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 2ny1_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 0.021 0.000 2.045 2001 D CA 0.000 54.008 54.000 0.014 0.000 0.868 2001 D CB 0.000 40.806 40.800 0.011 0.000 0.688 2002 I N 1.538 122.123 120.570 0.025 0.000 2.379 2002 I HA 0.176 4.346 4.170 -0.000 0.000 0.290 2002 I C 0.119 176.252 176.117 0.027 0.000 1.063 2002 I CA -0.468 60.848 61.300 0.026 0.000 1.351 2002 I CB 0.854 38.869 38.000 0.025 0.000 1.410 2002 I HN -0.238 nan 8.210 nan 0.000 0.505 2003 V N 7.671 127.605 119.914 0.032 0.000 2.407 2003 V HA 0.313 4.433 4.120 -0.000 0.000 0.278 2003 V C 0.392 176.511 176.094 0.041 0.000 1.037 2003 V CA -0.566 61.757 62.300 0.040 0.000 0.900 2003 V CB 1.320 33.168 31.823 0.042 0.000 0.983 2003 V HN 0.567 nan 8.190 nan 0.000 0.459 2004 M N 3.886 123.513 119.600 0.045 0.000 2.180 2004 M HA 0.430 4.909 4.480 -0.000 0.000 0.350 2004 M C -0.112 176.230 176.300 0.071 0.000 1.125 2004 M CA -0.105 55.221 55.300 0.042 0.000 1.031 2004 M CB 1.010 33.617 32.600 0.012 0.000 1.623 2004 M HN 0.535 nan 8.290 nan 0.000 0.451 2005 T N 3.812 118.411 114.554 0.075 0.000 2.792 2005 T HA 0.500 4.849 4.350 -0.000 0.000 0.280 2005 T C -0.147 174.616 174.700 0.106 0.000 0.990 2005 T CA -0.636 61.517 62.100 0.088 0.000 0.960 2005 T CB 1.563 70.478 68.868 0.078 0.000 0.939 2005 T HN 0.497 nan 8.240 nan 0.000 0.439 2006 Q N 1.714 121.586 119.800 0.120 0.000 2.274 2006 Q HA 0.690 5.030 4.340 -0.000 0.000 0.260 2006 Q C -0.457 175.623 176.000 0.133 0.000 0.974 2006 Q CA -0.870 55.024 55.803 0.151 0.000 0.876 2006 Q CB 1.891 30.735 28.738 0.177 0.000 1.297 2006 Q HN 0.766 nan 8.270 nan 0.000 0.446 2007 S N 1.218 117.003 115.700 0.143 0.000 2.541 2007 S HA 0.747 5.217 4.470 -0.000 0.000 0.280 2007 S C -2.749 171.914 174.600 0.104 0.000 1.112 2007 S CA -1.403 56.862 58.200 0.108 0.000 0.925 2007 S CB 2.093 65.347 63.200 0.089 0.000 1.067 2007 S HN 0.322 nan 8.310 nan 0.000 0.479 2008 P HA 0.448 nan 4.420 nan 0.000 0.282 2008 P C 0.783 178.130 177.300 0.078 0.000 1.287 2008 P CA -0.515 62.627 63.100 0.071 0.000 0.792 2008 P CB 0.669 32.403 31.700 0.057 0.000 1.163 2009 A N -0.172 122.689 122.820 0.068 0.000 1.898 2009 A HA 0.043 4.362 4.320 -0.000 0.000 0.216 2009 A C 0.864 178.490 177.584 0.070 0.000 1.181 2009 A CA 1.546 53.623 52.037 0.067 0.000 0.620 2009 A CB -1.155 17.878 19.000 0.056 0.000 0.819 2009 A HN 0.603 nan 8.150 nan 0.000 0.442 2010 T N -0.351 114.244 114.554 0.068 0.000 2.848 2010 T HA 0.551 4.901 4.350 -0.000 0.000 0.285 2010 T C -1.333 173.418 174.700 0.086 0.000 0.995 2010 T CA -0.329 61.821 62.100 0.082 0.000 0.970 2010 T CB 1.698 70.606 68.868 0.068 0.000 0.976 2010 T HN 0.168 nan 8.240 nan 0.000 0.441 2011 L N 2.684 123.971 121.223 0.108 0.000 2.356 2011 L HA 0.670 5.010 4.340 -0.000 0.000 0.277 2011 L C -0.536 176.424 176.870 0.149 0.000 0.996 2011 L CA -0.172 54.729 54.840 0.101 0.000 0.822 2011 L CB 1.904 44.003 42.059 0.068 0.000 1.256 2011 L HN 0.597 nan 8.230 nan 0.000 0.413 2012 S N 3.851 119.638 115.700 0.146 0.000 2.429 2012 S HA 0.765 5.235 4.470 -0.000 0.000 0.302 2012 S C -0.687 174.016 174.600 0.172 0.000 1.115 2012 S CA -0.520 57.794 58.200 0.191 0.000 1.095 2012 S CB 1.214 64.535 63.200 0.202 0.000 0.987 2012 S HN 0.398 nan 8.310 nan 0.000 0.474 2013 V N 2.389 122.444 119.914 0.235 0.000 2.656 2013 V HA 0.475 4.595 4.120 -0.000 0.000 0.307 2013 V C 0.258 176.482 176.094 0.216 0.000 1.051 2013 V CA -0.869 61.552 62.300 0.201 0.000 0.893 2013 V CB 2.099 34.023 31.823 0.169 0.000 0.999 2013 V HN 0.781 nan 8.190 nan 0.000 0.426 2014 S N 4.799 120.571 115.700 0.120 0.000 2.549 2014 S HA 0.371 4.841 4.470 -0.000 0.000 0.279 2014 S C -2.375 172.305 174.600 0.134 0.000 1.321 2014 S CA -0.949 57.298 58.200 0.078 0.000 1.054 2014 S CB 0.788 64.008 63.200 0.033 0.000 0.899 2014 S HN 0.585 nan 8.310 nan 0.000 0.497 2015 P HA 0.149 nan 4.420 nan 0.000 0.261 2015 P C 0.801 178.157 177.300 0.093 0.000 1.173 2015 P CA 1.201 64.412 63.100 0.184 0.000 0.760 2015 P CB 0.158 31.912 31.700 0.090 0.000 0.783 2016 G N 1.454 110.297 108.800 0.070 0.000 2.176 2016 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.253 2016 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.253 2016 G C 0.115 175.004 174.900 -0.018 0.000 0.979 2016 G CA -0.214 44.892 45.100 0.009 0.000 0.641 2016 G HN 0.547 nan 8.290 nan 0.000 0.530 2017 E N -0.395 119.799 120.200 -0.010 0.000 2.267 2017 E HA 0.519 4.869 4.350 -0.000 0.000 0.258 2017 E C 0.477 177.033 176.600 -0.074 0.000 1.074 2017 E CA -1.023 55.359 56.400 -0.030 0.000 0.915 2017 E CB 1.197 30.895 29.700 -0.004 0.000 1.186 2017 E HN 0.291 nan 8.360 nan 0.000 0.439 2018 R N 0.244 120.697 120.500 -0.079 0.000 2.490 2018 R HA 0.418 4.757 4.340 -0.000 0.000 0.280 2018 R C -1.260 174.968 176.300 -0.120 0.000 1.077 2018 R CA -0.027 56.003 56.100 -0.116 0.000 1.065 2018 R CB 0.677 30.918 30.300 -0.099 0.000 1.003 2018 R HN 0.471 nan 8.270 nan 0.000 0.470 2019 A N 2.879 125.593 122.820 -0.177 0.000 2.355 2019 A HA 0.510 4.829 4.320 -0.000 0.000 0.317 2019 A C -1.090 176.371 177.584 -0.204 0.000 1.094 2019 A CA -0.621 51.309 52.037 -0.178 0.000 0.764 2019 A CB 2.022 20.885 19.000 -0.229 0.000 1.230 2019 A HN 0.702 nan 8.150 nan 0.000 0.448 2020 T N 3.157 117.618 114.554 -0.155 0.000 2.809 2020 T HA 0.563 4.913 4.350 -0.000 0.000 0.284 2020 T C -0.537 174.082 174.700 -0.135 0.000 0.992 2020 T CA -0.180 61.827 62.100 -0.155 0.000 0.957 2020 T CB 0.523 69.334 68.868 -0.096 0.000 0.942 2020 T HN 0.478 nan 8.240 nan 0.000 0.439 2021 L N 2.238 123.344 121.223 -0.195 0.000 2.334 2021 L HA 0.744 5.084 4.340 -0.000 0.000 0.276 2021 L C 0.336 177.236 176.870 0.049 0.000 1.014 2021 L CA -0.899 53.878 54.840 -0.105 0.000 0.815 2021 L CB 1.914 43.840 42.059 -0.222 0.000 1.268 2021 L HN 0.552 nan 8.230 nan 0.000 0.428 2022 S N 1.332 117.152 115.700 0.201 0.000 2.537 2022 S HA 0.615 5.084 4.470 -0.000 0.000 0.301 2022 S C -1.047 173.801 174.600 0.414 0.000 1.092 2022 S CA -0.492 57.882 58.200 0.291 0.000 1.048 2022 S CB 1.614 64.914 63.200 0.166 0.000 1.053 2022 S HN 0.745 nan 8.310 nan 0.000 0.501 2023 c N 5.103 123.959 118.600 0.427 0.000 2.535 2023 c HA 0.744 5.314 4.570 -0.000 0.000 0.319 2023 c C -0.876 173.371 174.090 0.263 0.000 1.171 2023 c CA -0.523 55.966 56.329 0.267 0.000 1.394 2023 c CB 0.451 42.968 42.510 0.013 0.000 1.990 2023 c HN 1.074 nan 8.230 nan 0.000 0.466 2024 R N 3.399 124.004 120.500 0.176 0.000 2.599 2024 R HA 0.771 5.111 4.340 -0.000 0.000 0.295 2024 R C -0.473 175.904 176.300 0.128 0.000 0.963 2024 R CA -0.254 55.940 56.100 0.157 0.000 0.883 2024 R CB 2.055 32.417 30.300 0.103 0.000 1.171 2024 R HN 0.882 nan 8.270 nan 0.000 0.450 2025 A N 0.676 123.582 122.820 0.144 0.000 2.306 2025 A HA 0.321 4.641 4.320 -0.000 0.000 0.330 2025 A C 0.817 178.443 177.584 0.069 0.000 1.146 2025 A CA -0.591 51.505 52.037 0.099 0.000 0.827 2025 A CB 1.178 20.254 19.000 0.126 0.000 1.178 2025 A HN 0.851 nan 8.150 nan 0.000 0.490 2026 S N -0.091 115.640 115.700 0.051 0.000 2.522 2026 S HA 0.094 4.564 4.470 -0.000 0.000 0.227 2026 S C 0.424 175.045 174.600 0.035 0.000 0.986 2026 S CA 0.766 58.991 58.200 0.040 0.000 0.929 2026 S CB -0.475 62.746 63.200 0.035 0.000 0.769 2026 S HN 0.914 nan 8.310 nan 0.000 0.529 2027 E N -0.124 120.099 120.200 0.040 0.000 2.447 2027 E HA 0.483 4.833 4.350 -0.000 0.000 0.279 2027 E C -1.158 175.469 176.600 0.045 0.000 1.053 2027 E CA -0.997 55.424 56.400 0.035 0.000 0.840 2027 E CB 0.714 30.432 29.700 0.029 0.000 1.409 2027 E HN -0.069 nan 8.360 nan 0.000 0.461 2028 S N -0.299 115.424 115.700 0.037 0.000 2.549 2028 S HA 0.111 4.581 4.470 -0.000 0.000 0.286 2028 S C 0.603 175.234 174.600 0.052 0.000 1.314 2028 S CA 0.158 58.386 58.200 0.046 0.000 1.062 2028 S CB 0.419 63.635 63.200 0.028 0.000 0.865 2028 S HN 0.801 nan 8.310 nan 0.000 0.498 2029 V N 1.835 121.798 119.914 0.082 0.000 3.078 2029 V HA 0.401 4.521 4.120 -0.000 0.000 0.344 2029 V C 0.750 176.854 176.094 0.016 0.000 1.409 2029 V CA 0.208 62.520 62.300 0.020 0.000 1.146 2029 V CB -1.124 30.669 31.823 -0.051 0.000 1.126 2029 V HN 0.905 nan 8.190 nan 0.000 0.513 2030 S N 1.732 117.470 115.700 0.062 0.000 4.110 2030 S HA -0.319 4.151 4.470 -0.000 0.000 0.573 2030 S C 1.198 175.876 174.600 0.131 0.000 1.936 2030 S CA 2.106 60.342 58.200 0.060 0.000 4.227 2030 S CB -1.548 61.659 63.200 0.012 0.000 0.327 2030 S HN 0.896 nan 8.310 nan 0.000 0.532 2031 S N 1.606 117.336 115.700 0.050 0.000 2.602 2031 S HA 0.230 4.700 4.470 -0.000 0.000 0.240 2031 S C -0.751 173.768 174.600 -0.135 0.000 0.992 2031 S CA -0.279 57.965 58.200 0.072 0.000 0.971 2031 S CB 0.187 63.430 63.200 0.071 0.000 0.855 2031 S HN 0.475 nan 8.310 nan 0.000 0.481 2032 D N 2.794 122.986 120.400 -0.346 0.000 2.619 2032 D HA 0.190 4.830 4.640 -0.000 0.000 0.224 2032 D C -0.589 174.997 176.300 -1.188 0.000 1.133 2032 D CA 0.170 53.602 54.000 -0.947 0.000 1.017 2032 D CB 0.306 40.533 40.800 -0.956 0.000 1.077 2032 D HN 0.205 nan 8.370 nan 0.000 0.503 2033 L N 1.216 121.993 121.223 -0.742 0.000 2.438 2033 L HA 0.670 5.010 4.340 -0.000 0.000 0.270 2033 L C -1.428 175.306 176.870 -0.227 0.000 0.972 2033 L CA -0.536 53.919 54.840 -0.641 0.000 0.831 2033 L CB 1.849 43.187 42.059 -1.202 0.000 1.273 2033 L HN 0.092 nan 8.230 nan 0.000 0.405 2034 A N 4.183 126.920 122.820 -0.138 0.000 2.380 2034 A HA 0.818 5.138 4.320 -0.000 0.000 0.315 2034 A C -2.106 175.315 177.584 -0.271 0.000 1.101 2034 A CA -0.491 51.502 52.037 -0.074 0.000 0.771 2034 A CB 1.136 20.132 19.000 -0.007 0.000 1.287 2034 A HN 0.729 nan 8.150 nan 0.000 0.436 2035 W N 0.239 121.416 121.300 -0.204 0.000 2.702 2035 W HA 0.661 5.321 4.660 -0.000 0.000 0.331 2035 W C -1.178 175.183 176.519 -0.263 0.000 1.049 2035 W CA 0.050 57.356 57.345 -0.066 0.000 1.230 2035 W CB 1.571 31.061 29.460 0.050 0.000 1.408 2035 W HN 0.618 nan 8.180 nan 0.000 0.492 2036 Y N 1.132 121.711 120.300 0.465 0.000 2.485 2036 Y HA 0.392 4.942 4.550 -0.000 0.000 0.345 2036 Y C 0.025 176.059 175.900 0.223 0.000 0.998 2036 Y CA -1.339 56.939 58.100 0.297 0.000 1.059 2036 Y CB 2.011 40.626 38.460 0.259 0.000 1.234 2036 Y HN 0.279 nan 8.280 nan 0.000 0.461 2037 Q N 2.570 122.464 119.800 0.157 0.000 2.282 2037 Q HA 0.406 4.746 4.340 -0.000 0.000 0.260 2037 Q C -1.528 174.436 176.000 -0.060 0.000 0.964 2037 Q CA -0.837 54.840 55.803 -0.211 0.000 0.880 2037 Q CB 1.938 30.494 28.738 -0.305 0.000 1.286 2037 Q HN 0.815 nan 8.270 nan 0.000 0.445 2038 Q N 3.217 122.957 119.800 -0.100 0.000 2.285 2038 Q HA 0.381 4.720 4.340 -0.000 0.000 0.269 2038 Q C -1.621 174.371 176.000 -0.013 0.000 1.030 2038 Q CA -0.543 55.266 55.803 0.010 0.000 0.788 2038 Q CB 1.716 30.537 28.738 0.139 0.000 1.266 2038 Q HN 0.523 nan 8.270 nan 0.000 0.438 2039 K N 3.438 123.840 120.400 0.003 0.000 2.118 2039 K HA 0.516 4.836 4.320 -0.000 0.000 0.254 2039 K C -2.526 174.093 176.600 0.032 0.000 0.961 2039 K CA -2.058 54.242 56.287 0.021 0.000 0.876 2039 K CB 1.185 33.700 32.500 0.025 0.000 1.077 2039 K HN 0.405 nan 8.250 nan 0.000 0.440 2040 P HA -0.069 nan 4.420 nan 0.000 0.261 2040 P C 0.463 177.778 177.300 0.025 0.000 1.183 2040 P CA 1.007 64.131 63.100 0.039 0.000 0.761 2040 P CB 0.331 32.057 31.700 0.044 0.000 0.785 2041 G N 1.820 110.631 108.800 0.019 0.000 2.179 2041 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.260 2041 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.260 2041 G C -0.007 174.895 174.900 0.003 0.000 0.977 2041 G CA -0.150 44.956 45.100 0.009 0.000 0.641 2041 G HN 0.588 nan 8.290 nan 0.000 0.533 2042 Q N -0.409 119.393 119.800 0.004 0.000 2.416 2042 Q HA 0.751 5.091 4.340 -0.000 0.000 0.279 2042 Q C 0.306 176.299 176.000 -0.012 0.000 1.101 2042 Q CA -0.481 55.321 55.803 -0.002 0.000 0.830 2042 Q CB 1.916 30.657 28.738 0.005 0.000 1.402 2042 Q HN 0.738 nan 8.270 nan 0.000 0.445 2043 A N 1.715 124.524 122.820 -0.018 0.000 2.425 2043 A HA 0.386 4.706 4.320 -0.000 0.000 0.242 2043 A C -2.174 175.400 177.584 -0.017 0.000 1.077 2043 A CA -0.827 51.191 52.037 -0.032 0.000 0.781 2043 A CB -0.596 18.387 19.000 -0.028 0.000 1.020 2043 A HN 0.376 nan 8.150 nan 0.000 0.494 2044 P HA 0.191 nan 4.420 nan 0.000 0.269 2044 P C -0.393 176.962 177.300 0.091 0.000 1.217 2044 P CA -0.017 63.095 63.100 0.021 0.000 0.783 2044 P CB 0.391 32.036 31.700 -0.092 0.000 0.898 2045 R N 2.333 122.930 120.500 0.162 0.000 2.513 2045 R HA 0.410 4.750 4.340 -0.000 0.000 0.301 2045 R C -1.179 175.252 176.300 0.218 0.000 0.968 2045 R CA -1.030 55.156 56.100 0.142 0.000 0.872 2045 R CB 0.726 31.049 30.300 0.037 0.000 1.177 2045 R HN 0.359 nan 8.270 nan 0.000 0.444 2046 L N 5.598 126.941 121.223 0.200 0.000 2.462 2046 L HA 0.139 4.479 4.340 -0.000 0.000 0.272 2046 L C 0.011 176.851 176.870 -0.050 0.000 1.166 2046 L CA 0.536 55.375 54.840 -0.001 0.000 0.880 2046 L CB 0.739 42.804 42.059 0.010 0.000 1.142 2046 L HN 0.857 nan 8.230 nan 0.000 0.473 2047 L N 5.362 126.531 121.223 -0.090 0.000 2.349 2047 L HA 0.319 4.659 4.340 -0.000 0.000 0.200 2047 L C -0.041 176.824 176.870 -0.008 0.000 1.064 2047 L CA 0.068 54.852 54.840 -0.093 0.000 0.821 2047 L CB 0.111 42.103 42.059 -0.112 0.000 1.027 2047 L HN 0.442 nan 8.230 nan 0.000 0.476 2048 I N -0.468 120.136 120.570 0.056 0.000 2.656 2048 I HA 0.302 4.471 4.170 -0.000 0.000 0.292 2048 I C -1.181 175.021 176.117 0.142 0.000 1.144 2048 I CA -0.627 60.729 61.300 0.093 0.000 1.038 2048 I CB 1.930 40.053 38.000 0.206 0.000 1.244 2048 I HN 0.028 nan 8.210 nan 0.000 0.420 2049 Y N 0.827 121.151 120.300 0.041 0.000 2.638 2049 Y HA 0.755 5.305 4.550 -0.000 0.000 0.339 2049 Y C 0.863 176.827 175.900 0.107 0.000 1.084 2049 Y CA -1.028 57.110 58.100 0.064 0.000 1.068 2049 Y CB 1.250 39.718 38.460 0.013 0.000 1.294 2049 Y HN 0.768 nan 8.280 nan 0.000 0.480 2050 G N 0.413 109.390 108.800 0.295 0.000 2.258 2050 G HA2 0.019 3.978 3.960 -0.000 0.000 0.274 2050 G HA3 0.019 3.978 3.960 -0.000 0.000 0.274 2050 G C 0.968 175.892 174.900 0.040 0.000 1.021 2050 G CA 1.556 46.734 45.100 0.129 0.000 0.798 2050 G HN 2.344 nan 8.290 nan 0.000 0.507 2051 A N -2.727 120.122 122.820 0.048 0.000 3.870 2051 A HA -0.097 4.222 4.320 -0.000 0.000 0.246 2051 A C 2.141 179.825 177.584 0.167 0.000 0.669 2051 A CA 3.044 55.164 52.037 0.139 0.000 1.221 2051 A CB -1.785 17.372 19.000 0.263 0.000 1.199 2051 A HN 2.459 nan 8.150 nan 0.000 0.685 2052 S N -2.589 113.139 115.700 0.047 0.000 2.911 2052 S HA 0.422 4.892 4.470 -0.000 0.000 0.261 2052 S C 0.125 174.671 174.600 -0.090 0.000 1.021 2052 S CA 0.867 59.075 58.200 0.013 0.000 1.222 2052 S CB 0.069 63.287 63.200 0.029 0.000 1.171 2052 S HN 0.913 nan 8.310 nan 0.000 0.669 2053 T N 3.140 117.549 114.554 -0.242 0.000 2.743 2053 T HA 0.418 4.768 4.350 -0.000 0.000 0.293 2053 T C -0.179 174.293 174.700 -0.380 0.000 0.945 2053 T CA -0.318 61.540 62.100 -0.404 0.000 1.030 2053 T CB 1.023 69.420 68.868 -0.785 0.000 0.912 2053 T HN 0.294 nan 8.240 nan 0.000 0.483 2054 R N 2.224 122.623 120.500 -0.170 0.000 2.442 2054 R HA 0.494 4.834 4.340 -0.000 0.000 0.291 2054 R C 0.436 176.741 176.300 0.009 0.000 1.069 2054 R CA -0.269 55.796 56.100 -0.058 0.000 1.022 2054 R CB 0.285 30.582 30.300 -0.006 0.000 0.976 2054 R HN 0.789 nan 8.270 nan 0.000 0.443 2055 A N 3.177 126.051 122.820 0.091 0.000 2.366 2055 A HA 0.165 4.484 4.320 -0.000 0.000 0.249 2055 A C -0.111 177.530 177.584 0.094 0.000 1.084 2055 A CA -0.266 51.886 52.037 0.191 0.000 0.794 2055 A CB 0.353 19.446 19.000 0.156 0.000 1.034 2055 A HN 0.775 nan 8.150 nan 0.000 0.491 2056 T N 0.845 115.455 114.554 0.093 0.000 2.934 2056 T HA 0.395 4.745 4.350 -0.000 0.000 0.306 2056 T C 1.489 176.206 174.700 0.030 0.000 1.042 2056 T CA 1.552 63.684 62.100 0.053 0.000 1.145 2056 T CB 0.361 69.255 68.868 0.044 0.000 0.982 2056 T HN 2.061 nan 8.240 nan 0.000 0.544 2057 G N 1.876 110.691 108.800 0.025 0.000 2.179 2057 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.260 2057 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.260 2057 G C 0.169 175.073 174.900 0.006 0.000 0.977 2057 G CA -0.039 45.071 45.100 0.016 0.000 0.641 2057 G HN 0.794 nan 8.290 nan 0.000 0.533 2058 V N 2.544 122.458 119.914 -0.001 0.000 2.406 2058 V HA 0.451 4.571 4.120 -0.000 0.000 0.272 2058 V C -1.188 174.947 176.094 0.068 0.000 1.043 2058 V CA -1.474 60.807 62.300 -0.030 0.000 0.915 2058 V CB 1.281 33.045 31.823 -0.098 0.000 0.988 2058 V HN 0.153 nan 8.190 nan 0.000 0.466 2059 P HA 0.102 nan 4.420 nan 0.000 0.269 2059 P C 0.660 178.081 177.300 0.201 0.000 1.217 2059 P CA -0.072 63.144 63.100 0.194 0.000 0.783 2059 P CB 0.679 32.537 31.700 0.263 0.000 0.898 2060 A N 2.945 125.826 122.820 0.103 0.000 2.067 2060 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 2060 A C 1.953 179.556 177.584 0.031 0.000 1.158 2060 A CA 1.242 53.316 52.037 0.061 0.000 0.661 2060 A CB -0.869 18.146 19.000 0.026 0.000 0.801 2060 A HN 0.681 nan 8.150 nan 0.000 0.452 2061 R N -1.515 118.982 120.500 -0.006 0.000 2.237 2061 R HA 0.015 4.354 4.340 -0.000 0.000 0.219 2061 R C -0.491 175.646 176.300 -0.271 0.000 1.080 2061 R CA 0.372 56.378 56.100 -0.156 0.000 0.995 2061 R CB -0.492 29.664 30.300 -0.241 0.000 0.875 2061 R HN 0.335 nan 8.270 nan 0.000 0.462 2062 F N 1.431 121.335 119.950 -0.076 0.000 2.410 2062 F HA 0.280 4.807 4.527 -0.000 0.000 0.348 2062 F C 0.449 176.186 175.800 -0.106 0.000 1.106 2062 F CA -0.213 57.724 58.000 -0.105 0.000 1.163 2062 F CB 1.641 40.599 39.000 -0.070 0.000 1.129 2062 F HN -0.053 nan 8.300 nan 0.000 0.516 2063 S N 2.270 117.974 115.700 0.006 0.000 2.575 2063 S HA 0.797 5.267 4.470 -0.000 0.000 0.278 2063 S C -0.584 173.968 174.600 -0.079 0.000 1.139 2063 S CA -0.543 57.637 58.200 -0.032 0.000 0.954 2063 S CB 1.300 64.466 63.200 -0.056 0.000 1.054 2063 S HN 0.917 nan 8.310 nan 0.000 0.483 2064 G N 1.852 110.633 108.800 -0.031 0.000 2.452 2064 G HA2 0.704 4.664 3.960 -0.000 0.000 0.324 2064 G HA3 0.704 4.664 3.960 -0.000 0.000 0.324 2064 G C -0.615 174.332 174.900 0.078 0.000 1.214 2064 G CA -0.405 44.703 45.100 0.014 0.000 0.947 2064 G HN 1.317 nan 8.290 nan 0.000 0.478 2065 S N -0.309 115.478 115.700 0.144 0.000 2.638 2065 S HA 0.953 5.423 4.470 -0.000 0.000 0.274 2065 S C -0.025 174.694 174.600 0.198 0.000 1.157 2065 S CA 0.007 58.284 58.200 0.130 0.000 0.826 2065 S CB 1.667 64.895 63.200 0.047 0.000 1.139 2065 S HN 2.615 nan 8.310 nan 0.000 0.474 2066 G N 0.024 108.869 108.800 0.075 0.000 2.541 2066 G HA2 0.445 4.405 3.960 -0.000 0.000 0.686 2066 G HA3 0.445 4.405 3.960 -0.000 0.000 0.686 2066 G C -0.501 174.297 174.900 -0.170 0.000 1.286 2066 G CA 0.095 45.123 45.100 -0.119 0.000 0.894 2066 G HN 2.435 nan 8.290 nan 0.000 0.575 2067 S N -1.240 114.156 115.700 -0.505 0.000 2.615 2067 S HA 0.975 5.445 4.470 -0.000 0.000 0.268 2067 S C 1.089 175.428 174.600 -0.435 0.000 1.146 2067 S CA 0.713 58.731 58.200 -0.303 0.000 0.818 2067 S CB 1.270 64.436 63.200 -0.057 0.000 1.111 2067 S HN 3.160 nan 8.310 nan 0.000 0.465 2068 G N 1.546 110.279 108.800 -0.112 0.000 2.720 2068 G HA2 0.060 4.020 3.960 -0.000 0.000 0.293 2068 G HA3 0.060 4.020 3.960 -0.000 0.000 0.293 2068 G C 0.728 175.618 174.900 -0.017 0.000 1.256 2068 G CA 1.075 46.138 45.100 -0.063 0.000 0.974 2068 G HN 2.173 nan 8.290 nan 0.000 0.551 2069 A N 0.238 122.977 122.820 -0.135 0.000 2.545 2069 A HA 0.675 4.995 4.320 -0.000 0.000 0.263 2069 A C 0.341 177.881 177.584 -0.074 0.000 1.202 2069 A CA 1.611 53.650 52.037 0.003 0.000 0.959 2069 A CB 0.484 19.494 19.000 0.016 0.000 1.124 2069 A HN 1.126 nan 8.150 nan 0.000 0.543 2070 E N -0.531 119.395 120.200 -0.456 0.000 2.260 2070 E HA 0.660 5.010 4.350 -0.000 0.000 0.266 2070 E C -1.564 174.667 176.600 -0.615 0.000 0.887 2070 E CA -0.288 55.924 56.400 -0.313 0.000 0.777 2070 E CB 0.815 30.407 29.700 -0.181 0.000 1.205 2070 E HN 0.145 nan 8.360 nan 0.000 0.414 2071 F N 1.382 121.404 119.950 0.119 0.000 2.599 2071 F HA 0.644 5.171 4.527 -0.000 0.000 0.311 2071 F C -0.197 175.793 175.800 0.316 0.000 1.076 2071 F CA -0.743 57.384 58.000 0.213 0.000 0.937 2071 F CB 2.836 41.978 39.000 0.237 0.000 1.282 2071 F HN 0.211 nan 8.300 nan 0.000 0.460 2072 T N 3.084 117.918 114.554 0.466 0.000 2.886 2072 T HA 0.476 4.826 4.350 -0.000 0.000 0.292 2072 T C -1.407 173.265 174.700 -0.048 0.000 1.012 2072 T CA -0.549 61.675 62.100 0.207 0.000 0.982 2072 T CB 1.670 70.576 68.868 0.063 0.000 1.018 2072 T HN 0.491 nan 8.240 nan 0.000 0.451 2073 L N 3.064 123.976 121.223 -0.518 0.000 2.305 2073 L HA 0.571 4.911 4.340 -0.000 0.000 0.284 2073 L C -0.633 175.948 176.870 -0.482 0.000 1.013 2073 L CA -0.390 53.939 54.840 -0.851 0.000 0.819 2073 L CB 1.286 42.329 42.059 -1.693 0.000 1.227 2073 L HN 0.672 nan 8.230 nan 0.000 0.417 2074 T N 5.923 120.278 114.554 -0.331 0.000 2.779 2074 T HA 0.534 4.884 4.350 -0.000 0.000 0.280 2074 T C -0.132 174.380 174.700 -0.312 0.000 0.987 2074 T CA -0.239 61.699 62.100 -0.270 0.000 0.966 2074 T CB 1.282 70.042 68.868 -0.180 0.000 0.933 2074 T HN 0.361 nan 8.240 nan 0.000 0.442 2075 I N 2.318 122.659 120.570 -0.381 0.000 2.354 2075 I HA 0.247 4.417 4.170 -0.000 0.000 0.286 2075 I C 1.347 177.242 176.117 -0.370 0.000 1.007 2075 I CA -0.429 60.560 61.300 -0.518 0.000 1.167 2075 I CB 1.654 39.245 38.000 -0.680 0.000 1.320 2075 I HN 0.577 nan 8.210 nan 0.000 0.458 2076 S N 2.718 118.227 115.700 -0.319 0.000 2.399 2076 S HA -0.094 4.376 4.470 -0.000 0.000 0.231 2076 S C 0.820 175.312 174.600 -0.180 0.000 1.022 2076 S CA 1.162 59.238 58.200 -0.207 0.000 0.983 2076 S CB 0.009 63.112 63.200 -0.162 0.000 0.803 2076 S HN 0.700 nan 8.310 nan 0.000 0.480 2077 S N 0.132 115.703 115.700 -0.214 0.000 2.545 2077 S HA 0.380 4.850 4.470 -0.000 0.000 0.259 2077 S C -1.084 173.403 174.600 -0.189 0.000 1.092 2077 S CA -0.657 57.449 58.200 -0.157 0.000 1.054 2077 S CB 0.162 63.299 63.200 -0.106 0.000 1.146 2077 S HN 0.235 nan 8.310 nan 0.000 0.447 2078 L N 4.932 126.040 121.223 -0.191 0.000 2.477 2078 L HA 0.304 4.644 4.340 -0.000 0.000 0.272 2078 L C 0.565 177.365 176.870 -0.116 0.000 1.157 2078 L CA 0.022 54.705 54.840 -0.262 0.000 0.889 2078 L CB 0.478 42.323 42.059 -0.357 0.000 1.158 2078 L HN 0.570 nan 8.230 nan 0.000 0.473 2079 Q N 1.420 121.153 119.800 -0.112 0.000 2.193 2079 Q HA 0.151 4.491 4.340 -0.000 0.000 0.246 2079 Q C 1.133 177.212 176.000 0.131 0.000 0.959 2079 Q CA -0.242 55.575 55.803 0.022 0.000 0.904 2079 Q CB 1.444 30.195 28.738 0.020 0.000 1.238 2079 Q HN 0.653 nan 8.270 nan 0.000 0.469 2080 S N 1.141 116.963 115.700 0.203 0.000 2.392 2080 S HA -0.195 4.274 4.470 -0.000 0.000 0.232 2080 S C 1.201 175.982 174.600 0.301 0.000 1.041 2080 S CA 2.087 60.460 58.200 0.288 0.000 1.026 2080 S CB 0.071 63.358 63.200 0.145 0.000 0.845 2080 S HN 0.635 nan 8.310 nan 0.000 0.465 2081 E N -0.011 120.297 120.200 0.179 0.000 2.502 2081 E HA -0.016 4.334 4.350 -0.000 0.000 0.194 2081 E C 0.346 177.044 176.600 0.163 0.000 1.062 2081 E CA 0.527 57.021 56.400 0.157 0.000 0.867 2081 E CB -0.349 29.422 29.700 0.117 0.000 0.888 2081 E HN 0.533 nan 8.360 nan 0.000 0.510 2082 D N 0.402 120.864 120.400 0.102 0.000 2.350 2082 D HA 0.068 4.708 4.640 -0.000 0.000 0.213 2082 D C -0.315 175.998 176.300 0.021 0.000 1.031 2082 D CA 0.071 54.119 54.000 0.081 0.000 0.861 2082 D CB -0.214 40.506 40.800 -0.133 0.000 0.926 2082 D HN 0.133 nan 8.370 nan 0.000 0.520 2083 F N 1.270 121.328 119.950 0.180 0.000 2.471 2083 F HA 0.449 4.976 4.527 -0.000 0.000 0.365 2083 F C 0.903 176.792 175.800 0.148 0.000 1.095 2083 F CA -0.258 57.845 58.000 0.172 0.000 1.174 2083 F CB 0.668 39.730 39.000 0.102 0.000 1.105 2083 F HN -0.168 nan 8.300 nan 0.000 0.535 2084 A N 2.020 125.022 122.820 0.304 0.000 2.467 2084 A HA 0.734 5.054 4.320 -0.000 0.000 0.301 2084 A C -1.640 175.989 177.584 0.077 0.000 1.126 2084 A CA -0.810 51.283 52.037 0.093 0.000 0.632 2084 A CB 0.569 19.484 19.000 -0.142 0.000 1.331 2084 A HN 0.249 nan 8.150 nan 0.000 0.482 2085 V N 0.528 120.403 119.914 -0.066 0.000 2.481 2085 V HA 0.490 4.610 4.120 -0.000 0.000 0.286 2085 V C -1.143 174.783 176.094 -0.279 0.000 1.042 2085 V CA -0.001 62.246 62.300 -0.090 0.000 0.928 2085 V CB 0.781 32.536 31.823 -0.112 0.000 0.986 2085 V HN 0.650 nan 8.190 nan 0.000 0.462 2086 Y N 3.514 123.764 120.300 -0.084 0.000 2.364 2086 Y HA 0.635 5.185 4.550 -0.000 0.000 0.340 2086 Y C -0.566 175.329 175.900 -0.009 0.000 0.975 2086 Y CA -0.550 57.602 58.100 0.086 0.000 1.089 2086 Y CB 1.702 40.282 38.460 0.201 0.000 1.192 2086 Y HN 0.521 nan 8.280 nan 0.000 0.454 2087 Y N 1.821 122.406 120.300 0.475 0.000 2.429 2087 Y HA 0.553 5.102 4.550 -0.000 0.000 0.342 2087 Y C 0.141 176.255 175.900 0.357 0.000 1.004 2087 Y CA -1.388 56.940 58.100 0.381 0.000 1.075 2087 Y CB 1.419 40.050 38.460 0.285 0.000 1.214 2087 Y HN 0.743 nan 8.280 nan 0.000 0.455 2088 c N 1.741 120.458 118.600 0.194 0.000 2.399 2088 c HA 0.805 5.375 4.570 -0.000 0.000 0.348 2088 c C -0.657 173.431 174.090 -0.004 0.000 1.183 2088 c CA -0.646 55.499 56.329 -0.307 0.000 2.023 2088 c CB 1.402 43.322 42.510 -0.983 0.000 2.361 2088 c HN 0.883 nan 8.230 nan 0.000 0.521 2089 Q N 1.647 121.349 119.800 -0.164 0.000 2.263 2089 Q HA 0.266 4.606 4.340 -0.000 0.000 0.266 2089 Q C -1.452 174.386 176.000 -0.270 0.000 1.002 2089 Q CA -0.086 55.572 55.803 -0.243 0.000 0.790 2089 Q CB 1.933 30.558 28.738 -0.189 0.000 1.272 2089 Q HN 0.937 nan 8.270 nan 0.000 0.435 2090 Q N 3.799 123.419 119.800 -0.301 0.000 2.267 2090 Q HA 0.129 4.469 4.340 -0.000 0.000 0.255 2090 Q C -1.426 174.402 176.000 -0.286 0.000 0.923 2090 Q CA -0.054 55.561 55.803 -0.314 0.000 0.925 2090 Q CB 0.494 29.110 28.738 -0.204 0.000 1.195 2090 Q HN 0.779 nan 8.270 nan 0.000 0.417 2091 Y N 2.274 122.303 120.300 -0.451 0.000 2.658 2091 Y HA 0.399 4.948 4.550 -0.000 0.000 0.273 2091 Y C 0.352 176.017 175.900 -0.392 0.000 0.992 2091 Y CA -0.681 56.905 58.100 -0.856 0.000 1.105 2091 Y CB -0.190 37.564 38.460 -1.176 0.000 1.188 2091 Y HN 0.623 nan 8.280 nan 0.000 0.616 2092 N N 1.403 119.994 118.700 -0.181 0.000 2.402 2092 N HA -0.091 4.649 4.740 -0.000 0.000 0.174 2092 N C -0.328 175.278 175.510 0.161 0.000 1.027 2092 N CA 0.365 53.387 53.050 -0.046 0.000 0.891 2092 N CB 0.230 38.665 38.487 -0.087 0.000 1.016 2092 N HN 0.596 nan 8.380 nan 0.000 0.439 2093 N N 0.069 118.916 118.700 0.246 0.000 2.503 2093 N HA -0.004 4.735 4.740 -0.000 0.000 0.267 2093 N C -0.982 174.769 175.510 0.402 0.000 1.214 2093 N CA -0.092 53.112 53.050 0.257 0.000 0.959 2093 N CB 0.398 38.979 38.487 0.157 0.000 1.142 2093 N HN 0.167 nan 8.380 nan 0.000 0.455 2094 W N 1.071 122.422 121.300 0.085 0.000 3.211 2094 W HA 0.322 4.982 4.660 -0.000 0.000 0.335 2094 W C -2.502 174.031 176.519 0.024 0.000 1.113 2094 W CA -1.446 55.934 57.345 0.057 0.000 1.235 2094 W CB 1.160 30.660 29.460 0.066 0.000 1.365 2094 W HN 0.508 nan 8.180 nan 0.000 0.476 2095 P HA 0.081 nan 4.420 nan 0.000 0.266 2095 P C -2.479 174.425 177.300 -0.660 0.000 1.186 2095 P CA -0.272 62.191 63.100 -1.062 0.000 0.767 2095 P CB 0.019 31.343 31.700 -0.626 0.000 0.820 2096 P HA 0.199 nan 4.420 nan 0.000 0.276 2096 P C -0.651 176.319 177.300 -0.551 0.000 1.243 2096 P CA -0.071 62.645 63.100 -0.639 0.000 0.768 2096 P CB 0.845 31.974 31.700 -0.953 0.000 0.856 2097 R N 3.128 123.443 120.500 -0.310 0.000 2.644 2097 R HA 0.284 4.624 4.340 -0.000 0.000 0.271 2097 R C -0.466 175.854 176.300 0.034 0.000 1.687 2097 R CA -0.544 55.458 56.100 -0.165 0.000 1.655 2097 R CB 0.258 30.505 30.300 -0.089 0.000 1.285 2097 R HN 0.399 nan 8.270 nan 0.000 0.643 2098 Y N 0.881 121.151 120.300 -0.049 0.000 2.397 2098 Y HA 0.259 4.809 4.550 -0.000 0.000 0.335 2098 Y C 1.391 177.211 175.900 -0.134 0.000 1.213 2098 Y CA -0.744 57.306 58.100 -0.083 0.000 1.391 2098 Y CB 0.913 39.321 38.460 -0.086 0.000 1.293 2098 Y HN 0.292 nan 8.280 nan 0.000 0.557 2099 T N -0.608 113.919 114.554 -0.044 0.000 2.900 2099 T HA 0.759 5.109 4.350 -0.000 0.000 0.303 2099 T C -1.160 173.391 174.700 -0.249 0.000 1.142 2099 T CA -0.902 61.154 62.100 -0.074 0.000 1.007 2099 T CB 1.415 70.292 68.868 0.015 0.000 1.156 2099 T HN 0.189 nan 8.240 nan 0.000 0.490 2100 F N 0.352 120.317 119.950 0.025 0.000 2.507 2100 F HA 0.704 5.231 4.527 -0.000 0.000 0.327 2100 F C 1.259 177.096 175.800 0.060 0.000 1.068 2100 F CA -0.486 57.531 58.000 0.027 0.000 0.965 2100 F CB 1.755 40.742 39.000 -0.022 0.000 1.192 2100 F HN 1.034 nan 8.300 nan 0.000 0.476 2101 G N 0.588 109.563 108.800 0.292 0.000 2.667 2101 G HA2 0.165 4.125 3.960 -0.000 0.000 0.250 2101 G HA3 0.165 4.125 3.960 -0.000 0.000 0.250 2101 G C 0.222 175.323 174.900 0.336 0.000 1.212 2101 G CA -0.392 44.850 45.100 0.237 0.000 0.874 2101 G HN 0.552 nan 8.290 nan 0.000 0.561 2102 Q N -0.194 119.754 119.800 0.247 0.000 2.403 2102 Q HA 0.220 4.560 4.340 -0.000 0.000 0.203 2102 Q C 1.200 177.335 176.000 0.225 0.000 0.932 2102 Q CA 0.702 56.657 55.803 0.255 0.000 0.945 2102 Q CB 0.131 28.964 28.738 0.160 0.000 1.045 2102 Q HN 1.187 nan 8.270 nan 0.000 0.511 2103 G N 0.454 109.329 108.800 0.126 0.000 2.692 2103 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.686 2103 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.686 2103 G C -0.712 174.158 174.900 -0.051 0.000 1.243 2103 G CA -0.584 44.367 45.100 -0.249 0.000 0.782 2103 G HN 0.051 nan 8.290 nan 0.000 0.625 2104 T N 1.585 116.138 114.554 -0.002 0.000 2.786 2104 T HA 0.551 4.901 4.350 -0.000 0.000 0.283 2104 T C 0.551 175.319 174.700 0.114 0.000 0.992 2104 T CA -0.556 61.600 62.100 0.093 0.000 0.954 2104 T CB 1.276 70.239 68.868 0.159 0.000 0.934 2104 T HN 0.707 nan 8.240 nan 0.000 0.440 2105 R N 3.360 123.921 120.500 0.102 0.000 2.216 2105 R HA 0.394 4.734 4.340 -0.000 0.000 0.332 2105 R C -0.845 175.574 176.300 0.199 0.000 1.056 2105 R CA -0.718 55.468 56.100 0.144 0.000 0.901 2105 R CB 0.155 30.524 30.300 0.115 0.000 1.039 2105 R HN 0.316 nan 8.270 nan 0.000 0.456 2106 L N 4.611 126.002 121.223 0.280 0.000 2.255 2106 L HA 0.332 4.672 4.340 -0.000 0.000 0.289 2106 L C -0.441 176.700 176.870 0.452 0.000 1.046 2106 L CA 0.194 55.216 54.840 0.303 0.000 0.816 2106 L CB 1.133 43.339 42.059 0.244 0.000 1.197 2106 L HN 0.696 nan 8.230 nan 0.000 0.427 2107 E N 4.768 125.217 120.200 0.415 0.000 2.235 2107 E HA 0.390 4.740 4.350 -0.000 0.000 0.265 2107 E C -0.919 175.804 176.600 0.206 0.000 0.940 2107 E CA -0.889 55.715 56.400 0.339 0.000 0.819 2107 E CB 1.580 31.459 29.700 0.299 0.000 1.206 2107 E HN 0.620 nan 8.360 nan 0.000 0.409 2108 I N 3.086 123.492 120.570 -0.273 0.000 2.452 2108 I HA 0.100 4.270 4.170 -0.000 0.000 0.287 2108 I C 0.574 176.588 176.117 -0.171 0.000 1.079 2108 I CA 0.011 60.983 61.300 -0.546 0.000 1.387 2108 I CB 0.519 38.047 38.000 -0.786 0.000 1.404 2108 I HN 0.297 nan 8.210 nan 0.000 0.522 2109 K N 8.110 128.464 120.400 -0.076 0.000 2.276 2109 K HA 0.397 4.716 4.320 -0.000 0.000 0.285 2109 K C -0.364 176.079 176.600 -0.262 0.000 1.062 2109 K CA -0.479 55.776 56.287 -0.053 0.000 0.918 2109 K CB 0.701 33.245 32.500 0.073 0.000 1.055 2109 K HN 0.671 nan 8.250 nan 0.000 0.477 2110 R N 0.708 120.860 120.500 -0.580 0.000 2.922 2110 R HA 0.403 4.743 4.340 -0.000 0.000 0.256 2110 R C -0.629 175.495 176.300 -0.293 0.000 1.138 2110 R CA -1.010 54.811 56.100 -0.465 0.000 0.995 2110 R CB 0.274 30.236 30.300 -0.563 0.000 1.226 2110 R HN 0.527 nan 8.270 nan 0.000 0.481 2111 T N -1.166 113.311 114.554 -0.128 0.000 2.802 2111 T HA 0.217 4.567 4.350 -0.000 0.000 0.305 2111 T C 0.640 175.424 174.700 0.140 0.000 1.053 2111 T CA -0.807 61.305 62.100 0.020 0.000 1.058 2111 T CB 0.674 69.553 68.868 0.018 0.000 0.988 2111 T HN 0.292 nan 8.240 nan 0.000 0.539 2112 V N 1.521 121.561 119.914 0.210 0.000 2.655 2112 V HA 0.465 4.585 4.120 -0.000 0.000 0.300 2112 V C 0.712 176.954 176.094 0.248 0.000 1.044 2112 V CA -0.066 62.412 62.300 0.296 0.000 1.095 2112 V CB -0.039 31.908 31.823 0.206 0.000 0.952 2112 V HN 1.230 nan 8.190 nan 0.000 0.485 2113 A N 4.515 127.530 122.820 0.325 0.000 2.353 2113 A HA 0.827 5.147 4.320 -0.000 0.000 0.299 2113 A C 0.025 177.735 177.584 0.210 0.000 1.089 2113 A CA -0.265 51.907 52.037 0.224 0.000 0.736 2113 A CB 1.210 20.324 19.000 0.189 0.000 1.195 2113 A HN 1.292 nan 8.150 nan 0.000 0.447 2114 A N 4.247 127.140 122.820 0.121 0.000 2.425 2114 A HA 0.666 4.985 4.320 -0.000 0.000 0.249 2114 A C -2.219 175.344 177.584 -0.035 0.000 1.084 2114 A CA -1.158 50.888 52.037 0.015 0.000 0.781 2114 A CB -0.378 18.637 19.000 0.025 0.000 1.019 2114 A HN 0.600 nan 8.150 nan 0.000 0.490 2115 P HA 0.172 nan 4.420 nan 0.000 0.271 2115 P C -0.553 176.700 177.300 -0.078 0.000 1.218 2115 P CA -0.085 62.964 63.100 -0.085 0.000 0.780 2115 P CB 0.797 32.276 31.700 -0.368 0.000 0.901 2116 S N 1.104 116.796 115.700 -0.013 0.000 2.475 2116 S HA 0.325 4.795 4.470 -0.000 0.000 0.281 2116 S C 0.131 174.575 174.600 -0.260 0.000 1.198 2116 S CA -0.596 57.517 58.200 -0.146 0.000 1.063 2116 S CB 0.474 63.660 63.200 -0.023 0.000 0.972 2116 S HN 0.191 nan 8.310 nan 0.000 0.486 2117 V N 4.765 124.399 119.914 -0.466 0.000 2.398 2117 V HA 0.547 4.667 4.120 -0.000 0.000 0.286 2117 V C -0.802 174.919 176.094 -0.622 0.000 1.026 2117 V CA -0.531 61.546 62.300 -0.372 0.000 0.868 2117 V CB 0.419 32.087 31.823 -0.259 0.000 0.982 2117 V HN 0.747 nan 8.190 nan 0.000 0.443 2118 F N 4.433 124.332 119.950 -0.085 0.000 2.546 2118 F HA 0.694 5.221 4.527 -0.000 0.000 0.320 2118 F C -0.138 175.491 175.800 -0.285 0.000 1.076 2118 F CA -0.724 57.147 58.000 -0.214 0.000 0.928 2118 F CB 2.017 40.866 39.000 -0.253 0.000 1.189 2118 F HN 0.322 nan 8.300 nan 0.000 0.465 2119 I N 2.172 122.611 120.570 -0.219 0.000 2.608 2119 I HA 0.569 4.739 4.170 -0.000 0.000 0.295 2119 I C -1.755 174.129 176.117 -0.389 0.000 1.049 2119 I CA -0.683 60.544 61.300 -0.122 0.000 1.063 2119 I CB 1.436 39.517 38.000 0.135 0.000 1.248 2119 I HN 0.423 nan 8.210 nan 0.000 0.424 2120 F N 7.708 127.769 119.950 0.185 0.000 2.493 2120 F HA 0.568 5.095 4.527 -0.000 0.000 0.329 2120 F C -2.202 173.553 175.800 -0.075 0.000 1.126 2120 F CA -2.217 55.802 58.000 0.032 0.000 0.937 2120 F CB 1.346 40.365 39.000 0.032 0.000 1.146 2120 F HN 0.239 nan 8.300 nan 0.000 0.442 2121 P HA 0.224 nan 4.420 nan 0.000 0.276 2121 P C -2.667 174.512 177.300 -0.202 0.000 1.244 2121 P CA -1.708 61.081 63.100 -0.518 0.000 0.801 2121 P CB 0.203 31.294 31.700 -1.015 0.000 1.006 2122 P HA 0.003 nan 4.420 nan 0.000 0.268 2122 P C 0.303 177.508 177.300 -0.158 0.000 1.205 2122 P CA 0.241 63.207 63.100 -0.224 0.000 0.771 2122 P CB 0.173 31.620 31.700 -0.421 0.000 0.858 2123 S N 1.331 116.960 115.700 -0.118 0.000 2.589 2123 S HA 0.040 4.510 4.470 -0.000 0.000 0.265 2123 S C 0.848 175.405 174.600 -0.073 0.000 1.342 2123 S CA -0.114 58.036 58.200 -0.082 0.000 1.005 2123 S CB 0.325 63.481 63.200 -0.073 0.000 0.909 2123 S HN 0.319 nan 8.310 nan 0.000 0.555 2124 D N 0.542 120.916 120.400 -0.045 0.000 2.178 2124 D HA -0.058 4.582 4.640 -0.000 0.000 0.202 2124 D C 1.780 178.061 176.300 -0.032 0.000 0.974 2124 D CA 1.296 55.279 54.000 -0.028 0.000 0.841 2124 D CB -0.277 40.516 40.800 -0.013 0.000 0.953 2124 D HN 0.865 nan 8.370 nan 0.000 0.478 2125 E N 0.231 120.408 120.200 -0.038 0.000 2.110 2125 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 2125 E C 1.916 178.490 176.600 -0.044 0.000 0.988 2125 E CA 0.758 57.136 56.400 -0.036 0.000 0.804 2125 E CB 0.126 29.804 29.700 -0.037 0.000 0.745 2125 E HN 0.245 nan 8.360 nan 0.000 0.458 2126 Q N -0.211 119.552 119.800 -0.062 0.000 2.137 2126 Q HA -0.123 4.217 4.340 -0.000 0.000 0.198 2126 Q C 2.040 177.994 176.000 -0.075 0.000 0.960 2126 Q CA 0.548 56.306 55.803 -0.074 0.000 0.847 2126 Q CB 0.155 28.833 28.738 -0.099 0.000 0.915 2126 Q HN 0.258 nan 8.270 nan 0.000 0.448 2127 L N 1.104 122.280 121.223 -0.077 0.000 2.191 2127 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 2127 L C 2.168 179.024 176.870 -0.022 0.000 1.103 2127 L CA 1.611 56.418 54.840 -0.055 0.000 0.769 2127 L CB -0.569 41.473 42.059 -0.029 0.000 0.908 2127 L HN 0.084 nan 8.230 nan 0.000 0.438 2128 K N -0.985 119.402 120.400 -0.022 0.000 2.288 2128 K HA -0.024 4.296 4.320 -0.000 0.000 0.201 2128 K C 1.982 178.573 176.600 -0.015 0.000 1.048 2128 K CA 0.954 57.233 56.287 -0.013 0.000 0.956 2128 K CB 0.056 32.547 32.500 -0.014 0.000 0.746 2128 K HN 0.211 nan 8.250 nan 0.000 0.461 2129 S N -1.073 114.612 115.700 -0.025 0.000 2.446 2129 S HA 0.135 4.605 4.470 -0.000 0.000 0.225 2129 S C 1.226 175.814 174.600 -0.020 0.000 1.016 2129 S CA 0.661 58.846 58.200 -0.024 0.000 0.943 2129 S CB 0.313 63.492 63.200 -0.034 0.000 0.786 2129 S HN 0.564 nan 8.310 nan 0.000 0.508 2130 G N 1.510 110.298 108.800 -0.020 0.000 2.148 2130 G HA2 -0.173 3.786 3.960 -0.000 0.000 0.203 2130 G HA3 -0.173 3.786 3.960 -0.000 0.000 0.203 2130 G C 0.079 174.967 174.900 -0.020 0.000 0.993 2130 G CA -0.021 45.072 45.100 -0.011 0.000 0.661 2130 G HN 0.719 nan 8.290 nan 0.000 0.518 2131 T N -2.185 112.341 114.554 -0.047 0.000 2.909 2131 T HA 0.856 5.206 4.350 -0.000 0.000 0.299 2131 T C -0.486 174.131 174.700 -0.140 0.000 1.073 2131 T CA 0.030 62.088 62.100 -0.070 0.000 0.999 2131 T CB 2.404 71.237 68.868 -0.059 0.000 1.098 2131 T HN 1.759 nan 8.240 nan 0.000 0.477 2132 A N 1.717 124.421 122.820 -0.194 0.000 2.363 2132 A HA 0.713 5.033 4.320 -0.000 0.000 0.296 2132 A C -0.143 177.260 177.584 -0.301 0.000 1.237 2132 A CA -0.770 51.043 52.037 -0.374 0.000 0.773 2132 A CB 0.822 19.362 19.000 -0.767 0.000 1.153 2132 A HN 0.744 nan 8.150 nan 0.000 0.473 2133 S N 1.062 116.618 115.700 -0.240 0.000 2.480 2133 S HA 0.569 5.038 4.470 -0.000 0.000 0.286 2133 S C -0.105 174.402 174.600 -0.154 0.000 1.180 2133 S CA -0.489 57.606 58.200 -0.175 0.000 1.075 2133 S CB 1.372 64.507 63.200 -0.109 0.000 0.996 2133 S HN 0.586 nan 8.310 nan 0.000 0.487 2134 V N 3.744 123.573 119.914 -0.141 0.000 2.417 2134 V HA 0.476 4.596 4.120 -0.000 0.000 0.291 2134 V C -0.334 175.857 176.094 0.161 0.000 1.024 2134 V CA -0.709 61.601 62.300 0.015 0.000 0.861 2134 V CB 1.602 33.434 31.823 0.014 0.000 0.985 2134 V HN 0.658 nan 8.190 nan 0.000 0.436 2135 V N 3.844 123.987 119.914 0.381 0.000 2.417 2135 V HA 0.385 4.505 4.120 -0.000 0.000 0.291 2135 V C -0.164 176.306 176.094 0.626 0.000 1.024 2135 V CA -0.464 62.124 62.300 0.480 0.000 0.861 2135 V CB 1.728 33.760 31.823 0.349 0.000 0.985 2135 V HN 1.029 nan 8.190 nan 0.000 0.436 2136 c N 7.301 126.251 118.600 0.584 0.000 2.298 2136 c HA 0.778 5.348 4.570 -0.000 0.000 0.323 2136 c C -0.478 173.774 174.090 0.270 0.000 1.284 2136 c CA -0.629 55.883 56.329 0.306 0.000 1.577 2136 c CB 0.227 42.710 42.510 -0.046 0.000 2.249 2136 c HN 0.833 nan 8.230 nan 0.000 0.497 2137 L N 7.112 128.504 121.223 0.282 0.000 2.305 2137 L HA 0.714 5.054 4.340 -0.000 0.000 0.284 2137 L C -1.156 175.859 176.870 0.241 0.000 1.013 2137 L CA -0.125 54.904 54.840 0.315 0.000 0.819 2137 L CB 1.229 43.565 42.059 0.462 0.000 1.227 2137 L HN 0.585 nan 8.230 nan 0.000 0.417 2138 L N 5.286 126.631 121.223 0.203 0.000 2.264 2138 L HA 0.482 4.822 4.340 -0.000 0.000 0.287 2138 L C -0.258 176.834 176.870 0.369 0.000 1.039 2138 L CA 0.030 54.962 54.840 0.154 0.000 0.829 2138 L CB 0.797 42.822 42.059 -0.058 0.000 1.211 2138 L HN 0.627 nan 8.230 nan 0.000 0.427 2139 N N 2.663 121.566 118.700 0.338 0.000 2.421 2139 N HA 0.334 5.074 4.740 -0.000 0.000 0.285 2139 N C -0.510 175.182 175.510 0.302 0.000 1.027 2139 N CA -0.319 52.931 53.050 0.333 0.000 0.918 2139 N CB 0.574 39.273 38.487 0.354 0.000 1.152 2139 N HN 0.523 nan 8.380 nan 0.000 0.485 2140 N N 1.538 120.351 118.700 0.189 0.000 2.641 2140 N HA -0.229 4.510 4.740 -0.000 0.000 0.267 2140 N C -1.375 174.219 175.510 0.140 0.000 1.087 2140 N CA 0.426 53.524 53.050 0.081 0.000 0.731 2140 N CB -1.313 37.222 38.487 0.080 0.000 0.886 2140 N HN 0.396 nan 8.380 nan 0.000 0.547 2141 F N -1.057 118.933 119.950 0.066 0.000 2.598 2141 F HA 0.839 5.366 4.527 -0.000 0.000 0.327 2141 F C -0.508 175.442 175.800 0.250 0.000 1.057 2141 F CA -1.373 56.644 58.000 0.027 0.000 0.957 2141 F CB 1.149 39.983 39.000 -0.277 0.000 1.278 2141 F HN 0.028 nan 8.300 nan 0.000 0.484 2142 Y N 2.134 122.649 120.300 0.358 0.000 2.482 2142 Y HA 0.546 5.096 4.550 -0.000 0.000 0.334 2142 Y C -2.947 173.232 175.900 0.465 0.000 1.091 2142 Y CA -2.297 56.024 58.100 0.369 0.000 1.027 2142 Y CB 2.555 41.127 38.460 0.186 0.000 1.306 2142 Y HN 0.521 nan 8.280 nan 0.000 0.446 2143 P HA 0.202 nan 4.420 nan 0.000 0.289 2143 P C 0.025 177.220 177.300 -0.174 0.000 1.299 2143 P CA -0.133 62.400 63.100 -0.946 0.000 0.766 2143 P CB 1.148 32.433 31.700 -0.691 0.000 1.226 2144 R N -0.465 119.784 120.500 -0.418 0.000 2.189 2144 R HA -0.086 4.254 4.340 -0.000 0.000 0.223 2144 R C 0.055 176.350 176.300 -0.008 0.000 1.092 2144 R CA 0.933 56.752 56.100 -0.469 0.000 0.989 2144 R CB -0.260 29.442 30.300 -0.997 0.000 0.876 2144 R HN 0.432 nan 8.270 nan 0.000 0.457 2145 E N 0.591 120.759 120.200 -0.053 0.000 2.292 2145 E HA 0.195 4.545 4.350 -0.000 0.000 0.265 2145 E C -1.090 175.527 176.600 0.027 0.000 1.093 2145 E CA 0.278 56.656 56.400 -0.036 0.000 0.922 2145 E CB 1.403 31.037 29.700 -0.110 0.000 1.001 2145 E HN 0.330 nan 8.360 nan 0.000 0.444 2146 A N 3.500 126.345 122.820 0.042 0.000 2.449 2146 A HA 0.645 4.965 4.320 -0.000 0.000 0.302 2146 A C -0.911 176.643 177.584 -0.050 0.000 1.048 2146 A CA -0.941 51.084 52.037 -0.020 0.000 0.708 2146 A CB 1.312 20.190 19.000 -0.203 0.000 1.274 2146 A HN 0.311 nan 8.150 nan 0.000 0.410 2147 K N 1.429 121.787 120.400 -0.071 0.000 2.235 2147 K HA 0.643 4.963 4.320 -0.000 0.000 0.266 2147 K C -1.434 175.109 176.600 -0.094 0.000 0.980 2147 K CA -0.174 56.075 56.287 -0.064 0.000 0.849 2147 K CB 1.303 33.769 32.500 -0.057 0.000 1.098 2147 K HN 0.458 nan 8.250 nan 0.000 0.445 2148 V N 4.775 124.637 119.914 -0.086 0.000 2.604 2148 V HA 0.490 4.610 4.120 -0.000 0.000 0.305 2148 V C -0.730 175.289 176.094 -0.126 0.000 1.043 2148 V CA -0.773 61.441 62.300 -0.143 0.000 0.888 2148 V CB 1.762 33.501 31.823 -0.140 0.000 0.995 2148 V HN 0.774 nan 8.190 nan 0.000 0.429 2149 Q N 2.389 122.067 119.800 -0.203 0.000 2.331 2149 Q HA 0.431 4.771 4.340 -0.000 0.000 0.272 2149 Q C -1.854 174.021 176.000 -0.208 0.000 1.062 2149 Q CA -0.549 55.183 55.803 -0.119 0.000 0.806 2149 Q CB 3.067 31.768 28.738 -0.063 0.000 1.312 2149 Q HN 0.728 nan 8.270 nan 0.000 0.431 2150 W N 2.253 123.554 121.300 0.003 0.000 2.433 2150 W HA 0.422 5.082 4.660 -0.000 0.000 0.315 2150 W C -0.101 176.399 176.519 -0.031 0.000 1.087 2150 W CA -0.413 56.935 57.345 0.006 0.000 1.205 2150 W CB 1.232 30.714 29.460 0.038 0.000 1.288 2150 W HN 0.154 nan 8.180 nan 0.000 0.504 2151 K N 2.935 123.447 120.400 0.186 0.000 2.426 2151 K HA 0.550 4.870 4.320 -0.000 0.000 0.254 2151 K C -1.325 175.251 176.600 -0.041 0.000 0.936 2151 K CA -1.033 55.276 56.287 0.038 0.000 0.801 2151 K CB 2.420 34.904 32.500 -0.026 0.000 1.139 2151 K HN 0.137 nan 8.250 nan 0.000 0.424 2152 V N 3.410 123.221 119.914 -0.172 0.000 2.334 2152 V HA 0.105 4.224 4.120 -0.000 0.000 0.281 2152 V C -0.182 175.663 176.094 -0.415 0.000 1.016 2152 V CA -0.460 61.576 62.300 -0.440 0.000 0.832 2152 V CB 0.892 32.366 31.823 -0.581 0.000 0.999 2152 V HN 0.867 nan 8.190 nan 0.000 0.439 2153 D N 4.180 124.368 120.400 -0.353 0.000 2.907 2153 D HA -0.199 4.440 4.640 -0.000 0.000 0.226 2153 D C 1.045 177.259 176.300 -0.143 0.000 1.141 2153 D CA 1.381 55.252 54.000 -0.214 0.000 0.779 2153 D CB -1.006 39.695 40.800 -0.165 0.000 1.095 2153 D HN 0.896 nan 8.370 nan 0.000 0.430 2154 N N -2.234 116.386 118.700 -0.133 0.000 2.967 2154 N HA -0.224 4.515 4.740 -0.000 0.000 0.212 2154 N C -0.104 175.357 175.510 -0.081 0.000 0.884 2154 N CA 1.594 54.590 53.050 -0.089 0.000 1.030 2154 N CB -1.137 37.309 38.487 -0.068 0.000 1.018 2154 N HN 0.586 nan 8.380 nan 0.000 0.596 2155 A N 1.224 123.979 122.820 -0.108 0.000 2.354 2155 A HA 0.451 4.770 4.320 -0.000 0.000 0.281 2155 A C 0.390 177.933 177.584 -0.068 0.000 1.174 2155 A CA -0.380 51.603 52.037 -0.090 0.000 0.828 2155 A CB 0.376 19.305 19.000 -0.119 0.000 1.099 2155 A HN 0.338 nan 8.150 nan 0.000 0.516 2156 L N 3.020 124.222 121.223 -0.034 0.000 2.410 2156 L HA 0.167 4.507 4.340 -0.000 0.000 0.273 2156 L C -0.340 176.538 176.870 0.014 0.000 1.152 2156 L CA 0.347 55.185 54.840 -0.002 0.000 0.855 2156 L CB 0.785 42.844 42.059 -0.000 0.000 1.129 2156 L HN 0.700 nan 8.230 nan 0.000 0.463 2157 Q N 3.467 123.303 119.800 0.059 0.000 2.222 2157 Q HA 0.493 4.833 4.340 -0.000 0.000 0.252 2157 Q C -0.533 175.514 176.000 0.079 0.000 0.926 2157 Q CA -0.393 55.449 55.803 0.066 0.000 0.899 2157 Q CB 1.992 30.792 28.738 0.104 0.000 1.250 2157 Q HN 0.719 nan 8.270 nan 0.000 0.441 2158 S N -1.810 113.922 115.700 0.052 0.000 2.543 2158 S HA 0.649 5.119 4.470 -0.000 0.000 0.271 2158 S C 0.383 175.006 174.600 0.037 0.000 1.148 2158 S CA -0.120 58.112 58.200 0.052 0.000 0.914 2158 S CB 1.642 64.865 63.200 0.039 0.000 1.096 2158 S HN 0.937 nan 8.310 nan 0.000 0.471 2159 G N 2.499 111.324 108.800 0.041 0.000 2.176 2159 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.253 2159 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.253 2159 G C 0.153 175.063 174.900 0.017 0.000 0.979 2159 G CA 0.378 45.495 45.100 0.028 0.000 0.641 2159 G HN 1.472 nan 8.290 nan 0.000 0.530 2160 N N -0.058 118.648 118.700 0.009 0.000 2.238 2160 N HA 0.352 5.092 4.740 -0.000 0.000 0.235 2160 N C 0.239 175.712 175.510 -0.062 0.000 1.209 2160 N CA 0.653 53.688 53.050 -0.024 0.000 0.879 2160 N CB 0.262 38.729 38.487 -0.033 0.000 1.136 2160 N HN 0.920 nan 8.380 nan 0.000 0.517 2161 S N -0.903 114.790 115.700 -0.012 0.000 2.599 2161 S HA 0.645 5.115 4.470 -0.000 0.000 0.287 2161 S C -0.929 173.712 174.600 0.070 0.000 1.105 2161 S CA -0.724 57.480 58.200 0.007 0.000 0.899 2161 S CB 2.430 65.690 63.200 0.099 0.000 1.100 2161 S HN 0.121 nan 8.310 nan 0.000 0.482 2162 Q N 0.308 120.162 119.800 0.090 0.000 2.359 2162 Q HA 0.487 4.826 4.340 -0.000 0.000 0.274 2162 Q C -1.342 174.737 176.000 0.132 0.000 1.074 2162 Q CA -0.623 55.236 55.803 0.094 0.000 0.810 2162 Q CB 2.781 31.555 28.738 0.060 0.000 1.342 2162 Q HN 0.754 nan 8.270 nan 0.000 0.427 2163 E N 0.570 120.842 120.200 0.120 0.000 2.221 2163 E HA 0.597 4.947 4.350 -0.000 0.000 0.268 2163 E C -1.224 175.441 176.600 0.107 0.000 0.933 2163 E CA -0.514 55.964 56.400 0.130 0.000 0.809 2163 E CB 2.285 32.057 29.700 0.120 0.000 1.190 2163 E HN 0.303 nan 8.360 nan 0.000 0.406 2164 S N 1.135 116.905 115.700 0.117 0.000 2.541 2164 S HA 0.550 5.020 4.470 -0.000 0.000 0.280 2164 S C -1.428 173.246 174.600 0.124 0.000 1.112 2164 S CA -0.626 57.636 58.200 0.104 0.000 0.925 2164 S CB 1.257 64.510 63.200 0.090 0.000 1.067 2164 S HN 0.227 nan 8.310 nan 0.000 0.479 2165 V N 3.478 123.461 119.914 0.116 0.000 2.656 2165 V HA 0.574 4.694 4.120 -0.000 0.000 0.307 2165 V C 0.624 176.796 176.094 0.129 0.000 1.051 2165 V CA -0.857 61.526 62.300 0.138 0.000 0.893 2165 V CB 1.747 33.645 31.823 0.125 0.000 0.999 2165 V HN 1.023 nan 8.190 nan 0.000 0.426 2166 T N 0.720 115.356 114.554 0.136 0.000 2.766 2166 T HA 0.331 4.681 4.350 -0.000 0.000 0.295 2166 T C 0.083 174.871 174.700 0.148 0.000 1.024 2166 T CA -0.609 61.555 62.100 0.107 0.000 1.018 2166 T CB 0.734 69.639 68.868 0.060 0.000 1.002 2166 T HN 0.617 nan 8.240 nan 0.000 0.532 2167 E N 0.706 120.959 120.200 0.088 0.000 2.409 2167 E HA 0.050 4.400 4.350 -0.000 0.000 0.257 2167 E C 0.271 176.841 176.600 -0.050 0.000 1.150 2167 E CA -0.231 56.219 56.400 0.083 0.000 0.942 2167 E CB 0.428 30.155 29.700 0.045 0.000 0.979 2167 E HN 0.738 nan 8.360 nan 0.000 0.447 2168 Q N 1.596 121.294 119.800 -0.169 0.000 2.286 2168 Q HA -0.093 4.247 4.340 -0.000 0.000 0.290 2168 Q C -0.121 175.685 176.000 -0.323 0.000 1.049 2168 Q CA 0.106 55.562 55.803 -0.577 0.000 0.923 2168 Q CB 0.540 28.968 28.738 -0.516 0.000 1.183 2168 Q HN 0.325 nan 8.270 nan 0.000 0.383 2169 D N 1.874 122.067 120.400 -0.343 0.000 2.425 2169 D HA -0.059 4.581 4.640 -0.000 0.000 0.247 2169 D C 0.649 176.850 176.300 -0.165 0.000 1.147 2169 D CA 0.416 54.297 54.000 -0.199 0.000 0.879 2169 D CB 1.023 41.717 40.800 -0.177 0.000 1.179 2169 D HN 0.720 nan 8.370 nan 0.000 0.456 2170 S N 3.903 119.540 115.700 -0.106 0.000 2.474 2170 S HA -0.109 4.361 4.470 -0.000 0.000 0.235 2170 S C 1.316 175.867 174.600 -0.081 0.000 0.997 2170 S CA 0.582 58.734 58.200 -0.080 0.000 0.949 2170 S CB 0.267 63.443 63.200 -0.042 0.000 0.766 2170 S HN 0.401 nan 8.310 nan 0.000 0.517 2171 K N 1.569 121.919 120.400 -0.084 0.000 2.225 2171 K HA 0.111 4.431 4.320 -0.000 0.000 0.204 2171 K C 1.242 177.789 176.600 -0.089 0.000 1.047 2171 K CA 1.423 57.668 56.287 -0.071 0.000 0.970 2171 K CB -0.486 31.984 32.500 -0.051 0.000 0.939 2171 K HN 0.626 nan 8.250 nan 0.000 0.472 2172 D N -0.822 119.517 120.400 -0.102 0.000 2.398 2172 D HA 0.089 4.729 4.640 -0.000 0.000 0.210 2172 D C -0.143 176.060 176.300 -0.161 0.000 1.094 2172 D CA 0.034 53.969 54.000 -0.108 0.000 0.839 2172 D CB 0.441 41.197 40.800 -0.073 0.000 0.963 2172 D HN -0.095 nan 8.370 nan 0.000 0.506 2173 S N -0.928 114.649 115.700 -0.206 0.000 3.482 2173 S HA -0.164 4.306 4.470 -0.000 0.000 0.294 2173 S C 0.511 174.937 174.600 -0.290 0.000 1.244 2173 S CA 0.943 58.971 58.200 -0.286 0.000 0.911 2173 S CB -2.553 60.451 63.200 -0.326 0.000 1.070 2173 S HN 0.836 nan 8.310 nan 0.000 0.614 2174 T N -1.292 113.108 114.554 -0.257 0.000 2.897 2174 T HA 0.770 5.120 4.350 -0.000 0.000 0.278 2174 T C -0.287 174.117 174.700 -0.493 0.000 0.981 2174 T CA -0.588 61.382 62.100 -0.217 0.000 0.973 2174 T CB 1.037 69.847 68.868 -0.097 0.000 1.092 2174 T HN 0.172 nan 8.240 nan 0.000 0.543 2175 Y N -0.773 119.291 120.300 -0.392 0.000 2.549 2175 Y HA 0.668 5.218 4.550 -0.000 0.000 0.339 2175 Y C 0.509 175.988 175.900 -0.701 0.000 1.053 2175 Y CA -0.807 56.970 58.100 -0.540 0.000 1.105 2175 Y CB 2.600 40.650 38.460 -0.683 0.000 1.258 2175 Y HN 0.786 nan 8.280 nan 0.000 0.478 2176 S N 1.577 117.189 115.700 -0.147 0.000 2.632 2176 S HA 0.763 5.232 4.470 -0.000 0.000 0.289 2176 S C -1.796 172.963 174.600 0.264 0.000 1.115 2176 S CA -0.822 57.438 58.200 0.100 0.000 0.889 2176 S CB 2.120 65.395 63.200 0.126 0.000 1.116 2176 S HN 0.574 nan 8.310 nan 0.000 0.486 2177 L N 1.900 123.365 121.223 0.404 0.000 2.482 2177 L HA 0.728 5.067 4.340 -0.000 0.000 0.263 2177 L C -1.015 176.001 176.870 0.245 0.000 0.957 2177 L CA -0.265 54.767 54.840 0.320 0.000 0.836 2177 L CB 1.998 44.292 42.059 0.391 0.000 1.324 2177 L HN 0.812 nan 8.230 nan 0.000 0.406 2178 S N 2.068 117.888 115.700 0.201 0.000 2.501 2178 S HA 0.751 5.221 4.470 -0.000 0.000 0.301 2178 S C -0.703 174.023 174.600 0.210 0.000 1.096 2178 S CA -0.597 57.726 58.200 0.204 0.000 1.063 2178 S CB 1.843 65.148 63.200 0.174 0.000 1.042 2178 S HN 0.633 nan 8.310 nan 0.000 0.494 2179 S N 1.514 117.377 115.700 0.272 0.000 2.561 2179 S HA 0.661 5.130 4.470 -0.000 0.000 0.303 2179 S C -1.068 173.836 174.600 0.506 0.000 1.110 2179 S CA -0.459 57.961 58.200 0.366 0.000 1.034 2179 S CB 1.095 64.515 63.200 0.367 0.000 1.010 2179 S HN 0.814 nan 8.310 nan 0.000 0.482 2180 T N 5.195 119.944 114.554 0.325 0.000 2.791 2180 T HA 0.422 4.772 4.350 -0.000 0.000 0.288 2180 T C -0.805 173.844 174.700 -0.085 0.000 0.999 2180 T CA -0.384 61.806 62.100 0.150 0.000 0.952 2180 T CB 0.928 69.846 68.868 0.082 0.000 0.938 2180 T HN 0.535 nan 8.240 nan 0.000 0.444 2181 L N 4.182 125.139 121.223 -0.444 0.000 2.275 2181 L HA 0.614 4.954 4.340 -0.000 0.000 0.288 2181 L C -0.279 176.387 176.870 -0.339 0.000 1.046 2181 L CA 0.311 54.757 54.840 -0.656 0.000 0.805 2181 L CB 1.001 42.220 42.059 -1.400 0.000 1.193 2181 L HN 0.566 nan 8.230 nan 0.000 0.426 2182 T N 6.502 120.930 114.554 -0.209 0.000 2.809 2182 T HA 0.741 5.091 4.350 -0.000 0.000 0.284 2182 T C -0.818 173.835 174.700 -0.078 0.000 0.992 2182 T CA -0.322 61.700 62.100 -0.130 0.000 0.957 2182 T CB 0.976 69.792 68.868 -0.087 0.000 0.942 2182 T HN 0.386 nan 8.240 nan 0.000 0.439 2183 L N 1.530 122.721 121.223 -0.053 0.000 2.376 2183 L HA 0.701 5.041 4.340 -0.000 0.000 0.258 2183 L C 0.601 177.479 176.870 0.014 0.000 1.013 2183 L CA -1.152 53.699 54.840 0.018 0.000 0.822 2183 L CB 1.477 43.604 42.059 0.113 0.000 1.388 2183 L HN 0.665 nan 8.230 nan 0.000 0.413 2184 S N -0.539 115.185 115.700 0.040 0.000 2.576 2184 S HA 0.126 4.596 4.470 -0.000 0.000 0.272 2184 S C 0.959 175.605 174.600 0.076 0.000 1.352 2184 S CA -0.160 58.062 58.200 0.037 0.000 1.021 2184 S CB 0.668 63.892 63.200 0.040 0.000 0.887 2184 S HN 0.786 nan 8.310 nan 0.000 0.542 2185 K N 1.037 121.472 120.400 0.058 0.000 2.103 2185 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 2185 K C 2.219 178.909 176.600 0.151 0.000 1.048 2185 K CA 1.330 57.683 56.287 0.108 0.000 0.930 2185 K CB -0.840 31.698 32.500 0.064 0.000 0.716 2185 K HN 0.786 nan 8.250 nan 0.000 0.444 2186 A N 1.477 124.353 122.820 0.094 0.000 1.902 2186 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 2186 A C 1.681 179.314 177.584 0.081 0.000 1.181 2186 A CA 1.960 54.040 52.037 0.071 0.000 0.623 2186 A CB -0.455 18.571 19.000 0.043 0.000 0.818 2186 A HN 0.362 nan 8.150 nan 0.000 0.443 2187 D N -2.010 118.460 120.400 0.117 0.000 2.183 2187 D HA -0.093 4.547 4.640 -0.000 0.000 0.203 2187 D C 1.635 178.092 176.300 0.262 0.000 0.969 2187 D CA 1.144 55.235 54.000 0.152 0.000 0.842 2187 D CB -0.336 40.563 40.800 0.166 0.000 0.957 2187 D HN 0.572 nan 8.370 nan 0.000 0.484 2188 Y N 2.084 122.472 120.300 0.147 0.000 2.114 2188 Y HA -0.138 4.412 4.550 -0.000 0.000 0.284 2188 Y C 1.613 177.637 175.900 0.207 0.000 1.143 2188 Y CA 1.543 59.763 58.100 0.199 0.000 1.135 2188 Y CB -0.100 38.392 38.460 0.054 0.000 0.980 2188 Y HN -0.070 nan 8.280 nan 0.000 0.499 2189 E N 0.035 120.269 120.200 0.056 0.000 2.485 2189 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 2189 E C 1.411 177.960 176.600 -0.085 0.000 1.098 2189 E CA 0.119 56.481 56.400 -0.063 0.000 0.878 2189 E CB 0.000 29.718 29.700 0.029 0.000 0.939 2189 E HN 0.399 nan 8.360 nan 0.000 0.503 2190 K N 0.338 120.661 120.400 -0.129 0.000 2.358 2190 K HA 0.037 4.357 4.320 -0.000 0.000 0.197 2190 K C 0.010 176.268 176.600 -0.570 0.000 1.025 2190 K CA 0.223 56.315 56.287 -0.325 0.000 1.104 2190 K CB 0.477 32.745 32.500 -0.386 0.000 0.855 2190 K HN 0.073 nan 8.250 nan 0.000 0.531 2191 H N -1.031 118.024 119.070 -0.025 0.000 2.949 2191 H HA 0.166 4.722 4.556 -0.000 0.000 0.356 2191 H C -0.022 175.266 175.328 -0.066 0.000 1.212 2191 H CA -0.598 55.398 56.048 -0.087 0.000 1.136 2191 H CB 2.098 31.744 29.762 -0.193 0.000 1.869 2191 H HN -0.163 nan 8.280 nan 0.000 0.556 2192 K N 0.607 121.010 120.400 0.005 0.000 2.274 2192 K HA 0.158 4.478 4.320 -0.000 0.000 0.219 2192 K C 0.012 176.591 176.600 -0.035 0.000 1.058 2192 K CA 0.332 56.620 56.287 0.002 0.000 0.920 2192 K CB 0.564 33.053 32.500 -0.018 0.000 1.124 2192 K HN 0.161 nan 8.250 nan 0.000 0.464 2193 V N 2.322 122.119 119.914 -0.195 0.000 2.439 2193 V HA 0.321 4.441 4.120 -0.000 0.000 0.282 2193 V C -1.689 174.127 176.094 -0.464 0.000 1.039 2193 V CA -0.583 61.578 62.300 -0.232 0.000 0.913 2193 V CB 0.611 32.340 31.823 -0.157 0.000 0.983 2193 V HN 0.251 nan 8.190 nan 0.000 0.460 2194 Y N 5.325 125.344 120.300 -0.470 0.000 2.328 2194 Y HA 0.772 5.322 4.550 -0.000 0.000 0.333 2194 Y C 0.357 176.144 175.900 -0.188 0.000 0.958 2194 Y CA -0.258 57.639 58.100 -0.340 0.000 1.167 2194 Y CB 1.982 40.144 38.460 -0.496 0.000 1.151 2194 Y HN 0.849 nan 8.280 nan 0.000 0.470 2195 A N 2.130 125.016 122.820 0.110 0.000 2.414 2195 A HA 0.658 4.978 4.320 -0.000 0.000 0.306 2195 A C -1.450 176.101 177.584 -0.054 0.000 1.054 2195 A CA -0.721 51.334 52.037 0.030 0.000 0.724 2195 A CB 1.090 20.061 19.000 -0.049 0.000 1.267 2195 A HN 0.840 nan 8.150 nan 0.000 0.418 2196 c N 2.057 120.492 118.600 -0.275 0.000 2.298 2196 c HA 0.696 5.265 4.570 -0.000 0.000 0.323 2196 c C -0.130 173.740 174.090 -0.366 0.000 1.284 2196 c CA -0.335 55.617 56.329 -0.628 0.000 1.577 2196 c CB -0.244 41.782 42.510 -0.807 0.000 2.249 2196 c HN 0.908 nan 8.230 nan 0.000 0.497 2197 E N 4.415 124.419 120.200 -0.328 0.000 2.151 2197 E HA 0.600 4.950 4.350 -0.000 0.000 0.275 2197 E C -1.344 175.130 176.600 -0.210 0.000 0.936 2197 E CA -0.371 55.901 56.400 -0.214 0.000 0.777 2197 E CB 1.468 31.080 29.700 -0.148 0.000 1.108 2197 E HN 0.642 nan 8.360 nan 0.000 0.401 2198 V N 4.220 124.025 119.914 -0.182 0.000 2.409 2198 V HA 0.319 4.439 4.120 -0.000 0.000 0.291 2198 V C -0.234 175.784 176.094 -0.126 0.000 1.020 2198 V CA -0.611 61.584 62.300 -0.176 0.000 0.848 2198 V CB 1.830 33.529 31.823 -0.207 0.000 0.990 2198 V HN 0.726 nan 8.190 nan 0.000 0.430 2199 T N 4.860 119.351 114.554 -0.104 0.000 2.823 2199 T HA 0.609 4.959 4.350 -0.000 0.000 0.279 2199 T C -0.795 173.892 174.700 -0.022 0.000 0.998 2199 T CA -0.332 61.729 62.100 -0.065 0.000 0.994 2199 T CB 0.760 69.589 68.868 -0.066 0.000 0.960 2199 T HN 0.773 nan 8.240 nan 0.000 0.448 2200 H N 1.327 120.321 119.070 -0.127 0.000 3.068 2200 H HA 0.169 4.725 4.556 -0.000 0.000 0.342 2200 H C 0.427 175.715 175.328 -0.067 0.000 1.284 2200 H CA -0.438 55.536 56.048 -0.123 0.000 1.181 2200 H CB 1.991 31.640 29.762 -0.187 0.000 1.898 2200 H HN 0.692 nan 8.280 nan 0.000 0.540 2201 Q N 2.156 121.660 119.800 -0.493 0.000 2.135 2201 Q HA -0.077 4.263 4.340 -0.000 0.000 0.204 2201 Q C 1.406 177.414 176.000 0.014 0.000 0.981 2201 Q CA 2.024 57.698 55.803 -0.216 0.000 0.856 2201 Q CB -0.227 28.351 28.738 -0.267 0.000 0.902 2201 Q HN 0.802 nan 8.270 nan 0.000 0.425 2202 G N 0.173 109.130 108.800 0.261 0.000 2.650 2202 G HA2 0.069 4.028 3.960 -0.000 0.000 0.214 2202 G HA3 0.069 4.028 3.960 -0.000 0.000 0.214 2202 G C 0.335 175.313 174.900 0.130 0.000 1.136 2202 G CA -0.078 45.164 45.100 0.237 0.000 0.789 2202 G HN 0.179 nan 8.290 nan 0.000 0.536 2203 L N 0.612 121.901 121.223 0.109 0.000 2.309 2203 L HA 0.301 4.641 4.340 -0.000 0.000 0.282 2203 L C 1.255 178.133 176.870 0.013 0.000 1.036 2203 L CA -0.680 54.181 54.840 0.035 0.000 0.806 2203 L CB 2.045 44.109 42.059 0.008 0.000 1.220 2203 L HN -0.034 nan 8.230 nan 0.000 0.429 2204 S N 0.070 115.770 115.700 0.000 0.000 2.395 2204 S HA 0.021 4.491 4.470 -0.000 0.000 0.225 2204 S C 0.521 175.112 174.600 -0.016 0.000 1.027 2204 S CA 0.385 58.581 58.200 -0.007 0.000 0.965 2204 S CB 0.144 63.340 63.200 -0.007 0.000 0.812 2204 S HN 0.651 nan 8.310 nan 0.000 0.482 2205 S N 1.080 116.767 115.700 -0.023 0.000 2.549 2205 S HA 0.522 4.991 4.470 -0.000 0.000 0.280 2205 S C -2.910 171.665 174.600 -0.041 0.000 1.109 2205 S CA -1.275 56.907 58.200 -0.031 0.000 0.905 2205 S CB 1.516 64.698 63.200 -0.031 0.000 1.081 2205 S HN -0.028 nan 8.310 nan 0.000 0.477 2206 P HA 0.077 nan 4.420 nan 0.000 0.263 2206 P C -1.140 176.115 177.300 -0.074 0.000 1.175 2206 P CA -0.063 62.999 63.100 -0.064 0.000 0.761 2206 P CB 0.278 31.939 31.700 -0.065 0.000 0.794 2207 V N 4.128 123.985 119.914 -0.095 0.000 2.427 2207 V HA 0.292 4.412 4.120 -0.000 0.000 0.286 2207 V C 0.291 176.310 176.094 -0.124 0.000 1.034 2207 V CA -0.028 62.208 62.300 -0.107 0.000 0.893 2207 V CB 1.616 33.364 31.823 -0.124 0.000 0.982 2207 V HN 0.514 nan 8.190 nan 0.000 0.452 2208 T N 5.630 120.119 114.554 -0.109 0.000 2.791 2208 T HA 0.435 4.785 4.350 -0.000 0.000 0.288 2208 T C -0.336 174.303 174.700 -0.101 0.000 0.999 2208 T CA -0.796 61.237 62.100 -0.112 0.000 0.952 2208 T CB 0.932 69.747 68.868 -0.088 0.000 0.938 2208 T HN 0.370 nan 8.240 nan 0.000 0.444 2209 K N 2.625 122.957 120.400 -0.113 0.000 2.159 2209 K HA 0.739 5.059 4.320 -0.000 0.000 0.266 2209 K C -0.014 176.578 176.600 -0.012 0.000 0.975 2209 K CA -0.546 55.699 56.287 -0.071 0.000 0.865 2209 K CB 1.890 34.334 32.500 -0.094 0.000 1.087 2209 K HN 0.819 nan 8.250 nan 0.000 0.446 2210 S N 1.193 116.920 115.700 0.044 0.000 2.638 2210 S HA 0.833 5.303 4.470 -0.000 0.000 0.274 2210 S C -0.949 173.773 174.600 0.203 0.000 1.157 2210 S CA -0.961 57.283 58.200 0.074 0.000 0.826 2210 S CB 1.263 64.456 63.200 -0.012 0.000 1.139 2210 S HN 0.499 nan 8.310 nan 0.000 0.474 2211 F N -0.953 119.076 119.950 0.132 0.000 2.654 2211 F HA 0.737 5.264 4.527 -0.000 0.000 0.308 2211 F C -1.516 174.379 175.800 0.159 0.000 1.108 2211 F CA -1.065 57.010 58.000 0.125 0.000 0.957 2211 F CB 0.928 40.005 39.000 0.127 0.000 1.309 2211 F HN 0.455 nan 8.300 nan 0.000 0.446 2212 N N 2.297 121.167 118.700 0.284 0.000 2.419 2212 N HA 0.214 4.954 4.740 -0.000 0.000 0.264 2212 N C -0.578 175.149 175.510 0.361 0.000 1.031 2212 N CA -0.536 52.631 53.050 0.195 0.000 0.951 2212 N CB 1.142 39.705 38.487 0.126 0.000 1.101 2212 N HN 0.567 nan 8.380 nan 0.000 0.488 2213 R N 2.045 122.735 120.500 0.315 0.000 2.480 2213 R HA 0.197 4.537 4.340 -0.000 0.000 0.303 2213 R C 0.588 176.991 176.300 0.172 0.000 0.985 2213 R CA 0.833 57.114 56.100 0.302 0.000 1.051 2213 R CB -0.706 29.641 30.300 0.078 0.000 0.935 2213 R HN 0.828 nan 8.270 nan 0.000 0.410 2214 G N 0.000 108.902 108.800 0.170 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 45.165 45.100 0.108 0.000 0.502 2214 G HN 0.000 nan 8.290 nan 0.000 0.925