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 3io2_1_A DATA FIRST_RESID 1726 DATA SEQUENCE SPGDSRRLSI QRAIQSLVHA AQCRNANCSL PSCQKMKRVV QHTKGCKRKT DATA SEQUENCE NGGCPICKQL IALAAYHAKH CQENKCPVPF CLNIKQKLRQ QQLQHRLQQA DATA SEQUENCE QMLRRRMAS 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 1726 S HA 0.000 nan 4.470 nan 0.000 0.327 1726 S C 0.000 174.596 174.600 -0.006 0.000 1.055 1726 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 1726 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 1727 P HA 0.177 nan 4.420 nan 0.000 0.224 1727 P C 1.558 178.853 177.300 -0.008 0.000 1.157 1727 P CA 1.400 64.496 63.100 -0.006 0.000 0.799 1727 P CB -0.572 31.126 31.700 -0.004 0.000 0.809 1728 G N 0.993 109.789 108.800 -0.006 0.000 2.414 1728 G HA2 -0.204 3.756 3.960 0.000 0.000 0.215 1728 G HA3 -0.204 3.756 3.960 0.000 0.000 0.215 1728 G C 1.198 176.091 174.900 -0.011 0.000 1.188 1728 G CA 0.764 45.860 45.100 -0.006 0.000 0.783 1728 G HN 0.145 nan 8.290 nan 0.000 0.537 1729 D N 0.118 120.512 120.400 -0.011 0.000 2.219 1729 D HA -0.030 4.610 4.640 0.000 0.000 0.205 1729 D C 2.563 178.851 176.300 -0.019 0.000 0.970 1729 D CA 0.939 54.931 54.000 -0.013 0.000 0.851 1729 D CB -0.039 40.755 40.800 -0.010 0.000 0.943 1729 D HN 0.264 nan 8.370 nan 0.000 0.488 1730 S N -0.273 115.416 115.700 -0.018 0.000 2.362 1730 S HA -0.076 4.394 4.470 0.000 0.000 0.221 1730 S C 1.895 176.477 174.600 -0.030 0.000 1.032 1730 S CA 0.562 58.749 58.200 -0.021 0.000 0.973 1730 S CB 0.217 63.407 63.200 -0.016 0.000 0.849 1730 S HN 0.127 nan 8.310 nan 0.000 0.465 1731 R N 0.633 121.113 120.500 -0.033 0.000 2.073 1731 R HA 0.002 4.342 4.340 0.000 0.000 0.234 1731 R C 2.589 178.843 176.300 -0.076 0.000 1.134 1731 R CA 1.308 57.379 56.100 -0.050 0.000 0.952 1731 R CB -0.254 30.021 30.300 -0.041 0.000 0.850 1731 R HN 0.282 nan 8.270 nan 0.000 0.433 1732 R N 0.488 120.950 120.500 -0.063 0.000 2.080 1732 R HA -0.149 4.191 4.340 0.000 0.000 0.236 1732 R C 2.442 178.704 176.300 -0.065 0.000 1.137 1732 R CA 1.663 57.721 56.100 -0.071 0.000 0.943 1732 R CB -0.538 29.739 30.300 -0.038 0.000 0.846 1732 R HN 0.326 nan 8.270 nan 0.000 0.431 1733 L N 0.194 121.391 121.223 -0.045 0.000 2.021 1733 L HA -0.273 4.067 4.340 0.000 0.000 0.215 1733 L C 2.410 179.254 176.870 -0.044 0.000 1.074 1733 L CA 1.925 56.743 54.840 -0.037 0.000 0.760 1733 L CB -0.447 41.595 42.059 -0.028 0.000 0.889 1733 L HN 0.270 nan 8.230 nan 0.000 0.433 1734 S N -0.415 115.254 115.700 -0.053 0.000 2.371 1734 S HA -0.112 4.358 4.470 0.000 0.000 0.224 1734 S C 1.893 176.452 174.600 -0.068 0.000 1.029 1734 S CA 0.903 59.073 58.200 -0.051 0.000 0.978 1734 S CB -0.170 63.002 63.200 -0.047 0.000 0.833 1734 S HN 0.408 nan 8.310 nan 0.000 0.466 1735 I N 1.147 121.647 120.570 -0.116 0.000 2.226 1735 I HA -0.218 3.952 4.170 0.000 0.000 0.245 1735 I C 2.667 178.728 176.117 -0.094 0.000 1.100 1735 I CA 1.324 62.522 61.300 -0.172 0.000 1.374 1735 I CB -0.311 37.465 38.000 -0.373 0.000 1.057 1735 I HN 0.386 nan 8.210 nan 0.000 0.413 1736 Q N 0.130 119.891 119.800 -0.065 0.000 2.123 1736 Q HA -0.114 4.226 4.340 0.000 0.000 0.199 1736 Q C 2.342 178.340 176.000 -0.003 0.000 0.966 1736 Q CA 1.026 56.819 55.803 -0.017 0.000 0.845 1736 Q CB -0.029 28.701 28.738 -0.014 0.000 0.907 1736 Q HN 0.422 nan 8.270 nan 0.000 0.439 1737 R N 0.167 120.658 120.500 -0.015 0.000 2.096 1737 R HA -0.084 4.256 4.340 0.000 0.000 0.235 1737 R C 2.241 178.542 176.300 0.001 0.000 1.127 1737 R CA 1.176 57.271 56.100 -0.008 0.000 0.968 1737 R CB -0.379 29.913 30.300 -0.014 0.000 0.861 1737 R HN 0.201 nan 8.270 nan 0.000 0.440 1738 A N 1.420 124.238 122.820 -0.003 0.000 1.873 1738 A HA -0.123 4.197 4.320 0.000 0.000 0.215 1738 A C 2.179 179.778 177.584 0.026 0.000 1.186 1738 A CA 1.119 53.161 52.037 0.009 0.000 0.616 1738 A CB -0.435 18.565 19.000 0.001 0.000 0.823 1738 A HN 0.159 nan 8.150 nan 0.000 0.442 1739 I N -0.541 120.052 120.570 0.039 0.000 2.226 1739 I HA -0.304 3.866 4.170 0.000 0.000 0.245 1739 I C 2.815 178.960 176.117 0.047 0.000 1.100 1739 I CA 1.782 63.120 61.300 0.063 0.000 1.374 1739 I CB -0.278 37.798 38.000 0.127 0.000 1.057 1739 I HN 0.563 nan 8.210 nan 0.000 0.413 1740 Q N 0.599 120.429 119.800 0.050 0.000 2.135 1740 Q HA -0.208 4.132 4.340 0.000 0.000 0.204 1740 Q C 2.177 178.210 176.000 0.055 0.000 0.981 1740 Q CA 2.143 57.976 55.803 0.050 0.000 0.856 1740 Q CB 0.051 28.809 28.738 0.032 0.000 0.902 1740 Q HN 0.404 nan 8.270 nan 0.000 0.425 1741 S N 0.675 116.402 115.700 0.044 0.000 2.406 1741 S HA -0.051 4.419 4.470 0.000 0.000 0.228 1741 S C 1.767 176.413 174.600 0.077 0.000 1.020 1741 S CA 0.590 58.830 58.200 0.067 0.000 0.965 1741 S CB -0.129 63.096 63.200 0.042 0.000 0.798 1741 S HN 0.399 nan 8.310 nan 0.000 0.488 1742 L N 1.302 122.542 121.223 0.029 0.000 2.056 1742 L HA -0.058 4.282 4.340 0.000 0.000 0.207 1742 L C 2.159 179.004 176.870 -0.042 0.000 1.078 1742 L CA 1.146 55.981 54.840 -0.009 0.000 0.749 1742 L CB -0.366 41.668 42.059 -0.041 0.000 0.901 1742 L HN 0.202 nan 8.230 nan 0.000 0.433 1743 V N -0.555 119.329 119.914 -0.049 0.000 2.407 1743 V HA -0.331 3.789 4.120 0.000 0.000 0.248 1743 V C 2.369 178.464 176.094 0.003 0.000 1.055 1743 V CA 2.091 64.358 62.300 -0.056 0.000 1.049 1743 V CB -0.764 31.058 31.823 -0.002 0.000 0.662 1743 V HN 0.592 nan 8.190 nan 0.000 0.455 1744 H N 0.925 119.982 119.070 -0.021 0.000 2.270 1744 H HA -0.094 4.462 4.556 0.000 0.000 0.299 1744 H C 2.139 177.459 175.328 -0.013 0.000 1.077 1744 H CA 2.176 58.218 56.048 -0.011 0.000 1.294 1744 H CB -0.363 29.395 29.762 -0.006 0.000 1.371 1744 H HN 0.317 nan 8.280 nan 0.000 0.491 1745 A N 0.804 123.555 122.820 -0.115 0.000 2.019 1745 A HA 0.013 4.333 4.320 0.000 0.000 0.219 1745 A C 2.500 179.993 177.584 -0.151 0.000 1.164 1745 A CA 1.371 53.320 52.037 -0.147 0.000 0.644 1745 A CB -1.199 17.806 19.000 0.008 0.000 0.805 1745 A HN 0.642 nan 8.150 nan 0.000 0.449 1746 A N -0.479 122.272 122.820 -0.115 0.000 2.178 1746 A HA -0.024 4.296 4.320 0.000 0.000 0.218 1746 A C 1.744 179.262 177.584 -0.110 0.000 1.157 1746 A CA 1.713 53.693 52.037 -0.096 0.000 0.689 1746 A CB -0.261 18.689 19.000 -0.083 0.000 0.787 1746 A HN 0.726 nan 8.150 nan 0.000 0.465 1747 Q N -2.303 117.400 119.800 -0.161 0.000 2.103 1747 Q HA 0.293 4.633 4.340 0.000 0.000 0.219 1747 Q C 0.233 176.131 176.000 -0.170 0.000 0.784 1747 Q CA -0.026 55.699 55.803 -0.130 0.000 1.014 1747 Q CB -1.372 27.310 28.738 -0.093 0.000 1.183 1747 Q HN 0.321 nan 8.270 nan 0.000 0.469 1748 C N 1.842 120.979 119.300 -0.271 0.000 2.576 1748 C HA 0.489 4.949 4.460 0.000 0.000 0.401 1748 C C 0.685 175.603 174.990 -0.120 0.000 1.314 1748 C CA -0.260 58.591 59.018 -0.278 0.000 1.855 1748 C CB 0.021 27.464 27.740 -0.495 0.000 2.537 1748 C HN 0.662 nan 8.230 nan 0.000 0.578 1749 R N 3.268 123.727 120.500 -0.067 0.000 2.596 1749 R HA 0.216 4.556 4.340 0.000 0.000 0.369 1749 R C -0.330 175.962 176.300 -0.013 0.000 1.042 1749 R CA -0.249 55.829 56.100 -0.036 0.000 1.120 1749 R CB -0.034 30.247 30.300 -0.031 0.000 1.353 1749 R HN 0.636 nan 8.270 nan 0.000 0.564 1750 N N 1.009 119.709 118.700 0.000 0.000 2.462 1750 N HA 0.157 4.897 4.740 0.000 0.000 0.242 1750 N C 0.474 175.996 175.510 0.020 0.000 1.010 1750 N CA 0.015 53.075 53.050 0.017 0.000 0.939 1750 N CB 1.833 40.342 38.487 0.037 0.000 1.127 1750 N HN 0.164 nan 8.380 nan 0.000 0.509 1751 A N 3.277 126.104 122.820 0.012 0.000 2.067 1751 A HA -0.086 4.234 4.320 0.000 0.000 0.219 1751 A C 0.924 178.519 177.584 0.018 0.000 1.158 1751 A CA 0.909 52.954 52.037 0.014 0.000 0.661 1751 A CB -0.121 18.884 19.000 0.008 0.000 0.801 1751 A HN 0.520 nan 8.150 nan 0.000 0.452 1752 N N 0.143 118.854 118.700 0.018 0.000 3.103 1752 N HA 0.199 4.939 4.740 0.000 0.000 0.305 1752 N C -0.756 174.773 175.510 0.032 0.000 1.232 1752 N CA 0.090 53.152 53.050 0.021 0.000 1.190 1752 N CB -0.338 38.158 38.487 0.016 0.000 1.461 1752 N HN 0.455 nan 8.380 nan 0.000 0.538 1753 C N 0.385 119.710 119.300 0.042 0.000 2.529 1753 C HA 0.701 5.161 4.460 0.000 0.000 0.329 1753 C C 1.088 176.103 174.990 0.040 0.000 1.194 1753 C CA -0.524 58.532 59.018 0.063 0.000 1.779 1753 C CB 0.955 28.770 27.740 0.125 0.000 2.322 1753 C HN 0.580 nan 8.230 nan 0.000 0.500 1754 S N 2.879 118.592 115.700 0.023 0.000 3.009 1754 S HA 0.298 4.768 4.470 0.000 0.000 0.254 1754 S C -0.335 174.258 174.600 -0.012 0.000 1.004 1754 S CA -0.307 57.897 58.200 0.006 0.000 1.119 1754 S CB -0.602 62.599 63.200 0.002 0.000 1.075 1754 S HN 0.706 nan 8.310 nan 0.000 0.618 1755 L N 2.418 123.623 121.223 -0.030 0.000 2.513 1755 L HA 0.249 4.589 4.340 0.000 0.000 0.272 1755 L C -1.292 175.564 176.870 -0.023 0.000 1.187 1755 L CA -1.556 53.246 54.840 -0.063 0.000 0.895 1755 L CB 0.214 42.176 42.059 -0.161 0.000 1.147 1755 L HN 0.078 nan 8.230 nan 0.000 0.483 1756 P HA -0.167 nan 4.420 nan 0.000 0.216 1756 P C 1.265 178.566 177.300 0.002 0.000 1.154 1756 P CA 1.172 64.267 63.100 -0.008 0.000 0.865 1756 P CB 0.233 31.926 31.700 -0.011 0.000 0.789 1757 S N -1.837 113.864 115.700 0.001 0.000 2.522 1757 S HA -0.095 4.375 4.470 0.000 0.000 0.227 1757 S C 1.970 176.595 174.600 0.041 0.000 0.986 1757 S CA 0.539 58.749 58.200 0.017 0.000 0.929 1757 S CB -1.329 61.880 63.200 0.016 0.000 0.769 1757 S HN 0.293 nan 8.310 nan 0.000 0.529 1758 C N 1.675 121.009 119.300 0.056 0.000 2.432 1758 C HA -0.100 4.360 4.460 0.000 0.000 0.277 1758 C C 2.750 177.781 174.990 0.068 0.000 1.249 1758 C CA 1.112 60.195 59.018 0.108 0.000 1.725 1758 C CB -1.164 26.667 27.740 0.152 0.000 2.028 1758 C HN 0.629 nan 8.230 nan 0.000 0.477 1759 Q N 0.252 120.080 119.800 0.046 0.000 2.050 1759 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 1759 Q C 2.309 178.325 176.000 0.027 0.000 0.980 1759 Q CA 1.709 57.531 55.803 0.033 0.000 0.840 1759 Q CB -0.110 28.643 28.738 0.024 0.000 0.898 1759 Q HN 0.666 nan 8.270 nan 0.000 0.424 1760 K N -0.295 120.120 120.400 0.025 0.000 2.057 1760 K HA -0.114 4.206 4.320 0.000 0.000 0.207 1760 K C 2.165 178.780 176.600 0.025 0.000 1.049 1760 K CA 1.202 57.502 56.287 0.020 0.000 0.931 1760 K CB -0.096 32.413 32.500 0.015 0.000 0.714 1760 K HN 0.307 nan 8.250 nan 0.000 0.440 1761 M N 1.112 120.731 119.600 0.032 0.000 2.175 1761 M HA -0.123 4.357 4.480 0.000 0.000 0.264 1761 M C 2.163 178.480 176.300 0.028 0.000 1.063 1761 M CA 1.385 56.705 55.300 0.033 0.000 1.119 1761 M CB -0.560 32.065 32.600 0.042 0.000 1.377 1761 M HN 0.086 nan 8.290 nan 0.000 0.415 1762 K N 0.086 120.501 120.400 0.026 0.000 2.032 1762 K HA -0.165 4.155 4.320 0.000 0.000 0.209 1762 K C 2.121 178.734 176.600 0.021 0.000 1.048 1762 K CA 1.311 57.605 56.287 0.012 0.000 0.927 1762 K CB 0.069 32.574 32.500 0.009 0.000 0.712 1762 K HN 0.163 nan 8.250 nan 0.000 0.441 1763 R N 0.215 120.733 120.500 0.028 0.000 2.083 1763 R HA -0.125 4.215 4.340 0.000 0.000 0.237 1763 R C 2.319 178.658 176.300 0.066 0.000 1.137 1763 R CA 1.314 57.438 56.100 0.041 0.000 0.951 1763 R CB -0.924 29.395 30.300 0.032 0.000 0.851 1763 R HN 0.146 nan 8.270 nan 0.000 0.434 1764 V N 0.982 120.927 119.914 0.051 0.000 2.490 1764 V HA -0.179 3.941 4.120 0.000 0.000 0.250 1764 V C 2.461 178.619 176.094 0.107 0.000 1.061 1764 V CA 1.399 63.739 62.300 0.066 0.000 1.064 1764 V CB -0.205 31.640 31.823 0.037 0.000 0.670 1764 V HN 0.071 nan 8.190 nan 0.000 0.461 1765 V N -0.615 119.337 119.914 0.062 0.000 2.488 1765 V HA -0.179 3.941 4.120 0.000 0.000 0.246 1765 V C 2.493 178.602 176.094 0.026 0.000 1.046 1765 V CA 1.402 63.723 62.300 0.035 0.000 1.053 1765 V CB -0.540 31.281 31.823 -0.004 0.000 0.679 1765 V HN 0.540 nan 8.190 nan 0.000 0.458 1766 Q N -0.046 119.775 119.800 0.034 0.000 2.124 1766 Q HA -0.259 4.081 4.340 0.000 0.000 0.202 1766 Q C 2.166 178.182 176.000 0.026 0.000 0.977 1766 Q CA 2.230 58.043 55.803 0.017 0.000 0.850 1766 Q CB -0.616 28.135 28.738 0.021 0.000 0.901 1766 Q HN 0.882 nan 8.270 nan 0.000 0.429 1767 H N 0.847 119.914 119.070 -0.004 0.000 2.352 1767 H HA -0.089 4.467 4.556 0.000 0.000 0.299 1767 H C 1.717 177.047 175.328 0.003 0.000 1.097 1767 H CA 2.317 58.368 56.048 0.005 0.000 1.311 1767 H CB 0.096 29.870 29.762 0.020 0.000 1.377 1767 H HN 0.130 nan 8.280 nan 0.000 0.504 1768 T N 1.447 116.013 114.554 0.020 0.000 2.821 1768 T HA -0.109 4.241 4.350 0.000 0.000 0.267 1768 T C 1.813 176.412 174.700 -0.168 0.000 1.046 1768 T CA 1.227 63.291 62.100 -0.059 0.000 1.139 1768 T CB -0.012 68.849 68.868 -0.012 0.000 0.871 1768 T HN 0.309 nan 8.240 nan 0.000 0.454 1769 K N 1.222 121.540 120.400 -0.135 0.000 2.113 1769 K HA -0.043 4.277 4.320 0.000 0.000 0.208 1769 K C 2.452 178.970 176.600 -0.136 0.000 1.047 1769 K CA 1.518 57.728 56.287 -0.127 0.000 0.928 1769 K CB -0.962 31.483 32.500 -0.091 0.000 0.716 1769 K HN 0.494 nan 8.250 nan 0.000 0.446 1770 G N 0.144 108.839 108.800 -0.175 0.000 2.777 1770 G HA2 -0.091 3.869 3.960 0.000 0.000 0.211 1770 G HA3 -0.091 3.869 3.960 0.000 0.000 0.211 1770 G C 0.298 175.080 174.900 -0.196 0.000 1.149 1770 G CA -0.128 44.874 45.100 -0.163 0.000 0.785 1770 G HN 0.338 nan 8.290 nan 0.000 0.536 1771 C N 1.468 120.598 119.300 -0.283 0.000 2.281 1771 C HA 0.542 5.002 4.460 0.000 0.000 0.336 1771 C C 1.709 176.650 174.990 -0.082 0.000 1.217 1771 C CA -0.767 58.115 59.018 -0.227 0.000 1.730 1771 C CB 0.064 27.587 27.740 -0.362 0.000 2.338 1771 C HN 0.475 nan 8.230 nan 0.000 0.521 1772 K N 2.800 123.174 120.400 -0.044 0.000 2.116 1772 K HA -0.061 4.259 4.320 0.000 0.000 0.203 1772 K C 2.334 178.946 176.600 0.020 0.000 1.052 1772 K CA 1.257 57.537 56.287 -0.013 0.000 0.952 1772 K CB 0.027 32.519 32.500 -0.012 0.000 0.729 1772 K HN 0.797 nan 8.250 nan 0.000 0.446 1773 R N 1.493 122.012 120.500 0.031 0.000 2.115 1773 R HA -0.005 4.335 4.340 0.000 0.000 0.226 1773 R C 0.392 176.739 176.300 0.079 0.000 1.100 1773 R CA 0.612 56.741 56.100 0.048 0.000 0.980 1773 R CB -0.305 30.023 30.300 0.046 0.000 0.875 1773 R HN -0.062 nan 8.270 nan 0.000 0.445 1774 K N -0.363 120.106 120.400 0.115 0.000 2.102 1774 K HA -0.288 4.032 4.320 0.000 0.000 0.126 1774 K C 1.348 178.017 176.600 0.115 0.000 1.412 1774 K CA 2.392 58.792 56.287 0.189 0.000 0.569 1774 K CB -1.507 31.164 32.500 0.285 0.000 0.531 1774 K HN 0.472 nan 8.250 nan 0.000 0.961 1775 T N -1.223 113.372 114.554 0.068 0.000 3.043 1775 T HA -0.004 4.346 4.350 0.000 0.000 0.263 1775 T C 1.438 176.141 174.700 0.005 0.000 1.094 1775 T CA 1.194 63.290 62.100 -0.007 0.000 1.127 1775 T CB -0.133 68.676 68.868 -0.099 0.000 0.905 1775 T HN 0.281 nan 8.240 nan 0.000 0.490 1776 N N 2.022 120.736 118.700 0.023 0.000 2.309 1776 N HA 0.035 4.775 4.740 0.000 0.000 0.182 1776 N C 1.861 177.382 175.510 0.018 0.000 1.018 1776 N CA 1.234 54.294 53.050 0.016 0.000 0.876 1776 N CB -0.555 37.947 38.487 0.023 0.000 0.972 1776 N HN 0.656 nan 8.380 nan 0.000 0.434 1777 G N -1.062 107.756 108.800 0.029 0.000 3.284 1777 G HA2 0.319 4.279 3.960 0.000 0.000 0.236 1777 G HA3 0.319 4.279 3.960 0.000 0.000 0.236 1777 G C 0.875 175.791 174.900 0.027 0.000 1.158 1777 G CA 0.241 45.358 45.100 0.028 0.000 0.774 1777 G HN 0.376 nan 8.290 nan 0.000 0.545 1778 G N -0.763 108.050 108.800 0.020 0.000 2.160 1778 G HA2 -0.318 3.642 3.960 0.000 0.000 0.251 1778 G HA3 -0.318 3.642 3.960 0.000 0.000 0.251 1778 G C 0.710 175.625 174.900 0.025 0.000 1.008 1778 G CA 0.243 45.352 45.100 0.014 0.000 0.724 1778 G HN 1.102 nan 8.290 nan 0.000 0.514 1779 C N 1.784 121.113 119.300 0.048 0.000 2.633 1779 C HA 0.453 4.913 4.460 0.000 0.000 0.415 1779 C C 0.533 175.546 174.990 0.037 0.000 1.393 1779 C CA -0.648 58.412 59.018 0.070 0.000 1.700 1779 C CB 0.511 28.340 27.740 0.148 0.000 2.541 1779 C HN 0.418 nan 8.230 nan 0.000 0.603 1780 P HA -0.000 nan 4.420 nan 0.000 0.230 1780 P C 1.538 178.820 177.300 -0.030 0.000 1.168 1780 P CA 1.221 64.313 63.100 -0.014 0.000 0.793 1780 P CB 0.146 31.834 31.700 -0.020 0.000 0.851 1781 I N -0.103 120.428 120.570 -0.065 0.000 2.193 1781 I HA -0.201 3.969 4.170 0.000 0.000 0.240 1781 I C 2.417 178.547 176.117 0.021 0.000 1.084 1781 I CA 1.323 62.568 61.300 -0.091 0.000 1.365 1781 I CB -0.799 37.002 38.000 -0.333 0.000 1.064 1781 I HN -0.011 nan 8.210 nan 0.000 0.410 1782 C N 0.575 119.943 119.300 0.113 0.000 2.419 1782 C HA -0.151 4.309 4.460 0.000 0.000 0.281 1782 C C 2.770 177.732 174.990 -0.046 0.000 1.336 1782 C CA 0.751 59.883 59.018 0.190 0.000 1.770 1782 C CB -1.045 26.896 27.740 0.334 0.000 1.929 1782 C HN 0.449 nan 8.230 nan 0.000 0.509 1783 K N 0.411 120.785 120.400 -0.044 0.000 2.097 1783 K HA -0.156 4.164 4.320 0.000 0.000 0.205 1783 K C 2.204 178.751 176.600 -0.088 0.000 1.050 1783 K CA 1.292 57.520 56.287 -0.099 0.000 0.938 1783 K CB -0.071 32.395 32.500 -0.057 0.000 0.718 1783 K HN 0.369 nan 8.250 nan 0.000 0.442 1784 Q N 0.373 120.152 119.800 -0.036 0.000 2.083 1784 Q HA -0.093 4.247 4.340 0.000 0.000 0.198 1784 Q C 2.032 178.039 176.000 0.013 0.000 0.969 1784 Q CA 1.101 56.899 55.803 -0.008 0.000 0.838 1784 Q CB -0.180 28.562 28.738 0.007 0.000 0.900 1784 Q HN 0.400 nan 8.270 nan 0.000 0.436 1785 L N -1.958 119.292 121.223 0.045 0.000 2.492 1785 L HA 0.144 4.484 4.340 0.000 0.000 0.223 1785 L C 1.890 178.809 176.870 0.081 0.000 1.132 1785 L CA 0.994 55.902 54.840 0.113 0.000 0.850 1785 L CB -1.151 41.014 42.059 0.177 0.000 0.966 1785 L HN 0.029 nan 8.230 nan 0.000 0.454 1786 I N 0.163 120.609 120.570 -0.206 0.000 2.546 1786 I HA -0.150 4.020 4.170 0.000 0.000 0.255 1786 I C 2.463 178.492 176.117 -0.145 0.000 1.163 1786 I CA 0.987 62.066 61.300 -0.369 0.000 1.457 1786 I CB 0.086 37.560 38.000 -0.876 0.000 1.092 1786 I HN 0.356 nan 8.210 nan 0.000 0.434 1787 A N 0.593 123.353 122.820 -0.100 0.000 1.929 1787 A HA -0.136 4.184 4.320 0.000 0.000 0.216 1787 A C 2.284 179.893 177.584 0.042 0.000 1.176 1787 A CA 0.996 52.993 52.037 -0.067 0.000 0.628 1787 A CB -0.690 18.296 19.000 -0.023 0.000 0.816 1787 A HN 0.484 nan 8.150 nan 0.000 0.444 1788 L N -0.780 120.526 121.223 0.138 0.000 2.093 1788 L HA -0.163 4.177 4.340 0.000 0.000 0.208 1788 L C 2.950 179.961 176.870 0.235 0.000 1.085 1788 L CA 1.253 56.242 54.840 0.249 0.000 0.755 1788 L CB -0.438 41.720 42.059 0.166 0.000 0.904 1788 L HN 0.460 nan 8.230 nan 0.000 0.435 1789 A N -0.371 122.556 122.820 0.177 0.000 1.930 1789 A HA -0.148 4.173 4.320 0.000 0.000 0.217 1789 A C 2.448 180.146 177.584 0.190 0.000 1.175 1789 A CA 1.459 53.630 52.037 0.223 0.000 0.627 1789 A CB -0.569 18.584 19.000 0.256 0.000 0.815 1789 A HN 0.482 nan 8.150 nan 0.000 0.443 1790 A N -1.133 121.716 122.820 0.049 0.000 1.908 1790 A HA -0.150 4.170 4.320 0.000 0.000 0.218 1790 A C 2.035 179.573 177.584 -0.077 0.000 1.181 1790 A CA 1.555 53.550 52.037 -0.071 0.000 0.627 1790 A CB -0.905 17.968 19.000 -0.212 0.000 0.818 1790 A HN 0.635 nan 8.150 nan 0.000 0.445 1791 Y N -1.391 118.940 120.300 0.052 0.000 2.403 1791 Y HA -0.219 4.331 4.550 0.000 0.000 0.291 1791 Y C 2.424 178.383 175.900 0.098 0.000 1.143 1791 Y CA 1.627 59.761 58.100 0.056 0.000 1.257 1791 Y CB -0.279 38.227 38.460 0.077 0.000 0.984 1791 Y HN 0.743 nan 8.280 nan 0.000 0.550 1792 H N -1.054 118.123 119.070 0.178 0.000 2.486 1792 H HA 0.181 4.737 4.556 0.000 0.000 0.287 1792 H C 2.029 177.413 175.328 0.094 0.000 1.010 1792 H CA 1.004 57.143 56.048 0.153 0.000 1.324 1792 H CB -0.024 29.817 29.762 0.132 0.000 1.446 1792 H HN 0.098 nan 8.280 nan 0.000 0.537 1793 A N 0.999 123.747 122.820 -0.120 0.000 2.016 1793 A HA -0.000 4.320 4.320 0.000 0.000 0.217 1793 A C 2.222 179.679 177.584 -0.212 0.000 1.162 1793 A CA 0.767 52.676 52.037 -0.213 0.000 0.662 1793 A CB -0.425 18.564 19.000 -0.019 0.000 0.812 1793 A HN 0.400 nan 8.150 nan 0.000 0.450 1794 K N -0.715 119.549 120.400 -0.226 0.000 2.103 1794 K HA -0.225 4.095 4.320 0.000 0.000 0.207 1794 K C 1.440 177.827 176.600 -0.355 0.000 1.048 1794 K CA 1.991 58.089 56.287 -0.316 0.000 0.930 1794 K CB -0.206 32.030 32.500 -0.439 0.000 0.716 1794 K HN 0.775 nan 8.250 nan 0.000 0.444 1795 H N -1.786 117.221 119.070 -0.105 0.000 2.595 1795 H HA 0.086 4.642 4.556 0.000 0.000 0.265 1795 H C 0.540 175.791 175.328 -0.128 0.000 0.953 1795 H CA -0.402 55.593 56.048 -0.089 0.000 1.197 1795 H CB 0.361 30.095 29.762 -0.047 0.000 1.438 1795 H HN 0.129 nan 8.280 nan 0.000 0.531 1796 C N 2.101 121.301 119.300 -0.168 0.000 2.633 1796 C HA -0.011 4.449 4.460 0.000 0.000 0.415 1796 C C 1.170 176.129 174.990 -0.052 0.000 1.393 1796 C CA 0.253 59.163 59.018 -0.181 0.000 1.700 1796 C CB -0.263 27.229 27.740 -0.412 0.000 2.541 1796 C HN 0.613 nan 8.230 nan 0.000 0.603 1797 Q N 2.115 121.913 119.800 -0.002 0.000 2.179 1797 Q HA 0.203 4.543 4.340 0.000 0.000 0.213 1797 Q C -0.020 175.993 176.000 0.022 0.000 0.833 1797 Q CA 0.076 55.886 55.803 0.011 0.000 0.990 1797 Q CB 0.469 29.218 28.738 0.019 0.000 1.132 1797 Q HN 0.779 nan 8.270 nan 0.000 0.493 1798 E N 0.951 121.172 120.200 0.034 0.000 2.167 1798 E HA 0.110 4.460 4.350 0.000 0.000 0.284 1798 E C 0.332 176.954 176.600 0.037 0.000 1.016 1798 E CA -0.231 56.196 56.400 0.045 0.000 0.817 1798 E CB 0.632 30.376 29.700 0.074 0.000 1.080 1798 E HN 0.164 nan 8.360 nan 0.000 0.397 1799 N N 2.569 121.285 118.700 0.027 0.000 2.216 1799 N HA -0.071 4.669 4.740 0.000 0.000 0.183 1799 N C 0.073 175.596 175.510 0.022 0.000 1.017 1799 N CA 1.026 54.089 53.050 0.021 0.000 0.861 1799 N CB 0.319 38.815 38.487 0.015 0.000 0.986 1799 N HN 0.310 nan 8.380 nan 0.000 0.428 1800 K N 0.975 121.388 120.400 0.021 0.000 3.095 1800 K HA 0.123 4.443 4.320 0.000 0.000 0.220 1800 K C -0.530 176.082 176.600 0.020 0.000 1.216 1800 K CA -0.299 55.997 56.287 0.016 0.000 1.167 1800 K CB -0.013 32.492 32.500 0.008 0.000 1.199 1800 K HN 0.053 nan 8.250 nan 0.000 0.458 1801 C N 3.521 122.844 119.300 0.038 0.000 2.633 1801 C HA 0.112 4.572 4.460 0.000 0.000 0.415 1801 C C -0.714 174.294 174.990 0.030 0.000 1.393 1801 C CA -1.040 58.012 59.018 0.058 0.000 1.700 1801 C CB -0.125 27.684 27.740 0.115 0.000 2.541 1801 C HN 0.480 nan 8.230 nan 0.000 0.603 1802 P HA 0.090 nan 4.420 nan 0.000 0.261 1802 P C 0.038 177.310 177.300 -0.045 0.000 1.352 1802 P CA 0.119 63.203 63.100 -0.027 0.000 0.891 1802 P CB -0.084 31.594 31.700 -0.037 0.000 1.383 1803 V N 3.245 123.140 119.914 -0.031 0.000 2.529 1803 V HA 0.089 4.209 4.120 0.000 0.000 0.292 1803 V C -1.946 174.123 176.094 -0.042 0.000 1.028 1803 V CA -1.080 61.185 62.300 -0.058 0.000 1.074 1803 V CB 0.025 31.769 31.823 -0.131 0.000 0.958 1803 V HN 0.069 nan 8.190 nan 0.000 0.481 1804 P HA 0.160 nan 4.420 nan 0.000 0.265 1804 P C 0.134 177.353 177.300 -0.135 0.000 1.193 1804 P CA 0.243 63.180 63.100 -0.272 0.000 0.765 1804 P CB 0.055 31.555 31.700 -0.334 0.000 0.823 1805 F N -0.975 118.992 119.950 0.029 0.000 2.705 1805 F HA -0.337 4.190 4.527 0.000 0.000 0.413 1805 F C 2.074 177.902 175.800 0.046 0.000 0.588 1805 F CA 0.920 58.939 58.000 0.032 0.000 1.187 1805 F CB -2.601 36.417 39.000 0.030 0.000 1.737 1805 F HN 0.333 nan 8.300 nan 0.000 0.285 1806 C N 0.479 119.897 119.300 0.198 0.000 2.413 1806 C HA -0.143 4.317 4.460 0.000 0.000 0.276 1806 C C 2.781 177.843 174.990 0.119 0.000 1.236 1806 C CA 1.615 60.748 59.018 0.191 0.000 1.735 1806 C CB -1.312 26.569 27.740 0.236 0.000 2.031 1806 C HN 0.537 nan 8.230 nan 0.000 0.474 1807 L N 2.060 123.334 121.223 0.084 0.000 2.012 1807 L HA -0.136 4.204 4.340 0.000 0.000 0.210 1807 L C 2.055 178.962 176.870 0.063 0.000 1.073 1807 L CA 2.533 57.406 54.840 0.055 0.000 0.748 1807 L CB -1.447 40.631 42.059 0.031 0.000 0.891 1807 L HN 0.475 nan 8.230 nan 0.000 0.431 1808 N N -0.408 118.347 118.700 0.092 0.000 2.061 1808 N HA -0.245 4.495 4.740 0.000 0.000 0.193 1808 N C 1.864 177.419 175.510 0.076 0.000 1.030 1808 N CA 1.887 54.997 53.050 0.100 0.000 0.856 1808 N CB -0.354 38.236 38.487 0.172 0.000 1.023 1808 N HN 0.382 nan 8.380 nan 0.000 0.424 1809 I N 1.026 121.648 120.570 0.086 0.000 2.493 1809 I HA -0.209 3.961 4.170 0.000 0.000 0.254 1809 I C 2.036 178.162 176.117 0.014 0.000 1.160 1809 I CA 1.075 62.399 61.300 0.039 0.000 1.445 1809 I CB -0.008 38.016 38.000 0.039 0.000 1.086 1809 I HN 0.118 nan 8.210 nan 0.000 0.433 1810 K N 0.077 120.491 120.400 0.022 0.000 2.076 1810 K HA -0.116 4.204 4.320 0.000 0.000 0.204 1810 K C 2.138 178.742 176.600 0.008 0.000 1.051 1810 K CA 0.965 57.255 56.287 0.005 0.000 0.949 1810 K CB -0.134 32.371 32.500 0.009 0.000 0.726 1810 K HN 0.293 nan 8.250 nan 0.000 0.443 1811 Q N 1.083 120.894 119.800 0.018 0.000 2.077 1811 Q HA -0.230 4.110 4.340 0.000 0.000 0.206 1811 Q C 2.083 178.090 176.000 0.011 0.000 0.989 1811 Q CA 1.845 57.658 55.803 0.016 0.000 0.853 1811 Q CB -0.081 28.670 28.738 0.023 0.000 0.907 1811 Q HN 0.182 nan 8.270 nan 0.000 0.418 1812 K N 0.418 120.824 120.400 0.010 0.000 2.147 1812 K HA -0.158 4.162 4.320 0.000 0.000 0.205 1812 K C 1.884 178.480 176.600 -0.007 0.000 1.049 1812 K CA 0.835 57.123 56.287 0.001 0.000 0.936 1812 K CB -0.020 32.478 32.500 -0.004 0.000 0.722 1812 K HN 0.142 nan 8.250 nan 0.000 0.446 1813 L N 0.472 121.689 121.223 -0.011 0.000 2.044 1813 L HA -0.114 4.226 4.340 0.000 0.000 0.205 1813 L C 2.426 179.292 176.870 -0.007 0.000 1.075 1813 L CA 0.977 55.806 54.840 -0.018 0.000 0.747 1813 L CB -0.192 41.850 42.059 -0.028 0.000 0.903 1813 L HN 0.056 nan 8.230 nan 0.000 0.435 1814 R N -0.362 120.138 120.500 -0.001 0.000 2.113 1814 R HA -0.262 4.078 4.340 0.000 0.000 0.244 1814 R C 2.180 178.487 176.300 0.012 0.000 1.142 1814 R CA 1.650 57.755 56.100 0.007 0.000 0.953 1814 R CB -0.825 29.480 30.300 0.008 0.000 0.860 1814 R HN 0.310 nan 8.270 nan 0.000 0.438 1815 Q N 0.122 119.927 119.800 0.010 0.000 2.167 1815 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 1815 Q C 1.917 177.927 176.000 0.017 0.000 0.970 1815 Q CA 1.576 57.386 55.803 0.012 0.000 0.855 1815 Q CB -0.030 28.713 28.738 0.009 0.000 0.911 1815 Q HN 0.366 nan 8.270 nan 0.000 0.438 1816 Q N -0.567 119.240 119.800 0.012 0.000 2.119 1816 Q HA -0.147 4.193 4.340 0.000 0.000 0.201 1816 Q C 1.942 177.970 176.000 0.046 0.000 0.972 1816 Q CA 1.639 57.451 55.803 0.015 0.000 0.847 1816 Q CB 0.133 28.866 28.738 -0.010 0.000 0.903 1816 Q HN 0.500 nan 8.270 nan 0.000 0.433 1817 Q N -0.476 119.350 119.800 0.044 0.000 2.079 1817 Q HA -0.112 4.228 4.340 0.000 0.000 0.200 1817 Q C 1.983 178.039 176.000 0.092 0.000 0.974 1817 Q CA 1.039 56.894 55.803 0.086 0.000 0.840 1817 Q CB -0.006 28.766 28.738 0.056 0.000 0.898 1817 Q HN 0.324 nan 8.270 nan 0.000 0.430 1818 L N 0.386 121.639 121.223 0.049 0.000 2.042 1818 L HA -0.275 4.065 4.340 0.000 0.000 0.210 1818 L C 2.382 179.272 176.870 0.033 0.000 1.076 1818 L CA 1.547 56.405 54.840 0.031 0.000 0.749 1818 L CB -0.219 41.851 42.059 0.018 0.000 0.893 1818 L HN 0.230 nan 8.230 nan 0.000 0.432 1819 Q N -1.734 118.095 119.800 0.048 0.000 2.123 1819 Q HA -0.228 4.112 4.340 0.000 0.000 0.199 1819 Q C 2.124 178.165 176.000 0.068 0.000 0.966 1819 Q CA 1.356 57.185 55.803 0.044 0.000 0.845 1819 Q CB -0.118 28.643 28.738 0.039 0.000 0.907 1819 Q HN 0.489 nan 8.270 nan 0.000 0.439 1820 H N 0.812 119.878 119.070 -0.006 0.000 2.321 1820 H HA -0.043 4.513 4.556 0.000 0.000 0.300 1820 H C 1.766 177.092 175.328 -0.005 0.000 1.087 1820 H CA 1.811 57.855 56.048 -0.006 0.000 1.319 1820 H CB 0.176 29.934 29.762 -0.007 0.000 1.379 1820 H HN 0.039 nan 8.280 nan 0.000 0.501 1821 R N -0.252 120.153 120.500 -0.158 0.000 2.103 1821 R HA -0.141 4.199 4.340 0.000 0.000 0.242 1821 R C 2.520 178.742 176.300 -0.130 0.000 1.142 1821 R CA 1.690 57.683 56.100 -0.178 0.000 0.960 1821 R CB -0.434 29.824 30.300 -0.071 0.000 0.858 1821 R HN 0.359 nan 8.270 nan 0.000 0.439 1822 L N 0.229 121.410 121.223 -0.070 0.000 2.291 1822 L HA -0.156 4.184 4.340 0.000 0.000 0.214 1822 L C 2.568 179.406 176.870 -0.053 0.000 1.120 1822 L CA 1.038 55.850 54.840 -0.047 0.000 0.799 1822 L CB -0.218 41.829 42.059 -0.020 0.000 0.925 1822 L HN 0.236 nan 8.230 nan 0.000 0.446 1823 Q N -0.468 119.291 119.800 -0.068 0.000 2.049 1823 Q HA -0.201 4.139 4.340 0.000 0.000 0.198 1823 Q C 2.273 178.224 176.000 -0.081 0.000 0.971 1823 Q CA 1.298 57.071 55.803 -0.051 0.000 0.833 1823 Q CB 0.104 28.836 28.738 -0.010 0.000 0.896 1823 Q HN 0.485 nan 8.270 nan 0.000 0.434 1824 Q N -0.227 119.475 119.800 -0.162 0.000 2.045 1824 Q HA -0.240 4.100 4.340 0.000 0.000 0.206 1824 Q C 2.114 178.064 176.000 -0.084 0.000 0.991 1824 Q CA 1.509 57.227 55.803 -0.143 0.000 0.851 1824 Q CB -0.342 28.262 28.738 -0.222 0.000 0.911 1824 Q HN 0.429 nan 8.270 nan 0.000 0.418 1825 A N 0.947 123.721 122.820 -0.076 0.000 1.892 1825 A HA -0.316 4.004 4.320 0.000 0.000 0.218 1825 A C 2.080 179.643 177.584 -0.035 0.000 1.188 1825 A CA 1.942 53.951 52.037 -0.048 0.000 0.631 1825 A CB -0.681 18.295 19.000 -0.040 0.000 0.822 1825 A HN 0.324 nan 8.150 nan 0.000 0.447 1826 Q N -0.907 118.873 119.800 -0.034 0.000 2.084 1826 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 1826 Q C 2.043 178.032 176.000 -0.019 0.000 0.978 1826 Q CA 2.057 57.846 55.803 -0.022 0.000 0.844 1826 Q CB -0.383 28.345 28.738 -0.018 0.000 0.898 1826 Q HN 0.621 nan 8.270 nan 0.000 0.426 1827 M N -0.350 119.236 119.600 -0.024 0.000 2.080 1827 M HA -0.176 4.304 4.480 0.000 0.000 0.260 1827 M C 1.754 178.044 176.300 -0.016 0.000 1.068 1827 M CA 1.694 56.984 55.300 -0.018 0.000 1.109 1827 M CB -0.527 32.061 32.600 -0.020 0.000 1.342 1827 M HN 0.410 nan 8.290 nan 0.000 0.405 1828 L N -0.506 120.704 121.223 -0.021 0.000 2.093 1828 L HA -0.183 4.157 4.340 0.000 0.000 0.208 1828 L C 2.808 179.670 176.870 -0.013 0.000 1.085 1828 L CA 1.384 56.214 54.840 -0.017 0.000 0.755 1828 L CB -0.832 41.216 42.059 -0.019 0.000 0.904 1828 L HN 0.374 nan 8.230 nan 0.000 0.435 1829 R N 0.574 121.065 120.500 -0.014 0.000 2.075 1829 R HA -0.131 4.209 4.340 0.000 0.000 0.232 1829 R C 2.459 178.753 176.300 -0.009 0.000 1.126 1829 R CA 1.208 57.301 56.100 -0.011 0.000 0.963 1829 R CB -0.088 30.205 30.300 -0.012 0.000 0.858 1829 R HN 0.272 nan 8.270 nan 0.000 0.435 1830 R N 0.133 120.628 120.500 -0.009 0.000 2.091 1830 R HA -0.101 4.239 4.340 0.000 0.000 0.238 1830 R C 2.440 178.737 176.300 -0.006 0.000 1.136 1830 R CA 1.638 57.734 56.100 -0.006 0.000 0.959 1830 R CB -0.322 29.975 30.300 -0.006 0.000 0.856 1830 R HN 0.292 nan 8.270 nan 0.000 0.437 1831 R N 0.150 120.646 120.500 -0.006 0.000 2.127 1831 R HA -0.088 4.252 4.340 0.000 0.000 0.238 1831 R C 1.892 178.189 176.300 -0.005 0.000 1.134 1831 R CA 1.324 57.421 56.100 -0.005 0.000 0.975 1831 R CB -0.125 30.172 30.300 -0.006 0.000 0.865 1831 R HN 0.292 nan 8.270 nan 0.000 0.447 1832 M N -0.205 119.391 119.600 -0.006 0.000 2.428 1832 M HA 0.176 4.656 4.480 0.000 0.000 0.239 1832 M C 0.502 176.799 176.300 -0.004 0.000 1.121 1832 M CA -0.274 55.023 55.300 -0.005 0.000 1.019 1832 M CB 0.765 33.361 32.600 -0.006 0.000 1.485 1832 M HN -0.029 nan 8.290 nan 0.000 0.484 1833 A N 0.644 123.462 122.820 -0.004 0.000 2.332 1833 A HA 0.625 4.945 4.320 0.000 0.000 0.258 1833 A C 0.500 178.082 177.584 -0.003 0.000 1.087 1833 A CA -0.013 52.021 52.037 -0.004 0.000 0.802 1833 A CB 0.520 19.518 19.000 -0.004 0.000 1.042 1833 A HN 0.358 nan 8.150 nan 0.000 0.489 1834 S N 0.000 115.698 115.700 -0.003 0.000 2.498 1834 S HA 0.000 4.470 4.470 0.000 0.000 0.327 1834 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 1834 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 1834 S HN 0.000 nan 8.310 nan 0.000 0.517