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 2was_1_C DATA FIRST_RESID 1768 DATA SEQUENCE GVGVDVELIT SINVENDTFI ERNFTPQEIE YCSAQPSVQS SFAGTWSAKE DATA SEQUENCE AVFKSLGVXX XXXXXXLKDI EIVRTNKNAP AVELHGNAKK AAEEAGVTDV DATA SEQUENCE KVSISHDDLQ AVAVAVSTK 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 1768 G HA2 0.000 nan 3.960 nan 0.000 0.244 1768 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1768 G C 0.000 174.867 174.900 -0.055 0.000 0.946 1768 G CA 0.000 45.065 45.100 -0.058 0.000 0.502 1769 V N 0.963 120.842 119.914 -0.059 0.000 2.841 1769 V HA 1.002 5.123 4.120 0.001 0.000 0.310 1769 V C 0.036 176.094 176.094 -0.061 0.000 1.090 1769 V CA 0.333 62.603 62.300 -0.051 0.000 0.930 1769 V CB 2.198 33.999 31.823 -0.036 0.000 1.014 1769 V HN 1.739 nan 8.190 nan 0.000 0.425 1770 G N 3.313 112.081 108.800 -0.053 0.000 2.682 1770 G HA2 0.652 4.613 3.960 0.001 0.000 0.300 1770 G HA3 0.652 4.613 3.960 0.001 0.000 0.300 1770 G C -1.962 172.920 174.900 -0.029 0.000 1.391 1770 G CA -0.412 44.656 45.100 -0.053 0.000 0.990 1770 G HN 1.112 nan 8.290 nan 0.000 0.501 1771 V N 0.840 120.744 119.914 -0.017 0.000 2.789 1771 V HA 0.822 4.943 4.120 0.001 0.000 0.311 1771 V C -1.701 174.400 176.094 0.011 0.000 1.073 1771 V CA -0.745 61.555 62.300 -0.000 0.000 0.921 1771 V CB 2.396 34.222 31.823 0.006 0.000 1.009 1771 V HN 0.877 nan 8.190 nan 0.000 0.426 1772 D N 3.103 123.517 120.400 0.024 0.000 2.934 1772 D HA 0.590 5.231 4.640 0.001 0.000 0.230 1772 D C -1.806 174.536 176.300 0.071 0.000 1.204 1772 D CA -0.187 53.839 54.000 0.043 0.000 0.873 1772 D CB 2.366 43.179 40.800 0.021 0.000 1.645 1772 D HN 0.516 nan 8.370 nan 0.000 0.502 1773 V N 3.241 123.207 119.914 0.088 0.000 2.604 1773 V HA 0.654 4.775 4.120 0.001 0.000 0.305 1773 V C -1.368 174.804 176.094 0.131 0.000 1.043 1773 V CA -0.286 62.075 62.300 0.101 0.000 0.888 1773 V CB 1.745 33.614 31.823 0.076 0.000 0.995 1773 V HN 0.564 nan 8.190 nan 0.000 0.429 1774 E N 4.514 124.805 120.200 0.151 0.000 2.340 1774 E HA 0.407 4.758 4.350 0.001 0.000 0.273 1774 E C -1.370 175.303 176.600 0.120 0.000 0.891 1774 E CA -0.838 55.663 56.400 0.168 0.000 0.757 1774 E CB 2.786 32.646 29.700 0.266 0.000 1.231 1774 E HN 0.544 nan 8.360 nan 0.000 0.439 1775 L N 2.849 124.124 121.223 0.088 0.000 2.397 1775 L HA 0.095 4.436 4.340 0.001 0.000 0.271 1775 L C 1.540 178.441 176.870 0.051 0.000 1.148 1775 L CA 0.067 54.942 54.840 0.059 0.000 0.825 1775 L CB 0.379 42.459 42.059 0.033 0.000 1.117 1775 L HN 0.595 nan 8.230 nan 0.000 0.456 1776 I N 1.578 122.174 120.570 0.043 0.000 2.264 1776 I HA -0.229 3.941 4.170 0.001 0.000 0.248 1776 I C 1.972 178.090 176.117 0.000 0.000 1.111 1776 I CA 1.771 63.087 61.300 0.026 0.000 1.382 1776 I CB -1.445 36.562 38.000 0.011 0.000 1.060 1776 I HN 0.852 nan 8.210 nan 0.000 0.418 1777 T N -1.973 112.575 114.554 -0.011 0.000 3.160 1777 T HA -0.014 4.337 4.350 0.001 0.000 0.257 1777 T C 1.760 176.417 174.700 -0.071 0.000 1.147 1777 T CA 0.739 62.816 62.100 -0.038 0.000 1.064 1777 T CB -0.479 68.371 68.868 -0.031 0.000 0.949 1777 T HN 0.418 nan 8.240 nan 0.000 0.526 1778 S N 0.803 116.463 115.700 -0.068 0.000 2.481 1778 S HA 0.146 4.616 4.470 0.001 0.000 0.231 1778 S C 0.815 175.269 174.600 -0.243 0.000 0.996 1778 S CA -0.245 57.878 58.200 -0.129 0.000 0.942 1778 S CB -0.484 62.670 63.200 -0.076 0.000 0.768 1778 S HN 0.446 nan 8.310 nan 0.000 0.520 1779 I N 3.666 124.128 120.570 -0.180 0.000 2.297 1779 I HA 0.328 4.499 4.170 0.001 0.000 0.291 1779 I C -0.160 175.834 176.117 -0.204 0.000 1.033 1779 I CA -0.414 60.752 61.300 -0.222 0.000 1.253 1779 I CB 0.634 38.592 38.000 -0.070 0.000 1.396 1779 I HN 0.222 nan 8.210 nan 0.000 0.476 1780 N N 6.528 125.065 118.700 -0.271 0.000 2.437 1780 N HA 0.132 4.873 4.740 0.001 0.000 0.243 1780 N C 0.717 176.105 175.510 -0.204 0.000 1.041 1780 N CA -0.186 52.741 53.050 -0.204 0.000 0.940 1780 N CB 1.406 39.773 38.487 -0.201 0.000 1.133 1780 N HN 0.337 nan 8.380 nan 0.000 0.506 1781 V N 3.085 122.884 119.914 -0.193 0.000 2.809 1781 V HA -0.106 4.015 4.120 0.001 0.000 0.256 1781 V C 1.301 177.287 176.094 -0.180 0.000 1.080 1781 V CA 1.316 63.464 62.300 -0.253 0.000 1.102 1781 V CB -0.476 31.236 31.823 -0.185 0.000 0.705 1781 V HN 0.589 nan 8.190 nan 0.000 0.475 1782 E N 0.012 120.138 120.200 -0.123 0.000 2.427 1782 E HA -0.045 4.306 4.350 0.001 0.000 0.196 1782 E C 1.188 177.742 176.600 -0.076 0.000 1.028 1782 E CA 0.079 56.427 56.400 -0.086 0.000 0.864 1782 E CB -0.380 29.279 29.700 -0.068 0.000 0.813 1782 E HN 0.449 nan 8.360 nan 0.000 0.514 1783 N N 1.625 120.272 118.700 -0.088 0.000 2.605 1783 N HA -0.037 4.703 4.740 0.001 0.000 0.258 1783 N C -0.214 175.290 175.510 -0.010 0.000 1.156 1783 N CA 0.095 53.117 53.050 -0.047 0.000 1.008 1783 N CB 0.275 38.723 38.487 -0.064 0.000 1.354 1783 N HN -0.097 nan 8.380 nan 0.000 0.509 1784 D N 1.085 121.474 120.400 -0.018 0.000 2.178 1784 D HA -0.107 4.534 4.640 0.001 0.000 0.201 1784 D C 1.158 177.472 176.300 0.023 0.000 0.980 1784 D CA 1.296 55.289 54.000 -0.011 0.000 0.842 1784 D CB 0.174 40.968 40.800 -0.011 0.000 0.948 1784 D HN 0.487 nan 8.370 nan 0.000 0.472 1785 T N 0.285 114.863 114.554 0.041 0.000 2.708 1785 T HA -0.159 4.192 4.350 0.001 0.000 0.266 1785 T C 1.734 176.488 174.700 0.090 0.000 1.037 1785 T CA 0.821 62.955 62.100 0.056 0.000 1.146 1785 T CB -0.467 68.433 68.868 0.053 0.000 0.865 1785 T HN 0.162 nan 8.240 nan 0.000 0.435 1786 F N 1.952 121.882 119.950 -0.033 0.000 2.084 1786 F HA -0.049 4.479 4.527 0.002 0.000 0.296 1786 F C 1.975 177.811 175.800 0.060 0.000 1.111 1786 F CA 0.893 58.878 58.000 -0.026 0.000 1.224 1786 F CB -0.395 38.545 39.000 -0.101 0.000 0.991 1786 F HN -0.039 nan 8.300 nan 0.000 0.471 1787 I N 0.973 121.585 120.570 0.069 0.000 2.091 1787 I HA -0.315 3.856 4.170 0.001 0.000 0.239 1787 I C 2.518 178.726 176.117 0.152 0.000 1.061 1787 I CA 1.911 63.239 61.300 0.046 0.000 1.317 1787 I CB -1.576 36.314 38.000 -0.183 0.000 1.031 1787 I HN 0.335 nan 8.210 nan 0.000 0.401 1788 E N 0.998 121.237 120.200 0.065 0.000 2.347 1788 E HA -0.205 4.145 4.350 0.001 0.000 0.196 1788 E C 2.243 178.868 176.600 0.043 0.000 1.008 1788 E CA 0.528 56.972 56.400 0.074 0.000 0.852 1788 E CB 0.014 29.741 29.700 0.045 0.000 0.783 1788 E HN 0.425 nan 8.360 nan 0.000 0.505 1789 R N -0.170 120.323 120.500 -0.012 0.000 2.246 1789 R HA 0.048 4.388 4.340 0.001 0.000 0.199 1789 R C 1.134 177.368 176.300 -0.110 0.000 0.984 1789 R CA 0.622 56.692 56.100 -0.050 0.000 1.015 1789 R CB 0.213 30.483 30.300 -0.051 0.000 0.930 1789 R HN 0.048 nan 8.270 nan 0.000 0.475 1790 N N -0.874 117.717 118.700 -0.182 0.000 2.257 1790 N HA 0.081 4.822 4.740 0.001 0.000 0.200 1790 N C -0.924 174.307 175.510 -0.464 0.000 1.163 1790 N CA 0.210 53.040 53.050 -0.366 0.000 0.891 1790 N CB 0.778 38.873 38.487 -0.652 0.000 1.067 1790 N HN -0.043 nan 8.380 nan 0.000 0.497 1791 F N 1.159 121.124 119.950 0.025 0.000 2.495 1791 F HA 0.274 4.802 4.527 0.001 0.000 0.327 1791 F C 1.021 176.872 175.800 0.084 0.000 1.103 1791 F CA -1.098 56.968 58.000 0.110 0.000 0.949 1791 F CB 1.339 40.486 39.000 0.246 0.000 1.142 1791 F HN -0.243 nan 8.300 nan 0.000 0.457 1792 T N -0.205 114.489 114.554 0.233 0.000 2.860 1792 T HA 0.182 4.533 4.350 0.001 0.000 0.299 1792 T C -2.017 172.787 174.700 0.172 0.000 1.045 1792 T CA -1.484 60.710 62.100 0.157 0.000 1.071 1792 T CB 1.247 70.190 68.868 0.124 0.000 0.985 1792 T HN 0.295 nan 8.240 nan 0.000 0.537 1793 P HA -0.175 nan 4.420 nan 0.000 0.216 1793 P C 1.760 179.121 177.300 0.102 0.000 1.150 1793 P CA 1.384 64.546 63.100 0.104 0.000 0.843 1793 P CB 0.004 31.745 31.700 0.067 0.000 0.787 1794 Q N 0.743 120.599 119.800 0.094 0.000 2.050 1794 Q HA -0.219 4.122 4.340 0.001 0.000 0.202 1794 Q C 1.959 178.027 176.000 0.113 0.000 0.980 1794 Q CA 1.986 57.843 55.803 0.090 0.000 0.840 1794 Q CB -1.097 27.684 28.738 0.073 0.000 0.898 1794 Q HN 0.243 nan 8.270 nan 0.000 0.424 1795 E N 0.091 120.371 120.200 0.134 0.000 2.038 1795 E HA -0.178 4.173 4.350 0.001 0.000 0.195 1795 E C 2.117 178.765 176.600 0.080 0.000 1.000 1795 E CA 1.607 58.097 56.400 0.150 0.000 0.803 1795 E CB -0.275 29.598 29.700 0.288 0.000 0.750 1795 E HN 0.472 nan 8.360 nan 0.000 0.448 1796 I N 1.055 121.708 120.570 0.138 0.000 2.208 1796 I HA -0.308 3.863 4.170 0.001 0.000 0.245 1796 I C 2.649 178.793 176.117 0.044 0.000 1.097 1796 I CA 1.331 62.707 61.300 0.126 0.000 1.363 1796 I CB -0.255 37.888 38.000 0.238 0.000 1.051 1796 I HN 0.182 nan 8.210 nan 0.000 0.413 1797 E N 0.367 120.606 120.200 0.065 0.000 2.110 1797 E HA -0.291 4.060 4.350 0.001 0.000 0.193 1797 E C 2.255 178.859 176.600 0.007 0.000 0.988 1797 E CA 1.280 57.705 56.400 0.041 0.000 0.804 1797 E CB -0.205 29.530 29.700 0.058 0.000 0.745 1797 E HN 0.528 nan 8.360 nan 0.000 0.458 1798 Y N 0.547 120.797 120.300 -0.084 0.000 2.114 1798 Y HA -0.268 4.283 4.550 0.001 0.000 0.284 1798 Y C 2.311 178.106 175.900 -0.175 0.000 1.143 1798 Y CA 1.914 59.953 58.100 -0.102 0.000 1.135 1798 Y CB -0.570 37.839 38.460 -0.085 0.000 0.980 1798 Y HN 0.178 nan 8.280 nan 0.000 0.499 1799 C N -0.240 118.909 119.300 -0.252 0.000 2.429 1799 C HA -0.153 4.307 4.460 0.001 0.000 0.277 1799 C C 2.869 177.638 174.990 -0.369 0.000 1.262 1799 C CA 1.546 60.252 59.018 -0.521 0.000 1.733 1799 C CB -1.360 25.527 27.740 -1.423 0.000 2.010 1799 C HN 0.641 nan 8.230 nan 0.000 0.483 1800 S N 1.017 116.585 115.700 -0.220 0.000 2.419 1800 S HA -0.090 4.381 4.470 0.001 0.000 0.233 1800 S C 1.878 176.413 174.600 -0.109 0.000 1.016 1800 S CA 1.268 59.427 58.200 -0.067 0.000 0.974 1800 S CB -0.301 62.904 63.200 0.009 0.000 0.786 1800 S HN 0.747 nan 8.310 nan 0.000 0.492 1801 A N 0.585 123.292 122.820 -0.188 0.000 2.251 1801 A HA 0.166 4.487 4.320 0.001 0.000 0.209 1801 A C 0.825 178.277 177.584 -0.220 0.000 1.187 1801 A CA 0.091 52.019 52.037 -0.182 0.000 0.823 1801 A CB 0.093 18.980 19.000 -0.187 0.000 0.846 1801 A HN 0.263 nan 8.150 nan 0.000 0.486 1802 Q N -0.504 119.141 119.800 -0.258 0.000 2.221 1802 Q HA 0.297 4.638 4.340 0.001 0.000 0.242 1802 Q C -1.707 174.228 176.000 -0.108 0.000 0.940 1802 Q CA -2.187 53.485 55.803 -0.219 0.000 0.896 1802 Q CB 0.154 28.736 28.738 -0.259 0.000 1.226 1802 Q HN 0.064 nan 8.270 nan 0.000 0.463 1803 P HA -0.103 nan 4.420 nan 0.000 0.215 1803 P C 0.143 177.432 177.300 -0.018 0.000 1.153 1803 P CA 1.240 64.323 63.100 -0.028 0.000 0.853 1803 P CB 0.339 32.037 31.700 -0.003 0.000 0.788 1804 S N -1.127 114.563 115.700 -0.018 0.000 2.601 1804 S HA 0.254 4.725 4.470 0.001 0.000 0.312 1804 S C 0.934 175.513 174.600 -0.035 0.000 1.107 1804 S CA -0.653 57.535 58.200 -0.020 0.000 1.129 1804 S CB 0.160 63.349 63.200 -0.018 0.000 0.982 1804 S HN -0.279 nan 8.310 nan 0.000 0.469 1805 V N 5.295 125.205 119.914 -0.008 0.000 2.358 1805 V HA -0.154 3.966 4.120 0.001 0.000 0.246 1805 V C 2.691 178.863 176.094 0.130 0.000 1.047 1805 V CA 2.146 64.468 62.300 0.036 0.000 1.035 1805 V CB -0.667 31.209 31.823 0.089 0.000 0.658 1805 V HN 0.899 nan 8.190 nan 0.000 0.452 1806 Q N -0.176 119.677 119.800 0.088 0.000 2.084 1806 Q HA -0.194 4.147 4.340 0.001 0.000 0.202 1806 Q C 2.414 178.441 176.000 0.046 0.000 0.978 1806 Q CA 2.054 57.909 55.803 0.086 0.000 0.844 1806 Q CB -0.100 28.647 28.738 0.015 0.000 0.898 1806 Q HN 0.628 nan 8.270 nan 0.000 0.426 1807 S N 0.020 115.682 115.700 -0.063 0.000 2.382 1807 S HA -0.156 4.315 4.470 0.001 0.000 0.228 1807 S C 1.931 176.420 174.600 -0.184 0.000 1.027 1807 S CA 1.179 59.242 58.200 -0.228 0.000 0.991 1807 S CB -0.313 62.570 63.200 -0.529 0.000 0.823 1807 S HN 0.388 nan 8.310 nan 0.000 0.469 1808 S N 0.364 116.003 115.700 -0.100 0.000 2.356 1808 S HA -0.044 4.427 4.470 0.001 0.000 0.223 1808 S C 1.562 176.154 174.600 -0.013 0.000 1.032 1808 S CA 1.002 59.170 58.200 -0.054 0.000 1.005 1808 S CB -0.421 62.703 63.200 -0.127 0.000 0.867 1808 S HN 0.453 nan 8.310 nan 0.000 0.449 1809 F N 1.870 121.814 119.950 -0.010 0.000 2.171 1809 F HA 0.047 4.576 4.527 0.002 0.000 0.300 1809 F C 2.540 178.460 175.800 0.200 0.000 1.090 1809 F CA 0.921 58.906 58.000 -0.025 0.000 1.293 1809 F CB -0.791 38.089 39.000 -0.199 0.000 1.013 1809 F HN 0.271 nan 8.300 nan 0.000 0.486 1810 A N -0.072 122.940 122.820 0.319 0.000 1.930 1810 A HA -0.035 4.286 4.320 0.001 0.000 0.217 1810 A C 2.544 180.326 177.584 0.329 0.000 1.175 1810 A CA 1.700 53.921 52.037 0.307 0.000 0.627 1810 A CB -1.520 17.573 19.000 0.156 0.000 0.815 1810 A HN 0.401 nan 8.150 nan 0.000 0.443 1811 G N -1.217 107.722 108.800 0.232 0.000 2.394 1811 G HA2 -0.099 3.862 3.960 0.001 0.000 0.214 1811 G HA3 -0.099 3.862 3.960 0.001 0.000 0.214 1811 G C 1.553 176.601 174.900 0.246 0.000 1.176 1811 G CA 1.525 46.759 45.100 0.223 0.000 0.786 1811 G HN 0.410 nan 8.290 nan 0.000 0.533 1812 T N -0.165 114.562 114.554 0.288 0.000 2.833 1812 T HA -0.130 4.221 4.350 0.001 0.000 0.269 1812 T C 1.767 176.710 174.700 0.405 0.000 1.054 1812 T CA 0.930 63.219 62.100 0.315 0.000 1.135 1812 T CB -0.217 68.880 68.868 0.381 0.000 0.869 1812 T HN 0.513 nan 8.240 nan 0.000 0.466 1813 W N 1.819 123.345 121.300 0.377 0.000 2.381 1813 W HA -0.154 4.506 4.660 0.000 0.000 0.301 1813 W C 2.109 178.728 176.519 0.167 0.000 1.205 1813 W CA 1.149 58.668 57.345 0.291 0.000 1.285 1813 W CB -0.340 29.376 29.460 0.426 0.000 1.133 1813 W HN 0.226 nan 8.180 nan 0.000 0.521 1814 S N 1.031 116.874 115.700 0.238 0.000 2.382 1814 S HA -0.166 4.304 4.470 0.001 0.000 0.228 1814 S C 2.078 176.672 174.600 -0.010 0.000 1.027 1814 S CA 1.567 59.818 58.200 0.085 0.000 0.991 1814 S CB -0.759 62.535 63.200 0.156 0.000 0.823 1814 S HN 0.370 nan 8.310 nan 0.000 0.469 1815 A N 2.019 124.854 122.820 0.025 0.000 1.877 1815 A HA -0.137 4.184 4.320 0.001 0.000 0.216 1815 A C 2.066 179.607 177.584 -0.073 0.000 1.186 1815 A CA 1.539 53.571 52.037 -0.008 0.000 0.620 1815 A CB -0.485 18.527 19.000 0.019 0.000 0.822 1815 A HN 0.456 nan 8.150 nan 0.000 0.443 1816 K N -0.357 119.961 120.400 -0.136 0.000 2.032 1816 K HA -0.158 4.162 4.320 0.001 0.000 0.209 1816 K C 2.044 178.509 176.600 -0.225 0.000 1.048 1816 K CA 1.508 57.665 56.287 -0.217 0.000 0.927 1816 K CB -0.175 32.105 32.500 -0.366 0.000 0.712 1816 K HN 0.438 nan 8.250 nan 0.000 0.441 1817 E N 0.617 120.619 120.200 -0.331 0.000 2.051 1817 E HA -0.185 4.166 4.350 0.001 0.000 0.192 1817 E C 2.171 178.744 176.600 -0.045 0.000 0.991 1817 E CA 1.271 57.545 56.400 -0.209 0.000 0.799 1817 E CB -0.278 29.259 29.700 -0.272 0.000 0.748 1817 E HN 0.325 nan 8.360 nan 0.000 0.449 1818 A N 1.222 124.008 122.820 -0.057 0.000 1.892 1818 A HA -0.185 4.136 4.320 0.001 0.000 0.218 1818 A C 2.659 180.221 177.584 -0.037 0.000 1.188 1818 A CA 1.845 53.863 52.037 -0.033 0.000 0.631 1818 A CB -0.883 18.103 19.000 -0.023 0.000 0.822 1818 A HN 0.139 nan 8.150 nan 0.000 0.447 1819 V N -1.146 118.748 119.914 -0.033 0.000 2.261 1819 V HA -0.255 3.866 4.120 0.001 0.000 0.246 1819 V C 2.296 178.384 176.094 -0.010 0.000 1.047 1819 V CA 2.239 64.521 62.300 -0.030 0.000 1.015 1819 V CB -0.987 30.816 31.823 -0.033 0.000 0.642 1819 V HN 0.650 nan 8.190 nan 0.000 0.446 1820 F N 1.364 121.244 119.950 -0.116 0.000 2.120 1820 F HA -0.220 4.308 4.527 0.001 0.000 0.300 1820 F C 2.363 178.117 175.800 -0.077 0.000 1.095 1820 F CA 1.890 59.828 58.000 -0.103 0.000 1.249 1820 F CB -0.432 38.491 39.000 -0.129 0.000 0.995 1820 F HN 0.042 nan 8.300 nan 0.000 0.480 1821 K N 0.079 120.302 120.400 -0.295 0.000 2.103 1821 K HA -0.178 4.143 4.320 0.001 0.000 0.207 1821 K C 2.297 178.725 176.600 -0.286 0.000 1.048 1821 K CA 1.746 57.823 56.287 -0.350 0.000 0.930 1821 K CB -0.543 31.870 32.500 -0.145 0.000 0.716 1821 K HN 0.463 nan 8.250 nan 0.000 0.444 1822 S N 1.000 116.587 115.700 -0.187 0.000 2.453 1822 S HA -0.038 4.433 4.470 0.001 0.000 0.231 1822 S C 1.973 176.484 174.600 -0.148 0.000 1.005 1822 S CA 0.571 58.690 58.200 -0.135 0.000 0.949 1822 S CB -0.369 62.779 63.200 -0.087 0.000 0.774 1822 S HN 0.180 nan 8.310 nan 0.000 0.510 1823 L N 1.222 122.328 121.223 -0.195 0.000 2.109 1823 L HA 0.183 4.523 4.340 0.001 0.000 0.207 1823 L C 1.625 178.382 176.870 -0.188 0.000 1.086 1823 L CA 0.536 55.277 54.840 -0.164 0.000 0.760 1823 L CB -1.345 40.632 42.059 -0.136 0.000 0.910 1823 L HN 0.591 nan 8.230 nan 0.000 0.437 1824 G N 1.205 109.829 108.800 -0.292 0.000 2.438 1824 G HA2 -0.116 3.845 3.960 0.001 0.000 0.272 1824 G HA3 -0.116 3.845 3.960 0.001 0.000 0.272 1824 G C -0.276 174.515 174.900 -0.182 0.000 0.991 1824 G CA 0.278 45.235 45.100 -0.238 0.000 1.348 1824 G HN 0.282 nan 8.290 nan 0.000 0.483 1835 K N 0.564 120.880 120.400 -0.139 0.000 2.362 1835 K HA -0.129 4.192 4.320 0.001 0.000 0.200 1835 K C 1.069 177.658 176.600 -0.018 0.000 1.046 1835 K CA 1.173 57.410 56.287 -0.084 0.000 0.952 1835 K CB 0.322 32.795 32.500 -0.044 0.000 0.753 1835 K HN 0.274 nan 8.250 nan 0.000 0.466 1836 D N 0.859 121.241 120.400 -0.031 0.000 2.123 1836 D HA -0.126 4.515 4.640 0.001 0.000 0.196 1836 D C 0.483 176.775 176.300 -0.013 0.000 0.992 1836 D CA 1.043 55.051 54.000 0.013 0.000 0.833 1836 D CB 0.050 40.835 40.800 -0.025 0.000 0.954 1836 D HN 0.230 nan 8.370 nan 0.000 0.455 1837 I N 1.412 121.938 120.570 -0.074 0.000 2.281 1837 I HA 0.112 4.283 4.170 0.001 0.000 0.293 1837 I C 0.382 176.447 176.117 -0.086 0.000 1.085 1837 I CA -0.277 60.963 61.300 -0.100 0.000 1.257 1837 I CB 0.780 38.716 38.000 -0.106 0.000 1.430 1837 I HN -0.175 nan 8.210 nan 0.000 0.489 1838 E N 7.245 127.394 120.200 -0.085 0.000 2.179 1838 E HA 0.439 4.790 4.350 0.001 0.000 0.275 1838 E C -1.065 175.510 176.600 -0.042 0.000 0.945 1838 E CA -0.796 55.592 56.400 -0.019 0.000 0.792 1838 E CB 1.347 31.096 29.700 0.081 0.000 1.125 1838 E HN 0.371 nan 8.360 nan 0.000 0.397 1839 I N 5.493 126.052 120.570 -0.017 0.000 2.339 1839 I HA 0.156 4.327 4.170 0.001 0.000 0.290 1839 I C 0.081 176.154 176.117 -0.073 0.000 0.994 1839 I CA -0.943 60.330 61.300 -0.046 0.000 1.191 1839 I CB 0.895 38.875 38.000 -0.033 0.000 1.343 1839 I HN 0.348 nan 8.210 nan 0.000 0.458 1840 V N 5.411 125.272 119.914 -0.088 0.000 2.364 1840 V HA 0.617 4.738 4.120 0.001 0.000 0.272 1840 V C -0.032 175.945 176.094 -0.195 0.000 1.036 1840 V CA -0.655 61.577 62.300 -0.112 0.000 0.880 1840 V CB 0.859 32.649 31.823 -0.055 0.000 0.991 1840 V HN 0.721 nan 8.190 nan 0.000 0.460 1841 R N 3.681 123.957 120.500 -0.373 0.000 2.437 1841 R HA 0.750 5.091 4.340 0.001 0.000 0.310 1841 R C -0.305 175.774 176.300 -0.368 0.000 0.955 1841 R CA -0.263 55.492 56.100 -0.575 0.000 0.851 1841 R CB 2.194 31.715 30.300 -1.299 0.000 1.161 1841 R HN 0.966 nan 8.270 nan 0.000 0.446 1842 T N -0.305 114.194 114.554 -0.092 0.000 2.916 1842 T HA 0.318 4.668 4.350 0.001 0.000 0.298 1842 T C -0.200 174.575 174.700 0.125 0.000 1.031 1842 T CA -1.121 61.041 62.100 0.105 0.000 0.993 1842 T CB 1.212 70.120 68.868 0.066 0.000 1.045 1842 T HN 0.375 nan 8.240 nan 0.000 0.454 1843 N N 2.586 121.402 118.700 0.194 0.000 2.329 1843 N HA 0.063 4.804 4.740 0.001 0.000 0.237 1843 N C 0.506 176.057 175.510 0.069 0.000 1.258 1843 N CA 0.398 53.525 53.050 0.128 0.000 0.866 1843 N CB 0.222 38.770 38.487 0.102 0.000 1.102 1843 N HN 0.857 nan 8.380 nan 0.000 0.440 1844 K N -1.131 119.300 120.400 0.052 0.000 3.472 1844 K HA -0.177 4.144 4.320 0.001 0.000 0.315 1844 K C -0.705 175.910 176.600 0.024 0.000 1.320 1844 K CA 0.914 57.220 56.287 0.032 0.000 0.962 1844 K CB -0.987 31.529 32.500 0.026 0.000 1.251 1844 K HN 0.661 nan 8.250 nan 0.000 0.443 1845 N N -0.397 118.318 118.700 0.025 0.000 2.284 1845 N HA 0.455 5.196 4.740 0.001 0.000 0.289 1845 N C -0.934 174.578 175.510 0.002 0.000 1.179 1845 N CA -0.285 52.771 53.050 0.011 0.000 0.774 1845 N CB 1.869 40.360 38.487 0.006 0.000 1.548 1845 N HN 0.116 nan 8.380 nan 0.000 0.473 1846 A N 1.601 124.418 122.820 -0.005 0.000 2.425 1846 A HA 0.415 4.736 4.320 0.001 0.000 0.249 1846 A C -2.022 175.545 177.584 -0.029 0.000 1.084 1846 A CA -0.647 51.383 52.037 -0.013 0.000 0.781 1846 A CB -0.603 18.390 19.000 -0.011 0.000 1.019 1846 A HN 0.392 nan 8.150 nan 0.000 0.490 1847 P HA 0.376 nan 4.420 nan 0.000 0.268 1847 P C -0.461 176.807 177.300 -0.053 0.000 1.208 1847 P CA 0.174 63.235 63.100 -0.066 0.000 0.777 1847 P CB 0.680 32.342 31.700 -0.063 0.000 0.875 1848 A N 1.653 124.437 122.820 -0.061 0.000 2.365 1848 A HA 0.590 4.910 4.320 0.001 0.000 0.318 1848 A C -0.818 176.731 177.584 -0.058 0.000 1.091 1848 A CA -0.651 51.356 52.037 -0.050 0.000 0.763 1848 A CB 1.147 20.122 19.000 -0.041 0.000 1.248 1848 A HN 0.312 nan 8.150 nan 0.000 0.442 1849 V N 1.803 121.682 119.914 -0.058 0.000 2.439 1849 V HA 0.421 4.542 4.120 0.001 0.000 0.282 1849 V C -0.050 175.988 176.094 -0.094 0.000 1.039 1849 V CA -0.228 62.027 62.300 -0.074 0.000 0.913 1849 V CB 1.112 32.894 31.823 -0.068 0.000 0.983 1849 V HN 0.922 nan 8.190 nan 0.000 0.460 1850 E N 4.584 124.700 120.200 -0.140 0.000 2.244 1850 E HA 0.514 4.865 4.350 0.001 0.000 0.260 1850 E C -1.311 175.019 176.600 -0.450 0.000 0.884 1850 E CA -0.546 55.722 56.400 -0.219 0.000 0.777 1850 E CB 2.268 31.878 29.700 -0.150 0.000 1.197 1850 E HN 0.530 nan 8.360 nan 0.000 0.416 1851 L N 2.870 123.853 121.223 -0.399 0.000 2.360 1851 L HA 0.553 4.894 4.340 0.001 0.000 0.271 1851 L C -0.131 176.436 176.870 -0.505 0.000 1.057 1851 L CA -0.502 54.105 54.840 -0.388 0.000 0.803 1851 L CB 0.815 42.779 42.059 -0.159 0.000 1.207 1851 L HN 0.580 nan 8.230 nan 0.000 0.445 1852 H N -0.489 118.572 119.070 -0.014 0.000 2.985 1852 H HA 0.540 5.096 4.556 0.001 0.000 0.360 1852 H C 0.389 175.709 175.328 -0.013 0.000 1.221 1852 H CA -0.152 55.888 56.048 -0.013 0.000 1.121 1852 H CB 1.721 31.475 29.762 -0.014 0.000 1.854 1852 H HN 0.778 nan 8.280 nan 0.000 0.551 1853 G N 0.907 109.787 108.800 0.134 0.000 2.614 1853 G HA2 -0.430 3.531 3.960 0.001 0.000 0.303 1853 G HA3 -0.430 3.531 3.960 0.001 0.000 0.303 1853 G C 0.911 175.834 174.900 0.038 0.000 1.270 1853 G CA 0.677 45.814 45.100 0.062 0.000 0.988 1853 G HN 0.702 nan 8.290 nan 0.000 0.551 1854 N N 1.003 119.716 118.700 0.022 0.000 2.104 1854 N HA -0.133 4.607 4.740 0.001 0.000 0.190 1854 N C 2.708 178.231 175.510 0.021 0.000 1.024 1854 N CA 2.335 55.395 53.050 0.016 0.000 0.853 1854 N CB -0.750 37.740 38.487 0.005 0.000 1.008 1854 N HN 0.930 nan 8.380 nan 0.000 0.424 1855 A N 1.709 124.539 122.820 0.016 0.000 1.903 1855 A HA -0.251 4.070 4.320 0.001 0.000 0.219 1855 A C 2.232 179.823 177.584 0.011 0.000 1.191 1855 A CA 1.942 53.991 52.037 0.019 0.000 0.638 1855 A CB -0.652 18.345 19.000 -0.006 0.000 0.823 1855 A HN 0.328 nan 8.150 nan 0.000 0.451 1856 K N -0.350 120.053 120.400 0.005 0.000 2.025 1856 K HA -0.168 4.152 4.320 0.001 0.000 0.207 1856 K C 2.092 178.695 176.600 0.006 0.000 1.049 1856 K CA 1.698 57.985 56.287 -0.001 0.000 0.933 1856 K CB -0.172 32.336 32.500 0.014 0.000 0.714 1856 K HN 0.513 nan 8.250 nan 0.000 0.438 1857 K N 0.133 120.542 120.400 0.014 0.000 2.002 1857 K HA -0.107 4.214 4.320 0.001 0.000 0.209 1857 K C 2.157 178.763 176.600 0.011 0.000 1.048 1857 K CA 1.421 57.715 56.287 0.012 0.000 0.930 1857 K CB -0.240 32.269 32.500 0.014 0.000 0.714 1857 K HN 0.163 nan 8.250 nan 0.000 0.438 1858 A N 1.350 124.180 122.820 0.017 0.000 2.024 1858 A HA -0.115 4.206 4.320 0.001 0.000 0.220 1858 A C 2.286 179.875 177.584 0.009 0.000 1.164 1858 A CA 1.828 53.877 52.037 0.020 0.000 0.643 1858 A CB -0.623 18.402 19.000 0.042 0.000 0.806 1858 A HN 0.364 nan 8.150 nan 0.000 0.451 1859 A N -0.126 122.697 122.820 0.004 0.000 1.874 1859 A HA -0.057 4.264 4.320 0.001 0.000 0.214 1859 A C 1.880 179.457 177.584 -0.012 0.000 1.189 1859 A CA 1.344 53.375 52.037 -0.009 0.000 0.615 1859 A CB -0.413 18.578 19.000 -0.015 0.000 0.830 1859 A HN 0.581 nan 8.150 nan 0.000 0.443 1860 E N -0.308 119.888 120.200 -0.008 0.000 2.110 1860 E HA -0.193 4.157 4.350 0.001 0.000 0.193 1860 E C 1.855 178.451 176.600 -0.006 0.000 0.988 1860 E CA 1.109 57.505 56.400 -0.007 0.000 0.804 1860 E CB -0.131 29.567 29.700 -0.003 0.000 0.745 1860 E HN 0.752 nan 8.360 nan 0.000 0.458 1861 E N 0.046 120.244 120.200 -0.003 0.000 2.472 1861 E HA -0.087 4.264 4.350 0.001 0.000 0.200 1861 E C 1.183 177.779 176.600 -0.007 0.000 1.046 1861 E CA 0.550 56.949 56.400 -0.002 0.000 0.871 1861 E CB 0.143 29.845 29.700 0.002 0.000 0.806 1861 E HN 0.214 nan 8.360 nan 0.000 0.533 1862 A N -0.553 122.260 122.820 -0.011 0.000 2.431 1862 A HA 0.375 4.696 4.320 0.001 0.000 0.239 1862 A C 1.457 179.029 177.584 -0.020 0.000 1.230 1862 A CA 0.606 52.632 52.037 -0.018 0.000 0.928 1862 A CB 0.393 19.378 19.000 -0.026 0.000 1.006 1862 A HN 0.315 nan 8.150 nan 0.000 0.520 1863 G N -0.833 107.957 108.800 -0.016 0.000 2.136 1863 G HA2 -0.185 3.776 3.960 0.001 0.000 0.242 1863 G HA3 -0.185 3.776 3.960 0.001 0.000 0.242 1863 G C 0.132 175.020 174.900 -0.020 0.000 0.989 1863 G CA 0.099 45.189 45.100 -0.016 0.000 0.682 1863 G HN 0.798 nan 8.290 nan 0.000 0.522 1864 V N 1.836 121.736 119.914 -0.023 0.000 2.439 1864 V HA 0.412 4.533 4.120 0.001 0.000 0.271 1864 V C 1.783 177.862 176.094 -0.024 0.000 1.040 1864 V CA 1.162 63.445 62.300 -0.027 0.000 1.002 1864 V CB 0.952 32.755 31.823 -0.033 0.000 1.000 1864 V HN 0.724 nan 8.190 nan 0.000 0.477 1865 T N 0.016 114.556 114.554 -0.024 0.000 3.037 1865 T HA 0.156 4.507 4.350 0.001 0.000 0.252 1865 T C 0.280 174.966 174.700 -0.023 0.000 1.073 1865 T CA 0.311 62.398 62.100 -0.021 0.000 1.091 1865 T CB 0.283 69.141 68.868 -0.018 0.000 0.935 1865 T HN 0.578 nan 8.240 nan 0.000 0.488 1866 D N -0.428 119.956 120.400 -0.027 0.000 2.706 1866 D HA 0.488 5.129 4.640 0.001 0.000 0.225 1866 D C -1.843 174.437 176.300 -0.033 0.000 1.241 1866 D CA -0.472 53.511 54.000 -0.029 0.000 0.784 1866 D CB 2.319 43.104 40.800 -0.025 0.000 1.521 1866 D HN 0.041 nan 8.370 nan 0.000 0.461 1867 V N 3.414 123.306 119.914 -0.037 0.000 2.531 1867 V HA 0.564 4.685 4.120 0.001 0.000 0.301 1867 V C -0.311 175.760 176.094 -0.037 0.000 1.034 1867 V CA -0.830 61.447 62.300 -0.040 0.000 0.865 1867 V CB 1.841 33.636 31.823 -0.046 0.000 0.995 1867 V HN 0.370 nan 8.190 nan 0.000 0.424 1868 K N 2.831 123.211 120.400 -0.033 0.000 2.203 1868 K HA 0.840 5.161 4.320 0.001 0.000 0.251 1868 K C -1.152 175.431 176.600 -0.028 0.000 0.944 1868 K CA -0.770 55.500 56.287 -0.029 0.000 0.829 1868 K CB 3.004 35.490 32.500 -0.024 0.000 1.125 1868 K HN 0.427 nan 8.250 nan 0.000 0.430 1869 V N 0.045 119.943 119.914 -0.025 0.000 2.971 1869 V HA 0.521 4.642 4.120 0.001 0.000 0.309 1869 V C -1.270 174.817 176.094 -0.013 0.000 1.130 1869 V CA -0.420 61.867 62.300 -0.020 0.000 0.964 1869 V CB 2.335 34.144 31.823 -0.025 0.000 1.029 1869 V HN 0.858 nan 8.190 nan 0.000 0.427 1870 S N 5.220 120.918 115.700 -0.003 0.000 2.548 1870 S HA 0.839 5.309 4.470 0.001 0.000 0.286 1870 S C -1.196 173.416 174.600 0.021 0.000 1.098 1870 S CA -0.573 57.630 58.200 0.005 0.000 0.930 1870 S CB 1.404 64.606 63.200 0.004 0.000 1.070 1870 S HN 0.599 nan 8.310 nan 0.000 0.480 1871 I N 2.167 122.757 120.570 0.033 0.000 2.647 1871 I HA 0.603 4.774 4.170 0.001 0.000 0.295 1871 I C -0.337 175.821 176.117 0.069 0.000 1.078 1871 I CA -0.522 60.816 61.300 0.064 0.000 1.048 1871 I CB 2.306 40.357 38.000 0.085 0.000 1.239 1871 I HN 0.534 nan 8.210 nan 0.000 0.421 1872 S N 2.749 118.502 115.700 0.088 0.000 2.556 1872 S HA 0.733 5.204 4.470 0.001 0.000 0.271 1872 S C -1.510 173.169 174.600 0.132 0.000 1.135 1872 S CA -0.527 57.706 58.200 0.055 0.000 0.858 1872 S CB 1.308 64.516 63.200 0.014 0.000 1.114 1872 S HN 0.837 nan 8.310 nan 0.000 0.468 1873 H N 0.046 119.149 119.070 0.054 0.000 3.008 1873 H HA 0.828 5.385 4.556 0.002 0.000 0.354 1873 H C -0.979 174.375 175.328 0.044 0.000 1.252 1873 H CA -0.772 55.310 56.048 0.056 0.000 1.117 1873 H CB 0.941 30.744 29.762 0.068 0.000 1.857 1873 H HN 0.538 nan 8.280 nan 0.000 0.547 1874 D N -0.524 119.978 120.400 0.170 0.000 2.831 1874 D HA 0.174 4.815 4.640 0.001 0.000 0.240 1874 D C 0.172 176.594 176.300 0.203 0.000 1.183 1874 D CA -0.527 53.545 54.000 0.120 0.000 1.079 1874 D CB -0.014 40.820 40.800 0.057 0.000 1.262 1874 D HN 0.455 nan 8.370 nan 0.000 0.634 1875 D N -1.075 119.395 120.400 0.117 0.000 2.224 1875 D HA 0.036 4.676 4.640 0.001 0.000 0.205 1875 D C 1.824 178.171 176.300 0.078 0.000 0.965 1875 D CA 0.755 54.812 54.000 0.094 0.000 0.852 1875 D CB 0.132 40.968 40.800 0.060 0.000 0.947 1875 D HN 0.271 nan 8.370 nan 0.000 0.494 1876 L N -0.657 120.612 121.223 0.076 0.000 2.221 1876 L HA 0.108 4.449 4.340 0.001 0.000 0.202 1876 L C 0.963 177.875 176.870 0.069 0.000 1.074 1876 L CA 0.348 55.224 54.840 0.060 0.000 0.795 1876 L CB 0.166 42.255 42.059 0.050 0.000 0.960 1876 L HN 0.017 nan 8.230 nan 0.000 0.458 1877 Q N -1.106 118.751 119.800 0.095 0.000 2.575 1877 Q HA 0.684 5.025 4.340 0.001 0.000 0.290 1877 Q C -1.711 174.377 176.000 0.146 0.000 0.963 1877 Q CA -0.939 54.926 55.803 0.103 0.000 0.783 1877 Q CB 2.261 31.051 28.738 0.086 0.000 1.467 1877 Q HN -0.066 nan 8.270 nan 0.000 0.402 1878 A N 0.980 123.891 122.820 0.152 0.000 2.355 1878 A HA 0.812 5.133 4.320 0.001 0.000 0.324 1878 A C -0.926 176.747 177.584 0.148 0.000 1.117 1878 A CA -0.632 51.518 52.037 0.188 0.000 0.785 1878 A CB 1.865 20.982 19.000 0.196 0.000 1.254 1878 A HN 0.461 nan 8.150 nan 0.000 0.453 1879 V N 0.280 120.273 119.914 0.131 0.000 2.789 1879 V HA 0.831 4.952 4.120 0.001 0.000 0.311 1879 V C 0.099 176.244 176.094 0.085 0.000 1.073 1879 V CA -0.236 62.121 62.300 0.095 0.000 0.921 1879 V CB 1.657 33.522 31.823 0.070 0.000 1.009 1879 V HN 1.456 nan 8.190 nan 0.000 0.426 1880 A N 3.255 126.114 122.820 0.065 0.000 2.449 1880 A HA 0.935 5.256 4.320 0.001 0.000 0.302 1880 A C -1.338 176.260 177.584 0.023 0.000 1.048 1880 A CA -0.592 51.472 52.037 0.045 0.000 0.708 1880 A CB 2.071 21.099 19.000 0.046 0.000 1.274 1880 A HN 0.729 nan 8.150 nan 0.000 0.410 1881 V N 0.936 120.858 119.914 0.013 0.000 2.588 1881 V HA 0.809 4.930 4.120 0.001 0.000 0.304 1881 V C 0.235 176.324 176.094 -0.009 0.000 1.042 1881 V CA -0.168 62.133 62.300 0.001 0.000 0.877 1881 V CB 1.552 33.376 31.823 0.002 0.000 0.996 1881 V HN 1.448 nan 8.190 nan 0.000 0.425 1882 A N 3.894 126.702 122.820 -0.020 0.000 2.401 1882 A HA 0.977 5.298 4.320 0.001 0.000 0.310 1882 A C -0.778 176.787 177.584 -0.032 0.000 1.075 1882 A CA -0.656 51.365 52.037 -0.028 0.000 0.746 1882 A CB 2.108 21.087 19.000 -0.035 0.000 1.277 1882 A HN 1.510 nan 8.150 nan 0.000 0.425 1883 V N 0.139 120.034 119.914 -0.032 0.000 2.588 1883 V HA 0.874 4.995 4.120 0.001 0.000 0.304 1883 V C -0.115 175.957 176.094 -0.037 0.000 1.042 1883 V CA -0.202 62.078 62.300 -0.034 0.000 0.877 1883 V CB 1.026 32.833 31.823 -0.027 0.000 0.996 1883 V HN 1.315 nan 8.190 nan 0.000 0.425 1884 S N 2.602 118.276 115.700 -0.043 0.000 2.537 1884 S HA 0.792 5.263 4.470 0.001 0.000 0.301 1884 S C -0.155 174.423 174.600 -0.036 0.000 1.092 1884 S CA -0.573 57.601 58.200 -0.043 0.000 1.048 1884 S CB 1.808 64.976 63.200 -0.053 0.000 1.053 1884 S HN 0.914 nan 8.310 nan 0.000 0.501 1885 T N 2.556 117.090 114.554 -0.032 0.000 2.855 1885 T HA 0.593 4.943 4.350 0.001 0.000 0.281 1885 T C -0.436 174.248 174.700 -0.027 0.000 1.007 1885 T CA -0.715 61.368 62.100 -0.027 0.000 1.009 1885 T CB 1.113 69.967 68.868 -0.023 0.000 0.983 1885 T HN 0.637 nan 8.240 nan 0.000 0.455 1886 K N 0.000 120.385 120.400 -0.024 0.000 2.780 1886 K HA 0.000 4.321 4.320 0.001 0.000 0.191 1886 K CA 0.000 56.273 56.287 -0.022 0.000 0.838 1886 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 1886 K HN 0.000 nan 8.250 nan 0.000 0.543