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 2nxz_1_C DATA FIRST_RESID 2001 DATA SEQUENCE DIVMTQSPAT LSVSPGERAT LScRASESVS SDLAWYQQKP GQAPRLLIYG DATA SEQUENCE ASTRATGVPA RFSGSGSGAE FTLTISSLQS EDFAVYYcQQ YNNWPPRYTF DATA SEQUENCE GQGTRLEIKR TVAAPSVFIF PPSDEQLKSG TASVVcLLNN FYPREAKVQW DATA SEQUENCE KVDNALQSGN SQESVTEQDS KDSTYSLSST LTLSKADYEK HKVYAcEVTH DATA SEQUENCE QGLSSPVTKS FNRG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2001 D HA 0.000 nan 4.640 nan 0.000 0.175 2001 D C 0.000 176.313 176.300 0.021 0.000 2.045 2001 D CA 0.000 54.008 54.000 0.014 0.000 0.868 2001 D CB 0.000 40.807 40.800 0.012 0.000 0.688 2002 I N 3.005 123.590 120.570 0.025 0.000 2.436 2002 I HA 0.237 4.407 4.170 -0.000 0.000 0.289 2002 I C 0.281 176.413 176.117 0.026 0.000 1.083 2002 I CA -0.653 60.662 61.300 0.025 0.000 1.372 2002 I CB 1.158 39.172 38.000 0.022 0.000 1.408 2002 I HN 0.155 nan 8.210 nan 0.000 0.516 2003 V N 7.711 127.644 119.914 0.031 0.000 2.407 2003 V HA 0.313 4.433 4.120 -0.000 0.000 0.278 2003 V C 0.387 176.506 176.094 0.041 0.000 1.037 2003 V CA -0.551 61.772 62.300 0.039 0.000 0.900 2003 V CB 1.357 33.205 31.823 0.041 0.000 0.983 2003 V HN 0.570 nan 8.190 nan 0.000 0.459 2004 M N 3.936 123.563 119.600 0.044 0.000 2.180 2004 M HA 0.443 4.923 4.480 -0.000 0.000 0.350 2004 M C -0.141 176.203 176.300 0.073 0.000 1.125 2004 M CA -0.127 55.199 55.300 0.044 0.000 1.031 2004 M CB 1.101 33.708 32.600 0.012 0.000 1.623 2004 M HN 0.539 nan 8.290 nan 0.000 0.451 2005 T N 3.725 118.327 114.554 0.079 0.000 2.792 2005 T HA 0.532 4.882 4.350 -0.000 0.000 0.280 2005 T C -0.181 174.586 174.700 0.112 0.000 0.990 2005 T CA -0.675 61.480 62.100 0.092 0.000 0.960 2005 T CB 1.710 70.627 68.868 0.081 0.000 0.939 2005 T HN 0.498 nan 8.240 nan 0.000 0.439 2006 Q N 1.585 121.461 119.800 0.127 0.000 2.309 2006 Q HA 0.724 5.064 4.340 -0.000 0.000 0.264 2006 Q C -0.552 175.529 176.000 0.136 0.000 1.008 2006 Q CA -0.928 54.969 55.803 0.158 0.000 0.853 2006 Q CB 2.023 30.874 28.738 0.188 0.000 1.314 2006 Q HN 0.783 nan 8.270 nan 0.000 0.448 2007 S N 0.760 116.545 115.700 0.142 0.000 2.546 2007 S HA 0.729 5.199 4.470 -0.000 0.000 0.274 2007 S C -2.758 171.903 174.600 0.102 0.000 1.121 2007 S CA -1.376 56.888 58.200 0.107 0.000 0.887 2007 S CB 2.031 65.283 63.200 0.088 0.000 1.094 2007 S HN 0.338 nan 8.310 nan 0.000 0.474 2008 P HA 0.411 nan 4.420 nan 0.000 0.279 2008 P C 0.810 178.158 177.300 0.080 0.000 1.282 2008 P CA -0.453 62.690 63.100 0.072 0.000 0.788 2008 P CB 0.587 32.322 31.700 0.058 0.000 1.139 2009 A N 0.042 122.904 122.820 0.070 0.000 1.898 2009 A HA 0.028 4.348 4.320 -0.000 0.000 0.216 2009 A C 0.952 178.579 177.584 0.072 0.000 1.181 2009 A CA 1.538 53.617 52.037 0.070 0.000 0.620 2009 A CB -1.141 17.895 19.000 0.059 0.000 0.819 2009 A HN 0.605 nan 8.150 nan 0.000 0.442 2010 T N -0.332 114.263 114.554 0.069 0.000 2.861 2010 T HA 0.550 4.900 4.350 -0.000 0.000 0.287 2010 T C -1.270 173.482 174.700 0.087 0.000 1.003 2010 T CA -0.317 61.833 62.100 0.083 0.000 0.977 2010 T CB 1.659 70.568 68.868 0.068 0.000 0.996 2010 T HN 0.197 nan 8.240 nan 0.000 0.448 2011 L N 2.783 124.072 121.223 0.109 0.000 2.325 2011 L HA 0.663 5.003 4.340 -0.000 0.000 0.281 2011 L C -0.526 176.433 176.870 0.149 0.000 1.004 2011 L CA -0.116 54.786 54.840 0.103 0.000 0.823 2011 L CB 1.800 43.902 42.059 0.072 0.000 1.236 2011 L HN 0.571 nan 8.230 nan 0.000 0.415 2012 S N 3.940 119.727 115.700 0.145 0.000 2.429 2012 S HA 0.766 5.236 4.470 -0.000 0.000 0.302 2012 S C -0.712 173.990 174.600 0.171 0.000 1.115 2012 S CA -0.526 57.789 58.200 0.192 0.000 1.095 2012 S CB 1.256 64.578 63.200 0.204 0.000 0.987 2012 S HN 0.407 nan 8.310 nan 0.000 0.474 2013 V N 2.367 122.418 119.914 0.229 0.000 2.709 2013 V HA 0.461 4.580 4.120 -0.000 0.000 0.308 2013 V C 0.250 176.475 176.094 0.218 0.000 1.062 2013 V CA -0.845 61.574 62.300 0.198 0.000 0.901 2013 V CB 2.126 34.048 31.823 0.165 0.000 1.003 2013 V HN 0.780 nan 8.190 nan 0.000 0.425 2014 S N 4.720 120.494 115.700 0.123 0.000 2.564 2014 S HA 0.369 4.839 4.470 -0.000 0.000 0.278 2014 S C -2.382 172.303 174.600 0.141 0.000 1.333 2014 S CA -0.899 57.351 58.200 0.082 0.000 1.048 2014 S CB 0.837 64.058 63.200 0.036 0.000 0.900 2014 S HN 0.582 nan 8.310 nan 0.000 0.505 2015 P HA 0.155 nan 4.420 nan 0.000 0.262 2015 P C 0.780 178.137 177.300 0.095 0.000 1.182 2015 P CA 1.133 64.345 63.100 0.186 0.000 0.761 2015 P CB 0.195 31.949 31.700 0.090 0.000 0.795 2016 G N 1.424 110.268 108.800 0.074 0.000 2.179 2016 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.260 2016 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.260 2016 G C 0.120 175.009 174.900 -0.017 0.000 0.977 2016 G CA -0.172 44.934 45.100 0.010 0.000 0.641 2016 G HN 0.555 nan 8.290 nan 0.000 0.533 2017 E N -0.358 119.838 120.200 -0.008 0.000 2.267 2017 E HA 0.514 4.864 4.350 -0.000 0.000 0.258 2017 E C 0.447 177.004 176.600 -0.071 0.000 1.074 2017 E CA -1.027 55.356 56.400 -0.028 0.000 0.915 2017 E CB 1.300 30.999 29.700 -0.002 0.000 1.186 2017 E HN 0.292 nan 8.360 nan 0.000 0.439 2018 R N 0.099 120.553 120.500 -0.077 0.000 2.539 2018 R HA 0.432 4.772 4.340 -0.000 0.000 0.275 2018 R C -1.220 175.008 176.300 -0.119 0.000 1.077 2018 R CA -0.060 55.971 56.100 -0.115 0.000 1.097 2018 R CB 0.732 30.972 30.300 -0.100 0.000 1.018 2018 R HN 0.502 nan 8.270 nan 0.000 0.483 2019 A N 2.582 125.296 122.820 -0.177 0.000 2.356 2019 A HA 0.491 4.810 4.320 -0.000 0.000 0.310 2019 A C -1.135 176.330 177.584 -0.198 0.000 1.075 2019 A CA -0.622 51.309 52.037 -0.177 0.000 0.746 2019 A CB 1.951 20.809 19.000 -0.237 0.000 1.221 2019 A HN 0.700 nan 8.150 nan 0.000 0.443 2020 T N 2.814 117.280 114.554 -0.147 0.000 2.809 2020 T HA 0.575 4.924 4.350 -0.000 0.000 0.284 2020 T C -0.826 173.801 174.700 -0.121 0.000 0.992 2020 T CA -0.185 61.828 62.100 -0.145 0.000 0.957 2020 T CB 0.679 69.493 68.868 -0.091 0.000 0.942 2020 T HN 0.374 nan 8.240 nan 0.000 0.439 2021 L N 2.347 123.466 121.223 -0.173 0.000 2.329 2021 L HA 0.717 5.057 4.340 -0.000 0.000 0.279 2021 L C 0.335 177.241 176.870 0.059 0.000 1.014 2021 L CA -0.398 54.389 54.840 -0.088 0.000 0.814 2021 L CB 2.060 43.995 42.059 -0.207 0.000 1.257 2021 L HN 0.606 nan 8.230 nan 0.000 0.424 2022 S N 1.510 117.327 115.700 0.196 0.000 2.501 2022 S HA 0.710 5.180 4.470 -0.000 0.000 0.301 2022 S C -1.060 173.780 174.600 0.400 0.000 1.096 2022 S CA -0.498 57.868 58.200 0.276 0.000 1.063 2022 S CB 1.115 64.411 63.200 0.160 0.000 1.042 2022 S HN 0.770 nan 8.310 nan 0.000 0.494 2023 c N 5.334 124.193 118.600 0.432 0.000 2.431 2023 c HA 0.775 5.345 4.570 -0.000 0.000 0.321 2023 c C -0.725 173.527 174.090 0.269 0.000 1.202 2023 c CA -0.531 55.968 56.329 0.283 0.000 1.398 2023 c CB 0.339 42.882 42.510 0.055 0.000 2.047 2023 c HN 1.084 nan 8.230 nan 0.000 0.465 2024 R N 3.169 123.777 120.500 0.180 0.000 2.670 2024 R HA 0.807 5.147 4.340 -0.000 0.000 0.289 2024 R C -0.553 175.825 176.300 0.131 0.000 0.965 2024 R CA -0.131 56.063 56.100 0.157 0.000 0.899 2024 R CB 1.991 32.352 30.300 0.101 0.000 1.173 2024 R HN 0.908 nan 8.270 nan 0.000 0.456 2025 A N 0.517 123.421 122.820 0.140 0.000 2.325 2025 A HA 0.330 4.650 4.320 -0.000 0.000 0.333 2025 A C 0.683 178.307 177.584 0.067 0.000 1.155 2025 A CA -0.547 51.550 52.037 0.099 0.000 0.814 2025 A CB 1.266 20.344 19.000 0.130 0.000 1.206 2025 A HN 0.867 nan 8.150 nan 0.000 0.482 2026 S N 0.204 115.934 115.700 0.050 0.000 2.515 2026 S HA 0.080 4.550 4.470 -0.000 0.000 0.231 2026 S C 0.422 175.042 174.600 0.034 0.000 0.987 2026 S CA 0.846 59.069 58.200 0.039 0.000 0.936 2026 S CB -0.531 62.689 63.200 0.034 0.000 0.766 2026 S HN 0.927 nan 8.310 nan 0.000 0.528 2027 E N -0.237 119.985 120.200 0.038 0.000 2.449 2027 E HA 0.471 4.821 4.350 -0.000 0.000 0.278 2027 E C -1.154 175.471 176.600 0.042 0.000 1.059 2027 E CA -1.030 55.389 56.400 0.033 0.000 0.854 2027 E CB 0.568 30.285 29.700 0.028 0.000 1.465 2027 E HN -0.056 nan 8.360 nan 0.000 0.462 2028 S N -0.211 115.510 115.700 0.035 0.000 2.533 2028 S HA 0.146 4.615 4.470 -0.000 0.000 0.282 2028 S C 0.586 175.215 174.600 0.049 0.000 1.304 2028 S CA 0.067 58.292 58.200 0.043 0.000 1.063 2028 S CB 0.437 63.652 63.200 0.025 0.000 0.881 2028 S HN 0.814 nan 8.310 nan 0.000 0.493 2029 V N 1.991 121.954 119.914 0.080 0.000 3.070 2029 V HA 0.384 4.504 4.120 -0.000 0.000 0.345 2029 V C 0.785 176.891 176.094 0.019 0.000 1.403 2029 V CA 0.150 62.462 62.300 0.021 0.000 1.155 2029 V CB -1.298 30.498 31.823 -0.045 0.000 1.140 2029 V HN 0.917 nan 8.190 nan 0.000 0.505 2030 S N 1.769 117.508 115.700 0.066 0.000 4.110 2030 S HA -0.330 4.139 4.470 -0.000 0.000 0.573 2030 S C 1.203 175.889 174.600 0.144 0.000 1.936 2030 S CA 2.041 60.280 58.200 0.065 0.000 4.227 2030 S CB -1.627 61.581 63.200 0.015 0.000 0.327 2030 S HN 0.836 nan 8.310 nan 0.000 0.532 2031 S N 1.524 117.258 115.700 0.057 0.000 2.593 2031 S HA 0.223 4.692 4.470 -0.000 0.000 0.236 2031 S C -0.683 173.839 174.600 -0.130 0.000 0.991 2031 S CA -0.266 57.980 58.200 0.077 0.000 0.963 2031 S CB 0.187 63.436 63.200 0.081 0.000 0.865 2031 S HN 0.480 nan 8.310 nan 0.000 0.488 2032 D N 2.809 123.006 120.400 -0.339 0.000 2.608 2032 D HA 0.173 4.813 4.640 -0.000 0.000 0.224 2032 D C -0.578 175.010 176.300 -1.187 0.000 1.123 2032 D CA 0.233 53.681 54.000 -0.921 0.000 1.030 2032 D CB 0.193 40.416 40.800 -0.962 0.000 1.093 2032 D HN 0.199 nan 8.370 nan 0.000 0.497 2033 L N 1.188 121.989 121.223 -0.703 0.000 2.436 2033 L HA 0.673 5.012 4.340 -0.000 0.000 0.268 2033 L C -1.374 175.373 176.870 -0.205 0.000 0.974 2033 L CA -0.562 53.907 54.840 -0.618 0.000 0.826 2033 L CB 1.852 43.193 42.059 -1.197 0.000 1.291 2033 L HN 0.090 nan 8.230 nan 0.000 0.406 2034 A N 4.138 126.885 122.820 -0.120 0.000 2.380 2034 A HA 0.817 5.137 4.320 -0.000 0.000 0.315 2034 A C -2.105 175.331 177.584 -0.245 0.000 1.101 2034 A CA -0.493 51.510 52.037 -0.058 0.000 0.771 2034 A CB 1.150 20.165 19.000 0.025 0.000 1.287 2034 A HN 0.734 nan 8.150 nan 0.000 0.436 2035 W N 0.193 121.382 121.300 -0.184 0.000 2.702 2035 W HA 0.662 5.322 4.660 -0.000 0.000 0.331 2035 W C -1.176 175.204 176.519 -0.231 0.000 1.049 2035 W CA 0.045 57.368 57.345 -0.038 0.000 1.230 2035 W CB 1.642 31.131 29.460 0.049 0.000 1.408 2035 W HN 0.630 nan 8.180 nan 0.000 0.492 2036 Y N 1.055 121.641 120.300 0.476 0.000 2.524 2036 Y HA 0.400 4.950 4.550 -0.000 0.000 0.344 2036 Y C -0.034 176.008 175.900 0.237 0.000 1.012 2036 Y CA -1.337 56.949 58.100 0.311 0.000 1.068 2036 Y CB 2.082 40.706 38.460 0.274 0.000 1.249 2036 Y HN 0.268 nan 8.280 nan 0.000 0.468 2037 Q N 2.447 122.352 119.800 0.175 0.000 2.316 2037 Q HA 0.390 4.730 4.340 -0.000 0.000 0.264 2037 Q C -1.542 174.420 176.000 -0.065 0.000 0.987 2037 Q CA -0.814 54.866 55.803 -0.204 0.000 0.852 2037 Q CB 1.860 30.445 28.738 -0.256 0.000 1.287 2037 Q HN 0.795 nan 8.270 nan 0.000 0.448 2038 Q N 3.330 123.059 119.800 -0.117 0.000 2.292 2038 Q HA 0.376 4.716 4.340 -0.000 0.000 0.270 2038 Q C -1.593 174.390 176.000 -0.028 0.000 1.024 2038 Q CA -0.531 55.273 55.803 0.001 0.000 0.768 2038 Q CB 1.675 30.497 28.738 0.140 0.000 1.250 2038 Q HN 0.513 nan 8.270 nan 0.000 0.447 2039 K N 3.478 123.874 120.400 -0.006 0.000 2.118 2039 K HA 0.504 4.824 4.320 -0.000 0.000 0.254 2039 K C -2.515 174.101 176.600 0.027 0.000 0.961 2039 K CA -2.019 54.277 56.287 0.014 0.000 0.876 2039 K CB 1.154 33.666 32.500 0.020 0.000 1.077 2039 K HN 0.395 nan 8.250 nan 0.000 0.440 2040 P HA -0.081 nan 4.420 nan 0.000 0.261 2040 P C 0.496 177.810 177.300 0.023 0.000 1.173 2040 P CA 1.070 64.191 63.100 0.035 0.000 0.760 2040 P CB 0.366 32.090 31.700 0.039 0.000 0.783 2041 G N 1.815 110.625 108.800 0.018 0.000 2.179 2041 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.260 2041 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.260 2041 G C 0.029 174.930 174.900 0.003 0.000 0.977 2041 G CA -0.137 44.968 45.100 0.009 0.000 0.641 2041 G HN 0.591 nan 8.290 nan 0.000 0.533 2042 Q N -0.147 119.656 119.800 0.005 0.000 2.297 2042 Q HA 0.743 5.083 4.340 -0.000 0.000 0.269 2042 Q C 0.360 176.355 176.000 -0.008 0.000 1.051 2042 Q CA -0.427 55.377 55.803 0.000 0.000 0.869 2042 Q CB 1.896 30.638 28.738 0.006 0.000 1.346 2042 Q HN 0.711 nan 8.270 nan 0.000 0.457 2043 A N 1.820 124.632 122.820 -0.013 0.000 2.425 2043 A HA 0.370 4.690 4.320 -0.000 0.000 0.242 2043 A C -2.163 175.417 177.584 -0.007 0.000 1.077 2043 A CA -0.837 51.184 52.037 -0.026 0.000 0.781 2043 A CB -0.582 18.405 19.000 -0.022 0.000 1.020 2043 A HN 0.391 nan 8.150 nan 0.000 0.494 2044 P HA 0.203 nan 4.420 nan 0.000 0.269 2044 P C -0.392 176.976 177.300 0.113 0.000 1.217 2044 P CA -0.012 63.114 63.100 0.043 0.000 0.783 2044 P CB 0.395 32.059 31.700 -0.060 0.000 0.898 2045 R N 2.301 122.910 120.500 0.182 0.000 2.513 2045 R HA 0.428 4.768 4.340 -0.000 0.000 0.301 2045 R C -1.265 175.165 176.300 0.215 0.000 0.968 2045 R CA -1.013 55.179 56.100 0.154 0.000 0.872 2045 R CB 0.741 31.067 30.300 0.044 0.000 1.177 2045 R HN 0.344 nan 8.270 nan 0.000 0.444 2046 L N 5.653 126.982 121.223 0.176 0.000 2.418 2046 L HA 0.162 4.502 4.340 -0.000 0.000 0.274 2046 L C -0.027 176.802 176.870 -0.068 0.000 1.135 2046 L CA 0.482 55.296 54.840 -0.044 0.000 0.870 2046 L CB 0.775 42.829 42.059 -0.008 0.000 1.154 2046 L HN 0.866 nan 8.230 nan 0.000 0.462 2047 L N 5.363 126.520 121.223 -0.109 0.000 2.349 2047 L HA 0.314 4.654 4.340 -0.000 0.000 0.200 2047 L C -0.007 176.845 176.870 -0.031 0.000 1.064 2047 L CA 0.096 54.874 54.840 -0.105 0.000 0.821 2047 L CB 0.110 42.100 42.059 -0.115 0.000 1.027 2047 L HN 0.443 nan 8.230 nan 0.000 0.476 2048 I N -0.578 120.007 120.570 0.025 0.000 2.722 2048 I HA 0.306 4.476 4.170 -0.000 0.000 0.295 2048 I C -1.197 174.976 176.117 0.094 0.000 1.161 2048 I CA -0.637 60.691 61.300 0.047 0.000 1.032 2048 I CB 1.997 40.101 38.000 0.173 0.000 1.244 2048 I HN 0.018 nan 8.210 nan 0.000 0.421 2049 Y N 0.709 121.029 120.300 0.034 0.000 2.638 2049 Y HA 0.750 5.300 4.550 -0.000 0.000 0.339 2049 Y C 0.801 176.761 175.900 0.101 0.000 1.084 2049 Y CA -1.036 57.097 58.100 0.055 0.000 1.068 2049 Y CB 1.260 39.720 38.460 0.001 0.000 1.294 2049 Y HN 0.775 nan 8.280 nan 0.000 0.480 2050 G N 0.370 109.360 108.800 0.317 0.000 2.203 2050 G HA2 0.024 3.984 3.960 -0.000 0.000 0.263 2050 G HA3 0.024 3.984 3.960 -0.000 0.000 0.263 2050 G C 0.976 175.912 174.900 0.059 0.000 1.012 2050 G CA 1.551 46.750 45.100 0.166 0.000 0.749 2050 G HN 2.360 nan 8.290 nan 0.000 0.512 2051 A N -2.736 120.117 122.820 0.054 0.000 3.870 2051 A HA -0.101 4.218 4.320 -0.000 0.000 0.246 2051 A C 2.200 179.880 177.584 0.160 0.000 0.669 2051 A CA 3.112 55.227 52.037 0.130 0.000 1.221 2051 A CB -1.805 17.346 19.000 0.252 0.000 1.199 2051 A HN 2.445 nan 8.150 nan 0.000 0.685 2052 S N -2.753 112.973 115.700 0.044 0.000 2.817 2052 S HA 0.397 4.867 4.470 -0.000 0.000 0.262 2052 S C 0.228 174.771 174.600 -0.096 0.000 1.051 2052 S CA 0.895 59.100 58.200 0.008 0.000 1.185 2052 S CB 0.102 63.317 63.200 0.026 0.000 1.152 2052 S HN 0.903 nan 8.310 nan 0.000 0.653 2053 T N 3.649 118.053 114.554 -0.250 0.000 2.728 2053 T HA 0.382 4.732 4.350 -0.000 0.000 0.296 2053 T C -0.101 174.326 174.700 -0.456 0.000 0.940 2053 T CA -0.343 61.502 62.100 -0.426 0.000 1.013 2053 T CB 0.719 69.140 68.868 -0.745 0.000 0.912 2053 T HN 0.243 nan 8.240 nan 0.000 0.484 2054 R N 2.042 122.415 120.500 -0.213 0.000 2.442 2054 R HA 0.448 4.788 4.340 -0.000 0.000 0.291 2054 R C 0.631 176.910 176.300 -0.036 0.000 1.069 2054 R CA -0.366 55.674 56.100 -0.100 0.000 1.022 2054 R CB 0.513 30.798 30.300 -0.026 0.000 0.976 2054 R HN 0.755 nan 8.270 nan 0.000 0.443 2055 A N 2.306 125.163 122.820 0.061 0.000 2.366 2055 A HA 0.126 4.445 4.320 -0.000 0.000 0.249 2055 A C 0.412 178.048 177.584 0.087 0.000 1.084 2055 A CA -0.380 51.767 52.037 0.184 0.000 0.794 2055 A CB 0.230 19.324 19.000 0.158 0.000 1.034 2055 A HN 0.798 nan 8.150 nan 0.000 0.491 2056 T N -1.062 113.546 114.554 0.089 0.000 2.946 2056 T HA 0.420 4.770 4.350 -0.000 0.000 0.311 2056 T C 1.261 175.978 174.700 0.029 0.000 1.063 2056 T CA 0.521 62.652 62.100 0.051 0.000 1.139 2056 T CB 0.664 69.559 68.868 0.044 0.000 0.994 2056 T HN 2.467 nan 8.240 nan 0.000 0.547 2057 G N 1.262 110.076 108.800 0.023 0.000 2.179 2057 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.260 2057 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.260 2057 G C 0.080 174.983 174.900 0.005 0.000 0.977 2057 G CA -0.040 45.069 45.100 0.015 0.000 0.641 2057 G HN 1.136 nan 8.290 nan 0.000 0.533 2058 V N 2.876 122.789 119.914 -0.001 0.000 2.383 2058 V HA 0.453 4.573 4.120 -0.000 0.000 0.275 2058 V C -1.211 174.921 176.094 0.064 0.000 1.036 2058 V CA -1.485 60.798 62.300 -0.029 0.000 0.889 2058 V CB 1.305 33.074 31.823 -0.091 0.000 0.985 2058 V HN 0.182 nan 8.190 nan 0.000 0.459 2059 P HA 0.119 nan 4.420 nan 0.000 0.268 2059 P C 0.658 178.076 177.300 0.197 0.000 1.208 2059 P CA -0.151 63.059 63.100 0.184 0.000 0.777 2059 P CB 0.761 32.605 31.700 0.241 0.000 0.875 2060 A N 3.131 126.009 122.820 0.097 0.000 2.125 2060 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 2060 A C 1.954 179.550 177.584 0.021 0.000 1.156 2060 A CA 1.271 53.340 52.037 0.054 0.000 0.671 2060 A CB -0.867 18.145 19.000 0.020 0.000 0.794 2060 A HN 0.685 nan 8.150 nan 0.000 0.459 2061 R N -1.668 118.824 120.500 -0.015 0.000 2.237 2061 R HA 0.040 4.380 4.340 -0.000 0.000 0.219 2061 R C -0.484 175.641 176.300 -0.292 0.000 1.080 2061 R CA 0.347 56.345 56.100 -0.170 0.000 0.995 2061 R CB -0.486 29.661 30.300 -0.254 0.000 0.875 2061 R HN 0.341 nan 8.270 nan 0.000 0.462 2062 F N 1.338 121.237 119.950 -0.084 0.000 2.420 2062 F HA 0.297 4.824 4.527 -0.000 0.000 0.352 2062 F C 0.363 176.093 175.800 -0.116 0.000 1.108 2062 F CA -0.298 57.633 58.000 -0.115 0.000 1.162 2062 F CB 1.708 40.659 39.000 -0.082 0.000 1.118 2062 F HN -0.073 nan 8.300 nan 0.000 0.510 2063 S N 2.403 118.097 115.700 -0.010 0.000 2.619 2063 S HA 0.731 5.200 4.470 -0.000 0.000 0.280 2063 S C -0.524 174.022 174.600 -0.091 0.000 1.150 2063 S CA -0.575 57.598 58.200 -0.044 0.000 0.978 2063 S CB 1.007 64.168 63.200 -0.065 0.000 1.041 2063 S HN 0.909 nan 8.310 nan 0.000 0.485 2064 G N 2.255 111.029 108.800 -0.043 0.000 2.388 2064 G HA2 0.671 4.631 3.960 -0.000 0.000 0.330 2064 G HA3 0.671 4.631 3.960 -0.000 0.000 0.330 2064 G C -0.465 174.482 174.900 0.078 0.000 1.142 2064 G CA -0.390 44.712 45.100 0.003 0.000 0.908 2064 G HN 1.195 nan 8.290 nan 0.000 0.473 2065 S N -0.059 115.725 115.700 0.140 0.000 2.685 2065 S HA 0.953 5.423 4.470 -0.000 0.000 0.282 2065 S C -0.012 174.712 174.600 0.208 0.000 1.159 2065 S CA -0.066 58.214 58.200 0.133 0.000 0.833 2065 S CB 1.701 64.930 63.200 0.048 0.000 1.151 2065 S HN 2.568 nan 8.310 nan 0.000 0.485 2066 G N 0.015 108.870 108.800 0.091 0.000 2.555 2066 G HA2 0.434 4.394 3.960 -0.000 0.000 0.686 2066 G HA3 0.434 4.394 3.960 -0.000 0.000 0.686 2066 G C -0.476 174.338 174.900 -0.143 0.000 1.275 2066 G CA 0.009 45.053 45.100 -0.093 0.000 0.871 2066 G HN 2.358 nan 8.290 nan 0.000 0.603 2067 S N -0.912 114.508 115.700 -0.466 0.000 2.615 2067 S HA 1.001 5.471 4.470 -0.000 0.000 0.269 2067 S C 1.160 175.505 174.600 -0.425 0.000 1.161 2067 S CA 0.695 58.727 58.200 -0.280 0.000 0.817 2067 S CB 1.320 64.500 63.200 -0.033 0.000 1.131 2067 S HN 3.125 nan 8.310 nan 0.000 0.467 2068 G N 1.517 110.255 108.800 -0.103 0.000 2.950 2068 G HA2 0.014 3.974 3.960 -0.000 0.000 0.299 2068 G HA3 0.014 3.974 3.960 -0.000 0.000 0.299 2068 G C 0.771 175.649 174.900 -0.037 0.000 1.310 2068 G CA 1.152 46.213 45.100 -0.065 0.000 0.994 2068 G HN 2.136 nan 8.290 nan 0.000 0.575 2069 A N 0.377 123.104 122.820 -0.154 0.000 2.508 2069 A HA 0.674 4.994 4.320 -0.000 0.000 0.250 2069 A C 0.431 177.951 177.584 -0.105 0.000 1.208 2069 A CA 1.540 53.559 52.037 -0.031 0.000 0.960 2069 A CB 0.396 19.395 19.000 -0.001 0.000 1.099 2069 A HN 0.860 nan 8.150 nan 0.000 0.542 2070 E N -0.589 119.340 120.200 -0.452 0.000 2.263 2070 E HA 0.633 4.983 4.350 -0.000 0.000 0.268 2070 E C -1.752 174.491 176.600 -0.596 0.000 0.884 2070 E CA -0.421 55.793 56.400 -0.311 0.000 0.766 2070 E CB 1.116 30.718 29.700 -0.163 0.000 1.196 2070 E HN 0.186 nan 8.360 nan 0.000 0.416 2071 F N 1.126 121.149 119.950 0.121 0.000 2.603 2071 F HA 0.580 5.107 4.527 -0.000 0.000 0.317 2071 F C -0.147 175.843 175.800 0.316 0.000 1.066 2071 F CA -0.681 57.448 58.000 0.215 0.000 0.941 2071 F CB 2.796 41.941 39.000 0.241 0.000 1.291 2071 F HN 0.180 nan 8.300 nan 0.000 0.472 2072 T N 2.992 117.833 114.554 0.479 0.000 2.921 2072 T HA 0.427 4.777 4.350 -0.000 0.000 0.297 2072 T C -1.427 173.231 174.700 -0.070 0.000 1.013 2072 T CA -0.512 61.712 62.100 0.208 0.000 0.990 2072 T CB 1.494 70.403 68.868 0.067 0.000 1.023 2072 T HN 0.460 nan 8.240 nan 0.000 0.447 2073 L N 3.459 124.357 121.223 -0.542 0.000 2.287 2073 L HA 0.591 4.931 4.340 -0.000 0.000 0.287 2073 L C -0.569 176.006 176.870 -0.491 0.000 1.022 2073 L CA -0.346 53.965 54.840 -0.881 0.000 0.814 2073 L CB 1.211 42.250 42.059 -1.700 0.000 1.217 2073 L HN 0.677 nan 8.230 nan 0.000 0.420 2074 T N 5.798 120.142 114.554 -0.349 0.000 2.807 2074 T HA 0.547 4.896 4.350 -0.000 0.000 0.279 2074 T C -0.173 174.332 174.700 -0.325 0.000 0.993 2074 T CA -0.285 61.646 62.100 -0.281 0.000 0.970 2074 T CB 1.512 70.267 68.868 -0.188 0.000 0.950 2074 T HN 0.363 nan 8.240 nan 0.000 0.441 2075 I N 2.809 123.149 120.570 -0.383 0.000 2.382 2075 I HA 0.203 4.372 4.170 -0.000 0.000 0.285 2075 I C 1.460 177.359 176.117 -0.363 0.000 1.007 2075 I CA -0.659 60.335 61.300 -0.511 0.000 1.142 2075 I CB 1.712 39.312 38.000 -0.667 0.000 1.289 2075 I HN 0.750 nan 8.210 nan 0.000 0.453 2076 S N 2.661 118.176 115.700 -0.309 0.000 2.447 2076 S HA -0.042 4.427 4.470 -0.000 0.000 0.233 2076 S C 0.872 175.365 174.600 -0.178 0.000 1.006 2076 S CA 0.318 58.397 58.200 -0.203 0.000 0.957 2076 S CB 0.074 63.180 63.200 -0.157 0.000 0.773 2076 S HN 0.603 nan 8.310 nan 0.000 0.507 2077 S N 0.332 115.903 115.700 -0.215 0.000 2.382 2077 S HA 0.383 4.852 4.470 -0.000 0.000 0.228 2077 S C -0.766 173.720 174.600 -0.190 0.000 0.996 2077 S CA -0.757 57.347 58.200 -0.160 0.000 1.094 2077 S CB -0.005 63.129 63.200 -0.109 0.000 1.209 2077 S HN 0.419 nan 8.310 nan 0.000 0.420 2078 L N 4.776 125.878 121.223 -0.202 0.000 2.584 2078 L HA 0.166 4.506 4.340 -0.000 0.000 0.272 2078 L C 0.612 177.408 176.870 -0.122 0.000 1.195 2078 L CA 0.079 54.756 54.840 -0.271 0.000 0.920 2078 L CB 0.315 42.156 42.059 -0.364 0.000 1.173 2078 L HN 0.589 nan 8.230 nan 0.000 0.489 2079 Q N 1.525 121.254 119.800 -0.118 0.000 2.180 2079 Q HA 0.134 4.474 4.340 -0.000 0.000 0.241 2079 Q C 1.082 177.168 176.000 0.144 0.000 0.970 2079 Q CA -0.263 55.555 55.803 0.024 0.000 0.919 2079 Q CB 1.343 30.095 28.738 0.023 0.000 1.222 2079 Q HN 0.633 nan 8.270 nan 0.000 0.482 2080 S N 0.957 116.781 115.700 0.206 0.000 2.387 2080 S HA -0.174 4.296 4.470 -0.000 0.000 0.230 2080 S C 1.157 175.937 174.600 0.300 0.000 1.035 2080 S CA 1.952 60.323 58.200 0.286 0.000 1.014 2080 S CB 0.097 63.383 63.200 0.143 0.000 0.836 2080 S HN 0.611 nan 8.310 nan 0.000 0.466 2081 E N 0.060 120.372 120.200 0.185 0.000 2.489 2081 E HA 0.004 4.354 4.350 -0.000 0.000 0.193 2081 E C 0.295 177.001 176.600 0.177 0.000 1.057 2081 E CA 0.412 56.911 56.400 0.165 0.000 0.866 2081 E CB -0.349 29.424 29.700 0.122 0.000 0.916 2081 E HN 0.521 nan 8.360 nan 0.000 0.500 2082 D N 0.380 120.855 120.400 0.124 0.000 2.350 2082 D HA 0.072 4.712 4.640 -0.000 0.000 0.213 2082 D C -0.339 175.988 176.300 0.044 0.000 1.031 2082 D CA 0.072 54.132 54.000 0.100 0.000 0.861 2082 D CB -0.189 40.535 40.800 -0.126 0.000 0.926 2082 D HN 0.131 nan 8.370 nan 0.000 0.520 2083 F N 1.228 121.290 119.950 0.185 0.000 2.444 2083 F HA 0.475 5.002 4.527 -0.000 0.000 0.360 2083 F C 0.886 176.774 175.800 0.147 0.000 1.106 2083 F CA -0.285 57.820 58.000 0.175 0.000 1.170 2083 F CB 0.769 39.830 39.000 0.103 0.000 1.113 2083 F HN -0.166 nan 8.300 nan 0.000 0.521 2084 A N 1.938 124.942 122.820 0.306 0.000 2.438 2084 A HA 0.717 5.037 4.320 -0.000 0.000 0.301 2084 A C -1.707 175.906 177.584 0.049 0.000 1.101 2084 A CA -0.807 51.280 52.037 0.083 0.000 0.621 2084 A CB 0.489 19.406 19.000 -0.137 0.000 1.350 2084 A HN 0.255 nan 8.150 nan 0.000 0.496 2085 V N 0.453 120.302 119.914 -0.108 0.000 2.481 2085 V HA 0.524 4.644 4.120 -0.000 0.000 0.286 2085 V C -1.169 174.717 176.094 -0.348 0.000 1.042 2085 V CA -0.042 62.178 62.300 -0.133 0.000 0.928 2085 V CB 0.897 32.626 31.823 -0.157 0.000 0.986 2085 V HN 0.654 nan 8.190 nan 0.000 0.462 2086 Y N 3.361 123.595 120.300 -0.110 0.000 2.364 2086 Y HA 0.636 5.186 4.550 -0.000 0.000 0.340 2086 Y C -0.607 175.279 175.900 -0.024 0.000 0.975 2086 Y CA -0.581 57.557 58.100 0.064 0.000 1.089 2086 Y CB 1.716 40.294 38.460 0.195 0.000 1.192 2086 Y HN 0.519 nan 8.280 nan 0.000 0.454 2087 Y N 1.823 122.407 120.300 0.474 0.000 2.429 2087 Y HA 0.545 5.095 4.550 -0.000 0.000 0.342 2087 Y C 0.165 176.274 175.900 0.348 0.000 1.004 2087 Y CA -1.438 56.889 58.100 0.378 0.000 1.075 2087 Y CB 1.374 40.007 38.460 0.287 0.000 1.214 2087 Y HN 0.740 nan 8.280 nan 0.000 0.455 2088 c N 1.856 120.561 118.600 0.176 0.000 2.365 2088 c HA 0.792 5.362 4.570 -0.000 0.000 0.349 2088 c C -0.585 173.490 174.090 -0.025 0.000 1.191 2088 c CA -0.659 55.480 56.329 -0.317 0.000 2.114 2088 c CB 1.268 43.171 42.510 -1.012 0.000 2.367 2088 c HN 0.887 nan 8.230 nan 0.000 0.530 2089 Q N 1.701 121.403 119.800 -0.164 0.000 2.285 2089 Q HA 0.303 4.642 4.340 -0.000 0.000 0.269 2089 Q C -1.428 174.402 176.000 -0.284 0.000 1.030 2089 Q CA -0.114 55.523 55.803 -0.276 0.000 0.788 2089 Q CB 1.962 30.535 28.738 -0.273 0.000 1.266 2089 Q HN 0.933 nan 8.270 nan 0.000 0.438 2090 Q N 3.758 123.369 119.800 -0.314 0.000 2.256 2090 Q HA 0.152 4.492 4.340 -0.000 0.000 0.254 2090 Q C -1.518 174.298 176.000 -0.307 0.000 0.916 2090 Q CA -0.172 55.433 55.803 -0.328 0.000 0.932 2090 Q CB 0.610 29.216 28.738 -0.220 0.000 1.207 2090 Q HN 0.793 nan 8.270 nan 0.000 0.426 2091 Y N 2.164 122.177 120.300 -0.477 0.000 2.658 2091 Y HA 0.405 4.955 4.550 -0.000 0.000 0.273 2091 Y C 0.382 176.047 175.900 -0.393 0.000 0.992 2091 Y CA -0.675 56.874 58.100 -0.917 0.000 1.105 2091 Y CB -0.182 37.500 38.460 -1.297 0.000 1.188 2091 Y HN 0.629 nan 8.280 nan 0.000 0.616 2092 N N 1.388 119.955 118.700 -0.221 0.000 2.395 2092 N HA -0.094 4.646 4.740 -0.000 0.000 0.175 2092 N C -0.343 175.250 175.510 0.138 0.000 1.029 2092 N CA 0.359 53.364 53.050 -0.075 0.000 0.897 2092 N CB 0.252 38.676 38.487 -0.103 0.000 0.991 2092 N HN 0.600 nan 8.380 nan 0.000 0.441 2093 N N -0.059 118.783 118.700 0.238 0.000 2.483 2093 N HA 0.024 4.764 4.740 -0.000 0.000 0.269 2093 N C -1.041 174.709 175.510 0.399 0.000 1.209 2093 N CA -0.197 53.008 53.050 0.257 0.000 0.969 2093 N CB 0.439 39.021 38.487 0.159 0.000 1.173 2093 N HN 0.144 nan 8.380 nan 0.000 0.475 2094 W N 1.104 122.453 121.300 0.082 0.000 3.132 2094 W HA 0.329 4.989 4.660 -0.000 0.000 0.337 2094 W C -2.566 173.967 176.519 0.023 0.000 1.082 2094 W CA -1.441 55.938 57.345 0.056 0.000 1.242 2094 W CB 1.119 30.616 29.460 0.062 0.000 1.354 2094 W HN 0.508 nan 8.180 nan 0.000 0.461 2095 P HA 0.099 nan 4.420 nan 0.000 0.266 2095 P C -2.466 174.517 177.300 -0.528 0.000 1.193 2095 P CA -0.343 62.166 63.100 -0.985 0.000 0.770 2095 P CB -0.039 31.281 31.700 -0.633 0.000 0.836 2096 P HA 0.130 nan 4.420 nan 0.000 0.267 2096 P C -0.516 176.483 177.300 -0.501 0.000 1.209 2096 P CA 0.202 62.974 63.100 -0.547 0.000 0.763 2096 P CB 0.662 31.846 31.700 -0.860 0.000 0.816 2097 R N 2.928 123.252 120.500 -0.294 0.000 2.655 2097 R HA 0.249 4.589 4.340 -0.000 0.000 0.261 2097 R C -0.472 175.849 176.300 0.035 0.000 1.624 2097 R CA -0.514 55.494 56.100 -0.154 0.000 1.655 2097 R CB 0.191 30.444 30.300 -0.079 0.000 1.356 2097 R HN 0.387 nan 8.270 nan 0.000 0.684 2098 Y N 0.817 121.091 120.300 -0.043 0.000 2.397 2098 Y HA 0.239 4.788 4.550 -0.000 0.000 0.335 2098 Y C 1.416 177.234 175.900 -0.136 0.000 1.213 2098 Y CA -0.692 57.358 58.100 -0.084 0.000 1.391 2098 Y CB 0.768 39.176 38.460 -0.087 0.000 1.293 2098 Y HN 0.244 nan 8.280 nan 0.000 0.557 2099 T N -0.574 113.949 114.554 -0.051 0.000 2.903 2099 T HA 0.767 5.116 4.350 -0.000 0.000 0.299 2099 T C -1.140 173.397 174.700 -0.272 0.000 1.093 2099 T CA -0.910 61.142 62.100 -0.080 0.000 1.002 2099 T CB 1.389 70.262 68.868 0.008 0.000 1.127 2099 T HN 0.196 nan 8.240 nan 0.000 0.488 2100 F N 0.333 120.292 119.950 0.015 0.000 2.507 2100 F HA 0.704 5.230 4.527 -0.000 0.000 0.327 2100 F C 1.259 177.089 175.800 0.049 0.000 1.068 2100 F CA -0.492 57.515 58.000 0.012 0.000 0.965 2100 F CB 1.756 40.725 39.000 -0.052 0.000 1.192 2100 F HN 1.031 nan 8.300 nan 0.000 0.476 2101 G N 0.505 109.472 108.800 0.278 0.000 2.651 2101 G HA2 0.189 4.149 3.960 -0.000 0.000 0.260 2101 G HA3 0.189 4.149 3.960 -0.000 0.000 0.260 2101 G C 0.179 175.282 174.900 0.339 0.000 1.216 2101 G CA -0.401 44.840 45.100 0.235 0.000 0.913 2101 G HN 0.543 nan 8.290 nan 0.000 0.535 2102 Q N -0.216 119.739 119.800 0.258 0.000 2.365 2102 Q HA 0.229 4.569 4.340 -0.000 0.000 0.203 2102 Q C 1.185 177.346 176.000 0.268 0.000 0.929 2102 Q CA 0.651 56.615 55.803 0.269 0.000 0.948 2102 Q CB 0.125 28.963 28.738 0.167 0.000 1.043 2102 Q HN 1.184 nan 8.270 nan 0.000 0.505 2103 G N 0.469 109.385 108.800 0.193 0.000 2.705 2103 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.686 2103 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.686 2103 G C -0.706 174.184 174.900 -0.017 0.000 1.285 2103 G CA -0.557 44.444 45.100 -0.164 0.000 0.800 2103 G HN 0.063 nan 8.290 nan 0.000 0.611 2104 T N 1.328 115.889 114.554 0.011 0.000 2.809 2104 T HA 0.556 4.905 4.350 -0.000 0.000 0.284 2104 T C 0.502 175.269 174.700 0.111 0.000 0.992 2104 T CA -0.567 61.592 62.100 0.098 0.000 0.957 2104 T CB 1.289 70.255 68.868 0.163 0.000 0.942 2104 T HN 0.734 nan 8.240 nan 0.000 0.439 2105 R N 3.449 124.009 120.500 0.100 0.000 2.216 2105 R HA 0.432 4.772 4.340 -0.000 0.000 0.332 2105 R C -0.814 175.603 176.300 0.196 0.000 1.056 2105 R CA -0.709 55.474 56.100 0.138 0.000 0.901 2105 R CB 0.152 30.519 30.300 0.111 0.000 1.039 2105 R HN 0.339 nan 8.270 nan 0.000 0.456 2106 L N 5.175 126.562 121.223 0.275 0.000 2.257 2106 L HA 0.334 4.674 4.340 -0.000 0.000 0.290 2106 L C -0.861 176.269 176.870 0.433 0.000 1.044 2106 L CA -0.056 54.964 54.840 0.299 0.000 0.810 2106 L CB 1.061 43.273 42.059 0.255 0.000 1.193 2106 L HN 0.765 nan 8.230 nan 0.000 0.425 2107 E N 4.236 124.684 120.200 0.413 0.000 2.320 2107 E HA 0.594 4.944 4.350 -0.000 0.000 0.264 2107 E C -0.963 175.773 176.600 0.226 0.000 0.923 2107 E CA -0.804 55.808 56.400 0.353 0.000 0.796 2107 E CB 1.340 31.227 29.700 0.311 0.000 1.262 2107 E HN 0.483 nan 8.360 nan 0.000 0.428 2108 I N 1.476 121.917 120.570 -0.215 0.000 2.471 2108 I HA 0.129 4.299 4.170 -0.000 0.000 0.286 2108 I C 0.374 176.402 176.117 -0.148 0.000 1.079 2108 I CA -0.389 60.615 61.300 -0.493 0.000 1.398 2108 I CB 0.567 38.098 38.000 -0.782 0.000 1.403 2108 I HN 0.455 nan 8.210 nan 0.000 0.530 2109 K N 8.201 128.561 120.400 -0.067 0.000 2.285 2109 K HA 0.385 4.705 4.320 -0.000 0.000 0.286 2109 K C -0.331 176.116 176.600 -0.254 0.000 1.072 2109 K CA -0.492 55.771 56.287 -0.040 0.000 0.913 2109 K CB 0.641 33.188 32.500 0.079 0.000 1.067 2109 K HN 0.690 nan 8.250 nan 0.000 0.479 2110 R N 0.763 120.903 120.500 -0.601 0.000 2.987 2110 R HA 0.408 4.748 4.340 -0.000 0.000 0.248 2110 R C -0.574 175.539 176.300 -0.312 0.000 1.264 2110 R CA -0.987 54.824 56.100 -0.481 0.000 1.026 2110 R CB 0.201 30.166 30.300 -0.558 0.000 1.286 2110 R HN 0.490 nan 8.270 nan 0.000 0.483 2111 T N -1.178 113.291 114.554 -0.142 0.000 2.860 2111 T HA 0.249 4.599 4.350 -0.000 0.000 0.299 2111 T C 0.616 175.395 174.700 0.132 0.000 1.045 2111 T CA -0.844 61.264 62.100 0.013 0.000 1.071 2111 T CB 0.812 69.689 68.868 0.014 0.000 0.985 2111 T HN 0.295 nan 8.240 nan 0.000 0.537 2112 V N 1.587 121.627 119.914 0.210 0.000 2.599 2112 V HA 0.437 4.557 4.120 -0.000 0.000 0.300 2112 V C 0.733 176.978 176.094 0.251 0.000 1.034 2112 V CA 0.026 62.505 62.300 0.298 0.000 1.115 2112 V CB -0.188 31.761 31.823 0.209 0.000 0.934 2112 V HN 1.225 nan 8.190 nan 0.000 0.485 2113 A N 4.667 127.685 122.820 0.330 0.000 2.357 2113 A HA 0.815 5.135 4.320 -0.000 0.000 0.295 2113 A C 0.076 177.788 177.584 0.213 0.000 1.121 2113 A CA -0.209 51.964 52.037 0.227 0.000 0.742 2113 A CB 1.093 20.207 19.000 0.191 0.000 1.181 2113 A HN 1.312 nan 8.150 nan 0.000 0.454 2114 A N 4.323 127.220 122.820 0.128 0.000 2.445 2114 A HA 0.651 4.971 4.320 -0.000 0.000 0.242 2114 A C -2.166 175.393 177.584 -0.042 0.000 1.075 2114 A CA -1.020 51.024 52.037 0.011 0.000 0.777 2114 A CB -0.358 18.662 19.000 0.033 0.000 1.013 2114 A HN 0.603 nan 8.150 nan 0.000 0.493 2115 P HA 0.214 nan 4.420 nan 0.000 0.278 2115 P C -0.624 176.632 177.300 -0.073 0.000 1.238 2115 P CA -0.211 62.839 63.100 -0.083 0.000 0.794 2115 P CB 0.953 32.445 31.700 -0.347 0.000 0.955 2116 S N 0.909 116.607 115.700 -0.003 0.000 2.475 2116 S HA 0.326 4.796 4.470 -0.000 0.000 0.281 2116 S C 0.174 174.639 174.600 -0.225 0.000 1.198 2116 S CA -0.592 57.533 58.200 -0.125 0.000 1.063 2116 S CB 0.475 63.680 63.200 0.009 0.000 0.972 2116 S HN 0.195 nan 8.310 nan 0.000 0.486 2117 V N 4.491 124.141 119.914 -0.439 0.000 2.427 2117 V HA 0.561 4.681 4.120 -0.000 0.000 0.286 2117 V C -0.790 174.918 176.094 -0.642 0.000 1.034 2117 V CA -0.525 61.562 62.300 -0.355 0.000 0.893 2117 V CB 0.593 32.262 31.823 -0.257 0.000 0.982 2117 V HN 0.759 nan 8.190 nan 0.000 0.452 2118 F N 4.257 124.151 119.950 -0.094 0.000 2.551 2118 F HA 0.616 5.143 4.527 -0.000 0.000 0.316 2118 F C -0.213 175.405 175.800 -0.304 0.000 1.089 2118 F CA -0.719 57.141 58.000 -0.234 0.000 0.915 2118 F CB 1.874 40.711 39.000 -0.272 0.000 1.186 2118 F HN 0.219 nan 8.300 nan 0.000 0.456 2119 I N 3.327 123.762 120.570 -0.225 0.000 2.433 2119 I HA 0.461 4.631 4.170 -0.000 0.000 0.292 2119 I C -1.611 174.316 176.117 -0.317 0.000 1.001 2119 I CA -0.871 60.374 61.300 -0.092 0.000 1.119 2119 I CB 1.534 39.608 38.000 0.123 0.000 1.289 2119 I HN 0.412 nan 8.210 nan 0.000 0.438 2120 F N 8.130 128.195 119.950 0.192 0.000 2.460 2120 F HA 0.491 5.018 4.527 -0.000 0.000 0.341 2120 F C -2.044 173.724 175.800 -0.054 0.000 1.130 2120 F CA -2.172 55.852 58.000 0.041 0.000 0.962 2120 F CB 1.397 40.423 39.000 0.043 0.000 1.171 2120 F HN 0.262 nan 8.300 nan 0.000 0.436 2121 P HA 0.188 nan 4.420 nan 0.000 0.274 2121 P C -2.608 174.594 177.300 -0.164 0.000 1.246 2121 P CA -1.502 61.322 63.100 -0.461 0.000 0.795 2121 P CB 0.014 31.104 31.700 -1.017 0.000 1.006 2122 P HA 0.019 nan 4.420 nan 0.000 0.271 2122 P C 0.115 177.332 177.300 -0.138 0.000 1.218 2122 P CA 0.141 63.123 63.100 -0.196 0.000 0.780 2122 P CB 0.192 31.663 31.700 -0.382 0.000 0.901 2123 S N 0.962 116.598 115.700 -0.107 0.000 2.584 2123 S HA 0.051 4.521 4.470 -0.000 0.000 0.270 2123 S C 0.812 175.374 174.600 -0.064 0.000 1.346 2123 S CA -0.199 57.957 58.200 -0.074 0.000 1.018 2123 S CB 0.314 63.474 63.200 -0.068 0.000 0.899 2123 S HN 0.308 nan 8.310 nan 0.000 0.542 2124 D N 0.631 121.008 120.400 -0.038 0.000 2.178 2124 D HA -0.088 4.552 4.640 -0.000 0.000 0.201 2124 D C 1.776 178.061 176.300 -0.026 0.000 0.980 2124 D CA 1.359 55.347 54.000 -0.021 0.000 0.842 2124 D CB -0.201 40.594 40.800 -0.008 0.000 0.948 2124 D HN 0.846 nan 8.370 nan 0.000 0.472 2125 E N 0.182 120.362 120.200 -0.033 0.000 2.077 2125 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 2125 E C 1.919 178.495 176.600 -0.040 0.000 0.989 2125 E CA 0.824 57.204 56.400 -0.033 0.000 0.800 2125 E CB 0.082 29.761 29.700 -0.034 0.000 0.746 2125 E HN 0.296 nan 8.360 nan 0.000 0.452 2126 Q N -0.121 119.645 119.800 -0.056 0.000 2.123 2126 Q HA -0.136 4.204 4.340 -0.000 0.000 0.199 2126 Q C 2.165 178.123 176.000 -0.069 0.000 0.966 2126 Q CA 0.568 56.330 55.803 -0.068 0.000 0.845 2126 Q CB 0.114 28.797 28.738 -0.092 0.000 0.907 2126 Q HN 0.232 nan 8.270 nan 0.000 0.439 2127 L N 1.368 122.548 121.223 -0.072 0.000 2.127 2127 L HA -0.182 4.158 4.340 -0.000 0.000 0.211 2127 L C 2.282 179.142 176.870 -0.016 0.000 1.089 2127 L CA 1.710 56.521 54.840 -0.048 0.000 0.757 2127 L CB -0.754 41.294 42.059 -0.019 0.000 0.899 2127 L HN 0.158 nan 8.230 nan 0.000 0.434 2128 K N -0.179 120.211 120.400 -0.017 0.000 2.148 2128 K HA -0.092 4.228 4.320 -0.000 0.000 0.204 2128 K C 2.131 178.724 176.600 -0.012 0.000 1.050 2128 K CA 1.519 57.801 56.287 -0.009 0.000 0.942 2128 K CB -0.275 32.219 32.500 -0.010 0.000 0.724 2128 K HN 0.393 nan 8.250 nan 0.000 0.446 2129 S N -1.594 114.093 115.700 -0.021 0.000 2.522 2129 S HA 0.153 4.622 4.470 -0.000 0.000 0.227 2129 S C 1.408 175.997 174.600 -0.019 0.000 0.986 2129 S CA 0.459 58.647 58.200 -0.021 0.000 0.929 2129 S CB -0.099 63.085 63.200 -0.028 0.000 0.769 2129 S HN 0.544 nan 8.310 nan 0.000 0.529 2130 G N 0.565 109.354 108.800 -0.018 0.000 2.179 2130 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.220 2130 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.220 2130 G C 0.136 175.025 174.900 -0.018 0.000 0.990 2130 G CA 0.096 45.190 45.100 -0.010 0.000 0.646 2130 G HN 1.284 nan 8.290 nan 0.000 0.517 2131 T N -2.283 112.244 114.554 -0.044 0.000 2.906 2131 T HA 0.898 5.248 4.350 -0.000 0.000 0.295 2131 T C -0.446 174.171 174.700 -0.139 0.000 1.075 2131 T CA 0.153 62.212 62.100 -0.068 0.000 1.005 2131 T CB 2.444 71.276 68.868 -0.060 0.000 1.136 2131 T HN 1.806 nan 8.240 nan 0.000 0.498 2132 A N 1.387 124.089 122.820 -0.197 0.000 2.332 2132 A HA 0.718 5.038 4.320 -0.000 0.000 0.300 2132 A C -0.257 177.151 177.584 -0.294 0.000 1.153 2132 A CA -0.790 51.021 52.037 -0.377 0.000 0.764 2132 A CB 1.179 19.701 19.000 -0.796 0.000 1.174 2132 A HN 0.774 nan 8.150 nan 0.000 0.467 2133 S N 1.269 116.823 115.700 -0.244 0.000 2.456 2133 S HA 0.541 5.011 4.470 -0.000 0.000 0.316 2133 S C -0.256 174.258 174.600 -0.143 0.000 1.089 2133 S CA -0.484 57.612 58.200 -0.173 0.000 1.101 2133 S CB 1.299 64.434 63.200 -0.109 0.000 0.995 2133 S HN 0.602 nan 8.310 nan 0.000 0.468 2134 V N 3.904 123.736 119.914 -0.138 0.000 2.398 2134 V HA 0.476 4.595 4.120 -0.000 0.000 0.286 2134 V C -0.197 175.995 176.094 0.164 0.000 1.026 2134 V CA -0.698 61.619 62.300 0.028 0.000 0.868 2134 V CB 1.470 33.307 31.823 0.023 0.000 0.982 2134 V HN 0.636 nan 8.190 nan 0.000 0.443 2135 V N 4.027 124.165 119.914 0.374 0.000 2.417 2135 V HA 0.353 4.472 4.120 -0.000 0.000 0.291 2135 V C -0.119 176.345 176.094 0.617 0.000 1.024 2135 V CA -0.441 62.139 62.300 0.466 0.000 0.861 2135 V CB 1.689 33.715 31.823 0.339 0.000 0.985 2135 V HN 1.029 nan 8.190 nan 0.000 0.436 2136 c N 7.235 126.186 118.600 0.585 0.000 2.303 2136 c HA 0.771 5.340 4.570 -0.000 0.000 0.326 2136 c C -0.427 173.830 174.090 0.279 0.000 1.285 2136 c CA -0.614 55.903 56.329 0.313 0.000 1.675 2136 c CB 0.300 42.791 42.510 -0.031 0.000 2.289 2136 c HN 0.817 nan 8.230 nan 0.000 0.512 2137 L N 7.220 128.614 121.223 0.285 0.000 2.305 2137 L HA 0.723 5.063 4.340 -0.000 0.000 0.284 2137 L C -1.201 175.818 176.870 0.248 0.000 1.013 2137 L CA -0.123 54.910 54.840 0.322 0.000 0.819 2137 L CB 1.210 43.553 42.059 0.473 0.000 1.227 2137 L HN 0.555 nan 8.230 nan 0.000 0.417 2138 L N 5.259 126.606 121.223 0.206 0.000 2.265 2138 L HA 0.510 4.850 4.340 -0.000 0.000 0.289 2138 L C -0.274 176.816 176.870 0.366 0.000 1.033 2138 L CA 0.001 54.935 54.840 0.157 0.000 0.814 2138 L CB 0.948 42.965 42.059 -0.070 0.000 1.203 2138 L HN 0.627 nan 8.230 nan 0.000 0.423 2139 N N 2.825 121.734 118.700 0.348 0.000 2.372 2139 N HA 0.379 5.119 4.740 -0.000 0.000 0.291 2139 N C -0.733 174.959 175.510 0.304 0.000 1.024 2139 N CA -0.308 52.944 53.050 0.337 0.000 0.873 2139 N CB 0.748 39.438 38.487 0.339 0.000 1.206 2139 N HN 0.392 nan 8.380 nan 0.000 0.486 2140 N N 1.561 120.382 118.700 0.201 0.000 2.681 2140 N HA -0.213 4.527 4.740 -0.000 0.000 0.259 2140 N C -1.444 174.159 175.510 0.155 0.000 1.066 2140 N CA 0.889 53.996 53.050 0.095 0.000 0.717 2140 N CB -1.583 36.955 38.487 0.085 0.000 0.885 2140 N HN 0.490 nan 8.380 nan 0.000 0.547 2141 F N -1.477 118.517 119.950 0.073 0.000 2.598 2141 F HA 0.847 5.374 4.527 -0.000 0.000 0.327 2141 F C -0.462 175.486 175.800 0.246 0.000 1.057 2141 F CA -1.400 56.619 58.000 0.032 0.000 0.957 2141 F CB 1.463 40.313 39.000 -0.250 0.000 1.278 2141 F HN 0.043 nan 8.300 nan 0.000 0.484 2142 Y N 2.141 122.648 120.300 0.345 0.000 2.482 2142 Y HA 0.546 5.095 4.550 -0.000 0.000 0.334 2142 Y C -2.949 173.235 175.900 0.473 0.000 1.091 2142 Y CA -2.261 56.051 58.100 0.354 0.000 1.027 2142 Y CB 2.531 41.104 38.460 0.188 0.000 1.306 2142 Y HN 0.525 nan 8.280 nan 0.000 0.446 2143 P HA 0.206 nan 4.420 nan 0.000 0.289 2143 P C 0.095 177.285 177.300 -0.183 0.000 1.299 2143 P CA -0.110 62.421 63.100 -0.949 0.000 0.766 2143 P CB 1.121 32.392 31.700 -0.716 0.000 1.226 2144 R N -0.562 119.673 120.500 -0.442 0.000 2.148 2144 R HA -0.089 4.251 4.340 -0.000 0.000 0.227 2144 R C 0.052 176.367 176.300 0.025 0.000 1.103 2144 R CA 0.990 56.818 56.100 -0.453 0.000 0.983 2144 R CB -0.260 29.494 30.300 -0.909 0.000 0.874 2144 R HN 0.454 nan 8.270 nan 0.000 0.451 2145 E N 0.393 120.572 120.200 -0.036 0.000 2.328 2145 E HA 0.215 4.565 4.350 -0.000 0.000 0.265 2145 E C -1.014 175.616 176.600 0.049 0.000 1.057 2145 E CA 0.318 56.706 56.400 -0.019 0.000 0.916 2145 E CB 1.424 31.065 29.700 -0.098 0.000 0.993 2145 E HN 0.342 nan 8.360 nan 0.000 0.446 2146 A N 3.279 126.125 122.820 0.043 0.000 2.572 2146 A HA 0.703 5.022 4.320 -0.000 0.000 0.295 2146 A C -1.106 176.450 177.584 -0.046 0.000 1.072 2146 A CA -0.902 51.126 52.037 -0.016 0.000 0.691 2146 A CB 1.517 20.402 19.000 -0.190 0.000 1.291 2146 A HN 0.311 nan 8.150 nan 0.000 0.404 2147 K N 0.667 121.026 120.400 -0.069 0.000 2.292 2147 K HA 0.684 5.004 4.320 -0.000 0.000 0.257 2147 K C -1.708 174.836 176.600 -0.092 0.000 0.940 2147 K CA -0.296 55.955 56.287 -0.061 0.000 0.811 2147 K CB 1.682 34.150 32.500 -0.053 0.000 1.120 2147 K HN 0.547 nan 8.250 nan 0.000 0.428 2148 V N 4.831 124.696 119.914 -0.081 0.000 2.531 2148 V HA 0.445 4.565 4.120 -0.000 0.000 0.301 2148 V C -0.821 175.198 176.094 -0.125 0.000 1.034 2148 V CA -0.784 61.431 62.300 -0.143 0.000 0.865 2148 V CB 1.597 33.331 31.823 -0.148 0.000 0.995 2148 V HN 0.736 nan 8.190 nan 0.000 0.424 2149 Q N 3.098 122.786 119.800 -0.186 0.000 2.340 2149 Q HA 0.435 4.775 4.340 -0.000 0.000 0.268 2149 Q C -1.599 174.294 176.000 -0.178 0.000 1.031 2149 Q CA -0.499 55.242 55.803 -0.102 0.000 0.804 2149 Q CB 2.820 31.523 28.738 -0.059 0.000 1.286 2149 Q HN 0.723 nan 8.270 nan 0.000 0.448 2150 W N 2.430 123.733 121.300 0.006 0.000 2.351 2150 W HA 0.376 5.036 4.660 -0.000 0.000 0.311 2150 W C 0.076 176.581 176.519 -0.024 0.000 1.168 2150 W CA -0.364 56.987 57.345 0.011 0.000 1.200 2150 W CB 1.101 30.586 29.460 0.041 0.000 1.221 2150 W HN 0.171 nan 8.180 nan 0.000 0.519 2151 K N 2.805 123.318 120.400 0.189 0.000 2.471 2151 K HA 0.526 4.846 4.320 -0.000 0.000 0.252 2151 K C -1.414 175.170 176.600 -0.028 0.000 0.938 2151 K CA -0.972 55.341 56.287 0.044 0.000 0.796 2151 K CB 2.399 34.887 32.500 -0.020 0.000 1.161 2151 K HN 0.138 nan 8.250 nan 0.000 0.425 2152 V N 3.555 123.381 119.914 -0.147 0.000 2.326 2152 V HA 0.109 4.229 4.120 -0.000 0.000 0.281 2152 V C -0.299 175.570 176.094 -0.374 0.000 1.015 2152 V CA -0.529 61.544 62.300 -0.377 0.000 0.823 2152 V CB 1.034 32.548 31.823 -0.514 0.000 1.009 2152 V HN 0.869 nan 8.190 nan 0.000 0.436 2153 D N 4.010 124.220 120.400 -0.316 0.000 2.870 2153 D HA -0.201 4.439 4.640 -0.000 0.000 0.228 2153 D C 0.933 177.148 176.300 -0.142 0.000 1.147 2153 D CA 1.354 55.233 54.000 -0.202 0.000 0.757 2153 D CB -1.063 39.633 40.800 -0.174 0.000 1.091 2153 D HN 0.873 nan 8.370 nan 0.000 0.429 2154 N N -2.132 116.490 118.700 -0.129 0.000 2.878 2154 N HA -0.228 4.512 4.740 -0.000 0.000 0.247 2154 N C -0.370 175.091 175.510 -0.081 0.000 1.021 2154 N CA 1.280 54.277 53.050 -0.088 0.000 0.873 2154 N CB -1.067 37.379 38.487 -0.069 0.000 1.128 2154 N HN 0.599 nan 8.380 nan 0.000 0.571 2155 A N 0.800 123.554 122.820 -0.109 0.000 2.279 2155 A HA 0.451 4.771 4.320 -0.000 0.000 0.306 2155 A C 0.483 178.031 177.584 -0.060 0.000 1.300 2155 A CA -0.506 51.476 52.037 -0.091 0.000 0.925 2155 A CB 0.383 19.304 19.000 -0.132 0.000 1.152 2155 A HN 0.358 nan 8.150 nan 0.000 0.544 2156 L N 3.265 124.471 121.223 -0.029 0.000 2.584 2156 L HA 0.060 4.400 4.340 -0.000 0.000 0.272 2156 L C -0.344 176.538 176.870 0.020 0.000 1.195 2156 L CA 0.696 55.538 54.840 0.003 0.000 0.920 2156 L CB 0.360 42.420 42.059 0.002 0.000 1.173 2156 L HN 0.677 nan 8.230 nan 0.000 0.489 2157 Q N 3.913 123.752 119.800 0.065 0.000 2.230 2157 Q HA 0.462 4.802 4.340 -0.000 0.000 0.248 2157 Q C -0.338 175.711 176.000 0.083 0.000 0.915 2157 Q CA -0.312 55.534 55.803 0.072 0.000 0.900 2157 Q CB 1.951 30.758 28.738 0.114 0.000 1.229 2157 Q HN 0.744 nan 8.270 nan 0.000 0.439 2158 S N -1.506 114.226 115.700 0.055 0.000 2.543 2158 S HA 0.639 5.109 4.470 -0.000 0.000 0.271 2158 S C 0.346 174.969 174.600 0.037 0.000 1.148 2158 S CA 0.090 58.322 58.200 0.054 0.000 0.914 2158 S CB 1.635 64.860 63.200 0.042 0.000 1.096 2158 S HN 0.929 nan 8.310 nan 0.000 0.471 2159 G N 2.837 111.660 108.800 0.038 0.000 2.195 2159 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.246 2159 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.246 2159 G C 0.201 175.110 174.900 0.014 0.000 0.984 2159 G CA 0.416 45.532 45.100 0.026 0.000 0.633 2159 G HN 1.541 nan 8.290 nan 0.000 0.525 2160 N N 0.199 118.901 118.700 0.003 0.000 2.238 2160 N HA 0.360 5.100 4.740 -0.000 0.000 0.235 2160 N C 0.284 175.749 175.510 -0.074 0.000 1.209 2160 N CA 0.678 53.710 53.050 -0.030 0.000 0.879 2160 N CB 0.323 38.788 38.487 -0.037 0.000 1.136 2160 N HN 0.912 nan 8.380 nan 0.000 0.517 2161 S N -0.959 114.724 115.700 -0.029 0.000 2.568 2161 S HA 0.628 5.098 4.470 -0.000 0.000 0.293 2161 S C -0.857 173.775 174.600 0.054 0.000 1.089 2161 S CA -0.747 57.441 58.200 -0.019 0.000 0.945 2161 S CB 2.400 65.629 63.200 0.049 0.000 1.077 2161 S HN 0.123 nan 8.310 nan 0.000 0.485 2162 Q N 0.337 120.181 119.800 0.074 0.000 2.397 2162 Q HA 0.498 4.838 4.340 -0.000 0.000 0.275 2162 Q C -1.302 174.772 176.000 0.124 0.000 1.090 2162 Q CA -0.629 55.225 55.803 0.085 0.000 0.809 2162 Q CB 2.738 31.508 28.738 0.053 0.000 1.362 2162 Q HN 0.754 nan 8.270 nan 0.000 0.431 2163 E N 0.550 120.820 120.200 0.116 0.000 2.244 2163 E HA 0.606 4.956 4.350 -0.000 0.000 0.266 2163 E C -1.307 175.357 176.600 0.107 0.000 0.914 2163 E CA -0.507 55.970 56.400 0.128 0.000 0.794 2163 E CB 2.335 32.108 29.700 0.123 0.000 1.210 2163 E HN 0.310 nan 8.360 nan 0.000 0.414 2164 S N 1.206 116.977 115.700 0.118 0.000 2.540 2164 S HA 0.541 5.010 4.470 -0.000 0.000 0.275 2164 S C -1.518 173.158 174.600 0.126 0.000 1.123 2164 S CA -0.609 57.653 58.200 0.104 0.000 0.907 2164 S CB 1.310 64.564 63.200 0.089 0.000 1.081 2164 S HN 0.215 nan 8.310 nan 0.000 0.476 2165 V N 3.577 123.562 119.914 0.119 0.000 2.656 2165 V HA 0.573 4.693 4.120 -0.000 0.000 0.307 2165 V C 0.613 176.787 176.094 0.133 0.000 1.051 2165 V CA -0.798 61.588 62.300 0.143 0.000 0.893 2165 V CB 1.852 33.755 31.823 0.134 0.000 0.999 2165 V HN 1.030 nan 8.190 nan 0.000 0.426 2166 T N 0.809 115.447 114.554 0.140 0.000 2.766 2166 T HA 0.336 4.686 4.350 -0.000 0.000 0.295 2166 T C 0.084 174.869 174.700 0.142 0.000 1.024 2166 T CA -0.619 61.544 62.100 0.104 0.000 1.018 2166 T CB 0.723 69.624 68.868 0.056 0.000 1.002 2166 T HN 0.597 nan 8.240 nan 0.000 0.532 2167 E N 0.794 121.041 120.200 0.078 0.000 2.408 2167 E HA 0.040 4.390 4.350 -0.000 0.000 0.259 2167 E C 0.289 176.836 176.600 -0.088 0.000 1.110 2167 E CA -0.169 56.268 56.400 0.063 0.000 0.929 2167 E CB 0.423 30.142 29.700 0.032 0.000 0.971 2167 E HN 0.737 nan 8.360 nan 0.000 0.438 2168 Q N 1.686 121.355 119.800 -0.219 0.000 2.286 2168 Q HA -0.097 4.242 4.340 -0.000 0.000 0.290 2168 Q C -0.116 175.674 176.000 -0.350 0.000 1.049 2168 Q CA 0.144 55.565 55.803 -0.638 0.000 0.923 2168 Q CB 0.540 28.945 28.738 -0.556 0.000 1.183 2168 Q HN 0.331 nan 8.270 nan 0.000 0.383 2169 D N 1.764 121.946 120.400 -0.362 0.000 2.425 2169 D HA -0.047 4.593 4.640 -0.000 0.000 0.247 2169 D C 0.493 176.688 176.300 -0.175 0.000 1.147 2169 D CA 0.322 54.197 54.000 -0.208 0.000 0.879 2169 D CB 0.995 41.688 40.800 -0.179 0.000 1.179 2169 D HN 0.704 nan 8.370 nan 0.000 0.456 2170 S N 3.523 119.154 115.700 -0.114 0.000 2.561 2170 S HA -0.032 4.438 4.470 -0.000 0.000 0.225 2170 S C 1.227 175.775 174.600 -0.085 0.000 0.977 2170 S CA 0.370 58.516 58.200 -0.089 0.000 0.926 2170 S CB 0.376 63.548 63.200 -0.047 0.000 0.769 2170 S HN 0.409 nan 8.310 nan 0.000 0.533 2171 K N 1.454 121.801 120.400 -0.088 0.000 2.286 2171 K HA 0.105 4.425 4.320 -0.000 0.000 0.203 2171 K C 0.962 177.508 176.600 -0.091 0.000 1.078 2171 K CA 1.356 57.599 56.287 -0.073 0.000 0.957 2171 K CB -0.258 32.211 32.500 -0.052 0.000 1.018 2171 K HN 0.593 nan 8.250 nan 0.000 0.484 2172 D N -0.745 119.592 120.400 -0.104 0.000 2.398 2172 D HA 0.075 4.715 4.640 -0.000 0.000 0.210 2172 D C -0.103 176.101 176.300 -0.159 0.000 1.094 2172 D CA 0.031 53.966 54.000 -0.109 0.000 0.839 2172 D CB 0.478 41.234 40.800 -0.074 0.000 0.963 2172 D HN -0.111 nan 8.370 nan 0.000 0.506 2173 S N -0.861 114.716 115.700 -0.205 0.000 3.586 2173 S HA -0.172 4.298 4.470 -0.000 0.000 0.309 2173 S C 0.523 174.961 174.600 -0.270 0.000 1.195 2173 S CA 0.987 59.020 58.200 -0.279 0.000 0.895 2173 S CB -2.641 60.368 63.200 -0.318 0.000 0.983 2173 S HN 0.843 nan 8.310 nan 0.000 0.563 2174 T N -1.387 113.021 114.554 -0.244 0.000 2.923 2174 T HA 0.768 5.117 4.350 -0.000 0.000 0.281 2174 T C -0.311 174.114 174.700 -0.457 0.000 0.995 2174 T CA -0.614 61.370 62.100 -0.193 0.000 0.985 2174 T CB 1.062 69.877 68.868 -0.087 0.000 1.114 2174 T HN 0.175 nan 8.240 nan 0.000 0.548 2175 Y N -0.746 119.324 120.300 -0.383 0.000 2.549 2175 Y HA 0.653 5.203 4.550 -0.000 0.000 0.339 2175 Y C 0.462 175.969 175.900 -0.654 0.000 1.053 2175 Y CA -0.822 56.960 58.100 -0.531 0.000 1.105 2175 Y CB 2.631 40.676 38.460 -0.691 0.000 1.258 2175 Y HN 0.761 nan 8.280 nan 0.000 0.478 2176 S N 1.839 117.472 115.700 -0.113 0.000 2.570 2176 S HA 0.735 5.205 4.470 -0.000 0.000 0.286 2176 S C -1.727 173.041 174.600 0.279 0.000 1.099 2176 S CA -0.785 57.493 58.200 0.131 0.000 0.913 2176 S CB 1.947 65.228 63.200 0.135 0.000 1.085 2176 S HN 0.567 nan 8.310 nan 0.000 0.480 2177 L N 2.104 123.585 121.223 0.430 0.000 2.422 2177 L HA 0.776 5.116 4.340 -0.000 0.000 0.264 2177 L C -0.946 176.073 176.870 0.248 0.000 0.984 2177 L CA -0.279 54.760 54.840 0.332 0.000 0.819 2177 L CB 2.033 44.326 42.059 0.390 0.000 1.330 2177 L HN 0.788 nan 8.230 nan 0.000 0.410 2178 S N 1.946 117.769 115.700 0.204 0.000 2.502 2178 S HA 0.694 5.164 4.470 -0.000 0.000 0.304 2178 S C -0.769 173.960 174.600 0.214 0.000 1.097 2178 S CA -0.581 57.742 58.200 0.206 0.000 1.045 2178 S CB 1.784 65.089 63.200 0.174 0.000 1.019 2178 S HN 0.621 nan 8.310 nan 0.000 0.481 2179 S N 2.035 117.901 115.700 0.277 0.000 2.519 2179 S HA 0.659 5.129 4.470 -0.000 0.000 0.309 2179 S C -0.924 173.984 174.600 0.513 0.000 1.100 2179 S CA -0.435 57.991 58.200 0.377 0.000 1.059 2179 S CB 0.978 64.421 63.200 0.404 0.000 1.008 2179 S HN 0.807 nan 8.310 nan 0.000 0.478 2180 T N 5.443 120.184 114.554 0.313 0.000 2.809 2180 T HA 0.381 4.731 4.350 -0.000 0.000 0.296 2180 T C -0.662 173.962 174.700 -0.127 0.000 1.015 2180 T CA -0.383 61.794 62.100 0.127 0.000 0.954 2180 T CB 0.814 69.723 68.868 0.069 0.000 0.950 2180 T HN 0.552 nan 8.240 nan 0.000 0.450 2181 L N 4.392 125.296 121.223 -0.530 0.000 2.290 2181 L HA 0.556 4.896 4.340 -0.000 0.000 0.284 2181 L C -0.212 176.441 176.870 -0.362 0.000 1.078 2181 L CA 0.426 54.833 54.840 -0.722 0.000 0.815 2181 L CB 0.732 41.921 42.059 -1.450 0.000 1.162 2181 L HN 0.558 nan 8.230 nan 0.000 0.435 2182 T N 6.625 121.046 114.554 -0.222 0.000 2.812 2182 T HA 0.741 5.091 4.350 -0.000 0.000 0.282 2182 T C -0.933 173.718 174.700 -0.083 0.000 0.990 2182 T CA -0.409 61.609 62.100 -0.137 0.000 0.960 2182 T CB 1.113 69.927 68.868 -0.092 0.000 0.948 2182 T HN 0.436 nan 8.240 nan 0.000 0.438 2183 L N 0.399 121.588 121.223 -0.056 0.000 2.409 2183 L HA 0.831 5.170 4.340 -0.000 0.000 0.255 2183 L C 0.413 177.292 176.870 0.014 0.000 1.027 2183 L CA -1.357 53.492 54.840 0.015 0.000 0.834 2183 L CB 0.669 42.791 42.059 0.106 0.000 1.426 2183 L HN 0.608 nan 8.230 nan 0.000 0.411 2184 S N -0.743 114.982 115.700 0.042 0.000 2.584 2184 S HA 0.195 4.665 4.470 -0.000 0.000 0.270 2184 S C 0.947 175.593 174.600 0.076 0.000 1.346 2184 S CA 0.047 58.269 58.200 0.037 0.000 1.018 2184 S CB 0.642 63.865 63.200 0.038 0.000 0.899 2184 S HN 0.851 nan 8.310 nan 0.000 0.542 2185 K N 1.047 121.481 120.400 0.058 0.000 2.063 2185 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 2185 K C 2.256 178.942 176.600 0.142 0.000 1.048 2185 K CA 1.431 57.783 56.287 0.108 0.000 0.928 2185 K CB -0.914 31.624 32.500 0.064 0.000 0.713 2185 K HN 0.788 nan 8.250 nan 0.000 0.442 2186 A N 1.619 124.490 122.820 0.084 0.000 1.883 2186 A HA -0.210 4.109 4.320 -0.000 0.000 0.217 2186 A C 1.713 179.331 177.584 0.057 0.000 1.186 2186 A CA 2.154 54.225 52.037 0.057 0.000 0.624 2186 A CB -0.621 18.399 19.000 0.034 0.000 0.822 2186 A HN 0.389 nan 8.150 nan 0.000 0.444 2187 D N -2.033 118.421 120.400 0.089 0.000 2.144 2187 D HA -0.110 4.530 4.640 -0.000 0.000 0.200 2187 D C 1.650 178.061 176.300 0.185 0.000 0.978 2187 D CA 1.250 55.312 54.000 0.104 0.000 0.833 2187 D CB -0.433 40.456 40.800 0.148 0.000 0.961 2187 D HN 0.574 nan 8.370 nan 0.000 0.470 2188 Y N 1.807 122.176 120.300 0.114 0.000 2.207 2188 Y HA -0.148 4.402 4.550 -0.000 0.000 0.287 2188 Y C 1.535 177.544 175.900 0.180 0.000 1.156 2188 Y CA 1.479 59.685 58.100 0.177 0.000 1.182 2188 Y CB 0.004 38.490 38.460 0.044 0.000 0.979 2188 Y HN -0.007 nan 8.280 nan 0.000 0.521 2189 E N -0.430 119.775 120.200 0.008 0.000 2.489 2189 E HA -0.050 4.300 4.350 -0.000 0.000 0.193 2189 E C 1.490 178.014 176.600 -0.126 0.000 1.057 2189 E CA 0.055 56.400 56.400 -0.091 0.000 0.866 2189 E CB 0.101 29.800 29.700 -0.003 0.000 0.916 2189 E HN 0.341 nan 8.360 nan 0.000 0.500 2190 K N 0.358 120.632 120.400 -0.210 0.000 2.404 2190 K HA 0.035 4.355 4.320 -0.000 0.000 0.194 2190 K C -0.137 176.093 176.600 -0.618 0.000 1.023 2190 K CA 0.267 56.310 56.287 -0.406 0.000 1.094 2190 K CB 0.411 32.605 32.500 -0.511 0.000 0.841 2190 K HN 0.066 nan 8.250 nan 0.000 0.523 2191 H N -1.110 117.931 119.070 -0.049 0.000 2.928 2191 H HA 0.150 4.705 4.556 -0.000 0.000 0.371 2191 H C -0.002 175.245 175.328 -0.134 0.000 1.186 2191 H CA -0.659 55.310 56.048 -0.131 0.000 1.134 2191 H CB 2.013 31.625 29.762 -0.249 0.000 1.824 2191 H HN -0.177 nan 8.280 nan 0.000 0.554 2192 K N 0.934 121.302 120.400 -0.054 0.000 2.167 2192 K HA 0.124 4.444 4.320 -0.000 0.000 0.214 2192 K C 0.142 176.682 176.600 -0.101 0.000 1.024 2192 K CA 0.426 56.684 56.287 -0.048 0.000 0.951 2192 K CB 0.377 32.852 32.500 -0.042 0.000 0.907 2192 K HN 0.187 nan 8.250 nan 0.000 0.459 2193 V N 2.187 121.962 119.914 -0.231 0.000 2.407 2193 V HA 0.292 4.412 4.120 -0.000 0.000 0.278 2193 V C -1.650 174.168 176.094 -0.460 0.000 1.037 2193 V CA -0.617 61.536 62.300 -0.246 0.000 0.900 2193 V CB 0.532 32.263 31.823 -0.153 0.000 0.983 2193 V HN 0.237 nan 8.190 nan 0.000 0.459 2194 Y N 5.414 125.461 120.300 -0.421 0.000 2.334 2194 Y HA 0.777 5.327 4.550 -0.000 0.000 0.336 2194 Y C 0.402 176.207 175.900 -0.158 0.000 0.960 2194 Y CA -0.157 57.765 58.100 -0.296 0.000 1.164 2194 Y CB 1.919 40.111 38.460 -0.447 0.000 1.155 2194 Y HN 0.885 nan 8.280 nan 0.000 0.478 2195 A N 2.218 125.114 122.820 0.127 0.000 2.414 2195 A HA 0.761 5.081 4.320 -0.000 0.000 0.306 2195 A C -0.954 176.596 177.584 -0.055 0.000 1.054 2195 A CA -0.786 51.275 52.037 0.040 0.000 0.724 2195 A CB 0.496 19.471 19.000 -0.042 0.000 1.267 2195 A HN 0.913 nan 8.150 nan 0.000 0.418 2196 c N 0.842 119.250 118.600 -0.320 0.000 2.351 2196 c HA 0.826 5.395 4.570 -0.000 0.000 0.326 2196 c C -0.227 173.631 174.090 -0.386 0.000 1.272 2196 c CA -0.692 55.228 56.329 -0.681 0.000 1.650 2196 c CB 0.315 42.084 42.510 -1.235 0.000 2.257 2196 c HN 0.951 nan 8.230 nan 0.000 0.505 2197 E N 2.347 122.349 120.200 -0.329 0.000 2.133 2197 E HA 0.586 4.936 4.350 -0.000 0.000 0.274 2197 E C -1.203 175.272 176.600 -0.207 0.000 0.930 2197 E CA -0.408 55.864 56.400 -0.213 0.000 0.770 2197 E CB 1.494 31.107 29.700 -0.145 0.000 1.104 2197 E HN 0.722 nan 8.360 nan 0.000 0.403 2198 V N 4.293 124.097 119.914 -0.184 0.000 2.398 2198 V HA 0.316 4.436 4.120 -0.000 0.000 0.286 2198 V C -0.192 175.829 176.094 -0.123 0.000 1.026 2198 V CA -0.517 61.678 62.300 -0.174 0.000 0.868 2198 V CB 1.746 33.447 31.823 -0.204 0.000 0.982 2198 V HN 0.727 nan 8.190 nan 0.000 0.443 2199 T N 5.047 119.541 114.554 -0.101 0.000 2.779 2199 T HA 0.559 4.909 4.350 -0.000 0.000 0.280 2199 T C -0.749 173.938 174.700 -0.023 0.000 0.987 2199 T CA -0.328 61.735 62.100 -0.062 0.000 0.966 2199 T CB 0.609 69.439 68.868 -0.064 0.000 0.933 2199 T HN 0.774 nan 8.240 nan 0.000 0.442 2200 H N 1.605 120.600 119.070 -0.124 0.000 3.064 2200 H HA 0.205 4.761 4.556 -0.000 0.000 0.352 2200 H C 0.441 175.730 175.328 -0.065 0.000 1.260 2200 H CA -0.472 55.504 56.048 -0.120 0.000 1.160 2200 H CB 2.105 31.755 29.762 -0.185 0.000 1.879 2200 H HN 0.674 nan 8.280 nan 0.000 0.544 2201 Q N 2.147 121.631 119.800 -0.526 0.000 2.234 2201 Q HA -0.064 4.276 4.340 -0.000 0.000 0.206 2201 Q C 1.302 177.301 176.000 -0.001 0.000 0.980 2201 Q CA 1.901 57.560 55.803 -0.241 0.000 0.869 2201 Q CB -0.193 28.367 28.738 -0.296 0.000 0.912 2201 Q HN 0.806 nan 8.270 nan 0.000 0.436 2202 G N 0.162 109.118 108.800 0.260 0.000 2.744 2202 G HA2 0.091 4.051 3.960 -0.000 0.000 0.211 2202 G HA3 0.091 4.051 3.960 -0.000 0.000 0.211 2202 G C 0.282 175.264 174.900 0.136 0.000 1.143 2202 G CA -0.116 45.133 45.100 0.248 0.000 0.788 2202 G HN 0.178 nan 8.290 nan 0.000 0.534 2203 L N 0.692 121.982 121.223 0.111 0.000 2.317 2203 L HA 0.288 4.628 4.340 -0.000 0.000 0.281 2203 L C 1.304 178.182 176.870 0.013 0.000 1.024 2203 L CA -0.690 54.172 54.840 0.038 0.000 0.810 2203 L CB 2.090 44.156 42.059 0.012 0.000 1.240 2203 L HN -0.016 nan 8.230 nan 0.000 0.427 2204 S N 0.268 115.968 115.700 0.001 0.000 2.368 2204 S HA -0.018 4.452 4.470 -0.000 0.000 0.224 2204 S C 0.517 175.107 174.600 -0.016 0.000 1.029 2204 S CA 0.560 58.756 58.200 -0.006 0.000 0.988 2204 S CB 0.038 63.234 63.200 -0.007 0.000 0.838 2204 S HN 0.675 nan 8.310 nan 0.000 0.462 2205 S N 0.971 116.658 115.700 -0.022 0.000 2.569 2205 S HA 0.518 4.987 4.470 -0.000 0.000 0.280 2205 S C -3.024 171.552 174.600 -0.040 0.000 1.111 2205 S CA -1.378 56.804 58.200 -0.030 0.000 0.887 2205 S CB 1.458 64.640 63.200 -0.030 0.000 1.095 2205 S HN -0.035 nan 8.310 nan 0.000 0.476 2206 P HA 0.080 nan 4.420 nan 0.000 0.260 2206 P C -1.062 176.195 177.300 -0.072 0.000 1.172 2206 P CA 0.001 63.063 63.100 -0.062 0.000 0.760 2206 P CB 0.187 31.849 31.700 -0.063 0.000 0.773 2207 V N 4.672 124.532 119.914 -0.090 0.000 2.439 2207 V HA 0.294 4.413 4.120 -0.000 0.000 0.282 2207 V C 0.453 176.473 176.094 -0.123 0.000 1.039 2207 V CA 0.086 62.325 62.300 -0.103 0.000 0.913 2207 V CB 1.518 33.271 31.823 -0.118 0.000 0.983 2207 V HN 0.512 nan 8.190 nan 0.000 0.460 2208 T N 5.674 120.162 114.554 -0.110 0.000 2.807 2208 T HA 0.506 4.856 4.350 -0.000 0.000 0.279 2208 T C -0.516 174.121 174.700 -0.105 0.000 0.993 2208 T CA -0.848 61.183 62.100 -0.115 0.000 0.970 2208 T CB 1.227 70.040 68.868 -0.091 0.000 0.950 2208 T HN 0.422 nan 8.240 nan 0.000 0.441 2209 K N 2.451 122.783 120.400 -0.113 0.000 2.345 2209 K HA 0.757 5.076 4.320 -0.000 0.000 0.255 2209 K C -0.374 176.222 176.600 -0.006 0.000 0.934 2209 K CA -0.675 55.569 56.287 -0.070 0.000 0.801 2209 K CB 2.131 34.571 32.500 -0.101 0.000 1.137 2209 K HN 0.834 nan 8.250 nan 0.000 0.424 2210 S N 1.227 116.959 115.700 0.053 0.000 2.671 2210 S HA 0.848 5.318 4.470 -0.000 0.000 0.277 2210 S C -0.997 173.740 174.600 0.227 0.000 1.165 2210 S CA -0.913 57.345 58.200 0.097 0.000 0.822 2210 S CB 1.346 64.544 63.200 -0.003 0.000 1.150 2210 S HN 0.514 nan 8.310 nan 0.000 0.479 2211 F N -1.067 118.964 119.950 0.135 0.000 2.678 2211 F HA 0.708 5.235 4.527 -0.000 0.000 0.308 2211 F C -1.549 174.353 175.800 0.170 0.000 1.118 2211 F CA -1.075 57.002 58.000 0.129 0.000 0.959 2211 F CB 0.846 39.924 39.000 0.131 0.000 1.305 2211 F HN 0.480 nan 8.300 nan 0.000 0.443 2212 N N 2.185 121.039 118.700 0.256 0.000 2.434 2212 N HA 0.225 4.965 4.740 -0.000 0.000 0.272 2212 N C -0.627 175.104 175.510 0.368 0.000 1.040 2212 N CA -0.598 52.557 53.050 0.174 0.000 0.956 2212 N CB 1.554 40.111 38.487 0.118 0.000 1.108 2212 N HN 0.637 nan 8.380 nan 0.000 0.481 2213 R N 1.715 122.399 120.500 0.307 0.000 2.522 2213 R HA 0.227 4.567 4.340 -0.000 0.000 0.284 2213 R C 0.560 176.969 176.300 0.181 0.000 1.032 2213 R CA 0.703 56.989 56.100 0.309 0.000 1.049 2213 R CB -0.466 29.857 30.300 0.038 0.000 0.956 2213 R HN 0.801 nan 8.270 nan 0.000 0.422 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