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 1eyg_1_B DATA FIRST_RESID 2001 DATA SEQUENCE ASRGVNKVIL VGNLGQDPEV RYMPNGGAVA NITLATSESW XXXXXXXXXE DATA SEQUENCE QTEWHRVVLF GKLAEVASEY LRKGSQVYIE GQLRTRKWTD QSGQDRYTTE DATA SEQUENCE VVVNVGGTMQ MLG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2001 A C 0.000 177.587 177.584 0.004 0.000 1.274 2001 A CA 0.000 52.039 52.037 0.004 0.000 0.836 2001 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2002 S N 0.813 116.515 115.700 0.004 0.000 2.634 2002 S HA 0.737 5.208 4.470 0.002 0.000 0.254 2002 S C 1.333 175.937 174.600 0.006 0.000 1.299 2002 S CA 0.660 58.863 58.200 0.004 0.000 0.974 2002 S CB 0.380 63.583 63.200 0.004 0.000 1.001 2002 S HN 2.439 nan 8.310 nan 0.000 0.584 2003 R N -1.049 119.455 120.500 0.006 0.000 3.565 2003 R HA -0.111 4.230 4.340 0.002 0.000 0.593 2003 R C 0.948 177.252 176.300 0.007 0.000 0.241 2003 R CA 1.203 57.307 56.100 0.006 0.000 1.829 2003 R CB -2.288 28.016 30.300 0.007 0.000 0.936 2003 R HN 1.711 nan 8.270 nan 0.000 0.596 2004 G N -1.076 107.729 108.800 0.007 0.000 2.199 2004 G HA2 0.436 4.397 3.960 0.002 0.000 0.364 2004 G HA3 0.436 4.397 3.960 0.002 0.000 0.364 2004 G C 0.350 175.255 174.900 0.008 0.000 1.465 2004 G CA 0.821 45.925 45.100 0.008 0.000 1.049 2004 G HN 1.762 nan 8.290 nan 0.000 0.522 2005 V N 0.684 120.603 119.914 0.009 0.000 2.628 2005 V HA 0.492 4.613 4.120 0.002 0.000 0.306 2005 V C -0.524 175.576 176.094 0.010 0.000 1.045 2005 V CA -0.784 61.522 62.300 0.009 0.000 0.905 2005 V CB 1.759 33.587 31.823 0.009 0.000 0.997 2005 V HN 0.789 nan 8.190 nan 0.000 0.436 2006 N N 3.391 122.097 118.700 0.010 0.000 2.549 2006 N HA 0.473 5.214 4.740 0.002 0.000 0.281 2006 N C -1.198 174.317 175.510 0.008 0.000 1.084 2006 N CA -0.573 52.484 53.050 0.011 0.000 0.862 2006 N CB 1.431 39.927 38.487 0.015 0.000 1.333 2006 N HN 0.809 nan 8.380 nan 0.000 0.523 2007 K N 2.631 123.033 120.400 0.004 0.000 2.557 2007 K HA 0.613 4.934 4.320 0.002 0.000 0.261 2007 K C -2.137 174.453 176.600 -0.016 0.000 0.932 2007 K CA -0.808 55.476 56.287 -0.005 0.000 0.829 2007 K CB 2.019 34.518 32.500 -0.001 0.000 1.358 2007 K HN 0.209 nan 8.250 nan 0.000 0.430 2008 V N 5.047 124.938 119.914 -0.038 0.000 2.841 2008 V HA 0.664 4.785 4.120 0.002 0.000 0.310 2008 V C -1.625 174.401 176.094 -0.113 0.000 1.090 2008 V CA -0.670 61.592 62.300 -0.064 0.000 0.930 2008 V CB 1.707 33.493 31.823 -0.062 0.000 1.014 2008 V HN 0.780 nan 8.190 nan 0.000 0.425 2009 I N 6.765 127.257 120.570 -0.131 0.000 2.447 2009 I HA 0.537 4.708 4.170 0.002 0.000 0.287 2009 I C -0.906 175.081 176.117 -0.217 0.000 1.023 2009 I CA -0.418 60.767 61.300 -0.191 0.000 1.083 2009 I CB 1.825 39.785 38.000 -0.066 0.000 1.245 2009 I HN 0.451 nan 8.210 nan 0.000 0.434 2010 L N 6.543 127.576 121.223 -0.317 0.000 2.388 2010 L HA 0.761 5.102 4.340 0.002 0.000 0.264 2010 L C -1.010 175.729 176.870 -0.217 0.000 0.998 2010 L CA -1.071 53.598 54.840 -0.284 0.000 0.817 2010 L CB 2.628 44.462 42.059 -0.374 0.000 1.338 2010 L HN 0.195 nan 8.230 nan 0.000 0.414 2011 V N 1.072 120.913 119.914 -0.123 0.000 2.567 2011 V HA 0.904 5.025 4.120 0.002 0.000 0.298 2011 V C -0.055 175.998 176.094 -0.068 0.000 1.047 2011 V CA -0.171 62.109 62.300 -0.033 0.000 0.880 2011 V CB 1.595 33.447 31.823 0.050 0.000 1.009 2011 V HN 0.991 nan 8.190 nan 0.000 0.429 2012 G N 4.182 112.944 108.800 -0.063 0.000 2.488 2012 G HA2 0.502 4.463 3.960 0.002 0.000 0.301 2012 G HA3 0.502 4.463 3.960 0.002 0.000 0.301 2012 G C -1.876 172.994 174.900 -0.050 0.000 1.339 2012 G CA -0.895 44.160 45.100 -0.076 0.000 0.803 2012 G HN 0.656 nan 8.290 nan 0.000 0.482 2013 N N -0.667 118.001 118.700 -0.054 0.000 2.361 2013 N HA 0.605 5.346 4.740 0.002 0.000 0.302 2013 N C -0.800 174.725 175.510 0.026 0.000 1.074 2013 N CA -0.774 52.268 53.050 -0.013 0.000 0.850 2013 N CB 2.080 40.562 38.487 -0.007 0.000 1.228 2013 N HN 0.316 nan 8.380 nan 0.000 0.491 2014 L N 1.033 122.288 121.223 0.053 0.000 2.490 2014 L HA 0.213 4.554 4.340 0.002 0.000 0.274 2014 L C 1.695 178.665 176.870 0.166 0.000 1.201 2014 L CA 0.563 55.463 54.840 0.100 0.000 0.869 2014 L CB 0.081 42.176 42.059 0.060 0.000 1.123 2014 L HN 0.964 nan 8.230 nan 0.000 0.484 2015 G N 2.233 111.209 108.800 0.293 0.000 2.985 2015 G HA2 0.069 4.030 3.960 0.002 0.000 0.209 2015 G HA3 0.069 4.030 3.960 0.002 0.000 0.209 2015 G C 0.318 175.286 174.900 0.113 0.000 1.165 2015 G CA 0.183 45.483 45.100 0.335 0.000 0.776 2015 G HN 0.602 nan 8.290 nan 0.000 0.541 2016 Q N 0.394 120.241 119.800 0.078 0.000 2.574 2016 Q HA 0.092 4.433 4.340 0.002 0.000 0.265 2016 Q C -1.949 174.061 176.000 0.018 0.000 0.975 2016 Q CA -0.785 55.032 55.803 0.023 0.000 0.923 2016 Q CB 1.021 29.749 28.738 -0.016 0.000 1.518 2016 Q HN 0.053 nan 8.270 nan 0.000 0.401 2017 D N 4.136 124.541 120.400 0.008 0.000 2.601 2017 D HA 0.058 4.699 4.640 0.002 0.000 0.229 2017 D C -2.287 174.009 176.300 -0.005 0.000 1.140 2017 D CA 0.068 54.070 54.000 0.003 0.000 0.862 2017 D CB 0.265 41.065 40.800 0.000 0.000 1.192 2017 D HN 0.284 nan 8.370 nan 0.000 0.480 2018 P HA 0.163 nan 4.420 nan 0.000 0.262 2018 P C -0.399 176.882 177.300 -0.031 0.000 1.199 2018 P CA 0.410 63.495 63.100 -0.025 0.000 0.763 2018 P CB 0.174 31.858 31.700 -0.028 0.000 0.790 2019 E N 3.822 123.996 120.200 -0.044 0.000 1.936 2019 E HA 0.321 4.672 4.350 0.002 0.000 0.267 2019 E C -0.145 176.415 176.600 -0.066 0.000 1.076 2019 E CA -0.605 55.769 56.400 -0.045 0.000 0.870 2019 E CB -0.207 29.463 29.700 -0.050 0.000 1.093 2019 E HN 0.311 nan 8.360 nan 0.000 0.411 2020 V N 2.862 122.743 119.914 -0.054 0.000 2.498 2020 V HA 0.629 4.750 4.120 0.002 0.000 0.279 2020 V C 0.497 176.539 176.094 -0.088 0.000 1.048 2020 V CA -0.452 61.785 62.300 -0.104 0.000 0.967 2020 V CB 0.982 32.762 31.823 -0.071 0.000 0.988 2020 V HN 0.837 nan 8.190 nan 0.000 0.473 2021 R N 2.856 123.231 120.500 -0.209 0.000 2.867 2021 R HA 0.558 4.899 4.340 0.002 0.000 0.268 2021 R C -1.932 174.142 176.300 -0.377 0.000 1.014 2021 R CA -0.779 55.257 56.100 -0.108 0.000 0.946 2021 R CB 1.962 32.232 30.300 -0.050 0.000 1.208 2021 R HN 0.579 nan 8.270 nan 0.000 0.477 2022 Y N 3.265 123.566 120.300 0.001 0.000 2.686 2022 Y HA 0.208 4.759 4.550 0.002 0.000 0.331 2022 Y C 0.835 176.746 175.900 0.017 0.000 0.996 2022 Y CA -0.782 57.326 58.100 0.013 0.000 1.293 2022 Y CB 1.189 39.654 38.460 0.009 0.000 1.092 2022 Y HN 0.527 nan 8.280 nan 0.000 0.524 2023 M N 2.958 122.597 119.600 0.065 0.000 1.796 2023 M HA 0.220 4.701 4.480 0.002 0.000 0.161 2023 M C -1.835 174.512 176.300 0.079 0.000 1.234 2023 M CA -0.432 54.907 55.300 0.065 0.000 0.734 2023 M CB 0.108 32.743 32.600 0.057 0.000 1.055 2023 M HN 0.217 nan 8.290 nan 0.000 0.301 2024 P HA 0.021 nan 4.420 nan 0.000 0.317 2024 P C -0.531 176.801 177.300 0.053 0.000 1.427 2024 P CA 1.052 64.182 63.100 0.049 0.000 0.820 2024 P CB -0.587 31.132 31.700 0.032 0.000 1.894 2025 N N -0.386 118.336 118.700 0.037 0.000 2.276 2025 N HA 0.316 5.057 4.740 0.002 0.000 0.279 2025 N C 0.797 176.333 175.510 0.043 0.000 1.379 2025 N CA 0.639 53.711 53.050 0.035 0.000 0.886 2025 N CB -1.678 36.822 38.487 0.022 0.000 1.199 2025 N HN 0.855 nan 8.380 nan 0.000 0.493 2026 G N 0.678 109.515 108.800 0.062 0.000 3.026 2026 G HA2 0.279 4.240 3.960 0.002 0.000 0.252 2026 G HA3 0.279 4.240 3.960 0.002 0.000 0.252 2026 G C 0.401 175.358 174.900 0.095 0.000 1.070 2026 G CA -0.004 45.138 45.100 0.070 0.000 1.183 2026 G HN 1.613 nan 8.290 nan 0.000 0.571 2027 G N -0.050 108.850 108.800 0.167 0.000 2.389 2027 G HA2 0.717 4.678 3.960 0.002 0.000 0.287 2027 G HA3 0.717 4.678 3.960 0.002 0.000 0.287 2027 G C 0.473 175.378 174.900 0.009 0.000 1.126 2027 G CA 0.507 45.739 45.100 0.220 0.000 1.073 2027 G HN 2.095 nan 8.290 nan 0.000 0.429 2028 A N 2.289 125.021 122.820 -0.146 0.000 2.333 2028 A HA 0.487 4.808 4.320 0.002 0.000 0.298 2028 A C -0.975 176.537 177.584 -0.121 0.000 1.239 2028 A CA -0.383 51.527 52.037 -0.212 0.000 0.896 2028 A CB 0.634 19.612 19.000 -0.037 0.000 1.421 2028 A HN 1.147 nan 8.150 nan 0.000 0.433 2029 V N 1.399 121.159 119.914 -0.256 0.000 2.559 2029 V HA 0.696 4.817 4.120 0.002 0.000 0.289 2029 V C 0.260 176.181 176.094 -0.289 0.000 1.036 2029 V CA -0.047 62.109 62.300 -0.240 0.000 0.887 2029 V CB 1.457 33.203 31.823 -0.130 0.000 1.022 2029 V HN 1.535 nan 8.190 nan 0.000 0.442 2030 A N 4.119 126.756 122.820 -0.306 0.000 2.312 2030 A HA 0.898 5.219 4.320 0.002 0.000 0.328 2030 A C -0.403 177.039 177.584 -0.237 0.000 1.158 2030 A CA -0.548 51.351 52.037 -0.231 0.000 0.821 2030 A CB 0.951 19.844 19.000 -0.179 0.000 1.170 2030 A HN 0.797 nan 8.150 nan 0.000 0.490 2031 N N 0.032 118.632 118.700 -0.165 0.000 2.296 2031 N HA 0.678 5.419 4.740 0.002 0.000 0.294 2031 N C -0.764 174.693 175.510 -0.089 0.000 1.033 2031 N CA -0.428 52.537 53.050 -0.140 0.000 0.839 2031 N CB 1.867 40.280 38.487 -0.123 0.000 1.395 2031 N HN 0.715 nan 8.380 nan 0.000 0.479 2032 I N -2.157 118.373 120.570 -0.065 0.000 3.042 2032 I HA 0.719 4.890 4.170 0.002 0.000 0.310 2032 I C -1.070 175.062 176.117 0.025 0.000 1.117 2032 I CA -0.729 60.559 61.300 -0.020 0.000 1.003 2032 I CB 2.593 40.579 38.000 -0.023 0.000 1.228 2032 I HN 0.234 nan 8.210 nan 0.000 0.443 2033 T N 4.648 119.252 114.554 0.082 0.000 2.930 2033 T HA 0.500 4.851 4.350 0.002 0.000 0.313 2033 T C -0.691 174.177 174.700 0.280 0.000 1.019 2033 T CA -0.263 61.948 62.100 0.185 0.000 1.004 2033 T CB 1.074 70.043 68.868 0.168 0.000 0.987 2033 T HN 0.399 nan 8.240 nan 0.000 0.456 2034 L N 3.283 124.645 121.223 0.232 0.000 2.307 2034 L HA 0.817 5.158 4.340 0.002 0.000 0.282 2034 L C -0.040 176.848 176.870 0.031 0.000 1.051 2034 L CA -0.439 54.479 54.840 0.130 0.000 0.804 2034 L CB 0.934 43.020 42.059 0.044 0.000 1.197 2034 L HN 0.769 nan 8.230 nan 0.000 0.431 2035 A N 2.367 125.046 122.820 -0.235 0.000 2.304 2035 A HA 0.786 5.107 4.320 0.002 0.000 0.323 2035 A C -0.467 176.914 177.584 -0.337 0.000 1.195 2035 A CA -0.156 51.482 52.037 -0.665 0.000 0.826 2035 A CB 0.754 19.135 19.000 -1.032 0.000 1.184 2035 A HN 0.728 nan 8.150 nan 0.000 0.496 2036 T N -0.450 113.925 114.554 -0.298 0.000 2.886 2036 T HA 0.781 5.132 4.350 0.002 0.000 0.292 2036 T C -0.253 174.314 174.700 -0.221 0.000 1.012 2036 T CA -0.075 61.922 62.100 -0.172 0.000 0.982 2036 T CB 1.336 70.178 68.868 -0.044 0.000 1.018 2036 T HN 1.462 nan 8.240 nan 0.000 0.451 2037 S N 1.247 116.828 115.700 -0.198 0.000 2.704 2037 S HA 0.870 5.341 4.470 0.002 0.000 0.296 2037 S C -1.204 173.263 174.600 -0.222 0.000 1.138 2037 S CA -0.953 57.113 58.200 -0.223 0.000 0.875 2037 S CB 2.125 65.191 63.200 -0.223 0.000 1.151 2037 S HN 1.219 nan 8.310 nan 0.000 0.500 2038 E N 0.191 120.202 120.200 -0.314 0.000 2.321 2038 E HA 0.624 4.975 4.350 0.002 0.000 0.281 2038 E C -1.167 175.064 176.600 -0.615 0.000 0.910 2038 E CA -0.769 55.407 56.400 -0.372 0.000 0.770 2038 E CB 1.742 31.248 29.700 -0.325 0.000 1.225 2038 E HN 0.524 nan 8.360 nan 0.000 0.417 2039 S N 1.791 117.227 115.700 -0.440 0.000 2.690 2039 S HA 0.784 5.255 4.470 0.002 0.000 0.285 2039 S C -0.835 173.596 174.600 -0.281 0.000 1.135 2039 S CA -0.240 57.703 58.200 -0.428 0.000 1.020 2039 S CB 0.161 63.277 63.200 -0.141 0.000 1.159 2039 S HN 0.765 nan 8.310 nan 0.000 0.534 2051 Q N 3.103 122.632 119.800 -0.451 0.000 2.360 2051 Q HA 0.363 4.704 4.340 0.002 0.000 0.254 2051 Q C -0.885 174.962 176.000 -0.255 0.000 0.975 2051 Q CA -0.103 55.527 55.803 -0.289 0.000 0.912 2051 Q CB 1.600 30.124 28.738 -0.356 0.000 1.212 2051 Q HN 0.385 nan 8.270 nan 0.000 0.452 2052 T N 2.712 117.162 114.554 -0.174 0.000 2.943 2052 T HA 0.528 4.879 4.350 0.002 0.000 0.284 2052 T C -0.739 173.815 174.700 -0.244 0.000 1.015 2052 T CA -0.572 61.383 62.100 -0.242 0.000 1.042 2052 T CB 0.982 69.678 68.868 -0.286 0.000 1.055 2052 T HN 0.635 nan 8.240 nan 0.000 0.500 2053 E N 1.879 121.854 120.200 -0.375 0.000 2.272 2053 E HA 0.293 4.644 4.350 0.002 0.000 0.269 2053 E C -1.534 174.684 176.600 -0.638 0.000 0.877 2053 E CA -0.408 55.767 56.400 -0.374 0.000 0.755 2053 E CB 1.578 31.087 29.700 -0.317 0.000 1.192 2053 E HN 0.683 nan 8.360 nan 0.000 0.422 2054 W N 1.111 122.234 121.300 -0.296 0.000 2.496 2054 W HA 0.347 5.007 4.660 0.001 0.000 0.327 2054 W C 0.153 176.433 176.519 -0.399 0.000 1.086 2054 W CA -0.274 56.933 57.345 -0.229 0.000 1.222 2054 W CB 0.934 30.328 29.460 -0.109 0.000 1.304 2054 W HN 0.448 nan 8.180 nan 0.000 0.547 2055 H N 0.092 119.258 119.070 0.160 0.000 2.572 2055 H HA 0.728 5.284 4.556 0.001 0.000 0.359 2055 H C 0.193 175.571 175.328 0.083 0.000 1.134 2055 H CA -1.046 55.050 56.048 0.080 0.000 1.187 2055 H CB 1.136 30.900 29.762 0.003 0.000 1.597 2055 H HN 0.402 nan 8.280 nan 0.000 0.524 2056 R N 1.854 122.452 120.500 0.162 0.000 2.215 2056 R HA 0.610 4.951 4.340 0.002 0.000 0.336 2056 R C -1.146 175.180 176.300 0.043 0.000 0.996 2056 R CA -0.713 55.433 56.100 0.077 0.000 0.847 2056 R CB -0.126 30.199 30.300 0.041 0.000 1.127 2056 R HN 0.473 nan 8.270 nan 0.000 0.465 2057 V N 3.199 123.116 119.914 0.005 0.000 2.448 2057 V HA 0.643 4.764 4.120 0.002 0.000 0.295 2057 V C 0.156 176.182 176.094 -0.113 0.000 1.025 2057 V CA -0.844 61.429 62.300 -0.045 0.000 0.859 2057 V CB 1.744 33.535 31.823 -0.053 0.000 0.988 2057 V HN 0.852 nan 8.190 nan 0.000 0.431 2058 V N 4.943 124.751 119.914 -0.176 0.000 2.409 2058 V HA 0.694 4.815 4.120 0.002 0.000 0.291 2058 V C -0.678 175.089 176.094 -0.545 0.000 1.020 2058 V CA -0.494 61.589 62.300 -0.362 0.000 0.848 2058 V CB 1.351 32.936 31.823 -0.397 0.000 0.990 2058 V HN 0.669 nan 8.190 nan 0.000 0.430 2059 L N 5.651 126.566 121.223 -0.513 0.000 2.343 2059 L HA 0.703 5.044 4.340 0.002 0.000 0.275 2059 L C -0.487 176.039 176.870 -0.572 0.000 1.056 2059 L CA -0.241 54.358 54.840 -0.403 0.000 0.804 2059 L CB 1.578 43.518 42.059 -0.198 0.000 1.203 2059 L HN 0.616 nan 8.230 nan 0.000 0.440 2060 F N -0.595 119.325 119.950 -0.049 0.000 2.639 2060 F HA 0.714 5.245 4.527 0.007 0.000 0.339 2060 F C 1.212 176.983 175.800 -0.048 0.000 1.071 2060 F CA -0.012 57.955 58.000 -0.056 0.000 0.994 2060 F CB 0.777 39.752 39.000 -0.043 0.000 1.341 2060 F HN 0.662 nan 8.300 nan 0.000 0.498 2061 G N 0.458 109.368 108.800 0.183 0.000 2.684 2061 G HA2 -0.410 3.551 3.960 0.002 0.000 0.342 2061 G HA3 -0.410 3.551 3.960 0.002 0.000 0.342 2061 G C 1.279 176.207 174.900 0.046 0.000 1.316 2061 G CA 1.752 46.904 45.100 0.086 0.000 0.994 2061 G HN 1.057 nan 8.290 nan 0.000 0.541 2062 K N -1.075 119.352 120.400 0.044 0.000 2.020 2062 K HA 0.030 4.351 4.320 0.002 0.000 0.212 2062 K C 2.778 179.390 176.600 0.021 0.000 1.050 2062 K CA 2.558 58.864 56.287 0.031 0.000 0.929 2062 K CB -0.815 31.704 32.500 0.031 0.000 0.714 2062 K HN 0.657 nan 8.250 nan 0.000 0.443 2063 L N 0.271 121.509 121.223 0.025 0.000 2.081 2063 L HA -0.164 4.177 4.340 0.002 0.000 0.212 2063 L C 2.997 179.855 176.870 -0.020 0.000 1.080 2063 L CA 2.193 57.038 54.840 0.008 0.000 0.754 2063 L CB -1.713 40.356 42.059 0.015 0.000 0.893 2063 L HN 0.554 nan 8.230 nan 0.000 0.433 2064 A N -0.295 122.506 122.820 -0.031 0.000 1.845 2064 A HA -0.188 4.133 4.320 0.002 0.000 0.215 2064 A C 2.214 179.760 177.584 -0.064 0.000 1.195 2064 A CA 1.435 53.423 52.037 -0.083 0.000 0.616 2064 A CB -0.409 18.526 19.000 -0.108 0.000 0.832 2064 A HN 0.354 nan 8.150 nan 0.000 0.443 2065 E N -0.384 119.797 120.200 -0.031 0.000 2.058 2065 E HA -0.148 4.203 4.350 0.002 0.000 0.194 2065 E C 2.177 178.780 176.600 0.005 0.000 0.997 2065 E CA 1.338 57.738 56.400 0.000 0.000 0.801 2065 E CB -0.998 28.721 29.700 0.033 0.000 0.746 2065 E HN 0.385 nan 8.360 nan 0.000 0.450 2066 V N 1.271 121.187 119.914 0.003 0.000 2.332 2066 V HA -0.272 3.849 4.120 0.002 0.000 0.248 2066 V C 2.216 178.309 176.094 -0.002 0.000 1.055 2066 V CA 2.264 64.567 62.300 0.005 0.000 1.038 2066 V CB -0.555 31.273 31.823 0.007 0.000 0.651 2066 V HN 0.273 nan 8.190 nan 0.000 0.450 2067 A N -0.682 122.128 122.820 -0.016 0.000 1.865 2067 A HA -0.246 4.075 4.320 0.002 0.000 0.217 2067 A C 2.597 180.170 177.584 -0.017 0.000 1.191 2067 A CA 2.613 54.636 52.037 -0.023 0.000 0.623 2067 A CB -1.282 17.689 19.000 -0.048 0.000 0.826 2067 A HN 0.662 nan 8.150 nan 0.000 0.444 2068 S N -0.795 114.894 115.700 -0.019 0.000 2.359 2068 S HA -0.182 4.289 4.470 0.002 0.000 0.224 2068 S C 2.149 176.756 174.600 0.011 0.000 1.035 2068 S CA 2.317 60.515 58.200 -0.003 0.000 1.018 2068 S CB -0.569 62.635 63.200 0.008 0.000 0.876 2068 S HN 0.805 nan 8.310 nan 0.000 0.448 2069 E N -0.413 119.795 120.200 0.015 0.000 2.017 2069 E HA -0.102 4.249 4.350 0.002 0.000 0.193 2069 E C 2.194 178.801 176.600 0.012 0.000 0.997 2069 E CA 1.983 58.394 56.400 0.018 0.000 0.804 2069 E CB -1.637 28.075 29.700 0.020 0.000 0.757 2069 E HN 1.050 nan 8.360 nan 0.000 0.448 2070 Y N -0.939 119.366 120.300 0.009 0.000 2.507 2070 Y HA 0.623 5.174 4.550 0.002 0.000 0.263 2070 Y C 1.346 177.250 175.900 0.007 0.000 1.093 2070 Y CA -0.051 58.054 58.100 0.008 0.000 1.285 2070 Y CB 0.432 38.897 38.460 0.009 0.000 1.115 2070 Y HN 0.229 nan 8.280 nan 0.000 0.533 2071 L N 1.711 122.936 121.223 0.004 0.000 2.326 2071 L HA 0.683 5.024 4.340 0.002 0.000 0.278 2071 L C 0.385 177.259 176.870 0.005 0.000 1.092 2071 L CA -0.888 53.954 54.840 0.004 0.000 0.810 2071 L CB 0.996 43.054 42.059 -0.002 0.000 1.153 2071 L HN 0.589 nan 8.230 nan 0.000 0.439 2072 R N 2.616 123.122 120.500 0.009 0.000 2.836 2072 R HA 0.490 4.831 4.340 0.002 0.000 0.269 2072 R C 0.847 177.157 176.300 0.017 0.000 1.010 2072 R CA -0.064 56.042 56.100 0.011 0.000 0.930 2072 R CB 0.526 30.832 30.300 0.010 0.000 1.218 2072 R HN 0.702 nan 8.270 nan 0.000 0.473 2073 K N 0.185 120.596 120.400 0.019 0.000 2.591 2073 K HA -0.253 4.068 4.320 0.002 0.000 0.198 2073 K C 1.780 178.404 176.600 0.039 0.000 0.669 2073 K CA 3.090 59.395 56.287 0.029 0.000 0.849 2073 K CB -0.890 31.626 32.500 0.025 0.000 0.272 2073 K HN 0.902 nan 8.250 nan 0.000 1.056 2074 G N 0.977 109.799 108.800 0.037 0.000 2.687 2074 G HA2 -0.140 3.821 3.960 0.002 0.000 0.209 2074 G HA3 -0.140 3.821 3.960 0.002 0.000 0.209 2074 G C 0.438 175.354 174.900 0.026 0.000 1.146 2074 G CA 0.688 45.810 45.100 0.037 0.000 0.787 2074 G HN 0.428 nan 8.290 nan 0.000 0.532 2075 S N -0.656 115.058 115.700 0.023 0.000 2.558 2075 S HA 0.111 4.582 4.470 0.002 0.000 0.288 2075 S C 0.316 174.924 174.600 0.013 0.000 1.318 2075 S CA -0.250 57.960 58.200 0.016 0.000 1.056 2075 S CB 0.710 63.919 63.200 0.015 0.000 0.853 2075 S HN 0.511 nan 8.310 nan 0.000 0.505 2076 Q N 3.190 122.996 119.800 0.010 0.000 2.314 2076 Q HA 0.581 4.922 4.340 0.002 0.000 0.259 2076 Q C -0.680 175.329 176.000 0.016 0.000 0.951 2076 Q CA -0.736 55.070 55.803 0.007 0.000 0.909 2076 Q CB 1.166 29.906 28.738 0.005 0.000 1.236 2076 Q HN 0.651 nan 8.270 nan 0.000 0.444 2077 V N 1.578 121.501 119.914 0.014 0.000 3.141 2077 V HA 0.652 4.773 4.120 0.002 0.000 0.312 2077 V C -1.791 174.336 176.094 0.055 0.000 1.157 2077 V CA -0.926 61.393 62.300 0.032 0.000 1.041 2077 V CB 1.805 33.632 31.823 0.007 0.000 1.071 2077 V HN 0.787 nan 8.190 nan 0.000 0.441 2078 Y N 1.842 122.120 120.300 -0.037 0.000 2.364 2078 Y HA 0.836 5.387 4.550 0.002 0.000 0.340 2078 Y C -0.908 174.968 175.900 -0.041 0.000 0.975 2078 Y CA -1.207 56.867 58.100 -0.042 0.000 1.089 2078 Y CB 1.639 40.078 38.460 -0.034 0.000 1.192 2078 Y HN 0.776 nan 8.280 nan 0.000 0.454 2079 I N 5.852 125.984 120.570 -0.730 0.000 2.533 2079 I HA 0.304 4.475 4.170 0.002 0.000 0.290 2079 I C -1.121 174.591 176.117 -0.675 0.000 1.056 2079 I CA -0.741 60.229 61.300 -0.551 0.000 1.057 2079 I CB 2.127 39.955 38.000 -0.286 0.000 1.240 2079 I HN 0.645 nan 8.210 nan 0.000 0.423 2080 E N 5.091 125.025 120.200 -0.444 0.000 2.182 2080 E HA 0.646 4.997 4.350 0.002 0.000 0.258 2080 E C -0.750 175.779 176.600 -0.118 0.000 0.879 2080 E CA -0.335 55.908 56.400 -0.262 0.000 0.754 2080 E CB 1.704 31.335 29.700 -0.115 0.000 1.162 2080 E HN 0.838 nan 8.360 nan 0.000 0.419 2081 G N 2.982 111.726 108.800 -0.094 0.000 2.911 2081 G HA2 0.358 4.319 3.960 0.002 0.000 0.299 2081 G HA3 0.358 4.319 3.960 0.002 0.000 0.299 2081 G C -1.075 173.815 174.900 -0.017 0.000 1.283 2081 G CA -0.488 44.589 45.100 -0.038 0.000 0.805 2081 G HN 0.469 nan 8.290 nan 0.000 0.548 2082 Q N -1.098 118.708 119.800 0.009 0.000 2.359 2082 Q HA 0.609 4.950 4.340 0.002 0.000 0.275 2082 Q C -1.457 174.559 176.000 0.026 0.000 1.082 2082 Q CA -0.904 54.909 55.803 0.017 0.000 0.849 2082 Q CB 2.718 31.473 28.738 0.028 0.000 1.377 2082 Q HN 0.246 nan 8.270 nan 0.000 0.452 2083 L N 1.728 122.968 121.223 0.029 0.000 2.264 2083 L HA 0.399 4.740 4.340 0.002 0.000 0.289 2083 L C -0.618 176.284 176.870 0.052 0.000 1.044 2083 L CA 0.396 55.260 54.840 0.040 0.000 0.807 2083 L CB 0.829 42.909 42.059 0.036 0.000 1.192 2083 L HN 0.462 nan 8.230 nan 0.000 0.425 2084 R N 2.281 122.820 120.500 0.066 0.000 2.561 2084 R HA 0.658 4.999 4.340 0.002 0.000 0.297 2084 R C -1.286 175.073 176.300 0.098 0.000 0.969 2084 R CA -0.397 55.750 56.100 0.079 0.000 0.879 2084 R CB 1.580 31.930 30.300 0.084 0.000 1.178 2084 R HN 0.574 nan 8.270 nan 0.000 0.445 2085 T N 5.266 119.891 114.554 0.117 0.000 2.815 2085 T HA 0.411 4.762 4.350 0.002 0.000 0.289 2085 T C -0.826 173.997 174.700 0.204 0.000 1.000 2085 T CA -0.774 61.427 62.100 0.168 0.000 0.958 2085 T CB 0.670 69.644 68.868 0.178 0.000 0.944 2085 T HN 0.547 nan 8.240 nan 0.000 0.442 2086 R N 2.240 122.862 120.500 0.204 0.000 2.589 2086 R HA 0.636 4.977 4.340 0.002 0.000 0.293 2086 R C -0.404 176.005 176.300 0.182 0.000 0.963 2086 R CA -1.215 54.989 56.100 0.173 0.000 0.905 2086 R CB 1.757 32.132 30.300 0.124 0.000 1.144 2086 R HN 0.530 nan 8.270 nan 0.000 0.459 2087 K N 1.900 122.308 120.400 0.014 0.000 2.110 2087 K HA 0.463 4.784 4.320 0.002 0.000 0.263 2087 K C -1.271 175.342 176.600 0.022 0.000 0.975 2087 K CA -0.770 55.352 56.287 -0.276 0.000 0.895 2087 K CB 1.347 33.423 32.500 -0.706 0.000 1.060 2087 K HN 0.836 nan 8.250 nan 0.000 0.448 2088 W N 0.644 121.789 121.300 -0.258 0.000 3.624 2088 W HA 0.284 4.943 4.660 -0.002 0.000 0.312 2088 W C -1.640 174.802 176.519 -0.128 0.000 1.203 2088 W CA -0.716 56.543 57.345 -0.143 0.000 1.225 2088 W CB 0.487 29.897 29.460 -0.084 0.000 1.321 2088 W HN 0.655 nan 8.180 nan 0.000 0.506 2089 T N 1.893 116.225 114.554 -0.370 0.000 2.869 2089 T HA 0.270 4.621 4.350 0.002 0.000 0.295 2089 T C -0.519 174.000 174.700 -0.302 0.000 0.987 2089 T CA -0.257 61.603 62.100 -0.400 0.000 1.109 2089 T CB 1.652 70.414 68.868 -0.178 0.000 0.932 2089 T HN 0.514 nan 8.240 nan 0.000 0.518 2090 D N 0.885 121.095 120.400 -0.316 0.000 2.437 2090 D HA 0.147 4.788 4.640 0.002 0.000 0.259 2090 D C 0.341 176.646 176.300 0.007 0.000 1.118 2090 D CA -0.800 53.183 54.000 -0.028 0.000 1.017 2090 D CB 1.003 41.809 40.800 0.010 0.000 1.120 2090 D HN 0.539 nan 8.370 nan 0.000 0.541 2091 Q N 0.388 120.224 119.800 0.061 0.000 2.871 2091 Q HA 0.132 4.473 4.340 0.002 0.000 0.218 2091 Q C -0.134 175.873 176.000 0.012 0.000 1.204 2091 Q CA 0.318 56.142 55.803 0.035 0.000 0.922 2091 Q CB -0.019 28.746 28.738 0.046 0.000 1.751 2091 Q HN 0.155 nan 8.270 nan 0.000 0.476 2092 S N -1.474 114.220 115.700 -0.011 0.000 2.298 2092 S HA 0.211 4.682 4.470 0.002 0.000 0.249 2092 S C 0.797 175.377 174.600 -0.034 0.000 0.952 2092 S CA 0.280 58.469 58.200 -0.018 0.000 1.557 2092 S CB 0.632 63.819 63.200 -0.020 0.000 1.218 2092 S HN 0.741 nan 8.310 nan 0.000 0.613 2093 G N 2.006 110.777 108.800 -0.048 0.000 2.159 2093 G HA2 -0.252 3.709 3.960 0.002 0.000 0.256 2093 G HA3 -0.252 3.709 3.960 0.002 0.000 0.256 2093 G C -0.334 174.514 174.900 -0.086 0.000 0.977 2093 G CA 0.528 45.593 45.100 -0.059 0.000 0.652 2093 G HN 0.678 nan 8.290 nan 0.000 0.531 2094 Q N 1.363 121.096 119.800 -0.111 0.000 2.278 2094 Q HA 0.643 4.984 4.340 0.002 0.000 0.257 2094 Q C -0.612 175.238 176.000 -0.250 0.000 0.928 2094 Q CA -1.153 54.568 55.803 -0.138 0.000 0.932 2094 Q CB 1.158 29.831 28.738 -0.108 0.000 1.221 2094 Q HN 0.213 nan 8.270 nan 0.000 0.434 2095 D N 3.013 123.277 120.400 -0.228 0.000 2.425 2095 D HA 0.168 4.809 4.640 0.002 0.000 0.247 2095 D C -0.107 175.943 176.300 -0.418 0.000 1.147 2095 D CA 0.221 54.019 54.000 -0.337 0.000 0.879 2095 D CB 0.660 41.343 40.800 -0.195 0.000 1.179 2095 D HN 0.349 nan 8.370 nan 0.000 0.456 2096 R N 2.012 122.030 120.500 -0.802 0.000 2.854 2096 R HA 0.510 4.851 4.340 0.002 0.000 0.271 2096 R C -0.869 175.053 176.300 -0.630 0.000 0.994 2096 R CA -0.794 54.818 56.100 -0.813 0.000 0.945 2096 R CB 1.269 30.462 30.300 -1.846 0.000 1.194 2096 R HN 0.391 nan 8.270 nan 0.000 0.476 2097 Y N -0.586 119.681 120.300 -0.055 0.000 2.536 2097 Y HA 0.496 5.045 4.550 -0.001 0.000 0.347 2097 Y C -0.068 176.054 175.900 0.371 0.000 1.000 2097 Y CA -0.481 57.737 58.100 0.196 0.000 1.051 2097 Y CB 2.736 41.251 38.460 0.092 0.000 1.259 2097 Y HN 0.504 nan 8.280 nan 0.000 0.468 2098 T N -0.611 114.236 114.554 0.489 0.000 3.237 2098 T HA 0.383 4.734 4.350 0.002 0.000 0.319 2098 T C -0.692 174.129 174.700 0.200 0.000 1.037 2098 T CA -1.117 61.167 62.100 0.307 0.000 1.048 2098 T CB 1.117 70.115 68.868 0.216 0.000 1.081 2098 T HN 0.661 nan 8.240 nan 0.000 0.455 2099 T N 1.182 115.828 114.554 0.155 0.000 2.829 2099 T HA 0.771 5.122 4.350 0.002 0.000 0.282 2099 T C -0.639 174.115 174.700 0.090 0.000 0.990 2099 T CA -0.539 61.631 62.100 0.117 0.000 1.028 2099 T CB 1.217 70.147 68.868 0.103 0.000 0.951 2099 T HN 0.712 nan 8.240 nan 0.000 0.460 2100 E N 1.544 121.791 120.200 0.078 0.000 2.449 2100 E HA 0.528 4.879 4.350 0.002 0.000 0.278 2100 E C -1.385 175.249 176.600 0.056 0.000 0.992 2100 E CA -1.210 55.227 56.400 0.063 0.000 0.807 2100 E CB 2.343 32.065 29.700 0.036 0.000 1.350 2100 E HN 0.469 nan 8.360 nan 0.000 0.462 2101 V N 1.882 121.820 119.914 0.040 0.000 2.364 2101 V HA 0.282 4.403 4.120 0.002 0.000 0.272 2101 V C -0.222 175.878 176.094 0.010 0.000 1.036 2101 V CA -0.606 61.704 62.300 0.016 0.000 0.880 2101 V CB 0.972 32.783 31.823 -0.020 0.000 0.991 2101 V HN 0.472 nan 8.190 nan 0.000 0.460 2102 V N 4.306 124.247 119.914 0.046 0.000 2.459 2102 V HA 0.648 4.769 4.120 0.002 0.000 0.295 2102 V C -0.274 175.885 176.094 0.109 0.000 1.029 2102 V CA -0.581 61.779 62.300 0.101 0.000 0.874 2102 V CB 1.782 33.738 31.823 0.222 0.000 0.985 2102 V HN 0.456 nan 8.190 nan 0.000 0.438 2103 V N 5.839 125.815 119.914 0.104 0.000 2.299 2103 V HA 0.508 4.629 4.120 0.002 0.000 0.255 2103 V C 0.887 177.100 176.094 0.197 0.000 1.100 2103 V CA 0.728 63.083 62.300 0.093 0.000 0.938 2103 V CB -0.708 31.127 31.823 0.020 0.000 1.139 2103 V HN 1.184 nan 8.190 nan 0.000 0.490 2104 N N 3.640 122.424 118.700 0.140 0.000 1.968 2104 N HA 0.636 5.377 4.740 0.002 0.000 0.151 2104 N C 1.597 177.131 175.510 0.040 0.000 1.344 2104 N CA 0.434 53.539 53.050 0.091 0.000 1.057 2104 N CB -0.488 38.004 38.487 0.009 0.000 1.232 2104 N HN 0.482 nan 8.380 nan 0.000 0.355 2105 V N 0.444 120.365 119.914 0.011 0.000 2.305 2105 V HA 0.175 4.296 4.120 0.002 0.000 0.207 2105 V C 2.113 178.217 176.094 0.017 0.000 0.919 2105 V CA 2.622 64.926 62.300 0.005 0.000 1.017 2105 V CB -1.381 30.441 31.823 -0.001 0.000 0.667 2105 V HN 1.045 nan 8.190 nan 0.000 0.500 2106 G N 0.491 109.300 108.800 0.016 0.000 3.471 2106 G HA2 0.514 4.475 3.960 0.002 0.000 0.254 2106 G HA3 0.514 4.475 3.960 0.002 0.000 0.254 2106 G C 0.281 175.196 174.900 0.025 0.000 1.199 2106 G CA 0.747 45.860 45.100 0.021 0.000 1.683 2106 G HN 1.262 nan 8.290 nan 0.000 0.625 2107 G N -0.781 108.035 108.800 0.028 0.000 2.537 2107 G HA2 0.717 4.678 3.960 0.002 0.000 0.323 2107 G HA3 0.717 4.678 3.960 0.002 0.000 0.323 2107 G C -0.574 174.346 174.900 0.032 0.000 1.207 2107 G CA -0.080 45.033 45.100 0.022 0.000 0.976 2107 G HN 0.676 nan 8.290 nan 0.000 0.487 2108 T N -1.761 112.806 114.554 0.020 0.000 2.802 2108 T HA 0.622 4.973 4.350 0.002 0.000 0.311 2108 T C -1.056 173.651 174.700 0.012 0.000 1.405 2108 T CA -0.776 61.352 62.100 0.046 0.000 1.016 2108 T CB 2.044 70.979 68.868 0.113 0.000 1.352 2108 T HN 0.729 nan 8.240 nan 0.000 0.498 2109 M N 1.913 121.537 119.600 0.040 0.000 2.550 2109 M HA 0.615 5.096 4.480 0.002 0.000 0.292 2109 M C -1.954 174.398 176.300 0.087 0.000 1.221 2109 M CA -0.403 54.912 55.300 0.024 0.000 0.873 2109 M CB 2.114 34.711 32.600 -0.005 0.000 1.727 2109 M HN 1.074 nan 8.290 nan 0.000 0.459 2110 Q N 2.900 122.767 119.800 0.111 0.000 2.378 2110 Q HA 0.444 4.785 4.340 0.002 0.000 0.262 2110 Q C -1.811 174.240 176.000 0.084 0.000 0.978 2110 Q CA -0.410 55.459 55.803 0.109 0.000 0.918 2110 Q CB 2.494 31.325 28.738 0.156 0.000 1.415 2110 Q HN 0.828 nan 8.270 nan 0.000 0.409 2111 M N 3.599 123.228 119.600 0.048 0.000 2.188 2111 M HA 0.306 4.787 4.480 0.002 0.000 0.354 2111 M C -0.749 175.569 176.300 0.030 0.000 1.342 2111 M CA 0.336 55.655 55.300 0.033 0.000 1.117 2111 M CB 0.384 32.996 32.600 0.020 0.000 1.670 2111 M HN 0.350 nan 8.290 nan 0.000 0.466 2112 L N 2.949 124.189 121.223 0.029 0.000 2.322 2112 L HA 0.827 5.168 4.340 0.002 0.000 0.279 2112 L C 0.832 177.706 176.870 0.007 0.000 1.036 2112 L CA -0.596 54.255 54.840 0.017 0.000 0.807 2112 L CB 1.282 43.356 42.059 0.024 0.000 1.226 2112 L HN 0.952 nan 8.230 nan 0.000 0.433 2113 G N 0.000 108.800 108.800 -0.001 0.000 5.446 2113 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 2113 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 2113 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2113 G HN 0.000 nan 8.290 nan 0.000 0.925