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 2nxy_1_C DATA FIRST_RESID 2001 DATA SEQUENCE DIVMTQSPAT LSVSPGERAT LScRASESVS SDLAWYQQKP GQAPRLLIYG DATA SEQUENCE ASTRATGVPA RFSGSGSGAE FTLTISSLQS EDFAVYYcQQ YNNWPPRYTF DATA SEQUENCE GQGTRLEIKR TVAAPSVFIF PPSDEQLKSG TASVVcLLNN FYPREAKVQW DATA SEQUENCE KVDNALQSGN SQESVTEQDS KDSTYSLSST LTLSKADYEK HKVYAcEVTH DATA SEQUENCE QGLSSPVTKS FNRG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2001 D C 0.000 176.313 176.300 0.022 0.000 2.045 2001 D CA 0.000 54.009 54.000 0.015 0.000 0.868 2001 D CB 0.000 40.808 40.800 0.013 0.000 0.688 2002 I N 3.061 123.647 120.570 0.027 0.000 2.436 2002 I HA 0.247 4.417 4.170 -0.000 0.000 0.289 2002 I C 0.242 176.376 176.117 0.029 0.000 1.083 2002 I CA -0.672 60.645 61.300 0.028 0.000 1.372 2002 I CB 1.169 39.184 38.000 0.026 0.000 1.408 2002 I HN 0.151 nan 8.210 nan 0.000 0.516 2003 V N 7.659 127.593 119.914 0.033 0.000 2.407 2003 V HA 0.334 4.453 4.120 -0.000 0.000 0.278 2003 V C 0.376 176.496 176.094 0.043 0.000 1.037 2003 V CA -0.576 61.748 62.300 0.040 0.000 0.900 2003 V CB 1.412 33.260 31.823 0.042 0.000 0.983 2003 V HN 0.576 nan 8.190 nan 0.000 0.459 2004 M N 3.864 123.492 119.600 0.047 0.000 2.180 2004 M HA 0.456 4.935 4.480 -0.000 0.000 0.350 2004 M C -0.169 176.176 176.300 0.075 0.000 1.125 2004 M CA -0.105 55.223 55.300 0.046 0.000 1.031 2004 M CB 1.168 33.777 32.600 0.015 0.000 1.623 2004 M HN 0.538 nan 8.290 nan 0.000 0.451 2005 T N 3.599 118.202 114.554 0.081 0.000 2.812 2005 T HA 0.500 4.850 4.350 -0.000 0.000 0.282 2005 T C -0.203 174.564 174.700 0.113 0.000 0.990 2005 T CA -0.656 61.501 62.100 0.094 0.000 0.960 2005 T CB 1.745 70.662 68.868 0.082 0.000 0.948 2005 T HN 0.504 nan 8.240 nan 0.000 0.438 2006 Q N 1.603 121.480 119.800 0.129 0.000 2.266 2006 Q HA 0.741 5.081 4.340 -0.000 0.000 0.261 2006 Q C -0.469 175.613 176.000 0.138 0.000 0.985 2006 Q CA -0.895 55.004 55.803 0.159 0.000 0.873 2006 Q CB 1.890 30.741 28.738 0.190 0.000 1.306 2006 Q HN 0.786 nan 8.270 nan 0.000 0.447 2007 S N 0.618 116.406 115.700 0.146 0.000 2.541 2007 S HA 0.704 5.174 4.470 -0.000 0.000 0.271 2007 S C -2.814 171.849 174.600 0.105 0.000 1.133 2007 S CA -1.379 56.887 58.200 0.110 0.000 0.876 2007 S CB 2.002 65.256 63.200 0.089 0.000 1.105 2007 S HN 0.329 nan 8.310 nan 0.000 0.470 2008 P HA 0.421 nan 4.420 nan 0.000 0.279 2008 P C 0.838 178.187 177.300 0.082 0.000 1.282 2008 P CA -0.448 62.696 63.100 0.073 0.000 0.788 2008 P CB 0.582 32.317 31.700 0.059 0.000 1.139 2009 A N 0.198 123.062 122.820 0.072 0.000 1.898 2009 A HA 0.019 4.339 4.320 -0.000 0.000 0.216 2009 A C 0.923 178.552 177.584 0.074 0.000 1.181 2009 A CA 1.578 53.658 52.037 0.072 0.000 0.620 2009 A CB -1.179 17.857 19.000 0.060 0.000 0.819 2009 A HN 0.609 nan 8.150 nan 0.000 0.442 2010 T N -0.365 114.231 114.554 0.071 0.000 2.861 2010 T HA 0.548 4.898 4.350 -0.000 0.000 0.287 2010 T C -1.302 173.452 174.700 0.088 0.000 1.003 2010 T CA -0.327 61.823 62.100 0.084 0.000 0.977 2010 T CB 1.678 70.590 68.868 0.072 0.000 0.996 2010 T HN 0.183 nan 8.240 nan 0.000 0.448 2011 L N 2.803 124.092 121.223 0.109 0.000 2.325 2011 L HA 0.652 4.991 4.340 -0.000 0.000 0.281 2011 L C -0.527 176.433 176.870 0.150 0.000 1.004 2011 L CA -0.143 54.758 54.840 0.101 0.000 0.823 2011 L CB 1.766 43.864 42.059 0.066 0.000 1.236 2011 L HN 0.580 nan 8.230 nan 0.000 0.415 2012 S N 4.031 119.821 115.700 0.149 0.000 2.422 2012 S HA 0.740 5.210 4.470 -0.000 0.000 0.308 2012 S C -0.681 174.023 174.600 0.174 0.000 1.097 2012 S CA -0.509 57.810 58.200 0.198 0.000 1.099 2012 S CB 1.142 64.469 63.200 0.212 0.000 0.976 2012 S HN 0.395 nan 8.310 nan 0.000 0.471 2013 V N 2.517 122.571 119.914 0.233 0.000 2.588 2013 V HA 0.443 4.562 4.120 -0.000 0.000 0.304 2013 V C 0.325 176.554 176.094 0.225 0.000 1.042 2013 V CA -0.835 61.583 62.300 0.196 0.000 0.877 2013 V CB 2.096 34.007 31.823 0.146 0.000 0.996 2013 V HN 0.779 nan 8.190 nan 0.000 0.425 2014 S N 5.137 120.911 115.700 0.123 0.000 2.562 2014 S HA 0.320 4.790 4.470 -0.000 0.000 0.281 2014 S C -2.327 172.362 174.600 0.147 0.000 1.333 2014 S CA -0.772 57.476 58.200 0.081 0.000 1.052 2014 S CB 0.759 63.979 63.200 0.034 0.000 0.884 2014 S HN 0.582 nan 8.310 nan 0.000 0.506 2015 P HA 0.180 nan 4.420 nan 0.000 0.264 2015 P C 0.783 178.143 177.300 0.100 0.000 1.183 2015 P CA 1.018 64.239 63.100 0.202 0.000 0.763 2015 P CB 0.226 31.986 31.700 0.100 0.000 0.807 2016 G N 1.071 109.916 108.800 0.075 0.000 2.176 2016 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.253 2016 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.253 2016 G C 0.072 174.962 174.900 -0.016 0.000 0.979 2016 G CA -0.160 44.948 45.100 0.012 0.000 0.641 2016 G HN 0.558 nan 8.290 nan 0.000 0.530 2017 E N -0.525 119.668 120.200 -0.010 0.000 2.259 2017 E HA 0.564 4.914 4.350 -0.000 0.000 0.257 2017 E C 0.341 176.895 176.600 -0.075 0.000 0.998 2017 E CA -1.082 55.300 56.400 -0.031 0.000 0.866 2017 E CB 1.377 31.074 29.700 -0.005 0.000 1.220 2017 E HN 0.247 nan 8.360 nan 0.000 0.415 2018 R N 0.143 120.595 120.500 -0.080 0.000 2.490 2018 R HA 0.479 4.819 4.340 -0.000 0.000 0.278 2018 R C -1.263 174.963 176.300 -0.124 0.000 1.069 2018 R CA -0.063 55.966 56.100 -0.118 0.000 1.080 2018 R CB 0.792 31.032 30.300 -0.100 0.000 1.030 2018 R HN 0.500 nan 8.270 nan 0.000 0.491 2019 A N 2.442 125.154 122.820 -0.181 0.000 2.371 2019 A HA 0.496 4.816 4.320 -0.000 0.000 0.311 2019 A C -1.143 176.319 177.584 -0.203 0.000 1.068 2019 A CA -0.587 51.340 52.037 -0.184 0.000 0.744 2019 A CB 2.041 20.892 19.000 -0.249 0.000 1.239 2019 A HN 0.673 nan 8.150 nan 0.000 0.435 2020 T N 2.921 117.383 114.554 -0.152 0.000 2.847 2020 T HA 0.544 4.894 4.350 -0.000 0.000 0.291 2020 T C -0.906 173.721 174.700 -0.122 0.000 0.998 2020 T CA -0.152 61.861 62.100 -0.145 0.000 0.967 2020 T CB 0.455 69.269 68.868 -0.089 0.000 0.954 2020 T HN 0.379 nan 8.240 nan 0.000 0.441 2021 L N 2.522 123.638 121.223 -0.177 0.000 2.329 2021 L HA 0.723 5.063 4.340 -0.000 0.000 0.279 2021 L C 0.409 177.316 176.870 0.062 0.000 1.014 2021 L CA -0.398 54.389 54.840 -0.088 0.000 0.814 2021 L CB 1.923 43.862 42.059 -0.200 0.000 1.257 2021 L HN 0.575 nan 8.230 nan 0.000 0.424 2022 S N 1.653 117.475 115.700 0.203 0.000 2.472 2022 S HA 0.702 5.171 4.470 -0.000 0.000 0.303 2022 S C -0.982 173.859 174.600 0.402 0.000 1.099 2022 S CA -0.511 57.858 58.200 0.282 0.000 1.077 2022 S CB 1.119 64.417 63.200 0.163 0.000 1.031 2022 S HN 0.781 nan 8.310 nan 0.000 0.487 2023 c N 5.026 123.889 118.600 0.440 0.000 2.482 2023 c HA 0.833 5.403 4.570 -0.000 0.000 0.317 2023 c C -0.714 173.542 174.090 0.278 0.000 1.197 2023 c CA -0.545 55.955 56.329 0.285 0.000 1.432 2023 c CB 0.763 43.295 42.510 0.037 0.000 2.062 2023 c HN 1.064 nan 8.230 nan 0.000 0.471 2024 R N 3.323 123.934 120.500 0.185 0.000 2.599 2024 R HA 0.806 5.145 4.340 -0.000 0.000 0.295 2024 R C -0.562 175.819 176.300 0.136 0.000 0.963 2024 R CA 0.058 56.256 56.100 0.164 0.000 0.883 2024 R CB 1.794 32.159 30.300 0.108 0.000 1.171 2024 R HN 0.986 nan 8.270 nan 0.000 0.450 2025 A N 1.260 124.169 122.820 0.150 0.000 2.320 2025 A HA 0.376 4.696 4.320 -0.000 0.000 0.334 2025 A C 0.569 178.197 177.584 0.072 0.000 1.147 2025 A CA -0.257 51.842 52.037 0.104 0.000 0.820 2025 A CB 1.240 20.321 19.000 0.134 0.000 1.218 2025 A HN 0.920 nan 8.150 nan 0.000 0.482 2026 S N 0.161 115.893 115.700 0.053 0.000 2.489 2026 S HA 0.057 4.527 4.470 -0.000 0.000 0.228 2026 S C 0.459 175.080 174.600 0.036 0.000 0.995 2026 S CA 0.880 59.105 58.200 0.042 0.000 0.934 2026 S CB -0.471 62.751 63.200 0.036 0.000 0.771 2026 S HN 0.906 nan 8.310 nan 0.000 0.522 2027 E N 0.027 120.251 120.200 0.041 0.000 2.454 2027 E HA 0.519 4.869 4.350 -0.000 0.000 0.279 2027 E C -1.127 175.501 176.600 0.046 0.000 1.029 2027 E CA -1.046 55.376 56.400 0.036 0.000 0.831 2027 E CB 0.797 30.515 29.700 0.030 0.000 1.405 2027 E HN -0.056 nan 8.360 nan 0.000 0.463 2028 S N -0.196 115.527 115.700 0.038 0.000 2.549 2028 S HA 0.119 4.589 4.470 -0.000 0.000 0.286 2028 S C 0.594 175.226 174.600 0.053 0.000 1.314 2028 S CA 0.051 58.279 58.200 0.047 0.000 1.062 2028 S CB 0.469 63.686 63.200 0.028 0.000 0.865 2028 S HN 0.799 nan 8.310 nan 0.000 0.498 2029 V N 1.942 121.907 119.914 0.085 0.000 3.159 2029 V HA 0.384 4.504 4.120 -0.000 0.000 0.333 2029 V C 0.764 176.870 176.094 0.020 0.000 1.424 2029 V CA 0.235 62.548 62.300 0.022 0.000 1.125 2029 V CB -1.243 30.553 31.823 -0.045 0.000 1.075 2029 V HN 0.926 nan 8.190 nan 0.000 0.482 2030 S N 1.776 117.519 115.700 0.071 0.000 4.138 2030 S HA -0.323 4.147 4.470 -0.000 0.000 0.574 2030 S C 1.183 175.871 174.600 0.147 0.000 1.895 2030 S CA 2.064 60.305 58.200 0.068 0.000 4.239 2030 S CB -1.661 61.548 63.200 0.015 0.000 0.264 2030 S HN 0.872 nan 8.310 nan 0.000 0.489 2031 S N 1.437 117.169 115.700 0.053 0.000 2.650 2031 S HA 0.237 4.707 4.470 -0.000 0.000 0.240 2031 S C -0.781 173.732 174.600 -0.145 0.000 1.007 2031 S CA -0.291 57.951 58.200 0.070 0.000 0.984 2031 S CB 0.274 63.519 63.200 0.075 0.000 0.910 2031 S HN 0.490 nan 8.310 nan 0.000 0.509 2032 D N 2.856 123.048 120.400 -0.347 0.000 2.608 2032 D HA 0.202 4.842 4.640 -0.000 0.000 0.224 2032 D C -0.599 174.981 176.300 -1.201 0.000 1.123 2032 D CA 0.250 53.693 54.000 -0.929 0.000 1.030 2032 D CB 0.216 40.478 40.800 -0.897 0.000 1.093 2032 D HN 0.187 nan 8.370 nan 0.000 0.497 2033 L N 1.257 122.029 121.223 -0.753 0.000 2.470 2033 L HA 0.659 4.999 4.340 -0.000 0.000 0.268 2033 L C -1.489 175.256 176.870 -0.209 0.000 0.964 2033 L CA -0.535 53.934 54.840 -0.618 0.000 0.839 2033 L CB 1.832 43.220 42.059 -1.118 0.000 1.276 2033 L HN 0.114 nan 8.230 nan 0.000 0.403 2034 A N 4.076 126.819 122.820 -0.128 0.000 2.380 2034 A HA 0.834 5.154 4.320 -0.000 0.000 0.315 2034 A C -2.123 175.297 177.584 -0.273 0.000 1.101 2034 A CA -0.482 51.514 52.037 -0.067 0.000 0.771 2034 A CB 1.175 20.185 19.000 0.018 0.000 1.287 2034 A HN 0.710 nan 8.150 nan 0.000 0.436 2035 W N 0.169 121.356 121.300 -0.187 0.000 2.632 2035 W HA 0.669 5.329 4.660 -0.000 0.000 0.328 2035 W C -1.137 175.222 176.519 -0.265 0.000 1.044 2035 W CA 0.059 57.371 57.345 -0.055 0.000 1.225 2035 W CB 1.544 31.033 29.460 0.048 0.000 1.396 2035 W HN 0.618 nan 8.180 nan 0.000 0.499 2036 Y N 1.039 121.619 120.300 0.468 0.000 2.524 2036 Y HA 0.398 4.948 4.550 -0.000 0.000 0.344 2036 Y C -0.033 176.004 175.900 0.229 0.000 1.012 2036 Y CA -1.345 56.939 58.100 0.306 0.000 1.068 2036 Y CB 2.092 40.723 38.460 0.285 0.000 1.249 2036 Y HN 0.283 nan 8.280 nan 0.000 0.468 2037 Q N 2.515 122.414 119.800 0.166 0.000 2.312 2037 Q HA 0.406 4.746 4.340 -0.000 0.000 0.263 2037 Q C -1.573 174.387 176.000 -0.065 0.000 0.995 2037 Q CA -0.834 54.841 55.803 -0.212 0.000 0.853 2037 Q CB 1.945 30.508 28.738 -0.291 0.000 1.300 2037 Q HN 0.805 nan 8.270 nan 0.000 0.448 2038 Q N 3.323 123.053 119.800 -0.117 0.000 2.274 2038 Q HA 0.376 4.716 4.340 -0.000 0.000 0.268 2038 Q C -1.603 174.382 176.000 -0.025 0.000 1.015 2038 Q CA -0.530 55.274 55.803 0.002 0.000 0.775 2038 Q CB 1.704 30.527 28.738 0.142 0.000 1.256 2038 Q HN 0.524 nan 8.270 nan 0.000 0.442 2039 K N 3.514 123.912 120.400 -0.002 0.000 2.118 2039 K HA 0.498 4.818 4.320 -0.000 0.000 0.254 2039 K C -2.511 174.107 176.600 0.031 0.000 0.961 2039 K CA -2.005 54.293 56.287 0.019 0.000 0.876 2039 K CB 1.162 33.677 32.500 0.025 0.000 1.077 2039 K HN 0.392 nan 8.250 nan 0.000 0.440 2040 P HA -0.046 nan 4.420 nan 0.000 0.261 2040 P C 0.401 177.717 177.300 0.028 0.000 1.183 2040 P CA 0.897 64.021 63.100 0.040 0.000 0.761 2040 P CB 0.427 32.155 31.700 0.046 0.000 0.785 2041 G N 1.671 110.484 108.800 0.022 0.000 2.179 2041 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.260 2041 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.260 2041 G C -0.005 174.899 174.900 0.007 0.000 0.977 2041 G CA -0.213 44.894 45.100 0.013 0.000 0.641 2041 G HN 0.578 nan 8.290 nan 0.000 0.533 2042 Q N -0.499 119.307 119.800 0.009 0.000 2.416 2042 Q HA 0.750 5.090 4.340 -0.000 0.000 0.279 2042 Q C 0.267 176.265 176.000 -0.003 0.000 1.101 2042 Q CA -0.434 55.371 55.803 0.004 0.000 0.830 2042 Q CB 1.980 30.724 28.738 0.010 0.000 1.402 2042 Q HN 0.718 nan 8.270 nan 0.000 0.445 2043 A N 1.637 124.452 122.820 -0.008 0.000 2.386 2043 A HA 0.462 4.782 4.320 -0.000 0.000 0.248 2043 A C -2.224 175.359 177.584 -0.002 0.000 1.082 2043 A CA -0.933 51.093 52.037 -0.020 0.000 0.789 2043 A CB -0.479 18.510 19.000 -0.018 0.000 1.025 2043 A HN 0.375 nan 8.150 nan 0.000 0.490 2044 P HA 0.214 nan 4.420 nan 0.000 0.269 2044 P C -0.441 176.926 177.300 0.112 0.000 1.217 2044 P CA -0.059 63.071 63.100 0.049 0.000 0.783 2044 P CB 0.394 32.070 31.700 -0.041 0.000 0.898 2045 R N 2.288 122.894 120.500 0.177 0.000 2.513 2045 R HA 0.412 4.752 4.340 -0.000 0.000 0.301 2045 R C -1.190 175.235 176.300 0.210 0.000 0.968 2045 R CA -1.013 55.176 56.100 0.148 0.000 0.872 2045 R CB 0.697 31.022 30.300 0.042 0.000 1.177 2045 R HN 0.353 nan 8.270 nan 0.000 0.444 2046 L N 5.576 126.910 121.223 0.186 0.000 2.462 2046 L HA 0.145 4.484 4.340 -0.000 0.000 0.272 2046 L C -0.119 176.708 176.870 -0.071 0.000 1.166 2046 L CA 0.567 55.390 54.840 -0.028 0.000 0.880 2046 L CB 0.737 42.798 42.059 0.004 0.000 1.142 2046 L HN 0.871 nan 8.230 nan 0.000 0.473 2047 L N 5.173 126.323 121.223 -0.121 0.000 2.435 2047 L HA 0.327 4.666 4.340 -0.000 0.000 0.195 2047 L C 0.010 176.859 176.870 -0.034 0.000 1.072 2047 L CA -0.003 54.768 54.840 -0.116 0.000 0.833 2047 L CB 0.098 42.072 42.059 -0.140 0.000 1.081 2047 L HN 0.440 nan 8.230 nan 0.000 0.485 2048 I N -0.407 120.181 120.570 0.030 0.000 2.647 2048 I HA 0.320 4.490 4.170 -0.000 0.000 0.295 2048 I C -1.161 175.023 176.117 0.112 0.000 1.078 2048 I CA -0.628 60.711 61.300 0.065 0.000 1.048 2048 I CB 1.952 40.069 38.000 0.194 0.000 1.239 2048 I HN 0.039 nan 8.210 nan 0.000 0.421 2049 Y N 0.588 120.910 120.300 0.036 0.000 2.609 2049 Y HA 0.735 5.285 4.550 -0.000 0.000 0.342 2049 Y C 0.729 176.691 175.900 0.103 0.000 1.058 2049 Y CA -1.132 57.005 58.100 0.062 0.000 1.055 2049 Y CB 1.316 39.783 38.460 0.011 0.000 1.292 2049 Y HN 0.776 nan 8.280 nan 0.000 0.476 2050 G N 0.541 109.523 108.800 0.302 0.000 2.225 2050 G HA2 0.040 4.000 3.960 -0.000 0.000 0.267 2050 G HA3 0.040 4.000 3.960 -0.000 0.000 0.267 2050 G C 0.953 175.883 174.900 0.050 0.000 1.024 2050 G CA 1.488 46.674 45.100 0.144 0.000 0.784 2050 G HN 2.367 nan 8.290 nan 0.000 0.507 2051 A N -2.631 120.219 122.820 0.051 0.000 3.275 2051 A HA -0.116 4.203 4.320 -0.000 0.000 0.241 2051 A C 2.219 179.901 177.584 0.163 0.000 0.607 2051 A CA 3.122 55.241 52.037 0.136 0.000 1.181 2051 A CB -1.784 17.367 19.000 0.253 0.000 1.304 2051 A HN 2.448 nan 8.150 nan 0.000 0.682 2052 S N -2.589 113.139 115.700 0.048 0.000 2.817 2052 S HA 0.414 4.884 4.470 -0.000 0.000 0.262 2052 S C 0.205 174.750 174.600 -0.090 0.000 1.051 2052 S CA 0.897 59.103 58.200 0.011 0.000 1.185 2052 S CB 0.122 63.338 63.200 0.026 0.000 1.152 2052 S HN 0.950 nan 8.310 nan 0.000 0.653 2053 T N 3.568 117.978 114.554 -0.240 0.000 2.743 2053 T HA 0.397 4.747 4.350 -0.000 0.000 0.293 2053 T C -0.109 174.336 174.700 -0.426 0.000 0.945 2053 T CA -0.396 61.461 62.100 -0.405 0.000 1.030 2053 T CB 0.802 69.236 68.868 -0.723 0.000 0.912 2053 T HN 0.246 nan 8.240 nan 0.000 0.483 2054 R N 1.995 122.376 120.500 -0.199 0.000 2.442 2054 R HA 0.456 4.796 4.340 -0.000 0.000 0.291 2054 R C 0.673 176.958 176.300 -0.026 0.000 1.069 2054 R CA -0.367 55.679 56.100 -0.090 0.000 1.022 2054 R CB 0.495 30.782 30.300 -0.021 0.000 0.976 2054 R HN 0.762 nan 8.270 nan 0.000 0.443 2055 A N 2.278 125.140 122.820 0.070 0.000 2.386 2055 A HA 0.126 4.445 4.320 -0.000 0.000 0.246 2055 A C 0.384 178.022 177.584 0.090 0.000 1.089 2055 A CA -0.389 51.761 52.037 0.188 0.000 0.790 2055 A CB 0.207 19.301 19.000 0.158 0.000 1.042 2055 A HN 0.793 nan 8.150 nan 0.000 0.497 2056 T N -1.199 113.408 114.554 0.089 0.000 2.940 2056 T HA 0.429 4.779 4.350 -0.000 0.000 0.309 2056 T C 1.235 175.953 174.700 0.030 0.000 1.056 2056 T CA 0.488 62.620 62.100 0.052 0.000 1.137 2056 T CB 0.704 69.598 68.868 0.044 0.000 0.976 2056 T HN 2.454 nan 8.240 nan 0.000 0.547 2057 G N 1.327 110.142 108.800 0.025 0.000 2.179 2057 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.260 2057 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.260 2057 G C 0.064 174.970 174.900 0.009 0.000 0.977 2057 G CA -0.069 45.042 45.100 0.018 0.000 0.641 2057 G HN 1.117 nan 8.290 nan 0.000 0.533 2058 V N 2.498 122.413 119.914 0.002 0.000 2.383 2058 V HA 0.458 4.578 4.120 -0.000 0.000 0.275 2058 V C -1.226 174.909 176.094 0.069 0.000 1.036 2058 V CA -1.473 60.812 62.300 -0.024 0.000 0.889 2058 V CB 1.315 33.083 31.823 -0.090 0.000 0.985 2058 V HN 0.160 nan 8.190 nan 0.000 0.459 2059 P HA 0.149 nan 4.420 nan 0.000 0.269 2059 P C 0.645 178.063 177.300 0.198 0.000 1.215 2059 P CA -0.178 63.034 63.100 0.186 0.000 0.780 2059 P CB 0.735 32.579 31.700 0.239 0.000 0.898 2060 A N 2.957 125.835 122.820 0.098 0.000 2.121 2060 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 2060 A C 1.913 179.512 177.584 0.025 0.000 1.154 2060 A CA 1.162 53.234 52.037 0.057 0.000 0.679 2060 A CB -0.870 18.144 19.000 0.022 0.000 0.795 2060 A HN 0.679 nan 8.150 nan 0.000 0.458 2061 R N -1.634 118.859 120.500 -0.011 0.000 2.237 2061 R HA 0.037 4.377 4.340 -0.000 0.000 0.219 2061 R C -0.545 175.588 176.300 -0.278 0.000 1.080 2061 R CA 0.320 56.323 56.100 -0.161 0.000 0.995 2061 R CB -0.457 29.699 30.300 -0.241 0.000 0.875 2061 R HN 0.334 nan 8.270 nan 0.000 0.462 2062 F N 2.112 122.015 119.950 -0.079 0.000 2.420 2062 F HA 0.258 4.785 4.527 -0.000 0.000 0.352 2062 F C 0.394 176.128 175.800 -0.109 0.000 1.108 2062 F CA -0.266 57.668 58.000 -0.109 0.000 1.162 2062 F CB 1.628 40.583 39.000 -0.075 0.000 1.118 2062 F HN 0.065 nan 8.300 nan 0.000 0.510 2063 S N 1.955 117.659 115.700 0.006 0.000 2.546 2063 S HA 0.831 5.301 4.470 -0.000 0.000 0.272 2063 S C -0.692 173.861 174.600 -0.077 0.000 1.140 2063 S CA -0.786 57.398 58.200 -0.027 0.000 0.920 2063 S CB 1.506 64.681 63.200 -0.042 0.000 1.083 2063 S HN 0.905 nan 8.310 nan 0.000 0.476 2064 G N 1.132 109.911 108.800 -0.035 0.000 2.400 2064 G HA2 0.730 4.690 3.960 -0.000 0.000 0.333 2064 G HA3 0.730 4.690 3.960 -0.000 0.000 0.333 2064 G C -0.467 174.478 174.900 0.074 0.000 1.143 2064 G CA -0.473 44.631 45.100 0.006 0.000 0.914 2064 G HN 1.589 nan 8.290 nan 0.000 0.480 2065 S N -0.652 115.131 115.700 0.139 0.000 2.638 2065 S HA 0.950 5.420 4.470 -0.000 0.000 0.274 2065 S C -0.047 174.674 174.600 0.203 0.000 1.157 2065 S CA -0.017 58.259 58.200 0.127 0.000 0.826 2065 S CB 1.654 64.882 63.200 0.047 0.000 1.139 2065 S HN 2.600 nan 8.310 nan 0.000 0.474 2066 G N -0.041 108.811 108.800 0.086 0.000 2.541 2066 G HA2 0.448 4.408 3.960 -0.000 0.000 0.686 2066 G HA3 0.448 4.408 3.960 -0.000 0.000 0.686 2066 G C -0.508 174.316 174.900 -0.127 0.000 1.286 2066 G CA 0.117 45.160 45.100 -0.094 0.000 0.894 2066 G HN 2.449 nan 8.290 nan 0.000 0.575 2067 S N -1.190 114.220 115.700 -0.482 0.000 2.615 2067 S HA 0.964 5.434 4.470 -0.000 0.000 0.268 2067 S C 1.096 175.443 174.600 -0.423 0.000 1.146 2067 S CA 0.728 58.771 58.200 -0.262 0.000 0.818 2067 S CB 1.232 64.402 63.200 -0.050 0.000 1.111 2067 S HN 3.189 nan 8.310 nan 0.000 0.465 2068 G N 1.575 110.306 108.800 -0.115 0.000 2.950 2068 G HA2 0.085 4.045 3.960 -0.000 0.000 0.299 2068 G HA3 0.085 4.045 3.960 -0.000 0.000 0.299 2068 G C 0.709 175.588 174.900 -0.035 0.000 1.310 2068 G CA 1.155 46.211 45.100 -0.075 0.000 0.994 2068 G HN 2.196 nan 8.290 nan 0.000 0.575 2069 A N 0.917 123.644 122.820 -0.155 0.000 2.585 2069 A HA 0.626 4.946 4.320 -0.000 0.000 0.266 2069 A C 0.369 177.905 177.584 -0.081 0.000 1.178 2069 A CA 1.340 53.372 52.037 -0.009 0.000 0.966 2069 A CB 0.119 19.126 19.000 0.012 0.000 1.170 2069 A HN 1.357 nan 8.150 nan 0.000 0.558 2070 E N -0.591 119.336 120.200 -0.455 0.000 2.278 2070 E HA 0.685 5.034 4.350 -0.000 0.000 0.272 2070 E C -1.655 174.587 176.600 -0.597 0.000 0.890 2070 E CA -0.633 55.587 56.400 -0.300 0.000 0.770 2070 E CB 1.376 30.988 29.700 -0.148 0.000 1.212 2070 E HN 0.062 nan 8.360 nan 0.000 0.415 2071 F N 0.550 120.574 119.950 0.123 0.000 2.613 2071 F HA 0.592 5.119 4.527 -0.000 0.000 0.314 2071 F C -0.255 175.729 175.800 0.306 0.000 1.075 2071 F CA -0.709 57.418 58.000 0.211 0.000 0.945 2071 F CB 2.937 42.082 39.000 0.242 0.000 1.310 2071 F HN 0.336 nan 8.300 nan 0.000 0.467 2072 T N 2.879 117.709 114.554 0.461 0.000 2.916 2072 T HA 0.468 4.818 4.350 -0.000 0.000 0.298 2072 T C -1.470 173.188 174.700 -0.071 0.000 1.031 2072 T CA -0.540 61.681 62.100 0.201 0.000 0.993 2072 T CB 1.688 70.593 68.868 0.061 0.000 1.045 2072 T HN 0.489 nan 8.240 nan 0.000 0.454 2073 L N 3.093 123.994 121.223 -0.536 0.000 2.305 2073 L HA 0.590 4.930 4.340 -0.000 0.000 0.284 2073 L C -0.648 175.932 176.870 -0.482 0.000 1.013 2073 L CA -0.380 53.947 54.840 -0.855 0.000 0.819 2073 L CB 1.277 42.323 42.059 -1.688 0.000 1.227 2073 L HN 0.685 nan 8.230 nan 0.000 0.417 2074 T N 5.782 120.136 114.554 -0.334 0.000 2.807 2074 T HA 0.546 4.896 4.350 -0.000 0.000 0.279 2074 T C -0.184 174.329 174.700 -0.312 0.000 0.993 2074 T CA -0.265 61.672 62.100 -0.272 0.000 0.970 2074 T CB 1.433 70.192 68.868 -0.182 0.000 0.950 2074 T HN 0.361 nan 8.240 nan 0.000 0.441 2075 I N 2.791 123.134 120.570 -0.378 0.000 2.354 2075 I HA 0.212 4.382 4.170 -0.000 0.000 0.286 2075 I C 1.508 177.407 176.117 -0.362 0.000 1.007 2075 I CA -0.637 60.358 61.300 -0.509 0.000 1.167 2075 I CB 1.662 39.250 38.000 -0.686 0.000 1.320 2075 I HN 0.742 nan 8.210 nan 0.000 0.458 2076 S N 2.717 118.234 115.700 -0.305 0.000 2.447 2076 S HA -0.039 4.431 4.470 -0.000 0.000 0.233 2076 S C 0.859 175.352 174.600 -0.177 0.000 1.006 2076 S CA 0.373 58.453 58.200 -0.200 0.000 0.957 2076 S CB 0.073 63.182 63.200 -0.153 0.000 0.773 2076 S HN 0.602 nan 8.310 nan 0.000 0.507 2077 S N 0.253 115.825 115.700 -0.215 0.000 2.536 2077 S HA 0.413 4.883 4.470 -0.000 0.000 0.246 2077 S C -0.879 173.606 174.600 -0.191 0.000 1.077 2077 S CA -0.773 57.331 58.200 -0.160 0.000 1.091 2077 S CB 0.176 63.310 63.200 -0.109 0.000 1.148 2077 S HN 0.420 nan 8.310 nan 0.000 0.447 2078 L N 4.992 126.100 121.223 -0.193 0.000 2.477 2078 L HA 0.255 4.594 4.340 -0.000 0.000 0.272 2078 L C 0.614 177.422 176.870 -0.104 0.000 1.157 2078 L CA -0.082 54.604 54.840 -0.257 0.000 0.889 2078 L CB 0.399 42.245 42.059 -0.355 0.000 1.158 2078 L HN 0.574 nan 8.230 nan 0.000 0.473 2079 Q N 1.517 121.257 119.800 -0.100 0.000 2.212 2079 Q HA 0.114 4.454 4.340 -0.000 0.000 0.238 2079 Q C 1.122 177.216 176.000 0.157 0.000 0.955 2079 Q CA -0.227 55.597 55.803 0.035 0.000 0.906 2079 Q CB 1.504 30.257 28.738 0.026 0.000 1.215 2079 Q HN 0.659 nan 8.270 nan 0.000 0.478 2080 S N 1.171 117.003 115.700 0.220 0.000 2.392 2080 S HA -0.191 4.279 4.470 -0.000 0.000 0.232 2080 S C 1.245 176.032 174.600 0.312 0.000 1.041 2080 S CA 2.055 60.434 58.200 0.299 0.000 1.026 2080 S CB 0.079 63.364 63.200 0.143 0.000 0.845 2080 S HN 0.637 nan 8.310 nan 0.000 0.465 2081 E N -0.033 120.282 120.200 0.191 0.000 2.502 2081 E HA -0.024 4.326 4.350 -0.000 0.000 0.194 2081 E C 0.402 177.109 176.600 0.177 0.000 1.062 2081 E CA 0.559 57.059 56.400 0.167 0.000 0.867 2081 E CB -0.365 29.409 29.700 0.123 0.000 0.888 2081 E HN 0.519 nan 8.360 nan 0.000 0.510 2082 D N 0.469 120.944 120.400 0.124 0.000 2.348 2082 D HA 0.055 4.695 4.640 -0.000 0.000 0.211 2082 D C -0.307 176.013 176.300 0.033 0.000 0.998 2082 D CA 0.137 54.192 54.000 0.091 0.000 0.873 2082 D CB -0.241 40.475 40.800 -0.140 0.000 0.925 2082 D HN 0.139 nan 8.370 nan 0.000 0.524 2083 F N 1.169 121.227 119.950 0.180 0.000 2.466 2083 F HA 0.459 4.985 4.527 -0.000 0.000 0.363 2083 F C 0.906 176.793 175.800 0.146 0.000 1.109 2083 F CA -0.277 57.826 58.000 0.171 0.000 1.161 2083 F CB 0.628 39.689 39.000 0.101 0.000 1.117 2083 F HN -0.163 nan 8.300 nan 0.000 0.539 2084 A N 1.938 124.937 122.820 0.298 0.000 2.457 2084 A HA 0.737 5.057 4.320 -0.000 0.000 0.305 2084 A C -1.690 175.929 177.584 0.059 0.000 1.110 2084 A CA -0.796 51.295 52.037 0.089 0.000 0.616 2084 A CB 0.514 19.442 19.000 -0.119 0.000 1.371 2084 A HN 0.233 nan 8.150 nan 0.000 0.525 2085 V N 0.423 120.275 119.914 -0.103 0.000 2.481 2085 V HA 0.539 4.659 4.120 -0.000 0.000 0.286 2085 V C -1.212 174.681 176.094 -0.336 0.000 1.042 2085 V CA -0.079 62.146 62.300 -0.125 0.000 0.928 2085 V CB 0.924 32.658 31.823 -0.149 0.000 0.986 2085 V HN 0.653 nan 8.190 nan 0.000 0.462 2086 Y N 3.368 123.592 120.300 -0.127 0.000 2.376 2086 Y HA 0.650 5.200 4.550 -0.000 0.000 0.340 2086 Y C -0.645 175.240 175.900 -0.025 0.000 0.965 2086 Y CA -0.589 57.543 58.100 0.054 0.000 1.078 2086 Y CB 1.789 40.362 38.460 0.188 0.000 1.193 2086 Y HN 0.521 nan 8.280 nan 0.000 0.452 2087 Y N 1.747 122.340 120.300 0.489 0.000 2.446 2087 Y HA 0.545 5.095 4.550 -0.000 0.000 0.345 2087 Y C 0.104 176.206 175.900 0.337 0.000 0.984 2087 Y CA -1.491 56.839 58.100 0.384 0.000 1.058 2087 Y CB 1.410 40.052 38.460 0.303 0.000 1.220 2087 Y HN 0.744 nan 8.280 nan 0.000 0.455 2088 c N 1.850 120.543 118.600 0.155 0.000 2.365 2088 c HA 0.791 5.361 4.570 -0.000 0.000 0.349 2088 c C -0.568 173.496 174.090 -0.044 0.000 1.191 2088 c CA -0.637 55.480 56.329 -0.354 0.000 2.114 2088 c CB 1.249 43.153 42.510 -1.009 0.000 2.367 2088 c HN 0.887 nan 8.230 nan 0.000 0.530 2089 Q N 1.707 121.396 119.800 -0.184 0.000 2.285 2089 Q HA 0.304 4.644 4.340 -0.000 0.000 0.269 2089 Q C -1.437 174.394 176.000 -0.282 0.000 1.030 2089 Q CA -0.121 55.505 55.803 -0.295 0.000 0.788 2089 Q CB 1.965 30.520 28.738 -0.304 0.000 1.266 2089 Q HN 0.929 nan 8.270 nan 0.000 0.438 2090 Q N 3.773 123.389 119.800 -0.307 0.000 2.257 2090 Q HA 0.156 4.496 4.340 -0.000 0.000 0.255 2090 Q C -1.540 174.293 176.000 -0.279 0.000 0.920 2090 Q CA -0.191 55.426 55.803 -0.310 0.000 0.927 2090 Q CB 0.594 29.208 28.738 -0.208 0.000 1.229 2090 Q HN 0.791 nan 8.270 nan 0.000 0.433 2091 Y N 2.229 122.249 120.300 -0.467 0.000 2.658 2091 Y HA 0.414 4.963 4.550 -0.000 0.000 0.273 2091 Y C 0.399 176.049 175.900 -0.417 0.000 0.992 2091 Y CA -0.664 56.895 58.100 -0.902 0.000 1.105 2091 Y CB -0.152 37.558 38.460 -1.249 0.000 1.188 2091 Y HN 0.622 nan 8.280 nan 0.000 0.616 2092 N N 1.322 119.902 118.700 -0.200 0.000 2.368 2092 N HA -0.095 4.645 4.740 -0.000 0.000 0.176 2092 N C -0.288 175.315 175.510 0.155 0.000 1.021 2092 N CA 0.383 53.399 53.050 -0.058 0.000 0.888 2092 N CB 0.236 38.670 38.487 -0.089 0.000 0.995 2092 N HN 0.582 nan 8.380 nan 0.000 0.437 2093 N N -0.056 118.793 118.700 0.248 0.000 2.467 2093 N HA 0.005 4.745 4.740 -0.000 0.000 0.262 2093 N C -1.030 174.726 175.510 0.410 0.000 1.234 2093 N CA -0.092 53.115 53.050 0.262 0.000 0.952 2093 N CB 0.400 38.983 38.487 0.160 0.000 1.158 2093 N HN 0.159 nan 8.380 nan 0.000 0.463 2094 W N 0.860 122.210 121.300 0.084 0.000 3.211 2094 W HA 0.318 4.978 4.660 -0.000 0.000 0.335 2094 W C -2.547 173.986 176.519 0.023 0.000 1.113 2094 W CA -1.406 55.972 57.345 0.056 0.000 1.235 2094 W CB 1.208 30.706 29.460 0.063 0.000 1.365 2094 W HN 0.513 nan 8.180 nan 0.000 0.476 2095 P HA 0.120 nan 4.420 nan 0.000 0.267 2095 P C -2.490 174.428 177.300 -0.636 0.000 1.201 2095 P CA -0.396 62.080 63.100 -1.039 0.000 0.775 2095 P CB 0.011 31.326 31.700 -0.641 0.000 0.854 2096 P HA 0.172 nan 4.420 nan 0.000 0.271 2096 P C -0.619 176.360 177.300 -0.536 0.000 1.226 2096 P CA 0.034 62.756 63.100 -0.631 0.000 0.765 2096 P CB 0.713 31.860 31.700 -0.922 0.000 0.835 2097 R N 3.057 123.376 120.500 -0.302 0.000 2.655 2097 R HA 0.269 4.609 4.340 -0.000 0.000 0.261 2097 R C -0.454 175.872 176.300 0.042 0.000 1.624 2097 R CA -0.523 55.483 56.100 -0.157 0.000 1.655 2097 R CB 0.181 30.429 30.300 -0.087 0.000 1.356 2097 R HN 0.385 nan 8.270 nan 0.000 0.684 2098 Y N 0.852 121.128 120.300 -0.040 0.000 2.397 2098 Y HA 0.240 4.790 4.550 -0.000 0.000 0.335 2098 Y C 1.393 177.224 175.900 -0.114 0.000 1.213 2098 Y CA -0.730 57.328 58.100 -0.070 0.000 1.391 2098 Y CB 0.777 39.194 38.460 -0.071 0.000 1.293 2098 Y HN 0.260 nan 8.280 nan 0.000 0.557 2099 T N -0.438 114.105 114.554 -0.019 0.000 2.903 2099 T HA 0.760 5.110 4.350 -0.000 0.000 0.299 2099 T C -1.117 173.456 174.700 -0.212 0.000 1.093 2099 T CA -0.915 61.158 62.100 -0.045 0.000 1.002 2099 T CB 1.409 70.290 68.868 0.023 0.000 1.127 2099 T HN 0.195 nan 8.240 nan 0.000 0.488 2100 F N 0.369 120.324 119.950 0.009 0.000 2.507 2100 F HA 0.693 5.220 4.527 -0.000 0.000 0.327 2100 F C 1.284 177.110 175.800 0.042 0.000 1.068 2100 F CA -0.492 57.511 58.000 0.004 0.000 0.965 2100 F CB 1.705 40.667 39.000 -0.064 0.000 1.192 2100 F HN 1.025 nan 8.300 nan 0.000 0.476 2101 G N 0.625 109.589 108.800 0.273 0.000 2.667 2101 G HA2 0.164 4.124 3.960 -0.000 0.000 0.250 2101 G HA3 0.164 4.124 3.960 -0.000 0.000 0.250 2101 G C 0.231 175.332 174.900 0.335 0.000 1.212 2101 G CA -0.401 44.839 45.100 0.233 0.000 0.874 2101 G HN 0.547 nan 8.290 nan 0.000 0.561 2102 Q N -0.191 119.763 119.800 0.256 0.000 2.444 2102 Q HA 0.217 4.557 4.340 -0.000 0.000 0.206 2102 Q C 1.221 177.401 176.000 0.299 0.000 0.948 2102 Q CA 0.720 56.684 55.803 0.269 0.000 0.946 2102 Q CB 0.031 28.869 28.738 0.167 0.000 1.027 2102 Q HN 1.204 nan 8.270 nan 0.000 0.513 2103 G N 0.257 109.195 108.800 0.229 0.000 2.719 2103 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.686 2103 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.686 2103 G C -0.732 174.165 174.900 -0.005 0.000 1.201 2103 G CA -0.595 44.430 45.100 -0.126 0.000 0.768 2103 G HN 0.041 nan 8.290 nan 0.000 0.629 2104 T N 1.570 116.132 114.554 0.013 0.000 2.809 2104 T HA 0.545 4.895 4.350 -0.000 0.000 0.284 2104 T C 0.522 175.287 174.700 0.107 0.000 0.992 2104 T CA -0.571 61.586 62.100 0.096 0.000 0.957 2104 T CB 1.276 70.238 68.868 0.158 0.000 0.942 2104 T HN 0.717 nan 8.240 nan 0.000 0.439 2105 R N 3.356 123.915 120.500 0.099 0.000 2.216 2105 R HA 0.406 4.745 4.340 -0.000 0.000 0.332 2105 R C -0.757 175.658 176.300 0.192 0.000 1.056 2105 R CA -0.693 55.489 56.100 0.137 0.000 0.901 2105 R CB 0.133 30.502 30.300 0.114 0.000 1.039 2105 R HN 0.353 nan 8.270 nan 0.000 0.456 2106 L N 5.332 126.716 121.223 0.268 0.000 2.255 2106 L HA 0.317 4.657 4.340 -0.000 0.000 0.289 2106 L C -0.788 176.339 176.870 0.429 0.000 1.046 2106 L CA 0.010 55.020 54.840 0.285 0.000 0.816 2106 L CB 0.990 43.186 42.059 0.228 0.000 1.197 2106 L HN 0.744 nan 8.230 nan 0.000 0.427 2107 E N 4.214 124.665 120.200 0.417 0.000 2.339 2107 E HA 0.596 4.946 4.350 -0.000 0.000 0.262 2107 E C -0.949 175.823 176.600 0.287 0.000 0.934 2107 E CA -0.871 55.762 56.400 0.388 0.000 0.802 2107 E CB 1.440 31.338 29.700 0.329 0.000 1.275 2107 E HN 0.494 nan 8.360 nan 0.000 0.427 2108 I N 1.401 121.879 120.570 -0.154 0.000 2.396 2108 I HA 0.145 4.315 4.170 -0.000 0.000 0.289 2108 I C 0.290 176.321 176.117 -0.144 0.000 1.056 2108 I CA -0.455 60.581 61.300 -0.440 0.000 1.365 2108 I CB 0.641 38.180 38.000 -0.768 0.000 1.407 2108 I HN 0.462 nan 8.210 nan 0.000 0.509 2109 K N 8.058 128.422 120.400 -0.060 0.000 2.285 2109 K HA 0.363 4.683 4.320 -0.000 0.000 0.286 2109 K C -0.292 176.144 176.600 -0.273 0.000 1.072 2109 K CA -0.485 55.767 56.287 -0.059 0.000 0.913 2109 K CB 0.623 33.168 32.500 0.075 0.000 1.067 2109 K HN 0.668 nan 8.250 nan 0.000 0.479 2110 R N 0.821 120.950 120.500 -0.619 0.000 2.950 2110 R HA 0.418 4.758 4.340 -0.000 0.000 0.253 2110 R C -0.599 175.515 176.300 -0.310 0.000 1.168 2110 R CA -0.980 54.836 56.100 -0.474 0.000 1.014 2110 R CB 0.274 30.241 30.300 -0.555 0.000 1.228 2110 R HN 0.488 nan 8.270 nan 0.000 0.487 2111 T N -1.142 113.329 114.554 -0.138 0.000 2.856 2111 T HA 0.230 4.580 4.350 -0.000 0.000 0.306 2111 T C 0.644 175.417 174.700 0.121 0.000 1.062 2111 T CA -0.840 61.265 62.100 0.008 0.000 1.083 2111 T CB 0.763 69.638 68.868 0.011 0.000 0.984 2111 T HN 0.297 nan 8.240 nan 0.000 0.542 2112 V N 1.537 121.571 119.914 0.200 0.000 2.673 2112 V HA 0.448 4.568 4.120 -0.000 0.000 0.303 2112 V C 0.714 176.953 176.094 0.243 0.000 1.046 2112 V CA 0.089 62.564 62.300 0.290 0.000 1.126 2112 V CB -0.016 31.932 31.823 0.208 0.000 0.934 2112 V HN 1.251 nan 8.190 nan 0.000 0.487 2113 A N 4.374 127.385 122.820 0.319 0.000 2.375 2113 A HA 0.814 5.134 4.320 -0.000 0.000 0.295 2113 A C -0.043 177.658 177.584 0.196 0.000 1.066 2113 A CA -0.199 51.968 52.037 0.218 0.000 0.722 2113 A CB 1.221 20.329 19.000 0.181 0.000 1.206 2113 A HN 1.341 nan 8.150 nan 0.000 0.435 2114 A N 4.261 127.148 122.820 0.111 0.000 2.462 2114 A HA 0.658 4.978 4.320 -0.000 0.000 0.243 2114 A C -2.150 175.405 177.584 -0.048 0.000 1.076 2114 A CA -1.059 50.978 52.037 -0.000 0.000 0.773 2114 A CB -0.385 18.627 19.000 0.021 0.000 1.010 2114 A HN 0.601 nan 8.150 nan 0.000 0.493 2115 P HA 0.177 nan 4.420 nan 0.000 0.275 2115 P C -0.512 176.745 177.300 -0.072 0.000 1.228 2115 P CA -0.149 62.910 63.100 -0.068 0.000 0.786 2115 P CB 0.845 32.364 31.700 -0.302 0.000 0.927 2116 S N 0.921 116.615 115.700 -0.010 0.000 2.475 2116 S HA 0.316 4.786 4.470 -0.000 0.000 0.281 2116 S C 0.099 174.518 174.600 -0.301 0.000 1.198 2116 S CA -0.551 57.553 58.200 -0.161 0.000 1.063 2116 S CB 0.367 63.554 63.200 -0.021 0.000 0.972 2116 S HN 0.182 nan 8.310 nan 0.000 0.486 2117 V N 4.948 124.551 119.914 -0.517 0.000 2.398 2117 V HA 0.568 4.687 4.120 -0.000 0.000 0.286 2117 V C -0.813 174.874 176.094 -0.679 0.000 1.026 2117 V CA -0.530 61.527 62.300 -0.406 0.000 0.868 2117 V CB 0.568 32.231 31.823 -0.268 0.000 0.982 2117 V HN 0.747 nan 8.190 nan 0.000 0.443 2118 F N 4.355 124.251 119.950 -0.089 0.000 2.551 2118 F HA 0.679 5.206 4.527 -0.000 0.000 0.316 2118 F C -0.189 175.445 175.800 -0.275 0.000 1.089 2118 F CA -0.656 57.213 58.000 -0.217 0.000 0.915 2118 F CB 2.013 40.849 39.000 -0.275 0.000 1.186 2118 F HN 0.316 nan 8.300 nan 0.000 0.456 2119 I N 2.347 122.811 120.570 -0.176 0.000 2.569 2119 I HA 0.567 4.737 4.170 -0.000 0.000 0.296 2119 I C -1.717 174.219 176.117 -0.301 0.000 1.028 2119 I CA -0.690 60.570 61.300 -0.067 0.000 1.082 2119 I CB 1.370 39.480 38.000 0.183 0.000 1.264 2119 I HN 0.427 nan 8.210 nan 0.000 0.429 2120 F N 7.889 127.964 119.950 0.208 0.000 2.460 2120 F HA 0.527 5.054 4.527 -0.000 0.000 0.341 2120 F C -2.159 173.600 175.800 -0.067 0.000 1.130 2120 F CA -2.251 55.775 58.000 0.044 0.000 0.962 2120 F CB 1.167 40.192 39.000 0.041 0.000 1.171 2120 F HN 0.246 nan 8.300 nan 0.000 0.436 2121 P HA 0.183 nan 4.420 nan 0.000 0.274 2121 P C -2.591 174.577 177.300 -0.220 0.000 1.246 2121 P CA -1.420 61.331 63.100 -0.583 0.000 0.795 2121 P CB -0.034 30.961 31.700 -1.176 0.000 1.006 2122 P HA 0.009 nan 4.420 nan 0.000 0.269 2122 P C 0.049 177.247 177.300 -0.170 0.000 1.215 2122 P CA 0.185 63.146 63.100 -0.233 0.000 0.780 2122 P CB 0.152 31.598 31.700 -0.424 0.000 0.898 2123 S N 0.524 116.146 115.700 -0.130 0.000 2.592 2123 S HA 0.118 4.588 4.470 -0.000 0.000 0.271 2123 S C 0.789 175.339 174.600 -0.083 0.000 1.326 2123 S CA -0.392 57.753 58.200 -0.093 0.000 1.024 2123 S CB 0.448 63.600 63.200 -0.080 0.000 0.921 2123 S HN 0.287 nan 8.310 nan 0.000 0.527 2124 D N 0.966 121.333 120.400 -0.054 0.000 2.149 2124 D HA -0.126 4.513 4.640 -0.000 0.000 0.198 2124 D C 1.707 177.984 176.300 -0.039 0.000 0.990 2124 D CA 1.569 55.548 54.000 -0.036 0.000 0.839 2124 D CB -0.240 40.548 40.800 -0.019 0.000 0.948 2124 D HN 0.874 nan 8.370 nan 0.000 0.460 2125 E N 0.258 120.432 120.200 -0.044 0.000 2.051 2125 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 2125 E C 1.994 178.565 176.600 -0.049 0.000 0.991 2125 E CA 0.895 57.271 56.400 -0.041 0.000 0.799 2125 E CB 0.047 29.723 29.700 -0.041 0.000 0.748 2125 E HN 0.267 nan 8.360 nan 0.000 0.449 2126 Q N -0.099 119.660 119.800 -0.067 0.000 2.119 2126 Q HA -0.165 4.175 4.340 -0.000 0.000 0.201 2126 Q C 2.189 178.140 176.000 -0.082 0.000 0.972 2126 Q CA 0.787 56.543 55.803 -0.078 0.000 0.847 2126 Q CB 0.063 28.741 28.738 -0.100 0.000 0.903 2126 Q HN 0.250 nan 8.270 nan 0.000 0.433 2127 L N 1.305 122.474 121.223 -0.091 0.000 2.079 2127 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 2127 L C 2.317 179.167 176.870 -0.033 0.000 1.081 2127 L CA 1.803 56.599 54.840 -0.074 0.000 0.752 2127 L CB -0.821 41.206 42.059 -0.054 0.000 0.896 2127 L HN 0.166 nan 8.230 nan 0.000 0.433 2128 K N -0.313 120.070 120.400 -0.028 0.000 2.211 2128 K HA -0.084 4.236 4.320 -0.000 0.000 0.203 2128 K C 2.165 178.753 176.600 -0.019 0.000 1.050 2128 K CA 1.375 57.652 56.287 -0.017 0.000 0.945 2128 K CB -0.286 32.205 32.500 -0.015 0.000 0.732 2128 K HN 0.394 nan 8.250 nan 0.000 0.451 2129 S N -1.389 114.294 115.700 -0.029 0.000 2.522 2129 S HA 0.108 4.578 4.470 -0.000 0.000 0.227 2129 S C 1.366 175.952 174.600 -0.024 0.000 0.986 2129 S CA 0.612 58.796 58.200 -0.027 0.000 0.929 2129 S CB -0.227 62.953 63.200 -0.034 0.000 0.769 2129 S HN 0.537 nan 8.310 nan 0.000 0.529 2130 G N 0.236 109.021 108.800 -0.025 0.000 2.163 2130 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.213 2130 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.213 2130 G C 0.139 175.024 174.900 -0.024 0.000 0.991 2130 G CA 0.274 45.365 45.100 -0.016 0.000 0.653 2130 G HN 1.421 nan 8.290 nan 0.000 0.518 2131 T N -2.388 112.136 114.554 -0.051 0.000 2.896 2131 T HA 0.891 5.241 4.350 -0.000 0.000 0.297 2131 T C -0.638 173.975 174.700 -0.144 0.000 1.108 2131 T CA 0.370 62.428 62.100 -0.071 0.000 1.004 2131 T CB 2.175 71.008 68.868 -0.058 0.000 1.159 2131 T HN 1.866 nan 8.240 nan 0.000 0.499 2132 A N 1.911 124.617 122.820 -0.189 0.000 2.340 2132 A HA 0.701 5.021 4.320 -0.000 0.000 0.297 2132 A C -0.213 177.210 177.584 -0.268 0.000 1.195 2132 A CA -0.740 51.079 52.037 -0.362 0.000 0.769 2132 A CB 1.105 19.668 19.000 -0.729 0.000 1.163 2132 A HN 0.803 nan 8.150 nan 0.000 0.472 2133 S N 1.279 116.845 115.700 -0.224 0.000 2.429 2133 S HA 0.539 5.009 4.470 -0.000 0.000 0.302 2133 S C -0.175 174.350 174.600 -0.126 0.000 1.115 2133 S CA -0.474 57.634 58.200 -0.152 0.000 1.095 2133 S CB 1.257 64.398 63.200 -0.097 0.000 0.987 2133 S HN 0.586 nan 8.310 nan 0.000 0.474 2134 V N 4.034 123.883 119.914 -0.108 0.000 2.398 2134 V HA 0.479 4.599 4.120 -0.000 0.000 0.286 2134 V C -0.265 175.927 176.094 0.163 0.000 1.026 2134 V CA -0.702 61.625 62.300 0.045 0.000 0.868 2134 V CB 1.507 33.358 31.823 0.045 0.000 0.982 2134 V HN 0.644 nan 8.190 nan 0.000 0.443 2135 V N 3.940 124.080 119.914 0.378 0.000 2.417 2135 V HA 0.364 4.484 4.120 -0.000 0.000 0.291 2135 V C -0.128 176.338 176.094 0.620 0.000 1.024 2135 V CA -0.470 62.114 62.300 0.473 0.000 0.861 2135 V CB 1.712 33.751 31.823 0.359 0.000 0.985 2135 V HN 1.021 nan 8.190 nan 0.000 0.436 2136 c N 7.228 126.185 118.600 0.595 0.000 2.303 2136 c HA 0.774 5.343 4.570 -0.000 0.000 0.326 2136 c C -0.391 173.871 174.090 0.287 0.000 1.285 2136 c CA -0.595 55.931 56.329 0.328 0.000 1.675 2136 c CB 0.264 42.775 42.510 0.001 0.000 2.289 2136 c HN 0.826 nan 8.230 nan 0.000 0.512 2137 L N 7.089 128.486 121.223 0.290 0.000 2.313 2137 L HA 0.733 5.073 4.340 -0.000 0.000 0.283 2137 L C -1.175 175.850 176.870 0.258 0.000 1.013 2137 L CA -0.115 54.923 54.840 0.330 0.000 0.816 2137 L CB 1.255 43.598 42.059 0.474 0.000 1.236 2137 L HN 0.574 nan 8.230 nan 0.000 0.419 2138 L N 5.285 126.646 121.223 0.229 0.000 2.276 2138 L HA 0.506 4.845 4.340 -0.000 0.000 0.286 2138 L C -0.369 176.736 176.870 0.391 0.000 1.024 2138 L CA -0.017 54.934 54.840 0.186 0.000 0.826 2138 L CB 0.949 43.006 42.059 -0.003 0.000 1.211 2138 L HN 0.636 nan 8.230 nan 0.000 0.422 2139 N N 2.792 121.706 118.700 0.358 0.000 2.400 2139 N HA 0.375 5.115 4.740 -0.000 0.000 0.288 2139 N C -0.644 175.040 175.510 0.290 0.000 1.024 2139 N CA -0.269 52.984 53.050 0.339 0.000 0.894 2139 N CB 0.724 39.434 38.487 0.373 0.000 1.173 2139 N HN 0.382 nan 8.380 nan 0.000 0.487 2140 N N 1.593 120.395 118.700 0.170 0.000 2.681 2140 N HA -0.215 4.525 4.740 -0.000 0.000 0.259 2140 N C -1.437 174.149 175.510 0.126 0.000 1.066 2140 N CA 0.891 53.983 53.050 0.070 0.000 0.717 2140 N CB -1.585 36.948 38.487 0.075 0.000 0.885 2140 N HN 0.487 nan 8.380 nan 0.000 0.547 2141 F N -1.543 118.446 119.950 0.065 0.000 2.598 2141 F HA 0.843 5.370 4.527 -0.000 0.000 0.327 2141 F C -0.405 175.541 175.800 0.244 0.000 1.057 2141 F CA -1.395 56.618 58.000 0.023 0.000 0.957 2141 F CB 1.419 40.254 39.000 -0.276 0.000 1.278 2141 F HN 0.038 nan 8.300 nan 0.000 0.484 2142 Y N 2.154 122.677 120.300 0.372 0.000 2.482 2142 Y HA 0.535 5.085 4.550 -0.000 0.000 0.334 2142 Y C -2.939 173.257 175.900 0.492 0.000 1.091 2142 Y CA -2.286 56.047 58.100 0.389 0.000 1.027 2142 Y CB 2.530 41.107 38.460 0.194 0.000 1.306 2142 Y HN 0.517 nan 8.280 nan 0.000 0.446 2143 P HA 0.218 nan 4.420 nan 0.000 0.289 2143 P C 0.103 177.337 177.300 -0.110 0.000 1.299 2143 P CA -0.145 62.433 63.100 -0.870 0.000 0.766 2143 P CB 1.182 32.485 31.700 -0.662 0.000 1.226 2144 R N -0.434 119.847 120.500 -0.365 0.000 2.120 2144 R HA -0.100 4.239 4.340 -0.000 0.000 0.234 2144 R C 0.091 176.426 176.300 0.058 0.000 1.123 2144 R CA 1.072 56.950 56.100 -0.370 0.000 0.975 2144 R CB -0.335 29.419 30.300 -0.910 0.000 0.866 2144 R HN 0.458 nan 8.270 nan 0.000 0.446 2145 E N 0.321 120.498 120.200 -0.038 0.000 2.415 2145 E HA 0.195 4.545 4.350 -0.000 0.000 0.260 2145 E C -1.036 175.572 176.600 0.013 0.000 1.016 2145 E CA 0.545 56.925 56.400 -0.033 0.000 0.924 2145 E CB 1.354 30.992 29.700 -0.104 0.000 0.961 2145 E HN 0.374 nan 8.360 nan 0.000 0.459 2146 A N 3.604 126.426 122.820 0.002 0.000 2.574 2146 A HA 0.572 4.892 4.320 -0.000 0.000 0.297 2146 A C -1.083 176.460 177.584 -0.069 0.000 1.062 2146 A CA -0.870 51.136 52.037 -0.051 0.000 0.686 2146 A CB 1.424 20.285 19.000 -0.231 0.000 1.285 2146 A HN 0.414 nan 8.150 nan 0.000 0.403 2147 K N 1.526 121.874 120.400 -0.086 0.000 2.274 2147 K HA 0.687 5.007 4.320 -0.000 0.000 0.262 2147 K C -1.591 174.945 176.600 -0.106 0.000 0.961 2147 K CA -0.417 55.825 56.287 -0.075 0.000 0.833 2147 K CB 1.615 34.076 32.500 -0.065 0.000 1.102 2147 K HN 0.493 nan 8.250 nan 0.000 0.436 2148 V N 4.509 124.365 119.914 -0.096 0.000 2.487 2148 V HA 0.329 4.449 4.120 -0.000 0.000 0.298 2148 V C -0.761 175.243 176.094 -0.151 0.000 1.028 2148 V CA -0.848 61.356 62.300 -0.161 0.000 0.860 2148 V CB 1.601 33.328 31.823 -0.160 0.000 0.991 2148 V HN 0.799 nan 8.190 nan 0.000 0.427 2149 Q N 2.868 122.538 119.800 -0.218 0.000 2.353 2149 Q HA 0.471 4.811 4.340 -0.000 0.000 0.268 2149 Q C -1.636 174.216 176.000 -0.248 0.000 1.045 2149 Q CA -0.555 55.164 55.803 -0.139 0.000 0.811 2149 Q CB 2.977 31.669 28.738 -0.077 0.000 1.305 2149 Q HN 0.719 nan 8.270 nan 0.000 0.447 2150 W N 2.138 123.436 121.300 -0.002 0.000 2.433 2150 W HA 0.390 5.050 4.660 -0.000 0.000 0.315 2150 W C -0.060 176.433 176.519 -0.043 0.000 1.087 2150 W CA -0.432 56.911 57.345 -0.002 0.000 1.205 2150 W CB 1.176 30.654 29.460 0.031 0.000 1.288 2150 W HN 0.179 nan 8.180 nan 0.000 0.504 2151 K N 2.732 123.230 120.400 0.164 0.000 2.376 2151 K HA 0.577 4.896 4.320 -0.000 0.000 0.257 2151 K C -1.299 175.262 176.600 -0.064 0.000 0.939 2151 K CA -1.030 55.269 56.287 0.019 0.000 0.809 2151 K CB 2.446 34.922 32.500 -0.040 0.000 1.121 2151 K HN 0.138 nan 8.250 nan 0.000 0.425 2152 V N 3.574 123.370 119.914 -0.198 0.000 2.326 2152 V HA 0.103 4.222 4.120 -0.000 0.000 0.281 2152 V C -0.467 175.368 176.094 -0.433 0.000 1.015 2152 V CA -0.543 61.480 62.300 -0.461 0.000 0.823 2152 V CB 0.909 32.370 31.823 -0.603 0.000 1.009 2152 V HN 0.869 nan 8.190 nan 0.000 0.436 2153 D N 4.217 124.407 120.400 -0.349 0.000 2.835 2153 D HA -0.195 4.445 4.640 -0.000 0.000 0.230 2153 D C 1.006 177.212 176.300 -0.157 0.000 1.130 2153 D CA 1.360 55.228 54.000 -0.220 0.000 0.738 2153 D CB -1.032 39.651 40.800 -0.194 0.000 1.090 2153 D HN 0.906 nan 8.370 nan 0.000 0.433 2154 N N -2.203 116.413 118.700 -0.140 0.000 2.965 2154 N HA -0.241 4.499 4.740 -0.000 0.000 0.232 2154 N C -0.186 175.269 175.510 -0.092 0.000 0.913 2154 N CA 1.575 54.567 53.050 -0.097 0.000 0.981 2154 N CB -1.044 37.399 38.487 -0.075 0.000 1.077 2154 N HN 0.610 nan 8.380 nan 0.000 0.589 2155 A N 1.018 123.763 122.820 -0.125 0.000 2.302 2155 A HA 0.456 4.775 4.320 -0.000 0.000 0.295 2155 A C 0.384 177.921 177.584 -0.078 0.000 1.235 2155 A CA -0.446 51.526 52.037 -0.108 0.000 0.876 2155 A CB 0.381 19.290 19.000 -0.151 0.000 1.133 2155 A HN 0.360 nan 8.150 nan 0.000 0.533 2156 L N 3.269 124.467 121.223 -0.042 0.000 2.462 2156 L HA 0.128 4.468 4.340 -0.000 0.000 0.272 2156 L C -0.364 176.512 176.870 0.009 0.000 1.166 2156 L CA 0.466 55.301 54.840 -0.008 0.000 0.880 2156 L CB 0.587 42.642 42.059 -0.006 0.000 1.142 2156 L HN 0.685 nan 8.230 nan 0.000 0.473 2157 Q N 3.745 123.578 119.800 0.055 0.000 2.235 2157 Q HA 0.443 4.783 4.340 -0.000 0.000 0.250 2157 Q C -0.393 175.655 176.000 0.080 0.000 0.909 2157 Q CA -0.311 55.531 55.803 0.065 0.000 0.910 2157 Q CB 1.956 30.760 28.738 0.110 0.000 1.223 2157 Q HN 0.741 nan 8.270 nan 0.000 0.432 2158 S N -1.453 114.279 115.700 0.054 0.000 2.536 2158 S HA 0.663 5.133 4.470 -0.000 0.000 0.271 2158 S C 0.402 175.027 174.600 0.041 0.000 1.134 2158 S CA -0.010 58.223 58.200 0.055 0.000 0.897 2158 S CB 1.741 64.966 63.200 0.040 0.000 1.094 2158 S HN 0.923 nan 8.310 nan 0.000 0.473 2159 G N 2.489 111.315 108.800 0.044 0.000 2.176 2159 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.253 2159 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.253 2159 G C 0.117 175.030 174.900 0.022 0.000 0.979 2159 G CA 0.389 45.508 45.100 0.032 0.000 0.641 2159 G HN 1.515 nan 8.290 nan 0.000 0.530 2160 N N -0.078 118.630 118.700 0.015 0.000 2.291 2160 N HA 0.370 5.109 4.740 -0.000 0.000 0.244 2160 N C 0.207 175.685 175.510 -0.053 0.000 1.216 2160 N CA 0.603 53.643 53.050 -0.016 0.000 0.879 2160 N CB 0.266 38.738 38.487 -0.025 0.000 1.167 2160 N HN 0.903 nan 8.380 nan 0.000 0.515 2161 S N -0.972 114.726 115.700 -0.004 0.000 2.599 2161 S HA 0.642 5.112 4.470 -0.000 0.000 0.287 2161 S C -0.965 173.679 174.600 0.073 0.000 1.105 2161 S CA -0.742 57.466 58.200 0.013 0.000 0.899 2161 S CB 2.418 65.678 63.200 0.100 0.000 1.100 2161 S HN 0.116 nan 8.310 nan 0.000 0.482 2162 Q N 0.257 120.114 119.800 0.094 0.000 2.359 2162 Q HA 0.466 4.806 4.340 -0.000 0.000 0.274 2162 Q C -1.370 174.709 176.000 0.132 0.000 1.074 2162 Q CA -0.570 55.291 55.803 0.096 0.000 0.810 2162 Q CB 2.790 31.566 28.738 0.063 0.000 1.342 2162 Q HN 0.747 nan 8.270 nan 0.000 0.427 2163 E N 0.655 120.928 120.200 0.121 0.000 2.212 2163 E HA 0.587 4.937 4.350 -0.000 0.000 0.270 2163 E C -1.158 175.506 176.600 0.108 0.000 0.956 2163 E CA -0.485 55.993 56.400 0.131 0.000 0.825 2163 E CB 2.250 32.023 29.700 0.121 0.000 1.167 2163 E HN 0.307 nan 8.360 nan 0.000 0.400 2164 S N 1.348 117.119 115.700 0.119 0.000 2.549 2164 S HA 0.561 5.030 4.470 -0.000 0.000 0.280 2164 S C -1.701 172.973 174.600 0.124 0.000 1.109 2164 S CA -0.670 57.592 58.200 0.104 0.000 0.905 2164 S CB 1.778 65.032 63.200 0.091 0.000 1.081 2164 S HN 0.243 nan 8.310 nan 0.000 0.477 2165 V N 3.988 123.970 119.914 0.114 0.000 2.709 2165 V HA 0.741 4.860 4.120 -0.000 0.000 0.308 2165 V C 0.182 176.352 176.094 0.126 0.000 1.062 2165 V CA -0.215 62.165 62.300 0.134 0.000 0.901 2165 V CB 2.046 33.940 31.823 0.118 0.000 1.003 2165 V HN 1.157 nan 8.190 nan 0.000 0.425 2166 T N 3.101 117.737 114.554 0.136 0.000 2.828 2166 T HA 0.430 4.780 4.350 -0.000 0.000 0.290 2166 T C 0.098 174.896 174.700 0.164 0.000 1.019 2166 T CA -0.551 61.617 62.100 0.113 0.000 1.031 2166 T CB 0.701 69.609 68.868 0.066 0.000 1.001 2166 T HN 0.700 nan 8.240 nan 0.000 0.531 2167 E N 0.870 121.131 120.200 0.102 0.000 2.408 2167 E HA 0.032 4.382 4.350 -0.000 0.000 0.259 2167 E C 0.283 176.865 176.600 -0.030 0.000 1.110 2167 E CA -0.163 56.296 56.400 0.098 0.000 0.929 2167 E CB 0.419 30.151 29.700 0.053 0.000 0.971 2167 E HN 0.748 nan 8.360 nan 0.000 0.438 2168 Q N 1.816 121.526 119.800 -0.149 0.000 2.286 2168 Q HA -0.105 4.235 4.340 -0.000 0.000 0.290 2168 Q C -0.069 175.737 176.000 -0.323 0.000 1.049 2168 Q CA 0.174 55.624 55.803 -0.587 0.000 0.923 2168 Q CB 0.514 28.942 28.738 -0.516 0.000 1.183 2168 Q HN 0.342 nan 8.270 nan 0.000 0.383 2169 D N 1.947 122.143 120.400 -0.341 0.000 2.458 2169 D HA -0.061 4.579 4.640 -0.000 0.000 0.243 2169 D C 0.574 176.772 176.300 -0.169 0.000 1.146 2169 D CA 0.452 54.333 54.000 -0.198 0.000 0.877 2169 D CB 0.997 41.694 40.800 -0.173 0.000 1.176 2169 D HN 0.723 nan 8.370 nan 0.000 0.461 2170 S N 3.647 119.282 115.700 -0.109 0.000 2.522 2170 S HA -0.047 4.423 4.470 -0.000 0.000 0.227 2170 S C 1.281 175.830 174.600 -0.086 0.000 0.986 2170 S CA 0.403 58.551 58.200 -0.087 0.000 0.929 2170 S CB 0.310 63.483 63.200 -0.045 0.000 0.769 2170 S HN 0.403 nan 8.310 nan 0.000 0.529 2171 K N 1.436 121.784 120.400 -0.087 0.000 2.240 2171 K HA 0.099 4.419 4.320 -0.000 0.000 0.202 2171 K C 0.913 177.459 176.600 -0.091 0.000 1.053 2171 K CA 1.434 57.677 56.287 -0.073 0.000 0.973 2171 K CB -0.197 32.272 32.500 -0.053 0.000 0.924 2171 K HN 0.644 nan 8.250 nan 0.000 0.477 2172 D N -1.284 119.051 120.400 -0.107 0.000 2.469 2172 D HA 0.095 4.735 4.640 -0.000 0.000 0.213 2172 D C -0.080 176.122 176.300 -0.163 0.000 1.135 2172 D CA -0.021 53.912 54.000 -0.112 0.000 0.834 2172 D CB 0.562 41.316 40.800 -0.076 0.000 1.009 2172 D HN -0.131 nan 8.370 nan 0.000 0.507 2173 S N -0.853 114.720 115.700 -0.212 0.000 3.382 2173 S HA -0.183 4.287 4.470 -0.000 0.000 0.293 2173 S C 0.584 175.010 174.600 -0.291 0.000 1.262 2173 S CA 1.094 59.120 58.200 -0.291 0.000 0.969 2173 S CB -2.530 60.470 63.200 -0.333 0.000 1.136 2173 S HN 0.856 nan 8.310 nan 0.000 0.635 2174 T N -1.159 113.245 114.554 -0.250 0.000 2.912 2174 T HA 0.737 5.087 4.350 -0.000 0.000 0.280 2174 T C -0.245 174.169 174.700 -0.476 0.000 0.989 2174 T CA -0.552 61.422 62.100 -0.210 0.000 0.995 2174 T CB 0.966 69.773 68.868 -0.101 0.000 1.077 2174 T HN 0.177 nan 8.240 nan 0.000 0.531 2175 Y N -0.693 119.381 120.300 -0.376 0.000 2.549 2175 Y HA 0.655 5.205 4.550 -0.000 0.000 0.339 2175 Y C 0.573 176.048 175.900 -0.708 0.000 1.053 2175 Y CA -0.857 56.931 58.100 -0.519 0.000 1.105 2175 Y CB 2.514 40.589 38.460 -0.640 0.000 1.258 2175 Y HN 0.754 nan 8.280 nan 0.000 0.478 2176 S N 1.618 117.222 115.700 -0.160 0.000 2.599 2176 S HA 0.751 5.221 4.470 -0.000 0.000 0.287 2176 S C -1.739 173.005 174.600 0.240 0.000 1.105 2176 S CA -0.785 57.453 58.200 0.063 0.000 0.899 2176 S CB 1.939 65.202 63.200 0.105 0.000 1.100 2176 S HN 0.563 nan 8.310 nan 0.000 0.482 2177 L N 2.049 123.519 121.223 0.411 0.000 2.445 2177 L HA 0.749 5.089 4.340 -0.000 0.000 0.262 2177 L C -0.923 176.100 176.870 0.256 0.000 0.974 2177 L CA -0.255 54.785 54.840 0.335 0.000 0.822 2177 L CB 2.026 44.334 42.059 0.414 0.000 1.339 2177 L HN 0.790 nan 8.230 nan 0.000 0.409 2178 S N 1.940 117.765 115.700 0.209 0.000 2.503 2178 S HA 0.740 5.210 4.470 -0.000 0.000 0.301 2178 S C -0.721 174.009 174.600 0.217 0.000 1.087 2178 S CA -0.605 57.724 58.200 0.213 0.000 1.042 2178 S CB 1.825 65.138 63.200 0.187 0.000 1.043 2178 S HN 0.634 nan 8.310 nan 0.000 0.489 2179 S N 1.633 117.500 115.700 0.278 0.000 2.561 2179 S HA 0.653 5.122 4.470 -0.000 0.000 0.303 2179 S C -0.981 173.921 174.600 0.503 0.000 1.110 2179 S CA -0.456 57.966 58.200 0.371 0.000 1.034 2179 S CB 0.990 64.424 63.200 0.390 0.000 1.010 2179 S HN 0.811 nan 8.310 nan 0.000 0.482 2180 T N 5.314 120.060 114.554 0.319 0.000 2.786 2180 T HA 0.433 4.782 4.350 -0.000 0.000 0.283 2180 T C -0.779 173.876 174.700 -0.076 0.000 0.992 2180 T CA -0.395 61.798 62.100 0.154 0.000 0.954 2180 T CB 0.957 69.877 68.868 0.086 0.000 0.934 2180 T HN 0.537 nan 8.240 nan 0.000 0.440 2181 L N 4.257 125.225 121.223 -0.426 0.000 2.275 2181 L HA 0.595 4.934 4.340 -0.000 0.000 0.288 2181 L C -0.255 176.424 176.870 -0.319 0.000 1.046 2181 L CA 0.269 54.720 54.840 -0.648 0.000 0.805 2181 L CB 0.966 42.179 42.059 -1.410 0.000 1.193 2181 L HN 0.598 nan 8.230 nan 0.000 0.426 2182 T N 6.706 121.144 114.554 -0.193 0.000 2.812 2182 T HA 0.733 5.083 4.350 -0.000 0.000 0.282 2182 T C -0.601 174.062 174.700 -0.062 0.000 0.990 2182 T CA -0.443 61.589 62.100 -0.114 0.000 0.960 2182 T CB 0.993 69.816 68.868 -0.075 0.000 0.948 2182 T HN 0.541 nan 8.240 nan 0.000 0.438 2183 L N 0.375 121.579 121.223 -0.031 0.000 2.359 2183 L HA 0.801 5.141 4.340 -0.000 0.000 0.256 2183 L C 0.397 177.282 176.870 0.025 0.000 1.026 2183 L CA -1.460 53.400 54.840 0.033 0.000 0.828 2183 L CB 1.613 43.750 42.059 0.129 0.000 1.406 2183 L HN 0.622 nan 8.230 nan 0.000 0.413 2184 S N -0.745 114.982 115.700 0.046 0.000 2.589 2184 S HA 0.113 4.583 4.470 -0.000 0.000 0.265 2184 S C 0.808 175.451 174.600 0.073 0.000 1.342 2184 S CA -0.266 57.957 58.200 0.038 0.000 1.005 2184 S CB 1.057 64.280 63.200 0.038 0.000 0.909 2184 S HN 0.860 nan 8.310 nan 0.000 0.555 2185 K N 0.850 121.281 120.400 0.052 0.000 2.097 2185 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 2185 K C 2.193 178.873 176.600 0.134 0.000 1.049 2185 K CA 1.293 57.638 56.287 0.095 0.000 0.933 2185 K CB -0.822 31.709 32.500 0.052 0.000 0.717 2185 K HN 0.785 nan 8.250 nan 0.000 0.442 2186 A N 1.456 124.325 122.820 0.081 0.000 1.902 2186 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 2186 A C 1.616 179.232 177.584 0.054 0.000 1.181 2186 A CA 1.942 54.012 52.037 0.056 0.000 0.623 2186 A CB -0.420 18.600 19.000 0.032 0.000 0.818 2186 A HN 0.347 nan 8.150 nan 0.000 0.443 2187 D N -1.873 118.580 120.400 0.089 0.000 2.123 2187 D HA -0.103 4.537 4.640 -0.000 0.000 0.200 2187 D C 1.666 178.076 176.300 0.182 0.000 0.976 2187 D CA 1.257 55.319 54.000 0.102 0.000 0.831 2187 D CB -0.482 40.403 40.800 0.142 0.000 0.974 2187 D HN 0.552 nan 8.370 nan 0.000 0.469 2188 Y N 1.897 122.269 120.300 0.120 0.000 2.165 2188 Y HA -0.175 4.374 4.550 -0.000 0.000 0.286 2188 Y C 1.534 177.539 175.900 0.174 0.000 1.155 2188 Y CA 1.594 59.804 58.100 0.183 0.000 1.164 2188 Y CB -0.042 38.446 38.460 0.046 0.000 0.978 2188 Y HN -0.009 nan 8.280 nan 0.000 0.513 2189 E N -0.317 119.908 120.200 0.041 0.000 2.494 2189 E HA -0.060 4.290 4.350 -0.000 0.000 0.193 2189 E C 1.457 177.992 176.600 -0.109 0.000 1.074 2189 E CA 0.058 56.419 56.400 -0.064 0.000 0.867 2189 E CB 0.071 29.785 29.700 0.024 0.000 0.924 2189 E HN 0.371 nan 8.360 nan 0.000 0.502 2190 K N 0.266 120.550 120.400 -0.192 0.000 2.374 2190 K HA 0.037 4.357 4.320 -0.000 0.000 0.196 2190 K C -0.015 176.210 176.600 -0.625 0.000 1.023 2190 K CA 0.262 56.310 56.287 -0.398 0.000 1.103 2190 K CB 0.430 32.631 32.500 -0.498 0.000 0.848 2190 K HN 0.066 nan 8.250 nan 0.000 0.528 2191 H N -1.380 117.674 119.070 -0.027 0.000 2.949 2191 H HA 0.190 4.746 4.556 -0.000 0.000 0.356 2191 H C -0.046 175.250 175.328 -0.053 0.000 1.212 2191 H CA -0.660 55.337 56.048 -0.084 0.000 1.136 2191 H CB 1.933 31.574 29.762 -0.202 0.000 1.869 2191 H HN -0.190 nan 8.280 nan 0.000 0.556 2192 K N 0.462 120.882 120.400 0.033 0.000 2.324 2192 K HA 0.162 4.482 4.320 -0.000 0.000 0.222 2192 K C 0.048 176.659 176.600 0.019 0.000 1.107 2192 K CA 0.311 56.616 56.287 0.030 0.000 0.873 2192 K CB 0.617 33.119 32.500 0.003 0.000 1.270 2192 K HN 0.165 nan 8.250 nan 0.000 0.456 2193 V N 2.431 122.269 119.914 -0.128 0.000 2.432 2193 V HA 0.291 4.411 4.120 -0.000 0.000 0.275 2193 V C -1.632 174.240 176.094 -0.371 0.000 1.043 2193 V CA -0.509 61.691 62.300 -0.165 0.000 0.925 2193 V CB 0.430 32.180 31.823 -0.122 0.000 0.985 2193 V HN 0.232 nan 8.190 nan 0.000 0.466 2194 Y N 5.358 125.385 120.300 -0.455 0.000 2.334 2194 Y HA 0.764 5.314 4.550 -0.000 0.000 0.336 2194 Y C 0.383 176.151 175.900 -0.220 0.000 0.960 2194 Y CA -0.215 57.664 58.100 -0.369 0.000 1.164 2194 Y CB 1.954 40.053 38.460 -0.603 0.000 1.155 2194 Y HN 0.868 nan 8.280 nan 0.000 0.478 2195 A N 2.367 125.239 122.820 0.088 0.000 2.393 2195 A HA 0.722 5.042 4.320 -0.000 0.000 0.306 2195 A C -0.905 176.646 177.584 -0.054 0.000 1.050 2195 A CA -0.778 51.272 52.037 0.021 0.000 0.724 2195 A CB 0.400 19.367 19.000 -0.055 0.000 1.248 2195 A HN 0.916 nan 8.150 nan 0.000 0.424 2196 c N 1.063 119.482 118.600 -0.302 0.000 2.351 2196 c HA 0.830 5.400 4.570 -0.000 0.000 0.326 2196 c C -0.203 173.656 174.090 -0.385 0.000 1.272 2196 c CA -0.669 55.254 56.329 -0.677 0.000 1.650 2196 c CB 0.406 42.201 42.510 -1.191 0.000 2.257 2196 c HN 0.940 nan 8.230 nan 0.000 0.505 2197 E N 2.437 122.432 120.200 -0.342 0.000 2.145 2197 E HA 0.601 4.951 4.350 -0.000 0.000 0.270 2197 E C -1.289 175.179 176.600 -0.219 0.000 0.906 2197 E CA -0.413 55.853 56.400 -0.222 0.000 0.761 2197 E CB 1.670 31.276 29.700 -0.158 0.000 1.116 2197 E HN 0.732 nan 8.360 nan 0.000 0.408 2198 V N 4.028 123.829 119.914 -0.188 0.000 2.417 2198 V HA 0.338 4.458 4.120 -0.000 0.000 0.291 2198 V C -0.140 175.876 176.094 -0.129 0.000 1.024 2198 V CA -0.543 61.649 62.300 -0.180 0.000 0.861 2198 V CB 1.829 33.529 31.823 -0.205 0.000 0.985 2198 V HN 0.720 nan 8.190 nan 0.000 0.436 2199 T N 4.851 119.339 114.554 -0.109 0.000 2.807 2199 T HA 0.590 4.940 4.350 -0.000 0.000 0.279 2199 T C -0.859 173.822 174.700 -0.032 0.000 0.993 2199 T CA -0.321 61.737 62.100 -0.070 0.000 0.970 2199 T CB 0.679 69.504 68.868 -0.071 0.000 0.950 2199 T HN 0.789 nan 8.240 nan 0.000 0.441 2200 H N 1.502 120.493 119.070 -0.132 0.000 3.068 2200 H HA 0.178 4.734 4.556 -0.000 0.000 0.342 2200 H C 0.398 175.683 175.328 -0.072 0.000 1.284 2200 H CA -0.431 55.538 56.048 -0.132 0.000 1.181 2200 H CB 1.972 31.614 29.762 -0.199 0.000 1.898 2200 H HN 0.680 nan 8.280 nan 0.000 0.540 2201 Q N 2.178 121.662 119.800 -0.526 0.000 2.234 2201 Q HA -0.073 4.267 4.340 -0.000 0.000 0.206 2201 Q C 1.379 177.381 176.000 0.002 0.000 0.980 2201 Q CA 1.926 57.588 55.803 -0.235 0.000 0.869 2201 Q CB -0.187 28.380 28.738 -0.285 0.000 0.912 2201 Q HN 0.800 nan 8.270 nan 0.000 0.436 2202 G N 0.111 109.070 108.800 0.266 0.000 2.650 2202 G HA2 0.063 4.023 3.960 -0.000 0.000 0.214 2202 G HA3 0.063 4.023 3.960 -0.000 0.000 0.214 2202 G C 0.293 175.272 174.900 0.131 0.000 1.136 2202 G CA -0.071 45.180 45.100 0.251 0.000 0.789 2202 G HN 0.184 nan 8.290 nan 0.000 0.536 2203 L N 0.663 121.948 121.223 0.103 0.000 2.296 2203 L HA 0.299 4.639 4.340 -0.000 0.000 0.286 2203 L C 1.291 178.167 176.870 0.010 0.000 1.023 2203 L CA -0.654 54.206 54.840 0.034 0.000 0.812 2203 L CB 2.039 44.103 42.059 0.009 0.000 1.223 2203 L HN -0.055 nan 8.230 nan 0.000 0.421 2204 S N 0.635 116.335 115.700 0.000 0.000 2.382 2204 S HA -0.048 4.422 4.470 -0.000 0.000 0.228 2204 S C 0.542 175.132 174.600 -0.017 0.000 1.027 2204 S CA 0.856 59.052 58.200 -0.007 0.000 0.991 2204 S CB 0.054 63.249 63.200 -0.007 0.000 0.823 2204 S HN 0.744 nan 8.310 nan 0.000 0.469 2205 S N 0.670 116.356 115.700 -0.023 0.000 2.569 2205 S HA 0.539 5.009 4.470 -0.000 0.000 0.280 2205 S C -3.052 171.523 174.600 -0.041 0.000 1.111 2205 S CA -1.491 56.691 58.200 -0.031 0.000 0.887 2205 S CB 1.352 64.533 63.200 -0.031 0.000 1.095 2205 S HN -0.053 nan 8.310 nan 0.000 0.476 2206 P HA 0.114 nan 4.420 nan 0.000 0.263 2206 P C -1.056 176.199 177.300 -0.075 0.000 1.175 2206 P CA -0.110 62.951 63.100 -0.065 0.000 0.761 2206 P CB 0.278 31.937 31.700 -0.068 0.000 0.794 2207 V N 4.283 124.140 119.914 -0.095 0.000 2.407 2207 V HA 0.269 4.389 4.120 -0.000 0.000 0.278 2207 V C 0.315 176.334 176.094 -0.124 0.000 1.037 2207 V CA 0.092 62.328 62.300 -0.107 0.000 0.900 2207 V CB 1.512 33.261 31.823 -0.124 0.000 0.983 2207 V HN 0.532 nan 8.190 nan 0.000 0.459 2208 T N 6.086 120.575 114.554 -0.109 0.000 2.779 2208 T HA 0.501 4.851 4.350 -0.000 0.000 0.280 2208 T C -0.463 174.176 174.700 -0.101 0.000 0.987 2208 T CA -0.806 61.227 62.100 -0.113 0.000 0.966 2208 T CB 1.064 69.878 68.868 -0.091 0.000 0.933 2208 T HN 0.404 nan 8.240 nan 0.000 0.442 2209 K N 2.385 122.720 120.400 -0.108 0.000 2.270 2209 K HA 0.764 5.084 4.320 -0.000 0.000 0.255 2209 K C -0.368 176.226 176.600 -0.009 0.000 0.936 2209 K CA -0.704 55.544 56.287 -0.064 0.000 0.809 2209 K CB 2.140 34.588 32.500 -0.086 0.000 1.131 2209 K HN 0.815 nan 8.250 nan 0.000 0.427 2210 S N 1.070 116.798 115.700 0.046 0.000 2.625 2210 S HA 0.827 5.297 4.470 -0.000 0.000 0.271 2210 S C -1.001 173.714 174.600 0.193 0.000 1.161 2210 S CA -0.951 57.291 58.200 0.070 0.000 0.820 2210 S CB 1.206 64.398 63.200 -0.014 0.000 1.137 2210 S HN 0.499 nan 8.310 nan 0.000 0.470 2211 F N -0.749 119.287 119.950 0.143 0.000 2.631 2211 F HA 0.753 5.279 4.527 -0.000 0.000 0.308 2211 F C -1.324 174.575 175.800 0.164 0.000 1.097 2211 F CA -1.075 57.003 58.000 0.131 0.000 0.952 2211 F CB 1.034 40.113 39.000 0.131 0.000 1.307 2211 F HN 0.456 nan 8.300 nan 0.000 0.450 2212 N N 2.263 121.140 118.700 0.294 0.000 2.422 2212 N HA 0.214 4.954 4.740 -0.000 0.000 0.266 2212 N C -0.568 175.159 175.510 0.361 0.000 1.007 2212 N CA -0.550 52.626 53.050 0.210 0.000 0.941 2212 N CB 1.283 39.849 38.487 0.132 0.000 1.115 2212 N HN 0.578 nan 8.380 nan 0.000 0.492 2213 R N 1.852 122.548 120.500 0.328 0.000 2.504 2213 R HA 0.208 4.547 4.340 -0.000 0.000 0.291 2213 R C 0.581 176.981 176.300 0.167 0.000 0.974 2213 R CA 0.914 57.185 56.100 0.286 0.000 1.077 2213 R CB -0.579 29.735 30.300 0.023 0.000 0.926 2213 R HN 0.833 nan 8.270 nan 0.000 0.407 2214 G N 0.000 108.897 108.800 0.161 0.000 5.446 2214 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 2214 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2214 G CA 0.000 45.162 45.100 0.104 0.000 0.502 2214 G HN 0.000 nan 8.290 nan 0.000 0.925