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 2qg1_1_A DATA FIRST_RESID 1722 DATA SEQUENCE DTLTIGLQKK PGKGLGLSIV GKRNDTGVFV SDIVKGGIAD ADGRLMQGDQ DATA SEQUENCE ILMVNGEDVR NATQEAVAAL LKCSLGTVTL EVGRISTYV 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 1722 D HA 0.000 nan 4.640 nan 0.000 0.175 1722 D C 0.000 176.312 176.300 0.021 0.000 2.045 1722 D CA 0.000 54.013 54.000 0.022 0.000 0.868 1722 D CB 0.000 40.812 40.800 0.020 0.000 0.688 1723 T N 3.267 117.830 114.554 0.015 0.000 2.893 1723 T HA 0.759 5.109 4.350 0.001 0.000 0.293 1723 T C -0.235 174.469 174.700 0.007 0.000 1.027 1723 T CA -0.530 61.576 62.100 0.010 0.000 0.988 1723 T CB 1.457 70.329 68.868 0.008 0.000 1.043 1723 T HN 0.245 nan 8.240 nan 0.000 0.461 1724 L N 1.259 122.484 121.223 0.004 0.000 2.434 1724 L HA 0.631 4.971 4.340 0.001 0.000 0.260 1724 L C -0.091 176.778 176.870 -0.001 0.000 0.983 1724 L CA -0.993 53.848 54.840 0.002 0.000 0.820 1724 L CB 2.502 44.564 42.059 0.004 0.000 1.361 1724 L HN 0.551 nan 8.230 nan 0.000 0.410 1725 T N 2.796 117.349 114.554 -0.001 0.000 2.837 1725 T HA 0.748 5.098 4.350 0.001 0.000 0.285 1725 T C -0.670 174.028 174.700 -0.002 0.000 0.984 1725 T CA -0.178 61.920 62.100 -0.003 0.000 1.049 1725 T CB 0.315 69.181 68.868 -0.003 0.000 0.947 1725 T HN 0.369 nan 8.240 nan 0.000 0.472 1726 I N 3.495 124.062 120.570 -0.004 0.000 2.499 1726 I HA 0.484 4.654 4.170 0.001 0.000 0.288 1726 I C 0.450 176.565 176.117 -0.003 0.000 1.048 1726 I CA -1.132 60.167 61.300 -0.002 0.000 1.062 1726 I CB 2.271 40.270 38.000 -0.001 0.000 1.238 1726 I HN 0.756 nan 8.210 nan 0.000 0.426 1727 G N 7.270 116.069 108.800 -0.002 0.000 2.437 1727 G HA2 0.694 4.655 3.960 0.001 0.000 0.315 1727 G HA3 0.694 4.655 3.960 0.001 0.000 0.315 1727 G C -0.909 173.990 174.900 -0.002 0.000 1.210 1727 G CA -0.367 44.731 45.100 -0.003 0.000 0.943 1727 G HN 0.405 nan 8.290 nan 0.000 0.471 1728 L N 2.307 123.528 121.223 -0.002 0.000 2.313 1728 L HA 0.381 4.721 4.340 0.001 0.000 0.283 1728 L C -0.337 176.532 176.870 -0.001 0.000 1.013 1728 L CA -1.060 53.779 54.840 -0.001 0.000 0.816 1728 L CB 2.116 44.174 42.059 -0.001 0.000 1.236 1728 L HN 0.271 nan 8.230 nan 0.000 0.419 1729 Q N 3.432 123.232 119.800 -0.001 0.000 2.361 1729 Q HA 0.181 4.521 4.340 0.001 0.000 0.250 1729 Q C -0.397 175.602 176.000 -0.001 0.000 1.023 1729 Q CA -0.078 55.724 55.803 -0.001 0.000 0.915 1729 Q CB 1.310 30.048 28.738 -0.001 0.000 1.238 1729 Q HN 0.367 nan 8.270 nan 0.000 0.451 1730 K N 2.398 122.797 120.400 -0.001 0.000 2.368 1730 K HA 0.148 4.468 4.320 0.001 0.000 0.282 1730 K C -0.609 175.991 176.600 -0.001 0.000 1.035 1730 K CA 0.030 56.316 56.287 -0.001 0.000 0.973 1730 K CB 0.566 33.066 32.500 -0.001 0.000 0.957 1730 K HN 0.197 nan 8.250 nan 0.000 0.474 1731 K N 4.647 125.047 120.400 -0.000 0.000 2.259 1731 K HA 0.380 4.701 4.320 0.001 0.000 0.252 1731 K C -2.518 174.082 176.600 0.000 0.000 0.936 1731 K CA -2.119 54.168 56.287 0.000 0.000 0.810 1731 K CB 1.636 34.136 32.500 0.000 0.000 1.143 1731 K HN 0.413 nan 8.250 nan 0.000 0.427 1732 P HA 0.034 nan 4.420 nan 0.000 0.266 1732 P C 0.507 177.807 177.300 0.000 0.000 1.195 1732 P CA 0.541 63.641 63.100 0.000 0.000 0.768 1732 P CB 0.619 32.319 31.700 0.000 0.000 0.838 1733 G N -0.398 108.403 108.800 0.001 0.000 2.179 1733 G HA2 -0.138 3.822 3.960 0.001 0.000 0.260 1733 G HA3 -0.138 3.822 3.960 0.001 0.000 0.260 1733 G C 0.249 175.149 174.900 0.001 0.000 0.977 1733 G CA 0.570 45.671 45.100 0.001 0.000 0.641 1733 G HN 0.916 nan 8.290 nan 0.000 0.533 1734 K N -0.364 120.036 120.400 0.001 0.000 2.482 1734 K HA 0.933 5.253 4.320 0.001 0.000 0.257 1734 K C 0.479 177.080 176.600 0.001 0.000 0.969 1734 K CA 0.440 56.727 56.287 0.001 0.000 0.842 1734 K CB 1.232 33.732 32.500 0.001 0.000 1.359 1734 K HN 1.638 nan 8.250 nan 0.000 0.441 1735 G N -0.328 108.473 108.800 0.002 0.000 2.535 1735 G HA2 0.483 4.443 3.960 0.001 0.000 0.303 1735 G HA3 0.483 4.443 3.960 0.001 0.000 0.303 1735 G C 0.788 175.689 174.900 0.002 0.000 1.237 1735 G CA -0.606 44.496 45.100 0.002 0.000 0.986 1735 G HN 0.603 nan 8.290 nan 0.000 0.494 1736 L N 0.408 121.632 121.223 0.002 0.000 2.465 1736 L HA 0.148 4.489 4.340 0.001 0.000 0.224 1736 L C 1.950 178.822 176.870 0.004 0.000 1.145 1736 L CA 0.880 55.721 54.840 0.002 0.000 0.834 1736 L CB -0.403 41.657 42.059 0.001 0.000 0.944 1736 L HN 0.906 nan 8.230 nan 0.000 0.451 1737 G N 1.136 109.939 108.800 0.005 0.000 2.248 1737 G HA2 -0.218 3.743 3.960 0.001 0.000 0.252 1737 G HA3 -0.218 3.743 3.960 0.001 0.000 0.252 1737 G C -0.285 174.619 174.900 0.008 0.000 1.085 1737 G CA 0.340 45.443 45.100 0.006 0.000 0.845 1737 G HN 0.357 nan 8.290 nan 0.000 0.494 1738 L N -2.879 118.349 121.223 0.009 0.000 2.540 1738 L HA 0.996 5.336 4.340 0.001 0.000 0.256 1738 L C -0.067 176.812 176.870 0.014 0.000 1.001 1738 L CA -0.532 54.316 54.840 0.013 0.000 0.843 1738 L CB 1.637 43.704 42.059 0.013 0.000 1.436 1738 L HN 0.714 nan 8.230 nan 0.000 0.410 1739 S N 0.920 116.632 115.700 0.020 0.000 2.607 1739 S HA 0.933 5.403 4.470 0.001 0.000 0.303 1739 S C -0.342 174.278 174.600 0.033 0.000 1.086 1739 S CA -0.613 57.601 58.200 0.023 0.000 0.995 1739 S CB 1.723 64.936 63.200 0.023 0.000 1.084 1739 S HN 1.082 nan 8.310 nan 0.000 0.507 1740 I N -1.338 119.253 120.570 0.035 0.000 2.828 1740 I HA 0.950 5.120 4.170 0.001 0.000 0.302 1740 I C -1.260 174.895 176.117 0.063 0.000 1.101 1740 I CA -1.267 60.063 61.300 0.050 0.000 1.031 1740 I CB 1.922 39.939 38.000 0.028 0.000 1.231 1740 I HN 0.604 nan 8.210 nan 0.000 0.427 1741 V N 2.667 122.645 119.914 0.106 0.000 3.120 1741 V HA 0.784 4.905 4.120 0.001 0.000 0.303 1741 V C 0.239 176.449 176.094 0.193 0.000 1.238 1741 V CA -0.044 62.324 62.300 0.113 0.000 1.008 1741 V CB 2.212 34.087 31.823 0.087 0.000 1.064 1741 V HN 1.125 nan 8.190 nan 0.000 0.434 1742 G N 2.937 111.827 108.800 0.151 0.000 2.616 1742 G HA2 0.548 4.508 3.960 0.001 0.000 0.268 1742 G HA3 0.548 4.508 3.960 0.001 0.000 0.268 1742 G C -0.819 174.172 174.900 0.151 0.000 1.213 1742 G CA -0.443 44.774 45.100 0.194 0.000 0.926 1742 G HN 0.746 nan 8.290 nan 0.000 0.523 1743 K N -1.110 119.369 120.400 0.132 0.000 2.385 1743 K HA 0.327 4.647 4.320 0.001 0.000 0.248 1743 K C 0.785 177.398 176.600 0.021 0.000 0.955 1743 K CA -0.976 55.313 56.287 0.002 0.000 0.816 1743 K CB 2.533 34.955 32.500 -0.129 0.000 1.250 1743 K HN 0.339 nan 8.250 nan 0.000 0.434 1744 R N 1.219 121.715 120.500 -0.007 0.000 2.115 1744 R HA -0.026 4.315 4.340 0.001 0.000 0.226 1744 R C 0.309 176.611 176.300 0.004 0.000 1.100 1744 R CA 1.934 58.035 56.100 0.002 0.000 0.980 1744 R CB -0.063 30.233 30.300 -0.007 0.000 0.875 1744 R HN 0.622 nan 8.270 nan 0.000 0.445 1745 N N -0.262 118.433 118.700 -0.008 0.000 2.200 1745 N HA 0.142 4.883 4.740 0.001 0.000 0.224 1745 N C -1.228 174.288 175.510 0.010 0.000 1.179 1745 N CA -0.161 52.887 53.050 -0.003 0.000 0.877 1745 N CB 0.953 39.431 38.487 -0.015 0.000 1.072 1745 N HN 0.064 nan 8.380 nan 0.000 0.519 1746 D N -0.399 120.020 120.400 0.031 0.000 2.859 1746 D HA 0.094 4.735 4.640 0.001 0.000 0.223 1746 D C -0.713 175.678 176.300 0.153 0.000 1.218 1746 D CA -0.283 53.767 54.000 0.084 0.000 0.850 1746 D CB 2.337 43.191 40.800 0.090 0.000 1.656 1746 D HN -0.168 nan 8.370 nan 0.000 0.484 1747 T N -0.069 114.569 114.554 0.140 0.000 2.828 1747 T HA 0.543 4.894 4.350 0.001 0.000 0.290 1747 T C 0.434 175.228 174.700 0.157 0.000 1.019 1747 T CA 1.204 63.377 62.100 0.121 0.000 1.031 1747 T CB 0.628 69.533 68.868 0.062 0.000 1.001 1747 T HN 0.725 nan 8.240 nan 0.000 0.531 1748 G N 0.435 109.268 108.800 0.055 0.000 2.631 1748 G HA2 0.033 3.994 3.960 0.001 0.000 0.504 1748 G HA3 0.033 3.994 3.960 0.001 0.000 0.504 1748 G C -1.314 173.490 174.900 -0.160 0.000 1.306 1748 G CA -0.425 44.600 45.100 -0.125 0.000 0.897 1748 G HN 1.055 nan 8.290 nan 0.000 0.520 1749 V N 0.056 119.675 119.914 -0.491 0.000 2.709 1749 V HA 0.830 4.951 4.120 0.001 0.000 0.308 1749 V C -0.655 175.085 176.094 -0.590 0.000 1.062 1749 V CA -0.594 61.540 62.300 -0.276 0.000 0.901 1749 V CB 1.747 33.490 31.823 -0.132 0.000 1.003 1749 V HN 0.824 nan 8.190 nan 0.000 0.425 1750 F N 1.574 121.528 119.950 0.006 0.000 2.576 1750 F HA 0.593 5.120 4.527 0.000 0.000 0.313 1750 F C 0.025 175.829 175.800 0.005 0.000 1.078 1750 F CA -1.177 56.828 58.000 0.007 0.000 0.921 1750 F CB 1.941 40.946 39.000 0.008 0.000 1.232 1750 F HN 0.160 nan 8.300 nan 0.000 0.459 1751 V N 1.839 121.858 119.914 0.175 0.000 2.485 1751 V HA 0.032 4.153 4.120 0.001 0.000 0.287 1751 V C 0.676 176.833 176.094 0.105 0.000 1.022 1751 V CA 0.621 62.983 62.300 0.104 0.000 1.067 1751 V CB 0.900 32.765 31.823 0.070 0.000 0.967 1751 V HN 0.998 nan 8.190 nan 0.000 0.479 1752 S N 2.790 118.535 115.700 0.076 0.000 2.460 1752 S HA 0.085 4.556 4.470 0.001 0.000 0.226 1752 S C 0.367 174.988 174.600 0.034 0.000 1.057 1752 S CA 0.422 58.654 58.200 0.054 0.000 0.948 1752 S CB 0.203 63.433 63.200 0.049 0.000 0.822 1752 S HN 0.905 nan 8.310 nan 0.000 0.512 1753 D N -0.262 120.156 120.400 0.031 0.000 2.857 1753 D HA 0.447 5.087 4.640 0.001 0.000 0.227 1753 D C -1.433 174.879 176.300 0.020 0.000 1.192 1753 D CA -0.441 53.572 54.000 0.022 0.000 0.857 1753 D CB 1.469 42.279 40.800 0.017 0.000 1.645 1753 D HN 0.222 nan 8.370 nan 0.000 0.482 1754 I N 2.839 123.418 120.570 0.016 0.000 2.382 1754 I HA 0.260 4.430 4.170 0.001 0.000 0.286 1754 I C -0.129 175.994 176.117 0.010 0.000 1.002 1754 I CA -1.181 60.127 61.300 0.013 0.000 1.135 1754 I CB 1.930 39.938 38.000 0.013 0.000 1.288 1754 I HN 0.138 nan 8.210 nan 0.000 0.448 1755 V N 5.610 125.529 119.914 0.009 0.000 2.450 1755 V HA -0.024 4.096 4.120 0.001 0.000 0.281 1755 V C 0.744 176.841 176.094 0.006 0.000 1.019 1755 V CA -0.312 61.992 62.300 0.007 0.000 1.062 1755 V CB 0.246 32.073 31.823 0.007 0.000 0.979 1755 V HN 0.609 nan 8.190 nan 0.000 0.477 1756 K N 4.083 124.486 120.400 0.005 0.000 2.466 1756 K HA 0.339 4.659 4.320 0.001 0.000 0.278 1756 K C 1.373 177.976 176.600 0.004 0.000 1.048 1756 K CA 0.695 56.985 56.287 0.004 0.000 1.088 1756 K CB 0.067 32.569 32.500 0.004 0.000 0.884 1756 K HN 1.391 nan 8.250 nan 0.000 0.478 1757 G N 1.540 110.342 108.800 0.003 0.000 2.349 1757 G HA2 -0.190 3.770 3.960 0.001 0.000 0.213 1757 G HA3 -0.190 3.770 3.960 0.001 0.000 0.213 1757 G C 0.689 175.591 174.900 0.003 0.000 1.044 1757 G CA -0.112 44.990 45.100 0.003 0.000 0.633 1757 G HN 1.102 nan 8.290 nan 0.000 0.506 1758 G N -0.126 108.677 108.800 0.004 0.000 2.653 1758 G HA2 0.497 4.457 3.960 0.001 0.000 0.265 1758 G HA3 0.497 4.457 3.960 0.001 0.000 0.265 1758 G C 1.314 176.216 174.900 0.003 0.000 1.237 1758 G CA 0.032 45.134 45.100 0.004 0.000 0.946 1758 G HN 0.469 nan 8.290 nan 0.000 0.522 1759 I N 0.539 121.111 120.570 0.003 0.000 2.179 1759 I HA -0.242 3.929 4.170 0.001 0.000 0.242 1759 I C 3.140 179.259 176.117 0.003 0.000 1.088 1759 I CA 1.596 62.897 61.300 0.003 0.000 1.357 1759 I CB -0.228 37.773 38.000 0.002 0.000 1.051 1759 I HN 0.522 nan 8.210 nan 0.000 0.409 1760 A N 0.336 123.158 122.820 0.004 0.000 1.902 1760 A HA -0.302 4.018 4.320 0.001 0.000 0.217 1760 A C 2.007 179.594 177.584 0.005 0.000 1.181 1760 A CA 2.288 54.328 52.037 0.005 0.000 0.623 1760 A CB -0.709 18.295 19.000 0.007 0.000 0.818 1760 A HN 0.449 nan 8.150 nan 0.000 0.443 1761 D N -0.025 120.378 120.400 0.005 0.000 2.092 1761 D HA -0.090 4.550 4.640 0.001 0.000 0.193 1761 D C 2.063 178.366 176.300 0.004 0.000 0.994 1761 D CA 1.967 55.970 54.000 0.005 0.000 0.828 1761 D CB -0.328 40.475 40.800 0.005 0.000 0.963 1761 D HN 0.321 nan 8.370 nan 0.000 0.450 1762 A N 0.025 122.847 122.820 0.003 0.000 1.972 1762 A HA -0.163 4.158 4.320 0.001 0.000 0.219 1762 A C 2.019 179.604 177.584 0.002 0.000 1.169 1762 A CA 2.067 54.105 52.037 0.003 0.000 0.635 1762 A CB -0.857 18.145 19.000 0.002 0.000 0.810 1762 A HN 0.424 nan 8.150 nan 0.000 0.446 1763 D N -1.472 118.929 120.400 0.003 0.000 2.178 1763 D HA 0.106 4.747 4.640 0.001 0.000 0.202 1763 D C 1.331 177.633 176.300 0.003 0.000 0.974 1763 D CA 1.763 55.765 54.000 0.002 0.000 0.841 1763 D CB -0.227 40.574 40.800 0.002 0.000 0.953 1763 D HN 0.646 nan 8.370 nan 0.000 0.478 1764 G N -0.104 108.698 108.800 0.003 0.000 2.143 1764 G HA2 -0.351 3.610 3.960 0.001 0.000 0.248 1764 G HA3 -0.351 3.610 3.960 0.001 0.000 0.248 1764 G C 1.123 176.026 174.900 0.004 0.000 0.991 1764 G CA 0.549 45.651 45.100 0.004 0.000 0.689 1764 G HN 0.423 nan 8.290 nan 0.000 0.522 1765 R N -1.663 118.839 120.500 0.005 0.000 2.194 1765 R HA 0.349 4.689 4.340 0.001 0.000 0.194 1765 R C 1.116 177.421 176.300 0.008 0.000 0.985 1765 R CA -0.230 55.873 56.100 0.005 0.000 1.104 1765 R CB 0.196 30.498 30.300 0.004 0.000 1.092 1765 R HN 0.320 nan 8.270 nan 0.000 0.555 1766 L N 1.649 122.877 121.223 0.009 0.000 2.461 1766 L HA 0.185 4.525 4.340 0.001 0.000 0.272 1766 L C -0.376 176.504 176.870 0.016 0.000 1.197 1766 L CA 1.099 55.947 54.840 0.013 0.000 0.836 1766 L CB 0.673 42.739 42.059 0.012 0.000 1.105 1766 L HN 0.028 nan 8.230 nan 0.000 0.477 1767 M N 3.359 122.973 119.600 0.023 0.000 2.457 1767 M HA 0.359 4.839 4.480 0.001 0.000 0.300 1767 M C -0.672 175.650 176.300 0.036 0.000 1.141 1767 M CA -0.658 54.657 55.300 0.025 0.000 0.901 1767 M CB 2.135 34.749 32.600 0.024 0.000 1.687 1767 M HN 0.515 nan 8.290 nan 0.000 0.449 1768 Q N 0.763 120.582 119.800 0.032 0.000 2.263 1768 Q HA 0.237 4.577 4.340 0.001 0.000 0.289 1768 Q C 1.012 177.042 176.000 0.049 0.000 1.061 1768 Q CA 1.442 57.269 55.803 0.040 0.000 0.927 1768 Q CB 0.296 29.049 28.738 0.026 0.000 1.154 1768 Q HN 1.057 nan 8.270 nan 0.000 0.378 1769 G N 2.585 111.433 108.800 0.080 0.000 2.232 1769 G HA2 -0.198 3.763 3.960 0.001 0.000 0.226 1769 G HA3 -0.198 3.763 3.960 0.001 0.000 0.226 1769 G C -0.312 174.709 174.900 0.202 0.000 0.996 1769 G CA -0.241 44.920 45.100 0.102 0.000 0.626 1769 G HN 0.630 nan 8.290 nan 0.000 0.509 1770 D N 1.217 121.707 120.400 0.150 0.000 2.488 1770 D HA 0.345 4.986 4.640 0.001 0.000 0.238 1770 D C 0.685 177.087 176.300 0.170 0.000 1.138 1770 D CA 0.460 54.541 54.000 0.135 0.000 0.873 1770 D CB 0.723 41.562 40.800 0.065 0.000 1.183 1770 D HN 0.548 nan 8.370 nan 0.000 0.458 1771 Q N 1.751 121.609 119.800 0.097 0.000 2.261 1771 Q HA 0.322 4.662 4.340 0.001 0.000 0.252 1771 Q C -0.454 175.434 176.000 -0.187 0.000 0.915 1771 Q CA -0.562 55.099 55.803 -0.237 0.000 0.915 1771 Q CB 0.745 29.300 28.738 -0.305 0.000 1.204 1771 Q HN 0.449 nan 8.270 nan 0.000 0.421 1772 I N 5.963 126.385 120.570 -0.246 0.000 2.337 1772 I HA -0.002 4.168 4.170 0.001 0.000 0.291 1772 I C 0.595 176.621 176.117 -0.152 0.000 1.046 1772 I CA -0.025 61.190 61.300 -0.143 0.000 1.324 1772 I CB 0.792 38.724 38.000 -0.113 0.000 1.409 1772 I HN 0.734 nan 8.210 nan 0.000 0.494 1773 L N 5.847 127.011 121.223 -0.098 0.000 2.316 1773 L HA 0.331 4.672 4.340 0.001 0.000 0.207 1773 L C 0.516 177.351 176.870 -0.060 0.000 1.070 1773 L CA 0.609 55.400 54.840 -0.081 0.000 0.820 1773 L CB 0.236 42.264 42.059 -0.053 0.000 0.992 1773 L HN 0.587 nan 8.230 nan 0.000 0.466 1774 M N -0.124 119.447 119.600 -0.048 0.000 2.413 1774 M HA 0.490 4.970 4.480 0.001 0.000 0.287 1774 M C -2.128 174.153 176.300 -0.031 0.000 1.186 1774 M CA -0.429 54.849 55.300 -0.035 0.000 0.927 1774 M CB 2.838 35.423 32.600 -0.026 0.000 1.715 1774 M HN -0.329 nan 8.290 nan 0.000 0.478 1775 V N 4.936 124.834 119.914 -0.027 0.000 2.443 1775 V HA 0.396 4.517 4.120 0.001 0.000 0.293 1775 V C -0.251 175.833 176.094 -0.016 0.000 1.021 1775 V CA -0.765 61.522 62.300 -0.022 0.000 0.848 1775 V CB 1.621 33.430 31.823 -0.023 0.000 0.998 1775 V HN 1.045 nan 8.190 nan 0.000 0.424 1776 N N 4.272 122.964 118.700 -0.013 0.000 2.707 1776 N HA -0.240 4.500 4.740 0.001 0.000 0.253 1776 N C 1.253 176.757 175.510 -0.010 0.000 0.998 1776 N CA 1.530 54.574 53.050 -0.010 0.000 0.751 1776 N CB -0.809 37.673 38.487 -0.009 0.000 0.920 1776 N HN 1.526 nan 8.380 nan 0.000 0.539 1777 G N -0.795 107.998 108.800 -0.012 0.000 2.199 1777 G HA2 -0.346 3.614 3.960 0.001 0.000 0.254 1777 G HA3 -0.346 3.614 3.960 0.001 0.000 0.254 1777 G C -0.155 174.738 174.900 -0.012 0.000 0.982 1777 G CA 0.538 45.632 45.100 -0.011 0.000 0.632 1777 G HN 0.633 nan 8.290 nan 0.000 0.529 1778 E N 1.100 121.291 120.200 -0.014 0.000 2.200 1778 E HA 0.417 4.767 4.350 0.001 0.000 0.283 1778 E C -0.624 175.963 176.600 -0.020 0.000 1.015 1778 E CA -0.750 55.641 56.400 -0.016 0.000 0.819 1778 E CB 0.549 30.240 29.700 -0.015 0.000 1.081 1778 E HN 0.119 nan 8.360 nan 0.000 0.397 1779 D N 3.719 124.107 120.400 -0.020 0.000 2.401 1779 D HA -0.017 4.624 4.640 0.001 0.000 0.254 1779 D C 0.206 176.488 176.300 -0.030 0.000 1.192 1779 D CA 0.004 53.989 54.000 -0.024 0.000 0.885 1779 D CB 1.148 41.936 40.800 -0.019 0.000 1.147 1779 D HN 0.247 nan 8.370 nan 0.000 0.478 1780 V N 1.655 121.544 119.914 -0.041 0.000 2.991 1780 V HA 0.319 4.439 4.120 0.001 0.000 0.355 1780 V C 1.626 177.678 176.094 -0.069 0.000 1.384 1780 V CA -0.453 61.818 62.300 -0.050 0.000 1.171 1780 V CB -0.114 31.677 31.823 -0.053 0.000 1.190 1780 V HN 0.377 nan 8.190 nan 0.000 0.540 1781 R N 1.071 121.534 120.500 -0.062 0.000 2.127 1781 R HA -0.035 4.305 4.340 0.001 0.000 0.238 1781 R C 1.827 178.092 176.300 -0.058 0.000 1.134 1781 R CA 1.860 57.917 56.100 -0.072 0.000 0.975 1781 R CB -0.132 30.141 30.300 -0.045 0.000 0.865 1781 R HN 0.732 nan 8.270 nan 0.000 0.447 1782 N N -0.119 118.559 118.700 -0.036 0.000 2.204 1782 N HA 0.116 4.856 4.740 0.001 0.000 0.219 1782 N C -0.745 174.755 175.510 -0.018 0.000 1.151 1782 N CA -0.311 52.728 53.050 -0.019 0.000 0.867 1782 N CB 0.640 39.121 38.487 -0.009 0.000 1.043 1782 N HN 0.064 nan 8.380 nan 0.000 0.516 1783 A N 0.562 123.364 122.820 -0.030 0.000 2.287 1783 A HA 0.371 4.691 4.320 0.001 0.000 0.273 1783 A C 0.609 178.183 177.584 -0.017 0.000 1.091 1783 A CA -0.264 51.758 52.037 -0.024 0.000 0.817 1783 A CB 0.367 19.348 19.000 -0.032 0.000 1.069 1783 A HN 0.342 nan 8.150 nan 0.000 0.492 1784 T N -1.321 113.229 114.554 -0.007 0.000 2.899 1784 T HA 0.278 4.628 4.350 0.001 0.000 0.284 1784 T C 0.969 175.670 174.700 0.002 0.000 1.004 1784 T CA 0.169 62.272 62.100 0.004 0.000 1.043 1784 T CB 1.117 69.990 68.868 0.007 0.000 1.013 1784 T HN 0.732 nan 8.240 nan 0.000 0.518 1785 Q N 0.526 120.335 119.800 0.015 0.000 2.112 1785 Q HA -0.230 4.110 4.340 0.001 0.000 0.206 1785 Q C 2.277 178.283 176.000 0.009 0.000 0.987 1785 Q CA 2.520 58.333 55.803 0.017 0.000 0.858 1785 Q CB -0.303 28.456 28.738 0.033 0.000 0.905 1785 Q HN 0.914 nan 8.270 nan 0.000 0.420 1786 E N -0.574 119.631 120.200 0.009 0.000 2.072 1786 E HA -0.103 4.248 4.350 0.001 0.000 0.191 1786 E C 1.981 178.581 176.600 0.001 0.000 0.985 1786 E CA 0.896 57.300 56.400 0.006 0.000 0.801 1786 E CB -1.196 28.508 29.700 0.006 0.000 0.750 1786 E HN 0.615 nan 8.360 nan 0.000 0.452 1787 A N 1.163 123.982 122.820 -0.001 0.000 1.858 1787 A HA -0.067 4.253 4.320 0.001 0.000 0.216 1787 A C 2.710 180.289 177.584 -0.009 0.000 1.190 1787 A CA 1.870 53.904 52.037 -0.005 0.000 0.617 1787 A CB -1.026 17.970 19.000 -0.007 0.000 0.827 1787 A HN 0.386 nan 8.150 nan 0.000 0.443 1788 V N -0.040 119.866 119.914 -0.014 0.000 2.407 1788 V HA -0.234 3.886 4.120 0.001 0.000 0.248 1788 V C 3.026 179.113 176.094 -0.012 0.000 1.055 1788 V CA 1.895 64.183 62.300 -0.019 0.000 1.049 1788 V CB -1.360 30.444 31.823 -0.032 0.000 0.662 1788 V HN 0.621 nan 8.190 nan 0.000 0.455 1789 A N 0.219 123.036 122.820 -0.006 0.000 1.877 1789 A HA -0.118 4.202 4.320 0.001 0.000 0.216 1789 A C 2.457 180.039 177.584 -0.002 0.000 1.186 1789 A CA 2.128 54.164 52.037 -0.002 0.000 0.620 1789 A CB -0.857 18.146 19.000 0.004 0.000 0.822 1789 A HN 0.570 nan 8.150 nan 0.000 0.443 1790 A N -0.557 122.262 122.820 -0.002 0.000 1.908 1790 A HA -0.059 4.262 4.320 0.001 0.000 0.218 1790 A C 2.139 179.720 177.584 -0.004 0.000 1.181 1790 A CA 1.808 53.843 52.037 -0.002 0.000 0.627 1790 A CB -0.635 18.364 19.000 -0.002 0.000 0.818 1790 A HN 0.688 nan 8.150 nan 0.000 0.445 1791 L N -0.187 121.033 121.223 -0.006 0.000 1.994 1791 L HA -0.118 4.223 4.340 0.001 0.000 0.208 1791 L C 2.315 179.181 176.870 -0.007 0.000 1.071 1791 L CA 1.796 56.632 54.840 -0.008 0.000 0.745 1791 L CB -0.597 41.455 42.059 -0.011 0.000 0.892 1791 L HN 0.409 nan 8.230 nan 0.000 0.431 1792 L N -0.750 120.469 121.223 -0.008 0.000 2.083 1792 L HA -0.231 4.109 4.340 0.001 0.000 0.209 1792 L C 2.586 179.454 176.870 -0.004 0.000 1.083 1792 L CA 1.441 56.278 54.840 -0.006 0.000 0.752 1792 L CB -0.590 41.466 42.059 -0.007 0.000 0.899 1792 L HN 0.266 nan 8.230 nan 0.000 0.433 1793 K N -0.739 119.659 120.400 -0.003 0.000 2.097 1793 K HA -0.132 4.189 4.320 0.001 0.000 0.206 1793 K C 1.992 178.591 176.600 -0.002 0.000 1.049 1793 K CA 1.412 57.698 56.287 -0.001 0.000 0.933 1793 K CB -0.237 32.263 32.500 -0.000 0.000 0.717 1793 K HN 0.373 nan 8.250 nan 0.000 0.442 1794 C N 1.028 120.326 119.300 -0.003 0.000 2.594 1794 C HA 0.136 4.596 4.460 0.001 0.000 0.265 1794 C C 0.974 175.962 174.990 -0.003 0.000 1.351 1794 C CA -0.364 58.653 59.018 -0.003 0.000 1.744 1794 C CB -0.500 27.238 27.740 -0.003 0.000 1.890 1794 C HN 0.216 nan 8.230 nan 0.000 0.551 1795 S N 0.793 116.490 115.700 -0.004 0.000 2.580 1795 S HA 0.594 5.064 4.470 0.001 0.000 0.274 1795 S C -0.375 174.223 174.600 -0.003 0.000 1.329 1795 S CA 0.102 58.299 58.200 -0.004 0.000 1.036 1795 S CB 0.631 63.828 63.200 -0.005 0.000 0.919 1795 S HN 0.321 nan 8.310 nan 0.000 0.515 1796 L N 1.199 122.420 121.223 -0.003 0.000 2.333 1796 L HA 0.706 5.046 4.340 0.001 0.000 0.263 1796 L C 0.892 177.761 176.870 -0.002 0.000 1.014 1796 L CA -0.489 54.350 54.840 -0.002 0.000 0.820 1796 L CB 1.662 43.719 42.059 -0.002 0.000 1.352 1796 L HN 0.923 nan 8.230 nan 0.000 0.421 1797 G N 1.168 109.967 108.800 -0.002 0.000 2.527 1797 G HA2 -0.250 3.710 3.960 0.001 0.000 0.268 1797 G HA3 -0.250 3.710 3.960 0.001 0.000 0.268 1797 G C -0.128 174.770 174.900 -0.002 0.000 1.175 1797 G CA -0.097 45.002 45.100 -0.002 0.000 0.962 1797 G HN 0.548 nan 8.290 nan 0.000 0.560 1798 T N 1.128 115.680 114.554 -0.002 0.000 2.794 1798 T HA 0.486 4.836 4.350 0.001 0.000 0.296 1798 T C 0.285 174.983 174.700 -0.004 0.000 0.949 1798 T CA 0.060 62.158 62.100 -0.003 0.000 1.101 1798 T CB 1.445 70.311 68.868 -0.003 0.000 0.905 1798 T HN 0.919 nan 8.240 nan 0.000 0.516 1799 V N 4.643 124.554 119.914 -0.004 0.000 2.347 1799 V HA 0.313 4.434 4.120 0.001 0.000 0.280 1799 V C 0.491 176.582 176.094 -0.006 0.000 1.021 1799 V CA -0.750 61.547 62.300 -0.006 0.000 0.847 1799 V CB 1.373 33.193 31.823 -0.006 0.000 0.990 1799 V HN 0.925 nan 8.190 nan 0.000 0.444 1800 T N 7.274 121.823 114.554 -0.007 0.000 2.733 1800 T HA 0.602 4.952 4.350 0.001 0.000 0.294 1800 T C -0.242 174.452 174.700 -0.010 0.000 0.956 1800 T CA -0.174 61.921 62.100 -0.008 0.000 0.987 1800 T CB 0.387 69.251 68.868 -0.007 0.000 0.920 1800 T HN 0.350 nan 8.240 nan 0.000 0.470 1801 L N 3.370 124.587 121.223 -0.011 0.000 2.307 1801 L HA 0.519 4.859 4.340 0.001 0.000 0.284 1801 L C 0.153 177.014 176.870 -0.015 0.000 1.023 1801 L CA -1.086 53.745 54.840 -0.015 0.000 0.810 1801 L CB 1.376 43.426 42.059 -0.015 0.000 1.231 1801 L HN 0.402 nan 8.230 nan 0.000 0.423 1802 E N 3.447 123.636 120.200 -0.019 0.000 2.156 1802 E HA 0.480 4.830 4.350 0.001 0.000 0.279 1802 E C -0.555 176.031 176.600 -0.024 0.000 0.965 1802 E CA -0.364 56.025 56.400 -0.018 0.000 0.789 1802 E CB 2.410 32.100 29.700 -0.017 0.000 1.098 1802 E HN 0.378 nan 8.360 nan 0.000 0.397 1803 V N -0.883 119.021 119.914 -0.016 0.000 3.001 1803 V HA 0.967 5.087 4.120 0.001 0.000 0.314 1803 V C 0.097 176.188 176.094 -0.004 0.000 1.099 1803 V CA -0.981 61.309 62.300 -0.018 0.000 0.989 1803 V CB 2.127 33.945 31.823 -0.009 0.000 1.040 1803 V HN 0.564 nan 8.190 nan 0.000 0.434 1804 G N 2.228 111.029 108.800 0.002 0.000 2.478 1804 G HA2 0.575 4.536 3.960 0.001 0.000 0.317 1804 G HA3 0.575 4.536 3.960 0.001 0.000 0.317 1804 G C -0.479 174.452 174.900 0.052 0.000 1.259 1804 G CA -0.979 44.136 45.100 0.026 0.000 0.933 1804 G HN 0.687 nan 8.290 nan 0.000 0.478 1805 R N 1.839 122.367 120.500 0.047 0.000 2.442 1805 R HA 0.164 4.504 4.340 0.001 0.000 0.291 1805 R C -0.220 176.122 176.300 0.071 0.000 1.069 1805 R CA -0.301 55.831 56.100 0.052 0.000 1.022 1805 R CB 1.155 31.474 30.300 0.031 0.000 0.976 1805 R HN 0.293 nan 8.270 nan 0.000 0.443 1806 I N 2.629 123.251 120.570 0.086 0.000 2.354 1806 I HA 0.092 4.262 4.170 0.001 0.000 0.286 1806 I C 0.909 177.055 176.117 0.049 0.000 1.007 1806 I CA -0.414 60.947 61.300 0.101 0.000 1.167 1806 I CB 1.099 39.192 38.000 0.155 0.000 1.320 1806 I HN 0.544 nan 8.210 nan 0.000 0.458 1807 S N 4.620 120.339 115.700 0.032 0.000 2.652 1807 S HA 0.567 5.037 4.470 0.001 0.000 0.270 1807 S C 0.111 174.691 174.600 -0.033 0.000 1.243 1807 S CA -0.446 57.728 58.200 -0.043 0.000 0.999 1807 S CB 1.411 64.531 63.200 -0.134 0.000 0.973 1807 S HN 0.563 nan 8.310 nan 0.000 0.544 1808 T N 2.347 116.847 114.554 -0.089 0.000 2.772 1808 T HA 0.370 4.721 4.350 0.001 0.000 0.288 1808 T C -1.083 173.553 174.700 -0.107 0.000 0.994 1808 T CA -0.161 61.919 62.100 -0.034 0.000 0.951 1808 T CB 0.010 68.864 68.868 -0.024 0.000 0.933 1808 T HN 0.525 nan 8.240 nan 0.000 0.447 1809 Y N 2.609 122.905 120.300 -0.008 0.000 2.359 1809 Y HA 0.450 5.000 4.550 0.000 0.000 0.330 1809 Y C 0.836 176.731 175.900 -0.007 0.000 1.143 1809 Y CA -0.258 57.839 58.100 -0.005 0.000 1.318 1809 Y CB 0.612 39.070 38.460 -0.003 0.000 1.234 1809 Y HN 0.514 nan 8.280 nan 0.000 0.522 1810 V N 0.000 119.973 119.914 0.098 0.000 2.409 1810 V HA 0.000 4.120 4.120 0.001 0.000 0.244 1810 V CA 0.000 62.334 62.300 0.056 0.000 1.235 1810 V CB 0.000 31.830 31.823 0.011 0.000 1.184 1810 V HN 0.000 nan 8.190 nan 0.000 0.556