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 1ejv_1_B DATA FIRST_RESID 2001 DATA SEQUENCE MIPGEYHVKP GQIALNTGRA TCRVVVENHG DRPIQVGSHY HFAEVNPALK DATA SEQUENCE FDRQQAAGYR LNIPAGTAVR FEPGQKREVE LVAFAGHRAV FGFRGEVMGP DATA SEQUENCE L 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2001 M C 0.000 176.291 176.300 -0.015 0.000 1.140 2001 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 2001 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2002 I N 6.604 127.165 120.570 -0.016 0.000 2.468 2002 I HA 0.373 4.543 4.170 -0.000 0.000 0.285 2002 I C -2.168 173.942 176.117 -0.012 0.000 1.039 2002 I CA -1.704 59.584 61.300 -0.019 0.000 1.074 2002 I CB 2.495 40.478 38.000 -0.029 0.000 1.228 2002 I HN 0.412 nan 8.210 nan 0.000 0.436 2003 P HA 0.023 nan 4.420 nan 0.000 0.261 2003 P C 0.815 178.115 177.300 -0.001 0.000 1.183 2003 P CA 0.718 63.817 63.100 -0.001 0.000 0.761 2003 P CB 0.433 32.130 31.700 -0.004 0.000 0.785 2004 G N 1.993 110.806 108.800 0.022 0.000 2.225 2004 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.267 2004 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.267 2004 G C 0.126 175.055 174.900 0.049 0.000 1.024 2004 G CA 0.276 45.403 45.100 0.045 0.000 0.784 2004 G HN 0.717 nan 8.290 nan 0.000 0.507 2005 E N -0.156 120.069 120.200 0.041 0.000 2.383 2005 E HA 0.454 4.804 4.350 -0.000 0.000 0.264 2005 E C -0.056 176.672 176.600 0.213 0.000 1.050 2005 E CA -0.761 55.661 56.400 0.037 0.000 0.896 2005 E CB 0.814 30.519 29.700 0.008 0.000 0.982 2005 E HN 0.474 nan 8.360 nan 0.000 0.424 2006 Y N 0.515 120.833 120.300 0.030 0.000 2.354 2006 Y HA 0.175 4.725 4.550 -0.000 0.000 0.322 2006 Y C 0.304 176.267 175.900 0.104 0.000 1.253 2006 Y CA -0.864 57.271 58.100 0.059 0.000 1.272 2006 Y CB 1.336 39.825 38.460 0.049 0.000 1.255 2006 Y HN 0.682 nan 8.280 nan 0.000 0.500 2007 H N 1.332 120.494 119.070 0.153 0.000 2.488 2007 H HA 0.327 4.883 4.556 -0.000 0.000 0.237 2007 H C -1.589 173.765 175.328 0.044 0.000 1.395 2007 H CA -0.603 55.493 56.048 0.079 0.000 1.491 2007 H CB 0.364 30.154 29.762 0.047 0.000 1.567 2007 H HN 0.351 nan 8.280 nan 0.000 0.508 2008 V N 4.702 124.741 119.914 0.208 0.000 2.521 2008 V HA -0.018 4.102 4.120 -0.000 0.000 0.286 2008 V C 0.425 176.546 176.094 0.045 0.000 1.034 2008 V CA -0.157 62.191 62.300 0.081 0.000 1.045 2008 V CB 0.579 32.467 31.823 0.108 0.000 0.974 2008 V HN 0.641 nan 8.190 nan 0.000 0.480 2009 K N 7.461 127.841 120.400 -0.033 0.000 2.298 2009 K HA 0.423 4.743 4.320 -0.000 0.000 0.280 2009 K C -2.135 174.462 176.600 -0.004 0.000 1.032 2009 K CA -1.156 55.103 56.287 -0.047 0.000 0.958 2009 K CB 0.501 32.954 32.500 -0.079 0.000 0.978 2009 K HN 0.510 nan 8.250 nan 0.000 0.472 2010 P HA 0.212 nan 4.420 nan 0.000 0.269 2010 P C 0.142 177.445 177.300 0.006 0.000 1.215 2010 P CA 0.104 63.213 63.100 0.016 0.000 0.780 2010 P CB 0.832 32.544 31.700 0.021 0.000 0.898 2011 G N 0.669 109.474 108.800 0.009 0.000 2.302 2011 G HA2 0.122 4.082 3.960 -0.000 0.000 0.276 2011 G HA3 0.122 4.082 3.960 -0.000 0.000 0.276 2011 G C -1.913 172.991 174.900 0.006 0.000 1.316 2011 G CA -0.720 44.383 45.100 0.004 0.000 0.988 2011 G HN 0.627 nan 8.290 nan 0.000 0.479 2012 Q N -1.109 118.693 119.800 0.004 0.000 2.544 2012 Q HA 0.692 5.032 4.340 -0.000 0.000 0.291 2012 Q C -1.048 174.954 176.000 0.003 0.000 1.068 2012 Q CA -1.057 54.748 55.803 0.005 0.000 0.785 2012 Q CB 2.638 31.379 28.738 0.004 0.000 1.481 2012 Q HN 0.495 nan 8.270 nan 0.000 0.430 2013 I N 1.063 121.636 120.570 0.006 0.000 2.433 2013 I HA 0.503 4.673 4.170 -0.000 0.000 0.292 2013 I C -0.491 175.630 176.117 0.006 0.000 1.001 2013 I CA -0.640 60.664 61.300 0.006 0.000 1.119 2013 I CB 1.425 39.431 38.000 0.009 0.000 1.289 2013 I HN 0.666 nan 8.210 nan 0.000 0.438 2014 A N 7.779 130.603 122.820 0.005 0.000 2.276 2014 A HA 0.684 5.004 4.320 -0.000 0.000 0.300 2014 A C -0.284 177.305 177.584 0.009 0.000 1.235 2014 A CA -0.419 51.621 52.037 0.005 0.000 0.867 2014 A CB 0.347 19.349 19.000 0.003 0.000 1.137 2014 A HN 0.693 nan 8.150 nan 0.000 0.527 2015 L N 2.046 123.275 121.223 0.010 0.000 2.325 2015 L HA 0.314 4.654 4.340 -0.000 0.000 0.279 2015 L C 0.268 177.146 176.870 0.012 0.000 1.054 2015 L CA -0.622 54.227 54.840 0.016 0.000 0.804 2015 L CB 0.724 42.794 42.059 0.019 0.000 1.200 2015 L HN 0.960 nan 8.230 nan 0.000 0.436 2016 N N -0.100 118.612 118.700 0.019 0.000 2.714 2016 N HA -0.182 4.558 4.740 -0.000 0.000 0.252 2016 N C -0.217 175.299 175.510 0.009 0.000 1.014 2016 N CA 0.696 53.755 53.050 0.015 0.000 0.735 2016 N CB -1.106 37.384 38.487 0.005 0.000 0.924 2016 N HN 0.853 nan 8.380 nan 0.000 0.540 2017 T N -2.638 111.922 114.554 0.009 0.000 2.930 2017 T HA 0.428 4.778 4.350 -0.000 0.000 0.306 2017 T C 1.482 176.186 174.700 0.006 0.000 1.045 2017 T CA 0.058 62.162 62.100 0.006 0.000 1.134 2017 T CB 1.645 70.517 68.868 0.006 0.000 0.961 2017 T HN 0.866 nan 8.240 nan 0.000 0.545 2018 G N 2.358 111.161 108.800 0.005 0.000 2.147 2018 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.244 2018 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.244 2018 G C 0.065 174.968 174.900 0.004 0.000 1.005 2018 G CA -0.257 44.846 45.100 0.005 0.000 0.713 2018 G HN 0.909 nan 8.290 nan 0.000 0.515 2019 R N -0.216 120.286 120.500 0.003 0.000 2.637 2019 R HA 0.712 5.052 4.340 -0.000 0.000 0.291 2019 R C 0.392 176.697 176.300 0.008 0.000 0.963 2019 R CA -0.202 55.896 56.100 -0.003 0.000 0.901 2019 R CB 1.665 31.958 30.300 -0.011 0.000 1.160 2019 R HN 0.678 nan 8.270 nan 0.000 0.457 2020 A N 2.020 124.844 122.820 0.007 0.000 2.520 2020 A HA 0.251 4.571 4.320 -0.000 0.000 0.245 2020 A C 0.539 178.212 177.584 0.149 0.000 1.072 2020 A CA 0.252 52.326 52.037 0.060 0.000 0.761 2020 A CB -0.124 18.911 19.000 0.058 0.000 1.004 2020 A HN 0.774 nan 8.150 nan 0.000 0.499 2021 T N -1.182 113.461 114.554 0.149 0.000 2.926 2021 T HA 0.718 5.068 4.350 -0.000 0.000 0.289 2021 T C -0.295 174.435 174.700 0.051 0.000 1.054 2021 T CA -0.231 61.954 62.100 0.141 0.000 1.015 2021 T CB 1.108 69.997 68.868 0.035 0.000 1.167 2021 T HN 2.083 nan 8.240 nan 0.000 0.526 2022 C N 0.479 119.720 119.300 -0.099 0.000 3.241 2022 C HA 0.779 5.239 4.460 -0.000 0.000 0.348 2022 C C -1.120 173.738 174.990 -0.220 0.000 1.180 2022 C CA -1.040 57.858 59.018 -0.201 0.000 1.273 2022 C CB 0.843 28.360 27.740 -0.373 0.000 1.620 2022 C HN 1.202 nan 8.230 nan 0.000 0.510 2023 R N 1.888 122.290 120.500 -0.163 0.000 2.532 2023 R HA 0.834 5.174 4.340 -0.000 0.000 0.295 2023 R C -0.543 175.675 176.300 -0.137 0.000 0.968 2023 R CA -0.551 55.461 56.100 -0.148 0.000 0.916 2023 R CB 2.003 32.245 30.300 -0.096 0.000 1.124 2023 R HN 1.179 nan 8.270 nan 0.000 0.463 2024 V N -1.137 118.691 119.914 -0.143 0.000 2.888 2024 V HA 0.472 4.592 4.120 -0.000 0.000 0.309 2024 V C -0.358 175.713 176.094 -0.038 0.000 1.114 2024 V CA -1.053 61.199 62.300 -0.081 0.000 0.940 2024 V CB 2.042 33.817 31.823 -0.079 0.000 1.021 2024 V HN 0.408 nan 8.190 nan 0.000 0.426 2025 V N 4.287 124.218 119.914 0.029 0.000 2.461 2025 V HA 0.520 4.640 4.120 -0.000 0.000 0.275 2025 V C 0.100 176.269 176.094 0.125 0.000 1.047 2025 V CA -0.085 62.255 62.300 0.066 0.000 0.955 2025 V CB 1.327 33.191 31.823 0.067 0.000 0.988 2025 V HN 0.785 nan 8.190 nan 0.000 0.471 2026 V N 4.726 124.727 119.914 0.145 0.000 2.604 2026 V HA 0.542 4.662 4.120 -0.000 0.000 0.305 2026 V C -0.305 175.907 176.094 0.197 0.000 1.043 2026 V CA -0.679 61.718 62.300 0.162 0.000 0.888 2026 V CB 1.917 33.766 31.823 0.043 0.000 0.995 2026 V HN 0.952 nan 8.190 nan 0.000 0.429 2027 E N 3.191 123.503 120.200 0.186 0.000 2.241 2027 E HA 0.330 4.680 4.350 -0.000 0.000 0.263 2027 E C -0.898 175.831 176.600 0.216 0.000 0.882 2027 E CA -0.724 55.804 56.400 0.213 0.000 0.769 2027 E CB 1.338 31.190 29.700 0.254 0.000 1.185 2027 E HN 0.669 nan 8.360 nan 0.000 0.415 2028 N N 2.981 121.774 118.700 0.157 0.000 2.415 2028 N HA 0.043 4.783 4.740 -0.000 0.000 0.250 2028 N C -0.365 175.204 175.510 0.099 0.000 1.127 2028 N CA 0.291 53.409 53.050 0.112 0.000 0.945 2028 N CB 0.408 38.973 38.487 0.129 0.000 1.196 2028 N HN 0.549 nan 8.380 nan 0.000 0.499 2029 H N 0.854 119.929 119.070 0.008 0.000 2.539 2029 H HA 0.279 4.835 4.556 -0.000 0.000 0.267 2029 H C 1.147 176.478 175.328 0.005 0.000 0.982 2029 H CA 0.388 56.440 56.048 0.007 0.000 1.146 2029 H CB 0.217 29.977 29.762 -0.003 0.000 1.382 2029 H HN 0.557 nan 8.280 nan 0.000 0.577 2030 G N 0.027 108.881 108.800 0.090 0.000 2.562 2030 G HA2 0.073 4.033 3.960 -0.000 0.000 0.275 2030 G HA3 0.073 4.033 3.960 -0.000 0.000 0.275 2030 G C 0.330 175.249 174.900 0.032 0.000 1.196 2030 G CA -0.143 44.988 45.100 0.052 0.000 0.908 2030 G HN 0.387 nan 8.290 nan 0.000 0.524 2031 D N -1.471 118.944 120.400 0.025 0.000 2.349 2031 D HA 0.063 4.703 4.640 -0.000 0.000 0.214 2031 D C 0.836 177.147 176.300 0.020 0.000 1.063 2031 D CA 0.002 54.012 54.000 0.018 0.000 0.847 2031 D CB 0.388 41.197 40.800 0.014 0.000 0.933 2031 D HN 0.243 nan 8.370 nan 0.000 0.513 2032 R N 0.620 121.134 120.500 0.025 0.000 2.807 2032 R HA 0.486 4.826 4.340 -0.000 0.000 0.276 2032 R C -2.598 173.724 176.300 0.038 0.000 0.979 2032 R CA -1.929 54.187 56.100 0.026 0.000 0.928 2032 R CB 2.104 32.417 30.300 0.021 0.000 1.191 2032 R HN -0.028 nan 8.270 nan 0.000 0.471 2033 P HA 0.134 nan 4.420 nan 0.000 0.271 2033 P C -0.729 176.611 177.300 0.065 0.000 1.218 2033 P CA 0.236 63.373 63.100 0.062 0.000 0.780 2033 P CB 0.929 32.658 31.700 0.050 0.000 0.901 2034 I N 1.403 122.037 120.570 0.107 0.000 2.582 2034 I HA 0.356 4.526 4.170 -0.000 0.000 0.292 2034 I C -0.032 176.191 176.117 0.177 0.000 1.066 2034 I CA -0.682 60.674 61.300 0.094 0.000 1.053 2034 I CB 2.525 40.551 38.000 0.043 0.000 1.241 2034 I HN 0.312 nan 8.210 nan 0.000 0.421 2035 Q N 4.722 124.591 119.800 0.114 0.000 2.337 2035 Q HA 0.661 5.001 4.340 -0.000 0.000 0.270 2035 Q C -1.854 174.202 176.000 0.094 0.000 1.043 2035 Q CA -0.633 55.252 55.803 0.137 0.000 0.794 2035 Q CB 2.756 31.541 28.738 0.078 0.000 1.281 2035 Q HN 0.512 nan 8.270 nan 0.000 0.446 2036 V N 2.270 122.283 119.914 0.165 0.000 2.581 2036 V HA 0.725 4.845 4.120 -0.000 0.000 0.303 2036 V C 0.470 176.661 176.094 0.161 0.000 1.041 2036 V CA -0.636 61.736 62.300 0.121 0.000 0.907 2036 V CB 1.684 33.646 31.823 0.233 0.000 0.994 2036 V HN 0.866 nan 8.190 nan 0.000 0.442 2037 G N 1.318 110.222 108.800 0.173 0.000 2.425 2037 G HA2 0.413 4.373 3.960 -0.000 0.000 0.302 2037 G HA3 0.413 4.373 3.960 -0.000 0.000 0.302 2037 G C 1.103 176.170 174.900 0.280 0.000 1.159 2037 G CA 0.315 45.548 45.100 0.223 0.000 0.865 2037 G HN 0.982 nan 8.290 nan 0.000 0.515 2038 S N 0.401 116.253 115.700 0.253 0.000 2.392 2038 S HA -0.255 4.215 4.470 -0.000 0.000 0.232 2038 S C 1.519 176.222 174.600 0.171 0.000 1.041 2038 S CA 2.023 60.352 58.200 0.215 0.000 1.026 2038 S CB -0.385 62.972 63.200 0.261 0.000 0.845 2038 S HN 0.647 nan 8.310 nan 0.000 0.465 2039 H N -1.191 118.050 119.070 0.286 0.000 2.594 2039 H HA 0.406 4.962 4.556 -0.000 0.000 0.279 2039 H C -0.303 175.341 175.328 0.527 0.000 1.042 2039 H CA -0.704 55.574 56.048 0.383 0.000 1.177 2039 H CB -0.215 29.746 29.762 0.332 0.000 1.524 2039 H HN 0.546 nan 8.280 nan 0.000 0.537 2040 Y N 1.772 122.333 120.300 0.436 0.000 2.425 2040 Y HA -0.006 4.544 4.550 -0.000 0.000 0.331 2040 Y C 0.756 176.807 175.900 0.253 0.000 1.157 2040 Y CA -0.244 58.118 58.100 0.438 0.000 1.372 2040 Y CB 0.258 38.921 38.460 0.339 0.000 1.253 2040 Y HN 0.289 nan 8.280 nan 0.000 0.536 2041 H N 7.311 126.004 119.070 -0.629 0.000 3.215 2041 H HA -0.084 4.472 4.556 -0.000 0.000 0.253 2041 H C 0.537 175.793 175.328 -0.120 0.000 1.102 2041 H CA 0.013 55.760 56.048 -0.501 0.000 1.482 2041 H CB 0.137 29.189 29.762 -1.184 0.000 1.542 2041 H HN 0.949 nan 8.280 nan 0.000 0.498 2042 F N 4.405 124.276 119.950 -0.131 0.000 2.192 2042 F HA -0.228 4.299 4.527 -0.000 0.000 0.301 2042 F C 2.298 178.066 175.800 -0.053 0.000 1.079 2042 F CA 1.524 59.484 58.000 -0.066 0.000 1.303 2042 F CB -0.195 38.722 39.000 -0.139 0.000 1.024 2042 F HN 0.713 nan 8.300 nan 0.000 0.494 2043 A N -0.761 121.856 122.820 -0.339 0.000 2.121 2043 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 2043 A C 1.636 179.069 177.584 -0.252 0.000 1.154 2043 A CA 1.374 53.260 52.037 -0.251 0.000 0.679 2043 A CB -0.568 18.220 19.000 -0.352 0.000 0.795 2043 A HN 0.527 nan 8.150 nan 0.000 0.458 2044 E N 0.144 120.173 120.200 -0.285 0.000 2.585 2044 E HA 0.198 4.548 4.350 -0.000 0.000 0.206 2044 E C 0.113 176.837 176.600 0.207 0.000 1.007 2044 E CA -0.249 56.136 56.400 -0.025 0.000 1.028 2044 E CB 0.481 30.201 29.700 0.033 0.000 1.087 2044 E HN 0.536 nan 8.360 nan 0.000 0.455 2045 V N -0.981 118.984 119.914 0.086 0.000 3.441 2045 V HA 0.149 4.269 4.120 -0.000 0.000 0.300 2045 V C 0.689 176.748 176.094 -0.058 0.000 1.091 2045 V CA -1.175 61.107 62.300 -0.030 0.000 1.099 2045 V CB 0.697 32.277 31.823 -0.406 0.000 1.138 2045 V HN 0.117 nan 8.190 nan 0.000 0.471 2046 N N 2.275 120.912 118.700 -0.106 0.000 2.217 2046 N HA -0.009 4.731 4.740 -0.000 0.000 0.268 2046 N C -1.640 173.827 175.510 -0.073 0.000 1.290 2046 N CA -0.502 52.507 53.050 -0.069 0.000 0.831 2046 N CB 0.915 39.353 38.487 -0.081 0.000 1.057 2046 N HN 0.533 nan 8.380 nan 0.000 0.481 2047 P HA -0.109 nan 4.420 nan 0.000 0.222 2047 P C 0.547 177.799 177.300 -0.080 0.000 1.142 2047 P CA 1.224 64.276 63.100 -0.080 0.000 0.788 2047 P CB 0.125 31.791 31.700 -0.056 0.000 0.767 2048 A N -1.211 121.579 122.820 -0.050 0.000 2.119 2048 A HA -0.024 4.296 4.320 -0.000 0.000 0.217 2048 A C 1.022 178.600 177.584 -0.011 0.000 1.153 2048 A CA 0.467 52.493 52.037 -0.019 0.000 0.692 2048 A CB -0.877 18.127 19.000 0.006 0.000 0.799 2048 A HN 0.144 nan 8.150 nan 0.000 0.458 2049 L N 1.056 122.250 121.223 -0.048 0.000 2.283 2049 L HA 0.189 4.529 4.340 -0.000 0.000 0.287 2049 L C 0.394 177.290 176.870 0.043 0.000 1.073 2049 L CA -0.211 54.619 54.840 -0.016 0.000 0.822 2049 L CB 0.797 42.791 42.059 -0.107 0.000 1.186 2049 L HN 0.192 nan 8.230 nan 0.000 0.436 2050 K N 5.786 126.219 120.400 0.056 0.000 2.227 2050 K HA 0.548 4.868 4.320 -0.000 0.000 0.280 2050 K C -1.012 175.683 176.600 0.157 0.000 1.041 2050 K CA -0.278 55.979 56.287 -0.051 0.000 0.905 2050 K CB 0.714 33.088 32.500 -0.211 0.000 1.068 2050 K HN 0.450 nan 8.250 nan 0.000 0.470 2051 F N -0.083 119.822 119.950 -0.074 0.000 2.900 2051 F HA 0.184 4.711 4.527 -0.000 0.000 0.321 2051 F C -1.220 174.558 175.800 -0.037 0.000 1.160 2051 F CA -1.399 56.584 58.000 -0.028 0.000 0.890 2051 F CB 0.517 39.532 39.000 0.026 0.000 1.334 2051 F HN 0.268 nan 8.300 nan 0.000 0.459 2052 D N 1.760 122.261 120.400 0.168 0.000 2.455 2052 D HA 0.204 4.844 4.640 -0.000 0.000 0.234 2052 D C 1.161 177.482 176.300 0.035 0.000 1.224 2052 D CA 0.112 54.131 54.000 0.032 0.000 0.999 2052 D CB 0.516 41.360 40.800 0.074 0.000 1.072 2052 D HN 0.504 nan 8.370 nan 0.000 0.514 2053 R N 2.269 122.590 120.500 -0.299 0.000 2.105 2053 R HA -0.194 4.146 4.340 -0.000 0.000 0.239 2053 R C 1.818 178.109 176.300 -0.015 0.000 1.135 2053 R CA 0.877 56.830 56.100 -0.244 0.000 0.967 2053 R CB -0.266 29.810 30.300 -0.373 0.000 0.861 2053 R HN 0.584 nan 8.270 nan 0.000 0.442 2054 Q N 0.650 120.434 119.800 -0.027 0.000 2.135 2054 Q HA -0.247 4.093 4.340 -0.000 0.000 0.204 2054 Q C 2.079 178.111 176.000 0.054 0.000 0.981 2054 Q CA 1.866 57.678 55.803 0.015 0.000 0.856 2054 Q CB 0.068 28.804 28.738 -0.004 0.000 0.902 2054 Q HN 0.196 nan 8.270 nan 0.000 0.425 2055 Q N -0.493 119.335 119.800 0.047 0.000 2.245 2055 Q HA 0.008 4.348 4.340 -0.000 0.000 0.201 2055 Q C 1.370 177.356 176.000 -0.024 0.000 0.955 2055 Q CA 1.333 57.139 55.803 0.005 0.000 0.870 2055 Q CB -0.131 28.586 28.738 -0.034 0.000 0.945 2055 Q HN 0.366 nan 8.270 nan 0.000 0.461 2056 A N -0.047 122.837 122.820 0.107 0.000 2.238 2056 A HA 0.474 4.794 4.320 -0.000 0.000 0.208 2056 A C 0.942 178.691 177.584 0.275 0.000 1.177 2056 A CA 0.430 52.568 52.037 0.168 0.000 0.804 2056 A CB -0.696 18.564 19.000 0.433 0.000 0.823 2056 A HN 0.421 nan 8.150 nan 0.000 0.482 2057 A N -0.355 122.628 122.820 0.271 0.000 2.522 2057 A HA 0.437 4.757 4.320 -0.000 0.000 0.256 2057 A C 1.579 179.402 177.584 0.398 0.000 1.086 2057 A CA 0.586 52.820 52.037 0.328 0.000 0.763 2057 A CB -0.905 18.225 19.000 0.216 0.000 1.024 2057 A HN 1.929 nan 8.150 nan 0.000 0.502 2058 G N 1.187 110.253 108.800 0.443 0.000 2.143 2058 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.249 2058 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.249 2058 G C -0.106 174.650 174.900 -0.240 0.000 0.981 2058 G CA 0.756 45.946 45.100 0.151 0.000 0.665 2058 G HN 0.814 nan 8.290 nan 0.000 0.528 2059 Y N -0.038 120.149 120.300 -0.189 0.000 2.549 2059 Y HA 0.776 5.326 4.550 -0.000 0.000 0.339 2059 Y C 0.834 176.402 175.900 -0.553 0.000 1.053 2059 Y CA -0.652 57.209 58.100 -0.399 0.000 1.105 2059 Y CB 1.507 39.853 38.460 -0.190 0.000 1.258 2059 Y HN 0.460 nan 8.280 nan 0.000 0.478 2060 R N 0.427 120.697 120.500 -0.384 0.000 2.869 2060 R HA 0.679 5.019 4.340 -0.000 0.000 0.263 2060 R C -1.943 174.245 176.300 -0.186 0.000 1.066 2060 R CA -1.083 54.859 56.100 -0.263 0.000 0.960 2060 R CB 0.968 31.061 30.300 -0.345 0.000 1.221 2060 R HN 0.587 nan 8.270 nan 0.000 0.474 2061 L N 1.932 123.077 121.223 -0.129 0.000 2.410 2061 L HA 0.121 4.461 4.340 -0.000 0.000 0.273 2061 L C 0.248 177.040 176.870 -0.130 0.000 1.144 2061 L CA -0.321 54.420 54.840 -0.165 0.000 0.863 2061 L CB 0.400 42.410 42.059 -0.081 0.000 1.140 2061 L HN 0.632 nan 8.230 nan 0.000 0.463 2062 N N 6.150 124.774 118.700 -0.127 0.000 2.971 2062 N HA 0.226 4.966 4.740 -0.000 0.000 0.294 2062 N C -0.760 174.715 175.510 -0.059 0.000 1.210 2062 N CA -0.069 52.930 53.050 -0.085 0.000 1.157 2062 N CB -0.351 38.094 38.487 -0.071 0.000 1.450 2062 N HN 0.483 nan 8.380 nan 0.000 0.527 2063 I N -2.432 118.114 120.570 -0.040 0.000 3.174 2063 I HA 0.685 4.855 4.170 -0.000 0.000 0.313 2063 I C -2.531 173.602 176.117 0.026 0.000 1.155 2063 I CA -2.930 58.365 61.300 -0.009 0.000 0.977 2063 I CB 1.479 39.476 38.000 -0.004 0.000 1.248 2063 I HN -0.096 nan 8.210 nan 0.000 0.453 2064 P HA 0.112 nan 4.420 nan 0.000 0.264 2064 P C -0.402 176.960 177.300 0.104 0.000 1.193 2064 P CA 0.048 63.184 63.100 0.061 0.000 0.763 2064 P CB 0.486 32.214 31.700 0.046 0.000 0.810 2065 A N 3.556 126.465 122.820 0.148 0.000 2.567 2065 A HA 0.379 4.699 4.320 -0.000 0.000 0.240 2065 A C 1.649 179.319 177.584 0.144 0.000 1.053 2065 A CA 0.935 53.107 52.037 0.225 0.000 0.755 2065 A CB -1.210 17.916 19.000 0.210 0.000 0.978 2065 A HN 0.885 nan 8.150 nan 0.000 0.507 2066 G N 1.490 110.388 108.800 0.162 0.000 2.284 2066 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.230 2066 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.230 2066 G C 0.813 175.776 174.900 0.105 0.000 1.021 2066 G CA 0.948 46.115 45.100 0.112 0.000 0.619 2066 G HN 2.072 nan 8.290 nan 0.000 0.510 2067 T N -1.087 113.527 114.554 0.100 0.000 2.732 2067 T HA 0.820 5.169 4.350 -0.000 0.000 0.287 2067 T C 0.265 175.017 174.700 0.087 0.000 0.993 2067 T CA 0.849 62.994 62.100 0.075 0.000 0.966 2067 T CB 1.896 70.795 68.868 0.052 0.000 1.047 2067 T HN 2.063 nan 8.240 nan 0.000 0.527 2068 A N -0.218 122.639 122.820 0.062 0.000 2.606 2068 A HA 0.665 4.985 4.320 -0.000 0.000 0.293 2068 A C -1.036 176.566 177.584 0.030 0.000 1.082 2068 A CA -0.869 51.210 52.037 0.070 0.000 0.685 2068 A CB 1.566 20.613 19.000 0.078 0.000 1.284 2068 A HN 0.855 nan 8.150 nan 0.000 0.408 2069 V N 1.147 121.086 119.914 0.042 0.000 2.581 2069 V HA 0.669 4.789 4.120 -0.000 0.000 0.303 2069 V C 0.287 176.348 176.094 -0.055 0.000 1.041 2069 V CA -0.595 61.668 62.300 -0.060 0.000 0.907 2069 V CB 1.667 33.446 31.823 -0.073 0.000 0.994 2069 V HN 0.941 nan 8.190 nan 0.000 0.442 2070 R N 2.738 123.107 120.500 -0.219 0.000 2.711 2070 R HA 0.664 5.003 4.340 -0.000 0.000 0.284 2070 R C -1.926 174.165 176.300 -0.348 0.000 0.968 2070 R CA -0.523 55.507 56.100 -0.117 0.000 0.924 2070 R CB 1.437 31.700 30.300 -0.063 0.000 1.162 2070 R HN 0.573 nan 8.270 nan 0.000 0.465 2071 F N 2.666 122.625 119.950 0.015 0.000 2.577 2071 F HA 0.300 4.827 4.527 -0.000 0.000 0.344 2071 F C 0.115 175.922 175.800 0.012 0.000 1.145 2071 F CA -0.876 57.135 58.000 0.018 0.000 0.996 2071 F CB 1.619 40.638 39.000 0.031 0.000 1.248 2071 F HN 0.296 nan 8.300 nan 0.000 0.447 2072 E N 3.031 123.305 120.200 0.123 0.000 2.371 2072 E HA 0.220 4.570 4.350 -0.000 0.000 0.257 2072 E C -2.409 174.244 176.600 0.089 0.000 1.134 2072 E CA -1.977 54.470 56.400 0.079 0.000 0.919 2072 E CB 0.334 30.054 29.700 0.034 0.000 1.025 2072 E HN 0.194 nan 8.360 nan 0.000 0.438 2073 P HA -0.008 nan 4.420 nan 0.000 0.263 2073 P C 0.600 177.910 177.300 0.017 0.000 1.195 2073 P CA 1.240 64.362 63.100 0.037 0.000 0.762 2073 P CB 0.282 31.994 31.700 0.021 0.000 0.799 2074 G N 1.912 110.709 108.800 -0.004 0.000 2.205 2074 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.261 2074 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.261 2074 G C 0.308 175.208 174.900 0.000 0.000 0.980 2074 G CA -0.119 44.953 45.100 -0.047 0.000 0.632 2074 G HN 0.625 nan 8.290 nan 0.000 0.533 2075 Q N 0.572 120.410 119.800 0.064 0.000 2.313 2075 Q HA 0.497 4.837 4.340 -0.000 0.000 0.266 2075 Q C 0.119 176.215 176.000 0.161 0.000 0.989 2075 Q CA 0.125 55.987 55.803 0.099 0.000 0.890 2075 Q CB 0.376 29.183 28.738 0.114 0.000 1.200 2075 Q HN 0.396 nan 8.270 nan 0.000 0.396 2076 K N 3.463 123.935 120.400 0.121 0.000 2.345 2076 K HA 0.522 4.842 4.320 -0.000 0.000 0.255 2076 K C -1.476 175.197 176.600 0.122 0.000 0.934 2076 K CA -0.720 55.652 56.287 0.142 0.000 0.801 2076 K CB 1.006 33.560 32.500 0.090 0.000 1.137 2076 K HN 0.770 nan 8.250 nan 0.000 0.424 2077 R N 1.134 121.733 120.500 0.165 0.000 2.690 2077 R HA 0.259 4.599 4.340 -0.000 0.000 0.269 2077 R C -1.604 174.754 176.300 0.096 0.000 1.037 2077 R CA -1.073 55.083 56.100 0.093 0.000 0.877 2077 R CB 1.112 31.423 30.300 0.018 0.000 1.255 2077 R HN 0.472 nan 8.270 nan 0.000 0.467 2078 E N 1.994 122.210 120.200 0.027 0.000 2.200 2078 E HA 0.387 4.737 4.350 -0.000 0.000 0.283 2078 E C -0.664 175.909 176.600 -0.045 0.000 1.015 2078 E CA -0.898 55.498 56.400 -0.006 0.000 0.819 2078 E CB 1.631 31.319 29.700 -0.020 0.000 1.081 2078 E HN 0.489 nan 8.360 nan 0.000 0.397 2079 V N 1.103 120.963 119.914 -0.091 0.000 2.864 2079 V HA 0.569 4.689 4.120 -0.000 0.000 0.314 2079 V C -0.537 175.431 176.094 -0.211 0.000 1.073 2079 V CA -0.940 61.264 62.300 -0.160 0.000 0.956 2079 V CB 1.773 33.460 31.823 -0.226 0.000 1.023 2079 V HN 0.774 nan 8.190 nan 0.000 0.435 2080 E N 2.355 122.436 120.200 -0.197 0.000 2.166 2080 E HA 0.662 5.012 4.350 -0.000 0.000 0.275 2080 E C -1.348 175.118 176.600 -0.223 0.000 0.941 2080 E CA -0.727 55.564 56.400 -0.182 0.000 0.784 2080 E CB 1.629 31.260 29.700 -0.115 0.000 1.115 2080 E HN 0.793 nan 8.360 nan 0.000 0.399 2081 L N 3.542 124.628 121.223 -0.227 0.000 2.330 2081 L HA 0.679 5.019 4.340 -0.000 0.000 0.271 2081 L C -0.647 176.243 176.870 0.034 0.000 1.013 2081 L CA -1.229 53.504 54.840 -0.178 0.000 0.816 2081 L CB 1.866 43.752 42.059 -0.289 0.000 1.287 2081 L HN 0.351 nan 8.230 nan 0.000 0.435 2082 V N 1.195 121.159 119.914 0.084 0.000 2.709 2082 V HA 0.747 4.867 4.120 -0.000 0.000 0.308 2082 V C -0.093 175.949 176.094 -0.086 0.000 1.062 2082 V CA -0.498 61.843 62.300 0.068 0.000 0.901 2082 V CB 1.955 33.759 31.823 -0.033 0.000 1.003 2082 V HN 0.890 nan 8.190 nan 0.000 0.425 2083 A N 5.599 128.230 122.820 -0.315 0.000 2.445 2083 A HA 0.576 4.896 4.320 -0.000 0.000 0.242 2083 A C -0.277 177.141 177.584 -0.276 0.000 1.075 2083 A CA -0.037 51.601 52.037 -0.665 0.000 0.777 2083 A CB -0.078 18.506 19.000 -0.692 0.000 1.013 2083 A HN 0.694 nan 8.150 nan 0.000 0.493 2084 F N 0.476 120.291 119.950 -0.225 0.000 2.496 2084 F HA 0.399 4.926 4.527 -0.000 0.000 0.344 2084 F C 1.037 176.779 175.800 -0.097 0.000 1.155 2084 F CA 0.745 58.679 58.000 -0.110 0.000 1.302 2084 F CB 0.677 39.623 39.000 -0.090 0.000 1.159 2084 F HN 0.776 nan 8.300 nan 0.000 0.595 2085 A N 1.176 124.101 122.820 0.174 0.000 3.981 2085 A HA 0.828 5.148 4.320 -0.000 0.000 0.153 2085 A C 0.962 178.553 177.584 0.011 0.000 1.090 2085 A CA -0.057 52.016 52.037 0.060 0.000 0.990 2085 A CB -0.453 18.571 19.000 0.041 0.000 1.553 2085 A HN 1.400 nan 8.150 nan 0.000 0.696 2086 G N -1.026 107.748 108.800 -0.044 0.000 2.611 2086 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.301 2086 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.301 2086 G C 0.643 175.467 174.900 -0.127 0.000 1.233 2086 G CA 0.813 45.816 45.100 -0.162 0.000 0.993 2086 G HN 1.042 nan 8.290 nan 0.000 0.553 2087 H N 1.721 120.793 119.070 0.003 0.000 2.548 2087 H HA 0.153 4.709 4.556 -0.000 0.000 0.268 2087 H C 1.716 177.044 175.328 0.001 0.000 0.975 2087 H CA 1.022 57.075 56.048 0.008 0.000 1.195 2087 H CB 0.134 29.908 29.762 0.020 0.000 1.397 2087 H HN 0.604 nan 8.280 nan 0.000 0.572 2088 R N -0.286 120.260 120.500 0.076 0.000 3.422 2088 R HA -0.123 4.217 4.340 -0.000 0.000 0.267 2088 R C -0.469 175.838 176.300 0.011 0.000 1.074 2088 R CA 0.451 56.572 56.100 0.036 0.000 0.718 2088 R CB -1.711 28.618 30.300 0.049 0.000 1.157 2088 R HN 0.300 nan 8.270 nan 0.000 0.440 2089 A N 0.407 123.239 122.820 0.020 0.000 2.288 2089 A HA 0.611 4.931 4.320 -0.000 0.000 0.320 2089 A C 0.104 177.633 177.584 -0.092 0.000 1.217 2089 A CA -0.485 51.552 52.037 0.001 0.000 0.840 2089 A CB 1.369 20.497 19.000 0.214 0.000 1.179 2089 A HN 0.062 nan 8.150 nan 0.000 0.504 2090 V N 3.185 122.931 119.914 -0.281 0.000 2.370 2090 V HA 0.522 4.642 4.120 -0.000 0.000 0.283 2090 V C -0.947 174.919 176.094 -0.380 0.000 1.023 2090 V CA -0.033 62.118 62.300 -0.248 0.000 0.857 2090 V CB 0.359 31.983 31.823 -0.332 0.000 0.985 2090 V HN 0.724 nan 8.190 nan 0.000 0.443 2091 F N 2.798 122.773 119.950 0.042 0.000 2.556 2091 F HA 0.844 5.371 4.527 -0.000 0.000 0.314 2091 F C 0.752 176.472 175.800 -0.133 0.000 1.106 2091 F CA 0.535 58.527 58.000 -0.014 0.000 0.911 2091 F CB 2.257 41.221 39.000 -0.059 0.000 1.190 2091 F HN 0.841 nan 8.300 nan 0.000 0.448 2092 G N 2.007 110.849 108.800 0.070 0.000 2.445 2092 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.212 2092 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.212 2092 G C -0.079 174.792 174.900 -0.048 0.000 1.217 2092 G CA -0.187 44.819 45.100 -0.156 0.000 1.002 2092 G HN 0.915 nan 8.290 nan 0.000 0.574 2093 F N -1.442 118.520 119.950 0.020 0.000 2.185 2093 F HA -0.283 4.244 4.527 -0.000 0.000 0.318 2093 F C 2.219 178.072 175.800 0.087 0.000 1.440 2093 F CA 1.970 59.974 58.000 0.006 0.000 0.920 2093 F CB -0.967 37.956 39.000 -0.128 0.000 4.125 2093 F HN 0.551 nan 8.300 nan 0.000 0.137 2094 R N 1.578 122.274 120.500 0.327 0.000 2.334 2094 R HA 0.345 4.684 4.340 -0.000 0.000 0.220 2094 R C 1.106 177.491 176.300 0.142 0.000 0.917 2094 R CA 0.643 56.861 56.100 0.198 0.000 1.073 2094 R CB 0.081 30.481 30.300 0.167 0.000 1.056 2094 R HN 0.906 nan 8.270 nan 0.000 0.506 2095 G N 1.668 110.562 108.800 0.158 0.000 2.176 2095 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.252 2095 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.252 2095 G C 0.395 175.345 174.900 0.083 0.000 1.024 2095 G CA 0.417 45.582 45.100 0.109 0.000 0.755 2095 G HN 0.459 nan 8.290 nan 0.000 0.507 2096 E N -1.254 119.006 120.200 0.100 0.000 2.318 2096 E HA 0.194 4.544 4.350 -0.000 0.000 0.193 2096 E C 2.239 178.866 176.600 0.045 0.000 0.998 2096 E CA 0.865 57.306 56.400 0.068 0.000 0.859 2096 E CB 0.323 30.066 29.700 0.072 0.000 0.812 2096 E HN 0.485 nan 8.360 nan 0.000 0.492 2097 V N -0.009 119.925 119.914 0.034 0.000 2.784 2097 V HA -0.039 4.081 4.120 -0.000 0.000 0.231 2097 V C 0.731 176.732 176.094 -0.156 0.000 1.128 2097 V CA 0.184 62.453 62.300 -0.052 0.000 1.178 2097 V CB 0.042 31.814 31.823 -0.086 0.000 0.943 2097 V HN 0.264 nan 8.190 nan 0.000 0.500 2098 M N 0.238 119.679 119.600 -0.266 0.000 2.360 2098 M HA -0.139 4.341 4.480 -0.000 0.000 0.202 2098 M C 0.200 176.037 176.300 -0.771 0.000 0.390 2098 M CA 1.231 56.264 55.300 -0.445 0.000 0.470 2098 M CB -2.579 29.985 32.600 -0.060 0.000 1.637 2098 M HN 0.792 nan 8.290 nan 0.000 0.885 2099 G N -0.865 107.319 108.800 -1.027 0.000 2.321 2099 G HA2 0.562 4.522 3.960 -0.000 0.000 0.296 2099 G HA3 0.562 4.522 3.960 -0.000 0.000 0.296 2099 G C -3.333 171.326 174.900 -0.401 0.000 1.287 2099 G CA -0.761 43.949 45.100 -0.650 0.000 0.846 2099 G HN 0.086 nan 8.290 nan 0.000 0.508 2100 P HA 0.549 nan 4.420 nan 0.000 0.269 2100 P C -0.323 176.933 177.300 -0.074 0.000 1.215 2100 P CA 0.407 63.461 63.100 -0.077 0.000 0.780 2100 P CB 1.537 33.226 31.700 -0.018 0.000 0.898 2101 L N 0.000 121.197 121.223 -0.043 0.000 2.949 2101 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 2101 L CA 0.000 54.831 54.840 -0.016 0.000 0.813 2101 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 2101 L HN 0.000 nan 8.230 nan 0.000 0.502