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 2ny4_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 0.000 176.314 176.300 0.023 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 3.024 123.610 120.570 0.027 0.000 2.452 2002 I HA 0.239 4.409 4.170 -0.000 0.000 0.287 2002 I C 0.257 176.392 176.117 0.030 0.000 1.079 2002 I CA -0.673 60.644 61.300 0.029 0.000 1.387 2002 I CB 1.195 39.211 38.000 0.028 0.000 1.404 2002 I HN 0.188 nan 8.210 nan 0.000 0.522 2003 V N 7.726 127.660 119.914 0.034 0.000 2.407 2003 V HA 0.324 4.444 4.120 -0.000 0.000 0.278 2003 V C 0.354 176.475 176.094 0.045 0.000 1.037 2003 V CA -0.573 61.752 62.300 0.042 0.000 0.900 2003 V CB 1.409 33.258 31.823 0.043 0.000 0.983 2003 V HN 0.569 nan 8.190 nan 0.000 0.459 2004 M N 3.944 123.573 119.600 0.049 0.000 2.180 2004 M HA 0.439 4.919 4.480 -0.000 0.000 0.350 2004 M C -0.151 176.194 176.300 0.075 0.000 1.125 2004 M CA -0.136 55.193 55.300 0.048 0.000 1.031 2004 M CB 1.085 33.697 32.600 0.020 0.000 1.623 2004 M HN 0.530 nan 8.290 nan 0.000 0.451 2005 T N 3.737 118.338 114.554 0.079 0.000 2.792 2005 T HA 0.521 4.871 4.350 -0.000 0.000 0.280 2005 T C -0.130 174.635 174.700 0.107 0.000 0.990 2005 T CA -0.649 61.505 62.100 0.090 0.000 0.960 2005 T CB 1.699 70.615 68.868 0.079 0.000 0.939 2005 T HN 0.499 nan 8.240 nan 0.000 0.439 2006 Q N 1.595 121.468 119.800 0.121 0.000 2.266 2006 Q HA 0.735 5.074 4.340 -0.000 0.000 0.261 2006 Q C -0.568 175.512 176.000 0.133 0.000 0.985 2006 Q CA -0.899 54.994 55.803 0.150 0.000 0.873 2006 Q CB 1.944 30.786 28.738 0.173 0.000 1.306 2006 Q HN 0.801 nan 8.270 nan 0.000 0.447 2007 S N 0.592 116.378 115.700 0.143 0.000 2.564 2007 S HA 0.707 5.177 4.470 -0.000 0.000 0.274 2007 S C -2.789 171.875 174.600 0.107 0.000 1.124 2007 S CA -1.438 56.828 58.200 0.109 0.000 0.869 2007 S CB 1.925 65.178 63.200 0.088 0.000 1.105 2007 S HN 0.339 nan 8.310 nan 0.000 0.472 2008 P HA 0.381 nan 4.420 nan 0.000 0.277 2008 P C 0.766 178.115 177.300 0.082 0.000 1.271 2008 P CA -0.455 62.690 63.100 0.074 0.000 0.795 2008 P CB 0.592 32.328 31.700 0.061 0.000 1.101 2009 A N 0.565 123.428 122.820 0.072 0.000 1.930 2009 A HA 0.008 4.328 4.320 -0.000 0.000 0.217 2009 A C 0.940 178.568 177.584 0.074 0.000 1.175 2009 A CA 1.554 53.634 52.037 0.071 0.000 0.627 2009 A CB -1.075 17.961 19.000 0.059 0.000 0.815 2009 A HN 0.607 nan 8.150 nan 0.000 0.443 2010 T N -0.316 114.281 114.554 0.072 0.000 2.848 2010 T HA 0.542 4.891 4.350 -0.000 0.000 0.285 2010 T C -1.296 173.459 174.700 0.091 0.000 0.995 2010 T CA -0.324 61.828 62.100 0.086 0.000 0.970 2010 T CB 1.616 70.527 68.868 0.072 0.000 0.976 2010 T HN 0.188 nan 8.240 nan 0.000 0.441 2011 L N 2.923 124.214 121.223 0.114 0.000 2.333 2011 L HA 0.692 5.032 4.340 -0.000 0.000 0.280 2011 L C -0.562 176.402 176.870 0.156 0.000 1.004 2011 L CA -0.108 54.797 54.840 0.108 0.000 0.820 2011 L CB 1.819 43.924 42.059 0.076 0.000 1.247 2011 L HN 0.571 nan 8.230 nan 0.000 0.416 2012 S N 3.977 119.768 115.700 0.151 0.000 2.438 2012 S HA 0.784 5.254 4.470 -0.000 0.000 0.316 2012 S C -0.758 173.946 174.600 0.174 0.000 1.084 2012 S CA -0.541 57.777 58.200 0.195 0.000 1.107 2012 S CB 1.321 64.645 63.200 0.208 0.000 0.981 2012 S HN 0.404 nan 8.310 nan 0.000 0.466 2013 V N 2.171 122.224 119.914 0.232 0.000 2.709 2013 V HA 0.480 4.600 4.120 -0.000 0.000 0.308 2013 V C 0.295 176.516 176.094 0.211 0.000 1.062 2013 V CA -0.862 61.557 62.300 0.198 0.000 0.901 2013 V CB 2.140 34.066 31.823 0.172 0.000 1.003 2013 V HN 0.772 nan 8.190 nan 0.000 0.425 2014 S N 4.295 120.066 115.700 0.118 0.000 2.564 2014 S HA 0.347 4.817 4.470 -0.000 0.000 0.278 2014 S C -2.377 172.310 174.600 0.146 0.000 1.333 2014 S CA -0.844 57.403 58.200 0.077 0.000 1.048 2014 S CB 0.794 64.014 63.200 0.034 0.000 0.900 2014 S HN 0.585 nan 8.310 nan 0.000 0.505 2015 P HA 0.167 nan 4.420 nan 0.000 0.262 2015 P C 0.765 178.122 177.300 0.096 0.000 1.182 2015 P CA 1.055 64.274 63.100 0.198 0.000 0.761 2015 P CB 0.225 31.989 31.700 0.107 0.000 0.795 2016 G N 1.505 110.346 108.800 0.068 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 0.117 175.005 174.900 -0.020 0.000 0.979 2016 G CA -0.213 44.891 45.100 0.007 0.000 0.641 2016 G HN 0.544 nan 8.290 nan 0.000 0.530 2017 E N -0.351 119.843 120.200 -0.010 0.000 2.267 2017 E HA 0.536 4.886 4.350 -0.000 0.000 0.258 2017 E C 0.475 177.032 176.600 -0.072 0.000 1.074 2017 E CA -1.016 55.367 56.400 -0.029 0.000 0.915 2017 E CB 1.188 30.887 29.700 -0.003 0.000 1.186 2017 E HN 0.304 nan 8.360 nan 0.000 0.439 2018 R N 0.221 120.674 120.500 -0.078 0.000 2.490 2018 R HA 0.439 4.779 4.340 -0.000 0.000 0.280 2018 R C -1.298 174.931 176.300 -0.118 0.000 1.077 2018 R CA -0.035 55.995 56.100 -0.116 0.000 1.065 2018 R CB 0.710 30.951 30.300 -0.099 0.000 1.003 2018 R HN 0.468 nan 8.270 nan 0.000 0.470 2019 A N 2.784 125.499 122.820 -0.176 0.000 2.356 2019 A HA 0.491 4.811 4.320 -0.000 0.000 0.310 2019 A C -1.122 176.343 177.584 -0.199 0.000 1.075 2019 A CA -0.623 51.310 52.037 -0.174 0.000 0.746 2019 A CB 2.039 20.902 19.000 -0.229 0.000 1.221 2019 A HN 0.697 nan 8.150 nan 0.000 0.443 2020 T N 3.007 117.473 114.554 -0.148 0.000 2.815 2020 T HA 0.543 4.893 4.350 -0.000 0.000 0.289 2020 T C -0.829 173.799 174.700 -0.120 0.000 1.000 2020 T CA -0.125 61.888 62.100 -0.145 0.000 0.958 2020 T CB 0.397 69.210 68.868 -0.091 0.000 0.944 2020 T HN 0.389 nan 8.240 nan 0.000 0.442 2021 L N 2.479 123.595 121.223 -0.178 0.000 2.325 2021 L HA 0.731 5.071 4.340 -0.000 0.000 0.278 2021 L C 0.439 177.352 176.870 0.072 0.000 1.023 2021 L CA -0.377 54.412 54.840 -0.084 0.000 0.811 2021 L CB 1.908 43.852 42.059 -0.193 0.000 1.249 2021 L HN 0.555 nan 8.230 nan 0.000 0.431 2022 S N 1.313 117.142 115.700 0.215 0.000 2.537 2022 S HA 0.744 5.214 4.470 -0.000 0.000 0.301 2022 S C -1.097 173.748 174.600 0.408 0.000 1.092 2022 S CA -0.509 57.869 58.200 0.297 0.000 1.048 2022 S CB 1.220 64.521 63.200 0.168 0.000 1.053 2022 S HN 0.787 nan 8.310 nan 0.000 0.501 2023 c N 5.356 124.204 118.600 0.414 0.000 2.551 2023 c HA 0.741 5.311 4.570 -0.000 0.000 0.332 2023 c C -0.930 173.318 174.090 0.263 0.000 1.139 2023 c CA -0.534 55.952 56.329 0.262 0.000 1.328 2023 c CB 0.226 42.746 42.510 0.017 0.000 1.903 2023 c HN 1.073 nan 8.230 nan 0.000 0.459 2024 R N 3.645 124.252 120.500 0.177 0.000 2.670 2024 R HA 0.802 5.141 4.340 -0.000 0.000 0.289 2024 R C -0.533 175.847 176.300 0.133 0.000 0.965 2024 R CA -0.328 55.866 56.100 0.156 0.000 0.899 2024 R CB 2.015 32.373 30.300 0.098 0.000 1.173 2024 R HN 0.851 nan 8.270 nan 0.000 0.456 2025 A N 0.631 123.538 122.820 0.144 0.000 2.325 2025 A HA 0.316 4.635 4.320 -0.000 0.000 0.333 2025 A C 0.855 178.480 177.584 0.069 0.000 1.155 2025 A CA -0.638 51.461 52.037 0.104 0.000 0.814 2025 A CB 1.189 20.271 19.000 0.137 0.000 1.206 2025 A HN 0.868 nan 8.150 nan 0.000 0.482 2026 S N 0.313 116.044 115.700 0.052 0.000 2.515 2026 S HA 0.053 4.523 4.470 -0.000 0.000 0.231 2026 S C 0.425 175.046 174.600 0.035 0.000 0.987 2026 S CA 0.902 59.126 58.200 0.040 0.000 0.936 2026 S CB -0.542 62.679 63.200 0.036 0.000 0.766 2026 S HN 0.933 nan 8.310 nan 0.000 0.528 2027 E N -0.275 119.949 120.200 0.040 0.000 2.447 2027 E HA 0.462 4.812 4.350 -0.000 0.000 0.279 2027 E C -1.157 175.469 176.600 0.044 0.000 1.053 2027 E CA -0.998 55.422 56.400 0.034 0.000 0.840 2027 E CB 0.611 30.329 29.700 0.029 0.000 1.409 2027 E HN -0.064 nan 8.360 nan 0.000 0.461 2028 S N -0.138 115.583 115.700 0.036 0.000 2.537 2028 S HA 0.107 4.577 4.470 -0.000 0.000 0.286 2028 S C 0.632 175.264 174.600 0.053 0.000 1.299 2028 S CA 0.135 58.362 58.200 0.044 0.000 1.067 2028 S CB 0.394 63.609 63.200 0.025 0.000 0.864 2028 S HN 0.835 nan 8.310 nan 0.000 0.494 2029 V N 1.988 121.954 119.914 0.087 0.000 3.159 2029 V HA 0.385 4.505 4.120 -0.000 0.000 0.333 2029 V C 0.743 176.849 176.094 0.019 0.000 1.424 2029 V CA 0.231 62.545 62.300 0.025 0.000 1.125 2029 V CB -1.260 30.537 31.823 -0.043 0.000 1.075 2029 V HN 0.931 nan 8.190 nan 0.000 0.482 2030 S N 1.728 117.471 115.700 0.071 0.000 4.112 2030 S HA -0.319 4.151 4.470 -0.000 0.000 0.602 2030 S C 1.158 175.846 174.600 0.147 0.000 1.939 2030 S CA 1.936 60.176 58.200 0.068 0.000 4.230 2030 S CB -1.687 61.521 63.200 0.014 0.000 0.245 2030 S HN 0.855 nan 8.310 nan 0.000 0.530 2031 S N 1.525 117.257 115.700 0.053 0.000 2.650 2031 S HA 0.229 4.699 4.470 -0.000 0.000 0.240 2031 S C -0.674 173.835 174.600 -0.153 0.000 1.007 2031 S CA -0.269 57.970 58.200 0.066 0.000 0.984 2031 S CB 0.200 63.446 63.200 0.075 0.000 0.910 2031 S HN 0.488 nan 8.310 nan 0.000 0.509 2032 D N 2.837 123.022 120.400 -0.359 0.000 2.608 2032 D HA 0.168 4.808 4.640 -0.000 0.000 0.224 2032 D C -0.566 174.994 176.300 -1.233 0.000 1.123 2032 D CA 0.245 53.667 54.000 -0.964 0.000 1.030 2032 D CB 0.150 40.382 40.800 -0.946 0.000 1.093 2032 D HN 0.202 nan 8.370 nan 0.000 0.497 2033 L N 1.164 121.947 121.223 -0.733 0.000 2.438 2033 L HA 0.665 5.005 4.340 -0.000 0.000 0.270 2033 L C -1.387 175.360 176.870 -0.204 0.000 0.972 2033 L CA -0.554 53.912 54.840 -0.624 0.000 0.831 2033 L CB 1.794 43.136 42.059 -1.196 0.000 1.273 2033 L HN 0.075 nan 8.230 nan 0.000 0.405 2034 A N 4.224 126.981 122.820 -0.105 0.000 2.380 2034 A HA 0.817 5.137 4.320 -0.000 0.000 0.315 2034 A C -2.071 175.356 177.584 -0.262 0.000 1.101 2034 A CA -0.496 51.505 52.037 -0.061 0.000 0.771 2034 A CB 1.112 20.113 19.000 0.002 0.000 1.287 2034 A HN 0.732 nan 8.150 nan 0.000 0.436 2035 W N 0.130 121.315 121.300 -0.192 0.000 2.632 2035 W HA 0.667 5.327 4.660 -0.000 0.000 0.328 2035 W C -1.161 175.204 176.519 -0.257 0.000 1.044 2035 W CA 0.080 57.394 57.345 -0.052 0.000 1.225 2035 W CB 1.576 31.064 29.460 0.047 0.000 1.396 2035 W HN 0.616 nan 8.180 nan 0.000 0.499 2036 Y N 1.071 121.654 120.300 0.471 0.000 2.499 2036 Y HA 0.382 4.932 4.550 -0.000 0.000 0.347 2036 Y C -0.036 176.001 175.900 0.228 0.000 0.987 2036 Y CA -1.342 56.940 58.100 0.303 0.000 1.044 2036 Y CB 2.108 40.730 38.460 0.271 0.000 1.245 2036 Y HN 0.278 nan 8.280 nan 0.000 0.461 2037 Q N 2.577 122.473 119.800 0.160 0.000 2.312 2037 Q HA 0.416 4.756 4.340 -0.000 0.000 0.263 2037 Q C -1.551 174.409 176.000 -0.066 0.000 0.995 2037 Q CA -0.831 54.844 55.803 -0.214 0.000 0.853 2037 Q CB 1.972 30.534 28.738 -0.294 0.000 1.300 2037 Q HN 0.813 nan 8.270 nan 0.000 0.448 2038 Q N 3.253 122.987 119.800 -0.110 0.000 2.285 2038 Q HA 0.376 4.716 4.340 -0.000 0.000 0.269 2038 Q C -1.630 174.358 176.000 -0.021 0.000 1.030 2038 Q CA -0.537 55.268 55.803 0.003 0.000 0.788 2038 Q CB 1.712 30.529 28.738 0.131 0.000 1.266 2038 Q HN 0.527 nan 8.270 nan 0.000 0.438 2039 K N 3.479 123.878 120.400 -0.003 0.000 2.118 2039 K HA 0.508 4.828 4.320 -0.000 0.000 0.254 2039 K C -2.526 174.092 176.600 0.029 0.000 0.961 2039 K CA -2.041 54.257 56.287 0.018 0.000 0.876 2039 K CB 1.153 33.667 32.500 0.023 0.000 1.077 2039 K HN 0.398 nan 8.250 nan 0.000 0.440 2040 P HA -0.091 nan 4.420 nan 0.000 0.260 2040 P C 0.516 177.830 177.300 0.024 0.000 1.172 2040 P CA 1.138 64.260 63.100 0.038 0.000 0.760 2040 P CB 0.331 32.057 31.700 0.044 0.000 0.773 2041 G N 1.930 110.741 108.800 0.018 0.000 2.205 2041 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.261 2041 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.261 2041 G C 0.050 174.952 174.900 0.002 0.000 0.980 2041 G CA -0.171 44.934 45.100 0.008 0.000 0.632 2041 G HN 0.580 nan 8.290 nan 0.000 0.533 2042 Q N -0.096 119.706 119.800 0.004 0.000 2.297 2042 Q HA 0.742 5.082 4.340 -0.000 0.000 0.269 2042 Q C 0.343 176.336 176.000 -0.011 0.000 1.051 2042 Q CA -0.379 55.423 55.803 -0.002 0.000 0.869 2042 Q CB 1.908 30.649 28.738 0.005 0.000 1.346 2042 Q HN 0.697 nan 8.270 nan 0.000 0.457 2043 A N 1.830 124.640 122.820 -0.017 0.000 2.386 2043 A HA 0.411 4.731 4.320 -0.000 0.000 0.248 2043 A C -2.189 175.386 177.584 -0.015 0.000 1.082 2043 A CA -0.943 51.075 52.037 -0.031 0.000 0.789 2043 A CB -0.511 18.472 19.000 -0.029 0.000 1.025 2043 A HN 0.392 nan 8.150 nan 0.000 0.490 2044 P HA 0.178 nan 4.420 nan 0.000 0.269 2044 P C -0.404 176.955 177.300 0.097 0.000 1.217 2044 P CA 0.031 63.147 63.100 0.027 0.000 0.783 2044 P CB 0.382 32.032 31.700 -0.085 0.000 0.898 2045 R N 2.446 123.046 120.500 0.168 0.000 2.513 2045 R HA 0.406 4.746 4.340 -0.000 0.000 0.301 2045 R C -1.229 175.198 176.300 0.212 0.000 0.968 2045 R CA -1.025 55.160 56.100 0.142 0.000 0.872 2045 R CB 0.741 31.062 30.300 0.035 0.000 1.177 2045 R HN 0.347 nan 8.270 nan 0.000 0.444 2046 L N 5.636 126.972 121.223 0.189 0.000 2.462 2046 L HA 0.144 4.484 4.340 -0.000 0.000 0.272 2046 L C -0.025 176.810 176.870 -0.059 0.000 1.166 2046 L CA 0.561 55.393 54.840 -0.013 0.000 0.880 2046 L CB 0.734 42.803 42.059 0.016 0.000 1.142 2046 L HN 0.860 nan 8.230 nan 0.000 0.473 2047 L N 5.322 126.483 121.223 -0.103 0.000 2.433 2047 L HA 0.322 4.662 4.340 -0.000 0.000 0.200 2047 L C -0.064 176.791 176.870 -0.025 0.000 1.059 2047 L CA 0.038 54.817 54.840 -0.102 0.000 0.835 2047 L CB 0.130 42.121 42.059 -0.113 0.000 1.076 2047 L HN 0.434 nan 8.230 nan 0.000 0.481 2048 I N -0.292 120.299 120.570 0.035 0.000 2.619 2048 I HA 0.295 4.465 4.170 -0.000 0.000 0.292 2048 I C -1.148 175.033 176.117 0.107 0.000 1.100 2048 I CA -0.635 60.703 61.300 0.064 0.000 1.043 2048 I CB 1.850 39.970 38.000 0.200 0.000 1.239 2048 I HN 0.026 nan 8.210 nan 0.000 0.420 2049 Y N 0.996 121.315 120.300 0.032 0.000 2.634 2049 Y HA 0.769 5.319 4.550 -0.000 0.000 0.340 2049 Y C 0.869 176.829 175.900 0.099 0.000 1.058 2049 Y CA -1.158 56.974 58.100 0.053 0.000 1.081 2049 Y CB 1.261 39.723 38.460 0.003 0.000 1.295 2049 Y HN 0.777 nan 8.280 nan 0.000 0.487 2050 G N 0.420 109.405 108.800 0.309 0.000 2.283 2050 G HA2 0.033 3.993 3.960 -0.000 0.000 0.280 2050 G HA3 0.033 3.993 3.960 -0.000 0.000 0.280 2050 G C 0.946 175.876 174.900 0.049 0.000 1.029 2050 G CA 1.406 46.597 45.100 0.152 0.000 0.840 2050 G HN 2.327 nan 8.290 nan 0.000 0.505 2051 A N -2.572 120.274 122.820 0.043 0.000 3.275 2051 A HA -0.106 4.214 4.320 -0.000 0.000 0.241 2051 A C 2.232 179.913 177.584 0.161 0.000 0.607 2051 A CA 3.156 55.266 52.037 0.122 0.000 1.181 2051 A CB -1.772 17.374 19.000 0.242 0.000 1.304 2051 A HN 2.490 nan 8.150 nan 0.000 0.682 2052 S N -2.715 113.013 115.700 0.047 0.000 2.820 2052 S HA 0.408 4.878 4.470 -0.000 0.000 0.265 2052 S C 0.168 174.713 174.600 -0.092 0.000 1.043 2052 S CA 0.947 59.153 58.200 0.011 0.000 1.245 2052 S CB 0.079 63.296 63.200 0.029 0.000 1.187 2052 S HN 0.945 nan 8.310 nan 0.000 0.673 2053 T N 3.470 117.879 114.554 -0.241 0.000 2.743 2053 T HA 0.400 4.750 4.350 -0.000 0.000 0.293 2053 T C -0.108 174.337 174.700 -0.424 0.000 0.945 2053 T CA -0.359 61.495 62.100 -0.410 0.000 1.030 2053 T CB 0.799 69.226 68.868 -0.736 0.000 0.912 2053 T HN 0.259 nan 8.240 nan 0.000 0.483 2054 R N 1.989 122.369 120.500 -0.199 0.000 2.489 2054 R HA 0.445 4.784 4.340 -0.000 0.000 0.287 2054 R C 0.621 176.899 176.300 -0.036 0.000 1.053 2054 R CA -0.336 55.709 56.100 -0.091 0.000 1.036 2054 R CB 0.465 30.753 30.300 -0.021 0.000 0.966 2054 R HN 0.758 nan 8.270 nan 0.000 0.432 2055 A N 2.276 125.133 122.820 0.061 0.000 2.366 2055 A HA 0.146 4.466 4.320 -0.000 0.000 0.249 2055 A C 0.345 177.983 177.584 0.092 0.000 1.084 2055 A CA -0.418 51.731 52.037 0.188 0.000 0.794 2055 A CB 0.254 19.354 19.000 0.167 0.000 1.034 2055 A HN 0.805 nan 8.150 nan 0.000 0.491 2056 T N -1.085 113.526 114.554 0.094 0.000 2.946 2056 T HA 0.406 4.755 4.350 -0.000 0.000 0.311 2056 T C 1.269 175.987 174.700 0.031 0.000 1.063 2056 T CA 0.533 62.666 62.100 0.054 0.000 1.139 2056 T CB 0.539 69.434 68.868 0.046 0.000 0.994 2056 T HN 2.468 nan 8.240 nan 0.000 0.547 2057 G N 1.212 110.027 108.800 0.025 0.000 2.162 2057 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.260 2057 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.260 2057 G C 0.082 174.985 174.900 0.005 0.000 0.976 2057 G CA 0.010 45.120 45.100 0.016 0.000 0.655 2057 G HN 1.140 nan 8.290 nan 0.000 0.533 2058 V N 2.295 122.209 119.914 0.001 0.000 2.383 2058 V HA 0.465 4.584 4.120 -0.000 0.000 0.275 2058 V C -1.272 174.862 176.094 0.067 0.000 1.036 2058 V CA -1.518 60.768 62.300 -0.024 0.000 0.889 2058 V CB 1.437 33.211 31.823 -0.081 0.000 0.985 2058 V HN 0.157 nan 8.190 nan 0.000 0.459 2059 P HA 0.178 nan 4.420 nan 0.000 0.269 2059 P C 0.606 178.023 177.300 0.195 0.000 1.215 2059 P CA -0.235 62.975 63.100 0.183 0.000 0.780 2059 P CB 0.785 32.626 31.700 0.236 0.000 0.898 2060 A N 2.990 125.867 122.820 0.094 0.000 2.121 2060 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 2060 A C 1.929 179.523 177.584 0.017 0.000 1.154 2060 A CA 1.165 53.233 52.037 0.052 0.000 0.679 2060 A CB -0.875 18.136 19.000 0.019 0.000 0.795 2060 A HN 0.679 nan 8.150 nan 0.000 0.458 2061 R N -1.626 118.861 120.500 -0.021 0.000 2.237 2061 R HA 0.013 4.353 4.340 -0.000 0.000 0.219 2061 R C -0.500 175.628 176.300 -0.287 0.000 1.080 2061 R CA 0.409 56.406 56.100 -0.172 0.000 0.995 2061 R CB -0.504 29.642 30.300 -0.257 0.000 0.875 2061 R HN 0.337 nan 8.270 nan 0.000 0.462 2062 F N 1.419 121.319 119.950 -0.084 0.000 2.420 2062 F HA 0.284 4.811 4.527 -0.000 0.000 0.352 2062 F C 0.359 176.089 175.800 -0.118 0.000 1.108 2062 F CA -0.213 57.718 58.000 -0.114 0.000 1.162 2062 F CB 1.666 40.620 39.000 -0.078 0.000 1.118 2062 F HN -0.070 nan 8.300 nan 0.000 0.510 2063 S N 2.404 118.094 115.700 -0.017 0.000 2.575 2063 S HA 0.782 5.252 4.470 -0.000 0.000 0.278 2063 S C -0.481 174.059 174.600 -0.099 0.000 1.139 2063 S CA -0.564 57.607 58.200 -0.049 0.000 0.954 2063 S CB 1.175 64.335 63.200 -0.067 0.000 1.054 2063 S HN 0.886 nan 8.310 nan 0.000 0.483 2064 G N 2.027 110.797 108.800 -0.051 0.000 2.416 2064 G HA2 0.684 4.644 3.960 -0.000 0.000 0.329 2064 G HA3 0.684 4.644 3.960 -0.000 0.000 0.329 2064 G C -0.582 174.360 174.900 0.070 0.000 1.173 2064 G CA -0.435 44.659 45.100 -0.010 0.000 0.929 2064 G HN 1.188 nan 8.290 nan 0.000 0.475 2065 S N -0.215 115.568 115.700 0.138 0.000 2.638 2065 S HA 0.953 5.423 4.470 -0.000 0.000 0.274 2065 S C -0.009 174.723 174.600 0.220 0.000 1.157 2065 S CA -0.043 58.238 58.200 0.135 0.000 0.826 2065 S CB 1.680 64.911 63.200 0.051 0.000 1.139 2065 S HN 2.595 nan 8.310 nan 0.000 0.474 2066 G N 0.025 108.890 108.800 0.108 0.000 2.555 2066 G HA2 0.436 4.396 3.960 -0.000 0.000 0.686 2066 G HA3 0.436 4.396 3.960 -0.000 0.000 0.686 2066 G C -0.478 174.372 174.900 -0.083 0.000 1.275 2066 G CA 0.027 45.093 45.100 -0.058 0.000 0.871 2066 G HN 2.381 nan 8.290 nan 0.000 0.603 2067 S N -1.037 114.410 115.700 -0.423 0.000 2.611 2067 S HA 0.983 5.453 4.470 -0.000 0.000 0.268 2067 S C 1.178 175.531 174.600 -0.410 0.000 1.156 2067 S CA 0.692 58.754 58.200 -0.229 0.000 0.817 2067 S CB 1.304 64.487 63.200 -0.028 0.000 1.122 2067 S HN 3.114 nan 8.310 nan 0.000 0.466 2068 G N 1.545 110.284 108.800 -0.102 0.000 3.274 2068 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.313 2068 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.313 2068 G C 0.775 175.644 174.900 -0.051 0.000 1.295 2068 G CA 1.272 46.331 45.100 -0.069 0.000 1.004 2068 G HN 2.154 nan 8.290 nan 0.000 0.614 2069 A N 0.227 122.932 122.820 -0.192 0.000 2.551 2069 A HA 0.655 4.975 4.320 -0.000 0.000 0.252 2069 A C 0.456 177.948 177.584 -0.154 0.000 1.199 2069 A CA 1.449 53.453 52.037 -0.056 0.000 0.972 2069 A CB 0.419 19.413 19.000 -0.011 0.000 1.153 2069 A HN 0.733 nan 8.150 nan 0.000 0.559 2070 E N -0.260 119.616 120.200 -0.540 0.000 2.241 2070 E HA 0.613 4.963 4.350 -0.000 0.000 0.263 2070 E C -1.871 174.336 176.600 -0.655 0.000 0.882 2070 E CA -0.435 55.744 56.400 -0.368 0.000 0.769 2070 E CB 1.110 30.691 29.700 -0.198 0.000 1.185 2070 E HN 0.199 nan 8.360 nan 0.000 0.415 2071 F N 0.980 121.002 119.950 0.119 0.000 2.588 2071 F HA 0.512 5.038 4.527 -0.000 0.000 0.314 2071 F C -0.062 175.925 175.800 0.312 0.000 1.069 2071 F CA -0.642 57.484 58.000 0.211 0.000 0.931 2071 F CB 2.675 41.817 39.000 0.237 0.000 1.260 2071 F HN 0.144 nan 8.300 nan 0.000 0.465 2072 T N 3.079 117.915 114.554 0.469 0.000 2.916 2072 T HA 0.453 4.803 4.350 -0.000 0.000 0.298 2072 T C -1.449 173.218 174.700 -0.055 0.000 1.031 2072 T CA -0.548 61.683 62.100 0.219 0.000 0.993 2072 T CB 1.675 70.585 68.868 0.069 0.000 1.045 2072 T HN 0.490 nan 8.240 nan 0.000 0.454 2073 L N 3.120 124.020 121.223 -0.537 0.000 2.287 2073 L HA 0.584 4.924 4.340 -0.000 0.000 0.287 2073 L C -0.670 175.900 176.870 -0.501 0.000 1.022 2073 L CA -0.371 53.930 54.840 -0.898 0.000 0.814 2073 L CB 1.247 42.218 42.059 -1.813 0.000 1.217 2073 L HN 0.672 nan 8.230 nan 0.000 0.420 2074 T N 6.002 120.346 114.554 -0.349 0.000 2.779 2074 T HA 0.535 4.884 4.350 -0.000 0.000 0.280 2074 T C -0.149 174.358 174.700 -0.322 0.000 0.987 2074 T CA -0.239 61.694 62.100 -0.278 0.000 0.966 2074 T CB 1.271 70.028 68.868 -0.185 0.000 0.933 2074 T HN 0.368 nan 8.240 nan 0.000 0.442 2075 I N 2.885 123.223 120.570 -0.387 0.000 2.354 2075 I HA 0.211 4.381 4.170 -0.000 0.000 0.286 2075 I C 1.537 177.433 176.117 -0.369 0.000 1.007 2075 I CA -0.604 60.384 61.300 -0.520 0.000 1.167 2075 I CB 1.683 39.266 38.000 -0.695 0.000 1.320 2075 I HN 0.729 nan 8.210 nan 0.000 0.458 2076 S N 2.780 118.291 115.700 -0.314 0.000 2.428 2076 S HA -0.034 4.436 4.470 -0.000 0.000 0.230 2076 S C 0.866 175.357 174.600 -0.180 0.000 1.014 2076 S CA 0.377 58.454 58.200 -0.205 0.000 0.957 2076 S CB 0.092 63.196 63.200 -0.159 0.000 0.784 2076 S HN 0.597 nan 8.310 nan 0.000 0.499 2077 S N 0.237 115.806 115.700 -0.218 0.000 2.536 2077 S HA 0.407 4.877 4.470 -0.000 0.000 0.246 2077 S C -0.874 173.609 174.600 -0.195 0.000 1.077 2077 S CA -0.750 57.353 58.200 -0.162 0.000 1.091 2077 S CB 0.151 63.285 63.200 -0.111 0.000 1.148 2077 S HN 0.431 nan 8.310 nan 0.000 0.447 2078 L N 4.849 125.951 121.223 -0.201 0.000 2.477 2078 L HA 0.243 4.583 4.340 -0.000 0.000 0.272 2078 L C 0.550 177.340 176.870 -0.135 0.000 1.157 2078 L CA -0.087 54.587 54.840 -0.277 0.000 0.889 2078 L CB 0.413 42.245 42.059 -0.378 0.000 1.158 2078 L HN 0.575 nan 8.230 nan 0.000 0.473 2079 Q N 1.489 121.212 119.800 -0.129 0.000 2.212 2079 Q HA 0.128 4.468 4.340 -0.000 0.000 0.238 2079 Q C 1.090 177.154 176.000 0.108 0.000 0.955 2079 Q CA -0.238 55.570 55.803 0.008 0.000 0.906 2079 Q CB 1.373 30.119 28.738 0.014 0.000 1.215 2079 Q HN 0.638 nan 8.270 nan 0.000 0.478 2080 S N 1.074 116.889 115.700 0.191 0.000 2.374 2080 S HA -0.189 4.281 4.470 -0.000 0.000 0.227 2080 S C 1.237 176.006 174.600 0.282 0.000 1.037 2080 S CA 2.028 60.397 58.200 0.281 0.000 1.024 2080 S CB 0.064 63.352 63.200 0.146 0.000 0.861 2080 S HN 0.630 nan 8.310 nan 0.000 0.456 2081 E N 0.150 120.450 120.200 0.166 0.000 2.511 2081 E HA -0.064 4.286 4.350 -0.000 0.000 0.196 2081 E C 0.449 177.143 176.600 0.157 0.000 1.066 2081 E CA 0.699 57.188 56.400 0.148 0.000 0.871 2081 E CB -0.394 29.374 29.700 0.112 0.000 0.863 2081 E HN 0.544 nan 8.360 nan 0.000 0.520 2082 D N 0.391 120.847 120.400 0.093 0.000 2.348 2082 D HA 0.058 4.698 4.640 -0.000 0.000 0.211 2082 D C -0.271 176.040 176.300 0.018 0.000 0.998 2082 D CA 0.111 54.155 54.000 0.075 0.000 0.873 2082 D CB -0.211 40.505 40.800 -0.139 0.000 0.925 2082 D HN 0.142 nan 8.370 nan 0.000 0.524 2083 F N 1.198 121.258 119.950 0.183 0.000 2.444 2083 F HA 0.460 4.987 4.527 -0.000 0.000 0.360 2083 F C 0.906 176.794 175.800 0.146 0.000 1.106 2083 F CA -0.262 57.842 58.000 0.174 0.000 1.170 2083 F CB 0.782 39.843 39.000 0.103 0.000 1.113 2083 F HN -0.159 nan 8.300 nan 0.000 0.521 2084 A N 1.876 124.881 122.820 0.307 0.000 2.410 2084 A HA 0.690 5.010 4.320 -0.000 0.000 0.300 2084 A C -1.721 175.905 177.584 0.071 0.000 1.077 2084 A CA -0.832 51.263 52.037 0.097 0.000 0.610 2084 A CB 0.407 19.341 19.000 -0.110 0.000 1.371 2084 A HN 0.265 nan 8.150 nan 0.000 0.510 2085 V N 0.466 120.335 119.914 -0.075 0.000 2.481 2085 V HA 0.530 4.650 4.120 -0.000 0.000 0.286 2085 V C -1.102 174.818 176.094 -0.291 0.000 1.042 2085 V CA -0.050 62.194 62.300 -0.093 0.000 0.928 2085 V CB 0.873 32.625 31.823 -0.118 0.000 0.986 2085 V HN 0.657 nan 8.190 nan 0.000 0.462 2086 Y N 3.231 123.475 120.300 -0.094 0.000 2.364 2086 Y HA 0.643 5.193 4.550 -0.000 0.000 0.340 2086 Y C -0.615 175.266 175.900 -0.032 0.000 0.975 2086 Y CA -0.586 57.561 58.100 0.078 0.000 1.089 2086 Y CB 1.774 40.364 38.460 0.217 0.000 1.192 2086 Y HN 0.519 nan 8.280 nan 0.000 0.454 2087 Y N 1.725 122.311 120.300 0.476 0.000 2.429 2087 Y HA 0.536 5.086 4.550 -0.000 0.000 0.342 2087 Y C 0.116 176.217 175.900 0.336 0.000 1.004 2087 Y CA -1.437 56.888 58.100 0.375 0.000 1.075 2087 Y CB 1.397 40.030 38.460 0.288 0.000 1.214 2087 Y HN 0.746 nan 8.280 nan 0.000 0.455 2088 c N 1.890 120.584 118.600 0.157 0.000 2.365 2088 c HA 0.785 5.355 4.570 -0.000 0.000 0.349 2088 c C -0.564 173.525 174.090 -0.002 0.000 1.191 2088 c CA -0.651 55.484 56.329 -0.324 0.000 2.114 2088 c CB 1.225 43.154 42.510 -0.968 0.000 2.367 2088 c HN 0.891 nan 8.230 nan 0.000 0.530 2089 Q N 1.776 121.494 119.800 -0.136 0.000 2.285 2089 Q HA 0.296 4.636 4.340 -0.000 0.000 0.269 2089 Q C -1.359 174.488 176.000 -0.256 0.000 1.030 2089 Q CA -0.128 55.523 55.803 -0.253 0.000 0.788 2089 Q CB 1.909 30.489 28.738 -0.262 0.000 1.266 2089 Q HN 0.928 nan 8.270 nan 0.000 0.438 2090 Q N 3.747 123.375 119.800 -0.287 0.000 2.256 2090 Q HA 0.135 4.475 4.340 -0.000 0.000 0.254 2090 Q C -1.498 174.340 176.000 -0.270 0.000 0.916 2090 Q CA -0.100 55.526 55.803 -0.295 0.000 0.932 2090 Q CB 0.543 29.169 28.738 -0.188 0.000 1.207 2090 Q HN 0.790 nan 8.270 nan 0.000 0.426 2091 Y N 2.152 122.179 120.300 -0.454 0.000 2.658 2091 Y HA 0.401 4.951 4.550 -0.000 0.000 0.273 2091 Y C 0.327 175.989 175.900 -0.397 0.000 0.992 2091 Y CA -0.649 56.922 58.100 -0.881 0.000 1.105 2091 Y CB -0.230 37.472 38.460 -1.263 0.000 1.188 2091 Y HN 0.634 nan 8.280 nan 0.000 0.616 2092 N N 1.370 119.947 118.700 -0.205 0.000 2.409 2092 N HA -0.093 4.647 4.740 -0.000 0.000 0.174 2092 N C -0.300 175.299 175.510 0.148 0.000 1.037 2092 N CA 0.378 53.387 53.050 -0.067 0.000 0.898 2092 N CB 0.242 38.669 38.487 -0.100 0.000 1.010 2092 N HN 0.598 nan 8.380 nan 0.000 0.445 2093 N N -0.011 118.835 118.700 0.242 0.000 2.467 2093 N HA 0.002 4.741 4.740 -0.000 0.000 0.262 2093 N C -1.020 174.731 175.510 0.401 0.000 1.234 2093 N CA -0.131 53.075 53.050 0.259 0.000 0.952 2093 N CB 0.394 38.979 38.487 0.163 0.000 1.158 2093 N HN 0.154 nan 8.380 nan 0.000 0.463 2094 W N 1.072 122.422 121.300 0.083 0.000 3.211 2094 W HA 0.331 4.990 4.660 -0.000 0.000 0.335 2094 W C -2.574 173.959 176.519 0.023 0.000 1.113 2094 W CA -1.422 55.957 57.345 0.056 0.000 1.235 2094 W CB 1.173 30.671 29.460 0.063 0.000 1.365 2094 W HN 0.519 nan 8.180 nan 0.000 0.476 2095 P HA 0.138 nan 4.420 nan 0.000 0.268 2095 P C -2.488 174.463 177.300 -0.582 0.000 1.208 2095 P CA -0.434 62.022 63.100 -1.072 0.000 0.777 2095 P CB 0.006 31.292 31.700 -0.690 0.000 0.875 2096 P HA 0.150 nan 4.420 nan 0.000 0.271 2096 P C -0.618 176.370 177.300 -0.520 0.000 1.226 2096 P CA 0.088 62.852 63.100 -0.560 0.000 0.765 2096 P CB 0.723 31.913 31.700 -0.850 0.000 0.835 2097 R N 3.088 123.407 120.500 -0.302 0.000 2.687 2097 R HA 0.267 4.607 4.340 -0.000 0.000 0.264 2097 R C -0.469 175.853 176.300 0.036 0.000 1.715 2097 R CA -0.543 55.461 56.100 -0.160 0.000 1.633 2097 R CB 0.241 30.492 30.300 -0.082 0.000 1.353 2097 R HN 0.391 nan 8.270 nan 0.000 0.653 2098 Y N 0.957 121.231 120.300 -0.043 0.000 2.397 2098 Y HA 0.257 4.807 4.550 -0.000 0.000 0.335 2098 Y C 1.397 177.219 175.900 -0.129 0.000 1.213 2098 Y CA -0.735 57.317 58.100 -0.080 0.000 1.391 2098 Y CB 0.865 39.273 38.460 -0.086 0.000 1.293 2098 Y HN 0.265 nan 8.280 nan 0.000 0.557 2099 T N -0.552 113.980 114.554 -0.036 0.000 2.903 2099 T HA 0.742 5.092 4.350 -0.000 0.000 0.299 2099 T C -1.132 173.425 174.700 -0.239 0.000 1.093 2099 T CA -0.903 61.158 62.100 -0.066 0.000 1.002 2099 T CB 1.331 70.207 68.868 0.015 0.000 1.127 2099 T HN 0.190 nan 8.240 nan 0.000 0.488 2100 F N 0.563 120.527 119.950 0.023 0.000 2.492 2100 F HA 0.690 5.217 4.527 -0.000 0.000 0.327 2100 F C 1.319 177.155 175.800 0.061 0.000 1.079 2100 F CA -0.435 57.579 58.000 0.024 0.000 0.967 2100 F CB 1.625 40.600 39.000 -0.041 0.000 1.169 2100 F HN 1.025 nan 8.300 nan 0.000 0.472 2101 G N 0.682 109.652 108.800 0.283 0.000 2.684 2101 G HA2 0.146 4.106 3.960 -0.000 0.000 0.255 2101 G HA3 0.146 4.106 3.960 -0.000 0.000 0.255 2101 G C 0.261 175.367 174.900 0.342 0.000 1.219 2101 G CA -0.393 44.848 45.100 0.235 0.000 0.901 2101 G HN 0.554 nan 8.290 nan 0.000 0.548 2102 Q N -0.232 119.722 119.800 0.255 0.000 2.403 2102 Q HA 0.222 4.562 4.340 -0.000 0.000 0.203 2102 Q C 1.207 177.359 176.000 0.254 0.000 0.932 2102 Q CA 0.700 56.663 55.803 0.267 0.000 0.945 2102 Q CB 0.127 28.964 28.738 0.166 0.000 1.045 2102 Q HN 1.203 nan 8.270 nan 0.000 0.511 2103 G N 0.466 109.356 108.800 0.149 0.000 2.719 2103 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.686 2103 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.686 2103 G C -0.708 174.165 174.900 -0.046 0.000 1.201 2103 G CA -0.551 44.409 45.100 -0.235 0.000 0.768 2103 G HN 0.050 nan 8.290 nan 0.000 0.629 2104 T N 1.576 116.129 114.554 -0.002 0.000 2.786 2104 T HA 0.556 4.906 4.350 -0.000 0.000 0.283 2104 T C 0.533 175.303 174.700 0.116 0.000 0.992 2104 T CA -0.568 61.589 62.100 0.094 0.000 0.954 2104 T CB 1.310 70.274 68.868 0.160 0.000 0.934 2104 T HN 0.725 nan 8.240 nan 0.000 0.440 2105 R N 3.357 123.921 120.500 0.107 0.000 2.216 2105 R HA 0.410 4.750 4.340 -0.000 0.000 0.332 2105 R C -0.828 175.597 176.300 0.208 0.000 1.056 2105 R CA -0.720 55.468 56.100 0.147 0.000 0.901 2105 R CB 0.154 30.526 30.300 0.119 0.000 1.039 2105 R HN 0.321 nan 8.270 nan 0.000 0.456 2106 L N 5.377 126.776 121.223 0.293 0.000 2.255 2106 L HA 0.318 4.657 4.340 -0.000 0.000 0.289 2106 L C -0.804 176.346 176.870 0.466 0.000 1.046 2106 L CA -0.096 54.936 54.840 0.321 0.000 0.816 2106 L CB 0.958 43.181 42.059 0.274 0.000 1.197 2106 L HN 0.754 nan 8.230 nan 0.000 0.427 2107 E N 4.265 124.717 120.200 0.421 0.000 2.339 2107 E HA 0.588 4.938 4.350 -0.000 0.000 0.262 2107 E C -0.921 175.774 176.600 0.158 0.000 0.934 2107 E CA -0.806 55.793 56.400 0.332 0.000 0.802 2107 E CB 1.371 31.252 29.700 0.302 0.000 1.275 2107 E HN 0.470 nan 8.360 nan 0.000 0.427 2108 I N 1.432 121.830 120.570 -0.287 0.000 2.416 2108 I HA 0.137 4.306 4.170 -0.000 0.000 0.288 2108 I C 0.279 176.278 176.117 -0.197 0.000 1.051 2108 I CA -0.460 60.507 61.300 -0.555 0.000 1.375 2108 I CB 0.704 38.220 38.000 -0.806 0.000 1.407 2108 I HN 0.481 nan 8.210 nan 0.000 0.516 2109 K N 8.192 128.532 120.400 -0.101 0.000 2.285 2109 K HA 0.351 4.671 4.320 -0.000 0.000 0.286 2109 K C -0.318 176.118 176.600 -0.274 0.000 1.072 2109 K CA -0.483 55.761 56.287 -0.071 0.000 0.913 2109 K CB 0.589 33.130 32.500 0.067 0.000 1.067 2109 K HN 0.656 nan 8.250 nan 0.000 0.479 2110 R N 0.859 120.989 120.500 -0.617 0.000 2.950 2110 R HA 0.417 4.757 4.340 -0.000 0.000 0.253 2110 R C -0.587 175.536 176.300 -0.295 0.000 1.168 2110 R CA -0.982 54.838 56.100 -0.467 0.000 1.014 2110 R CB 0.227 30.198 30.300 -0.548 0.000 1.228 2110 R HN 0.475 nan 8.270 nan 0.000 0.487 2111 T N -1.098 113.380 114.554 -0.127 0.000 2.856 2111 T HA 0.213 4.563 4.350 -0.000 0.000 0.306 2111 T C 0.679 175.460 174.700 0.136 0.000 1.062 2111 T CA -0.835 61.275 62.100 0.018 0.000 1.083 2111 T CB 0.714 69.591 68.868 0.016 0.000 0.984 2111 T HN 0.295 nan 8.240 nan 0.000 0.542 2112 V N 1.518 121.557 119.914 0.208 0.000 2.763 2112 V HA 0.445 4.565 4.120 -0.000 0.000 0.306 2112 V C 0.718 176.963 176.094 0.252 0.000 1.059 2112 V CA 0.103 62.580 62.300 0.295 0.000 1.138 2112 V CB 0.066 32.010 31.823 0.202 0.000 0.940 2112 V HN 1.258 nan 8.190 nan 0.000 0.489 2113 A N 4.263 127.285 122.820 0.336 0.000 2.385 2113 A HA 0.805 5.125 4.320 -0.000 0.000 0.290 2113 A C -0.052 177.666 177.584 0.223 0.000 1.094 2113 A CA -0.175 52.003 52.037 0.235 0.000 0.729 2113 A CB 1.160 20.280 19.000 0.201 0.000 1.194 2113 A HN 1.349 nan 8.150 nan 0.000 0.442 2114 A N 4.317 127.219 122.820 0.138 0.000 2.445 2114 A HA 0.661 4.980 4.320 -0.000 0.000 0.242 2114 A C -2.158 175.408 177.584 -0.030 0.000 1.075 2114 A CA -1.040 51.018 52.037 0.035 0.000 0.777 2114 A CB -0.353 18.673 19.000 0.043 0.000 1.013 2114 A HN 0.596 nan 8.150 nan 0.000 0.493 2115 P HA 0.197 nan 4.420 nan 0.000 0.275 2115 P C -0.558 176.703 177.300 -0.065 0.000 1.228 2115 P CA -0.185 62.878 63.100 -0.061 0.000 0.786 2115 P CB 0.934 32.452 31.700 -0.303 0.000 0.927 2116 S N 0.898 116.596 115.700 -0.003 0.000 2.489 2116 S HA 0.324 4.794 4.470 -0.000 0.000 0.277 2116 S C 0.148 174.596 174.600 -0.253 0.000 1.230 2116 S CA -0.566 57.550 58.200 -0.140 0.000 1.053 2116 S CB 0.477 63.667 63.200 -0.016 0.000 0.955 2116 S HN 0.200 nan 8.310 nan 0.000 0.488 2117 V N 4.579 124.209 119.914 -0.473 0.000 2.435 2117 V HA 0.568 4.688 4.120 -0.000 0.000 0.290 2117 V C -0.803 174.906 176.094 -0.642 0.000 1.030 2117 V CA -0.528 61.547 62.300 -0.374 0.000 0.881 2117 V CB 0.626 32.293 31.823 -0.259 0.000 0.983 2117 V HN 0.760 nan 8.190 nan 0.000 0.445 2118 F N 4.290 124.190 119.950 -0.083 0.000 2.563 2118 F HA 0.653 5.180 4.527 -0.000 0.000 0.316 2118 F C -0.219 175.401 175.800 -0.300 0.000 1.076 2118 F CA -0.809 57.057 58.000 -0.223 0.000 0.921 2118 F CB 1.954 40.802 39.000 -0.252 0.000 1.209 2118 F HN 0.208 nan 8.300 nan 0.000 0.462 2119 I N 2.752 123.169 120.570 -0.255 0.000 2.498 2119 I HA 0.453 4.623 4.170 -0.000 0.000 0.290 2119 I C -1.696 174.201 176.117 -0.367 0.000 1.032 2119 I CA -0.914 60.313 61.300 -0.120 0.000 1.073 2119 I CB 1.754 39.829 38.000 0.126 0.000 1.251 2119 I HN 0.415 nan 8.210 nan 0.000 0.426 2120 F N 7.991 128.061 119.950 0.200 0.000 2.460 2120 F HA 0.482 5.009 4.527 -0.000 0.000 0.341 2120 F C -2.049 173.706 175.800 -0.075 0.000 1.130 2120 F CA -2.116 55.906 58.000 0.037 0.000 0.962 2120 F CB 1.402 40.425 39.000 0.040 0.000 1.171 2120 F HN 0.235 nan 8.300 nan 0.000 0.436 2121 P HA 0.155 nan 4.420 nan 0.000 0.272 2121 P C -2.572 174.603 177.300 -0.209 0.000 1.240 2121 P CA -1.321 61.444 63.100 -0.560 0.000 0.791 2121 P CB 0.004 31.053 31.700 -1.086 0.000 0.978 2122 P HA 0.006 nan 4.420 nan 0.000 0.269 2122 P C 0.151 177.356 177.300 -0.158 0.000 1.215 2122 P CA 0.173 63.140 63.100 -0.222 0.000 0.780 2122 P CB 0.187 31.641 31.700 -0.409 0.000 0.898 2123 S N 0.644 116.272 115.700 -0.120 0.000 2.603 2123 S HA 0.096 4.566 4.470 -0.000 0.000 0.268 2123 S C 0.803 175.359 174.600 -0.072 0.000 1.317 2123 S CA -0.282 57.868 58.200 -0.083 0.000 1.012 2123 S CB 0.363 63.520 63.200 -0.072 0.000 0.926 2123 S HN 0.291 nan 8.310 nan 0.000 0.539 2124 D N 0.777 121.150 120.400 -0.044 0.000 2.144 2124 D HA -0.104 4.535 4.640 -0.000 0.000 0.199 2124 D C 1.753 178.034 176.300 -0.031 0.000 0.984 2124 D CA 1.543 55.527 54.000 -0.027 0.000 0.834 2124 D CB -0.264 40.528 40.800 -0.012 0.000 0.955 2124 D HN 0.866 nan 8.370 nan 0.000 0.465 2125 E N 0.324 120.501 120.200 -0.037 0.000 2.051 2125 E HA -0.240 4.110 4.350 -0.000 0.000 0.192 2125 E C 1.991 178.564 176.600 -0.044 0.000 0.991 2125 E CA 0.966 57.345 56.400 -0.036 0.000 0.799 2125 E CB 0.028 29.706 29.700 -0.037 0.000 0.748 2125 E HN 0.267 nan 8.360 nan 0.000 0.449 2126 Q N -0.028 119.736 119.800 -0.061 0.000 2.119 2126 Q HA -0.169 4.171 4.340 -0.000 0.000 0.201 2126 Q C 2.236 178.191 176.000 -0.075 0.000 0.972 2126 Q CA 0.857 56.616 55.803 -0.072 0.000 0.847 2126 Q CB 0.025 28.706 28.738 -0.097 0.000 0.903 2126 Q HN 0.262 nan 8.270 nan 0.000 0.433 2127 L N 1.239 122.414 121.223 -0.080 0.000 2.131 2127 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 2127 L C 2.284 179.138 176.870 -0.026 0.000 1.092 2127 L CA 1.762 56.563 54.840 -0.064 0.000 0.759 2127 L CB -0.546 41.488 42.059 -0.041 0.000 0.903 2127 L HN 0.148 nan 8.230 nan 0.000 0.435 2128 K N -0.484 119.902 120.400 -0.022 0.000 2.148 2128 K HA -0.102 4.218 4.320 -0.000 0.000 0.204 2128 K C 2.164 178.755 176.600 -0.015 0.000 1.050 2128 K CA 1.524 57.804 56.287 -0.012 0.000 0.942 2128 K CB -0.346 32.147 32.500 -0.012 0.000 0.724 2128 K HN 0.416 nan 8.250 nan 0.000 0.446 2129 S N -1.390 114.295 115.700 -0.025 0.000 2.515 2129 S HA 0.099 4.569 4.470 -0.000 0.000 0.231 2129 S C 1.393 175.980 174.600 -0.021 0.000 0.987 2129 S CA 0.603 58.789 58.200 -0.024 0.000 0.936 2129 S CB -0.270 62.911 63.200 -0.031 0.000 0.766 2129 S HN 0.569 nan 8.310 nan 0.000 0.528 2130 G N 0.362 109.149 108.800 -0.022 0.000 2.148 2130 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.203 2130 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.203 2130 G C 0.081 174.969 174.900 -0.021 0.000 0.993 2130 G CA 0.034 45.127 45.100 -0.012 0.000 0.661 2130 G HN 1.299 nan 8.290 nan 0.000 0.518 2131 T N -2.417 112.108 114.554 -0.048 0.000 2.896 2131 T HA 0.892 5.242 4.350 -0.000 0.000 0.297 2131 T C -0.507 174.108 174.700 -0.142 0.000 1.108 2131 T CA 0.058 62.115 62.100 -0.071 0.000 1.004 2131 T CB 2.388 71.220 68.868 -0.061 0.000 1.159 2131 T HN 1.809 nan 8.240 nan 0.000 0.499 2132 A N 1.409 124.113 122.820 -0.195 0.000 2.357 2132 A HA 0.738 5.057 4.320 -0.000 0.000 0.295 2132 A C -0.285 177.124 177.584 -0.290 0.000 1.121 2132 A CA -0.786 51.029 52.037 -0.369 0.000 0.742 2132 A CB 1.169 19.717 19.000 -0.753 0.000 1.181 2132 A HN 0.772 nan 8.150 nan 0.000 0.454 2133 S N 1.131 116.683 115.700 -0.246 0.000 2.437 2133 S HA 0.582 5.051 4.470 -0.000 0.000 0.305 2133 S C -0.272 174.237 174.600 -0.153 0.000 1.109 2133 S CA -0.511 57.583 58.200 -0.176 0.000 1.099 2133 S CB 1.411 64.544 63.200 -0.110 0.000 1.004 2133 S HN 0.609 nan 8.310 nan 0.000 0.475 2134 V N 3.718 123.546 119.914 -0.144 0.000 2.417 2134 V HA 0.497 4.617 4.120 -0.000 0.000 0.291 2134 V C -0.333 175.851 176.094 0.150 0.000 1.024 2134 V CA -0.697 61.609 62.300 0.011 0.000 0.861 2134 V CB 1.581 33.401 31.823 -0.004 0.000 0.985 2134 V HN 0.661 nan 8.190 nan 0.000 0.436 2135 V N 3.858 124.001 119.914 0.381 0.000 2.448 2135 V HA 0.359 4.479 4.120 -0.000 0.000 0.295 2135 V C -0.158 176.324 176.094 0.646 0.000 1.025 2135 V CA -0.468 62.123 62.300 0.484 0.000 0.859 2135 V CB 1.700 33.729 31.823 0.342 0.000 0.988 2135 V HN 1.021 nan 8.190 nan 0.000 0.431 2136 c N 7.270 126.237 118.600 0.612 0.000 2.281 2136 c HA 0.770 5.340 4.570 -0.000 0.000 0.325 2136 c C -0.371 173.894 174.090 0.292 0.000 1.282 2136 c CA -0.607 55.918 56.329 0.325 0.000 1.640 2136 c CB 0.198 42.684 42.510 -0.041 0.000 2.288 2136 c HN 0.829 nan 8.230 nan 0.000 0.507 2137 L N 7.174 128.583 121.223 0.310 0.000 2.313 2137 L HA 0.732 5.072 4.340 -0.000 0.000 0.283 2137 L C -1.190 175.833 176.870 0.255 0.000 1.013 2137 L CA -0.099 54.944 54.840 0.338 0.000 0.816 2137 L CB 1.226 43.583 42.059 0.496 0.000 1.236 2137 L HN 0.556 nan 8.230 nan 0.000 0.419 2138 L N 5.238 126.592 121.223 0.217 0.000 2.276 2138 L HA 0.503 4.843 4.340 -0.000 0.000 0.286 2138 L C -0.304 176.793 176.870 0.378 0.000 1.024 2138 L CA -0.008 54.934 54.840 0.170 0.000 0.826 2138 L CB 0.888 42.922 42.059 -0.043 0.000 1.211 2138 L HN 0.635 nan 8.230 nan 0.000 0.422 2139 N N 2.796 121.703 118.700 0.346 0.000 2.400 2139 N HA 0.365 5.105 4.740 -0.000 0.000 0.288 2139 N C -0.624 175.060 175.510 0.290 0.000 1.024 2139 N CA -0.359 52.891 53.050 0.332 0.000 0.894 2139 N CB 0.666 39.364 38.487 0.352 0.000 1.173 2139 N HN 0.532 nan 8.380 nan 0.000 0.487 2140 N N 1.645 120.451 118.700 0.177 0.000 2.648 2140 N HA -0.220 4.520 4.740 -0.000 0.000 0.265 2140 N C -1.428 174.161 175.510 0.132 0.000 1.100 2140 N CA 0.442 53.536 53.050 0.074 0.000 0.715 2140 N CB -1.283 37.252 38.487 0.079 0.000 0.881 2140 N HN 0.412 nan 8.380 nan 0.000 0.548 2141 F N -0.954 119.033 119.950 0.062 0.000 2.611 2141 F HA 0.836 5.363 4.527 -0.000 0.000 0.324 2141 F C -0.655 175.288 175.800 0.238 0.000 1.061 2141 F CA -1.302 56.705 58.000 0.012 0.000 0.954 2141 F CB 1.222 40.040 39.000 -0.304 0.000 1.301 2141 F HN 0.026 nan 8.300 nan 0.000 0.482 2142 Y N 2.238 122.757 120.300 0.365 0.000 2.482 2142 Y HA 0.546 5.096 4.550 -0.000 0.000 0.334 2142 Y C -2.924 173.275 175.900 0.500 0.000 1.091 2142 Y CA -2.267 56.066 58.100 0.387 0.000 1.027 2142 Y CB 2.605 41.181 38.460 0.194 0.000 1.306 2142 Y HN 0.521 nan 8.280 nan 0.000 0.446 2143 P HA 0.179 nan 4.420 nan 0.000 0.279 2143 P C 0.080 177.308 177.300 -0.121 0.000 1.282 2143 P CA -0.101 62.476 63.100 -0.872 0.000 0.788 2143 P CB 1.134 32.454 31.700 -0.634 0.000 1.139 2144 R N -0.430 119.840 120.500 -0.383 0.000 2.148 2144 R HA -0.090 4.250 4.340 -0.000 0.000 0.227 2144 R C 0.049 176.366 176.300 0.030 0.000 1.103 2144 R CA 0.971 56.819 56.100 -0.419 0.000 0.983 2144 R CB -0.259 29.455 30.300 -0.978 0.000 0.874 2144 R HN 0.459 nan 8.270 nan 0.000 0.451 2145 E N 0.442 120.619 120.200 -0.039 0.000 2.351 2145 E HA 0.200 4.549 4.350 -0.000 0.000 0.266 2145 E C -0.979 175.646 176.600 0.042 0.000 1.031 2145 E CA 0.399 56.785 56.400 -0.023 0.000 0.911 2145 E CB 1.376 31.020 29.700 -0.093 0.000 0.986 2145 E HN 0.353 nan 8.360 nan 0.000 0.446 2146 A N 3.216 126.049 122.820 0.022 0.000 2.572 2146 A HA 0.684 5.004 4.320 -0.000 0.000 0.295 2146 A C -1.117 176.429 177.584 -0.063 0.000 1.072 2146 A CA -0.912 51.100 52.037 -0.042 0.000 0.691 2146 A CB 1.506 20.358 19.000 -0.247 0.000 1.291 2146 A HN 0.309 nan 8.150 nan 0.000 0.404 2147 K N 0.738 121.088 120.400 -0.083 0.000 2.292 2147 K HA 0.677 4.997 4.320 -0.000 0.000 0.257 2147 K C -1.664 174.873 176.600 -0.105 0.000 0.940 2147 K CA -0.290 55.954 56.287 -0.073 0.000 0.811 2147 K CB 1.617 34.080 32.500 -0.062 0.000 1.120 2147 K HN 0.527 nan 8.250 nan 0.000 0.428 2148 V N 5.015 124.872 119.914 -0.095 0.000 2.444 2148 V HA 0.445 4.565 4.120 -0.000 0.000 0.294 2148 V C -0.780 175.225 176.094 -0.149 0.000 1.022 2148 V CA -0.761 61.443 62.300 -0.161 0.000 0.850 2148 V CB 1.566 33.296 31.823 -0.154 0.000 0.992 2148 V HN 0.735 nan 8.190 nan 0.000 0.426 2149 Q N 3.127 122.799 119.800 -0.215 0.000 2.340 2149 Q HA 0.438 4.778 4.340 -0.000 0.000 0.268 2149 Q C -1.623 174.248 176.000 -0.215 0.000 1.031 2149 Q CA -0.521 55.204 55.803 -0.130 0.000 0.804 2149 Q CB 2.908 31.603 28.738 -0.071 0.000 1.286 2149 Q HN 0.722 nan 8.270 nan 0.000 0.448 2150 W N 2.501 123.802 121.300 0.001 0.000 2.390 2150 W HA 0.375 5.034 4.660 -0.000 0.000 0.312 2150 W C 0.019 176.518 176.519 -0.034 0.000 1.123 2150 W CA -0.389 56.959 57.345 0.005 0.000 1.202 2150 W CB 1.115 30.597 29.460 0.037 0.000 1.251 2150 W HN 0.177 nan 8.180 nan 0.000 0.511 2151 K N 2.804 123.312 120.400 0.180 0.000 2.397 2151 K HA 0.602 4.922 4.320 -0.000 0.000 0.253 2151 K C -1.351 175.220 176.600 -0.048 0.000 0.932 2151 K CA -1.065 55.242 56.287 0.033 0.000 0.795 2151 K CB 2.504 34.986 32.500 -0.029 0.000 1.159 2151 K HN 0.130 nan 8.250 nan 0.000 0.424 2152 V N 3.186 122.989 119.914 -0.185 0.000 2.376 2152 V HA 0.117 4.236 4.120 -0.000 0.000 0.287 2152 V C -0.327 175.527 176.094 -0.401 0.000 1.015 2152 V CA -0.607 61.428 62.300 -0.443 0.000 0.834 2152 V CB 1.113 32.569 31.823 -0.612 0.000 1.001 2152 V HN 0.874 nan 8.190 nan 0.000 0.428 2153 D N 3.903 124.104 120.400 -0.331 0.000 2.870 2153 D HA -0.199 4.441 4.640 -0.000 0.000 0.228 2153 D C 0.858 177.075 176.300 -0.137 0.000 1.147 2153 D CA 1.347 55.230 54.000 -0.195 0.000 0.757 2153 D CB -0.982 39.733 40.800 -0.142 0.000 1.091 2153 D HN 0.906 nan 8.370 nan 0.000 0.429 2154 N N -2.059 116.562 118.700 -0.131 0.000 2.829 2154 N HA -0.227 4.513 4.740 -0.000 0.000 0.250 2154 N C -0.554 174.908 175.510 -0.081 0.000 1.090 2154 N CA 1.270 54.266 53.050 -0.089 0.000 0.781 2154 N CB -0.932 37.514 38.487 -0.068 0.000 1.124 2154 N HN 0.599 nan 8.380 nan 0.000 0.559 2155 A N 0.400 123.155 122.820 -0.108 0.000 2.258 2155 A HA 0.523 4.843 4.320 -0.000 0.000 0.316 2155 A C 0.232 177.778 177.584 -0.063 0.000 1.279 2155 A CA -0.598 51.386 52.037 -0.089 0.000 0.876 2155 A CB 0.727 19.655 19.000 -0.120 0.000 1.170 2155 A HN 0.324 nan 8.150 nan 0.000 0.520 2156 L N 3.051 124.255 121.223 -0.031 0.000 2.513 2156 L HA 0.100 4.440 4.340 -0.000 0.000 0.272 2156 L C -0.380 176.499 176.870 0.016 0.000 1.187 2156 L CA 0.580 55.421 54.840 0.001 0.000 0.895 2156 L CB 0.520 42.579 42.059 0.001 0.000 1.147 2156 L HN 0.688 nan 8.230 nan 0.000 0.483 2157 Q N 3.762 123.599 119.800 0.061 0.000 2.230 2157 Q HA 0.432 4.772 4.340 -0.000 0.000 0.248 2157 Q C -0.361 175.687 176.000 0.080 0.000 0.915 2157 Q CA -0.317 55.526 55.803 0.067 0.000 0.900 2157 Q CB 1.918 30.719 28.738 0.105 0.000 1.229 2157 Q HN 0.736 nan 8.270 nan 0.000 0.439 2158 S N -1.531 114.201 115.700 0.053 0.000 2.546 2158 S HA 0.666 5.136 4.470 -0.000 0.000 0.272 2158 S C 0.446 175.069 174.600 0.039 0.000 1.140 2158 S CA -0.058 58.174 58.200 0.054 0.000 0.920 2158 S CB 1.764 64.988 63.200 0.040 0.000 1.083 2158 S HN 0.921 nan 8.310 nan 0.000 0.476 2159 G N 2.528 111.354 108.800 0.043 0.000 2.179 2159 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.260 2159 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.260 2159 G C 0.160 175.071 174.900 0.020 0.000 0.977 2159 G CA 0.416 45.534 45.100 0.031 0.000 0.641 2159 G HN 1.446 nan 8.290 nan 0.000 0.533 2160 N N -0.018 118.689 118.700 0.012 0.000 2.238 2160 N HA 0.365 5.105 4.740 -0.000 0.000 0.235 2160 N C 0.251 175.726 175.510 -0.058 0.000 1.209 2160 N CA 0.627 53.664 53.050 -0.021 0.000 0.879 2160 N CB 0.304 38.773 38.487 -0.029 0.000 1.136 2160 N HN 0.922 nan 8.380 nan 0.000 0.517 2161 S N -0.978 114.717 115.700 -0.009 0.000 2.599 2161 S HA 0.630 5.100 4.470 -0.000 0.000 0.287 2161 S C -0.959 173.684 174.600 0.070 0.000 1.105 2161 S CA -0.740 57.465 58.200 0.009 0.000 0.899 2161 S CB 2.418 65.675 63.200 0.096 0.000 1.100 2161 S HN 0.117 nan 8.310 nan 0.000 0.482 2162 Q N 0.350 120.203 119.800 0.089 0.000 2.359 2162 Q HA 0.474 4.814 4.340 -0.000 0.000 0.274 2162 Q C -1.323 174.754 176.000 0.129 0.000 1.074 2162 Q CA -0.597 55.262 55.803 0.093 0.000 0.810 2162 Q CB 2.750 31.523 28.738 0.059 0.000 1.342 2162 Q HN 0.749 nan 8.270 nan 0.000 0.427 2163 E N 0.619 120.891 120.200 0.119 0.000 2.221 2163 E HA 0.576 4.926 4.350 -0.000 0.000 0.268 2163 E C -1.183 175.481 176.600 0.107 0.000 0.933 2163 E CA -0.513 55.965 56.400 0.129 0.000 0.809 2163 E CB 2.240 32.012 29.700 0.121 0.000 1.190 2163 E HN 0.293 nan 8.360 nan 0.000 0.406 2164 S N 1.257 117.027 115.700 0.117 0.000 2.547 2164 S HA 0.517 4.987 4.470 -0.000 0.000 0.281 2164 S C -1.355 173.319 174.600 0.124 0.000 1.118 2164 S CA -0.637 57.625 58.200 0.103 0.000 0.947 2164 S CB 1.220 64.474 63.200 0.089 0.000 1.053 2164 S HN 0.226 nan 8.310 nan 0.000 0.482 2165 V N 3.815 123.798 119.914 0.115 0.000 2.604 2165 V HA 0.558 4.678 4.120 -0.000 0.000 0.305 2165 V C 0.649 176.821 176.094 0.130 0.000 1.043 2165 V CA -0.827 61.556 62.300 0.138 0.000 0.888 2165 V CB 1.758 33.653 31.823 0.120 0.000 0.995 2165 V HN 1.024 nan 8.190 nan 0.000 0.429 2166 T N 0.993 115.630 114.554 0.138 0.000 2.813 2166 T HA 0.325 4.675 4.350 -0.000 0.000 0.297 2166 T C 0.085 174.879 174.700 0.157 0.000 1.036 2166 T CA -0.646 61.520 62.100 0.110 0.000 1.044 2166 T CB 0.730 69.635 68.868 0.062 0.000 0.993 2166 T HN 0.609 nan 8.240 nan 0.000 0.535 2167 E N 0.753 121.010 120.200 0.095 0.000 2.408 2167 E HA 0.038 4.388 4.350 -0.000 0.000 0.259 2167 E C 0.284 176.858 176.600 -0.043 0.000 1.110 2167 E CA -0.196 56.258 56.400 0.090 0.000 0.929 2167 E CB 0.425 30.154 29.700 0.048 0.000 0.971 2167 E HN 0.729 nan 8.360 nan 0.000 0.438 2168 Q N 1.566 121.266 119.800 -0.166 0.000 2.286 2168 Q HA -0.091 4.249 4.340 -0.000 0.000 0.290 2168 Q C -0.100 175.702 176.000 -0.329 0.000 1.049 2168 Q CA 0.165 55.611 55.803 -0.596 0.000 0.923 2168 Q CB 0.539 28.956 28.738 -0.534 0.000 1.183 2168 Q HN 0.345 nan 8.270 nan 0.000 0.383 2169 D N 1.799 121.991 120.400 -0.347 0.000 2.425 2169 D HA -0.051 4.589 4.640 -0.000 0.000 0.247 2169 D C 0.654 176.852 176.300 -0.169 0.000 1.147 2169 D CA 0.390 54.270 54.000 -0.200 0.000 0.879 2169 D CB 1.036 41.733 40.800 -0.172 0.000 1.179 2169 D HN 0.734 nan 8.370 nan 0.000 0.456 2170 S N 4.085 119.721 115.700 -0.108 0.000 2.423 2170 S HA -0.113 4.357 4.470 -0.000 0.000 0.231 2170 S C 1.392 175.942 174.600 -0.083 0.000 1.014 2170 S CA 0.583 58.734 58.200 -0.081 0.000 0.965 2170 S CB 0.213 63.389 63.200 -0.041 0.000 0.785 2170 S HN 0.451 nan 8.310 nan 0.000 0.495 2171 K N 1.318 121.669 120.400 -0.082 0.000 2.214 2171 K HA 0.080 4.399 4.320 -0.000 0.000 0.201 2171 K C 1.126 177.674 176.600 -0.087 0.000 1.049 2171 K CA 1.380 57.626 56.287 -0.069 0.000 0.978 2171 K CB -0.216 32.255 32.500 -0.048 0.000 0.842 2171 K HN 0.665 nan 8.250 nan 0.000 0.474 2172 D N -1.175 119.162 120.400 -0.105 0.000 2.433 2172 D HA 0.069 4.709 4.640 -0.000 0.000 0.211 2172 D C -0.045 176.156 176.300 -0.166 0.000 1.114 2172 D CA 0.026 53.959 54.000 -0.112 0.000 0.837 2172 D CB 0.490 41.245 40.800 -0.076 0.000 0.984 2172 D HN -0.130 nan 8.370 nan 0.000 0.505 2173 S N -0.874 114.697 115.700 -0.215 0.000 3.490 2173 S HA -0.176 4.294 4.470 -0.000 0.000 0.301 2173 S C 0.572 174.988 174.600 -0.307 0.000 1.233 2173 S CA 1.040 59.060 58.200 -0.300 0.000 0.914 2173 S CB -2.629 60.365 63.200 -0.344 0.000 1.047 2173 S HN 0.857 nan 8.310 nan 0.000 0.602 2174 T N -1.251 113.146 114.554 -0.262 0.000 2.897 2174 T HA 0.746 5.096 4.350 -0.000 0.000 0.278 2174 T C -0.258 174.146 174.700 -0.494 0.000 0.981 2174 T CA -0.565 61.402 62.100 -0.221 0.000 0.973 2174 T CB 0.970 69.775 68.868 -0.105 0.000 1.092 2174 T HN 0.173 nan 8.240 nan 0.000 0.543 2175 Y N -0.726 119.335 120.300 -0.398 0.000 2.549 2175 Y HA 0.656 5.206 4.550 -0.000 0.000 0.339 2175 Y C 0.546 176.029 175.900 -0.696 0.000 1.053 2175 Y CA -0.816 56.957 58.100 -0.545 0.000 1.105 2175 Y CB 2.558 40.601 38.460 -0.696 0.000 1.258 2175 Y HN 0.761 nan 8.280 nan 0.000 0.478 2176 S N 1.722 117.336 115.700 -0.144 0.000 2.599 2176 S HA 0.749 5.219 4.470 -0.000 0.000 0.287 2176 S C -1.747 173.004 174.600 0.253 0.000 1.105 2176 S CA -0.798 57.453 58.200 0.085 0.000 0.899 2176 S CB 1.949 65.218 63.200 0.115 0.000 1.100 2176 S HN 0.571 nan 8.310 nan 0.000 0.482 2177 L N 2.017 123.485 121.223 0.409 0.000 2.445 2177 L HA 0.757 5.097 4.340 -0.000 0.000 0.262 2177 L C -0.960 176.059 176.870 0.249 0.000 0.974 2177 L CA -0.289 54.745 54.840 0.324 0.000 0.822 2177 L CB 2.019 44.312 42.059 0.390 0.000 1.339 2177 L HN 0.789 nan 8.230 nan 0.000 0.409 2178 S N 1.990 117.812 115.700 0.203 0.000 2.482 2178 S HA 0.714 5.184 4.470 -0.000 0.000 0.303 2178 S C -0.697 174.030 174.600 0.212 0.000 1.091 2178 S CA -0.601 57.724 58.200 0.208 0.000 1.057 2178 S CB 1.810 65.117 63.200 0.178 0.000 1.031 2178 S HN 0.638 nan 8.310 nan 0.000 0.485 2179 S N 1.684 117.548 115.700 0.273 0.000 2.519 2179 S HA 0.662 5.131 4.470 -0.000 0.000 0.309 2179 S C -0.930 173.964 174.600 0.490 0.000 1.100 2179 S CA -0.450 57.970 58.200 0.366 0.000 1.059 2179 S CB 0.980 64.415 63.200 0.391 0.000 1.008 2179 S HN 0.808 nan 8.310 nan 0.000 0.478 2180 T N 5.299 120.041 114.554 0.313 0.000 2.791 2180 T HA 0.412 4.762 4.350 -0.000 0.000 0.288 2180 T C -0.737 173.915 174.700 -0.079 0.000 0.999 2180 T CA -0.390 61.800 62.100 0.150 0.000 0.952 2180 T CB 0.915 69.830 68.868 0.078 0.000 0.938 2180 T HN 0.555 nan 8.240 nan 0.000 0.444 2181 L N 4.211 125.169 121.223 -0.441 0.000 2.276 2181 L HA 0.598 4.938 4.340 -0.000 0.000 0.286 2181 L C -0.278 176.384 176.870 -0.346 0.000 1.061 2181 L CA 0.342 54.776 54.840 -0.677 0.000 0.807 2181 L CB 0.923 42.095 42.059 -1.478 0.000 1.177 2181 L HN 0.560 nan 8.230 nan 0.000 0.429 2182 T N 6.557 120.984 114.554 -0.211 0.000 2.812 2182 T HA 0.748 5.098 4.350 -0.000 0.000 0.282 2182 T C -0.982 173.671 174.700 -0.078 0.000 0.990 2182 T CA -0.378 61.644 62.100 -0.130 0.000 0.960 2182 T CB 1.075 69.892 68.868 -0.086 0.000 0.948 2182 T HN 0.400 nan 8.240 nan 0.000 0.438 2183 L N 0.852 122.041 121.223 -0.056 0.000 2.359 2183 L HA 0.780 5.119 4.340 -0.000 0.000 0.256 2183 L C 0.513 177.389 176.870 0.009 0.000 1.026 2183 L CA -1.376 53.472 54.840 0.014 0.000 0.828 2183 L CB 0.616 42.739 42.059 0.108 0.000 1.406 2183 L HN 0.635 nan 8.230 nan 0.000 0.413 2184 S N -0.674 115.049 115.700 0.039 0.000 2.580 2184 S HA 0.168 4.638 4.470 -0.000 0.000 0.266 2184 S C 0.972 175.616 174.600 0.073 0.000 1.354 2184 S CA 0.074 58.296 58.200 0.036 0.000 1.008 2184 S CB 0.613 63.838 63.200 0.041 0.000 0.898 2184 S HN 0.824 nan 8.310 nan 0.000 0.555 2185 K N 0.993 121.426 120.400 0.055 0.000 2.063 2185 K HA -0.153 4.166 4.320 -0.000 0.000 0.208 2185 K C 2.248 178.936 176.600 0.148 0.000 1.048 2185 K CA 1.339 57.688 56.287 0.102 0.000 0.928 2185 K CB -0.891 31.644 32.500 0.059 0.000 0.713 2185 K HN 0.772 nan 8.250 nan 0.000 0.442 2186 A N 1.817 124.692 122.820 0.092 0.000 1.865 2186 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 2186 A C 1.754 179.385 177.584 0.078 0.000 1.191 2186 A CA 2.102 54.180 52.037 0.069 0.000 0.623 2186 A CB -0.697 18.328 19.000 0.042 0.000 0.826 2186 A HN 0.408 nan 8.150 nan 0.000 0.444 2187 D N -1.894 118.571 120.400 0.109 0.000 2.178 2187 D HA -0.144 4.496 4.640 -0.000 0.000 0.201 2187 D C 1.650 178.098 176.300 0.246 0.000 0.980 2187 D CA 1.449 55.534 54.000 0.142 0.000 0.842 2187 D CB -0.366 40.534 40.800 0.167 0.000 0.948 2187 D HN 0.612 nan 8.370 nan 0.000 0.472 2188 Y N 1.863 122.246 120.300 0.139 0.000 2.242 2188 Y HA -0.117 4.433 4.550 -0.000 0.000 0.291 2188 Y C 1.680 177.699 175.900 0.199 0.000 1.137 2188 Y CA 1.399 59.617 58.100 0.196 0.000 1.181 2188 Y CB 0.002 38.492 38.460 0.049 0.000 0.989 2188 Y HN -0.057 nan 8.280 nan 0.000 0.527 2189 E N -0.259 119.970 120.200 0.047 0.000 2.502 2189 E HA -0.071 4.279 4.350 -0.000 0.000 0.194 2189 E C 1.534 178.075 176.600 -0.099 0.000 1.062 2189 E CA 0.116 56.478 56.400 -0.062 0.000 0.867 2189 E CB 0.067 29.777 29.700 0.018 0.000 0.888 2189 E HN 0.348 nan 8.360 nan 0.000 0.510 2190 K N 0.301 120.606 120.400 -0.157 0.000 2.404 2190 K HA 0.021 4.341 4.320 -0.000 0.000 0.194 2190 K C 0.012 176.231 176.600 -0.636 0.000 1.023 2190 K CA 0.342 56.402 56.287 -0.379 0.000 1.094 2190 K CB 0.388 32.611 32.500 -0.462 0.000 0.841 2190 K HN 0.078 nan 8.250 nan 0.000 0.523 2191 H N -1.413 117.638 119.070 -0.032 0.000 2.949 2191 H HA 0.165 4.721 4.556 -0.000 0.000 0.356 2191 H C -0.032 175.245 175.328 -0.084 0.000 1.212 2191 H CA -0.649 55.339 56.048 -0.101 0.000 1.136 2191 H CB 1.934 31.568 29.762 -0.214 0.000 1.869 2191 H HN -0.181 nan 8.280 nan 0.000 0.556 2192 K N 0.546 120.939 120.400 -0.010 0.000 2.313 2192 K HA 0.155 4.475 4.320 -0.000 0.000 0.215 2192 K C -0.004 176.572 176.600 -0.041 0.000 1.109 2192 K CA 0.350 56.633 56.287 -0.007 0.000 0.895 2192 K CB 0.657 33.145 32.500 -0.019 0.000 1.234 2192 K HN 0.162 nan 8.250 nan 0.000 0.463 2193 V N 2.485 122.286 119.914 -0.188 0.000 2.432 2193 V HA 0.300 4.420 4.120 -0.000 0.000 0.275 2193 V C -1.645 174.182 176.094 -0.444 0.000 1.043 2193 V CA -0.533 61.633 62.300 -0.223 0.000 0.925 2193 V CB 0.484 32.216 31.823 -0.153 0.000 0.985 2193 V HN 0.232 nan 8.190 nan 0.000 0.466 2194 Y N 5.369 125.385 120.300 -0.473 0.000 2.328 2194 Y HA 0.767 5.317 4.550 -0.000 0.000 0.333 2194 Y C 0.352 176.139 175.900 -0.188 0.000 0.958 2194 Y CA -0.259 57.635 58.100 -0.342 0.000 1.167 2194 Y CB 1.959 40.116 38.460 -0.505 0.000 1.151 2194 Y HN 0.838 nan 8.280 nan 0.000 0.470 2195 A N 2.166 125.058 122.820 0.119 0.000 2.414 2195 A HA 0.761 5.081 4.320 -0.000 0.000 0.306 2195 A C -0.944 176.616 177.584 -0.040 0.000 1.054 2195 A CA -0.787 51.275 52.037 0.042 0.000 0.724 2195 A CB 0.507 19.481 19.000 -0.044 0.000 1.267 2195 A HN 0.910 nan 8.150 nan 0.000 0.418 2196 c N 0.821 119.244 118.600 -0.295 0.000 2.351 2196 c HA 0.825 5.394 4.570 -0.000 0.000 0.326 2196 c C -0.196 173.671 174.090 -0.371 0.000 1.272 2196 c CA -0.695 55.243 56.329 -0.650 0.000 1.650 2196 c CB 0.337 42.148 42.510 -1.166 0.000 2.257 2196 c HN 0.951 nan 8.230 nan 0.000 0.505 2197 E N 2.300 122.306 120.200 -0.323 0.000 2.133 2197 E HA 0.603 4.953 4.350 -0.000 0.000 0.274 2197 E C -1.251 175.221 176.600 -0.212 0.000 0.930 2197 E CA -0.406 55.867 56.400 -0.212 0.000 0.770 2197 E CB 1.509 31.121 29.700 -0.146 0.000 1.104 2197 E HN 0.724 nan 8.360 nan 0.000 0.403 2198 V N 4.150 123.953 119.914 -0.185 0.000 2.417 2198 V HA 0.339 4.459 4.120 -0.000 0.000 0.291 2198 V C -0.219 175.799 176.094 -0.128 0.000 1.024 2198 V CA -0.578 61.615 62.300 -0.178 0.000 0.861 2198 V CB 1.877 33.577 31.823 -0.206 0.000 0.985 2198 V HN 0.732 nan 8.190 nan 0.000 0.436 2199 T N 4.832 119.321 114.554 -0.108 0.000 2.797 2199 T HA 0.580 4.929 4.350 -0.000 0.000 0.279 2199 T C -0.827 173.854 174.700 -0.032 0.000 0.991 2199 T CA -0.341 61.718 62.100 -0.070 0.000 0.979 2199 T CB 0.714 69.540 68.868 -0.070 0.000 0.943 2199 T HN 0.778 nan 8.240 nan 0.000 0.444 2200 H N 1.509 120.500 119.070 -0.133 0.000 3.064 2200 H HA 0.195 4.751 4.556 -0.000 0.000 0.352 2200 H C 0.503 175.788 175.328 -0.071 0.000 1.260 2200 H CA -0.456 55.514 56.048 -0.131 0.000 1.160 2200 H CB 2.074 31.721 29.762 -0.192 0.000 1.879 2200 H HN 0.692 nan 8.280 nan 0.000 0.544 2201 Q N 2.265 121.713 119.800 -0.586 0.000 2.197 2201 Q HA -0.088 4.252 4.340 -0.000 0.000 0.207 2201 Q C 1.364 177.336 176.000 -0.046 0.000 0.984 2201 Q CA 2.045 57.679 55.803 -0.282 0.000 0.869 2201 Q CB -0.244 28.303 28.738 -0.319 0.000 0.906 2201 Q HN 0.811 nan 8.270 nan 0.000 0.426 2202 G N 0.075 108.985 108.800 0.185 0.000 2.744 2202 G HA2 0.093 4.053 3.960 -0.000 0.000 0.211 2202 G HA3 0.093 4.053 3.960 -0.000 0.000 0.211 2202 G C 0.228 175.209 174.900 0.134 0.000 1.143 2202 G CA -0.119 45.121 45.100 0.233 0.000 0.788 2202 G HN 0.179 nan 8.290 nan 0.000 0.534 2203 L N 0.721 122.006 121.223 0.104 0.000 2.296 2203 L HA 0.283 4.623 4.340 -0.000 0.000 0.286 2203 L C 1.228 178.103 176.870 0.008 0.000 1.023 2203 L CA -0.658 54.204 54.840 0.036 0.000 0.812 2203 L CB 2.076 44.143 42.059 0.013 0.000 1.223 2203 L HN -0.036 nan 8.230 nan 0.000 0.421 2204 S N 0.444 116.144 115.700 -0.000 0.000 2.383 2204 S HA -0.023 4.447 4.470 -0.000 0.000 0.227 2204 S C 0.551 175.140 174.600 -0.018 0.000 1.026 2204 S CA 0.626 58.821 58.200 -0.008 0.000 0.981 2204 S CB 0.047 63.243 63.200 -0.007 0.000 0.818 2204 S HN 0.702 nan 8.310 nan 0.000 0.472 2205 S N 0.829 116.515 115.700 -0.023 0.000 2.595 2205 S HA 0.539 5.009 4.470 -0.000 0.000 0.281 2205 S C -3.042 171.533 174.600 -0.041 0.000 1.117 2205 S CA -1.433 56.748 58.200 -0.031 0.000 0.873 2205 S CB 1.403 64.585 63.200 -0.031 0.000 1.108 2205 S HN -0.043 nan 8.310 nan 0.000 0.477 2206 P HA 0.180 nan 4.420 nan 0.000 0.265 2206 P C -1.132 176.124 177.300 -0.073 0.000 1.193 2206 P CA -0.195 62.867 63.100 -0.064 0.000 0.765 2206 P CB 0.283 31.944 31.700 -0.066 0.000 0.823 2207 V N 4.443 124.302 119.914 -0.092 0.000 2.407 2207 V HA 0.247 4.367 4.120 -0.000 0.000 0.278 2207 V C 0.331 176.352 176.094 -0.122 0.000 1.037 2207 V CA 0.066 62.304 62.300 -0.103 0.000 0.900 2207 V CB 1.338 33.090 31.823 -0.119 0.000 0.983 2207 V HN 0.526 nan 8.190 nan 0.000 0.459 2208 T N 6.093 120.583 114.554 -0.107 0.000 2.770 2208 T HA 0.463 4.813 4.350 -0.000 0.000 0.283 2208 T C -0.357 174.282 174.700 -0.100 0.000 0.988 2208 T CA -0.788 61.245 62.100 -0.111 0.000 0.957 2208 T CB 0.937 69.752 68.868 -0.088 0.000 0.930 2208 T HN 0.397 nan 8.240 nan 0.000 0.443 2209 K N 2.614 122.948 120.400 -0.110 0.000 2.244 2209 K HA 0.719 5.039 4.320 -0.000 0.000 0.260 2209 K C -0.257 176.337 176.600 -0.009 0.000 0.951 2209 K CA -0.638 55.608 56.287 -0.069 0.000 0.826 2209 K CB 2.055 34.496 32.500 -0.097 0.000 1.108 2209 K HN 0.807 nan 8.250 nan 0.000 0.433 2210 S N 1.344 117.072 115.700 0.045 0.000 2.638 2210 S HA 0.836 5.306 4.470 -0.000 0.000 0.274 2210 S C -0.858 173.864 174.600 0.204 0.000 1.157 2210 S CA -0.918 57.330 58.200 0.079 0.000 0.826 2210 S CB 1.288 64.484 63.200 -0.007 0.000 1.139 2210 S HN 0.499 nan 8.310 nan 0.000 0.474 2211 F N -0.910 119.122 119.950 0.137 0.000 2.645 2211 F HA 0.776 5.303 4.527 -0.000 0.000 0.310 2211 F C -1.444 174.453 175.800 0.161 0.000 1.102 2211 F CA -1.094 56.983 58.000 0.127 0.000 0.952 2211 F CB 0.911 39.989 39.000 0.131 0.000 1.326 2211 F HN 0.456 nan 8.300 nan 0.000 0.456 2212 N N 1.880 120.754 118.700 0.289 0.000 2.422 2212 N HA 0.249 4.989 4.740 -0.000 0.000 0.266 2212 N C -0.743 174.985 175.510 0.363 0.000 1.007 2212 N CA -0.626 52.539 53.050 0.192 0.000 0.941 2212 N CB 1.295 39.857 38.487 0.124 0.000 1.115 2212 N HN 0.557 nan 8.380 nan 0.000 0.492 2213 R N 1.926 122.605 120.500 0.299 0.000 2.480 2213 R HA 0.281 4.621 4.340 -0.000 0.000 0.303 2213 R C 0.517 176.916 176.300 0.165 0.000 0.985 2213 R CA 0.795 57.068 56.100 0.288 0.000 1.051 2213 R CB -0.675 29.649 30.300 0.041 0.000 0.935 2213 R HN 0.828 nan 8.270 nan 0.000 0.410 2214 G N 0.000 108.901 108.800 0.169 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 45.164 45.100 0.107 0.000 0.502 2214 G HN 0.000 nan 8.290 nan 0.000 0.925