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 1gl4_1_B DATA FIRST_RESID 1769 DATA SEQUENCE PIMVTVEEQR SQSVRPGADV TFIcTAKSKS PAYTLVWTRL HNGKLPSRAM DATA SEQUENCE DFNGILTIRN VQPSDAGTYV cTGSNMFAMD QGTATLHVQ 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 1769 P HA 0.000 nan 4.420 nan 0.000 0.216 1769 P C 0.000 177.321 177.300 0.035 0.000 1.155 1769 P CA 0.000 63.143 63.100 0.072 0.000 0.800 1769 P CB 0.000 31.800 31.700 0.167 0.000 0.726 1770 I N 0.291 120.856 120.570 -0.008 0.000 2.743 1770 I HA 0.512 4.682 4.170 -0.000 0.000 0.292 1770 I C -1.989 174.085 176.117 -0.070 0.000 1.343 1770 I CA -0.749 60.512 61.300 -0.065 0.000 1.038 1770 I CB 1.817 39.775 38.000 -0.069 0.000 1.311 1770 I HN -0.212 nan 8.210 nan 0.000 0.426 1771 M N 7.293 126.833 119.600 -0.100 0.000 2.204 1771 M HA 0.460 4.940 4.480 -0.000 0.000 0.293 1771 M C -1.214 175.029 176.300 -0.095 0.000 0.994 1771 M CA -0.779 54.472 55.300 -0.081 0.000 0.925 1771 M CB 2.090 34.651 32.600 -0.064 0.000 1.577 1771 M HN 0.192 nan 8.290 nan 0.000 0.439 1772 V N 2.125 121.989 119.914 -0.083 0.000 2.644 1772 V HA 0.574 4.694 4.120 -0.000 0.000 0.295 1772 V C 0.047 176.103 176.094 -0.063 0.000 1.053 1772 V CA -0.062 62.185 62.300 -0.088 0.000 0.987 1772 V CB 2.003 33.757 31.823 -0.114 0.000 1.006 1772 V HN 0.865 nan 8.190 nan 0.000 0.472 1773 T N 3.256 117.782 114.554 -0.048 0.000 2.937 1773 T HA 0.375 4.725 4.350 -0.000 0.000 0.297 1773 T C -0.637 174.076 174.700 0.020 0.000 0.991 1773 T CA -0.338 61.755 62.100 -0.012 0.000 0.990 1773 T CB 1.527 70.395 68.868 -0.000 0.000 0.991 1773 T HN 0.304 nan 8.240 nan 0.000 0.440 1774 V N 4.055 123.997 119.914 0.047 0.000 2.408 1774 V HA 0.208 4.328 4.120 -0.000 0.000 0.267 1774 V C 0.847 177.027 176.094 0.143 0.000 1.047 1774 V CA -0.547 61.835 62.300 0.136 0.000 0.937 1774 V CB 0.647 32.574 31.823 0.173 0.000 0.999 1774 V HN 0.825 nan 8.190 nan 0.000 0.472 1775 E N 2.563 122.861 120.200 0.164 0.000 2.418 1775 E HA 0.041 4.391 4.350 -0.000 0.000 0.261 1775 E C 0.184 176.862 176.600 0.129 0.000 1.070 1775 E CA -0.305 56.169 56.400 0.125 0.000 0.931 1775 E CB 0.544 30.312 29.700 0.113 0.000 0.954 1775 E HN 0.619 nan 8.360 nan 0.000 0.439 1776 E N 1.898 122.150 120.200 0.088 0.000 2.534 1776 E HA -0.171 4.179 4.350 -0.000 0.000 0.264 1776 E C -0.763 175.888 176.600 0.084 0.000 0.981 1776 E CA 0.839 57.286 56.400 0.078 0.000 0.948 1776 E CB 0.219 29.949 29.700 0.050 0.000 0.934 1776 E HN 0.336 nan 8.360 nan 0.000 0.459 1777 Q N 2.100 121.956 119.800 0.094 0.000 2.333 1777 Q HA -0.150 4.190 4.340 -0.000 0.000 0.280 1777 Q C 0.329 176.456 176.000 0.212 0.000 1.182 1777 Q CA 0.585 56.444 55.803 0.094 0.000 0.754 1777 Q CB -1.714 27.038 28.738 0.022 0.000 1.129 1777 Q HN 0.745 nan 8.270 nan 0.000 0.430 1778 R N -0.202 120.424 120.500 0.210 0.000 2.189 1778 R HA -0.004 4.336 4.340 -0.000 0.000 0.218 1778 R C 0.750 177.209 176.300 0.265 0.000 1.074 1778 R CA 1.308 57.558 56.100 0.250 0.000 0.991 1778 R CB 0.233 30.623 30.300 0.150 0.000 0.883 1778 R HN 0.390 nan 8.270 nan 0.000 0.457 1779 S N 0.542 116.375 115.700 0.221 0.000 2.596 1779 S HA 0.410 4.880 4.470 -0.000 0.000 0.318 1779 S C -0.702 174.012 174.600 0.191 0.000 1.097 1779 S CA -0.960 57.359 58.200 0.198 0.000 1.080 1779 S CB 2.177 65.443 63.200 0.111 0.000 0.991 1779 S HN 0.027 nan 8.310 nan 0.000 0.471 1780 Q N 1.391 121.338 119.800 0.246 0.000 2.413 1780 Q HA 0.707 5.047 4.340 -0.000 0.000 0.276 1780 Q C -1.221 174.866 176.000 0.146 0.000 1.099 1780 Q CA -0.849 55.033 55.803 0.130 0.000 0.814 1780 Q CB 2.408 31.145 28.738 -0.002 0.000 1.379 1780 Q HN 0.709 nan 8.270 nan 0.000 0.436 1781 S N 1.156 116.915 115.700 0.099 0.000 2.647 1781 S HA 0.723 5.193 4.470 -0.000 0.000 0.300 1781 S C -0.990 173.668 174.600 0.096 0.000 1.129 1781 S CA -0.520 57.779 58.200 0.165 0.000 1.029 1781 S CB 0.880 64.174 63.200 0.156 0.000 1.007 1781 S HN 0.482 nan 8.310 nan 0.000 0.484 1782 V N 2.839 122.803 119.914 0.084 0.000 3.160 1782 V HA 0.747 4.867 4.120 -0.000 0.000 0.310 1782 V C -0.695 175.412 176.094 0.022 0.000 1.181 1782 V CA -1.388 60.928 62.300 0.027 0.000 1.047 1782 V CB 1.621 33.434 31.823 -0.017 0.000 1.068 1782 V HN 0.850 nan 8.190 nan 0.000 0.441 1783 R N 0.842 121.345 120.500 0.005 0.000 2.573 1783 R HA 0.557 4.897 4.340 -0.000 0.000 0.272 1783 R C -2.628 173.664 176.300 -0.013 0.000 1.009 1783 R CA -1.807 54.292 56.100 -0.001 0.000 1.059 1783 R CB 0.890 31.191 30.300 0.002 0.000 1.112 1783 R HN 0.533 nan 8.270 nan 0.000 0.517 1784 P HA -0.044 nan 4.420 nan 0.000 0.262 1784 P C 0.483 177.774 177.300 -0.016 0.000 1.182 1784 P CA 1.113 64.203 63.100 -0.017 0.000 0.761 1784 P CB 0.570 32.260 31.700 -0.016 0.000 0.795 1785 G N 1.472 110.262 108.800 -0.018 0.000 2.232 1785 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.226 1785 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.226 1785 G C 0.477 175.362 174.900 -0.024 0.000 0.996 1785 G CA 0.010 45.099 45.100 -0.018 0.000 0.626 1785 G HN 0.837 nan 8.290 nan 0.000 0.509 1786 A N 0.054 122.857 122.820 -0.029 0.000 2.280 1786 A HA 0.604 4.924 4.320 -0.000 0.000 0.268 1786 A C -0.105 177.447 177.584 -0.052 0.000 1.111 1786 A CA 0.287 52.300 52.037 -0.040 0.000 0.814 1786 A CB 0.381 19.356 19.000 -0.042 0.000 1.093 1786 A HN 0.245 nan 8.150 nan 0.000 0.498 1787 D N -0.428 119.932 120.400 -0.067 0.000 2.248 1787 D HA 0.489 5.129 4.640 -0.000 0.000 0.246 1787 D C -1.110 175.113 176.300 -0.129 0.000 1.027 1787 D CA -0.036 53.912 54.000 -0.086 0.000 0.853 1787 D CB 1.939 42.694 40.800 -0.076 0.000 1.243 1787 D HN 0.274 nan 8.370 nan 0.000 0.462 1788 V N 1.099 120.908 119.914 -0.175 0.000 2.876 1788 V HA 0.603 4.723 4.120 -0.000 0.000 0.312 1788 V C -1.036 174.836 176.094 -0.371 0.000 1.085 1788 V CA -0.131 61.993 62.300 -0.294 0.000 0.945 1788 V CB 2.328 33.959 31.823 -0.319 0.000 1.017 1788 V HN 0.608 nan 8.190 nan 0.000 0.428 1789 T N 6.496 120.750 114.554 -0.500 0.000 2.861 1789 T HA 0.677 5.027 4.350 -0.000 0.000 0.287 1789 T C -1.201 173.117 174.700 -0.637 0.000 1.003 1789 T CA -0.025 61.816 62.100 -0.431 0.000 0.977 1789 T CB 1.139 69.866 68.868 -0.235 0.000 0.996 1789 T HN 0.433 nan 8.240 nan 0.000 0.448 1790 F N 1.915 121.692 119.950 -0.288 0.000 2.532 1790 F HA 0.667 5.194 4.527 -0.000 0.000 0.321 1790 F C -0.054 175.692 175.800 -0.090 0.000 1.089 1790 F CA -1.109 56.733 58.000 -0.263 0.000 0.926 1790 F CB 1.534 40.179 39.000 -0.591 0.000 1.168 1790 F HN 0.294 nan 8.300 nan 0.000 0.459 1791 I N 2.640 123.395 120.570 0.308 0.000 2.474 1791 I HA 0.423 4.593 4.170 -0.000 0.000 0.294 1791 I C -1.052 175.329 176.117 0.441 0.000 1.005 1791 I CA -0.696 60.803 61.300 0.331 0.000 1.113 1791 I CB 1.921 40.025 38.000 0.173 0.000 1.289 1791 I HN 0.536 nan 8.210 nan 0.000 0.436 1792 c N 4.872 123.719 118.600 0.413 0.000 2.563 1792 c HA 0.886 5.456 4.570 -0.000 0.000 0.314 1792 c C 0.189 174.338 174.090 0.100 0.000 1.199 1792 c CA 0.073 56.520 56.329 0.197 0.000 1.564 1792 c CB 1.181 43.663 42.510 -0.046 0.000 2.173 1792 c HN 0.960 nan 8.230 nan 0.000 0.485 1793 T N 1.908 116.490 114.554 0.046 0.000 2.838 1793 T HA 0.932 5.282 4.350 -0.000 0.000 0.292 1793 T C -0.720 173.974 174.700 -0.010 0.000 1.113 1793 T CA -0.257 61.868 62.100 0.042 0.000 1.008 1793 T CB 1.717 70.610 68.868 0.043 0.000 1.259 1793 T HN 1.880 nan 8.240 nan 0.000 0.520 1794 A N 0.801 123.597 122.820 -0.039 0.000 2.612 1794 A HA 0.764 5.084 4.320 -0.000 0.000 0.293 1794 A C -1.684 175.737 177.584 -0.271 0.000 1.075 1794 A CA -1.027 50.915 52.037 -0.159 0.000 0.680 1794 A CB 1.571 20.448 19.000 -0.205 0.000 1.279 1794 A HN 0.623 nan 8.150 nan 0.000 0.411 1795 K N 1.077 121.327 120.400 -0.249 0.000 2.307 1795 K HA 0.666 4.986 4.320 -0.000 0.000 0.263 1795 K C -0.700 175.727 176.600 -0.289 0.000 0.973 1795 K CA -0.204 55.943 56.287 -0.234 0.000 0.846 1795 K CB 1.568 33.995 32.500 -0.122 0.000 1.100 1795 K HN 0.693 nan 8.250 nan 0.000 0.438 1796 S N 1.926 117.414 115.700 -0.353 0.000 2.526 1796 S HA 0.350 4.820 4.470 -0.000 0.000 0.293 1796 S C 0.345 174.887 174.600 -0.096 0.000 1.092 1796 S CA -0.664 57.373 58.200 -0.272 0.000 0.980 1796 S CB 0.976 63.888 63.200 -0.480 0.000 1.048 1796 S HN 0.520 nan 8.310 nan 0.000 0.483 1797 K N 1.576 121.975 120.400 -0.002 0.000 2.459 1797 K HA 0.201 4.521 4.320 -0.000 0.000 0.193 1797 K C -0.030 176.642 176.600 0.121 0.000 1.030 1797 K CA 0.238 56.565 56.287 0.065 0.000 1.026 1797 K CB 0.289 32.846 32.500 0.096 0.000 0.809 1797 K HN 0.399 nan 8.250 nan 0.000 0.504 1798 S N 0.786 116.540 115.700 0.089 0.000 2.501 1798 S HA 0.226 4.696 4.470 -0.000 0.000 0.301 1798 S C -2.031 172.613 174.600 0.073 0.000 1.096 1798 S CA -1.367 56.863 58.200 0.050 0.000 1.063 1798 S CB 1.908 65.030 63.200 -0.130 0.000 1.042 1798 S HN -0.125 nan 8.310 nan 0.000 0.494 1799 P HA -0.014 nan 4.420 nan 0.000 0.215 1799 P C -0.190 177.177 177.300 0.113 0.000 1.157 1799 P CA 0.841 63.993 63.100 0.087 0.000 0.868 1799 P CB 0.156 31.879 31.700 0.039 0.000 0.788 1800 A N -0.359 122.487 122.820 0.043 0.000 2.252 1800 A HA 0.546 4.866 4.320 -0.000 0.000 0.309 1800 A C -0.807 176.809 177.584 0.052 0.000 1.285 1800 A CA -0.319 51.712 52.037 -0.009 0.000 0.900 1800 A CB -0.564 18.404 19.000 -0.053 0.000 1.157 1800 A HN 0.247 nan 8.150 nan 0.000 0.536 1801 Y N -0.035 120.225 120.300 -0.066 0.000 2.571 1801 Y HA 0.804 5.354 4.550 0.000 0.000 0.341 1801 Y C -0.216 175.647 175.900 -0.062 0.000 1.076 1801 Y CA -0.687 57.372 58.100 -0.068 0.000 1.029 1801 Y CB 1.134 39.557 38.460 -0.062 0.000 1.308 1801 Y HN 0.589 nan 8.280 nan 0.000 0.461 1802 T N 0.977 115.547 114.554 0.027 0.000 2.908 1802 T HA 0.793 5.143 4.350 -0.000 0.000 0.290 1802 T C -1.200 173.518 174.700 0.030 0.000 1.034 1802 T CA -0.892 61.175 62.100 -0.054 0.000 1.010 1802 T CB 1.772 70.615 68.868 -0.041 0.000 1.068 1802 T HN 0.794 nan 8.240 nan 0.000 0.481 1803 L N 1.908 123.116 121.223 -0.025 0.000 2.349 1803 L HA 0.763 5.103 4.340 -0.000 0.000 0.278 1803 L C -1.086 175.749 176.870 -0.058 0.000 0.996 1803 L CA -1.143 53.667 54.840 -0.049 0.000 0.825 1803 L CB 2.134 44.170 42.059 -0.039 0.000 1.243 1803 L HN 0.498 nan 8.230 nan 0.000 0.412 1804 V N 1.580 121.435 119.914 -0.098 0.000 2.623 1804 V HA 0.388 4.508 4.120 -0.000 0.000 0.304 1804 V C -1.113 174.958 176.094 -0.038 0.000 1.054 1804 V CA -0.621 61.675 62.300 -0.007 0.000 0.882 1804 V CB 2.073 33.911 31.823 0.025 0.000 1.002 1804 V HN 0.599 nan 8.190 nan 0.000 0.424 1805 W N 3.073 124.412 121.300 0.066 0.000 2.438 1805 W HA 0.701 5.361 4.660 -0.000 0.000 0.324 1805 W C 0.572 177.146 176.519 0.091 0.000 1.119 1805 W CA -0.016 57.379 57.345 0.083 0.000 1.221 1805 W CB 2.018 31.541 29.460 0.105 0.000 1.253 1805 W HN 0.706 nan 8.180 nan 0.000 0.555 1806 T N -0.587 114.188 114.554 0.369 0.000 2.787 1806 T HA 0.561 4.911 4.350 -0.000 0.000 0.297 1806 T C -0.268 174.514 174.700 0.136 0.000 1.221 1806 T CA -1.319 60.908 62.100 0.212 0.000 1.006 1806 T CB 1.632 70.561 68.868 0.101 0.000 1.328 1806 T HN 0.336 nan 8.240 nan 0.000 0.509 1807 R N -0.327 120.147 120.500 -0.043 0.000 2.574 1807 R HA 0.474 4.814 4.340 -0.000 0.000 0.266 1807 R C 0.052 176.230 176.300 -0.204 0.000 1.157 1807 R CA -0.836 55.079 56.100 -0.309 0.000 1.187 1807 R CB 0.340 30.445 30.300 -0.325 0.000 1.179 1807 R HN 0.578 nan 8.270 nan 0.000 0.600 1808 L N 2.215 123.256 121.223 -0.302 0.000 2.529 1808 L HA -0.100 4.240 4.340 -0.000 0.000 0.287 1808 L C 0.286 176.984 176.870 -0.286 0.000 1.241 1808 L CA 0.966 55.585 54.840 -0.367 0.000 0.857 1808 L CB -0.230 41.500 42.059 -0.548 0.000 1.113 1808 L HN 0.588 nan 8.230 nan 0.000 0.504 1809 H N 4.039 123.086 119.070 -0.038 0.000 2.820 1809 H HA -0.177 4.379 4.556 -0.000 0.000 0.295 1809 H C 0.516 175.832 175.328 -0.020 0.000 1.187 1809 H CA 0.707 56.739 56.048 -0.027 0.000 1.144 1809 H CB -2.010 27.736 29.762 -0.027 0.000 1.354 1809 H HN 0.828 nan 8.280 nan 0.000 0.395 1810 N N -1.931 116.805 118.700 0.059 0.000 2.754 1810 N HA -0.129 4.611 4.740 -0.000 0.000 0.248 1810 N C 0.842 176.376 175.510 0.040 0.000 1.093 1810 N CA 1.302 54.378 53.050 0.044 0.000 0.699 1810 N CB -1.190 37.324 38.487 0.046 0.000 1.016 1810 N HN 0.763 nan 8.380 nan 0.000 0.552 1811 G N 0.405 109.216 108.800 0.018 0.000 2.483 1811 G HA2 0.226 4.186 3.960 -0.000 0.000 0.248 1811 G HA3 0.226 4.186 3.960 -0.000 0.000 0.248 1811 G C 0.251 175.160 174.900 0.015 0.000 1.248 1811 G CA -0.420 44.685 45.100 0.009 0.000 0.838 1811 G HN 0.284 nan 8.290 nan 0.000 0.566 1812 K N 1.701 122.116 120.400 0.026 0.000 2.448 1812 K HA 0.129 4.449 4.320 -0.000 0.000 0.278 1812 K C 0.559 177.193 176.600 0.057 0.000 1.009 1812 K CA -0.308 56.005 56.287 0.044 0.000 0.995 1812 K CB 0.249 32.771 32.500 0.038 0.000 0.917 1812 K HN 0.330 nan 8.250 nan 0.000 0.481 1813 L N 5.689 126.967 121.223 0.092 0.000 2.467 1813 L HA 0.149 4.489 4.340 -0.000 0.000 0.270 1813 L C -1.784 175.149 176.870 0.104 0.000 1.205 1813 L CA -1.864 53.057 54.840 0.135 0.000 0.828 1813 L CB 0.198 42.352 42.059 0.158 0.000 1.101 1813 L HN 0.620 nan 8.230 nan 0.000 0.479 1814 P HA 0.023 nan 4.420 nan 0.000 0.269 1814 P C 0.384 177.720 177.300 0.060 0.000 1.215 1814 P CA -0.250 62.899 63.100 0.082 0.000 0.780 1814 P CB 0.730 32.485 31.700 0.092 0.000 0.898 1815 S N 2.191 117.917 115.700 0.042 0.000 2.419 1815 S HA -0.180 4.290 4.470 -0.000 0.000 0.233 1815 S C 1.414 176.029 174.600 0.025 0.000 1.016 1815 S CA 0.908 59.127 58.200 0.031 0.000 0.974 1815 S CB -0.579 62.634 63.200 0.023 0.000 0.786 1815 S HN 0.366 nan 8.310 nan 0.000 0.492 1816 R N 1.522 122.035 120.500 0.022 0.000 2.323 1816 R HA 0.377 4.717 4.340 -0.000 0.000 0.198 1816 R C 0.512 176.815 176.300 0.006 0.000 0.988 1816 R CA 0.412 56.519 56.100 0.010 0.000 1.041 1816 R CB -0.163 30.141 30.300 0.005 0.000 0.926 1816 R HN 0.508 nan 8.270 nan 0.000 0.476 1817 A N 1.041 123.873 122.820 0.020 0.000 2.301 1817 A HA 0.465 4.785 4.320 -0.000 0.000 0.312 1817 A C -0.512 177.087 177.584 0.024 0.000 1.182 1817 A CA -0.475 51.570 52.037 0.013 0.000 0.826 1817 A CB 0.705 19.728 19.000 0.038 0.000 1.134 1817 A HN 0.181 nan 8.150 nan 0.000 0.501 1818 M N 2.460 122.068 119.600 0.014 0.000 2.311 1818 M HA 0.477 4.957 4.480 -0.000 0.000 0.325 1818 M C -1.753 174.588 176.300 0.069 0.000 1.061 1818 M CA -0.418 54.905 55.300 0.039 0.000 0.957 1818 M CB 1.527 34.142 32.600 0.025 0.000 1.646 1818 M HN 0.741 nan 8.290 nan 0.000 0.434 1819 D N 4.813 125.293 120.400 0.134 0.000 2.686 1819 D HA 0.505 5.145 4.640 -0.000 0.000 0.249 1819 D C -2.235 174.255 176.300 0.316 0.000 1.260 1819 D CA -0.000 54.125 54.000 0.209 0.000 0.910 1819 D CB 1.090 42.033 40.800 0.238 0.000 1.323 1819 D HN 0.488 nan 8.370 nan 0.000 0.561 1820 F N 3.965 123.982 119.950 0.112 0.000 2.635 1820 F HA 0.354 4.881 4.527 0.000 0.000 0.314 1820 F C -0.067 175.788 175.800 0.091 0.000 1.119 1820 F CA -0.824 57.227 58.000 0.084 0.000 1.000 1820 F CB 1.306 40.334 39.000 0.047 0.000 1.278 1820 F HN 0.400 nan 8.300 nan 0.000 0.446 1821 N N 3.545 121.806 118.700 -0.732 0.000 2.735 1821 N HA -0.150 4.590 4.740 -0.000 0.000 0.248 1821 N C 0.773 176.191 175.510 -0.153 0.000 1.083 1821 N CA 2.212 54.908 53.050 -0.590 0.000 0.703 1821 N CB -1.076 36.974 38.487 -0.729 0.000 1.005 1821 N HN 1.871 nan 8.380 nan 0.000 0.550 1822 G N -1.687 107.119 108.800 0.009 0.000 2.179 1822 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.260 1822 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.260 1822 G C 0.176 175.317 174.900 0.401 0.000 0.977 1822 G CA 0.400 45.610 45.100 0.183 0.000 0.641 1822 G HN 0.539 nan 8.290 nan 0.000 0.533 1823 I N 1.050 121.774 120.570 0.256 0.000 2.312 1823 I HA 0.493 4.663 4.170 -0.000 0.000 0.290 1823 I C -0.054 176.120 176.117 0.096 0.000 1.008 1823 I CA -0.954 60.458 61.300 0.186 0.000 1.226 1823 I CB 1.462 39.524 38.000 0.103 0.000 1.371 1823 I HN 0.081 nan 8.210 nan 0.000 0.468 1824 L N 7.207 128.348 121.223 -0.137 0.000 2.272 1824 L HA 0.514 4.854 4.340 -0.000 0.000 0.289 1824 L C -0.398 176.335 176.870 -0.228 0.000 1.032 1824 L CA 0.477 55.117 54.840 -0.333 0.000 0.810 1824 L CB 1.350 42.801 42.059 -1.013 0.000 1.205 1824 L HN 0.468 nan 8.230 nan 0.000 0.422 1825 T N 6.853 121.326 114.554 -0.135 0.000 2.815 1825 T HA 0.556 4.906 4.350 -0.000 0.000 0.289 1825 T C -0.188 174.448 174.700 -0.107 0.000 1.000 1825 T CA -0.117 61.908 62.100 -0.124 0.000 0.958 1825 T CB 0.577 69.403 68.868 -0.071 0.000 0.944 1825 T HN 0.419 nan 8.240 nan 0.000 0.442 1826 I N 3.825 124.316 120.570 -0.132 0.000 2.330 1826 I HA 0.432 4.602 4.170 -0.000 0.000 0.289 1826 I C 0.500 176.570 176.117 -0.077 0.000 1.001 1826 I CA -0.776 60.467 61.300 -0.096 0.000 1.193 1826 I CB 1.140 39.070 38.000 -0.117 0.000 1.345 1826 I HN 0.303 nan 8.210 nan 0.000 0.461 1827 R N 3.887 124.357 120.500 -0.049 0.000 2.540 1827 R HA 0.299 4.639 4.340 -0.000 0.000 0.287 1827 R C 0.224 176.506 176.300 -0.030 0.000 0.980 1827 R CA -0.923 55.151 56.100 -0.042 0.000 0.966 1827 R CB 0.741 31.021 30.300 -0.032 0.000 1.106 1827 R HN 0.643 nan 8.270 nan 0.000 0.480 1828 N N 0.594 119.276 118.700 -0.030 0.000 2.696 1828 N HA -0.173 4.567 4.740 -0.000 0.000 0.256 1828 N C -0.984 174.515 175.510 -0.018 0.000 1.031 1828 N CA 0.256 53.292 53.050 -0.022 0.000 0.730 1828 N CB -0.629 37.849 38.487 -0.015 0.000 0.894 1828 N HN 0.369 nan 8.380 nan 0.000 0.544 1829 V N 1.426 121.326 119.914 -0.023 0.000 2.720 1829 V HA -0.065 4.055 4.120 -0.000 0.000 0.307 1829 V C 0.881 176.969 176.094 -0.009 0.000 1.071 1829 V CA 0.575 62.865 62.300 -0.016 0.000 1.199 1829 V CB 0.874 32.682 31.823 -0.024 0.000 0.900 1829 V HN 0.400 nan 8.190 nan 0.000 0.494 1830 Q N 5.406 125.206 119.800 0.001 0.000 2.301 1830 Q HA 0.355 4.695 4.340 -0.000 0.000 0.267 1830 Q C -1.821 174.178 176.000 -0.002 0.000 1.035 1830 Q CA -2.157 53.646 55.803 0.000 0.000 0.856 1830 Q CB 1.436 30.178 28.738 0.008 0.000 1.337 1830 Q HN 0.299 nan 8.270 nan 0.000 0.450 1831 P HA -0.205 nan 4.420 nan 0.000 0.216 1831 P C 1.246 178.541 177.300 -0.008 0.000 1.150 1831 P CA 1.937 65.022 63.100 -0.025 0.000 0.843 1831 P CB 0.216 31.900 31.700 -0.026 0.000 0.787 1832 S N -1.464 114.239 115.700 0.006 0.000 2.469 1832 S HA -0.157 4.313 4.470 -0.000 0.000 0.238 1832 S C 1.474 176.099 174.600 0.041 0.000 0.998 1832 S CA 1.229 59.438 58.200 0.016 0.000 0.957 1832 S CB -1.090 62.120 63.200 0.016 0.000 0.764 1832 S HN 0.122 nan 8.310 nan 0.000 0.514 1833 D N 2.380 122.816 120.400 0.061 0.000 2.312 1833 D HA 0.230 4.870 4.640 -0.000 0.000 0.211 1833 D C 0.968 177.379 176.300 0.185 0.000 0.964 1833 D CA 0.764 54.845 54.000 0.135 0.000 0.877 1833 D CB -0.475 40.390 40.800 0.108 0.000 0.924 1833 D HN 0.622 nan 8.370 nan 0.000 0.515 1834 A N 0.344 123.221 122.820 0.094 0.000 2.540 1834 A HA 0.484 4.804 4.320 -0.000 0.000 0.239 1834 A C 1.029 178.672 177.584 0.099 0.000 1.061 1834 A CA 0.926 53.017 52.037 0.091 0.000 0.758 1834 A CB 0.178 19.178 19.000 -0.001 0.000 0.991 1834 A HN 0.307 nan 8.150 nan 0.000 0.502 1835 G N 0.264 109.144 108.800 0.134 0.000 2.362 1835 G HA2 0.410 4.370 3.960 -0.000 0.000 0.288 1835 G HA3 0.410 4.370 3.960 -0.000 0.000 0.288 1835 G C -0.625 174.307 174.900 0.055 0.000 1.305 1835 G CA -0.202 44.920 45.100 0.036 0.000 0.910 1835 G HN 0.989 nan 8.290 nan 0.000 0.518 1836 T N 0.773 115.273 114.554 -0.089 0.000 2.799 1836 T HA 0.644 4.994 4.350 -0.000 0.000 0.286 1836 T C -1.094 173.478 174.700 -0.212 0.000 0.973 1836 T CA 0.225 62.288 62.100 -0.063 0.000 1.035 1836 T CB 0.848 69.665 68.868 -0.084 0.000 0.932 1836 T HN 0.383 nan 8.240 nan 0.000 0.469 1837 Y N 0.987 121.245 120.300 -0.071 0.000 2.468 1837 Y HA 0.613 5.163 4.550 -0.000 0.000 0.342 1837 Y C -0.090 175.916 175.900 0.177 0.000 1.021 1837 Y CA -1.095 57.029 58.100 0.041 0.000 1.079 1837 Y CB 1.581 40.004 38.460 -0.061 0.000 1.226 1837 Y HN 0.287 nan 8.280 nan 0.000 0.460 1838 V N 2.040 122.141 119.914 0.312 0.000 2.487 1838 V HA 0.303 4.423 4.120 -0.000 0.000 0.298 1838 V C -0.776 175.238 176.094 -0.133 0.000 1.028 1838 V CA -1.078 61.269 62.300 0.079 0.000 0.860 1838 V CB 1.669 33.483 31.823 -0.014 0.000 0.991 1838 V HN 0.940 nan 8.190 nan 0.000 0.427 1839 c N 4.654 122.890 118.600 -0.608 0.000 2.273 1839 c HA 0.700 5.270 4.570 -0.000 0.000 0.328 1839 c C 0.604 174.417 174.090 -0.463 0.000 1.275 1839 c CA 0.044 55.775 56.329 -0.996 0.000 1.704 1839 c CB -0.159 41.405 42.510 -1.576 0.000 2.326 1839 c HN 0.950 nan 8.230 nan 0.000 0.517 1840 T N 5.450 119.816 114.554 -0.312 0.000 2.758 1840 T HA 0.564 4.914 4.350 -0.000 0.000 0.285 1840 T C 0.388 175.010 174.700 -0.130 0.000 0.981 1840 T CA -0.021 61.978 62.100 -0.169 0.000 0.965 1840 T CB 1.219 70.032 68.868 -0.091 0.000 0.927 1840 T HN 1.001 nan 8.240 nan 0.000 0.448 1841 G N 1.466 110.206 108.800 -0.100 0.000 2.348 1841 G HA2 0.549 4.509 3.960 -0.000 0.000 0.312 1841 G HA3 0.549 4.509 3.960 -0.000 0.000 0.312 1841 G C -0.680 174.212 174.900 -0.013 0.000 1.126 1841 G CA -0.427 44.648 45.100 -0.043 0.000 0.865 1841 G HN 0.673 nan 8.290 nan 0.000 0.474 1842 S N 0.950 116.669 115.700 0.032 0.000 2.536 1842 S HA 0.700 5.170 4.470 -0.000 0.000 0.271 1842 S C -0.713 173.914 174.600 0.045 0.000 1.134 1842 S CA -0.831 57.383 58.200 0.024 0.000 0.897 1842 S CB 1.529 64.733 63.200 0.007 0.000 1.094 1842 S HN 1.094 nan 8.310 nan 0.000 0.473 1843 N N 1.747 120.451 118.700 0.007 0.000 3.204 1843 N HA 0.326 5.066 4.740 -0.000 0.000 0.285 1843 N C 0.819 176.257 175.510 -0.120 0.000 1.536 1843 N CA -0.586 52.436 53.050 -0.047 0.000 0.832 1843 N CB -0.016 38.438 38.487 -0.054 0.000 1.645 1843 N HN 0.631 nan 8.380 nan 0.000 0.586 1844 M N -1.743 117.686 119.600 -0.284 0.000 2.446 1844 M HA 0.139 4.619 4.480 -0.000 0.000 0.263 1844 M C 0.088 176.290 176.300 -0.165 0.000 1.066 1844 M CA 1.441 56.562 55.300 -0.299 0.000 1.087 1844 M CB -0.624 31.709 32.600 -0.445 0.000 1.406 1844 M HN 0.428 nan 8.290 nan 0.000 0.459 1845 F N 0.875 120.829 119.950 0.008 0.000 2.437 1845 F HA 0.542 5.069 4.527 0.000 0.000 0.288 1845 F C 1.382 177.179 175.800 -0.005 0.000 1.085 1845 F CA -0.306 57.694 58.000 -0.000 0.000 1.430 1845 F CB 0.252 39.249 39.000 -0.004 0.000 1.120 1845 F HN 0.324 nan 8.300 nan 0.000 0.556 1846 A N -0.146 122.769 122.820 0.158 0.000 2.483 1846 A HA 0.746 5.066 4.320 -0.000 0.000 0.306 1846 A C -1.368 176.240 177.584 0.039 0.000 1.137 1846 A CA -0.775 51.313 52.037 0.085 0.000 0.626 1846 A CB 1.179 20.226 19.000 0.078 0.000 1.352 1846 A HN 0.008 nan 8.150 nan 0.000 0.508 1847 M N 0.072 119.683 119.600 0.019 0.000 2.593 1847 M HA 0.593 5.073 4.480 -0.000 0.000 0.290 1847 M C -1.714 174.577 176.300 -0.015 0.000 1.244 1847 M CA -0.429 54.870 55.300 -0.002 0.000 0.857 1847 M CB 2.554 35.151 32.600 -0.004 0.000 1.738 1847 M HN 0.832 nan 8.290 nan 0.000 0.461 1848 D N 0.461 120.841 120.400 -0.035 0.000 2.661 1848 D HA 0.482 5.122 4.640 -0.000 0.000 0.228 1848 D C -1.841 174.418 176.300 -0.069 0.000 1.210 1848 D CA -0.146 53.827 54.000 -0.046 0.000 0.826 1848 D CB 2.151 42.921 40.800 -0.051 0.000 1.542 1848 D HN 0.562 nan 8.370 nan 0.000 0.447 1849 Q N 0.490 120.248 119.800 -0.069 0.000 2.397 1849 Q HA 0.752 5.092 4.340 -0.000 0.000 0.275 1849 Q C -0.812 175.133 176.000 -0.093 0.000 1.090 1849 Q CA -1.329 54.416 55.803 -0.095 0.000 0.809 1849 Q CB 2.695 31.389 28.738 -0.074 0.000 1.362 1849 Q HN 0.485 nan 8.270 nan 0.000 0.431 1850 G N 0.354 109.075 108.800 -0.132 0.000 2.619 1850 G HA2 0.696 4.656 3.960 -0.000 0.000 0.296 1850 G HA3 0.696 4.656 3.960 -0.000 0.000 0.296 1850 G C -0.899 173.950 174.900 -0.085 0.000 1.334 1850 G CA -0.513 44.530 45.100 -0.095 0.000 0.934 1850 G HN 0.512 nan 8.290 nan 0.000 0.476 1851 T N -2.139 112.410 114.554 -0.009 0.000 2.930 1851 T HA 0.876 5.226 4.350 -0.000 0.000 0.290 1851 T C -0.197 174.562 174.700 0.099 0.000 1.052 1851 T CA -0.304 61.825 62.100 0.048 0.000 1.017 1851 T CB 2.088 70.969 68.868 0.022 0.000 1.137 1851 T HN 1.762 nan 8.240 nan 0.000 0.511 1852 A N 1.103 123.981 122.820 0.096 0.000 2.556 1852 A HA 0.922 5.242 4.320 -0.000 0.000 0.294 1852 A C -0.138 177.370 177.584 -0.127 0.000 1.091 1852 A CA -0.784 51.206 52.037 -0.078 0.000 0.704 1852 A CB 1.593 20.348 19.000 -0.408 0.000 1.300 1852 A HN 1.537 nan 8.150 nan 0.000 0.406 1853 T N -0.967 113.521 114.554 -0.110 0.000 2.893 1853 T HA 0.634 4.984 4.350 -0.000 0.000 0.293 1853 T C -1.157 173.614 174.700 0.119 0.000 1.027 1853 T CA -0.530 61.584 62.100 0.023 0.000 0.988 1853 T CB 1.235 70.145 68.868 0.070 0.000 1.043 1853 T HN 1.416 nan 8.240 nan 0.000 0.461 1854 L N 2.944 124.278 121.223 0.185 0.000 2.362 1854 L HA 0.607 4.947 4.340 -0.000 0.000 0.275 1854 L C -0.841 176.160 176.870 0.218 0.000 0.998 1854 L CA -0.473 54.519 54.840 0.254 0.000 0.820 1854 L CB 1.609 43.810 42.059 0.237 0.000 1.270 1854 L HN 0.999 nan 8.230 nan 0.000 0.415 1855 H N 4.658 123.792 119.070 0.108 0.000 2.495 1855 H HA 0.648 5.204 4.556 0.000 0.000 0.348 1855 H C -1.759 173.602 175.328 0.055 0.000 1.113 1855 H CA -0.656 55.435 56.048 0.072 0.000 1.195 1855 H CB 2.078 31.874 29.762 0.057 0.000 1.521 1855 H HN 0.486 nan 8.280 nan 0.000 0.509 1856 V N 5.908 125.494 119.914 -0.547 0.000 2.409 1856 V HA 0.172 4.292 4.120 -0.000 0.000 0.291 1856 V C 0.234 176.090 176.094 -0.396 0.000 1.020 1856 V CA -0.770 61.345 62.300 -0.308 0.000 0.848 1856 V CB 1.569 33.296 31.823 -0.160 0.000 0.990 1856 V HN 0.801 nan 8.190 nan 0.000 0.430 1857 Q N 0.000 119.734 119.800 -0.111 0.000 2.315 1857 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 1857 Q CA 0.000 55.810 55.803 0.012 0.000 1.022 1857 Q CB 0.000 28.786 28.738 0.080 0.000 1.108 1857 Q HN 0.000 nan 8.270 nan 0.000 0.481