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_C 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 3.959 3.960 -0.001 0.000 0.244 1767 G C 0.000 174.872 174.900 -0.046 0.000 0.946 1767 G CA 0.000 45.077 45.100 -0.038 0.000 0.502 1768 G N -1.893 106.877 108.800 -0.050 0.000 2.702 1768 G HA2 0.698 4.658 3.960 -0.001 0.000 0.296 1768 G HA3 0.698 4.658 3.960 -0.001 0.000 0.296 1768 G C -1.940 172.926 174.900 -0.056 0.000 1.463 1768 G CA 0.172 45.235 45.100 -0.060 0.000 0.890 1768 G HN 1.687 nan 8.290 nan 0.000 0.534 1769 V N 0.011 119.892 119.914 -0.055 0.000 2.876 1769 V HA 1.001 5.120 4.120 -0.001 0.000 0.312 1769 V C 0.020 176.086 176.094 -0.047 0.000 1.085 1769 V CA 0.283 62.556 62.300 -0.045 0.000 0.945 1769 V CB 2.226 34.029 31.823 -0.032 0.000 1.017 1769 V HN 1.710 nan 8.190 nan 0.000 0.428 1770 G N 2.896 111.673 108.800 -0.040 0.000 2.682 1770 G HA2 0.660 4.620 3.960 -0.001 0.000 0.300 1770 G HA3 0.660 4.620 3.960 -0.001 0.000 0.300 1770 G C -1.985 172.905 174.900 -0.016 0.000 1.391 1770 G CA -0.381 44.701 45.100 -0.030 0.000 0.990 1770 G HN 1.137 nan 8.290 nan 0.000 0.501 1771 V N 0.759 120.671 119.914 -0.003 0.000 2.841 1771 V HA 0.831 4.950 4.120 -0.001 0.000 0.310 1771 V C -1.833 174.270 176.094 0.015 0.000 1.090 1771 V CA -0.732 61.570 62.300 0.003 0.000 0.930 1771 V CB 2.476 34.301 31.823 0.004 0.000 1.014 1771 V HN 0.910 nan 8.190 nan 0.000 0.425 1772 D N 2.909 123.320 120.400 0.019 0.000 2.947 1772 D HA 0.592 5.232 4.640 -0.001 0.000 0.224 1772 D C -1.856 174.477 176.300 0.055 0.000 1.230 1772 D CA -0.186 53.836 54.000 0.038 0.000 0.871 1772 D CB 2.437 43.252 40.800 0.024 0.000 1.671 1772 D HN 0.527 nan 8.370 nan 0.000 0.507 1773 V N 2.929 122.887 119.914 0.074 0.000 2.604 1773 V HA 0.667 4.786 4.120 -0.001 0.000 0.305 1773 V C -1.354 174.813 176.094 0.122 0.000 1.043 1773 V CA -0.285 62.065 62.300 0.084 0.000 0.888 1773 V CB 1.748 33.607 31.823 0.061 0.000 0.995 1773 V HN 0.556 nan 8.190 nan 0.000 0.429 1774 E N 4.633 124.920 120.200 0.145 0.000 2.293 1774 E HA 0.406 4.756 4.350 -0.001 0.000 0.270 1774 E C -1.371 175.306 176.600 0.129 0.000 0.879 1774 E CA -0.853 55.650 56.400 0.171 0.000 0.756 1774 E CB 2.375 32.243 29.700 0.280 0.000 1.208 1774 E HN 0.479 nan 8.360 nan 0.000 0.428 1775 L N 3.138 124.417 121.223 0.094 0.000 2.453 1775 L HA 0.011 4.350 4.340 -0.001 0.000 0.272 1775 L C 1.735 178.651 176.870 0.078 0.000 1.182 1775 L CA 0.254 55.136 54.840 0.069 0.000 0.858 1775 L CB 0.093 42.174 42.059 0.037 0.000 1.120 1775 L HN 0.609 nan 8.230 nan 0.000 0.474 1776 I N 1.761 122.379 120.570 0.081 0.000 2.264 1776 I HA -0.250 3.920 4.170 -0.001 0.000 0.248 1776 I C 2.114 178.259 176.117 0.046 0.000 1.111 1776 I CA 1.768 63.120 61.300 0.087 0.000 1.382 1776 I CB -1.427 36.619 38.000 0.077 0.000 1.060 1776 I HN 0.836 nan 8.210 nan 0.000 0.418 1777 T N -1.669 112.896 114.554 0.018 0.000 3.163 1777 T HA -0.041 4.309 4.350 -0.001 0.000 0.260 1777 T C 1.794 176.461 174.700 -0.054 0.000 1.156 1777 T CA 0.870 62.961 62.100 -0.016 0.000 1.072 1777 T CB -0.564 68.293 68.868 -0.018 0.000 0.937 1777 T HN 0.444 nan 8.240 nan 0.000 0.528 1778 S N 0.863 116.532 115.700 -0.052 0.000 2.453 1778 S HA 0.157 4.626 4.470 -0.001 0.000 0.231 1778 S C 0.837 175.301 174.600 -0.227 0.000 1.005 1778 S CA -0.219 57.907 58.200 -0.123 0.000 0.949 1778 S CB -0.466 62.684 63.200 -0.082 0.000 0.774 1778 S HN 0.471 nan 8.310 nan 0.000 0.510 1779 I N 3.551 124.036 120.570 -0.143 0.000 2.304 1779 I HA 0.325 4.494 4.170 -0.001 0.000 0.291 1779 I C -0.215 175.807 176.117 -0.157 0.000 1.018 1779 I CA -0.362 60.837 61.300 -0.167 0.000 1.260 1779 I CB 0.771 38.779 38.000 0.013 0.000 1.390 1779 I HN 0.213 nan 8.210 nan 0.000 0.475 1780 N N 6.672 125.231 118.700 -0.234 0.000 2.500 1780 N HA 0.133 4.873 4.740 -0.001 0.000 0.236 1780 N C 0.749 176.166 175.510 -0.156 0.000 1.022 1780 N CA -0.217 52.730 53.050 -0.171 0.000 0.935 1780 N CB 1.386 39.762 38.487 -0.185 0.000 1.147 1780 N HN 0.341 nan 8.380 nan 0.000 0.512 1781 V N 2.797 122.626 119.914 -0.141 0.000 2.720 1781 V HA -0.144 3.975 4.120 -0.001 0.000 0.256 1781 V C 1.648 177.661 176.094 -0.135 0.000 1.082 1781 V CA 1.340 63.527 62.300 -0.188 0.000 1.101 1781 V CB -0.406 31.368 31.823 -0.082 0.000 0.693 1781 V HN 0.551 nan 8.190 nan 0.000 0.479 1782 E N -0.004 120.143 120.200 -0.089 0.000 2.274 1782 E HA -0.061 4.288 4.350 -0.001 0.000 0.194 1782 E C 1.320 177.888 176.600 -0.053 0.000 0.996 1782 E CA 0.218 56.582 56.400 -0.061 0.000 0.840 1782 E CB -0.454 29.216 29.700 -0.050 0.000 0.772 1782 E HN 0.484 nan 8.360 nan 0.000 0.491 1783 N N 1.764 120.429 118.700 -0.058 0.000 2.819 1783 N HA -0.043 4.696 4.740 -0.001 0.000 0.284 1783 N C -0.194 175.326 175.510 0.018 0.000 1.196 1783 N CA 0.080 53.120 53.050 -0.018 0.000 1.114 1783 N CB 0.099 38.568 38.487 -0.029 0.000 1.437 1783 N HN -0.072 nan 8.380 nan 0.000 0.518 1784 D N 0.621 121.020 120.400 -0.003 0.000 2.182 1784 D HA -0.134 4.505 4.640 -0.001 0.000 0.201 1784 D C 1.163 177.478 176.300 0.025 0.000 0.986 1784 D CA 1.379 55.377 54.000 -0.002 0.000 0.847 1784 D CB 0.130 40.929 40.800 -0.002 0.000 0.942 1784 D HN 0.458 nan 8.370 nan 0.000 0.467 1785 T N 0.361 114.942 114.554 0.045 0.000 2.708 1785 T HA -0.149 4.200 4.350 -0.001 0.000 0.266 1785 T C 1.708 176.460 174.700 0.086 0.000 1.037 1785 T CA 0.747 62.881 62.100 0.056 0.000 1.146 1785 T CB -0.466 68.435 68.868 0.055 0.000 0.865 1785 T HN 0.152 nan 8.240 nan 0.000 0.435 1786 F N 1.956 121.890 119.950 -0.027 0.000 2.102 1786 F HA -0.085 4.441 4.527 -0.001 0.000 0.298 1786 F C 1.916 177.750 175.800 0.058 0.000 1.105 1786 F CA 0.967 58.955 58.000 -0.021 0.000 1.239 1786 F CB -0.375 38.570 39.000 -0.090 0.000 0.991 1786 F HN -0.002 nan 8.300 nan 0.000 0.474 1787 I N 0.856 121.416 120.570 -0.017 0.000 2.142 1787 I HA -0.258 3.911 4.170 -0.001 0.000 0.240 1787 I C 2.547 178.715 176.117 0.085 0.000 1.078 1787 I CA 1.667 62.942 61.300 -0.042 0.000 1.343 1787 I CB -1.571 36.301 38.000 -0.213 0.000 1.046 1787 I HN 0.305 nan 8.210 nan 0.000 0.405 1788 E N 1.435 121.656 120.200 0.034 0.000 2.153 1788 E HA -0.241 4.108 4.350 -0.001 0.000 0.194 1788 E C 2.307 178.926 176.600 0.031 0.000 0.988 1788 E CA 1.126 57.558 56.400 0.053 0.000 0.811 1788 E CB -0.087 29.633 29.700 0.033 0.000 0.746 1788 E HN 0.382 nan 8.360 nan 0.000 0.466 1789 R N -0.342 120.146 120.500 -0.020 0.000 2.153 1789 R HA 0.037 4.377 4.340 -0.001 0.000 0.218 1789 R C 1.535 177.783 176.300 -0.086 0.000 1.072 1789 R CA 1.076 57.150 56.100 -0.043 0.000 0.990 1789 R CB 0.176 30.450 30.300 -0.043 0.000 0.889 1789 R HN 0.137 nan 8.270 nan 0.000 0.452 1790 N N -1.323 117.280 118.700 -0.161 0.000 2.257 1790 N HA 0.060 4.800 4.740 -0.001 0.000 0.200 1790 N C -0.851 174.406 175.510 -0.421 0.000 1.163 1790 N CA 0.299 53.163 53.050 -0.309 0.000 0.891 1790 N CB 0.880 39.057 38.487 -0.516 0.000 1.067 1790 N HN -0.060 nan 8.380 nan 0.000 0.497 1791 F N 1.073 121.027 119.950 0.006 0.000 2.520 1791 F HA 0.263 4.790 4.527 -0.000 0.000 0.322 1791 F C 0.933 176.780 175.800 0.079 0.000 1.103 1791 F CA -1.105 56.953 58.000 0.097 0.000 0.926 1791 F CB 1.360 40.487 39.000 0.211 0.000 1.154 1791 F HN -0.238 nan 8.300 nan 0.000 0.453 1792 T N -0.345 114.354 114.554 0.242 0.000 2.860 1792 T HA 0.176 4.525 4.350 -0.001 0.000 0.299 1792 T C -2.023 172.780 174.700 0.173 0.000 1.045 1792 T CA -1.472 60.722 62.100 0.157 0.000 1.071 1792 T CB 1.121 70.059 68.868 0.117 0.000 0.985 1792 T HN 0.296 nan 8.240 nan 0.000 0.537 1793 P HA -0.122 nan 4.420 nan 0.000 0.217 1793 P C 1.497 178.862 177.300 0.108 0.000 1.148 1793 P CA 1.154 64.316 63.100 0.102 0.000 0.828 1793 P CB 0.004 31.742 31.700 0.063 0.000 0.783 1794 Q N -0.392 119.470 119.800 0.103 0.000 2.079 1794 Q HA -0.139 4.201 4.340 -0.001 0.000 0.200 1794 Q C 2.093 178.172 176.000 0.132 0.000 0.974 1794 Q CA 1.432 57.295 55.803 0.101 0.000 0.840 1794 Q CB -0.802 27.985 28.738 0.081 0.000 0.898 1794 Q HN 0.400 nan 8.270 nan 0.000 0.430 1795 E N 0.181 120.481 120.200 0.167 0.000 2.072 1795 E HA -0.133 4.217 4.350 -0.001 0.000 0.191 1795 E C 1.912 178.602 176.600 0.150 0.000 0.985 1795 E CA 0.909 57.431 56.400 0.204 0.000 0.801 1795 E CB -0.127 29.787 29.700 0.356 0.000 0.750 1795 E HN 0.327 nan 8.360 nan 0.000 0.452 1796 I N 1.166 121.853 120.570 0.195 0.000 2.226 1796 I HA -0.276 3.894 4.170 -0.001 0.000 0.245 1796 I C 2.639 178.794 176.117 0.063 0.000 1.100 1796 I CA 1.180 62.589 61.300 0.182 0.000 1.374 1796 I CB -0.193 37.947 38.000 0.233 0.000 1.057 1796 I HN 0.162 nan 8.210 nan 0.000 0.413 1797 E N 0.453 120.699 120.200 0.077 0.000 2.072 1797 E HA -0.283 4.067 4.350 -0.001 0.000 0.191 1797 E C 2.271 178.874 176.600 0.005 0.000 0.985 1797 E CA 1.301 57.726 56.400 0.043 0.000 0.801 1797 E CB -0.183 29.553 29.700 0.060 0.000 0.750 1797 E HN 0.490 nan 8.360 nan 0.000 0.452 1798 Y N 0.852 121.107 120.300 -0.075 0.000 2.089 1798 Y HA -0.303 4.247 4.550 -0.000 0.000 0.282 1798 Y C 2.436 178.219 175.900 -0.196 0.000 1.139 1798 Y CA 2.061 60.100 58.100 -0.100 0.000 1.123 1798 Y CB -0.617 37.803 38.460 -0.068 0.000 0.980 1798 Y HN 0.181 nan 8.280 nan 0.000 0.493 1799 C N -0.248 118.918 119.300 -0.222 0.000 2.413 1799 C HA -0.171 4.289 4.460 -0.001 0.000 0.277 1799 C C 2.834 177.512 174.990 -0.520 0.000 1.265 1799 C CA 1.568 60.233 59.018 -0.587 0.000 1.752 1799 C CB -1.427 25.437 27.740 -1.461 0.000 1.998 1799 C HN 0.625 nan 8.230 nan 0.000 0.489 1800 S N 0.634 116.127 115.700 -0.344 0.000 2.474 1800 S HA -0.003 4.467 4.470 -0.001 0.000 0.235 1800 S C 1.774 176.286 174.600 -0.147 0.000 0.997 1800 S CA 1.084 59.206 58.200 -0.131 0.000 0.949 1800 S CB -0.203 62.992 63.200 -0.008 0.000 0.766 1800 S HN 0.755 nan 8.310 nan 0.000 0.517 1801 A N 0.297 122.979 122.820 -0.230 0.000 2.348 1801 A HA 0.246 4.566 4.320 -0.001 0.000 0.224 1801 A C 0.764 178.190 177.584 -0.263 0.000 1.227 1801 A CA -0.153 51.755 52.037 -0.215 0.000 0.885 1801 A CB 0.191 19.067 19.000 -0.206 0.000 0.933 1801 A HN 0.236 nan 8.150 nan 0.000 0.506 1802 Q N -0.104 119.502 119.800 -0.323 0.000 2.312 1802 Q HA 0.266 4.605 4.340 -0.001 0.000 0.236 1802 Q C -1.634 174.262 176.000 -0.174 0.000 0.965 1802 Q CA -2.109 53.521 55.803 -0.289 0.000 0.894 1802 Q CB 0.044 28.584 28.738 -0.330 0.000 1.225 1802 Q HN 0.081 nan 8.270 nan 0.000 0.478 1803 P HA -0.100 nan 4.420 nan 0.000 0.215 1803 P C 0.138 177.387 177.300 -0.084 0.000 1.157 1803 P CA 1.232 64.276 63.100 -0.093 0.000 0.868 1803 P CB 0.314 31.968 31.700 -0.077 0.000 0.788 1804 S N -1.051 114.588 115.700 -0.102 0.000 2.532 1804 S HA 0.251 4.721 4.470 -0.001 0.000 0.318 1804 S C 0.972 175.519 174.600 -0.088 0.000 1.083 1804 S CA -0.657 57.494 58.200 -0.082 0.000 1.131 1804 S CB 0.082 63.233 63.200 -0.082 0.000 0.973 1804 S HN -0.274 nan 8.310 nan 0.000 0.468 1805 V N 5.350 125.234 119.914 -0.050 0.000 2.358 1805 V HA -0.160 3.960 4.120 -0.001 0.000 0.246 1805 V C 2.693 178.842 176.094 0.092 0.000 1.047 1805 V CA 2.143 64.429 62.300 -0.023 0.000 1.035 1805 V CB -0.715 31.131 31.823 0.039 0.000 0.658 1805 V HN 0.899 nan 8.190 nan 0.000 0.452 1806 Q N -0.357 119.504 119.800 0.102 0.000 2.084 1806 Q HA -0.216 4.124 4.340 -0.001 0.000 0.202 1806 Q C 2.485 178.567 176.000 0.136 0.000 0.978 1806 Q CA 1.980 57.870 55.803 0.144 0.000 0.844 1806 Q CB -0.197 28.582 28.738 0.068 0.000 0.898 1806 Q HN 0.588 nan 8.270 nan 0.000 0.426 1807 S N -0.680 115.047 115.700 0.045 0.000 2.383 1807 S HA -0.133 4.336 4.470 -0.001 0.000 0.227 1807 S C 1.988 176.588 174.600 -0.001 0.000 1.026 1807 S CA 1.432 59.640 58.200 0.012 0.000 0.981 1807 S CB -0.308 62.825 63.200 -0.113 0.000 0.818 1807 S HN 0.459 nan 8.310 nan 0.000 0.472 1808 S N -0.252 115.407 115.700 -0.068 0.000 2.355 1808 S HA -0.019 4.450 4.470 -0.001 0.000 0.222 1808 S C 1.514 176.169 174.600 0.093 0.000 1.031 1808 S CA 1.231 59.408 58.200 -0.038 0.000 0.993 1808 S CB -0.580 62.523 63.200 -0.162 0.000 0.859 1808 S HN 0.589 nan 8.310 nan 0.000 0.453 1809 F N 1.992 121.990 119.950 0.080 0.000 2.134 1809 F HA 0.012 4.538 4.527 -0.001 0.000 0.299 1809 F C 2.578 178.571 175.800 0.322 0.000 1.097 1809 F CA 0.912 58.959 58.000 0.078 0.000 1.264 1809 F CB -0.991 37.939 39.000 -0.117 0.000 1.001 1809 F HN 0.264 nan 8.300 nan 0.000 0.479 1810 A N 0.036 123.127 122.820 0.451 0.000 1.902 1810 A HA -0.079 4.241 4.320 -0.001 0.000 0.217 1810 A C 2.576 180.435 177.584 0.459 0.000 1.181 1810 A CA 1.814 54.108 52.037 0.428 0.000 0.623 1810 A CB -1.588 17.589 19.000 0.295 0.000 0.818 1810 A HN 0.408 nan 8.150 nan 0.000 0.443 1811 G N -1.232 107.838 108.800 0.450 0.000 2.402 1811 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.216 1811 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.216 1811 G C 1.562 176.653 174.900 0.320 0.000 1.162 1811 G CA 1.599 46.924 45.100 0.375 0.000 0.777 1811 G HN 0.431 nan 8.290 nan 0.000 0.539 1812 T N -0.151 114.643 114.554 0.401 0.000 2.746 1812 T HA -0.138 4.211 4.350 -0.001 0.000 0.267 1812 T C 1.799 176.749 174.700 0.416 0.000 1.039 1812 T CA 0.986 63.321 62.100 0.392 0.000 1.142 1812 T CB -0.250 68.925 68.868 0.512 0.000 0.866 1812 T HN 0.519 nan 8.240 nan 0.000 0.444 1813 W N 1.919 123.454 121.300 0.393 0.000 2.358 1813 W HA -0.164 4.495 4.660 -0.001 0.000 0.303 1813 W C 2.095 178.701 176.519 0.145 0.000 1.208 1813 W CA 1.245 58.742 57.345 0.253 0.000 1.274 1813 W CB -0.377 29.313 29.460 0.383 0.000 1.138 1813 W HN 0.232 nan 8.180 nan 0.000 0.515 1814 S N 0.921 116.764 115.700 0.238 0.000 2.382 1814 S HA -0.141 4.329 4.470 -0.001 0.000 0.228 1814 S C 2.096 176.682 174.600 -0.023 0.000 1.027 1814 S CA 1.531 59.781 58.200 0.083 0.000 0.991 1814 S CB -0.724 62.561 63.200 0.141 0.000 0.823 1814 S HN 0.361 nan 8.310 nan 0.000 0.469 1815 A N 1.906 124.733 122.820 0.011 0.000 1.902 1815 A HA -0.121 4.199 4.320 -0.001 0.000 0.217 1815 A C 2.047 179.582 177.584 -0.082 0.000 1.181 1815 A CA 1.463 53.487 52.037 -0.022 0.000 0.623 1815 A CB -0.439 18.566 19.000 0.009 0.000 0.818 1815 A HN 0.445 nan 8.150 nan 0.000 0.443 1816 K N -0.298 120.013 120.400 -0.148 0.000 2.032 1816 K HA -0.156 4.164 4.320 -0.001 0.000 0.209 1816 K C 1.999 178.452 176.600 -0.245 0.000 1.048 1816 K CA 1.529 57.674 56.287 -0.237 0.000 0.927 1816 K CB -0.157 32.100 32.500 -0.404 0.000 0.712 1816 K HN 0.451 nan 8.250 nan 0.000 0.441 1817 E N 0.507 120.500 120.200 -0.345 0.000 2.072 1817 E HA -0.160 4.190 4.350 -0.001 0.000 0.191 1817 E C 2.133 178.710 176.600 -0.038 0.000 0.985 1817 E CA 1.162 57.422 56.400 -0.233 0.000 0.801 1817 E CB -0.196 29.335 29.700 -0.282 0.000 0.750 1817 E HN 0.323 nan 8.360 nan 0.000 0.452 1818 A N 1.280 124.069 122.820 -0.052 0.000 1.877 1818 A HA -0.145 4.174 4.320 -0.001 0.000 0.216 1818 A C 2.649 180.221 177.584 -0.021 0.000 1.186 1818 A CA 1.517 53.541 52.037 -0.021 0.000 0.620 1818 A CB -0.819 18.166 19.000 -0.026 0.000 0.822 1818 A HN 0.123 nan 8.150 nan 0.000 0.443 1819 V N -1.010 118.886 119.914 -0.031 0.000 2.287 1819 V HA -0.280 3.839 4.120 -0.001 0.000 0.248 1819 V C 2.310 178.390 176.094 -0.024 0.000 1.053 1819 V CA 2.296 64.574 62.300 -0.037 0.000 1.027 1819 V CB -0.986 30.810 31.823 -0.045 0.000 0.646 1819 V HN 0.662 nan 8.190 nan 0.000 0.447 1820 F N 1.258 121.137 119.950 -0.120 0.000 2.126 1820 F HA -0.218 4.308 4.527 -0.001 0.000 0.299 1820 F C 2.353 178.106 175.800 -0.080 0.000 1.096 1820 F CA 1.977 59.913 58.000 -0.107 0.000 1.255 1820 F CB -0.295 38.626 39.000 -0.131 0.000 0.997 1820 F HN 0.023 nan 8.300 nan 0.000 0.479 1821 K N -0.001 120.345 120.400 -0.089 0.000 2.209 1821 K HA -0.131 4.189 4.320 -0.001 0.000 0.204 1821 K C 2.230 178.702 176.600 -0.213 0.000 1.048 1821 K CA 1.406 57.594 56.287 -0.166 0.000 0.940 1821 K CB -0.358 32.143 32.500 0.003 0.000 0.729 1821 K HN 0.435 nan 8.250 nan 0.000 0.451 1822 S N 0.679 116.280 115.700 -0.165 0.000 2.489 1822 S HA 0.015 4.485 4.470 -0.001 0.000 0.228 1822 S C 1.845 176.346 174.600 -0.166 0.000 0.995 1822 S CA 0.362 58.482 58.200 -0.134 0.000 0.934 1822 S CB -0.262 62.883 63.200 -0.091 0.000 0.771 1822 S HN 0.180 nan 8.310 nan 0.000 0.522 1823 L N 1.035 122.110 121.223 -0.246 0.000 2.217 1823 L HA 0.195 4.534 4.340 -0.001 0.000 0.211 1823 L C 1.771 178.510 176.870 -0.218 0.000 1.107 1823 L CA 0.556 55.259 54.840 -0.228 0.000 0.783 1823 L CB -1.212 40.684 42.059 -0.272 0.000 0.919 1823 L HN 0.600 nan 8.230 nan 0.000 0.442 1824 G N 1.272 109.911 108.800 -0.268 0.000 2.324 1824 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.292 1824 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.292 1824 G C -0.088 174.699 174.900 -0.190 0.000 1.079 1824 G CA 0.305 45.286 45.100 -0.198 0.000 1.026 1824 G HN 0.310 nan 8.290 nan 0.000 0.506 1825 V N -3.903 115.844 119.914 -0.279 0.000 3.155 1825 V HA 0.864 4.984 4.120 -0.001 0.000 0.313 1825 V C 0.444 176.471 176.094 -0.112 0.000 1.162 1825 V CA -1.584 60.611 62.300 -0.174 0.000 1.048 1825 V CB 1.867 33.602 31.823 -0.148 0.000 1.092 1825 V HN 0.398 nan 8.190 nan 0.000 0.447 1826 K N 1.118 121.522 120.400 0.007 0.000 2.218 1826 K HA 0.435 4.754 4.320 -0.001 0.000 0.276 1826 K C 0.273 177.015 176.600 0.236 0.000 1.022 1826 K CA 0.016 56.356 56.287 0.088 0.000 0.946 1826 K CB 1.184 33.718 32.500 0.058 0.000 1.000 1826 K HN 1.005 nan 8.250 nan 0.000 0.468 1827 S N 3.562 119.440 115.700 0.297 0.000 2.549 1827 S HA 0.101 4.571 4.470 -0.001 0.000 0.279 1827 S C 1.146 175.801 174.600 0.093 0.000 1.321 1827 S CA -0.510 57.848 58.200 0.264 0.000 1.054 1827 S CB 0.343 63.636 63.200 0.154 0.000 0.899 1827 S HN 0.621 nan 8.310 nan 0.000 0.497 1828 L N 4.213 125.451 121.223 0.024 0.000 2.599 1828 L HA 0.303 4.643 4.340 -0.001 0.000 0.230 1828 L C 1.268 178.132 176.870 -0.010 0.000 1.141 1828 L CA 0.375 55.219 54.840 0.007 0.000 0.877 1828 L CB -1.068 40.988 42.059 -0.005 0.000 1.009 1828 L HN 0.974 nan 8.230 nan 0.000 0.447 1829 G N -1.725 107.059 108.800 -0.028 0.000 2.402 1829 G HA2 -0.006 3.953 3.960 -0.001 0.000 0.666 1829 G HA3 -0.006 3.953 3.960 -0.001 0.000 0.666 1829 G C 0.442 175.321 174.900 -0.035 0.000 1.402 1829 G CA -0.604 44.485 45.100 -0.018 0.000 0.920 1829 G HN 0.029 nan 8.290 nan 0.000 0.651 1830 G N -0.300 108.495 108.800 -0.009 0.000 2.485 1830 G HA2 0.212 4.172 3.960 -0.001 0.000 0.221 1830 G HA3 0.212 4.172 3.960 -0.001 0.000 0.221 1830 G C 1.595 176.515 174.900 0.034 0.000 1.115 1830 G CA 1.779 46.884 45.100 0.008 0.000 0.751 1830 G HN 1.850 nan 8.290 nan 0.000 0.567 1831 G N -0.326 108.491 108.800 0.029 0.000 3.088 1831 G HA2 0.463 4.422 3.960 -0.001 0.000 0.217 1831 G HA3 0.463 4.422 3.960 -0.001 0.000 0.217 1831 G C 0.664 175.591 174.900 0.045 0.000 1.159 1831 G CA 0.603 45.736 45.100 0.055 0.000 0.760 1831 G HN 0.637 nan 8.290 nan 0.000 0.550 1832 A N 0.632 123.451 122.820 -0.002 0.000 2.477 1832 A HA 0.683 5.003 4.320 -0.001 0.000 0.246 1832 A C 0.914 178.483 177.584 -0.025 0.000 1.078 1832 A CA 0.278 52.300 52.037 -0.025 0.000 0.770 1832 A CB 0.284 19.246 19.000 -0.064 0.000 1.011 1832 A HN 0.878 nan 8.150 nan 0.000 0.494 1833 A N 1.667 124.477 122.820 -0.018 0.000 2.425 1833 A HA 0.498 4.817 4.320 -0.001 0.000 0.242 1833 A C 0.465 177.996 177.584 -0.088 0.000 1.077 1833 A CA -0.126 51.894 52.037 -0.027 0.000 0.781 1833 A CB -0.022 18.961 19.000 -0.029 0.000 1.020 1833 A HN 0.970 nan 8.150 nan 0.000 0.494 1834 L N 1.268 122.411 121.223 -0.133 0.000 3.066 1834 L HA 0.208 4.547 4.340 -0.001 0.000 0.265 1834 L C 1.866 178.629 176.870 -0.178 0.000 1.232 1834 L CA 0.012 54.725 54.840 -0.212 0.000 1.031 1834 L CB -0.061 41.756 42.059 -0.404 0.000 1.379 1834 L HN 0.961 nan 8.230 nan 0.000 0.563 1835 K N 0.584 120.914 120.400 -0.117 0.000 2.209 1835 K HA -0.169 4.151 4.320 -0.001 0.000 0.204 1835 K C 1.021 177.622 176.600 0.002 0.000 1.048 1835 K CA 1.253 57.501 56.287 -0.066 0.000 0.940 1835 K CB 0.270 32.753 32.500 -0.028 0.000 0.729 1835 K HN 0.271 nan 8.250 nan 0.000 0.451 1836 D N 0.524 120.926 120.400 0.004 0.000 2.264 1836 D HA -0.055 4.585 4.640 -0.001 0.000 0.208 1836 D C 0.296 176.612 176.300 0.027 0.000 0.966 1836 D CA 0.833 54.868 54.000 0.058 0.000 0.864 1836 D CB 0.129 40.950 40.800 0.035 0.000 0.933 1836 D HN 0.250 nan 8.370 nan 0.000 0.499 1837 I N 1.464 122.016 120.570 -0.031 0.000 2.307 1837 I HA 0.131 4.300 4.170 -0.001 0.000 0.287 1837 I C 0.265 176.351 176.117 -0.051 0.000 1.054 1837 I CA -0.394 60.868 61.300 -0.063 0.000 1.218 1837 I CB 0.977 38.929 38.000 -0.080 0.000 1.398 1837 I HN -0.235 nan 8.210 nan 0.000 0.475 1838 E N 7.020 127.197 120.200 -0.038 0.000 2.175 1838 E HA 0.376 4.725 4.350 -0.001 0.000 0.278 1838 E C -0.869 175.724 176.600 -0.012 0.000 0.969 1838 E CA -0.819 55.593 56.400 0.020 0.000 0.796 1838 E CB 1.276 31.054 29.700 0.131 0.000 1.104 1838 E HN 0.378 nan 8.360 nan 0.000 0.395 1839 I N 5.903 126.477 120.570 0.007 0.000 2.312 1839 I HA 0.136 4.306 4.170 -0.001 0.000 0.291 1839 I C 0.047 176.133 176.117 -0.052 0.000 1.031 1839 I CA -0.644 60.642 61.300 -0.024 0.000 1.293 1839 I CB 0.542 38.539 38.000 -0.006 0.000 1.403 1839 I HN 0.295 nan 8.210 nan 0.000 0.484 1840 V N 6.591 126.463 119.914 -0.069 0.000 2.435 1840 V HA 0.784 4.904 4.120 -0.001 0.000 0.290 1840 V C -0.118 175.891 176.094 -0.141 0.000 1.030 1840 V CA -0.740 61.508 62.300 -0.087 0.000 0.881 1840 V CB 1.816 33.618 31.823 -0.035 0.000 0.983 1840 V HN 0.850 nan 8.190 nan 0.000 0.445 1841 R N 4.207 124.575 120.500 -0.221 0.000 2.604 1841 R HA 0.914 5.253 4.340 -0.001 0.000 0.281 1841 R C -0.722 175.509 176.300 -0.115 0.000 1.020 1841 R CA -0.013 55.965 56.100 -0.202 0.000 0.899 1841 R CB 1.418 31.523 30.300 -0.325 0.000 1.205 1841 R HN 1.318 nan 8.270 nan 0.000 0.450 1842 V N -1.495 118.403 119.914 -0.027 0.000 6.636 1842 V HA 0.180 4.299 4.120 -0.001 0.000 0.088 1842 V C 0.098 176.206 176.094 0.024 0.000 0.912 1842 V CA -0.508 61.806 62.300 0.023 0.000 0.944 1842 V CB -0.080 31.753 31.823 0.017 0.000 1.822 1842 V HN 0.590 nan 8.190 nan 0.000 0.580 1843 N N 2.110 120.821 118.700 0.018 0.000 2.678 1843 N HA 0.145 4.885 4.740 -0.001 0.000 0.223 1843 N C -0.266 175.248 175.510 0.005 0.000 1.455 1843 N CA 0.630 53.688 53.050 0.013 0.000 0.907 1843 N CB -0.615 37.880 38.487 0.012 0.000 1.239 1843 N HN 0.531 nan 8.380 nan 0.000 0.497 1844 K N -0.572 119.829 120.400 0.002 0.000 2.422 1844 K HA 0.289 4.608 4.320 -0.001 0.000 0.251 1844 K C 0.346 176.946 176.600 -0.000 0.000 0.933 1844 K CA -0.591 55.692 56.287 -0.006 0.000 0.798 1844 K CB 2.002 34.488 32.500 -0.023 0.000 1.238 1844 K HN -0.039 nan 8.250 nan 0.000 0.428 1845 N N 0.755 119.455 118.700 0.000 0.000 2.178 1845 N HA -0.013 4.726 4.740 -0.001 0.000 0.189 1845 N C 0.123 175.634 175.510 0.002 0.000 1.048 1845 N CA 0.365 53.419 53.050 0.006 0.000 0.855 1845 N CB 0.040 38.530 38.487 0.005 0.000 1.028 1845 N HN 0.531 nan 8.380 nan 0.000 0.441 1846 A N 1.660 124.476 122.820 -0.006 0.000 2.322 1846 A HA 0.380 4.700 4.320 -0.001 0.000 0.269 1846 A C -2.261 175.308 177.584 -0.026 0.000 1.094 1846 A CA -1.219 50.812 52.037 -0.011 0.000 0.807 1846 A CB -0.080 18.912 19.000 -0.013 0.000 1.047 1846 A HN 0.082 nan 8.150 nan 0.000 0.487 1847 P HA 0.373 nan 4.420 nan 0.000 0.267 1847 P C -0.442 176.828 177.300 -0.050 0.000 1.200 1847 P CA 0.210 63.275 63.100 -0.059 0.000 0.772 1847 P CB 0.762 32.428 31.700 -0.056 0.000 0.855 1848 A N 2.023 124.809 122.820 -0.057 0.000 2.430 1848 A HA 0.673 4.992 4.320 -0.001 0.000 0.300 1848 A C -0.963 176.588 177.584 -0.055 0.000 1.124 1848 A CA -0.680 51.327 52.037 -0.049 0.000 0.766 1848 A CB 1.299 20.274 19.000 -0.042 0.000 1.328 1848 A HN 0.307 nan 8.150 nan 0.000 0.424 1849 V N 0.930 120.809 119.914 -0.058 0.000 2.483 1849 V HA 0.487 4.606 4.120 -0.001 0.000 0.295 1849 V C -0.230 175.807 176.094 -0.095 0.000 1.035 1849 V CA -0.354 61.903 62.300 -0.072 0.000 0.896 1849 V CB 1.363 33.143 31.823 -0.071 0.000 0.986 1849 V HN 0.913 nan 8.190 nan 0.000 0.447 1850 E N 4.148 124.267 120.200 -0.136 0.000 2.244 1850 E HA 0.512 4.861 4.350 -0.001 0.000 0.260 1850 E C -1.382 174.962 176.600 -0.426 0.000 0.884 1850 E CA -0.541 55.714 56.400 -0.243 0.000 0.777 1850 E CB 2.113 31.690 29.700 -0.205 0.000 1.197 1850 E HN 0.542 nan 8.360 nan 0.000 0.416 1851 L N 3.418 124.411 121.223 -0.383 0.000 2.334 1851 L HA 0.486 4.825 4.340 -0.001 0.000 0.277 1851 L C -0.103 176.488 176.870 -0.465 0.000 1.075 1851 L CA -0.373 54.266 54.840 -0.335 0.000 0.804 1851 L CB 0.627 42.593 42.059 -0.155 0.000 1.174 1851 L HN 0.555 nan 8.230 nan 0.000 0.438 1852 H N 0.083 119.147 119.070 -0.010 0.000 2.908 1852 H HA 0.587 5.142 4.556 -0.001 0.000 0.350 1852 H C 0.624 175.949 175.328 -0.005 0.000 1.217 1852 H CA -0.013 56.030 56.048 -0.007 0.000 1.168 1852 H CB 1.588 31.347 29.762 -0.006 0.000 1.891 1852 H HN 0.741 nan 8.280 nan 0.000 0.566 1853 G N 0.774 109.660 108.800 0.144 0.000 2.672 1853 G HA2 -0.473 3.486 3.960 -0.001 0.000 0.324 1853 G HA3 -0.473 3.486 3.960 -0.001 0.000 0.324 1853 G C 1.028 175.956 174.900 0.046 0.000 1.286 1853 G CA 1.017 46.160 45.100 0.072 0.000 1.004 1853 G HN 0.671 nan 8.290 nan 0.000 0.548 1854 N N 1.134 119.856 118.700 0.036 0.000 2.166 1854 N HA 0.031 4.771 4.740 -0.001 0.000 0.186 1854 N C 2.582 178.110 175.510 0.030 0.000 1.019 1854 N CA 2.167 55.234 53.050 0.029 0.000 0.856 1854 N CB -0.811 37.692 38.487 0.027 0.000 0.993 1854 N HN 0.852 nan 8.380 nan 0.000 0.426 1855 A N 1.254 124.092 122.820 0.031 0.000 1.902 1855 A HA -0.181 4.138 4.320 -0.001 0.000 0.217 1855 A C 2.206 179.789 177.584 -0.001 0.000 1.181 1855 A CA 1.582 53.633 52.037 0.025 0.000 0.623 1855 A CB -0.476 18.532 19.000 0.013 0.000 0.818 1855 A HN 0.290 nan 8.150 nan 0.000 0.443 1856 K N -0.145 120.252 120.400 -0.004 0.000 2.026 1856 K HA -0.168 4.151 4.320 -0.001 0.000 0.208 1856 K C 2.072 178.667 176.600 -0.008 0.000 1.048 1856 K CA 1.699 57.976 56.287 -0.017 0.000 0.929 1856 K CB -0.190 32.307 32.500 -0.004 0.000 0.713 1856 K HN 0.450 nan 8.250 nan 0.000 0.439 1857 K N 0.099 120.502 120.400 0.004 0.000 2.009 1857 K HA -0.154 4.166 4.320 -0.001 0.000 0.210 1857 K C 2.209 178.808 176.600 -0.003 0.000 1.049 1857 K CA 1.485 57.773 56.287 0.003 0.000 0.929 1857 K CB -0.255 32.251 32.500 0.010 0.000 0.714 1857 K HN 0.212 nan 8.250 nan 0.000 0.440 1858 A N 1.496 124.317 122.820 0.002 0.000 1.908 1858 A HA -0.172 4.147 4.320 -0.001 0.000 0.218 1858 A C 2.373 179.941 177.584 -0.026 0.000 1.181 1858 A CA 2.024 54.059 52.037 -0.005 0.000 0.627 1858 A CB -0.766 18.242 19.000 0.013 0.000 0.818 1858 A HN 0.376 nan 8.150 nan 0.000 0.445 1859 A N -0.329 122.472 122.820 -0.031 0.000 1.858 1859 A HA -0.179 4.141 4.320 -0.001 0.000 0.216 1859 A C 1.931 179.491 177.584 -0.040 0.000 1.190 1859 A CA 1.715 53.724 52.037 -0.048 0.000 0.617 1859 A CB -0.614 18.355 19.000 -0.052 0.000 0.827 1859 A HN 0.615 nan 8.150 nan 0.000 0.443 1860 E N -0.737 119.445 120.200 -0.030 0.000 2.085 1860 E HA -0.231 4.119 4.350 -0.001 0.000 0.194 1860 E C 2.025 178.611 176.600 -0.022 0.000 0.994 1860 E CA 1.308 57.694 56.400 -0.024 0.000 0.801 1860 E CB -0.130 29.560 29.700 -0.017 0.000 0.743 1860 E HN 0.785 nan 8.360 nan 0.000 0.453 1861 E N -0.084 120.104 120.200 -0.020 0.000 2.204 1861 E HA -0.146 4.204 4.350 -0.001 0.000 0.195 1861 E C 1.473 178.058 176.600 -0.025 0.000 0.990 1861 E CA 0.838 57.227 56.400 -0.018 0.000 0.821 1861 E CB 0.056 29.748 29.700 -0.014 0.000 0.750 1861 E HN 0.220 nan 8.360 nan 0.000 0.477 1862 A N -0.453 122.347 122.820 -0.034 0.000 2.275 1862 A HA 0.318 4.637 4.320 -0.001 0.000 0.212 1862 A C 1.578 179.137 177.584 -0.040 0.000 1.201 1862 A CA 0.717 52.729 52.037 -0.043 0.000 0.843 1862 A CB -0.013 18.951 19.000 -0.061 0.000 0.873 1862 A HN 0.382 nan 8.150 nan 0.000 0.492 1863 G N -1.069 107.710 108.800 -0.035 0.000 2.143 1863 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.249 1863 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.249 1863 G C 0.218 175.096 174.900 -0.036 0.000 0.981 1863 G CA 0.153 45.234 45.100 -0.032 0.000 0.665 1863 G HN 0.754 nan 8.290 nan 0.000 0.528 1864 V N 1.607 121.495 119.914 -0.044 0.000 2.529 1864 V HA 0.384 4.503 4.120 -0.001 0.000 0.292 1864 V C 1.773 177.842 176.094 -0.041 0.000 1.028 1864 V CA 1.387 63.658 62.300 -0.048 0.000 1.074 1864 V CB 1.118 32.905 31.823 -0.060 0.000 0.958 1864 V HN 0.743 nan 8.190 nan 0.000 0.481 1865 T N -0.339 114.192 114.554 -0.038 0.000 2.990 1865 T HA 0.234 4.584 4.350 -0.001 0.000 0.250 1865 T C 0.152 174.831 174.700 -0.036 0.000 1.041 1865 T CA 0.086 62.166 62.100 -0.033 0.000 1.010 1865 T CB 0.347 69.198 68.868 -0.028 0.000 1.003 1865 T HN 0.595 nan 8.240 nan 0.000 0.499 1866 D N -0.303 120.073 120.400 -0.040 0.000 2.663 1866 D HA 0.513 5.153 4.640 -0.001 0.000 0.233 1866 D C -1.884 174.388 176.300 -0.047 0.000 1.240 1866 D CA -0.438 53.537 54.000 -0.042 0.000 0.774 1866 D CB 2.304 43.083 40.800 -0.034 0.000 1.443 1866 D HN 0.033 nan 8.370 nan 0.000 0.441 1867 V N 2.853 122.737 119.914 -0.050 0.000 2.686 1867 V HA 0.556 4.675 4.120 -0.001 0.000 0.306 1867 V C -0.477 175.589 176.094 -0.047 0.000 1.065 1867 V CA -0.898 61.371 62.300 -0.052 0.000 0.894 1867 V CB 1.935 33.722 31.823 -0.061 0.000 1.004 1867 V HN 0.369 nan 8.190 nan 0.000 0.424 1868 K N 2.646 123.021 120.400 -0.042 0.000 2.203 1868 K HA 0.837 5.156 4.320 -0.001 0.000 0.251 1868 K C -0.989 175.589 176.600 -0.037 0.000 0.944 1868 K CA -0.690 55.575 56.287 -0.037 0.000 0.829 1868 K CB 2.896 35.377 32.500 -0.031 0.000 1.125 1868 K HN 0.459 nan 8.250 nan 0.000 0.430 1869 V N 0.017 119.910 119.914 -0.035 0.000 3.007 1869 V HA 0.606 4.726 4.120 -0.001 0.000 0.311 1869 V C -1.239 174.837 176.094 -0.030 0.000 1.120 1869 V CA -0.443 61.837 62.300 -0.034 0.000 0.980 1869 V CB 2.383 34.184 31.823 -0.037 0.000 1.033 1869 V HN 0.852 nan 8.190 nan 0.000 0.429 1870 S N 4.612 120.295 115.700 -0.029 0.000 2.549 1870 S HA 0.812 5.281 4.470 -0.001 0.000 0.280 1870 S C -1.291 173.284 174.600 -0.040 0.000 1.109 1870 S CA -0.572 57.610 58.200 -0.029 0.000 0.905 1870 S CB 1.432 64.618 63.200 -0.025 0.000 1.081 1870 S HN 0.611 nan 8.310 nan 0.000 0.477 1871 I N 2.272 122.809 120.570 -0.054 0.000 2.608 1871 I HA 0.609 4.778 4.170 -0.001 0.000 0.295 1871 I C -0.338 175.669 176.117 -0.184 0.000 1.049 1871 I CA -0.542 60.691 61.300 -0.113 0.000 1.063 1871 I CB 2.308 40.251 38.000 -0.094 0.000 1.248 1871 I HN 0.555 nan 8.210 nan 0.000 0.424 1872 S N 3.031 118.555 115.700 -0.294 0.000 2.541 1872 S HA 0.669 5.138 4.470 -0.001 0.000 0.271 1872 S C -1.504 172.839 174.600 -0.429 0.000 1.133 1872 S CA -0.565 57.464 58.200 -0.286 0.000 0.876 1872 S CB 1.054 64.196 63.200 -0.096 0.000 1.105 1872 S HN 0.635 nan 8.310 nan 0.000 0.470 1873 H N 1.176 120.279 119.070 0.053 0.000 2.768 1873 H HA 0.624 5.179 4.556 -0.001 0.000 0.371 1873 H C -0.765 174.589 175.328 0.044 0.000 1.151 1873 H CA -0.836 55.246 56.048 0.056 0.000 1.165 1873 H CB 1.356 31.154 29.762 0.060 0.000 1.722 1873 H HN 0.687 nan 8.280 nan 0.000 0.543 1874 D N -0.553 119.944 120.400 0.162 0.000 2.712 1874 D HA 0.120 4.759 4.640 -0.001 0.000 0.252 1874 D C 0.348 176.708 176.300 0.101 0.000 1.123 1874 D CA -0.766 53.300 54.000 0.110 0.000 1.109 1874 D CB 0.169 41.011 40.800 0.071 0.000 1.313 1874 D HN 0.570 nan 8.370 nan 0.000 0.629 1875 D N -0.958 119.481 120.400 0.065 0.000 2.269 1875 D HA -0.075 4.564 4.640 -0.001 0.000 0.208 1875 D C 1.713 178.044 176.300 0.052 0.000 0.963 1875 D CA 0.468 54.498 54.000 0.050 0.000 0.864 1875 D CB 0.161 40.980 40.800 0.032 0.000 0.936 1875 D HN 0.196 nan 8.370 nan 0.000 0.505 1876 L N -1.104 120.152 121.223 0.055 0.000 2.221 1876 L HA 0.207 4.546 4.340 -0.001 0.000 0.202 1876 L C 0.330 177.240 176.870 0.065 0.000 1.074 1876 L CA 0.908 55.778 54.840 0.050 0.000 0.795 1876 L CB 0.215 42.298 42.059 0.040 0.000 0.960 1876 L HN 0.073 nan 8.230 nan 0.000 0.458 1877 Q N -1.420 118.428 119.800 0.081 0.000 2.495 1877 Q HA 0.647 4.986 4.340 -0.001 0.000 0.287 1877 Q C -1.291 174.784 176.000 0.124 0.000 1.078 1877 Q CA -0.643 55.217 55.803 0.094 0.000 0.793 1877 Q CB 2.707 31.489 28.738 0.072 0.000 1.459 1877 Q HN 0.196 nan 8.270 nan 0.000 0.422 1878 A N 0.694 123.596 122.820 0.136 0.000 2.380 1878 A HA 0.871 5.190 4.320 -0.001 0.000 0.315 1878 A C -1.463 176.161 177.584 0.066 0.000 1.101 1878 A CA -0.615 51.493 52.037 0.118 0.000 0.771 1878 A CB 1.889 21.022 19.000 0.222 0.000 1.287 1878 A HN 0.390 nan 8.150 nan 0.000 0.436 1879 V N 0.168 120.079 119.914 -0.005 0.000 2.971 1879 V HA 0.861 4.981 4.120 -0.001 0.000 0.309 1879 V C -0.614 175.462 176.094 -0.030 0.000 1.130 1879 V CA 0.235 62.537 62.300 0.003 0.000 0.964 1879 V CB 1.889 33.714 31.823 0.003 0.000 1.029 1879 V HN 1.995 nan 8.190 nan 0.000 0.427 1880 A N 4.736 127.551 122.820 -0.009 0.000 2.475 1880 A HA 0.942 5.262 4.320 -0.001 0.000 0.301 1880 A C -1.614 175.961 177.584 -0.016 0.000 1.059 1880 A CA -0.576 51.449 52.037 -0.021 0.000 0.710 1880 A CB 2.272 21.265 19.000 -0.013 0.000 1.288 1880 A HN 1.220 nan 8.150 nan 0.000 0.408 1881 V N 0.651 120.552 119.914 -0.022 0.000 2.638 1881 V HA 0.781 4.900 4.120 -0.001 0.000 0.306 1881 V C 0.151 176.229 176.094 -0.026 0.000 1.052 1881 V CA -0.162 62.126 62.300 -0.021 0.000 0.885 1881 V CB 1.567 33.379 31.823 -0.018 0.000 0.999 1881 V HN 1.489 nan 8.190 nan 0.000 0.424 1882 A N 3.959 126.762 122.820 -0.029 0.000 2.374 1882 A HA 0.983 5.303 4.320 -0.001 0.000 0.317 1882 A C -0.751 176.810 177.584 -0.039 0.000 1.094 1882 A CA -0.647 51.368 52.037 -0.036 0.000 0.765 1882 A CB 2.063 21.038 19.000 -0.042 0.000 1.268 1882 A HN 1.601 nan 8.150 nan 0.000 0.438 1883 V N 0.171 120.062 119.914 -0.040 0.000 2.638 1883 V HA 0.887 5.007 4.120 -0.001 0.000 0.306 1883 V C -0.216 175.850 176.094 -0.046 0.000 1.052 1883 V CA -0.146 62.129 62.300 -0.041 0.000 0.885 1883 V CB 1.085 32.889 31.823 -0.033 0.000 0.999 1883 V HN 1.352 nan 8.190 nan 0.000 0.424 1884 S N 2.713 118.382 115.700 -0.051 0.000 2.578 1884 S HA 0.854 5.324 4.470 -0.001 0.000 0.301 1884 S C -0.210 174.362 174.600 -0.047 0.000 1.091 1884 S CA -0.630 57.537 58.200 -0.055 0.000 1.032 1884 S CB 1.921 65.079 63.200 -0.070 0.000 1.064 1884 S HN 0.962 nan 8.310 nan 0.000 0.508 1885 T N 2.226 116.754 114.554 -0.044 0.000 2.863 1885 T HA 0.560 4.910 4.350 -0.001 0.000 0.285 1885 T C -0.479 174.198 174.700 -0.038 0.000 1.009 1885 T CA -0.848 61.230 62.100 -0.037 0.000 0.989 1885 T CB 1.358 70.207 68.868 -0.032 0.000 1.004 1885 T HN 0.625 nan 8.240 nan 0.000 0.455 1886 K N 0.000 120.380 120.400 -0.034 0.000 2.780 1886 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 1886 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 1886 K CB 0.000 32.479 32.500 -0.034 0.000 1.064 1886 K HN 0.000 nan 8.250 nan 0.000 0.543