0.629 nan 8.230 nan 0.000 0.481 1800 S N 0.628 116.131 115.700 -0.327 0.000 2.469 1800 S HA -0.016 4.454 4.470 0.001 0.000 0.238 1800 S C 1.751 176.269 174.600 -0.138 0.000 0.998 1800 S CA 1.108 59.237 58.200 -0.118 0.000 0.957 1800 S CB -0.212 62.989 63.200 0.001 0.000 0.764 1800 S HN 0.758 nan 8.310 nan 0.000 0.514 1801 A N 0.226 122.914 122.820 -0.221 0.000 2.348 1801 A HA 0.254 4.575 4.320 0.001 0.000 0.224 1801 A C 0.760 178.190 177.584 -0.257 0.000 1.227 1801 A CA -0.171 51.740 52.037 -0.209 0.000 0.885 1801 A CB 0.206 19.083 19.000 -0.205 0.000 0.933 1801 A HN 0.232 nan 8.150 nan 0.000 0.506 1802 Q N -0.120 119.494 119.800 -0.311 0.000 2.317 1802 Q HA 0.274 4.614 4.340 0.001 0.000 0.229 1802 Q C -1.640 174.258 176.000 -0.171 0.000 0.984 1802 Q CA -2.123 53.511 55.803 -0.282 0.000 0.911 1802 Q CB 0.065 28.612 28.738 -0.318 0.000 1.217 1802 Q HN 0.076 nan 8.270 nan 0.000 0.501 1803 P HA -0.099 nan 4.420 nan 0.000 0.215 1803 P C 0.126 177.374 177.300 -0.086 0.000 1.157 1803 P CA 1.231 64.274 63.100 -0.095 0.000 0.868 1803 P CB 0.312 31.964 31.700 -0.080 0.000 0.788 1804 S N -1.065 114.572 115.700 -0.105 0.000 2.532 1804 S HA 0.252 4.723 4.470 0.001 0.000 0.318 1804 S C 0.967 175.516 174.600 -0.086 0.000 1.083 1804 S CA -0.658 57.491 58.200 -0.084 0.000 1.131 1804 S CB 0.095 63.242 63.200 -0.088 0.000 0.973 1804 S HN -0.275 nan 8.310 nan 0.000 0.468 1805 V N 5.370 125.257 119.914 -0.046 0.000 2.307 1805 V HA -0.155 3.965 4.120 0.001 0.000 0.245 1805 V C 2.694 178.849 176.094 0.101 0.000 1.045 1805 V CA 2.104 64.395 62.300 -0.015 0.000 1.024 1805 V CB -0.729 31.121 31.823 0.045 0.000 0.651 1805 V HN 0.896 nan 8.190 nan 0.000 0.449 1806 Q N -0.338 119.527 119.800 0.108 0.000 2.084 1806 Q HA -0.225 4.115 4.340 0.001 0.000 0.202 1806 Q C 2.506 178.592 176.000 0.143 0.000 0.978 1806 Q CA 2.042 57.933 55.803 0.146 0.000 0.844 1806 Q CB -0.217 28.562 28.738 0.068 0.000 0.898 1806 Q HN 0.587 nan 8.270 nan 0.000 0.426 1807 S N -0.649 115.085 115.700 0.056 0.000 2.368 1807 S HA -0.154 4.317 4.470 0.001 0.000 0.225 1807 S C 2.005 176.641 174.600 0.059 0.000 1.030 1807 S CA 1.499 59.721 58.200 0.038 0.000 0.999 1807 S CB -0.355 62.783 63.200 -0.102 0.000 0.844 1807 S HN 0.465 nan 8.310 nan 0.000 0.459 1808 S N -0.264 115.415 115.700 -0.034 0.000 2.356 1808 S HA -0.040 4.431 4.470 0.001 0.000 0.223 1808 S C 1.533 176.205 174.600 0.121 0.000 1.032 1808 S CA 1.326 59.534 58.200 0.013 0.000 1.005 1808 S CB -0.595 62.528 63.200 -0.128 0.000 0.867 1808 S HN 0.584 nan 8.310 nan 0.000 0.449 1809 F N 1.983 121.992 119.950 0.098 0.000 2.126 1809 F HA -0.023 4.504 4.527 0.001 0.000 0.299 1809 F C 2.590 178.576 175.800 0.311 0.000 1.096 1809 F CA 0.952 59.004 58.000 0.087 0.000 1.255 1809 F CB -1.037 37.896 39.000 -0.112 0.000 0.997 1809 F HN 0.264 nan 8.300 nan 0.000 0.479 1810 A N 0.049 123.137 122.820 0.447 0.000 1.902 1810 A HA -0.092 4.229 4.320 0.001 0.000 0.217 1810 A C 2.577 180.428 177.584 0.447 0.000 1.181 1810 A CA 1.850 54.139 52.037 0.421 0.000 0.623 1810 A CB -1.599 17.576 19.000 0.292 0.000 0.818 1810 A HN 0.414 nan 8.150 nan 0.000 0.443 1811 G N -1.292 107.762 108.800 0.424 0.000 2.402 1811 G HA2 -0.117 3.844 3.960 0.001 0.000 0.216 1811 G HA3 -0.117 3.844 3.960 0.001 0.000 0.216 1811 G C 1.560 176.633 174.900 0.288 0.000 1.162 1811 G CA 1.592 46.880 45.100 0.312 0.000 0.777 1811 G HN 0.432 nan 8.290 nan 0.000 0.539 1812 T N -0.149 114.635 114.554 0.383 0.000 2.746 1812 T HA -0.139 4.212 4.350 0.001 0.000 0.267 1812 T C 1.798 176.747 174.700 0.416 0.000 1.039 1812 T CA 0.997 63.328 62.100 0.385 0.000 1.142 1812 T CB -0.252 68.923 68.868 0.511 0.000 0.866 1812 T HN 0.516 nan 8.240 nan 0.000 0.444 1813 W N 1.964 123.502 121.300 0.396 0.000 2.355 1813 W HA -0.180 4.480 4.660 0.001 0.000 0.309 1813 W C 2.159 178.766 176.519 0.147 0.000 1.206 1813 W CA 1.340 58.845 57.345 0.267 0.000 1.284 1813 W CB -0.433 29.265 29.460 0.396 0.000 1.145 1813 W HN 0.237 nan 8.180 nan 0.000 0.502 1814 S N 1.040 116.882 115.700 0.237 0.000 2.370 1814 S HA -0.181 4.290 4.470 0.001 0.000 0.226 1814 S C 2.102 176.684 174.600 -0.031 0.000 1.033 1814 S CA 1.723 59.967 58.200 0.073 0.000 1.011 1814 S CB -0.846 62.431 63.200 0.128 0.000 0.852 1814 S HN 0.377 nan 8.310 nan 0.000 0.457 1815 A N 1.844 124.668 122.820 0.006 0.000 1.902 1815 A HA -0.137 4.183 4.320 0.001 0.000 0.217 1815 A C 2.062 179.595 177.584 -0.084 0.000 1.181 1815 A CA 1.545 53.566 52.037 -0.026 0.000 0.623 1815 A CB -0.463 18.540 19.000 0.005 0.000 0.818 1815 A HN 0.460 nan 8.150 nan 0.000 0.443 1816 K N -0.337 119.974 120.400 -0.148 0.000 2.032 1816 K HA -0.151 4.169 4.320 0.001 0.000 0.209 1816 K C 1.993 178.447 176.600 -0.243 0.000 1.048 1816 K CA 1.502 57.650 56.287 -0.233 0.000 0.927 1816 K CB -0.150 32.115 32.500 -0.392 0.000 0.712 1816 K HN 0.454 nan 8.250 nan 0.000 0.441 1817 E N 0.521 120.514 120.200 -0.346 0.000 2.072 1817 E HA -0.155 4.196 4.350 0.001 0.000 0.191 1817 E C 2.131 178.707 176.600 -0.039 0.000 0.985 1817 E CA 1.138 57.396 56.400 -0.236 0.000 0.801 1817 E CB -0.187 29.338 29.700 -0.291 0.000 0.750 1817 E HN 0.320 nan 8.360 nan 0.000 0.452 1818 A N 1.280 124.068 122.820 -0.055 0.000 1.877 1818 A HA -0.145 4.176 4.320 0.001 0.000 0.216 1818 A C 2.645 180.215 177.584 -0.022 0.000 1.186 1818 A CA 1.510 53.533 52.037 -0.023 0.000 0.620 1818 A CB -0.811 18.172 19.000 -0.029 0.000 0.822 1818 A HN 0.124 nan 8.150 nan 0.000 0.443 1819 V N -1.019 118.876 119.914 -0.032 0.000 2.332 1819 V HA -0.274 3.847 4.120 0.001 0.000 0.248 1819 V C 2.306 178.385 176.094 -0.025 0.000 1.055 1819 V CA 2.266 64.544 62.300 -0.037 0.000 1.038 1819 V CB -0.976 30.819 31.823 -0.046 0.000 0.651 1819 V HN 0.663 nan 8.190 nan 0.000 0.450 1820 F N 1.321 121.199 119.950 -0.120 0.000 2.095 1820 F HA -0.213 4.315 4.527 0.001 0.000 0.298 1820 F C 2.348 178.100 175.800 -0.080 0.000 1.104 1820 F CA 1.960 59.896 58.000 -0.107 0.000 1.232 1820 F CB -0.298 38.623 39.000 -0.132 0.000 0.987 1820 F HN 0.018 nan 8.300 nan 0.000 0.475 1821 K N 0.017 120.362 120.400 -0.092 0.000 2.209 1821 K HA -0.128 4.193 4.320 0.001 0.000 0.204 1821 K C 2.189 178.662 176.600 -0.213 0.000 1.048 1821 K CA 1.377 57.562 56.287 -0.171 0.000 0.940 1821 K CB -0.351 32.148 32.500 -0.001 0.000 0.729 1821 K HN 0.438 nan 8.250 nan 0.000 0.451 1822 S N 0.538 116.137 115.700 -0.168 0.000 2.527 1822 S HA 0.035 4.506 4.470 0.001 0.000 0.222 1822 S C 1.823 176.324 174.600 -0.165 0.000 0.985 1822 S CA 0.272 58.391 58.200 -0.134 0.000 0.921 1822 S CB -0.214 62.932 63.200 -0.091 0.000 0.772 1822 S HN 0.176 nan 8.310 nan 0.000 0.529 1823 L N 1.046 122.122 121.223 -0.245 0.000 2.240 1823 L HA 0.205 4.545 4.340 0.001 0.000 0.211 1823 L C 1.757 178.497 176.870 -0.218 0.000 1.106 1823 L CA 0.567 55.271 54.840 -0.227 0.000 0.793 1823 L CB -1.153 40.743 42.059 -0.271 0.000 0.927 1823 L HN 0.602 nan 8.230 nan 0.000 0.446 1824 G N 1.346 109.986 108.800 -0.267 0.000 2.289 1824 G HA2 -0.188 3.773 3.960 0.001 0.000 0.280 1824 G HA3 -0.188 3.773 3.960 0.001 0.000 0.280 1824 G C -0.098 174.689 174.900 -0.187 0.000 1.089 1824 G CA 0.281 45.263 45.100 -0.197 0.000 0.939 1824 G HN 0.303 nan 8.290 nan 0.000 0.499 1825 V N -3.229 116.521 119.914 -0.273 0.000 2.914 1825 V HA 0.799 4.919 4.120 0.001 0.000 0.314 1825 V C 1.226 177.250 176.094 -0.116 0.000 1.084 1825 V CA -0.269 61.928 62.300 -0.171 0.000 0.963 1825 V CB 1.944 33.678 31.823 -0.148 0.000 1.025 1825 V HN 0.229 nan 8.190 nan 0.000 0.432 1826 K N 1.371 121.769 120.400 -0.003 0.000 2.167 1826 K HA 0.205 4.526 4.320 0.001 0.000 0.203 1826 K C 0.622 177.338 176.600 0.194 0.000 1.052 1826 K CA 1.251 57.577 56.287 0.066 0.000 0.956 1826 K CB 0.149 32.676 32.500 0.045 0.000 0.735 1826 K HN 1.153 nan 8.250 nan 0.000 0.451 1827 S N -2.242 113.585 115.700 0.212 0.000 2.636 1827 S HA 0.190 4.661 4.470 0.001 0.000 0.266 1827 S C 0.329 175.078 174.600 0.248 0.000 1.147 1827 S CA -1.037 57.346 58.200 0.305 0.000 0.815 1827 S CB 0.383 63.664 63.200 0.134 0.000 1.119 1827 S HN 0.010 nan 8.310 nan 0.000 0.470 1828 L N 0.872 122.225 121.223 0.217 0.000 2.313 1828 L HA 0.319 4.660 4.340 0.001 0.000 0.214 1828 L C 1.448 178.361 176.870 0.071 0.000 1.119 1828 L CA 1.082 56.011 54.840 0.148 0.000 0.809 1828 L CB -0.739 41.383 42.059 0.106 0.000 0.933 1828 L HN 1.305 nan 8.230 nan 0.000 0.449 1829 G N 0.242 109.074 108.800 0.053 0.000 2.754 1829 G HA2 0.043 4.004 3.960 0.001 0.000 0.215 1829 G HA3 0.043 4.004 3.960 0.001 0.000 0.215 1829 G C 0.433 175.345 174.900 0.020 0.000 1.121 1829 G CA -0.252 44.867 45.100 0.033 0.000 0.954 1829 G HN 0.621 nan 8.290 nan 0.000 0.511 1830 G N -1.049 107.759 108.800 0.013 0.000 3.344 1830 G HA2 0.387 4.348 3.960 0.001 0.000 0.677 1830 G HA3 0.387 4.348 3.960 0.001 0.000 0.677 1830 G C 1.110 176.012 174.900 0.002 0.000 1.155 1830 G CA 0.740 45.844 45.100 0.006 0.000 1.137 1830 G HN 1.953 nan 8.290 nan 0.000 0.571 1831 G N 0.821 109.619 108.800 -0.003 0.000 2.882 1831 G HA2 0.749 4.709 3.960 0.001 0.000 0.164 1831 G HA3 0.749 4.709 3.960 0.001 0.000 0.164 1831 G C 1.415 176.300 174.900 -0.024 0.000 1.429 1831 G CA 0.694 45.790 45.100 -0.005 0.000 1.059 1831 G HN 1.911 nan 8.290 nan 0.000 0.581 1832 A N -0.879 121.928 122.820 -0.020 0.000 2.218 1832 A HA 0.640 4.960 4.320 0.001 0.000 0.209 1832 A C 1.530 179.085 177.584 -0.048 0.000 1.168 1832 A CA 1.080 53.088 52.037 -0.048 0.000 0.804 1832 A CB -0.740 18.257 19.000 -0.006 0.000 0.834 1832 A HN 1.270 nan 8.150 nan 0.000 0.482 1833 A N -0.389 122.417 122.820 -0.024 0.000 2.520 1833 A HA 0.467 4.788 4.320 0.001 0.000 0.235 1833 A C 0.497 178.026 177.584 -0.092 0.000 1.065 1833 A CA 0.152 52.169 52.037 -0.032 0.000 0.764 1833 A CB -0.056 18.926 19.000 -0.030 0.000 1.002 1833 A HN 0.479 nan 8.150 nan 0.000 0.502 1834 L N 1.726 122.868 121.223 -0.136 0.000 3.066 1834 L HA 0.201 4.542 4.340 0.001 0.000 0.265 1834 L C 1.882 178.647 176.870 -0.175 0.000 1.232 1834 L CA -0.006 54.712 54.840 -0.204 0.000 1.031 1834 L CB -0.078 41.756 42.059 -0.375 0.000 1.379 1834 L HN 0.962 nan 8.230 nan 0.000 0.563 1835 K N 0.619 120.948 120.400 -0.119 0.000 2.209 1835 K HA -0.173 4.147 4.320 0.001 0.000 0.204 1835 K C 1.030 177.634 176.600 0.006 0.000 1.048 1835 K CA 1.290 57.538 56.287 -0.065 0.000 0.940 1835 K CB 0.263 32.745 32.500 -0.031 0.000 0.729 1835 K HN 0.274 nan 8.250 nan 0.000 0.451 1836 D N 0.501 120.905 120.400 0.007 0.000 2.264 1836 D HA -0.049 4.591 4.640 0.001 0.000 0.208 1836 D C 0.306 176.619 176.300 0.022 0.000 0.966 1836 D CA 0.817 54.854 54.000 0.061 0.000 0.864 1836 D CB 0.134 40.955 40.800 0.036 0.000 0.933 1836 D HN 0.248 nan 8.370 nan 0.000 0.499 1837 I N 1.472 122.023 120.570 -0.032 0.000 2.307 1837 I HA 0.133 4.304 4.170 0.001 0.000 0.287 1837 I C 0.269 176.354 176.117 -0.054 0.000 1.054 1837 I CA -0.383 60.877 61.300 -0.067 0.000 1.218 1837 I CB 0.995 38.948 38.000 -0.079 0.000 1.398 1837 I HN -0.240 nan 8.210 nan 0.000 0.475 1838 E N 7.002 127.174 120.200 -0.048 0.000 2.156 1838 E HA 0.379 4.730 4.350 0.001 0.000 0.279 1838 E C -0.878 175.712 176.600 -0.017 0.000 0.965 1838 E CA -0.823 55.586 56.400 0.014 0.000 0.789 1838 E CB 1.276 31.051 29.700 0.125 0.000 1.098 1838 E HN 0.380 nan 8.360 nan 0.000 0.397 1839 I N 5.951 126.522 120.570 0.003 0.000 2.312 1839 I HA 0.140 4.311 4.170 0.001 0.000 0.291 1839 I C 0.104 176.191 176.117 -0.051 0.000 1.031 1839 I CA -0.610 60.673 61.300 -0.028 0.000 1.293 1839 I CB 0.494 38.485 38.000 -0.015 0.000 1.403 1839 I HN 0.295 nan 8.210 nan 0.000 0.484 1840 V N 5.992 125.867 119.914 -0.065 0.000 2.547 1840 V HA 0.691 4.811 4.120 0.001 0.000 0.299 1840 V C -0.005 176.015 176.094 -0.124 0.000 1.040 1840 V CA -0.894 61.361 62.300 -0.074 0.000 0.913 1840 V CB 2.157 33.963 31.823 -0.028 0.000 0.992 1840 V HN 0.586 nan 8.190 nan 0.000 0.449 1841 R N 2.670 123.072 120.500 -0.165 0.000 2.670 1841 R HA 0.751 5.092 4.340 0.001 0.000 0.289 1841 R C -1.449 174.809 176.300 -0.070 0.000 0.965 1841 R CA -0.814 55.165 56.100 -0.201 0.000 0.899 1841 R CB 2.203 32.191 30.300 -0.520 0.000 1.173 1841 R HN 0.635 nan 8.270 nan 0.000 0.456 1842 V N 3.216 123.112 119.914 -0.030 0.000 2.327 1842 V HA 0.088 4.209 4.120 0.001 0.000 0.272 1842 V C -0.013 176.101 176.094 0.034 0.000 1.019 1842 V CA -1.108 61.198 62.300 0.010 0.000 0.814 1842 V CB 1.059 32.884 31.823 0.003 0.000 1.040 1842 V HN 0.757 nan 8.190 nan 0.000 0.440 1843 N N 5.343 124.083 118.700 0.067 0.000 1.614 1843 N HA -0.217 4.523 4.740 0.001 0.000 0.364 1843 N C 1.057 176.598 175.510 0.052 0.000 1.227 1843 N CA 1.145 54.241 53.050 0.077 0.000 0.769 1843 N CB 0.278 38.803 38.487 0.064 0.000 0.982 1843 N HN 0.704 nan 8.380 nan 0.000 0.526 1844 K N -1.457 118.977 120.400 0.057 0.000 3.572 1844 K HA -0.281 4.040 4.320 0.001 0.000 0.306 1844 K C -0.445 176.174 176.600 0.033 0.000 1.286 1844 K CA 1.244 57.555 56.287 0.041 0.000 1.010 1844 K CB -1.713 30.805 32.500 0.030 0.000 1.268 1844 K HN 0.709 nan 8.250 nan 0.000 0.438 1845 N N -0.180 118.538 118.700 0.030 0.000 2.619 1845 N HA 0.525 5.265 4.740 0.001 0.000 0.294 1845 N C -0.395 175.121 175.510 0.010 0.000 1.279 1845 N CA 0.019 53.079 53.050 0.017 0.000 0.867 1845 N CB 1.454 39.947 38.487 0.010 0.000 1.329 1845 N HN 0.152 nan 8.380 nan 0.000 0.557 1846 A N 1.040 123.860 122.820 0.000 0.000 2.425 1846 A HA 0.379 4.700 4.320 0.001 0.000 0.242 1846 A C -2.098 175.470 177.584 -0.027 0.000 1.077 1846 A CA -0.592 51.440 52.037 -0.009 0.000 0.781 1846 A CB -0.651 18.342 19.000 -0.010 0.000 1.020 1846 A HN 0.385 nan 8.150 nan 0.000 0.494 1847 P HA 0.519 nan 4.420 nan 0.000 0.274 1847 P C -0.533 176.735 177.300 -0.053 0.000 1.237 1847 P CA -0.033 63.028 63.100 -0.065 0.000 0.793 1847 P CB 1.134 32.795 31.700 -0.064 0.000 0.977 1848 A N 1.156 123.941 122.820 -0.060 0.000 2.479 1848 A HA 0.687 5.008 4.320 0.001 0.000 0.296 1848 A C -1.181 176.369 177.584 -0.055 0.000 1.121 1848 A CA -0.656 51.351 52.037 -0.050 0.000 0.743 1848 A CB 1.265 20.240 19.000 -0.042 0.000 1.323 1848 A HN 0.294 nan 8.150 nan 0.000 0.415 1849 V N 0.916 120.795 119.914 -0.058 0.000 2.459 1849 V HA 0.500 4.621 4.120 0.001 0.000 0.295 1849 V C -0.284 175.753 176.094 -0.095 0.000 1.029 1849 V CA -0.363 61.894 62.300 -0.072 0.000 0.874 1849 V CB 1.399 33.179 31.823 -0.071 0.000 0.985 1849 V HN 0.902 nan 8.190 nan 0.000 0.438 1850 E N 4.201 124.321 120.200 -0.135 0.000 2.218 1850 E HA 0.536 4.886 4.350 0.001 0.000 0.263 1850 E C -1.388 174.960 176.600 -0.419 0.000 0.879 1850 E CA -0.564 55.692 56.400 -0.241 0.000 0.762 1850 E CB 2.199 31.775 29.700 -0.207 0.000 1.166 1850 E HN 0.537 nan 8.360 nan 0.000 0.415 1851 L N 3.478 124.469 121.223 -0.386 0.000 2.307 1851 L HA 0.490 4.830 4.340 0.001 0.000 0.282 1851 L C -0.150 176.443 176.870 -0.462 0.000 1.051 1851 L CA -0.426 54.212 54.840 -0.337 0.000 0.804 1851 L CB 0.696 42.661 42.059 -0.156 0.000 1.197 1851 L HN 0.559 nan 8.230 nan 0.000 0.431 1852 H N 0.162 119.226 119.070 -0.011 0.000 2.908 1852 H HA 0.602 5.159 4.556 0.001 0.000 0.350 1852 H C 0.643 175.967 175.328 -0.007 0.000 1.217 1852 H CA 0.014 56.057 56.048 -0.008 0.000 1.168 1852 H CB 1.573 31.331 29.762 -0.007 0.000 1.891 1852 H HN 0.738 nan 8.280 nan 0.000 0.566 1853 G N 0.742 109.628 108.800 0.143 0.000 2.672 1853 G HA2 -0.473 3.487 3.960 0.001 0.000 0.324 1853 G HA3 -0.473 3.487 3.960 0.001 0.000 0.324 1853 G C 1.034 175.962 174.900 0.046 0.000 1.286 1853 G CA 1.013 46.156 45.100 0.072 0.000 1.004 1853 G HN 0.671 nan 8.290 nan 0.000 0.548 1854 N N 1.132 119.854 118.700 0.036 0.000 2.166 1854 N HA 0.033 4.774 4.740 0.001 0.000 0.186 1854 N C 2.579 178.107 175.510 0.029 0.000 1.019 1854 N CA 2.152 55.219 53.050 0.029 0.000 0.856 1854 N CB -0.803 37.701 38.487 0.027 0.000 0.993 1854 N HN 0.849 nan 8.380 nan 0.000 0.426 1855 A N 1.244 124.082 122.820 0.030 0.000 1.902 1855 A HA -0.179 4.142 4.320 0.001 0.000 0.217 1855 A C 2.206 179.788 177.584 -0.002 0.000 1.181 1855 A CA 1.575 53.626 52.037 0.022 0.000 0.623 1855 A CB -0.472 18.533 19.000 0.009 0.000 0.818 1855 A HN 0.289 nan 8.150 nan 0.000 0.443 1856 K N -0.145 120.252 120.400 -0.006 0.000 2.026 1856 K HA -0.167 4.154 4.320 0.001 0.000 0.208 1856 K C 2.071 178.666 176.600 -0.009 0.000 1.048 1856 K CA 1.685 57.961 56.287 -0.018 0.000 0.929 1856 K CB -0.190 32.306 32.500 -0.006 0.000 0.713 1856 K HN 0.447 nan 8.250 nan 0.000 0.439 1857 K N 0.100 120.502 120.400 0.004 0.000 2.009 1857 K HA -0.156 4.164 4.320 0.001 0.000 0.210 1857 K C 2.209 178.807 176.600 -0.003 0.000 1.049 1857 K CA 1.510 57.798 56.287 0.003 0.000 0.929 1857 K CB -0.261 32.244 32.500 0.009 0.000 0.714 1857 K HN 0.213 nan 8.250 nan 0.000 0.440 1858 A N 1.463 124.283 122.820 0.001 0.000 1.908 1858 A HA -0.166 4.155 4.320 0.001 0.000 0.218 1858 A C 2.363 179.931 177.584 -0.026 0.000 1.181 1858 A CA 1.998 54.032 52.037 -0.006 0.000 0.627 1858 A CB -0.744 18.264 19.000 0.012 0.000 0.818 1858 A HN 0.379 nan 8.150 nan 0.000 0.445 1859 A N -0.296 122.505 122.820 -0.032 0.000 1.858 1859 A HA -0.180 4.141 4.320 0.001 0.000 0.216 1859 A C 1.933 179.494 177.584 -0.040 0.000 1.190 1859 A CA 1.719 53.727 52.037 -0.047 0.000 0.617 1859 A CB -0.613 18.357 19.000 -0.051 0.000 0.827 1859 A HN 0.611 nan 8.150 nan 0.000 0.443 1860 E N -0.741 119.441 120.200 -0.030 0.000 2.085 1860 E HA -0.226 4.124 4.350 0.001 0.000 0.194 1860 E C 2.027 178.613 176.600 -0.023 0.000 0.994 1860 E CA 1.279 57.664 56.400 -0.024 0.000 0.801 1860 E CB -0.129 29.560 29.700 -0.017 0.000 0.743 1860 E HN 0.781 nan 8.360 nan 0.000 0.453 1861 E N -0.051 120.137 120.200 -0.020 0.000 2.204 1861 E HA -0.155 4.195 4.350 0.001 0.000 0.195 1861 E C 1.489 178.074 176.600 -0.026 0.000 0.990 1861 E CA 0.860 57.249 56.400 -0.019 0.000 0.821 1861 E CB 0.045 29.736 29.700 -0.014 0.000 0.750 1861 E HN 0.222 nan 8.360 nan 0.000 0.477 1862 A N -0.453 122.347 122.820 -0.035 0.000 2.275 1862 A HA 0.307 4.628 4.320 0.001 0.000 0.212 1862 A C 1.597 179.157 177.584 -0.041 0.000 1.201 1862 A CA 0.742 52.754 52.037 -0.043 0.000 0.843 1862 A CB -0.049 18.915 19.000 -0.061 0.000 0.873 1862 A HN 0.388 nan 8.150 nan 0.000 0.492 1863 G N -1.108 107.672 108.800 -0.035 0.000 2.148 1863 G HA2 -0.212 3.748 3.960 0.001 0.000 0.254 1863 G HA3 -0.212 3.748 3.960 0.001 0.000 0.254 1863 G C 0.226 175.104 174.900 -0.036 0.000 0.981 1863 G CA 0.165 45.246 45.100 -0.032 0.000 0.670 1863 G HN 0.760 nan 8.290 nan 0.000 0.528 1864 V N 0.872 120.760 119.914 -0.043 0.000 2.485 1864 V HA 0.538 4.659 4.120 0.001 0.000 0.287 1864 V C 1.707 177.777 176.094 -0.041 0.000 1.022 1864 V CA 1.921 64.193 62.300 -0.047 0.000 1.067 1864 V CB 0.742 32.530 31.823 -0.059 0.000 0.967 1864 V HN 0.751 nan 8.190 nan 0.000 0.479 1865 T N 2.238 116.770 114.554 -0.038 0.000 2.990 1865 T HA 0.276 4.627 4.350 0.001 0.000 0.250 1865 T C 0.461 175.140 174.700 -0.036 0.000 1.041 1865 T CA 0.345 62.425 62.100 -0.033 0.000 1.010 1865 T CB 0.180 69.032 68.868 -0.028 0.000 1.003 1865 T HN 0.622 nan 8.240 nan 0.000 0.499 1866 D N -0.682 119.694 120.400 -0.040 0.000 2.706 1866 D HA 0.506 5.147 4.640 0.001 0.000 0.225 1866 D C -1.864 174.408 176.300 -0.047 0.000 1.241 1866 D CA -0.206 53.769 54.000 -0.041 0.000 0.784 1866 D CB 2.012 42.792 40.800 -0.034 0.000 1.521 1866 D HN -0.031 nan 8.370 nan 0.000 0.461 1867 V N 2.978 122.862 119.914 -0.050 0.000 2.623 1867 V HA 0.548 4.669 4.120 0.001 0.000 0.304 1867 V C -0.413 175.653 176.094 -0.046 0.000 1.054 1867 V CA -0.899 61.370 62.300 -0.051 0.000 0.882 1867 V CB 1.908 33.694 31.823 -0.060 0.000 1.002 1867 V HN 0.367 nan 8.190 nan 0.000 0.424 1868 K N 2.595 122.970 120.400 -0.041 0.000 2.156 1868 K HA 0.844 5.165 4.320 0.001 0.000 0.254 1868 K C -0.961 175.616 176.600 -0.037 0.000 0.950 1868 K CA -0.702 55.563 56.287 -0.037 0.000 0.849 1868 K CB 2.896 35.377 32.500 -0.031 0.000 1.100 1868 K HN 0.452 nan 8.250 nan 0.000 0.434 1869 V N -0.118 119.775 119.914 -0.036 0.000 3.049 1869 V HA 0.587 4.707 4.120 0.001 0.000 0.309 1869 V C -1.296 174.780 176.094 -0.030 0.000 1.148 1869 V CA -0.440 61.839 62.300 -0.035 0.000 0.990 1869 V CB 2.411 34.211 31.823 -0.038 0.000 1.039 1869 V HN 0.855 nan 8.190 nan 0.000 0.430 1870 S N 4.591 120.273 115.700 -0.029 0.000 2.549 1870 S HA 0.819 5.290 4.470 0.001 0.000 0.280 1870 S C -1.316 173.260 174.600 -0.040 0.000 1.109 1870 S CA -0.561 57.622 58.200 -0.029 0.000 0.905 1870 S CB 1.448 64.634 63.200 -0.024 0.000 1.081 1870 S HN 0.610 nan 8.310 nan 0.000 0.477 1871 I N 2.252 122.791 120.570 -0.052 0.000 2.689 1871 I HA 0.624 4.795 4.170 0.001 0.000 0.299 1871 I C -0.346 175.668 176.117 -0.173 0.000 1.059 1871 I CA -0.545 60.690 61.300 -0.108 0.000 1.055 1871 I CB 2.311 40.257 38.000 -0.090 0.000 1.243 1871 I HN 0.560 nan 8.210 nan 0.000 0.425 1872 S N 2.929 118.454 115.700 -0.292 0.000 2.541 1872 S HA 0.691 5.162 4.470 0.001 0.000 0.271 1872 S C -1.541 172.795 174.600 -0.439 0.000 1.133 1872 S CA -0.571 57.460 58.200 -0.282 0.000 0.876 1872 S CB 1.065 64.211 63.200 -0.090 0.000 1.105 1872 S HN 0.650 nan 8.310 nan 0.000 0.470 1873 H N 1.130 120.232 119.070 0.053 0.000 2.821 1873 H HA 0.728 5.285 4.556 0.001 0.000 0.373 1873 H C -0.952 174.402 175.328 0.043 0.000 1.165 1873 H CA -0.821 55.260 56.048 0.055 0.000 1.154 1873 H CB 1.306 31.104 29.762 0.061 0.000 1.765 1873 H HN 0.666 nan 8.280 nan 0.000 0.549 1874 D N -0.643 119.857 120.400 0.166 0.000 2.732 1874 D HA 0.158 4.799 4.640 0.001 0.000 0.292 1874 D C 0.194 176.549 176.300 0.091 0.000 1.135 1874 D CA -0.722 53.343 54.000 0.108 0.000 1.071 1874 D CB 0.367 41.210 40.800 0.071 0.000 1.457 1874 D HN 0.326 nan 8.370 nan 0.000 0.547 1875 D N -0.733 119.703 120.400 0.060 0.000 2.203 1875 D HA -0.106 4.535 4.640 0.001 0.000 0.199 1875 D C 1.654 177.984 176.300 0.050 0.000 0.997 1875 D CA 1.322 55.349 54.000 0.046 0.000 0.863 1875 D CB 0.040 40.859 40.800 0.032 0.000 0.928 1875 D HN 0.368 nan 8.370 nan 0.000 0.458 1876 L N -1.039 120.216 121.223 0.054 0.000 2.408 1876 L HA 0.160 4.500 4.340 0.001 0.000 0.215 1876 L C 0.839 177.747 176.870 0.063 0.000 1.081 1876 L CA 0.085 54.955 54.840 0.050 0.000 0.840 1876 L CB 0.043 42.127 42.059 0.041 0.000 1.002 1876 L HN 0.067 nan 8.230 nan 0.000 0.468 1877 Q N -0.859 118.990 119.800 0.082 0.000 2.687 1877 Q HA 0.709 5.049 4.340 0.001 0.000 0.295 1877 Q C -1.710 174.362 176.000 0.120 0.000 0.920 1877 Q CA -0.919 54.941 55.803 0.094 0.000 0.766 1877 Q CB 2.196 30.978 28.738 0.073 0.000 1.467 1877 Q HN -0.085 nan 8.270 nan 0.000 0.415 1878 A N 0.616 123.512 122.820 0.126 0.000 2.355 1878 A HA 0.867 5.188 4.320 0.001 0.000 0.324 1878 A C -1.248 176.370 177.584 0.055 0.000 1.117 1878 A CA -0.659 51.437 52.037 0.098 0.000 0.785 1878 A CB 2.215 21.327 19.000 0.186 0.000 1.254 1878 A HN 0.728 nan 8.150 nan 0.000 0.453 1879 V N 0.386 120.292 119.914 -0.013 0.000 2.971 1879 V HA 0.868 4.989 4.120 0.001 0.000 0.309 1879 V C -0.590 175.484 176.094 -0.034 0.000 1.130 1879 V CA 0.225 62.523 62.300 -0.002 0.000 0.964 1879 V CB 1.912 33.735 31.823 -0.001 0.000 1.029 1879 V HN 1.965 nan 8.190 nan 0.000 0.427 1880 A N 4.715 127.527 122.820 -0.013 0.000 2.475 1880 A HA 0.935 5.255 4.320 0.001 0.000 0.301 1880 A C -1.628 175.945 177.584 -0.019 0.000 1.059 1880 A CA -0.569 51.454 52.037 -0.024 0.000 0.710 1880 A CB 2.267 21.257 19.000 -0.017 0.000 1.288 1880 A HN 1.199 nan 8.150 nan 0.000 0.408 1881 V N 0.743 120.642 119.914 -0.024 0.000 2.638 1881 V HA 0.774 4.895 4.120 0.001 0.000 0.306 1881 V C 0.173 176.251 176.094 -0.027 0.000 1.052 1881 V CA -0.155 62.132 62.300 -0.022 0.000 0.885 1881 V CB 1.548 33.359 31.823 -0.019 0.000 0.999 1881 V HN 1.477 nan 8.190 nan 0.000 0.424 1882 A N 4.047 126.848 122.820 -0.031 0.000 2.374 1882 A HA 0.982 5.303 4.320 0.001 0.000 0.317 1882 A C -0.733 176.828 177.584 -0.039 0.000 1.094 1882 A CA -0.646 51.368 52.037 -0.037 0.000 0.765 1882 A CB 2.052 21.026 19.000 -0.044 0.000 1.268 1882 A HN 1.586 nan 8.150 nan 0.000 0.438 1883 V N 0.179 120.069 119.914 -0.040 0.000 2.638 1883 V HA 0.879 5.000 4.120 0.001 0.000 0.306 1883 V C -0.211 175.856 176.094 -0.045 0.000 1.052 1883 V CA -0.140 62.135 62.300 -0.041 0.000 0.885 1883 V CB 1.053 32.857 31.823 -0.033 0.000 0.999 1883 V HN 1.342 nan 8.190 nan 0.000 0.424 1884 S N 2.778 118.448 115.700 -0.051 0.000 2.578 1884 S HA 0.856 5.327 4.470 0.001 0.000 0.301 1884 S C -0.203 174.369 174.600 -0.046 0.000 1.091 1884 S CA -0.626 57.542 58.200 -0.053 0.000 1.032 1884 S CB 1.921 65.080 63.200 -0.068 0.000 1.064 1884 S HN 0.963 nan 8.310 nan 0.000 0.508 1885 T N 2.213 116.742 114.554 -0.043 0.000 2.863 1885 T HA 0.557 4.908 4.350 0.001 0.000 0.285 1885 T C -0.504 174.174 174.700 -0.037 0.000 1.009 1885 T CA -0.843 61.235 62.100 -0.036 0.000 0.989 1885 T CB 1.377 70.227 68.868 -0.031 0.000 1.004 1885 T HN 0.627 nan 8.240 nan 0.000 0.455 1886 K N 0.000 120.380 120.400 -0.033 0.000 2.780 1886 K HA 0.000 4.321 4.320 0.001 0.000 0.191 1886 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 1886 K CB 0.000 32.480 32.500 -0.034 0.000 1.064 1886 K HN 0.000 nan 8.250 nan 0.000 0.543