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 2ny2_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 0.013 0.000 0.868 2001 D CB 0.000 40.807 40.800 0.011 0.000 0.688 2002 I N 0.986 121.571 120.570 0.025 0.000 2.436 2002 I HA 0.155 4.325 4.170 -0.000 0.000 0.289 2002 I C 0.217 176.351 176.117 0.028 0.000 1.083 2002 I CA -0.650 60.666 61.300 0.027 0.000 1.372 2002 I CB 1.131 39.146 38.000 0.026 0.000 1.408 2002 I HN 0.116 nan 8.210 nan 0.000 0.516 2003 V N 7.858 127.792 119.914 0.032 0.000 2.432 2003 V HA 0.289 4.409 4.120 -0.000 0.000 0.275 2003 V C 0.425 176.545 176.094 0.043 0.000 1.043 2003 V CA -0.497 61.827 62.300 0.040 0.000 0.925 2003 V CB 1.266 33.114 31.823 0.041 0.000 0.985 2003 V HN 0.568 nan 8.190 nan 0.000 0.466 2004 M N 4.079 123.707 119.600 0.046 0.000 2.180 2004 M HA 0.450 4.930 4.480 -0.000 0.000 0.350 2004 M C -0.135 176.209 176.300 0.073 0.000 1.125 2004 M CA -0.130 55.197 55.300 0.045 0.000 1.031 2004 M CB 1.101 33.710 32.600 0.016 0.000 1.623 2004 M HN 0.527 nan 8.290 nan 0.000 0.451 2005 T N 3.665 118.266 114.554 0.079 0.000 2.812 2005 T HA 0.521 4.871 4.350 -0.000 0.000 0.282 2005 T C -0.193 174.572 174.700 0.110 0.000 0.990 2005 T CA -0.696 61.459 62.100 0.092 0.000 0.960 2005 T CB 1.720 70.636 68.868 0.081 0.000 0.948 2005 T HN 0.501 nan 8.240 nan 0.000 0.438 2006 Q N 1.574 121.449 119.800 0.124 0.000 2.266 2006 Q HA 0.754 5.094 4.340 -0.000 0.000 0.261 2006 Q C -0.511 175.570 176.000 0.134 0.000 0.985 2006 Q CA -0.943 54.953 55.803 0.154 0.000 0.873 2006 Q CB 1.926 30.773 28.738 0.182 0.000 1.306 2006 Q HN 0.787 nan 8.270 nan 0.000 0.447 2007 S N 0.474 116.260 115.700 0.142 0.000 2.546 2007 S HA 0.714 5.184 4.470 -0.000 0.000 0.274 2007 S C -2.785 171.878 174.600 0.105 0.000 1.121 2007 S CA -1.426 56.839 58.200 0.109 0.000 0.887 2007 S CB 1.948 65.201 63.200 0.088 0.000 1.094 2007 S HN 0.344 nan 8.310 nan 0.000 0.474 2008 P HA 0.417 nan 4.420 nan 0.000 0.279 2008 P C 0.827 178.176 177.300 0.081 0.000 1.276 2008 P CA -0.485 62.658 63.100 0.073 0.000 0.801 2008 P CB 0.604 32.340 31.700 0.060 0.000 1.127 2009 A N 0.369 123.232 122.820 0.071 0.000 1.902 2009 A HA -0.008 4.312 4.320 -0.000 0.000 0.217 2009 A C 0.940 178.568 177.584 0.073 0.000 1.181 2009 A CA 1.635 53.714 52.037 0.071 0.000 0.623 2009 A CB -1.210 17.825 19.000 0.059 0.000 0.818 2009 A HN 0.612 nan 8.150 nan 0.000 0.443 2010 T N -0.404 114.193 114.554 0.071 0.000 2.848 2010 T HA 0.537 4.887 4.350 -0.000 0.000 0.285 2010 T C -1.290 173.463 174.700 0.089 0.000 0.995 2010 T CA -0.339 61.811 62.100 0.084 0.000 0.970 2010 T CB 1.622 70.532 68.868 0.070 0.000 0.976 2010 T HN 0.212 nan 8.240 nan 0.000 0.441 2011 L N 2.901 124.190 121.223 0.110 0.000 2.333 2011 L HA 0.702 5.042 4.340 -0.000 0.000 0.280 2011 L C -0.567 176.394 176.870 0.153 0.000 1.004 2011 L CA -0.113 54.790 54.840 0.105 0.000 0.820 2011 L CB 1.813 43.916 42.059 0.072 0.000 1.247 2011 L HN 0.567 nan 8.230 nan 0.000 0.416 2012 S N 4.076 119.864 115.700 0.148 0.000 2.438 2012 S HA 0.769 5.239 4.470 -0.000 0.000 0.316 2012 S C -0.781 173.922 174.600 0.172 0.000 1.084 2012 S CA -0.522 57.795 58.200 0.194 0.000 1.107 2012 S CB 1.213 64.536 63.200 0.204 0.000 0.981 2012 S HN 0.408 nan 8.310 nan 0.000 0.466 2013 V N 2.307 122.359 119.914 0.230 0.000 2.709 2013 V HA 0.468 4.587 4.120 -0.000 0.000 0.308 2013 V C 0.293 176.518 176.094 0.219 0.000 1.062 2013 V CA -0.852 61.565 62.300 0.195 0.000 0.901 2013 V CB 2.121 34.036 31.823 0.154 0.000 1.003 2013 V HN 0.764 nan 8.190 nan 0.000 0.425 2014 S N 4.741 120.513 115.700 0.121 0.000 2.564 2014 S HA 0.341 4.811 4.470 -0.000 0.000 0.278 2014 S C -2.355 172.332 174.600 0.145 0.000 1.333 2014 S CA -0.814 57.434 58.200 0.081 0.000 1.048 2014 S CB 0.788 64.008 63.200 0.034 0.000 0.900 2014 S HN 0.583 nan 8.310 nan 0.000 0.505 2015 P HA 0.178 nan 4.420 nan 0.000 0.264 2015 P C 0.810 178.167 177.300 0.094 0.000 1.183 2015 P CA 1.036 64.254 63.100 0.197 0.000 0.763 2015 P CB 0.240 32.002 31.700 0.104 0.000 0.807 2016 G N 1.380 110.221 108.800 0.068 0.000 2.199 2016 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.254 2016 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.254 2016 G C 0.154 175.042 174.900 -0.019 0.000 0.982 2016 G CA -0.155 44.949 45.100 0.008 0.000 0.632 2016 G HN 0.549 nan 8.290 nan 0.000 0.529 2017 E N -0.331 119.864 120.200 -0.009 0.000 2.302 2017 E HA 0.549 4.899 4.350 -0.000 0.000 0.255 2017 E C 0.472 177.027 176.600 -0.075 0.000 1.099 2017 E CA -0.986 55.396 56.400 -0.030 0.000 0.929 2017 E CB 1.090 30.788 29.700 -0.004 0.000 1.203 2017 E HN 0.295 nan 8.360 nan 0.000 0.459 2018 R N 0.085 120.537 120.500 -0.080 0.000 2.410 2018 R HA 0.485 4.825 4.340 -0.000 0.000 0.288 2018 R C -1.331 174.896 176.300 -0.122 0.000 1.051 2018 R CA -0.122 55.907 56.100 -0.119 0.000 1.021 2018 R CB 0.857 31.096 30.300 -0.102 0.000 1.032 2018 R HN 0.478 nan 8.270 nan 0.000 0.481 2019 A N 2.648 125.360 122.820 -0.180 0.000 2.355 2019 A HA 0.505 4.825 4.320 -0.000 0.000 0.317 2019 A C -1.088 176.377 177.584 -0.199 0.000 1.094 2019 A CA -0.609 51.321 52.037 -0.178 0.000 0.764 2019 A CB 2.000 20.859 19.000 -0.235 0.000 1.230 2019 A HN 0.695 nan 8.150 nan 0.000 0.448 2020 T N 2.854 117.319 114.554 -0.147 0.000 2.809 2020 T HA 0.552 4.901 4.350 -0.000 0.000 0.284 2020 T C -0.833 173.796 174.700 -0.118 0.000 0.992 2020 T CA -0.134 61.880 62.100 -0.144 0.000 0.957 2020 T CB 0.500 69.315 68.868 -0.088 0.000 0.942 2020 T HN 0.381 nan 8.240 nan 0.000 0.439 2021 L N 2.416 123.536 121.223 -0.171 0.000 2.334 2021 L HA 0.728 5.068 4.340 -0.000 0.000 0.276 2021 L C 0.381 177.299 176.870 0.081 0.000 1.014 2021 L CA -0.370 54.426 54.840 -0.074 0.000 0.815 2021 L CB 1.986 43.940 42.059 -0.175 0.000 1.268 2021 L HN 0.572 nan 8.230 nan 0.000 0.428 2022 S N 1.279 117.109 115.700 0.217 0.000 2.503 2022 S HA 0.721 5.191 4.470 -0.000 0.000 0.301 2022 S C -1.114 173.724 174.600 0.397 0.000 1.087 2022 S CA -0.504 57.870 58.200 0.291 0.000 1.042 2022 S CB 1.152 64.453 63.200 0.167 0.000 1.043 2022 S HN 0.769 nan 8.310 nan 0.000 0.489 2023 c N 4.832 123.681 118.600 0.415 0.000 2.535 2023 c HA 0.838 5.408 4.570 -0.000 0.000 0.319 2023 c C -0.789 173.458 174.090 0.263 0.000 1.171 2023 c CA -0.550 55.935 56.329 0.260 0.000 1.394 2023 c CB 0.879 43.396 42.510 0.013 0.000 1.990 2023 c HN 1.065 nan 8.230 nan 0.000 0.466 2024 R N 3.502 124.108 120.500 0.178 0.000 2.599 2024 R HA 0.816 5.156 4.340 -0.000 0.000 0.295 2024 R C -0.588 175.792 176.300 0.133 0.000 0.963 2024 R CA 0.060 56.256 56.100 0.159 0.000 0.883 2024 R CB 1.752 32.115 30.300 0.106 0.000 1.171 2024 R HN 1.001 nan 8.270 nan 0.000 0.450 2025 A N 1.435 124.343 122.820 0.148 0.000 2.320 2025 A HA 0.378 4.698 4.320 -0.000 0.000 0.334 2025 A C 0.508 178.135 177.584 0.072 0.000 1.147 2025 A CA -0.231 51.868 52.037 0.104 0.000 0.820 2025 A CB 1.262 20.343 19.000 0.135 0.000 1.218 2025 A HN 0.935 nan 8.150 nan 0.000 0.482 2026 S N 0.064 115.796 115.700 0.053 0.000 2.522 2026 S HA 0.094 4.564 4.470 -0.000 0.000 0.227 2026 S C 0.394 175.016 174.600 0.036 0.000 0.986 2026 S CA 0.787 59.011 58.200 0.041 0.000 0.929 2026 S CB -0.523 62.699 63.200 0.036 0.000 0.769 2026 S HN 0.903 nan 8.310 nan 0.000 0.529 2027 E N -0.150 120.075 120.200 0.042 0.000 2.437 2027 E HA 0.475 4.825 4.350 -0.000 0.000 0.280 2027 E C -1.151 175.478 176.600 0.048 0.000 1.044 2027 E CA -1.029 55.393 56.400 0.037 0.000 0.826 2027 E CB 0.669 30.388 29.700 0.031 0.000 1.358 2027 E HN -0.057 nan 8.360 nan 0.000 0.459 2028 S N -0.095 115.629 115.700 0.040 0.000 2.537 2028 S HA 0.090 4.560 4.470 -0.000 0.000 0.286 2028 S C 0.655 175.288 174.600 0.056 0.000 1.299 2028 S CA 0.106 58.335 58.200 0.050 0.000 1.067 2028 S CB 0.395 63.612 63.200 0.029 0.000 0.864 2028 S HN 0.820 nan 8.310 nan 0.000 0.494 2029 V N 2.004 121.972 119.914 0.090 0.000 3.176 2029 V HA 0.376 4.496 4.120 -0.000 0.000 0.332 2029 V C 0.765 176.872 176.094 0.021 0.000 1.414 2029 V CA 0.242 62.556 62.300 0.023 0.000 1.133 2029 V CB -1.310 30.481 31.823 -0.052 0.000 1.088 2029 V HN 0.942 nan 8.190 nan 0.000 0.473 2030 S N 1.670 117.416 115.700 0.077 0.000 4.138 2030 S HA -0.319 4.150 4.470 -0.000 0.000 0.574 2030 S C 1.142 175.832 174.600 0.150 0.000 1.895 2030 S CA 1.876 60.119 58.200 0.071 0.000 4.239 2030 S CB -1.708 61.501 63.200 0.016 0.000 0.264 2030 S HN 0.830 nan 8.310 nan 0.000 0.489 2031 S N 1.559 117.293 115.700 0.057 0.000 2.650 2031 S HA 0.233 4.703 4.470 -0.000 0.000 0.240 2031 S C -0.712 173.805 174.600 -0.139 0.000 1.007 2031 S CA -0.262 57.981 58.200 0.073 0.000 0.984 2031 S CB 0.190 63.436 63.200 0.077 0.000 0.910 2031 S HN 0.485 nan 8.310 nan 0.000 0.509 2032 D N 2.805 122.995 120.400 -0.350 0.000 2.608 2032 D HA 0.179 4.819 4.640 -0.000 0.000 0.224 2032 D C -0.563 175.004 176.300 -1.222 0.000 1.123 2032 D CA 0.233 53.659 54.000 -0.957 0.000 1.030 2032 D CB 0.150 40.383 40.800 -0.944 0.000 1.093 2032 D HN 0.195 nan 8.370 nan 0.000 0.497 2033 L N 1.163 121.954 121.223 -0.720 0.000 2.438 2033 L HA 0.671 5.011 4.340 -0.000 0.000 0.270 2033 L C -1.369 175.388 176.870 -0.189 0.000 0.972 2033 L CA -0.563 53.916 54.840 -0.601 0.000 0.831 2033 L CB 1.790 43.169 42.059 -1.133 0.000 1.273 2033 L HN 0.085 nan 8.230 nan 0.000 0.405 2034 A N 4.165 126.926 122.820 -0.099 0.000 2.380 2034 A HA 0.824 5.144 4.320 -0.000 0.000 0.315 2034 A C -2.069 175.360 177.584 -0.258 0.000 1.101 2034 A CA -0.496 51.505 52.037 -0.059 0.000 0.771 2034 A CB 1.116 20.110 19.000 -0.010 0.000 1.287 2034 A HN 0.728 nan 8.150 nan 0.000 0.436 2035 W N 0.096 121.293 121.300 -0.171 0.000 2.632 2035 W HA 0.662 5.322 4.660 -0.000 0.000 0.328 2035 W C -1.183 175.198 176.519 -0.228 0.000 1.044 2035 W CA 0.072 57.397 57.345 -0.034 0.000 1.225 2035 W CB 1.571 31.065 29.460 0.056 0.000 1.396 2035 W HN 0.615 nan 8.180 nan 0.000 0.499 2036 Y N 1.123 121.702 120.300 0.465 0.000 2.499 2036 Y HA 0.387 4.936 4.550 -0.000 0.000 0.347 2036 Y C -0.032 175.994 175.900 0.209 0.000 0.987 2036 Y CA -1.332 56.946 58.100 0.297 0.000 1.044 2036 Y CB 2.119 40.742 38.460 0.272 0.000 1.245 2036 Y HN 0.276 nan 8.280 nan 0.000 0.461 2037 Q N 2.631 122.520 119.800 0.148 0.000 2.312 2037 Q HA 0.403 4.743 4.340 -0.000 0.000 0.263 2037 Q C -1.548 174.407 176.000 -0.075 0.000 0.995 2037 Q CA -0.823 54.839 55.803 -0.235 0.000 0.853 2037 Q CB 1.936 30.484 28.738 -0.317 0.000 1.300 2037 Q HN 0.807 nan 8.270 nan 0.000 0.448 2038 Q N 3.319 123.048 119.800 -0.117 0.000 2.285 2038 Q HA 0.380 4.720 4.340 -0.000 0.000 0.269 2038 Q C -1.586 174.401 176.000 -0.022 0.000 1.030 2038 Q CA -0.534 55.270 55.803 0.001 0.000 0.788 2038 Q CB 1.710 30.528 28.738 0.134 0.000 1.266 2038 Q HN 0.527 nan 8.270 nan 0.000 0.438 2039 K N 3.350 123.748 120.400 -0.002 0.000 2.123 2039 K HA 0.511 4.831 4.320 -0.000 0.000 0.248 2039 K C -2.522 174.095 176.600 0.030 0.000 0.969 2039 K CA -2.043 54.254 56.287 0.017 0.000 0.882 2039 K CB 1.109 33.623 32.500 0.022 0.000 1.080 2039 K HN 0.399 nan 8.250 nan 0.000 0.441 2040 P HA -0.067 nan 4.420 nan 0.000 0.261 2040 P C 0.430 177.745 177.300 0.025 0.000 1.183 2040 P CA 1.032 64.154 63.100 0.038 0.000 0.761 2040 P CB 0.314 32.039 31.700 0.042 0.000 0.785 2041 G N 1.853 110.664 108.800 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 0.021 174.923 174.900 0.004 0.000 0.977 2041 G CA -0.184 44.922 45.100 0.009 0.000 0.641 2041 G HN 0.582 nan 8.290 nan 0.000 0.533 2042 Q N -0.314 119.489 119.800 0.005 0.000 2.359 2042 Q HA 0.744 5.084 4.340 -0.000 0.000 0.275 2042 Q C 0.325 176.320 176.000 -0.008 0.000 1.082 2042 Q CA -0.402 55.401 55.803 0.001 0.000 0.849 2042 Q CB 1.928 30.670 28.738 0.007 0.000 1.377 2042 Q HN 0.684 nan 8.270 nan 0.000 0.452 2043 A N 1.738 124.551 122.820 -0.013 0.000 2.386 2043 A HA 0.433 4.753 4.320 -0.000 0.000 0.248 2043 A C -2.197 175.382 177.584 -0.008 0.000 1.082 2043 A CA -0.953 51.069 52.037 -0.026 0.000 0.789 2043 A CB -0.512 18.474 19.000 -0.023 0.000 1.025 2043 A HN 0.384 nan 8.150 nan 0.000 0.490 2044 P HA 0.188 nan 4.420 nan 0.000 0.269 2044 P C -0.434 176.932 177.300 0.110 0.000 1.217 2044 P CA 0.014 63.139 63.100 0.041 0.000 0.783 2044 P CB 0.384 32.047 31.700 -0.061 0.000 0.898 2045 R N 2.514 123.117 120.500 0.172 0.000 2.476 2045 R HA 0.402 4.742 4.340 -0.000 0.000 0.305 2045 R C -1.117 175.302 176.300 0.198 0.000 0.965 2045 R CA -1.027 55.158 56.100 0.140 0.000 0.867 2045 R CB 0.627 30.947 30.300 0.033 0.000 1.176 2045 R HN 0.344 nan 8.270 nan 0.000 0.447 2046 L N 5.701 127.028 121.223 0.173 0.000 2.477 2046 L HA 0.112 4.451 4.340 -0.000 0.000 0.272 2046 L C -0.015 176.812 176.870 -0.071 0.000 1.157 2046 L CA 0.598 55.413 54.840 -0.042 0.000 0.889 2046 L CB 0.660 42.711 42.059 -0.015 0.000 1.158 2046 L HN 0.870 nan 8.230 nan 0.000 0.473 2047 L N 5.321 126.477 121.223 -0.112 0.000 2.349 2047 L HA 0.301 4.641 4.340 -0.000 0.000 0.200 2047 L C 0.038 176.895 176.870 -0.022 0.000 1.064 2047 L CA 0.097 54.875 54.840 -0.102 0.000 0.821 2047 L CB 0.115 42.109 42.059 -0.109 0.000 1.027 2047 L HN 0.453 nan 8.230 nan 0.000 0.476 2048 I N -0.568 120.026 120.570 0.040 0.000 2.619 2048 I HA 0.298 4.468 4.170 -0.000 0.000 0.292 2048 I C -1.156 175.034 176.117 0.122 0.000 1.100 2048 I CA -0.622 60.724 61.300 0.077 0.000 1.043 2048 I CB 1.942 40.064 38.000 0.203 0.000 1.239 2048 I HN 0.027 nan 8.210 nan 0.000 0.420 2049 Y N 0.725 121.047 120.300 0.036 0.000 2.605 2049 Y HA 0.750 5.300 4.550 -0.000 0.000 0.343 2049 Y C 0.797 176.760 175.900 0.105 0.000 1.036 2049 Y CA -1.109 57.026 58.100 0.058 0.000 1.065 2049 Y CB 1.302 39.763 38.460 0.002 0.000 1.288 2049 Y HN 0.775 nan 8.280 nan 0.000 0.481 2050 G N 0.495 109.473 108.800 0.298 0.000 2.283 2050 G HA2 0.034 3.994 3.960 -0.000 0.000 0.280 2050 G HA3 0.034 3.994 3.960 -0.000 0.000 0.280 2050 G C 0.956 175.887 174.900 0.052 0.000 1.029 2050 G CA 1.453 46.639 45.100 0.144 0.000 0.840 2050 G HN 2.347 nan 8.290 nan 0.000 0.505 2051 A N -2.641 120.214 122.820 0.059 0.000 3.275 2051 A HA -0.126 4.194 4.320 -0.000 0.000 0.241 2051 A C 2.221 179.910 177.584 0.175 0.000 0.607 2051 A CA 3.149 55.278 52.037 0.154 0.000 1.181 2051 A CB -1.786 17.383 19.000 0.281 0.000 1.304 2051 A HN 2.444 nan 8.150 nan 0.000 0.682 2052 S N -2.768 112.963 115.700 0.051 0.000 2.817 2052 S HA 0.406 4.876 4.470 -0.000 0.000 0.262 2052 S C 0.214 174.759 174.600 -0.090 0.000 1.051 2052 S CA 0.884 59.092 58.200 0.012 0.000 1.185 2052 S CB 0.124 63.340 63.200 0.025 0.000 1.152 2052 S HN 0.912 nan 8.310 nan 0.000 0.653 2053 T N 3.658 118.067 114.554 -0.242 0.000 2.728 2053 T HA 0.386 4.736 4.350 -0.000 0.000 0.296 2053 T C -0.086 174.369 174.700 -0.408 0.000 0.940 2053 T CA -0.368 61.488 62.100 -0.407 0.000 1.013 2053 T CB 0.724 69.131 68.868 -0.768 0.000 0.912 2053 T HN 0.248 nan 8.240 nan 0.000 0.484 2054 R N 2.032 122.422 120.500 -0.183 0.000 2.442 2054 R HA 0.445 4.785 4.340 -0.000 0.000 0.291 2054 R C 0.655 176.952 176.300 -0.007 0.000 1.069 2054 R CA -0.353 55.702 56.100 -0.075 0.000 1.022 2054 R CB 0.485 30.777 30.300 -0.013 0.000 0.976 2054 R HN 0.750 nan 8.270 nan 0.000 0.443 2055 A N 2.264 125.134 122.820 0.083 0.000 2.346 2055 A HA 0.144 4.464 4.320 -0.000 0.000 0.252 2055 A C 0.367 178.003 177.584 0.087 0.000 1.089 2055 A CA -0.430 51.718 52.037 0.186 0.000 0.797 2055 A CB 0.243 19.337 19.000 0.156 0.000 1.047 2055 A HN 0.793 nan 8.150 nan 0.000 0.494 2056 T N -1.207 113.398 114.554 0.084 0.000 2.940 2056 T HA 0.424 4.774 4.350 -0.000 0.000 0.309 2056 T C 1.244 175.960 174.700 0.027 0.000 1.056 2056 T CA 0.500 62.629 62.100 0.048 0.000 1.137 2056 T CB 0.671 69.564 68.868 0.040 0.000 0.976 2056 T HN 2.455 nan 8.240 nan 0.000 0.547 2057 G N 1.308 110.121 108.800 0.022 0.000 2.179 2057 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.260 2057 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.260 2057 G C 0.073 174.975 174.900 0.004 0.000 0.977 2057 G CA -0.052 45.056 45.100 0.014 0.000 0.641 2057 G HN 1.127 nan 8.290 nan 0.000 0.533 2058 V N 2.451 122.364 119.914 -0.002 0.000 2.383 2058 V HA 0.454 4.574 4.120 -0.000 0.000 0.275 2058 V C -1.232 174.903 176.094 0.068 0.000 1.036 2058 V CA -1.465 60.819 62.300 -0.026 0.000 0.889 2058 V CB 1.318 33.092 31.823 -0.082 0.000 0.985 2058 V HN 0.157 nan 8.190 nan 0.000 0.459 2059 P HA 0.167 nan 4.420 nan 0.000 0.269 2059 P C 0.663 178.081 177.300 0.197 0.000 1.215 2059 P CA -0.196 63.015 63.100 0.185 0.000 0.780 2059 P CB 0.757 32.602 31.700 0.242 0.000 0.898 2060 A N 2.980 125.858 122.820 0.096 0.000 2.070 2060 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 2060 A C 1.913 179.510 177.584 0.022 0.000 1.159 2060 A CA 1.265 53.334 52.037 0.055 0.000 0.656 2060 A CB -0.889 18.123 19.000 0.020 0.000 0.800 2060 A HN 0.683 nan 8.150 nan 0.000 0.453 2061 R N -1.652 118.837 120.500 -0.018 0.000 2.285 2061 R HA 0.022 4.362 4.340 -0.000 0.000 0.213 2061 R C -0.543 175.577 176.300 -0.300 0.000 1.068 2061 R CA 0.384 56.380 56.100 -0.174 0.000 1.004 2061 R CB -0.498 29.648 30.300 -0.257 0.000 0.873 2061 R HN 0.338 nan 8.270 nan 0.000 0.467 2062 F N 1.235 121.136 119.950 -0.081 0.000 2.420 2062 F HA 0.309 4.836 4.527 -0.000 0.000 0.352 2062 F C 0.330 176.061 175.800 -0.115 0.000 1.108 2062 F CA -0.347 57.586 58.000 -0.111 0.000 1.162 2062 F CB 1.769 40.724 39.000 -0.075 0.000 1.118 2062 F HN -0.083 nan 8.300 nan 0.000 0.510 2063 S N 2.341 118.035 115.700 -0.010 0.000 2.619 2063 S HA 0.761 5.231 4.470 -0.000 0.000 0.280 2063 S C -0.497 174.044 174.600 -0.097 0.000 1.150 2063 S CA -0.564 57.609 58.200 -0.046 0.000 0.978 2063 S CB 1.084 64.244 63.200 -0.067 0.000 1.041 2063 S HN 0.900 nan 8.310 nan 0.000 0.485 2064 G N 2.105 110.876 108.800 -0.047 0.000 2.416 2064 G HA2 0.684 4.643 3.960 -0.000 0.000 0.329 2064 G HA3 0.684 4.643 3.960 -0.000 0.000 0.329 2064 G C -0.560 174.385 174.900 0.075 0.000 1.173 2064 G CA -0.422 44.676 45.100 -0.004 0.000 0.929 2064 G HN 1.204 nan 8.290 nan 0.000 0.475 2065 S N -0.176 115.610 115.700 0.143 0.000 2.638 2065 S HA 0.954 5.424 4.470 -0.000 0.000 0.274 2065 S C -0.062 174.665 174.600 0.213 0.000 1.157 2065 S CA -0.014 58.266 58.200 0.133 0.000 0.826 2065 S CB 1.723 64.953 63.200 0.049 0.000 1.139 2065 S HN 2.588 nan 8.310 nan 0.000 0.474 2066 G N 0.077 108.934 108.800 0.095 0.000 2.497 2066 G HA2 0.449 4.409 3.960 -0.000 0.000 0.686 2066 G HA3 0.449 4.409 3.960 -0.000 0.000 0.686 2066 G C -0.546 174.272 174.900 -0.136 0.000 1.288 2066 G CA -0.002 45.043 45.100 -0.091 0.000 0.899 2066 G HN 2.378 nan 8.290 nan 0.000 0.608 2067 S N -1.132 114.273 115.700 -0.491 0.000 2.611 2067 S HA 0.984 5.454 4.470 -0.000 0.000 0.268 2067 S C 1.087 175.414 174.600 -0.455 0.000 1.156 2067 S CA 0.686 58.718 58.200 -0.280 0.000 0.817 2067 S CB 1.310 64.473 63.200 -0.062 0.000 1.122 2067 S HN 3.101 nan 8.310 nan 0.000 0.466 2068 G N 1.519 110.248 108.800 -0.118 0.000 2.950 2068 G HA2 0.035 3.995 3.960 -0.000 0.000 0.299 2068 G HA3 0.035 3.995 3.960 -0.000 0.000 0.299 2068 G C 0.720 175.604 174.900 -0.026 0.000 1.310 2068 G CA 1.076 46.135 45.100 -0.069 0.000 0.994 2068 G HN 2.169 nan 8.290 nan 0.000 0.575 2069 A N 0.362 123.092 122.820 -0.150 0.000 2.585 2069 A HA 0.676 4.996 4.320 -0.000 0.000 0.266 2069 A C 0.355 177.891 177.584 -0.079 0.000 1.178 2069 A CA 1.510 53.546 52.037 -0.002 0.000 0.966 2069 A CB 0.407 19.417 19.000 0.017 0.000 1.170 2069 A HN 0.865 nan 8.150 nan 0.000 0.558 2070 E N -0.478 119.448 120.200 -0.458 0.000 2.260 2070 E HA 0.632 4.981 4.350 -0.000 0.000 0.266 2070 E C -1.784 174.458 176.600 -0.597 0.000 0.887 2070 E CA -0.409 55.808 56.400 -0.306 0.000 0.777 2070 E CB 1.099 30.700 29.700 -0.165 0.000 1.205 2070 E HN 0.186 nan 8.360 nan 0.000 0.414 2071 F N 1.151 121.172 119.950 0.119 0.000 2.599 2071 F HA 0.563 5.090 4.527 -0.000 0.000 0.311 2071 F C -0.130 175.859 175.800 0.315 0.000 1.076 2071 F CA -0.673 57.453 58.000 0.210 0.000 0.937 2071 F CB 2.750 41.889 39.000 0.231 0.000 1.282 2071 F HN 0.168 nan 8.300 nan 0.000 0.460 2072 T N 2.734 117.570 114.554 0.469 0.000 2.916 2072 T HA 0.549 4.898 4.350 -0.000 0.000 0.298 2072 T C -1.723 172.957 174.700 -0.033 0.000 1.031 2072 T CA -0.468 61.771 62.100 0.231 0.000 0.993 2072 T CB 1.834 70.746 68.868 0.072 0.000 1.045 2072 T HN 0.449 nan 8.240 nan 0.000 0.454 2073 L N 3.255 124.165 121.223 -0.522 0.000 2.296 2073 L HA 0.690 5.030 4.340 -0.000 0.000 0.286 2073 L C -0.450 176.126 176.870 -0.489 0.000 1.023 2073 L CA 0.156 54.473 54.840 -0.871 0.000 0.812 2073 L CB 1.389 42.370 42.059 -1.797 0.000 1.223 2073 L HN 0.638 nan 8.230 nan 0.000 0.421 2074 T N 6.447 120.795 114.554 -0.344 0.000 2.792 2074 T HA 0.597 4.947 4.350 -0.000 0.000 0.280 2074 T C -0.206 174.305 174.700 -0.315 0.000 0.990 2074 T CA -0.113 61.823 62.100 -0.274 0.000 0.960 2074 T CB 0.863 69.621 68.868 -0.183 0.000 0.939 2074 T HN 0.414 nan 8.240 nan 0.000 0.439 2075 I N 2.905 123.250 120.570 -0.376 0.000 2.354 2075 I HA 0.197 4.367 4.170 -0.000 0.000 0.286 2075 I C 1.556 177.453 176.117 -0.367 0.000 1.007 2075 I CA -0.598 60.397 61.300 -0.508 0.000 1.167 2075 I CB 1.674 39.280 38.000 -0.657 0.000 1.320 2075 I HN 0.753 nan 8.210 nan 0.000 0.458 2076 S N 2.889 118.400 115.700 -0.316 0.000 2.383 2076 S HA -0.060 4.409 4.470 -0.000 0.000 0.227 2076 S C 0.913 175.404 174.600 -0.182 0.000 1.026 2076 S CA 0.470 58.546 58.200 -0.207 0.000 0.981 2076 S CB 0.074 63.178 63.200 -0.161 0.000 0.818 2076 S HN 0.582 nan 8.310 nan 0.000 0.472 2077 S N 0.304 115.876 115.700 -0.214 0.000 2.680 2077 S HA 0.468 4.938 4.470 -0.000 0.000 0.262 2077 S C -0.827 173.656 174.600 -0.196 0.000 1.138 2077 S CA -0.801 57.303 58.200 -0.161 0.000 1.072 2077 S CB 0.312 63.446 63.200 -0.109 0.000 1.097 2077 S HN 0.429 nan 8.310 nan 0.000 0.468 2078 L N 4.969 126.071 121.223 -0.201 0.000 2.534 2078 L HA 0.236 4.576 4.340 -0.000 0.000 0.271 2078 L C 0.570 177.365 176.870 -0.124 0.000 1.178 2078 L CA -0.095 54.581 54.840 -0.273 0.000 0.907 2078 L CB 0.390 42.221 42.059 -0.379 0.000 1.164 2078 L HN 0.581 nan 8.230 nan 0.000 0.482 2079 Q N 1.431 121.161 119.800 -0.117 0.000 2.193 2079 Q HA 0.186 4.526 4.340 -0.000 0.000 0.246 2079 Q C 1.225 177.306 176.000 0.135 0.000 0.959 2079 Q CA -0.130 55.687 55.803 0.023 0.000 0.904 2079 Q CB 1.397 30.148 28.738 0.022 0.000 1.238 2079 Q HN 0.733 nan 8.270 nan 0.000 0.469 2080 S N 0.229 116.055 115.700 0.211 0.000 2.400 2080 S HA -0.187 4.283 4.470 -0.000 0.000 0.232 2080 S C 1.126 175.908 174.600 0.302 0.000 1.025 2080 S CA 1.602 59.988 58.200 0.310 0.000 0.993 2080 S CB -0.112 63.181 63.200 0.155 0.000 0.808 2080 S HN 0.707 nan 8.310 nan 0.000 0.478 2081 E N 1.121 121.430 120.200 0.181 0.000 2.502 2081 E HA -0.018 4.332 4.350 -0.000 0.000 0.194 2081 E C 0.104 176.805 176.600 0.169 0.000 1.062 2081 E CA 0.484 56.978 56.400 0.158 0.000 0.867 2081 E CB -0.303 29.467 29.700 0.116 0.000 0.888 2081 E HN 0.487 nan 8.360 nan 0.000 0.510 2082 D N 0.379 120.851 120.400 0.120 0.000 2.354 2082 D HA 0.076 4.716 4.640 -0.000 0.000 0.209 2082 D C -0.284 176.042 176.300 0.044 0.000 1.015 2082 D CA 0.072 54.132 54.000 0.100 0.000 0.867 2082 D CB -0.176 40.556 40.800 -0.114 0.000 0.933 2082 D HN 0.128 nan 8.370 nan 0.000 0.520 2083 F N 1.212 121.271 119.950 0.182 0.000 2.471 2083 F HA 0.453 4.980 4.527 -0.000 0.000 0.365 2083 F C 0.933 176.824 175.800 0.152 0.000 1.095 2083 F CA -0.205 57.899 58.000 0.174 0.000 1.174 2083 F CB 0.691 39.751 39.000 0.101 0.000 1.105 2083 F HN -0.152 nan 8.300 nan 0.000 0.535 2084 A N 1.897 124.907 122.820 0.317 0.000 2.428 2084 A HA 0.689 5.009 4.320 -0.000 0.000 0.304 2084 A C -1.765 175.875 177.584 0.093 0.000 1.085 2084 A CA -0.825 51.280 52.037 0.113 0.000 0.605 2084 A CB 0.398 19.344 19.000 -0.090 0.000 1.393 2084 A HN 0.268 nan 8.150 nan 0.000 0.541 2085 V N 0.454 120.327 119.914 -0.069 0.000 2.472 2085 V HA 0.548 4.667 4.120 -0.000 0.000 0.290 2085 V C -1.182 174.737 176.094 -0.292 0.000 1.037 2085 V CA -0.108 62.137 62.300 -0.092 0.000 0.908 2085 V CB 0.967 32.709 31.823 -0.135 0.000 0.985 2085 V HN 0.659 nan 8.190 nan 0.000 0.454 2086 Y N 3.372 123.610 120.300 -0.103 0.000 2.364 2086 Y HA 0.643 5.192 4.550 -0.000 0.000 0.340 2086 Y C -0.607 175.286 175.900 -0.013 0.000 0.975 2086 Y CA -0.565 57.579 58.100 0.073 0.000 1.089 2086 Y CB 1.746 40.329 38.460 0.204 0.000 1.192 2086 Y HN 0.522 nan 8.280 nan 0.000 0.454 2087 Y N 1.776 122.358 120.300 0.471 0.000 2.429 2087 Y HA 0.539 5.089 4.550 -0.000 0.000 0.342 2087 Y C 0.153 176.256 175.900 0.339 0.000 1.004 2087 Y CA -1.431 56.895 58.100 0.376 0.000 1.075 2087 Y CB 1.365 39.999 38.460 0.291 0.000 1.214 2087 Y HN 0.739 nan 8.280 nan 0.000 0.455 2088 c N 1.788 120.488 118.600 0.167 0.000 2.358 2088 c HA 0.795 5.365 4.570 -0.000 0.000 0.354 2088 c C -0.577 173.498 174.090 -0.026 0.000 1.183 2088 c CA -0.632 55.508 56.329 -0.316 0.000 2.150 2088 c CB 1.279 43.225 42.510 -0.939 0.000 2.361 2088 c HN 0.886 nan 8.230 nan 0.000 0.535 2089 Q N 1.644 121.338 119.800 -0.178 0.000 2.271 2089 Q HA 0.428 4.767 4.340 -0.000 0.000 0.268 2089 Q C -1.386 174.445 176.000 -0.282 0.000 1.021 2089 Q CA -0.051 55.576 55.803 -0.292 0.000 0.802 2089 Q CB 2.098 30.637 28.738 -0.332 0.000 1.282 2089 Q HN 0.966 nan 8.270 nan 0.000 0.431 2090 Q N 2.375 121.994 119.800 -0.301 0.000 2.230 2090 Q HA 0.360 4.699 4.340 -0.000 0.000 0.253 2090 Q C -1.172 174.665 176.000 -0.272 0.000 0.919 2090 Q CA -0.176 55.433 55.803 -0.323 0.000 0.908 2090 Q CB 0.656 29.247 28.738 -0.245 0.000 1.245 2090 Q HN 0.643 nan 8.270 nan 0.000 0.437 2091 Y N 0.179 120.207 120.300 -0.454 0.000 2.658 2091 Y HA 0.471 5.021 4.550 -0.000 0.000 0.273 2091 Y C 0.117 175.787 175.900 -0.384 0.000 0.992 2091 Y CA -0.793 56.767 58.100 -0.901 0.000 1.105 2091 Y CB -0.168 37.519 38.460 -1.289 0.000 1.188 2091 Y HN 0.804 nan 8.280 nan 0.000 0.616 2092 N N 1.377 119.963 118.700 -0.189 0.000 2.395 2092 N HA -0.095 4.645 4.740 -0.000 0.000 0.175 2092 N C -0.339 175.263 175.510 0.154 0.000 1.029 2092 N CA 0.358 53.373 53.050 -0.058 0.000 0.897 2092 N CB 0.249 38.679 38.487 -0.095 0.000 0.991 2092 N HN 0.587 nan 8.380 nan 0.000 0.441 2093 N N -0.085 118.769 118.700 0.257 0.000 2.483 2093 N HA 0.025 4.764 4.740 -0.000 0.000 0.269 2093 N C -1.105 174.648 175.510 0.405 0.000 1.209 2093 N CA -0.178 53.031 53.050 0.264 0.000 0.969 2093 N CB 0.457 39.039 38.487 0.159 0.000 1.173 2093 N HN 0.150 nan 8.380 nan 0.000 0.475 2094 W N 1.046 122.394 121.300 0.080 0.000 3.211 2094 W HA 0.329 4.989 4.660 -0.000 0.000 0.335 2094 W C -2.505 174.026 176.519 0.019 0.000 1.113 2094 W CA -1.466 55.910 57.345 0.051 0.000 1.235 2094 W CB 1.266 30.762 29.460 0.060 0.000 1.365 2094 W HN 0.506 nan 8.180 nan 0.000 0.476 2095 P HA 0.088 nan 4.420 nan 0.000 0.267 2095 P C -2.497 174.427 177.300 -0.626 0.000 1.201 2095 P CA -0.352 62.113 63.100 -1.059 0.000 0.775 2095 P CB -0.044 31.259 31.700 -0.661 0.000 0.854 2096 P HA 0.195 nan 4.420 nan 0.000 0.276 2096 P C -0.542 176.416 177.300 -0.570 0.000 1.243 2096 P CA 0.007 62.725 63.100 -0.635 0.000 0.768 2096 P CB 0.697 31.881 31.700 -0.860 0.000 0.856 2097 R N 2.826 123.105 120.500 -0.370 0.000 2.638 2097 R HA 0.260 4.600 4.340 -0.000 0.000 0.261 2097 R C -0.479 175.822 176.300 0.002 0.000 1.515 2097 R CA -0.449 55.538 56.100 -0.188 0.000 1.623 2097 R CB 0.034 30.274 30.300 -0.101 0.000 1.347 2097 R HN 0.380 nan 8.270 nan 0.000 0.705 2098 Y N 0.516 120.794 120.300 -0.037 0.000 2.397 2098 Y HA 0.255 4.805 4.550 -0.000 0.000 0.335 2098 Y C 1.370 177.198 175.900 -0.120 0.000 1.213 2098 Y CA -0.713 57.344 58.100 -0.072 0.000 1.391 2098 Y CB 0.722 39.138 38.460 -0.074 0.000 1.293 2098 Y HN 0.206 nan 8.280 nan 0.000 0.557 2099 T N -0.438 114.103 114.554 -0.021 0.000 2.903 2099 T HA 0.767 5.117 4.350 -0.000 0.000 0.299 2099 T C -1.090 173.475 174.700 -0.224 0.000 1.093 2099 T CA -0.924 61.145 62.100 -0.052 0.000 1.002 2099 T CB 1.400 70.280 68.868 0.020 0.000 1.127 2099 T HN 0.206 nan 8.240 nan 0.000 0.488 2100 F N 0.324 120.281 119.950 0.012 0.000 2.507 2100 F HA 0.693 5.220 4.527 -0.000 0.000 0.327 2100 F C 1.294 177.121 175.800 0.046 0.000 1.068 2100 F CA -0.520 57.485 58.000 0.008 0.000 0.965 2100 F CB 1.665 40.627 39.000 -0.064 0.000 1.192 2100 F HN 1.019 nan 8.300 nan 0.000 0.476 2101 G N 0.490 109.453 108.800 0.273 0.000 2.651 2101 G HA2 0.167 4.127 3.960 -0.000 0.000 0.260 2101 G HA3 0.167 4.127 3.960 -0.000 0.000 0.260 2101 G C 0.203 175.306 174.900 0.338 0.000 1.216 2101 G CA -0.396 44.844 45.100 0.232 0.000 0.913 2101 G HN 0.548 nan 8.290 nan 0.000 0.535 2102 Q N -0.226 119.730 119.800 0.259 0.000 2.403 2102 Q HA 0.228 4.568 4.340 -0.000 0.000 0.203 2102 Q C 1.164 177.336 176.000 0.285 0.000 0.932 2102 Q CA 0.686 56.654 55.803 0.275 0.000 0.945 2102 Q CB 0.167 29.007 28.738 0.170 0.000 1.045 2102 Q HN 1.182 nan 8.270 nan 0.000 0.511 2103 G N 0.442 109.359 108.800 0.196 0.000 2.719 2103 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.686 2103 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.686 2103 G C -0.713 174.172 174.900 -0.025 0.000 1.201 2103 G CA -0.602 44.385 45.100 -0.188 0.000 0.768 2103 G HN 0.047 nan 8.290 nan 0.000 0.629 2104 T N 1.655 116.212 114.554 0.005 0.000 2.809 2104 T HA 0.555 4.905 4.350 -0.000 0.000 0.284 2104 T C 0.522 175.287 174.700 0.108 0.000 0.992 2104 T CA -0.571 61.586 62.100 0.094 0.000 0.957 2104 T CB 1.314 70.276 68.868 0.157 0.000 0.942 2104 T HN 0.709 nan 8.240 nan 0.000 0.439 2105 R N 3.309 123.870 120.500 0.101 0.000 2.216 2105 R HA 0.412 4.752 4.340 -0.000 0.000 0.332 2105 R C -0.866 175.551 176.300 0.195 0.000 1.056 2105 R CA -0.721 55.462 56.100 0.139 0.000 0.901 2105 R CB 0.179 30.547 30.300 0.115 0.000 1.039 2105 R HN 0.326 nan 8.270 nan 0.000 0.456 2106 L N 5.330 126.716 121.223 0.272 0.000 2.262 2106 L HA 0.325 4.665 4.340 -0.000 0.000 0.288 2106 L C -0.865 176.270 176.870 0.441 0.000 1.035 2106 L CA -0.125 54.892 54.840 0.296 0.000 0.820 2106 L CB 1.041 43.242 42.059 0.238 0.000 1.204 2106 L HN 0.726 nan 8.230 nan 0.000 0.424 2107 E N 4.107 124.556 120.200 0.414 0.000 2.320 2107 E HA 0.593 4.942 4.350 -0.000 0.000 0.264 2107 E C -0.923 175.805 176.600 0.213 0.000 0.923 2107 E CA -0.802 55.810 56.400 0.355 0.000 0.796 2107 E CB 1.385 31.274 29.700 0.315 0.000 1.262 2107 E HN 0.478 nan 8.360 nan 0.000 0.428 2108 I N 1.542 121.958 120.570 -0.257 0.000 2.396 2108 I HA 0.123 4.293 4.170 -0.000 0.000 0.289 2108 I C 0.379 176.374 176.117 -0.205 0.000 1.056 2108 I CA -0.363 60.606 61.300 -0.552 0.000 1.365 2108 I CB 0.548 38.042 38.000 -0.843 0.000 1.407 2108 I HN 0.432 nan 8.210 nan 0.000 0.509 2109 K N 8.152 128.500 120.400 -0.085 0.000 2.316 2109 K HA 0.335 4.655 4.320 -0.000 0.000 0.289 2109 K C -0.251 176.180 176.600 -0.281 0.000 1.070 2109 K CA -0.405 55.839 56.287 -0.070 0.000 0.928 2109 K CB 0.586 33.128 32.500 0.069 0.000 1.039 2109 K HN 0.661 nan 8.250 nan 0.000 0.480 2110 R N 0.769 120.892 120.500 -0.627 0.000 2.950 2110 R HA 0.396 4.736 4.340 -0.000 0.000 0.253 2110 R C -0.570 175.561 176.300 -0.282 0.000 1.168 2110 R CA -0.993 54.827 56.100 -0.466 0.000 1.014 2110 R CB 0.205 30.184 30.300 -0.535 0.000 1.228 2110 R HN 0.486 nan 8.270 nan 0.000 0.487 2111 T N -1.143 113.341 114.554 -0.118 0.000 2.856 2111 T HA 0.221 4.571 4.350 -0.000 0.000 0.306 2111 T C 0.633 175.422 174.700 0.147 0.000 1.062 2111 T CA -0.826 61.290 62.100 0.027 0.000 1.083 2111 T CB 0.762 69.643 68.868 0.021 0.000 0.984 2111 T HN 0.290 nan 8.240 nan 0.000 0.542 2112 V N 1.697 121.740 119.914 0.215 0.000 2.673 2112 V HA 0.450 4.570 4.120 -0.000 0.000 0.303 2112 V C 0.724 176.966 176.094 0.247 0.000 1.046 2112 V CA 0.074 62.551 62.300 0.294 0.000 1.126 2112 V CB -0.030 31.911 31.823 0.197 0.000 0.934 2112 V HN 1.244 nan 8.190 nan 0.000 0.487 2113 A N 4.552 127.567 122.820 0.326 0.000 2.375 2113 A HA 0.823 5.143 4.320 -0.000 0.000 0.295 2113 A C -0.012 177.715 177.584 0.238 0.000 1.066 2113 A CA -0.214 51.963 52.037 0.233 0.000 0.722 2113 A CB 1.222 20.340 19.000 0.197 0.000 1.206 2113 A HN 1.302 nan 8.150 nan 0.000 0.435 2114 A N 4.189 127.098 122.820 0.148 0.000 2.407 2114 A HA 0.679 4.999 4.320 -0.000 0.000 0.248 2114 A C -2.191 175.378 177.584 -0.026 0.000 1.082 2114 A CA -1.125 50.941 52.037 0.048 0.000 0.785 2114 A CB -0.333 18.696 19.000 0.048 0.000 1.020 2114 A HN 0.605 nan 8.150 nan 0.000 0.489 2115 P HA 0.202 nan 4.420 nan 0.000 0.275 2115 P C -0.609 176.640 177.300 -0.085 0.000 1.228 2115 P CA -0.186 62.866 63.100 -0.080 0.000 0.786 2115 P CB 0.942 32.433 31.700 -0.349 0.000 0.927 2116 S N 0.971 116.653 115.700 -0.030 0.000 2.475 2116 S HA 0.323 4.793 4.470 -0.000 0.000 0.281 2116 S C 0.176 174.568 174.600 -0.347 0.000 1.198 2116 S CA -0.580 57.505 58.200 -0.192 0.000 1.063 2116 S CB 0.440 63.593 63.200 -0.078 0.000 0.972 2116 S HN 0.198 nan 8.310 nan 0.000 0.486 2117 V N 4.623 124.216 119.914 -0.535 0.000 2.435 2117 V HA 0.579 4.699 4.120 -0.000 0.000 0.290 2117 V C -0.774 174.902 176.094 -0.697 0.000 1.030 2117 V CA -0.546 61.498 62.300 -0.427 0.000 0.881 2117 V CB 0.586 32.246 31.823 -0.272 0.000 0.983 2117 V HN 0.760 nan 8.190 nan 0.000 0.445 2118 F N 4.138 124.043 119.950 -0.075 0.000 2.576 2118 F HA 0.682 5.209 4.527 -0.000 0.000 0.313 2118 F C -0.206 175.450 175.800 -0.240 0.000 1.078 2118 F CA -0.667 57.215 58.000 -0.197 0.000 0.921 2118 F CB 2.032 40.881 39.000 -0.252 0.000 1.232 2118 F HN 0.310 nan 8.300 nan 0.000 0.459 2119 I N 2.206 122.680 120.570 -0.159 0.000 2.509 2119 I HA 0.556 4.725 4.170 -0.000 0.000 0.293 2119 I C -1.736 174.194 176.117 -0.312 0.000 1.020 2119 I CA -0.701 60.564 61.300 -0.059 0.000 1.088 2119 I CB 1.428 39.534 38.000 0.176 0.000 1.267 2119 I HN 0.442 nan 8.210 nan 0.000 0.430 2120 F N 7.945 127.992 119.950 0.161 0.000 2.460 2120 F HA 0.520 5.046 4.527 -0.000 0.000 0.341 2120 F C -2.159 173.584 175.800 -0.096 0.000 1.130 2120 F CA -2.172 55.831 58.000 0.005 0.000 0.962 2120 F CB 1.212 40.226 39.000 0.023 0.000 1.171 2120 F HN 0.246 nan 8.300 nan 0.000 0.436 2121 P HA 0.182 nan 4.420 nan 0.000 0.274 2121 P C -2.599 174.598 177.300 -0.172 0.000 1.246 2121 P CA -1.465 61.347 63.100 -0.481 0.000 0.795 2121 P CB -0.022 31.084 31.700 -0.989 0.000 1.006 2122 P HA 0.008 nan 4.420 nan 0.000 0.269 2122 P C 0.125 177.341 177.300 -0.140 0.000 1.209 2122 P CA 0.179 63.154 63.100 -0.208 0.000 0.776 2122 P CB 0.161 31.615 31.700 -0.410 0.000 0.876 2123 S N 0.865 116.501 115.700 -0.106 0.000 2.593 2123 S HA 0.082 4.552 4.470 -0.000 0.000 0.269 2123 S C 0.844 175.409 174.600 -0.060 0.000 1.334 2123 S CA -0.335 57.823 58.200 -0.071 0.000 1.015 2123 S CB 0.365 63.527 63.200 -0.063 0.000 0.912 2123 S HN 0.337 nan 8.310 nan 0.000 0.541 2124 D N 0.702 121.083 120.400 -0.033 0.000 2.178 2124 D HA -0.102 4.538 4.640 -0.000 0.000 0.201 2124 D C 1.737 178.025 176.300 -0.021 0.000 0.980 2124 D CA 1.360 55.351 54.000 -0.015 0.000 0.842 2124 D CB -0.279 40.519 40.800 -0.002 0.000 0.948 2124 D HN 0.877 nan 8.370 nan 0.000 0.472 2125 E N 0.512 120.695 120.200 -0.029 0.000 2.077 2125 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 2125 E C 1.985 178.563 176.600 -0.036 0.000 0.989 2125 E CA 0.833 57.216 56.400 -0.028 0.000 0.800 2125 E CB 0.076 29.758 29.700 -0.030 0.000 0.746 2125 E HN 0.234 nan 8.360 nan 0.000 0.452 2126 Q N -0.084 119.685 119.800 -0.052 0.000 2.119 2126 Q HA -0.156 4.184 4.340 -0.000 0.000 0.201 2126 Q C 2.194 178.156 176.000 -0.064 0.000 0.972 2126 Q CA 0.763 56.528 55.803 -0.064 0.000 0.847 2126 Q CB 0.070 28.756 28.738 -0.087 0.000 0.903 2126 Q HN 0.261 nan 8.270 nan 0.000 0.433 2127 L N 1.294 122.478 121.223 -0.066 0.000 2.127 2127 L HA -0.183 4.157 4.340 -0.000 0.000 0.211 2127 L C 2.278 179.142 176.870 -0.011 0.000 1.089 2127 L CA 1.742 56.557 54.840 -0.041 0.000 0.757 2127 L CB -0.680 41.371 42.059 -0.012 0.000 0.899 2127 L HN 0.149 nan 8.230 nan 0.000 0.434 2128 K N -0.365 120.028 120.400 -0.012 0.000 2.211 2128 K HA -0.086 4.234 4.320 -0.000 0.000 0.203 2128 K C 2.006 178.601 176.600 -0.008 0.000 1.050 2128 K CA 1.465 57.749 56.287 -0.005 0.000 0.945 2128 K CB -0.193 32.303 32.500 -0.007 0.000 0.732 2128 K HN 0.408 nan 8.250 nan 0.000 0.451 2129 S N -1.793 113.896 115.700 -0.017 0.000 2.548 2129 S HA 0.227 4.697 4.470 -0.000 0.000 0.215 2129 S C 1.288 175.880 174.600 -0.015 0.000 0.976 2129 S CA 0.161 58.351 58.200 -0.017 0.000 0.908 2129 S CB 0.181 63.367 63.200 -0.024 0.000 0.781 2129 S HN 0.494 nan 8.310 nan 0.000 0.519 2130 G N -0.042 108.751 108.800 -0.013 0.000 2.163 2130 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.213 2130 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.213 2130 G C 0.036 174.928 174.900 -0.013 0.000 0.991 2130 G CA 0.004 45.102 45.100 -0.004 0.000 0.653 2130 G HN 0.654 nan 8.290 nan 0.000 0.518 2131 T N 0.026 114.556 114.554 -0.040 0.000 2.900 2131 T HA 0.778 5.128 4.350 -0.000 0.000 0.295 2131 T C -0.300 174.321 174.700 -0.133 0.000 1.044 2131 T CA 0.298 62.359 62.100 -0.065 0.000 0.995 2131 T CB 2.094 70.926 68.868 -0.059 0.000 1.072 2131 T HN 1.490 nan 8.240 nan 0.000 0.473 2132 A N 1.920 124.628 122.820 -0.187 0.000 2.340 2132 A HA 0.702 5.022 4.320 -0.000 0.000 0.297 2132 A C -0.187 177.223 177.584 -0.289 0.000 1.195 2132 A CA -0.661 51.154 52.037 -0.369 0.000 0.769 2132 A CB 0.734 19.296 19.000 -0.730 0.000 1.163 2132 A HN 0.639 nan 8.150 nan 0.000 0.472 2133 S N 1.144 116.702 115.700 -0.236 0.000 2.442 2133 S HA 0.562 5.032 4.470 -0.000 0.000 0.297 2133 S C -0.165 174.347 174.600 -0.148 0.000 1.131 2133 S CA -0.467 57.631 58.200 -0.169 0.000 1.092 2133 S CB 1.310 64.446 63.200 -0.107 0.000 0.998 2133 S HN 0.596 nan 8.310 nan 0.000 0.478 2134 V N 3.837 123.670 119.914 -0.134 0.000 2.417 2134 V HA 0.475 4.594 4.120 -0.000 0.000 0.291 2134 V C -0.337 175.872 176.094 0.192 0.000 1.024 2134 V CA -0.746 61.572 62.300 0.029 0.000 0.861 2134 V CB 1.519 33.352 31.823 0.016 0.000 0.985 2134 V HN 0.640 nan 8.190 nan 0.000 0.436 2135 V N 3.915 124.060 119.914 0.385 0.000 2.384 2135 V HA 0.355 4.474 4.120 -0.000 0.000 0.287 2135 V C -0.076 176.389 176.094 0.619 0.000 1.020 2135 V CA -0.432 62.148 62.300 0.467 0.000 0.850 2135 V CB 1.632 33.642 31.823 0.311 0.000 0.987 2135 V HN 1.032 nan 8.190 nan 0.000 0.436 2136 c N 7.440 126.384 118.600 0.574 0.000 2.281 2136 c HA 0.770 5.340 4.570 -0.000 0.000 0.325 2136 c C -0.408 173.850 174.090 0.281 0.000 1.282 2136 c CA -0.618 55.898 56.329 0.311 0.000 1.640 2136 c CB 0.182 42.663 42.510 -0.049 0.000 2.288 2136 c HN 0.834 nan 8.230 nan 0.000 0.507 2137 L N 7.135 128.542 121.223 0.307 0.000 2.313 2137 L HA 0.727 5.067 4.340 -0.000 0.000 0.283 2137 L C -1.163 175.862 176.870 0.258 0.000 1.013 2137 L CA -0.115 54.929 54.840 0.340 0.000 0.816 2137 L CB 1.258 43.621 42.059 0.506 0.000 1.236 2137 L HN 0.576 nan 8.230 nan 0.000 0.419 2138 L N 5.288 126.644 121.223 0.221 0.000 2.276 2138 L HA 0.498 4.838 4.340 -0.000 0.000 0.286 2138 L C -0.305 176.797 176.870 0.387 0.000 1.024 2138 L CA -0.020 54.925 54.840 0.175 0.000 0.826 2138 L CB 0.852 42.889 42.059 -0.037 0.000 1.211 2138 L HN 0.610 nan 8.230 nan 0.000 0.422 2139 N N 2.869 121.779 118.700 0.351 0.000 2.400 2139 N HA 0.365 5.105 4.740 -0.000 0.000 0.288 2139 N C -0.593 175.091 175.510 0.290 0.000 1.024 2139 N CA -0.238 53.014 53.050 0.338 0.000 0.894 2139 N CB 0.683 39.397 38.487 0.378 0.000 1.173 2139 N HN 0.384 nan 8.380 nan 0.000 0.487 2140 N N 1.553 120.361 118.700 0.179 0.000 2.681 2140 N HA -0.213 4.527 4.740 -0.000 0.000 0.259 2140 N C -1.384 174.210 175.510 0.140 0.000 1.066 2140 N CA 0.840 53.939 53.050 0.081 0.000 0.717 2140 N CB -1.632 36.905 38.487 0.083 0.000 0.885 2140 N HN 0.479 nan 8.380 nan 0.000 0.547 2141 F N -1.507 118.481 119.950 0.063 0.000 2.575 2141 F HA 0.846 5.372 4.527 -0.000 0.000 0.330 2141 F C -0.294 175.656 175.800 0.249 0.000 1.056 2141 F CA -1.414 56.603 58.000 0.027 0.000 0.964 2141 F CB 1.335 40.164 39.000 -0.285 0.000 1.258 2141 F HN 0.046 nan 8.300 nan 0.000 0.484 2142 Y N 1.994 122.513 120.300 0.364 0.000 2.482 2142 Y HA 0.523 5.073 4.550 -0.000 0.000 0.334 2142 Y C -2.954 173.225 175.900 0.465 0.000 1.091 2142 Y CA -2.269 56.053 58.100 0.370 0.000 1.027 2142 Y CB 2.484 41.059 38.460 0.193 0.000 1.306 2142 Y HN 0.523 nan 8.280 nan 0.000 0.446 2143 P HA 0.215 nan 4.420 nan 0.000 0.289 2143 P C 0.097 177.304 177.300 -0.156 0.000 1.299 2143 P CA -0.134 62.375 63.100 -0.985 0.000 0.766 2143 P CB 1.182 32.425 31.700 -0.763 0.000 1.226 2144 R N -0.436 119.823 120.500 -0.401 0.000 2.120 2144 R HA -0.102 4.238 4.340 -0.000 0.000 0.234 2144 R C 0.096 176.421 176.300 0.043 0.000 1.123 2144 R CA 1.108 56.951 56.100 -0.429 0.000 0.975 2144 R CB -0.323 29.415 30.300 -0.937 0.000 0.866 2144 R HN 0.468 nan 8.270 nan 0.000 0.446 2145 E N 0.255 120.438 120.200 -0.028 0.000 2.417 2145 E HA 0.220 4.570 4.350 -0.000 0.000 0.261 2145 E C -0.951 175.689 176.600 0.066 0.000 1.000 2145 E CA 0.497 56.894 56.400 -0.006 0.000 0.919 2145 E CB 1.401 31.052 29.700 -0.080 0.000 0.955 2145 E HN 0.381 nan 8.360 nan 0.000 0.455 2146 A N 3.416 126.258 122.820 0.036 0.000 2.606 2146 A HA 0.654 4.974 4.320 -0.000 0.000 0.293 2146 A C -1.157 176.397 177.584 -0.052 0.000 1.082 2146 A CA -0.877 51.146 52.037 -0.023 0.000 0.685 2146 A CB 1.507 20.380 19.000 -0.211 0.000 1.284 2146 A HN 0.426 nan 8.150 nan 0.000 0.408 2147 K N 1.091 121.446 120.400 -0.075 0.000 2.376 2147 K HA 0.674 4.994 4.320 -0.000 0.000 0.257 2147 K C -1.732 174.809 176.600 -0.098 0.000 0.939 2147 K CA -0.394 55.854 56.287 -0.066 0.000 0.809 2147 K CB 1.737 34.202 32.500 -0.057 0.000 1.121 2147 K HN 0.500 nan 8.250 nan 0.000 0.425 2148 V N 4.423 124.284 119.914 -0.087 0.000 2.487 2148 V HA 0.371 4.491 4.120 -0.000 0.000 0.298 2148 V C -0.770 175.247 176.094 -0.127 0.000 1.028 2148 V CA -0.806 61.407 62.300 -0.146 0.000 0.860 2148 V CB 1.598 33.334 31.823 -0.145 0.000 0.991 2148 V HN 0.796 nan 8.190 nan 0.000 0.427 2149 Q N 2.832 122.517 119.800 -0.191 0.000 2.356 2149 Q HA 0.455 4.795 4.340 -0.000 0.000 0.270 2149 Q C -1.687 174.199 176.000 -0.191 0.000 1.058 2149 Q CA -0.560 55.180 55.803 -0.106 0.000 0.802 2149 Q CB 3.015 31.720 28.738 -0.055 0.000 1.303 2149 Q HN 0.725 nan 8.270 nan 0.000 0.444 2150 W N 2.220 123.520 121.300 0.001 0.000 2.390 2150 W HA 0.392 5.052 4.660 -0.000 0.000 0.312 2150 W C -0.065 176.433 176.519 -0.036 0.000 1.123 2150 W CA -0.373 56.974 57.345 0.002 0.000 1.202 2150 W CB 1.139 30.617 29.460 0.030 0.000 1.251 2150 W HN 0.184 nan 8.180 nan 0.000 0.511 2151 K N 2.789 123.292 120.400 0.171 0.000 2.426 2151 K HA 0.571 4.891 4.320 -0.000 0.000 0.254 2151 K C -1.343 175.231 176.600 -0.044 0.000 0.936 2151 K CA -0.993 55.314 56.287 0.033 0.000 0.801 2151 K CB 2.355 34.841 32.500 -0.024 0.000 1.139 2151 K HN 0.134 nan 8.250 nan 0.000 0.424 2152 V N 3.296 123.109 119.914 -0.168 0.000 2.350 2152 V HA 0.118 4.238 4.120 -0.000 0.000 0.285 2152 V C -0.345 175.535 176.094 -0.357 0.000 1.014 2152 V CA -0.637 61.413 62.300 -0.416 0.000 0.831 2152 V CB 1.093 32.560 31.823 -0.594 0.000 1.000 2152 V HN 0.867 nan 8.190 nan 0.000 0.433 2153 D N 4.101 124.322 120.400 -0.298 0.000 2.800 2153 D HA -0.199 4.441 4.640 -0.000 0.000 0.232 2153 D C 1.003 177.234 176.300 -0.114 0.000 1.137 2153 D CA 1.287 55.189 54.000 -0.164 0.000 0.718 2153 D CB -0.985 39.758 40.800 -0.094 0.000 1.084 2153 D HN 0.864 nan 8.370 nan 0.000 0.432 2154 N N -2.155 116.478 118.700 -0.113 0.000 2.828 2154 N HA -0.244 4.496 4.740 -0.000 0.000 0.248 2154 N C -0.298 175.172 175.510 -0.068 0.000 1.044 2154 N CA 1.336 54.340 53.050 -0.076 0.000 0.851 2154 N CB -1.012 37.441 38.487 -0.057 0.000 1.136 2154 N HN 0.628 nan 8.380 nan 0.000 0.572 2155 A N 0.667 123.432 122.820 -0.091 0.000 2.276 2155 A HA 0.470 4.790 4.320 -0.000 0.000 0.300 2155 A C 0.447 177.997 177.584 -0.056 0.000 1.235 2155 A CA -0.515 51.476 52.037 -0.075 0.000 0.867 2155 A CB 0.559 19.499 19.000 -0.101 0.000 1.137 2155 A HN 0.328 nan 8.150 nan 0.000 0.527 2156 L N 3.187 124.394 121.223 -0.027 0.000 2.462 2156 L HA 0.124 4.464 4.340 -0.000 0.000 0.272 2156 L C -0.319 176.558 176.870 0.013 0.000 1.166 2156 L CA 0.436 55.277 54.840 0.001 0.000 0.880 2156 L CB 0.533 42.593 42.059 0.002 0.000 1.142 2156 L HN 0.695 nan 8.230 nan 0.000 0.473 2157 Q N 3.452 123.285 119.800 0.055 0.000 2.227 2157 Q HA 0.390 4.730 4.340 -0.000 0.000 0.245 2157 Q C -0.640 175.401 176.000 0.069 0.000 0.926 2157 Q CA -0.221 55.616 55.803 0.057 0.000 0.895 2157 Q CB 1.839 30.635 28.738 0.096 0.000 1.230 2157 Q HN 0.669 nan 8.270 nan 0.000 0.450 2158 S N -1.013 114.713 115.700 0.043 0.000 2.603 2158 S HA 0.527 4.997 4.470 -0.000 0.000 0.274 2158 S C 0.175 174.793 174.600 0.029 0.000 1.168 2158 S CA 0.416 58.642 58.200 0.043 0.000 0.963 2158 S CB 0.751 63.969 63.200 0.031 0.000 1.078 2158 S HN 0.876 nan 8.310 nan 0.000 0.477 2159 G N 3.957 112.778 108.800 0.034 0.000 2.179 2159 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.260 2159 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.260 2159 G C 0.115 175.020 174.900 0.009 0.000 0.977 2159 G CA 0.559 45.673 45.100 0.023 0.000 0.641 2159 G HN 1.173 nan 8.290 nan 0.000 0.533 2160 N N 0.054 118.751 118.700 -0.003 0.000 2.235 2160 N HA 0.366 5.106 4.740 -0.000 0.000 0.231 2160 N C 0.277 175.739 175.510 -0.080 0.000 1.177 2160 N CA 0.581 53.608 53.050 -0.039 0.000 0.874 2160 N CB 0.314 38.770 38.487 -0.051 0.000 1.097 2160 N HN 0.895 nan 8.380 nan 0.000 0.518 2161 S N -0.968 114.715 115.700 -0.028 0.000 2.599 2161 S HA 0.635 5.105 4.470 -0.000 0.000 0.287 2161 S C -0.934 173.702 174.600 0.060 0.000 1.105 2161 S CA -0.746 57.449 58.200 -0.008 0.000 0.899 2161 S CB 2.423 65.671 63.200 0.080 0.000 1.100 2161 S HN 0.113 nan 8.310 nan 0.000 0.482 2162 Q N 0.305 120.155 119.800 0.084 0.000 2.331 2162 Q HA 0.449 4.789 4.340 -0.000 0.000 0.272 2162 Q C -1.388 174.688 176.000 0.126 0.000 1.062 2162 Q CA -0.535 55.321 55.803 0.089 0.000 0.806 2162 Q CB 2.785 31.556 28.738 0.055 0.000 1.312 2162 Q HN 0.756 nan 8.270 nan 0.000 0.431 2163 E N 0.639 120.910 120.200 0.118 0.000 2.212 2163 E HA 0.586 4.936 4.350 -0.000 0.000 0.270 2163 E C -1.126 175.536 176.600 0.105 0.000 0.956 2163 E CA -0.509 55.968 56.400 0.128 0.000 0.825 2163 E CB 2.201 31.974 29.700 0.121 0.000 1.167 2163 E HN 0.300 nan 8.360 nan 0.000 0.400 2164 S N 1.197 116.966 115.700 0.114 0.000 2.541 2164 S HA 0.542 5.012 4.470 -0.000 0.000 0.280 2164 S C -1.417 173.255 174.600 0.120 0.000 1.112 2164 S CA -0.640 57.620 58.200 0.100 0.000 0.925 2164 S CB 1.255 64.506 63.200 0.085 0.000 1.067 2164 S HN 0.222 nan 8.310 nan 0.000 0.479 2165 V N 3.692 123.673 119.914 0.112 0.000 2.656 2165 V HA 0.558 4.678 4.120 -0.000 0.000 0.307 2165 V C 0.613 176.781 176.094 0.124 0.000 1.051 2165 V CA -0.796 61.583 62.300 0.132 0.000 0.893 2165 V CB 1.804 33.698 31.823 0.118 0.000 0.999 2165 V HN 1.038 nan 8.190 nan 0.000 0.426 2166 T N 0.935 115.567 114.554 0.131 0.000 2.766 2166 T HA 0.341 4.690 4.350 -0.000 0.000 0.295 2166 T C 0.087 174.874 174.700 0.146 0.000 1.024 2166 T CA -0.637 61.524 62.100 0.103 0.000 1.018 2166 T CB 0.735 69.637 68.868 0.056 0.000 1.002 2166 T HN 0.596 nan 8.240 nan 0.000 0.532 2167 E N 0.711 120.962 120.200 0.086 0.000 2.408 2167 E HA 0.046 4.396 4.350 -0.000 0.000 0.259 2167 E C 0.261 176.826 176.600 -0.058 0.000 1.110 2167 E CA -0.202 56.245 56.400 0.079 0.000 0.929 2167 E CB 0.393 30.118 29.700 0.041 0.000 0.971 2167 E HN 0.742 nan 8.360 nan 0.000 0.438 2168 Q N 1.615 121.309 119.800 -0.177 0.000 2.300 2168 Q HA -0.092 4.248 4.340 -0.000 0.000 0.280 2168 Q C -0.140 175.660 176.000 -0.335 0.000 1.033 2168 Q CA 0.109 55.555 55.803 -0.596 0.000 0.903 2168 Q CB 0.523 28.948 28.738 -0.521 0.000 1.195 2168 Q HN 0.310 nan 8.270 nan 0.000 0.386 2169 D N 1.920 122.107 120.400 -0.354 0.000 2.458 2169 D HA -0.062 4.578 4.640 -0.000 0.000 0.243 2169 D C 0.644 176.840 176.300 -0.173 0.000 1.146 2169 D CA 0.405 54.282 54.000 -0.205 0.000 0.877 2169 D CB 0.996 41.689 40.800 -0.179 0.000 1.176 2169 D HN 0.725 nan 8.370 nan 0.000 0.461 2170 S N 3.902 119.535 115.700 -0.112 0.000 2.474 2170 S HA -0.081 4.389 4.470 -0.000 0.000 0.235 2170 S C 1.374 175.923 174.600 -0.084 0.000 0.997 2170 S CA 0.508 58.656 58.200 -0.086 0.000 0.949 2170 S CB 0.296 63.470 63.200 -0.044 0.000 0.766 2170 S HN 0.412 nan 8.310 nan 0.000 0.517 2171 K N 1.410 121.759 120.400 -0.085 0.000 2.190 2171 K HA 0.069 4.389 4.320 -0.000 0.000 0.202 2171 K C 1.057 177.604 176.600 -0.089 0.000 1.045 2171 K CA 1.478 57.722 56.287 -0.071 0.000 0.976 2171 K CB -0.223 32.246 32.500 -0.051 0.000 0.849 2171 K HN 0.650 nan 8.250 nan 0.000 0.468 2172 D N -1.369 118.967 120.400 -0.106 0.000 2.433 2172 D HA 0.086 4.726 4.640 -0.000 0.000 0.211 2172 D C -0.044 176.158 176.300 -0.165 0.000 1.114 2172 D CA -0.009 53.924 54.000 -0.111 0.000 0.837 2172 D CB 0.566 41.322 40.800 -0.074 0.000 0.984 2172 D HN -0.131 nan 8.370 nan 0.000 0.505 2173 S N -0.877 114.694 115.700 -0.215 0.000 3.490 2173 S HA -0.177 4.293 4.470 -0.000 0.000 0.301 2173 S C 0.567 174.983 174.600 -0.307 0.000 1.233 2173 S CA 1.048 59.068 58.200 -0.300 0.000 0.914 2173 S CB -2.493 60.504 63.200 -0.338 0.000 1.047 2173 S HN 0.850 nan 8.310 nan 0.000 0.602 2174 T N -1.243 113.155 114.554 -0.260 0.000 2.897 2174 T HA 0.750 5.100 4.350 -0.000 0.000 0.278 2174 T C -0.265 174.146 174.700 -0.482 0.000 0.981 2174 T CA -0.559 61.416 62.100 -0.208 0.000 0.973 2174 T CB 0.979 69.790 68.868 -0.094 0.000 1.092 2174 T HN 0.177 nan 8.240 nan 0.000 0.543 2175 Y N -0.801 119.276 120.300 -0.372 0.000 2.549 2175 Y HA 0.653 5.203 4.550 -0.000 0.000 0.339 2175 Y C 0.505 175.983 175.900 -0.704 0.000 1.053 2175 Y CA -0.853 56.930 58.100 -0.529 0.000 1.105 2175 Y CB 2.589 40.648 38.460 -0.668 0.000 1.258 2175 Y HN 0.755 nan 8.280 nan 0.000 0.478 2176 S N 1.737 117.339 115.700 -0.163 0.000 2.599 2176 S HA 0.752 5.222 4.470 -0.000 0.000 0.294 2176 S C -1.731 173.011 174.600 0.238 0.000 1.094 2176 S CA -0.797 57.445 58.200 0.069 0.000 0.931 2176 S CB 1.966 65.234 63.200 0.114 0.000 1.093 2176 S HN 0.568 nan 8.310 nan 0.000 0.488 2177 L N 1.996 123.465 121.223 0.410 0.000 2.445 2177 L HA 0.749 5.089 4.340 -0.000 0.000 0.262 2177 L C -0.904 176.115 176.870 0.248 0.000 0.974 2177 L CA -0.278 54.759 54.840 0.327 0.000 0.822 2177 L CB 2.023 44.324 42.059 0.403 0.000 1.339 2177 L HN 0.793 nan 8.230 nan 0.000 0.409 2178 S N 1.990 117.811 115.700 0.201 0.000 2.503 2178 S HA 0.735 5.204 4.470 -0.000 0.000 0.301 2178 S C -0.688 174.037 174.600 0.208 0.000 1.087 2178 S CA -0.608 57.714 58.200 0.203 0.000 1.042 2178 S CB 1.818 65.121 63.200 0.171 0.000 1.043 2178 S HN 0.633 nan 8.310 nan 0.000 0.489 2179 S N 1.518 117.378 115.700 0.268 0.000 2.519 2179 S HA 0.673 5.143 4.470 -0.000 0.000 0.309 2179 S C -0.996 173.902 174.600 0.496 0.000 1.100 2179 S CA -0.468 57.950 58.200 0.363 0.000 1.059 2179 S CB 1.038 64.470 63.200 0.386 0.000 1.008 2179 S HN 0.816 nan 8.310 nan 0.000 0.478 2180 T N 5.180 119.927 114.554 0.322 0.000 2.786 2180 T HA 0.430 4.780 4.350 -0.000 0.000 0.283 2180 T C -0.796 173.854 174.700 -0.083 0.000 0.992 2180 T CA -0.407 61.788 62.100 0.158 0.000 0.954 2180 T CB 0.979 69.894 68.868 0.078 0.000 0.934 2180 T HN 0.536 nan 8.240 nan 0.000 0.440 2181 L N 4.074 125.023 121.223 -0.457 0.000 2.275 2181 L HA 0.622 4.961 4.340 -0.000 0.000 0.288 2181 L C -0.303 176.346 176.870 -0.367 0.000 1.046 2181 L CA 0.300 54.715 54.840 -0.708 0.000 0.805 2181 L CB 1.012 42.141 42.059 -1.550 0.000 1.193 2181 L HN 0.586 nan 8.230 nan 0.000 0.426 2182 T N 6.976 121.393 114.554 -0.229 0.000 2.812 2182 T HA 0.694 5.043 4.350 -0.000 0.000 0.282 2182 T C -0.589 174.057 174.700 -0.090 0.000 0.990 2182 T CA -0.475 61.540 62.100 -0.142 0.000 0.960 2182 T CB 0.979 69.791 68.868 -0.094 0.000 0.948 2182 T HN 0.644 nan 8.240 nan 0.000 0.438 2183 L N -0.025 121.160 121.223 -0.062 0.000 2.409 2183 L HA 0.883 5.223 4.340 -0.000 0.000 0.255 2183 L C 0.114 176.991 176.870 0.012 0.000 1.027 2183 L CA -1.365 53.480 54.840 0.009 0.000 0.834 2183 L CB 1.828 43.943 42.059 0.092 0.000 1.426 2183 L HN 0.611 nan 8.230 nan 0.000 0.411 2184 S N -0.521 115.206 115.700 0.045 0.000 2.593 2184 S HA 0.149 4.619 4.470 -0.000 0.000 0.269 2184 S C 0.835 175.487 174.600 0.086 0.000 1.334 2184 S CA -0.189 58.037 58.200 0.042 0.000 1.015 2184 S CB 1.384 64.610 63.200 0.043 0.000 0.912 2184 S HN 0.910 nan 8.310 nan 0.000 0.541 2185 K N 1.119 121.559 120.400 0.067 0.000 2.074 2185 K HA -0.217 4.103 4.320 -0.000 0.000 0.209 2185 K C 2.184 178.879 176.600 0.159 0.000 1.048 2185 K CA 1.572 57.932 56.287 0.122 0.000 0.926 2185 K CB -0.917 31.629 32.500 0.075 0.000 0.713 2185 K HN 0.794 nan 8.250 nan 0.000 0.444 2186 A N 1.619 124.500 122.820 0.101 0.000 1.858 2186 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 2186 A C 1.728 179.369 177.584 0.094 0.000 1.190 2186 A CA 2.074 54.157 52.037 0.078 0.000 0.617 2186 A CB -0.628 18.402 19.000 0.049 0.000 0.827 2186 A HN 0.398 nan 8.150 nan 0.000 0.443 2187 D N -1.801 118.676 120.400 0.127 0.000 2.144 2187 D HA -0.142 4.498 4.640 -0.000 0.000 0.199 2187 D C 1.657 178.133 176.300 0.294 0.000 0.984 2187 D CA 1.416 55.522 54.000 0.176 0.000 0.834 2187 D CB -0.464 40.444 40.800 0.181 0.000 0.955 2187 D HN 0.581 nan 8.370 nan 0.000 0.465 2188 Y N 1.809 122.207 120.300 0.163 0.000 2.181 2188 Y HA -0.149 4.401 4.550 -0.000 0.000 0.288 2188 Y C 1.602 177.635 175.900 0.222 0.000 1.146 2188 Y CA 1.488 59.712 58.100 0.207 0.000 1.164 2188 Y CB -0.062 38.430 38.460 0.053 0.000 0.982 2188 Y HN -0.012 nan 8.280 nan 0.000 0.515 2189 E N -0.308 119.919 120.200 0.046 0.000 2.502 2189 E HA -0.068 4.282 4.350 -0.000 0.000 0.194 2189 E C 1.490 178.036 176.600 -0.090 0.000 1.062 2189 E CA 0.086 56.444 56.400 -0.070 0.000 0.867 2189 E CB 0.062 29.767 29.700 0.008 0.000 0.888 2189 E HN 0.360 nan 8.360 nan 0.000 0.510 2190 K N 0.277 120.603 120.400 -0.125 0.000 2.404 2190 K HA 0.037 4.357 4.320 -0.000 0.000 0.194 2190 K C 0.008 176.232 176.600 -0.627 0.000 1.023 2190 K CA 0.277 56.353 56.287 -0.351 0.000 1.094 2190 K CB 0.413 32.664 32.500 -0.414 0.000 0.841 2190 K HN 0.081 nan 8.250 nan 0.000 0.523 2191 H N -1.386 117.662 119.070 -0.037 0.000 2.949 2191 H HA 0.152 4.708 4.556 -0.000 0.000 0.356 2191 H C -0.019 175.255 175.328 -0.089 0.000 1.212 2191 H CA -0.650 55.338 56.048 -0.100 0.000 1.136 2191 H CB 1.968 31.607 29.762 -0.205 0.000 1.869 2191 H HN -0.178 nan 8.280 nan 0.000 0.556 2192 K N 0.587 120.981 120.400 -0.011 0.000 2.274 2192 K HA 0.150 4.470 4.320 -0.000 0.000 0.219 2192 K C 0.033 176.605 176.600 -0.046 0.000 1.058 2192 K CA 0.382 56.660 56.287 -0.015 0.000 0.920 2192 K CB 0.547 33.032 32.500 -0.025 0.000 1.124 2192 K HN 0.165 nan 8.250 nan 0.000 0.464 2193 V N 2.383 122.188 119.914 -0.182 0.000 2.407 2193 V HA 0.321 4.441 4.120 -0.000 0.000 0.278 2193 V C -1.680 174.165 176.094 -0.416 0.000 1.037 2193 V CA -0.631 61.546 62.300 -0.204 0.000 0.900 2193 V CB 0.593 32.338 31.823 -0.130 0.000 0.983 2193 V HN 0.236 nan 8.190 nan 0.000 0.459 2194 Y N 5.302 125.346 120.300 -0.427 0.000 2.328 2194 Y HA 0.771 5.321 4.550 -0.000 0.000 0.337 2194 Y C 0.385 176.185 175.900 -0.167 0.000 0.966 2194 Y CA -0.208 57.698 58.100 -0.323 0.000 1.136 2194 Y CB 1.971 40.104 38.460 -0.544 0.000 1.170 2194 Y HN 0.847 nan 8.280 nan 0.000 0.470 2195 A N 2.311 125.207 122.820 0.126 0.000 2.422 2195 A HA 0.703 5.023 4.320 -0.000 0.000 0.302 2195 A C -0.959 176.578 177.584 -0.079 0.000 1.041 2195 A CA -0.797 51.259 52.037 0.032 0.000 0.708 2195 A CB 0.350 19.325 19.000 -0.041 0.000 1.257 2195 A HN 0.914 nan 8.150 nan 0.000 0.414 2196 c N 1.050 119.454 118.600 -0.327 0.000 2.329 2196 c HA 0.823 5.393 4.570 -0.000 0.000 0.329 2196 c C -0.152 173.716 174.090 -0.370 0.000 1.275 2196 c CA -0.677 55.254 56.329 -0.663 0.000 1.726 2196 c CB 0.286 42.102 42.510 -1.155 0.000 2.291 2196 c HN 0.940 nan 8.230 nan 0.000 0.514 2197 E N 2.346 122.356 120.200 -0.315 0.000 2.133 2197 E HA 0.596 4.946 4.350 -0.000 0.000 0.274 2197 E C -1.233 175.246 176.600 -0.202 0.000 0.930 2197 E CA -0.420 55.857 56.400 -0.205 0.000 0.770 2197 E CB 1.550 31.165 29.700 -0.141 0.000 1.104 2197 E HN 0.729 nan 8.360 nan 0.000 0.403 2198 V N 4.185 123.992 119.914 -0.179 0.000 2.384 2198 V HA 0.318 4.438 4.120 -0.000 0.000 0.287 2198 V C -0.202 175.818 176.094 -0.124 0.000 1.020 2198 V CA -0.558 61.638 62.300 -0.174 0.000 0.850 2198 V CB 1.818 33.518 31.823 -0.206 0.000 0.987 2198 V HN 0.724 nan 8.190 nan 0.000 0.436 2199 T N 4.976 119.468 114.554 -0.104 0.000 2.797 2199 T HA 0.564 4.914 4.350 -0.000 0.000 0.279 2199 T C -0.788 173.897 174.700 -0.025 0.000 0.991 2199 T CA -0.312 61.749 62.100 -0.065 0.000 0.979 2199 T CB 0.583 69.412 68.868 -0.065 0.000 0.943 2199 T HN 0.770 nan 8.240 nan 0.000 0.444 2200 H N 1.628 120.619 119.070 -0.131 0.000 3.079 2200 H HA 0.182 4.738 4.556 -0.000 0.000 0.356 2200 H C 0.481 175.765 175.328 -0.073 0.000 1.221 2200 H CA -0.449 55.521 56.048 -0.130 0.000 1.185 2200 H CB 2.028 31.673 29.762 -0.194 0.000 1.882 2200 H HN 0.689 nan 8.280 nan 0.000 0.543 2201 Q N 2.349 121.794 119.800 -0.591 0.000 2.197 2201 Q HA -0.087 4.252 4.340 -0.000 0.000 0.207 2201 Q C 1.334 177.292 176.000 -0.070 0.000 0.984 2201 Q CA 1.983 57.606 55.803 -0.299 0.000 0.869 2201 Q CB -0.198 28.341 28.738 -0.332 0.000 0.906 2201 Q HN 0.816 nan 8.270 nan 0.000 0.426 2202 G N 0.101 108.992 108.800 0.153 0.000 2.744 2202 G HA2 0.086 4.046 3.960 -0.000 0.000 0.211 2202 G HA3 0.086 4.046 3.960 -0.000 0.000 0.211 2202 G C 0.259 175.238 174.900 0.132 0.000 1.143 2202 G CA -0.095 45.144 45.100 0.233 0.000 0.788 2202 G HN 0.181 nan 8.290 nan 0.000 0.534 2203 L N 0.539 121.821 121.223 0.098 0.000 2.307 2203 L HA 0.302 4.642 4.340 -0.000 0.000 0.284 2203 L C 1.273 178.146 176.870 0.006 0.000 1.023 2203 L CA -0.674 54.186 54.840 0.034 0.000 0.810 2203 L CB 2.070 44.136 42.059 0.012 0.000 1.231 2203 L HN -0.049 nan 8.230 nan 0.000 0.423 2204 S N 0.577 116.276 115.700 -0.002 0.000 2.368 2204 S HA -0.049 4.421 4.470 -0.000 0.000 0.225 2204 S C 0.564 175.153 174.600 -0.018 0.000 1.030 2204 S CA 0.885 59.079 58.200 -0.009 0.000 0.999 2204 S CB 0.057 63.252 63.200 -0.009 0.000 0.844 2204 S HN 0.713 nan 8.310 nan 0.000 0.459 2205 S N 0.790 116.476 115.700 -0.023 0.000 2.569 2205 S HA 0.529 4.999 4.470 -0.000 0.000 0.280 2205 S C -2.982 171.595 174.600 -0.040 0.000 1.111 2205 S CA -1.373 56.809 58.200 -0.030 0.000 0.887 2205 S CB 1.477 64.659 63.200 -0.030 0.000 1.095 2205 S HN -0.026 nan 8.310 nan 0.000 0.476 2206 P HA 0.123 nan 4.420 nan 0.000 0.262 2206 P C -1.052 176.205 177.300 -0.071 0.000 1.182 2206 P CA -0.106 62.958 63.100 -0.061 0.000 0.761 2206 P CB 0.245 31.908 31.700 -0.062 0.000 0.795 2207 V N 4.403 124.263 119.914 -0.089 0.000 2.439 2207 V HA 0.276 4.396 4.120 -0.000 0.000 0.282 2207 V C 0.409 176.433 176.094 -0.117 0.000 1.039 2207 V CA 0.097 62.337 62.300 -0.101 0.000 0.913 2207 V CB 1.467 33.219 31.823 -0.119 0.000 0.983 2207 V HN 0.531 nan 8.190 nan 0.000 0.460 2208 T N 5.704 120.197 114.554 -0.102 0.000 2.792 2208 T HA 0.485 4.835 4.350 -0.000 0.000 0.280 2208 T C -0.467 174.177 174.700 -0.094 0.000 0.990 2208 T CA -0.840 61.197 62.100 -0.105 0.000 0.960 2208 T CB 1.132 69.951 68.868 -0.082 0.000 0.939 2208 T HN 0.398 nan 8.240 nan 0.000 0.439 2209 K N 2.621 122.960 120.400 -0.102 0.000 2.292 2209 K HA 0.717 5.037 4.320 -0.000 0.000 0.257 2209 K C -0.333 176.271 176.600 0.007 0.000 0.940 2209 K CA -0.631 55.621 56.287 -0.057 0.000 0.811 2209 K CB 2.020 34.471 32.500 -0.083 0.000 1.120 2209 K HN 0.829 nan 8.250 nan 0.000 0.428 2210 S N 1.435 117.174 115.700 0.066 0.000 2.638 2210 S HA 0.850 5.320 4.470 -0.000 0.000 0.274 2210 S C -0.884 173.859 174.600 0.239 0.000 1.157 2210 S CA -0.911 57.352 58.200 0.105 0.000 0.826 2210 S CB 1.332 64.539 63.200 0.011 0.000 1.139 2210 S HN 0.483 nan 8.310 nan 0.000 0.474 2211 F N -1.009 119.027 119.950 0.142 0.000 2.654 2211 F HA 0.720 5.246 4.527 -0.000 0.000 0.308 2211 F C -1.503 174.403 175.800 0.178 0.000 1.108 2211 F CA -1.082 56.999 58.000 0.135 0.000 0.957 2211 F CB 0.968 40.048 39.000 0.132 0.000 1.309 2211 F HN 0.483 nan 8.300 nan 0.000 0.446 2212 N N 1.986 120.832 118.700 0.244 0.000 2.426 2212 N HA 0.254 4.994 4.740 -0.000 0.000 0.275 2212 N C -0.766 174.938 175.510 0.323 0.000 1.019 2212 N CA -0.673 52.475 53.050 0.164 0.000 0.941 2212 N CB 1.941 40.492 38.487 0.106 0.000 1.123 2212 N HN 0.745 nan 8.380 nan 0.000 0.486 2213 R N 1.524 122.187 120.500 0.271 0.000 2.486 2213 R HA 0.190 4.530 4.340 -0.000 0.000 0.303 2213 R C 0.681 177.083 176.300 0.169 0.000 0.958 2213 R CA 0.849 57.105 56.100 0.259 0.000 1.077 2213 R CB -0.452 29.839 30.300 -0.015 0.000 0.921 2213 R HN 0.809 nan 8.270 nan 0.000 0.406 2214 G N 0.000 108.907 108.800 0.179 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 45.168 45.100 0.114 0.000 0.502 2214 G HN 0.000 nan 8.290 nan 0.000 0.925