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 1f2k_1_B DATA FIRST_RESID 2001 DATA SEQUENCE SWQTYVDTNL VGTGAVTQAA IIGHDGNTWA TSAGFAVSPA NGAALANAFK DATA SEQUENCE DATAIRSNGF ELAGTRYVTI RADDRSVYGK KGSAGVITVK TSKAILIGVY DATA SEQUENCE NEKIQPGTAA NVVEKLADYL IGQGF 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 2001 S HA 0.000 nan 4.470 nan 0.000 0.327 2001 S C 0.000 174.179 174.600 -0.701 0.000 1.055 2001 S CA 0.000 57.849 58.200 -0.585 0.000 1.107 2001 S CB 0.000 62.789 63.200 -0.685 0.000 0.593 2002 W N 2.462 123.713 121.300 -0.082 0.000 2.436 2002 W HA 0.151 4.811 4.660 -0.000 0.000 0.284 2002 W C 2.409 178.988 176.519 0.099 0.000 1.225 2002 W CA 1.140 58.565 57.345 0.134 0.000 1.271 2002 W CB -0.126 29.494 29.460 0.267 0.000 1.114 2002 W HN 0.427 nan 8.180 nan 0.000 0.559 2003 Q N 0.654 120.559 119.800 0.175 0.000 2.079 2003 Q HA -0.162 4.178 4.340 0.000 0.000 0.200 2003 Q C 2.282 178.312 176.000 0.050 0.000 0.974 2003 Q CA 2.641 58.521 55.803 0.129 0.000 0.840 2003 Q CB -0.818 27.967 28.738 0.078 0.000 0.898 2003 Q HN 0.218 nan 8.270 nan 0.000 0.430 2004 T N -2.017 112.483 114.554 -0.089 0.000 3.035 2004 T HA -0.087 4.263 4.350 0.000 0.000 0.268 2004 T C 1.275 175.944 174.700 -0.051 0.000 1.109 2004 T CA 0.753 62.786 62.100 -0.111 0.000 1.119 2004 T CB -0.374 68.371 68.868 -0.206 0.000 0.900 2004 T HN 0.238 nan 8.240 nan 0.000 0.503 2005 Y N 0.969 121.297 120.300 0.047 0.000 2.243 2005 Y HA 0.194 4.744 4.550 0.000 0.000 0.293 2005 Y C 2.761 178.712 175.900 0.085 0.000 1.124 2005 Y CA -0.384 57.757 58.100 0.068 0.000 1.159 2005 Y CB -0.806 37.744 38.460 0.150 0.000 1.008 2005 Y HN 0.099 nan 8.280 nan 0.000 0.527 2006 V N 0.076 120.165 119.914 0.293 0.000 2.307 2006 V HA -0.245 3.875 4.120 0.000 0.000 0.245 2006 V C 1.862 178.037 176.094 0.135 0.000 1.045 2006 V CA 2.166 64.591 62.300 0.208 0.000 1.024 2006 V CB -0.449 31.503 31.823 0.215 0.000 0.651 2006 V HN 0.297 nan 8.190 nan 0.000 0.449 2007 D N -0.343 120.122 120.400 0.109 0.000 2.077 2007 D HA -0.111 4.529 4.640 0.000 0.000 0.196 2007 D C 2.271 178.601 176.300 0.050 0.000 0.986 2007 D CA 1.991 56.032 54.000 0.068 0.000 0.829 2007 D CB -0.495 40.334 40.800 0.049 0.000 0.983 2007 D HN 0.358 nan 8.370 nan 0.000 0.453 2008 T N 0.781 115.361 114.554 0.044 0.000 2.937 2008 T HA 0.016 4.366 4.350 0.000 0.000 0.260 2008 T C 1.554 176.280 174.700 0.043 0.000 1.051 2008 T CA 0.530 62.648 62.100 0.030 0.000 1.141 2008 T CB 0.022 68.894 68.868 0.007 0.000 0.879 2008 T HN 0.152 nan 8.240 nan 0.000 0.459 2009 N N 0.517 119.269 118.700 0.087 0.000 2.395 2009 N HA 0.197 4.937 4.740 0.000 0.000 0.175 2009 N C 1.530 177.073 175.510 0.054 0.000 1.029 2009 N CA 0.555 53.650 53.050 0.076 0.000 0.897 2009 N CB 0.347 38.914 38.487 0.134 0.000 0.991 2009 N HN 0.305 nan 8.380 nan 0.000 0.441 2010 L N 0.034 121.298 121.223 0.069 0.000 2.471 2010 L HA 0.105 4.445 4.340 0.000 0.000 0.186 2010 L C 2.196 179.080 176.870 0.022 0.000 1.191 2010 L CA 0.353 55.219 54.840 0.044 0.000 0.835 2010 L CB -0.554 41.542 42.059 0.061 0.000 1.092 2010 L HN -0.168 nan 8.230 nan 0.000 0.495 2011 V N 0.531 120.460 119.914 0.025 0.000 2.453 2011 V HA -0.126 3.994 4.120 0.000 0.000 0.247 2011 V C 2.459 178.559 176.094 0.010 0.000 1.048 2011 V CA 1.819 64.123 62.300 0.008 0.000 1.049 2011 V CB -1.063 30.764 31.823 0.007 0.000 0.672 2011 V HN 0.631 nan 8.190 nan 0.000 0.457 2012 G N 0.291 109.103 108.800 0.019 0.000 2.535 2012 G HA2 -0.228 3.732 3.960 0.000 0.000 0.218 2012 G HA3 -0.228 3.732 3.960 0.000 0.000 0.218 2012 G C 1.638 176.540 174.900 0.004 0.000 1.122 2012 G CA 1.482 46.589 45.100 0.011 0.000 0.769 2012 G HN 0.602 nan 8.290 nan 0.000 0.549 2013 T N -3.486 111.069 114.554 0.002 0.000 2.978 2013 T HA 0.353 4.703 4.350 0.000 0.000 0.262 2013 T C 2.079 176.774 174.700 -0.008 0.000 1.063 2013 T CA 1.127 63.224 62.100 -0.005 0.000 1.140 2013 T CB 0.089 68.953 68.868 -0.007 0.000 0.886 2013 T HN 1.206 nan 8.240 nan 0.000 0.470 2014 G N 0.883 109.678 108.800 -0.008 0.000 2.284 2014 G HA2 -0.192 3.768 3.960 0.000 0.000 0.216 2014 G HA3 -0.192 3.768 3.960 0.000 0.000 0.216 2014 G C 1.329 176.222 174.900 -0.013 0.000 1.009 2014 G CA 0.284 45.378 45.100 -0.009 0.000 0.625 2014 G HN 1.080 nan 8.290 nan 0.000 0.501 2015 A N -0.139 122.669 122.820 -0.019 0.000 2.070 2015 A HA 0.475 4.795 4.320 0.000 0.000 0.220 2015 A C 1.476 179.049 177.584 -0.018 0.000 1.159 2015 A CA 2.507 54.526 52.037 -0.031 0.000 0.656 2015 A CB -0.501 18.474 19.000 -0.041 0.000 0.800 2015 A HN 2.034 nan 8.150 nan 0.000 0.453 2016 V N -4.409 115.500 119.914 -0.008 0.000 2.914 2016 V HA 0.664 4.784 4.120 0.000 0.000 0.314 2016 V C 0.767 176.847 176.094 -0.025 0.000 1.084 2016 V CA 0.124 62.425 62.300 0.001 0.000 0.963 2016 V CB 1.263 33.072 31.823 -0.024 0.000 1.025 2016 V HN 0.395 nan 8.190 nan 0.000 0.432 2017 T N -0.012 114.515 114.554 -0.045 0.000 3.031 2017 T HA 0.291 4.641 4.350 0.000 0.000 0.254 2017 T C 0.540 175.151 174.700 -0.148 0.000 1.060 2017 T CA 0.645 62.703 62.100 -0.069 0.000 1.135 2017 T CB -0.091 68.749 68.868 -0.047 0.000 0.896 2017 T HN 0.814 nan 8.240 nan 0.000 0.472 2018 Q N -0.062 119.569 119.800 -0.281 0.000 2.340 2018 Q HA 0.731 5.071 4.340 0.000 0.000 0.276 2018 Q C -1.730 173.904 176.000 -0.609 0.000 1.048 2018 Q CA -1.047 54.430 55.803 -0.544 0.000 0.832 2018 Q CB 2.598 30.749 28.738 -0.978 0.000 1.373 2018 Q HN 0.445 nan 8.270 nan 0.000 0.409 2019 A N 0.786 123.373 122.820 -0.388 0.000 2.572 2019 A HA 0.983 5.303 4.320 0.000 0.000 0.295 2019 A C -1.764 176.049 177.584 0.381 0.000 1.072 2019 A CA -0.247 51.773 52.037 -0.029 0.000 0.691 2019 A CB 1.896 20.913 19.000 0.028 0.000 1.291 2019 A HN 0.723 nan 8.150 nan 0.000 0.404 2020 A N 0.532 123.594 122.820 0.403 0.000 2.556 2020 A HA 0.847 5.167 4.320 0.000 0.000 0.294 2020 A C -1.339 176.332 177.584 0.145 0.000 1.091 2020 A CA -0.405 51.826 52.037 0.323 0.000 0.704 2020 A CB 1.048 20.238 19.000 0.318 0.000 1.300 2020 A HN 0.874 nan 8.150 nan 0.000 0.406 2021 I N 2.196 122.808 120.570 0.070 0.000 2.439 2021 I HA 0.405 4.575 4.170 0.000 0.000 0.283 2021 I C -0.533 175.398 176.117 -0.310 0.000 1.023 2021 I CA -0.328 60.908 61.300 -0.107 0.000 1.100 2021 I CB 1.387 39.367 38.000 -0.033 0.000 1.238 2021 I HN 0.694 nan 8.210 nan 0.000 0.445 2022 I N 2.504 122.819 120.570 -0.424 0.000 2.693 2022 I HA 0.868 5.038 4.170 0.000 0.000 0.303 2022 I C 0.476 176.112 176.117 -0.802 0.000 1.025 2022 I CA -0.654 60.358 61.300 -0.480 0.000 1.086 2022 I CB 1.816 39.710 38.000 -0.176 0.000 1.268 2022 I HN 0.493 nan 8.210 nan 0.000 0.440 2023 G N 1.738 110.169 108.800 -0.614 0.000 2.599 2023 G HA2 0.190 4.150 3.960 0.000 0.000 0.264 2023 G HA3 0.190 4.150 3.960 0.000 0.000 0.264 2023 G C 0.293 175.196 174.900 0.004 0.000 1.200 2023 G CA -0.449 44.508 45.100 -0.239 0.000 0.896 2023 G HN 0.917 nan 8.290 nan 0.000 0.536 2024 H N -0.542 118.487 119.070 -0.069 0.000 2.561 2024 H HA -0.100 4.456 4.556 0.000 0.000 0.278 2024 H C 1.325 176.655 175.328 0.003 0.000 1.014 2024 H CA 0.848 56.866 56.048 -0.049 0.000 1.211 2024 H CB 0.537 30.280 29.762 -0.033 0.000 1.365 2024 H HN 0.586 nan 8.280 nan 0.000 0.594 2025 D N -0.938 119.553 120.400 0.151 0.000 2.339 2025 D HA 0.021 4.661 4.640 0.000 0.000 0.217 2025 D C 1.764 178.111 176.300 0.078 0.000 1.050 2025 D CA 0.769 54.833 54.000 0.107 0.000 0.856 2025 D CB 0.131 40.997 40.800 0.109 0.000 0.922 2025 D HN 0.384 nan 8.370 nan 0.000 0.518 2026 G N 0.100 108.937 108.800 0.061 0.000 2.217 2026 G HA2 -0.266 3.694 3.960 0.000 0.000 0.246 2026 G HA3 -0.266 3.694 3.960 0.000 0.000 0.246 2026 G C 0.097 175.019 174.900 0.036 0.000 0.990 2026 G CA -0.105 45.016 45.100 0.036 0.000 0.627 2026 G HN 0.398 nan 8.290 nan 0.000 0.522 2027 N N 1.469 120.214 118.700 0.075 0.000 2.529 2027 N HA 0.386 5.126 4.740 0.000 0.000 0.278 2027 N C 0.267 175.860 175.510 0.139 0.000 1.146 2027 N CA 0.363 53.475 53.050 0.102 0.000 0.980 2027 N CB 0.890 39.453 38.487 0.126 0.000 1.124 2027 N HN 0.201 nan 8.380 nan 0.000 0.458 2028 T N 1.561 116.181 114.554 0.111 0.000 2.930 2028 T HA 0.033 4.383 4.350 0.000 0.000 0.306 2028 T C 0.693 175.580 174.700 0.311 0.000 1.045 2028 T CA 0.041 62.216 62.100 0.126 0.000 1.134 2028 T CB 0.827 69.730 68.868 0.058 0.000 0.961 2028 T HN 0.514 nan 8.240 nan 0.000 0.545 2029 W N 1.408 122.671 121.300 -0.060 0.000 2.699 2029 W HA 0.622 5.282 4.660 0.000 0.000 0.265 2029 W C 0.915 177.453 176.519 0.032 0.000 1.210 2029 W CA -0.149 57.148 57.345 -0.080 0.000 1.414 2029 W CB -0.365 28.913 29.460 -0.304 0.000 1.043 2029 W HN 0.785 nan 8.180 nan 0.000 0.599 2030 A N -0.870 122.126 122.820 0.293 0.000 2.588 2030 A HA 0.743 5.063 4.320 0.000 0.000 0.290 2030 A C -1.027 176.672 177.584 0.193 0.000 1.136 2030 A CA -0.264 51.926 52.037 0.255 0.000 0.681 2030 A CB 1.590 20.803 19.000 0.355 0.000 1.282 2030 A HN -0.194 nan 8.150 nan 0.000 0.421 2031 T N -0.082 114.585 114.554 0.187 0.000 2.893 2031 T HA 0.555 4.905 4.350 0.000 0.000 0.337 2031 T C -0.606 174.227 174.700 0.222 0.000 1.587 2031 T CA 0.243 62.465 62.100 0.204 0.000 1.066 2031 T CB 1.061 69.990 68.868 0.101 0.000 1.414 2031 T HN 1.861 nan 8.240 nan 0.000 0.488 2032 S N 2.294 118.185 115.700 0.319 0.000 2.580 2032 S HA 0.649 5.119 4.470 0.000 0.000 0.274 2032 S C 0.778 175.513 174.600 0.224 0.000 1.329 2032 S CA -0.219 58.123 58.200 0.236 0.000 1.036 2032 S CB 0.847 64.160 63.200 0.188 0.000 0.919 2032 S HN 1.411 nan 8.310 nan 0.000 0.515 2033 A N 2.211 125.117 122.820 0.143 0.000 2.570 2033 A HA 0.349 4.669 4.320 0.000 0.000 0.274 2033 A C 1.612 179.278 177.584 0.137 0.000 0.943 2033 A CA 0.441 52.546 52.037 0.112 0.000 0.983 2033 A CB -1.708 17.339 19.000 0.079 0.000 0.802 2033 A HN 2.565 nan 8.150 nan 0.000 0.456 2034 G N 1.215 110.082 108.800 0.113 0.000 2.321 2034 G HA2 -0.201 3.759 3.960 0.000 0.000 0.287 2034 G HA3 -0.201 3.759 3.960 0.000 0.000 0.287 2034 G C -0.158 174.846 174.900 0.173 0.000 1.018 2034 G CA 0.821 45.986 45.100 0.108 0.000 0.855 2034 G HN 1.855 nan 8.290 nan 0.000 0.507 2035 F N 0.576 120.550 119.950 0.040 0.000 2.495 2035 F HA 0.780 5.307 4.527 0.000 0.000 0.327 2035 F C -0.148 175.681 175.800 0.048 0.000 1.103 2035 F CA -1.560 56.466 58.000 0.044 0.000 0.949 2035 F CB 2.058 41.087 39.000 0.048 0.000 1.142 2035 F HN 0.730 nan 8.300 nan 0.000 0.457 2036 A N 5.399 127.785 122.820 -0.724 0.000 2.491 2036 A HA 0.623 4.943 4.320 0.000 0.000 0.293 2036 A C -2.070 175.176 177.584 -0.563 0.000 1.047 2036 A CA -0.408 51.296 52.037 -0.556 0.000 0.735 2036 A CB 1.126 19.997 19.000 -0.214 0.000 1.281 2036 A HN 1.436 nan 8.150 nan 0.000 0.398 2037 V N 2.825 122.461 119.914 -0.463 0.000 2.555 2037 V HA 0.820 4.940 4.120 0.000 0.000 0.302 2037 V C 0.446 176.472 176.094 -0.114 0.000 1.038 2037 V CA 0.216 62.369 62.300 -0.246 0.000 0.887 2037 V CB 1.713 33.433 31.823 -0.171 0.000 0.991 2037 V HN 1.854 nan 8.190 nan 0.000 0.434 2038 S N 5.739 121.406 115.700 -0.055 0.000 2.576 2038 S HA 0.359 4.829 4.470 0.000 0.000 0.272 2038 S C -1.808 172.790 174.600 -0.004 0.000 1.352 2038 S CA -0.032 58.154 58.200 -0.022 0.000 1.021 2038 S CB 0.929 64.127 63.200 -0.003 0.000 0.887 2038 S HN 0.747 nan 8.310 nan 0.000 0.542 2039 P HA 0.145 nan 4.420 nan 0.000 0.222 2039 P C 1.483 178.797 177.300 0.022 0.000 1.153 2039 P CA 1.311 64.422 63.100 0.019 0.000 0.798 2039 P CB -0.154 31.559 31.700 0.022 0.000 0.796 2040 A N 0.187 123.019 122.820 0.019 0.000 1.845 2040 A HA -0.218 4.102 4.320 0.000 0.000 0.215 2040 A C 2.123 179.726 177.584 0.032 0.000 1.195 2040 A CA 1.830 53.881 52.037 0.023 0.000 0.616 2040 A CB -1.448 17.564 19.000 0.020 0.000 0.832 2040 A HN 0.111 nan 8.150 nan 0.000 0.443 2041 N N 0.189 118.912 118.700 0.039 0.000 2.025 2041 N HA -0.140 4.600 4.740 0.000 0.000 0.194 2041 N C 1.949 177.490 175.510 0.051 0.000 1.044 2041 N CA 1.674 54.761 53.050 0.063 0.000 0.851 2041 N CB -1.216 37.322 38.487 0.083 0.000 1.036 2041 N HN 0.461 nan 8.380 nan 0.000 0.422 2042 G N 0.731 109.554 108.800 0.040 0.000 2.545 2042 G HA2 -0.284 3.676 3.960 0.000 0.000 0.222 2042 G HA3 -0.284 3.676 3.960 0.000 0.000 0.222 2042 G C 1.597 176.512 174.900 0.025 0.000 1.126 2042 G CA 1.598 46.715 45.100 0.029 0.000 0.754 2042 G HN 0.516 nan 8.290 nan 0.000 0.583 2043 A N 0.728 123.564 122.820 0.027 0.000 1.930 2043 A HA 0.456 4.776 4.320 0.000 0.000 0.215 2043 A C 2.801 180.393 177.584 0.014 0.000 1.176 2043 A CA 1.847 53.900 52.037 0.027 0.000 0.632 2043 A CB -0.610 18.408 19.000 0.029 0.000 0.819 2043 A HN 0.817 nan 8.150 nan 0.000 0.445 2044 A N -0.311 122.516 122.820 0.011 0.000 1.933 2044 A HA -0.019 4.301 4.320 0.000 0.000 0.218 2044 A C 2.091 179.638 177.584 -0.062 0.000 1.175 2044 A CA 1.731 53.765 52.037 -0.005 0.000 0.628 2044 A CB -0.567 18.448 19.000 0.026 0.000 0.814 2044 A HN 0.568 nan 8.150 nan 0.000 0.444 2045 L N -0.109 121.068 121.223 -0.078 0.000 1.961 2045 L HA -0.047 4.293 4.340 0.000 0.000 0.210 2045 L C 2.755 179.557 176.870 -0.113 0.000 1.072 2045 L CA 2.353 57.075 54.840 -0.198 0.000 0.749 2045 L CB -1.281 40.710 42.059 -0.113 0.000 0.889 2045 L HN 0.361 nan 8.230 nan 0.000 0.432 2046 A N -0.282 122.570 122.820 0.053 0.000 1.915 2046 A HA -0.386 3.934 4.320 0.000 0.000 0.220 2046 A C 2.229 179.873 177.584 0.100 0.000 1.198 2046 A CA 2.501 54.624 52.037 0.144 0.000 0.647 2046 A CB -1.355 17.679 19.000 0.057 0.000 0.825 2046 A HN 0.705 nan 8.150 nan 0.000 0.456 2047 N N -0.161 118.546 118.700 0.012 0.000 2.223 2047 N HA -0.040 4.700 4.740 0.000 0.000 0.185 2047 N C 1.649 177.124 175.510 -0.058 0.000 1.016 2047 N CA 1.735 54.780 53.050 -0.008 0.000 0.863 2047 N CB -0.356 38.122 38.487 -0.015 0.000 0.983 2047 N HN 0.398 nan 8.380 nan 0.000 0.429 2048 A N -0.580 122.138 122.820 -0.171 0.000 2.024 2048 A HA -0.077 4.243 4.320 0.000 0.000 0.220 2048 A C 1.720 179.118 177.584 -0.309 0.000 1.164 2048 A CA 0.974 52.840 52.037 -0.284 0.000 0.643 2048 A CB -0.998 17.726 19.000 -0.460 0.000 0.806 2048 A HN 0.399 nan 8.150 nan 0.000 0.451 2049 F N 0.106 119.973 119.950 -0.139 0.000 2.293 2049 F HA -0.085 4.442 4.527 0.000 0.000 0.300 2049 F C 2.389 178.127 175.800 -0.102 0.000 1.086 2049 F CA 1.402 59.322 58.000 -0.133 0.000 1.375 2049 F CB 0.019 38.918 39.000 -0.168 0.000 1.045 2049 F HN 0.103 nan 8.300 nan 0.000 0.516 2050 K N -0.685 119.754 120.400 0.066 0.000 2.044 2050 K HA -0.042 4.278 4.320 0.000 0.000 0.204 2050 K C -0.000 176.597 176.600 -0.004 0.000 1.045 2050 K CA 0.995 57.298 56.287 0.026 0.000 0.951 2050 K CB -0.185 32.325 32.500 0.017 0.000 0.738 2050 K HN 0.072 nan 8.250 nan 0.000 0.443 2051 D N -0.787 119.597 120.400 -0.026 0.000 2.473 2051 D HA 0.287 4.927 4.640 0.000 0.000 0.253 2051 D C -0.188 176.077 176.300 -0.060 0.000 1.233 2051 D CA -0.222 53.758 54.000 -0.033 0.000 0.908 2051 D CB 1.585 42.372 40.800 -0.021 0.000 1.170 2051 D HN 0.070 nan 8.370 nan 0.000 0.558 2052 A N 2.711 125.491 122.820 -0.068 0.000 2.167 2052 A HA -0.012 4.308 4.320 0.000 0.000 0.214 2052 A C 1.920 179.475 177.584 -0.047 0.000 1.151 2052 A CA 1.036 53.021 52.037 -0.086 0.000 0.735 2052 A CB -0.382 18.564 19.000 -0.091 0.000 0.802 2052 A HN 0.604 nan 8.150 nan 0.000 0.467 2053 T N 0.764 115.300 114.554 -0.031 0.000 2.620 2053 T HA -0.279 4.071 4.350 0.000 0.000 0.267 2053 T C 2.196 176.893 174.700 -0.005 0.000 1.044 2053 T CA 2.189 64.280 62.100 -0.014 0.000 1.161 2053 T CB -0.475 68.386 68.868 -0.011 0.000 0.862 2053 T HN 0.658 nan 8.240 nan 0.000 0.438 2054 A N 1.469 124.285 122.820 -0.007 0.000 1.873 2054 A HA -0.001 4.319 4.320 0.000 0.000 0.215 2054 A C 2.370 179.971 177.584 0.029 0.000 1.186 2054 A CA 1.630 53.672 52.037 0.008 0.000 0.616 2054 A CB -0.780 18.223 19.000 0.006 0.000 0.823 2054 A HN 0.749 nan 8.150 nan 0.000 0.442 2055 I N -3.089 117.497 120.570 0.027 0.000 2.493 2055 I HA -0.148 4.022 4.170 0.000 0.000 0.254 2055 I C 2.203 178.379 176.117 0.099 0.000 1.160 2055 I CA 1.292 62.652 61.300 0.101 0.000 1.445 2055 I CB -0.338 37.725 38.000 0.105 0.000 1.086 2055 I HN 0.127 nan 8.210 nan 0.000 0.433 2056 R N 1.509 122.036 120.500 0.044 0.000 2.092 2056 R HA -0.108 4.232 4.340 0.000 0.000 0.231 2056 R C 2.694 179.015 176.300 0.035 0.000 1.119 2056 R CA 1.791 57.914 56.100 0.038 0.000 0.970 2056 R CB -0.373 29.934 30.300 0.013 0.000 0.864 2056 R HN 0.659 nan 8.270 nan 0.000 0.440 2057 S N 0.362 116.078 115.700 0.028 0.000 2.425 2057 S HA 0.010 4.480 4.470 0.000 0.000 0.225 2057 S C 1.152 175.766 174.600 0.022 0.000 1.024 2057 S CA 0.547 58.760 58.200 0.021 0.000 0.951 2057 S CB 0.173 63.381 63.200 0.014 0.000 0.796 2057 S HN 0.273 nan 8.310 nan 0.000 0.498 2058 N N 0.966 119.686 118.700 0.034 0.000 2.194 2058 N HA 0.302 5.042 4.740 0.000 0.000 0.231 2058 N C 0.978 176.510 175.510 0.036 0.000 1.247 2058 N CA 0.484 53.550 53.050 0.026 0.000 0.884 2058 N CB 1.055 39.556 38.487 0.024 0.000 1.146 2058 N HN 0.558 nan 8.380 nan 0.000 0.516 2059 G N 2.245 111.089 108.800 0.072 0.000 2.539 2059 G HA2 -0.247 3.713 3.960 0.000 0.000 0.256 2059 G HA3 -0.247 3.713 3.960 0.000 0.000 0.256 2059 G C -0.613 174.422 174.900 0.225 0.000 1.233 2059 G CA 0.231 45.379 45.100 0.081 0.000 0.936 2059 G HN 0.417 nan 8.290 nan 0.000 0.571 2060 F N -2.018 117.969 119.950 0.062 0.000 2.708 2060 F HA 0.767 5.294 4.527 0.000 0.000 0.309 2060 F C -0.898 174.978 175.800 0.127 0.000 1.120 2060 F CA -1.074 56.965 58.000 0.064 0.000 0.978 2060 F CB 0.811 39.830 39.000 0.032 0.000 1.283 2060 F HN 0.672 nan 8.300 nan 0.000 0.439 2061 E N 2.470 122.818 120.200 0.247 0.000 2.227 2061 E HA 0.727 5.077 4.350 0.000 0.000 0.268 2061 E C -1.578 175.193 176.600 0.285 0.000 0.990 2061 E CA -1.178 55.324 56.400 0.169 0.000 0.856 2061 E CB 2.201 31.945 29.700 0.073 0.000 1.159 2061 E HN 0.487 nan 8.360 nan 0.000 0.401 2062 L N 1.307 122.690 121.223 0.267 0.000 2.676 2062 L HA 0.246 4.586 4.340 0.000 0.000 0.262 2062 L C -0.478 176.540 176.870 0.247 0.000 0.965 2062 L CA -0.188 54.831 54.840 0.299 0.000 0.920 2062 L CB 0.856 43.180 42.059 0.442 0.000 1.260 2062 L HN 0.790 nan 8.230 nan 0.000 0.422 2063 A N 2.642 125.534 122.820 0.120 0.000 2.800 2063 A HA 0.160 4.480 4.320 0.000 0.000 0.292 2063 A C 1.525 179.156 177.584 0.079 0.000 1.474 2063 A CA 1.725 53.809 52.037 0.079 0.000 0.744 2063 A CB -1.697 17.414 19.000 0.186 0.000 1.044 2063 A HN 2.230 nan 8.150 nan 0.000 0.489 2064 G N -2.375 106.446 108.800 0.035 0.000 3.400 2064 G HA2 -0.074 3.886 3.960 0.000 0.000 0.209 2064 G HA3 -0.074 3.886 3.960 0.000 0.000 0.209 2064 G C 0.763 175.629 174.900 -0.057 0.000 1.411 2064 G CA 0.416 45.513 45.100 -0.005 0.000 0.917 2064 G HN 1.994 nan 8.290 nan 0.000 0.570 2065 T N 2.595 117.093 114.554 -0.092 0.000 2.934 2065 T HA 0.439 4.789 4.350 0.000 0.000 0.306 2065 T C 0.545 174.988 174.700 -0.429 0.000 1.042 2065 T CA 0.826 62.743 62.100 -0.304 0.000 1.145 2065 T CB 1.368 69.968 68.868 -0.446 0.000 0.982 2065 T HN 0.683 nan 8.240 nan 0.000 0.544 2066 R N 1.245 121.450 120.500 -0.491 0.000 2.536 2066 R HA 0.532 4.872 4.340 0.000 0.000 0.279 2066 R C -1.644 174.215 176.300 -0.736 0.000 1.001 2066 R CA -0.452 55.397 56.100 -0.418 0.000 1.027 2066 R CB 0.499 30.651 30.300 -0.247 0.000 1.096 2066 R HN 0.644 nan 8.270 nan 0.000 0.502 2067 Y N 0.851 120.911 120.300 -0.401 0.000 2.553 2067 Y HA 0.500 5.050 4.550 -0.000 0.000 0.347 2067 Y C -0.583 175.010 175.900 -0.511 0.000 1.019 2067 Y CA -0.956 56.830 58.100 -0.523 0.000 1.032 2067 Y CB 2.085 40.045 38.460 -0.833 0.000 1.284 2067 Y HN 0.206 nan 8.280 nan 0.000 0.466 2068 V N 1.066 120.903 119.914 -0.128 0.000 2.713 2068 V HA 0.407 4.527 4.120 0.000 0.000 0.307 2068 V C -0.260 175.834 176.094 0.000 0.000 1.052 2068 V CA -0.790 61.471 62.300 -0.065 0.000 0.967 2068 V CB 1.948 33.762 31.823 -0.014 0.000 1.019 2068 V HN 0.823 nan 8.190 nan 0.000 0.459 2069 T N 4.566 119.177 114.554 0.095 0.000 2.749 2069 T HA 0.330 4.680 4.350 0.000 0.000 0.295 2069 T C 0.593 175.369 174.700 0.127 0.000 0.936 2069 T CA 0.108 62.327 62.100 0.198 0.000 1.060 2069 T CB 0.974 69.959 68.868 0.196 0.000 0.904 2069 T HN 0.446 nan 8.240 nan 0.000 0.500 2070 I N 2.196 122.859 120.570 0.155 0.000 3.445 2070 I HA 0.305 4.475 4.170 0.000 0.000 0.288 2070 I C 0.983 177.141 176.117 0.068 0.000 1.198 2070 I CA 0.568 61.943 61.300 0.125 0.000 1.417 2070 I CB 0.360 38.471 38.000 0.185 0.000 1.205 2070 I HN 0.384 nan 8.210 nan 0.000 0.448 2071 R N 0.514 121.035 120.500 0.035 0.000 2.673 2071 R HA 0.748 5.088 4.340 0.000 0.000 0.281 2071 R C -1.789 174.428 176.300 -0.138 0.000 0.991 2071 R CA -0.607 55.415 56.100 -0.131 0.000 0.896 2071 R CB 1.901 31.931 30.300 -0.451 0.000 1.201 2071 R HN -0.015 nan 8.270 nan 0.000 0.457 2072 A N 3.564 126.303 122.820 -0.136 0.000 2.547 2072 A HA 0.416 4.736 4.320 0.000 0.000 0.279 2072 A C -1.659 175.860 177.584 -0.109 0.000 1.088 2072 A CA -0.738 51.213 52.037 -0.143 0.000 0.796 2072 A CB 0.953 19.879 19.000 -0.122 0.000 1.308 2072 A HN 0.865 nan 8.150 nan 0.000 0.415 2073 D N 0.462 120.812 120.400 -0.083 0.000 2.904 2073 D HA 0.402 5.042 4.640 0.000 0.000 0.290 2073 D C 0.259 176.590 176.300 0.051 0.000 1.180 2073 D CA 0.087 54.070 54.000 -0.028 0.000 1.065 2073 D CB 0.346 41.127 40.800 -0.032 0.000 1.386 2073 D HN 0.195 nan 8.370 nan 0.000 0.599 2074 D N -1.264 119.172 120.400 0.060 0.000 2.349 2074 D HA -0.064 4.576 4.640 0.000 0.000 0.224 2074 D C 1.202 177.574 176.300 0.120 0.000 1.029 2074 D CA 0.279 54.343 54.000 0.106 0.000 0.879 2074 D CB 0.464 41.285 40.800 0.035 0.000 0.906 2074 D HN 0.437 nan 8.370 nan 0.000 0.528 2075 R N -0.384 120.190 120.500 0.123 0.000 2.383 2075 R HA 0.159 4.499 4.340 0.000 0.000 0.205 2075 R C -0.263 176.148 176.300 0.186 0.000 0.875 2075 R CA -0.026 56.092 56.100 0.030 0.000 1.039 2075 R CB 0.906 31.201 30.300 -0.008 0.000 1.267 2075 R HN -0.097 nan 8.270 nan 0.000 0.635 2076 S N 0.233 116.085 115.700 0.252 0.000 2.538 2076 S HA 0.557 5.027 4.470 0.000 0.000 0.288 2076 S C -1.442 173.197 174.600 0.066 0.000 1.108 2076 S CA -0.580 57.759 58.200 0.231 0.000 0.971 2076 S CB 2.632 65.797 63.200 -0.058 0.000 1.041 2076 S HN 0.004 nan 8.310 nan 0.000 0.483 2077 V N 4.439 124.408 119.914 0.091 0.000 2.482 2077 V HA 0.472 4.592 4.120 0.000 0.000 0.295 2077 V C -1.713 174.519 176.094 0.230 0.000 1.026 2077 V CA -0.643 61.568 62.300 -0.148 0.000 0.856 2077 V CB 1.296 32.701 31.823 -0.696 0.000 1.001 2077 V HN 0.802 nan 8.190 nan 0.000 0.424 2078 Y N 2.459 122.781 120.300 0.036 0.000 2.364 2078 Y HA 0.808 5.358 4.550 -0.000 0.000 0.340 2078 Y C 0.653 176.688 175.900 0.226 0.000 0.975 2078 Y CA -1.579 56.595 58.100 0.123 0.000 1.089 2078 Y CB 2.272 40.791 38.460 0.098 0.000 1.192 2078 Y HN 0.670 nan 8.280 nan 0.000 0.454 2079 G N 2.047 111.054 108.800 0.345 0.000 2.432 2079 G HA2 0.609 4.569 3.960 0.000 0.000 0.331 2079 G HA3 0.609 4.569 3.960 0.000 0.000 0.331 2079 G C -1.369 173.538 174.900 0.011 0.000 1.170 2079 G CA -0.793 44.370 45.100 0.105 0.000 0.943 2079 G HN 0.372 nan 8.290 nan 0.000 0.483 2080 K N 0.077 120.523 120.400 0.076 0.000 2.371 2080 K HA 0.597 4.917 4.320 0.000 0.000 0.251 2080 K C -0.883 175.794 176.600 0.127 0.000 0.934 2080 K CA -0.807 55.545 56.287 0.108 0.000 0.798 2080 K CB 1.780 34.345 32.500 0.109 0.000 1.204 2080 K HN 0.361 nan 8.250 nan 0.000 0.427 2081 K N 3.127 123.589 120.400 0.103 0.000 2.764 2081 K HA 0.360 4.680 4.320 0.000 0.000 0.239 2081 K C -0.069 176.533 176.600 0.003 0.000 1.048 2081 K CA 0.267 56.562 56.287 0.013 0.000 1.057 2081 K CB 0.378 32.825 32.500 -0.088 0.000 1.251 2081 K HN 0.820 nan 8.250 nan 0.000 0.524 2082 G N 1.761 110.568 108.800 0.011 0.000 2.561 2082 G HA2 -0.341 3.619 3.960 0.000 0.000 0.289 2082 G HA3 -0.341 3.619 3.960 0.000 0.000 0.289 2082 G C 0.612 175.540 174.900 0.047 0.000 1.169 2082 G CA 0.459 45.570 45.100 0.017 0.000 0.980 2082 G HN 0.469 nan 8.290 nan 0.000 0.550 2083 S N 1.270 117.000 115.700 0.050 0.000 2.503 2083 S HA 0.552 5.022 4.470 0.000 0.000 0.217 2083 S C 1.285 175.969 174.600 0.139 0.000 0.999 2083 S CA 1.223 59.477 58.200 0.092 0.000 0.914 2083 S CB -0.043 63.199 63.200 0.071 0.000 0.782 2083 S HN 1.354 nan 8.310 nan 0.000 0.520 2084 A N 0.776 123.621 122.820 0.042 0.000 2.246 2084 A HA 0.818 5.138 4.320 0.000 0.000 0.291 2084 A C 0.584 178.018 177.584 -0.249 0.000 1.103 2084 A CA 0.078 52.054 52.037 -0.100 0.000 0.844 2084 A CB 0.274 19.224 19.000 -0.082 0.000 1.136 2084 A HN 0.487 nan 8.150 nan 0.000 0.500 2085 G N -2.469 105.865 108.800 -0.777 0.000 2.342 2085 G HA2 0.550 4.510 3.960 0.000 0.000 0.297 2085 G HA3 0.550 4.510 3.960 0.000 0.000 0.297 2085 G C -1.757 172.548 174.900 -0.991 0.000 1.313 2085 G CA 0.282 44.941 45.100 -0.734 0.000 0.830 2085 G HN 1.821 nan 8.290 nan 0.000 0.506 2086 V N 0.206 119.736 119.914 -0.640 0.000 2.808 2086 V HA 0.682 4.802 4.120 0.000 0.000 0.308 2086 V C -1.271 174.736 176.094 -0.145 0.000 1.099 2086 V CA -0.973 61.069 62.300 -0.431 0.000 0.920 2086 V CB 1.744 33.170 31.823 -0.662 0.000 1.014 2086 V HN 0.711 nan 8.190 nan 0.000 0.425 2087 I N 5.861 126.371 120.570 -0.099 0.000 2.328 2087 I HA 0.423 4.593 4.170 0.000 0.000 0.287 2087 I C 0.291 176.420 176.117 0.021 0.000 1.012 2087 I CA -0.057 61.133 61.300 -0.183 0.000 1.195 2087 I CB 1.323 39.149 38.000 -0.289 0.000 1.350 2087 I HN 0.817 nan 8.210 nan 0.000 0.464 2088 T N 4.100 118.754 114.554 0.166 0.000 2.807 2088 T HA 0.798 5.148 4.350 0.000 0.000 0.279 2088 T C -0.467 174.428 174.700 0.325 0.000 0.993 2088 T CA -0.627 61.592 62.100 0.199 0.000 0.970 2088 T CB 1.952 70.919 68.868 0.165 0.000 0.950 2088 T HN 0.172 nan 8.240 nan 0.000 0.441 2089 V N 2.963 122.986 119.914 0.182 0.000 2.656 2089 V HA 0.572 4.692 4.120 0.000 0.000 0.307 2089 V C -0.090 175.888 176.094 -0.194 0.000 1.051 2089 V CA -1.161 61.181 62.300 0.069 0.000 0.893 2089 V CB 2.048 33.909 31.823 0.064 0.000 0.999 2089 V HN 1.046 nan 8.190 nan 0.000 0.426 2090 K N 2.668 122.775 120.400 -0.489 0.000 2.248 2090 K HA 0.566 4.886 4.320 0.000 0.000 0.281 2090 K C 0.344 176.765 176.600 -0.298 0.000 1.054 2090 K CA -0.255 55.640 56.287 -0.653 0.000 0.903 2090 K CB 1.132 32.908 32.500 -1.206 0.000 1.077 2090 K HN 0.992 nan 8.250 nan 0.000 0.474 2091 T N -0.074 114.389 114.554 -0.151 0.000 2.902 2091 T HA 0.121 4.471 4.350 0.000 0.000 0.287 2091 T C 1.193 175.929 174.700 0.059 0.000 1.048 2091 T CA -0.457 61.622 62.100 -0.035 0.000 0.941 2091 T CB 1.055 69.928 68.868 0.008 0.000 1.432 2091 T HN 0.400 nan 8.240 nan 0.000 0.586 2092 S N -0.356 115.384 115.700 0.065 0.000 2.387 2092 S HA 0.012 4.482 4.470 0.000 0.000 0.226 2092 S C 1.567 176.166 174.600 -0.001 0.000 1.026 2092 S CA 0.585 58.826 58.200 0.068 0.000 0.972 2092 S CB -0.422 62.780 63.200 0.003 0.000 0.814 2092 S HN 0.577 nan 8.310 nan 0.000 0.477 2093 K N 0.196 120.573 120.400 -0.038 0.000 2.367 2093 K HA 0.469 4.789 4.320 0.000 0.000 0.195 2093 K C 0.387 176.750 176.600 -0.396 0.000 1.060 2093 K CA 0.297 56.431 56.287 -0.255 0.000 1.022 2093 K CB 0.689 33.284 32.500 0.159 0.000 0.894 2093 K HN 0.324 nan 8.250 nan 0.000 0.540 2094 A N 0.732 123.438 122.820 -0.190 0.000 2.475 2094 A HA 0.830 5.150 4.320 0.000 0.000 0.281 2094 A C -1.194 176.287 177.584 -0.172 0.000 1.263 2094 A CA -0.654 51.142 52.037 -0.401 0.000 0.776 2094 A CB 1.212 19.738 19.000 -0.791 0.000 1.347 2094 A HN 0.059 nan 8.150 nan 0.000 0.443 2095 I N 0.456 120.850 120.570 -0.294 0.000 2.534 2095 I HA 0.327 4.497 4.170 0.000 0.000 0.288 2095 I C -1.112 174.903 176.117 -0.169 0.000 1.077 2095 I CA -0.219 60.942 61.300 -0.232 0.000 1.051 2095 I CB 1.856 39.752 38.000 -0.173 0.000 1.234 2095 I HN 0.461 nan 8.210 nan 0.000 0.425 2096 L N 6.581 127.748 121.223 -0.093 0.000 2.325 2096 L HA 0.622 4.962 4.340 0.000 0.000 0.279 2096 L C -0.562 176.328 176.870 0.034 0.000 1.054 2096 L CA -0.605 54.218 54.840 -0.028 0.000 0.804 2096 L CB 1.440 43.493 42.059 -0.010 0.000 1.200 2096 L HN 0.439 nan 8.230 nan 0.000 0.436 2097 I N 1.340 121.949 120.570 0.066 0.000 2.499 2097 I HA 0.579 4.749 4.170 0.000 0.000 0.288 2097 I C -0.122 176.043 176.117 0.080 0.000 1.048 2097 I CA -0.319 61.040 61.300 0.099 0.000 1.062 2097 I CB 2.236 40.335 38.000 0.164 0.000 1.238 2097 I HN 0.685 nan 8.210 nan 0.000 0.426 2098 G N 5.946 114.759 108.800 0.022 0.000 2.704 2098 G HA2 0.547 4.507 3.960 0.000 0.000 0.280 2098 G HA3 0.547 4.507 3.960 0.000 0.000 0.280 2098 G C -0.889 173.970 174.900 -0.067 0.000 1.499 2098 G CA -0.473 44.606 45.100 -0.036 0.000 1.146 2098 G HN 0.470 nan 8.290 nan 0.000 0.558 2099 V N 1.146 120.961 119.914 -0.165 0.000 2.743 2099 V HA 0.921 5.041 4.120 0.000 0.000 0.301 2099 V C -0.422 175.597 176.094 -0.126 0.000 1.057 2099 V CA -1.082 61.093 62.300 -0.209 0.000 1.006 2099 V CB 0.772 32.476 31.823 -0.198 0.000 1.024 2099 V HN 0.982 nan 8.190 nan 0.000 0.473 2100 Y N 1.643 121.891 120.300 -0.088 0.000 2.562 2100 Y HA 0.838 5.388 4.550 0.000 0.000 0.345 2100 Y C -0.595 175.290 175.900 -0.024 0.000 1.045 2100 Y CA -1.388 56.671 58.100 -0.068 0.000 1.028 2100 Y CB 0.886 39.301 38.460 -0.076 0.000 1.297 2100 Y HN 0.838 nan 8.280 nan 0.000 0.463 2101 N N 0.244 118.993 118.700 0.082 0.000 2.776 2101 N HA 0.164 4.904 4.740 0.000 0.000 0.319 2101 N C 0.484 176.082 175.510 0.147 0.000 1.316 2101 N CA -0.261 52.816 53.050 0.046 0.000 0.890 2101 N CB 0.076 38.575 38.487 0.021 0.000 1.165 2101 N HN 0.893 nan 8.380 nan 0.000 0.596 2102 E N -0.967 119.284 120.200 0.084 0.000 2.463 2102 E HA -0.121 4.229 4.350 0.000 0.000 0.201 2102 E C 0.396 177.038 176.600 0.069 0.000 1.045 2102 E CA 0.991 57.442 56.400 0.085 0.000 0.872 2102 E CB -0.175 29.554 29.700 0.048 0.000 0.797 2102 E HN 0.357 nan 8.360 nan 0.000 0.538 2103 K N 0.360 120.798 120.400 0.063 0.000 2.444 2103 K HA 0.294 4.614 4.320 0.000 0.000 0.193 2103 K C -0.047 176.573 176.600 0.034 0.000 1.024 2103 K CA 0.202 56.512 56.287 0.038 0.000 1.077 2103 K CB 0.461 32.977 32.500 0.027 0.000 0.833 2103 K HN 0.187 nan 8.250 nan 0.000 0.517 2104 I N 1.152 121.760 120.570 0.063 0.000 2.441 2104 I HA 0.141 4.311 4.170 0.000 0.000 0.295 2104 I C -0.089 175.964 176.117 -0.107 0.000 0.994 2104 I CA -1.055 60.245 61.300 0.000 0.000 1.144 2104 I CB 1.739 39.760 38.000 0.035 0.000 1.314 2104 I HN -0.066 nan 8.210 nan 0.000 0.445 2105 Q N 6.516 126.231 119.800 -0.143 0.000 2.263 2105 Q HA 0.072 4.412 4.340 0.000 0.000 0.270 2105 Q C -1.687 174.092 176.000 -0.368 0.000 1.104 2105 Q CA -1.204 54.489 55.803 -0.183 0.000 0.909 2105 Q CB 0.939 29.602 28.738 -0.125 0.000 1.214 2105 Q HN 0.351 nan 8.270 nan 0.000 0.400 2106 P HA -0.207 nan 4.420 nan 0.000 0.218 2106 P C 1.124 178.153 177.300 -0.452 0.000 1.154 2106 P CA 1.738 64.397 63.100 -0.735 0.000 0.872 2106 P CB 0.224 31.707 31.700 -0.361 0.000 0.790 2107 G N -1.866 106.788 108.800 -0.244 0.000 2.422 2107 G HA2 -0.202 3.758 3.960 0.000 0.000 0.218 2107 G HA3 -0.202 3.758 3.960 0.000 0.000 0.218 2107 G C 1.452 176.264 174.900 -0.147 0.000 1.140 2107 G CA 1.219 46.230 45.100 -0.147 0.000 0.775 2107 G HN 0.196 nan 8.290 nan 0.000 0.545 2108 T N 1.518 115.969 114.554 -0.171 0.000 2.777 2108 T HA 0.060 4.410 4.350 0.000 0.000 0.266 2108 T C 2.854 177.469 174.700 -0.142 0.000 1.040 2108 T CA 1.364 63.387 62.100 -0.129 0.000 1.141 2108 T CB -0.337 68.461 68.868 -0.116 0.000 0.868 2108 T HN 0.355 nan 8.240 nan 0.000 0.444 2109 A N 1.736 124.419 122.820 -0.228 0.000 1.865 2109 A HA 0.027 4.347 4.320 0.000 0.000 0.217 2109 A C 2.670 180.162 177.584 -0.154 0.000 1.191 2109 A CA 2.136 54.058 52.037 -0.192 0.000 0.623 2109 A CB -1.318 17.504 19.000 -0.296 0.000 0.826 2109 A HN 0.510 nan 8.150 nan 0.000 0.444 2110 A N 0.084 122.779 122.820 -0.208 0.000 1.908 2110 A HA -0.253 4.067 4.320 0.000 0.000 0.218 2110 A C 1.936 179.490 177.584 -0.050 0.000 1.181 2110 A CA 2.062 54.003 52.037 -0.160 0.000 0.627 2110 A CB -0.758 18.158 19.000 -0.140 0.000 0.818 2110 A HN 0.573 nan 8.150 nan 0.000 0.445 2111 N N 0.053 118.725 118.700 -0.047 0.000 2.120 2111 N HA -0.121 4.619 4.740 0.000 0.000 0.188 2111 N C 1.718 177.219 175.510 -0.015 0.000 1.024 2111 N CA 1.557 54.596 53.050 -0.018 0.000 0.852 2111 N CB -0.716 37.756 38.487 -0.025 0.000 1.003 2111 N HN 0.268 nan 8.380 nan 0.000 0.424 2112 V N 0.888 120.784 119.914 -0.031 0.000 2.237 2112 V HA -0.189 3.931 4.120 0.000 0.000 0.245 2112 V C 2.440 178.531 176.094 -0.005 0.000 1.046 2112 V CA 1.332 63.620 62.300 -0.019 0.000 1.007 2112 V CB -0.578 31.230 31.823 -0.025 0.000 0.638 2112 V HN 0.060 nan 8.190 nan 0.000 0.445 2113 V N -0.186 119.723 119.914 -0.009 0.000 2.287 2113 V HA -0.242 3.878 4.120 0.000 0.000 0.248 2113 V C 2.513 178.621 176.094 0.024 0.000 1.053 2113 V CA 1.989 64.293 62.300 0.007 0.000 1.027 2113 V CB -0.775 31.048 31.823 0.000 0.000 0.646 2113 V HN 0.570 nan 8.190 nan 0.000 0.447 2114 E N 0.269 120.489 120.200 0.033 0.000 2.204 2114 E HA -0.238 4.112 4.350 0.000 0.000 0.195 2114 E C 2.187 178.813 176.600 0.043 0.000 0.990 2114 E CA 1.326 57.757 56.400 0.052 0.000 0.821 2114 E CB -0.166 29.578 29.700 0.072 0.000 0.750 2114 E HN 0.713 nan 8.360 nan 0.000 0.477 2115 K N 0.926 121.346 120.400 0.034 0.000 2.001 2115 K HA -0.149 4.171 4.320 0.000 0.000 0.208 2115 K C 2.246 178.884 176.600 0.064 0.000 1.048 2115 K CA 0.763 57.074 56.287 0.041 0.000 0.932 2115 K CB -0.201 32.311 32.500 0.020 0.000 0.715 2115 K HN -0.002 nan 8.250 nan 0.000 0.437 2116 L N 1.538 122.786 121.223 0.042 0.000 1.989 2116 L HA -0.129 4.211 4.340 0.000 0.000 0.211 2116 L C 2.374 179.285 176.870 0.068 0.000 1.071 2116 L CA 2.271 57.138 54.840 0.045 0.000 0.749 2116 L CB -1.100 40.962 42.059 0.004 0.000 0.890 2116 L HN 0.347 nan 8.230 nan 0.000 0.431 2117 A N -0.679 122.164 122.820 0.038 0.000 1.873 2117 A HA -0.290 4.030 4.320 0.000 0.000 0.218 2117 A C 2.045 179.651 177.584 0.037 0.000 1.193 2117 A CA 2.157 54.208 52.037 0.024 0.000 0.629 2117 A CB -1.109 17.896 19.000 0.010 0.000 0.826 2117 A HN 0.582 nan 8.150 nan 0.000 0.447 2118 D N -1.872 118.559 120.400 0.052 0.000 2.158 2118 D HA -0.184 4.456 4.640 0.000 0.000 0.197 2118 D C 1.658 177.996 176.300 0.064 0.000 0.995 2118 D CA 1.755 55.785 54.000 0.051 0.000 0.846 2118 D CB -0.418 40.417 40.800 0.059 0.000 0.941 2118 D HN 0.644 nan 8.370 nan 0.000 0.456 2119 Y N 1.419 121.712 120.300 -0.011 0.000 2.133 2119 Y HA -0.136 4.414 4.550 0.000 0.000 0.287 2119 Y C 2.272 178.179 175.900 0.011 0.000 1.134 2119 Y CA 1.214 59.308 58.100 -0.010 0.000 1.133 2119 Y CB -0.575 37.859 38.460 -0.044 0.000 0.987 2119 Y HN -0.110 nan 8.280 nan 0.000 0.502 2120 L N -0.208 120.946 121.223 -0.115 0.000 1.989 2120 L HA -0.276 4.064 4.340 0.000 0.000 0.211 2120 L C 2.495 179.354 176.870 -0.018 0.000 1.071 2120 L CA 1.914 56.700 54.840 -0.090 0.000 0.749 2120 L CB -0.789 41.301 42.059 0.050 0.000 0.890 2120 L HN 0.246 nan 8.230 nan 0.000 0.431 2121 I N 0.126 120.694 120.570 -0.003 0.000 2.315 2121 I HA -0.248 3.922 4.170 0.000 0.000 0.251 2121 I C 2.156 178.250 176.117 -0.040 0.000 1.125 2121 I CA 1.450 62.750 61.300 -0.001 0.000 1.392 2121 I CB -0.689 37.307 38.000 -0.007 0.000 1.065 2121 I HN 0.311 nan 8.210 nan 0.000 0.424 2122 G N -0.391 108.353 108.800 -0.094 0.000 3.124 2122 G HA2 -0.038 3.922 3.960 0.000 0.000 0.212 2122 G HA3 -0.038 3.922 3.960 0.000 0.000 0.212 2122 G C 1.121 175.938 174.900 -0.139 0.000 1.181 2122 G CA 0.054 45.091 45.100 -0.106 0.000 0.803 2122 G HN 0.288 nan 8.290 nan 0.000 0.529 2123 Q N -0.644 119.091 119.800 -0.109 0.000 2.118 2123 Q HA 0.211 4.551 4.340 0.000 0.000 0.219 2123 Q C 1.369 177.388 176.000 0.032 0.000 0.794 2123 Q CA 0.395 56.181 55.803 -0.028 0.000 1.035 2123 Q CB 1.286 30.020 28.738 -0.008 0.000 1.177 2123 Q HN 0.482 nan 8.270 nan 0.000 0.478 2124 G N 0.799 109.573 108.800 -0.043 0.000 2.157 2124 G HA2 -0.273 3.687 3.960 0.000 0.000 0.248 2124 G HA3 -0.273 3.687 3.960 0.000 0.000 0.248 2124 G C -0.041 174.695 174.900 -0.274 0.000 0.979 2124 G CA 0.059 45.057 45.100 -0.169 0.000 0.650 2124 G HN 0.250 nan 8.290 nan 0.000 0.529 2125 F N 0.000 119.972 119.950 0.036 0.000 2.286 2125 F HA 0.000 4.527 4.527 0.000 0.000 0.279 2125 F CA 0.000 58.056 58.000 0.093 0.000 1.383 2125 F CB 0.000 39.149 39.000 0.248 0.000 1.145 2125 F HN 0.000 nan 8.300 nan 0.000 0.574