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 2z8a_1_B DATA FIRST_RESID 2001 DATA SEQUENCE PSVYDAAAQL TADVKKDLRD SWKVWGSDKK GNGVALMTTL FADNQETIGY DATA SEQUENCE FKRLGDVSQG MANDKLRGHS ITLMYALQNF IDQLDNPDDL VCVVEKFAVN DATA SEQUENCE HITRKISAAE FGKINGPIKK VLASKNFGDK YANAWAKLVA VVQAAL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2001 P C 0.000 177.303 177.300 0.005 0.000 1.155 2001 P CA 0.000 63.102 63.100 0.003 0.000 0.800 2001 P CB 0.000 31.698 31.700 -0.004 0.000 0.726 2002 S N -0.835 114.876 115.700 0.018 0.000 2.722 2002 S HA 0.509 4.975 4.470 -0.005 0.000 0.292 2002 S C 1.094 175.705 174.600 0.018 0.000 1.135 2002 S CA -0.246 57.970 58.200 0.027 0.000 1.003 2002 S CB 1.209 64.444 63.200 0.058 0.000 1.067 2002 S HN 0.185 nan 8.310 nan 0.000 0.546 2003 V N 0.716 120.639 119.914 0.016 0.000 2.343 2003 V HA -0.154 3.963 4.120 -0.005 0.000 0.247 2003 V C 2.049 178.146 176.094 0.004 0.000 1.051 2003 V CA 2.180 64.474 62.300 -0.011 0.000 1.036 2003 V CB -1.455 30.357 31.823 -0.018 0.000 0.654 2003 V HN 0.920 nan 8.190 nan 0.000 0.451 2004 Y N 1.490 121.758 120.300 -0.053 0.000 2.165 2004 Y HA -0.265 4.282 4.550 -0.005 0.000 0.286 2004 Y C 2.385 178.256 175.900 -0.048 0.000 1.155 2004 Y CA 2.025 60.096 58.100 -0.049 0.000 1.164 2004 Y CB -0.330 38.107 38.460 -0.038 0.000 0.978 2004 Y HN 0.314 nan 8.280 nan 0.000 0.513 2005 D N 0.144 120.572 120.400 0.046 0.000 2.106 2005 D HA -0.241 4.396 4.640 -0.005 0.000 0.191 2005 D C 2.316 178.545 176.300 -0.117 0.000 0.997 2005 D CA 1.707 55.689 54.000 -0.030 0.000 0.834 2005 D CB -0.722 40.088 40.800 0.017 0.000 0.956 2005 D HN 0.486 nan 8.370 nan 0.000 0.448 2006 A N 0.968 123.728 122.820 -0.099 0.000 1.902 2006 A HA -0.074 4.243 4.320 -0.005 0.000 0.217 2006 A C 2.316 179.798 177.584 -0.169 0.000 1.181 2006 A CA 2.451 54.419 52.037 -0.115 0.000 0.623 2006 A CB -0.710 18.232 19.000 -0.097 0.000 0.818 2006 A HN 0.256 nan 8.150 nan 0.000 0.443 2007 A N -0.315 122.373 122.820 -0.221 0.000 1.898 2007 A HA 0.231 4.548 4.320 -0.005 0.000 0.216 2007 A C 2.441 179.839 177.584 -0.310 0.000 1.181 2007 A CA 1.843 53.722 52.037 -0.263 0.000 0.620 2007 A CB -0.897 17.940 19.000 -0.272 0.000 0.819 2007 A HN 1.069 nan 8.150 nan 0.000 0.442 2008 A N -0.012 122.550 122.820 -0.430 0.000 2.067 2008 A HA -0.108 4.208 4.320 -0.005 0.000 0.219 2008 A C 2.082 179.538 177.584 -0.213 0.000 1.158 2008 A CA 1.600 53.402 52.037 -0.392 0.000 0.661 2008 A CB -0.495 18.200 19.000 -0.508 0.000 0.801 2008 A HN 0.773 nan 8.150 nan 0.000 0.452 2009 Q N -0.283 119.411 119.800 -0.176 0.000 2.389 2009 Q HA 0.175 4.512 4.340 -0.005 0.000 0.204 2009 Q C 0.133 176.065 176.000 -0.113 0.000 0.944 2009 Q CA 0.137 55.869 55.803 -0.119 0.000 0.908 2009 Q CB -0.523 28.157 28.738 -0.097 0.000 1.002 2009 Q HN 0.522 nan 8.270 nan 0.000 0.493 2010 L N 3.569 124.711 121.223 -0.134 0.000 2.562 2010 L HA 0.111 4.448 4.340 -0.005 0.000 0.271 2010 L C 0.480 177.286 176.870 -0.107 0.000 1.167 2010 L CA -0.110 54.653 54.840 -0.127 0.000 0.917 2010 L CB 0.080 42.048 42.059 -0.152 0.000 1.187 2010 L HN 0.293 nan 8.230 nan 0.000 0.482 2011 T N -0.205 114.295 114.554 -0.091 0.000 2.862 2011 T HA 0.467 4.814 4.350 -0.005 0.000 0.276 2011 T C 1.251 175.911 174.700 -0.066 0.000 0.974 2011 T CA -0.237 61.819 62.100 -0.072 0.000 0.966 2011 T CB 1.683 70.515 68.868 -0.059 0.000 1.072 2011 T HN 0.542 nan 8.240 nan 0.000 0.538 2012 A N 0.648 123.438 122.820 -0.050 0.000 1.908 2012 A HA -0.116 4.201 4.320 -0.005 0.000 0.218 2012 A C 1.997 179.558 177.584 -0.038 0.000 1.181 2012 A CA 1.902 53.915 52.037 -0.039 0.000 0.627 2012 A CB -1.124 17.860 19.000 -0.026 0.000 0.818 2012 A HN 0.896 nan 8.150 nan 0.000 0.445 2013 D N -0.414 119.961 120.400 -0.041 0.000 2.117 2013 D HA -0.084 4.553 4.640 -0.005 0.000 0.198 2013 D C 2.099 178.363 176.300 -0.060 0.000 0.982 2013 D CA 1.388 55.363 54.000 -0.042 0.000 0.828 2013 D CB -0.495 40.278 40.800 -0.044 0.000 0.967 2013 D HN 0.216 nan 8.370 nan 0.000 0.464 2014 V N 1.261 121.127 119.914 -0.079 0.000 2.343 2014 V HA -0.237 3.880 4.120 -0.005 0.000 0.247 2014 V C 2.324 178.348 176.094 -0.117 0.000 1.051 2014 V CA 1.581 63.817 62.300 -0.108 0.000 1.036 2014 V CB -0.329 31.424 31.823 -0.117 0.000 0.654 2014 V HN 0.186 nan 8.190 nan 0.000 0.451 2015 K N 0.088 120.428 120.400 -0.101 0.000 2.097 2015 K HA -0.231 4.086 4.320 -0.005 0.000 0.206 2015 K C 2.229 178.800 176.600 -0.049 0.000 1.049 2015 K CA 1.491 57.719 56.287 -0.099 0.000 0.933 2015 K CB -0.212 32.239 32.500 -0.081 0.000 0.717 2015 K HN 0.243 nan 8.250 nan 0.000 0.442 2016 K N 1.794 122.185 120.400 -0.016 0.000 2.057 2016 K HA -0.164 4.153 4.320 -0.005 0.000 0.207 2016 K C 1.431 178.085 176.600 0.091 0.000 1.049 2016 K CA 1.870 58.178 56.287 0.036 0.000 0.931 2016 K CB -0.217 32.304 32.500 0.036 0.000 0.714 2016 K HN 0.023 nan 8.250 nan 0.000 0.440 2017 D N 0.224 120.662 120.400 0.063 0.000 2.144 2017 D HA -0.112 4.525 4.640 -0.005 0.000 0.200 2017 D C 1.974 178.420 176.300 0.242 0.000 0.978 2017 D CA 1.052 55.156 54.000 0.173 0.000 0.833 2017 D CB -0.104 40.636 40.800 -0.100 0.000 0.961 2017 D HN 0.207 nan 8.370 nan 0.000 0.470 2018 L N 0.421 121.645 121.223 0.001 0.000 2.012 2018 L HA -0.157 4.180 4.340 -0.005 0.000 0.210 2018 L C 2.649 179.579 176.870 0.100 0.000 1.073 2018 L CA 1.258 56.010 54.840 -0.148 0.000 0.748 2018 L CB -0.240 41.544 42.059 -0.457 0.000 0.891 2018 L HN -0.059 nan 8.230 nan 0.000 0.431 2019 R N -0.306 120.244 120.500 0.083 0.000 2.075 2019 R HA -0.142 4.195 4.340 -0.005 0.000 0.232 2019 R C 1.962 178.380 176.300 0.196 0.000 1.126 2019 R CA 1.443 57.632 56.100 0.149 0.000 0.963 2019 R CB -0.330 30.025 30.300 0.092 0.000 0.858 2019 R HN 0.344 nan 8.270 nan 0.000 0.435 2020 D N 0.059 120.576 120.400 0.195 0.000 2.117 2020 D HA -0.123 4.513 4.640 -0.005 0.000 0.197 2020 D C 2.066 178.411 176.300 0.076 0.000 0.987 2020 D CA 1.871 55.988 54.000 0.196 0.000 0.829 2020 D CB -0.196 40.783 40.800 0.298 0.000 0.961 2020 D HN 0.210 nan 8.370 nan 0.000 0.460 2021 S N -0.471 115.203 115.700 -0.044 0.000 2.387 2021 S HA -0.135 4.332 4.470 -0.005 0.000 0.226 2021 S C 2.065 176.664 174.600 -0.000 0.000 1.026 2021 S CA 0.299 58.121 58.200 -0.630 0.000 0.972 2021 S CB -0.962 61.958 63.200 -0.465 0.000 0.814 2021 S HN 0.504 nan 8.310 nan 0.000 0.477 2022 W N 2.727 124.077 121.300 0.084 0.000 2.374 2022 W HA -0.039 4.617 4.660 -0.007 0.000 0.288 2022 W C 1.711 178.144 176.519 -0.143 0.000 1.218 2022 W CA 1.172 58.468 57.345 -0.082 0.000 1.245 2022 W CB -0.134 29.351 29.460 0.040 0.000 1.126 2022 W HN 0.336 nan 8.180 nan 0.000 0.545 2023 K N -0.121 120.252 120.400 -0.045 0.000 2.160 2023 K HA -0.205 4.112 4.320 -0.005 0.000 0.206 2023 K C 1.689 178.176 176.600 -0.188 0.000 1.047 2023 K CA 1.763 57.977 56.287 -0.122 0.000 0.930 2023 K CB -0.242 32.268 32.500 0.017 0.000 0.720 2023 K HN 0.102 nan 8.250 nan 0.000 0.450 2024 V N 0.304 120.150 119.914 -0.112 0.000 2.403 2024 V HA -0.115 4.002 4.120 -0.005 0.000 0.239 2024 V C 1.850 177.870 176.094 -0.123 0.000 1.041 2024 V CA 1.176 63.461 62.300 -0.026 0.000 1.051 2024 V CB -0.452 31.525 31.823 0.258 0.000 0.704 2024 V HN 0.559 nan 8.190 nan 0.000 0.472 2025 W N 1.375 122.488 121.300 -0.311 0.000 3.180 2025 W HA 0.288 4.950 4.660 0.002 0.000 0.254 2025 W C 1.308 177.442 176.519 -0.642 0.000 1.318 2025 W CA 0.658 57.795 57.345 -0.347 0.000 1.608 2025 W CB -0.446 28.853 29.460 -0.268 0.000 1.124 2025 W HN 0.294 nan 8.180 nan 0.000 0.694 2026 G N 1.232 109.074 108.800 -1.597 0.000 3.088 2026 G HA2 -0.085 3.872 3.960 -0.005 0.000 0.217 2026 G HA3 -0.085 3.872 3.960 -0.005 0.000 0.217 2026 G C 1.515 175.698 174.900 -1.195 0.000 1.159 2026 G CA 0.713 44.376 45.100 -2.394 0.000 0.760 2026 G HN 0.281 nan 8.290 nan 0.000 0.550 2027 S N -0.364 114.906 115.700 -0.717 0.000 2.414 2027 S HA -0.028 4.439 4.470 -0.005 0.000 0.227 2027 S C 0.785 175.207 174.600 -0.297 0.000 1.022 2027 S CA 0.727 58.676 58.200 -0.417 0.000 0.958 2027 S CB 0.185 63.228 63.200 -0.263 0.000 0.797 2027 S HN 0.142 nan 8.310 nan 0.000 0.493 2028 D N 1.015 121.250 120.400 -0.275 0.000 2.479 2028 D HA 0.373 5.009 4.640 -0.005 0.000 0.247 2028 D C 0.576 176.760 176.300 -0.193 0.000 1.119 2028 D CA -0.373 53.520 54.000 -0.177 0.000 0.922 2028 D CB 0.841 41.576 40.800 -0.107 0.000 1.014 2028 D HN 0.183 nan 8.370 nan 0.000 0.510 2029 K N 1.879 122.151 120.400 -0.213 0.000 2.062 2029 K HA -0.101 4.216 4.320 -0.005 0.000 0.205 2029 K C 1.785 178.326 176.600 -0.098 0.000 1.051 2029 K CA 0.666 56.820 56.287 -0.221 0.000 0.941 2029 K CB 0.362 32.684 32.500 -0.298 0.000 0.719 2029 K HN 0.225 nan 8.250 nan 0.000 0.440 2030 K N 0.803 121.173 120.400 -0.050 0.000 2.002 2030 K HA -0.141 4.176 4.320 -0.005 0.000 0.209 2030 K C 2.154 178.747 176.600 -0.012 0.000 1.048 2030 K CA 1.822 58.103 56.287 -0.010 0.000 0.930 2030 K CB -0.367 32.136 32.500 0.005 0.000 0.714 2030 K HN 0.169 nan 8.250 nan 0.000 0.438 2031 G N 0.649 109.434 108.800 -0.024 0.000 2.404 2031 G HA2 -0.225 3.732 3.960 -0.005 0.000 0.215 2031 G HA3 -0.225 3.732 3.960 -0.005 0.000 0.215 2031 G C 1.305 176.201 174.900 -0.007 0.000 1.174 2031 G CA 0.783 45.874 45.100 -0.015 0.000 0.780 2031 G HN 0.317 nan 8.290 nan 0.000 0.537 2032 N N 0.968 119.662 118.700 -0.009 0.000 2.376 2032 N HA -0.017 4.720 4.740 -0.005 0.000 0.177 2032 N C 2.302 177.855 175.510 0.072 0.000 1.024 2032 N CA 0.997 54.075 53.050 0.047 0.000 0.893 2032 N CB -0.510 38.041 38.487 0.107 0.000 0.980 2032 N HN 0.302 nan 8.380 nan 0.000 0.439 2033 G N 0.840 109.655 108.800 0.025 0.000 2.421 2033 G HA2 -0.163 3.794 3.960 -0.005 0.000 0.216 2033 G HA3 -0.163 3.794 3.960 -0.005 0.000 0.216 2033 G C 1.643 176.554 174.900 0.018 0.000 1.171 2033 G CA 0.635 45.751 45.100 0.027 0.000 0.775 2033 G HN 0.170 nan 8.290 nan 0.000 0.543 2034 V N 1.530 121.455 119.914 0.018 0.000 2.427 2034 V HA -0.092 4.025 4.120 -0.005 0.000 0.248 2034 V C 3.313 179.403 176.094 -0.007 0.000 1.051 2034 V CA 1.868 64.181 62.300 0.021 0.000 1.048 2034 V CB -0.732 31.110 31.823 0.031 0.000 0.666 2034 V HN 0.472 nan 8.190 nan 0.000 0.456 2035 A N -0.100 122.713 122.820 -0.012 0.000 1.908 2035 A HA -0.221 4.096 4.320 -0.005 0.000 0.218 2035 A C 2.174 179.713 177.584 -0.075 0.000 1.181 2035 A CA 2.152 54.168 52.037 -0.035 0.000 0.627 2035 A CB -0.581 18.400 19.000 -0.032 0.000 0.818 2035 A HN 0.456 nan 8.150 nan 0.000 0.445 2036 L N -0.913 120.270 121.223 -0.067 0.000 2.017 2036 L HA -0.176 4.160 4.340 -0.005 0.000 0.208 2036 L C 2.425 179.169 176.870 -0.209 0.000 1.073 2036 L CA 2.081 56.848 54.840 -0.121 0.000 0.745 2036 L CB -0.418 41.618 42.059 -0.039 0.000 0.894 2036 L HN 0.306 nan 8.230 nan 0.000 0.432 2037 M N -1.331 118.141 119.600 -0.214 0.000 2.132 2037 M HA -0.147 4.330 4.480 -0.005 0.000 0.263 2037 M C 2.247 178.224 176.300 -0.538 0.000 1.065 2037 M CA 1.949 56.972 55.300 -0.460 0.000 1.122 2037 M CB -1.729 30.710 32.600 -0.268 0.000 1.365 2037 M HN 0.259 nan 8.290 nan 0.000 0.411 2038 T N 0.644 115.091 114.554 -0.179 0.000 2.759 2038 T HA -0.118 4.228 4.350 -0.005 0.000 0.269 2038 T C 1.817 176.470 174.700 -0.079 0.000 1.042 2038 T CA 1.949 64.029 62.100 -0.033 0.000 1.140 2038 T CB -0.292 68.581 68.868 0.009 0.000 0.864 2038 T HN 0.420 nan 8.240 nan 0.000 0.455 2039 T N 2.206 116.676 114.554 -0.140 0.000 2.777 2039 T HA 0.006 4.353 4.350 -0.005 0.000 0.266 2039 T C 1.889 176.494 174.700 -0.158 0.000 1.040 2039 T CA 0.699 62.724 62.100 -0.125 0.000 1.141 2039 T CB -0.444 68.342 68.868 -0.136 0.000 0.868 2039 T HN 0.139 nan 8.240 nan 0.000 0.444 2040 L N 0.769 121.816 121.223 -0.293 0.000 2.013 2040 L HA -0.060 4.277 4.340 -0.005 0.000 0.212 2040 L C 1.798 178.554 176.870 -0.190 0.000 1.073 2040 L CA 1.893 56.541 54.840 -0.321 0.000 0.753 2040 L CB -0.808 40.924 42.059 -0.546 0.000 0.890 2040 L HN 0.155 nan 8.230 nan 0.000 0.432 2041 F N -0.361 119.548 119.950 -0.068 0.000 2.407 2041 F HA 0.087 4.610 4.527 -0.007 0.000 0.299 2041 F C 2.432 178.216 175.800 -0.027 0.000 1.097 2041 F CA 0.546 58.518 58.000 -0.047 0.000 1.422 2041 F CB -1.520 37.436 39.000 -0.073 0.000 1.067 2041 F HN 0.195 nan 8.300 nan 0.000 0.539 2042 A N -0.309 122.578 122.820 0.111 0.000 1.930 2042 A HA -0.083 4.234 4.320 -0.005 0.000 0.215 2042 A C 1.771 179.379 177.584 0.040 0.000 1.176 2042 A CA 1.741 53.815 52.037 0.061 0.000 0.632 2042 A CB -0.427 18.587 19.000 0.023 0.000 0.819 2042 A HN 0.202 nan 8.150 nan 0.000 0.445 2043 D N -0.919 119.494 120.400 0.022 0.000 2.388 2043 D HA 0.068 4.705 4.640 -0.005 0.000 0.208 2043 D C -0.286 176.033 176.300 0.032 0.000 1.035 2043 D CA 0.495 54.502 54.000 0.013 0.000 0.875 2043 D CB -0.064 40.727 40.800 -0.015 0.000 0.984 2043 D HN 0.429 nan 8.370 nan 0.000 0.508 2044 N N 0.506 119.241 118.700 0.058 0.000 2.757 2044 N HA 0.128 4.865 4.740 -0.005 0.000 0.296 2044 N C 0.431 176.030 175.510 0.148 0.000 1.874 2044 N CA -0.038 53.066 53.050 0.090 0.000 0.885 2044 N CB 1.155 39.693 38.487 0.085 0.000 1.242 2044 N HN -0.196 nan 8.380 nan 0.000 0.488 2045 Q N 0.539 120.407 119.800 0.115 0.000 2.291 2045 Q HA -0.186 4.150 4.340 -0.005 0.000 0.206 2045 Q C 1.810 177.870 176.000 0.100 0.000 0.976 2045 Q CA 0.947 56.818 55.803 0.113 0.000 0.875 2045 Q CB 0.057 28.832 28.738 0.062 0.000 0.927 2045 Q HN 0.555 nan 8.270 nan 0.000 0.450 2046 E N 0.286 120.542 120.200 0.092 0.000 2.338 2046 E HA -0.162 4.185 4.350 -0.005 0.000 0.197 2046 E C 1.266 177.917 176.600 0.085 0.000 1.007 2046 E CA 1.653 58.090 56.400 0.062 0.000 0.849 2046 E CB -0.327 29.408 29.700 0.059 0.000 0.774 2046 E HN 0.460 nan 8.360 nan 0.000 0.506 2047 T N -1.674 113.014 114.554 0.224 0.000 3.081 2047 T HA 0.185 4.531 4.350 -0.005 0.000 0.255 2047 T C 2.055 177.030 174.700 0.457 0.000 1.113 2047 T CA 0.011 62.360 62.100 0.415 0.000 1.082 2047 T CB -0.388 68.834 68.868 0.589 0.000 0.939 2047 T HN 0.101 nan 8.240 nan 0.000 0.506 2048 I N 1.932 122.642 120.570 0.233 0.000 2.208 2048 I HA -0.037 4.130 4.170 -0.005 0.000 0.245 2048 I C 2.953 179.102 176.117 0.052 0.000 1.097 2048 I CA 1.391 62.700 61.300 0.015 0.000 1.363 2048 I CB -0.718 37.184 38.000 -0.164 0.000 1.051 2048 I HN 0.443 nan 8.210 nan 0.000 0.413 2049 G N -0.134 108.650 108.800 -0.026 0.000 2.462 2049 G HA2 -0.269 3.688 3.960 -0.005 0.000 0.220 2049 G HA3 -0.269 3.688 3.960 -0.005 0.000 0.220 2049 G C 1.381 176.251 174.900 -0.051 0.000 1.121 2049 G CA 0.512 45.562 45.100 -0.083 0.000 0.758 2049 G HN 0.296 nan 8.290 nan 0.000 0.559 2050 Y N -0.438 119.871 120.300 0.015 0.000 2.403 2050 Y HA 0.084 4.631 4.550 -0.007 0.000 0.291 2050 Y C 1.421 177.121 175.900 -0.332 0.000 1.143 2050 Y CA 0.186 58.178 58.100 -0.180 0.000 1.257 2050 Y CB -0.237 38.039 38.460 -0.306 0.000 0.984 2050 Y HN 0.222 nan 8.280 nan 0.000 0.550 2051 F N 0.098 120.119 119.950 0.118 0.000 2.668 2051 F HA 0.171 4.695 4.527 -0.004 0.000 0.297 2051 F C 1.693 177.466 175.800 -0.044 0.000 1.124 2051 F CA -0.578 57.437 58.000 0.025 0.000 1.353 2051 F CB -0.275 38.730 39.000 0.008 0.000 0.992 2051 F HN -0.001 nan 8.300 nan 0.000 0.524 2052 K N 0.480 120.920 120.400 0.067 0.000 2.152 2052 K HA -0.230 4.086 4.320 -0.005 0.000 0.206 2052 K C 2.081 178.697 176.600 0.028 0.000 1.048 2052 K CA 1.368 57.669 56.287 0.024 0.000 0.933 2052 K CB -0.331 32.170 32.500 0.003 0.000 0.721 2052 K HN 0.250 nan 8.250 nan 0.000 0.447 2053 R N 1.338 121.860 120.500 0.037 0.000 2.159 2053 R HA -0.056 4.281 4.340 -0.005 0.000 0.237 2053 R C 1.875 178.203 176.300 0.047 0.000 1.131 2053 R CA 1.167 57.289 56.100 0.037 0.000 0.982 2053 R CB -0.228 30.096 30.300 0.039 0.000 0.868 2053 R HN 0.332 nan 8.270 nan 0.000 0.453 2054 L N -0.094 121.166 121.223 0.062 0.000 2.552 2054 L HA 0.134 4.471 4.340 -0.005 0.000 0.227 2054 L C 1.408 178.295 176.870 0.029 0.000 1.146 2054 L CA 0.422 55.296 54.840 0.058 0.000 0.858 2054 L CB -0.467 41.633 42.059 0.067 0.000 0.969 2054 L HN 0.540 nan 8.230 nan 0.000 0.451 2055 G N 0.857 109.665 108.800 0.013 0.000 2.498 2055 G HA2 -0.332 3.625 3.960 -0.005 0.000 0.251 2055 G HA3 -0.332 3.625 3.960 -0.005 0.000 0.251 2055 G C -0.339 174.543 174.900 -0.031 0.000 1.170 2055 G CA 0.068 45.166 45.100 -0.004 0.000 0.944 2055 G HN 0.299 nan 8.290 nan 0.000 0.567 2056 D N 1.351 121.733 120.400 -0.030 0.000 2.393 2056 D HA 0.387 5.024 4.640 -0.005 0.000 0.232 2056 D C 1.838 178.102 176.300 -0.060 0.000 1.192 2056 D CA 0.406 54.375 54.000 -0.050 0.000 0.882 2056 D CB 0.809 41.590 40.800 -0.031 0.000 1.038 2056 D HN 1.138 nan 8.370 nan 0.000 0.499 2057 V N 1.972 121.808 119.914 -0.130 0.000 3.510 2057 V HA -0.040 4.076 4.120 -0.005 0.000 0.270 2057 V C 1.659 177.726 176.094 -0.046 0.000 1.201 2057 V CA 1.128 63.353 62.300 -0.125 0.000 1.166 2057 V CB -0.819 30.759 31.823 -0.410 0.000 0.825 2057 V HN 0.488 nan 8.190 nan 0.000 0.484 2058 S N -0.669 115.001 115.700 -0.050 0.000 2.562 2058 S HA -0.019 4.448 4.470 -0.005 0.000 0.221 2058 S C 1.669 176.274 174.600 0.008 0.000 0.975 2058 S CA 0.321 58.516 58.200 -0.007 0.000 0.918 2058 S CB -0.280 62.909 63.200 -0.018 0.000 0.772 2058 S HN 0.577 nan 8.310 nan 0.000 0.531 2059 Q N 1.149 120.953 119.800 0.006 0.000 2.451 2059 Q HA 0.269 4.606 4.340 -0.005 0.000 0.206 2059 Q C 1.683 177.697 176.000 0.024 0.000 0.947 2059 Q CA 0.615 56.425 55.803 0.012 0.000 0.937 2059 Q CB -0.655 28.088 28.738 0.009 0.000 1.025 2059 Q HN 0.680 nan 8.270 nan 0.000 0.511 2060 G N 1.585 110.407 108.800 0.037 0.000 2.611 2060 G HA2 -0.451 3.506 3.960 -0.005 0.000 0.301 2060 G HA3 -0.451 3.506 3.960 -0.005 0.000 0.301 2060 G C 0.881 175.806 174.900 0.041 0.000 1.233 2060 G CA 0.714 45.840 45.100 0.044 0.000 0.993 2060 G HN 0.369 nan 8.290 nan 0.000 0.553 2061 M N 1.373 120.992 119.600 0.032 0.000 2.267 2061 M HA 0.182 4.658 4.480 -0.005 0.000 0.263 2061 M C 2.720 179.038 176.300 0.030 0.000 1.063 2061 M CA 2.732 58.050 55.300 0.030 0.000 1.090 2061 M CB -0.817 31.795 32.600 0.021 0.000 1.392 2061 M HN 1.209 nan 8.290 nan 0.000 0.422 2062 A N -0.341 122.494 122.820 0.025 0.000 2.014 2062 A HA -0.054 4.263 4.320 -0.005 0.000 0.218 2062 A C 1.253 178.853 177.584 0.026 0.000 1.163 2062 A CA 0.839 52.889 52.037 0.022 0.000 0.652 2062 A CB -0.846 18.164 19.000 0.016 0.000 0.808 2062 A HN 0.570 nan 8.150 nan 0.000 0.449 2063 N N 1.399 120.118 118.700 0.032 0.000 2.399 2063 N HA -0.008 4.729 4.740 -0.005 0.000 0.259 2063 N C 0.300 175.838 175.510 0.048 0.000 1.160 2063 N CA 0.345 53.417 53.050 0.036 0.000 0.946 2063 N CB 0.582 39.090 38.487 0.036 0.000 1.156 2063 N HN 0.465 nan 8.380 nan 0.000 0.489 2064 D N 4.005 124.431 120.400 0.044 0.000 2.144 2064 D HA -0.200 4.437 4.640 -0.005 0.000 0.199 2064 D C 0.786 177.127 176.300 0.069 0.000 0.984 2064 D CA 1.343 55.373 54.000 0.051 0.000 0.834 2064 D CB 0.147 40.972 40.800 0.041 0.000 0.955 2064 D HN 0.493 nan 8.370 nan 0.000 0.465 2065 K N -0.255 120.188 120.400 0.071 0.000 2.057 2065 K HA -0.044 4.272 4.320 -0.005 0.000 0.206 2065 K C 2.235 178.916 176.600 0.134 0.000 1.050 2065 K CA 0.436 56.779 56.287 0.094 0.000 0.935 2065 K CB -0.147 32.400 32.500 0.078 0.000 0.715 2065 K HN 0.039 nan 8.250 nan 0.000 0.439 2066 L N 1.559 122.852 121.223 0.116 0.000 2.046 2066 L HA -0.143 4.193 4.340 -0.005 0.000 0.208 2066 L C 2.296 179.269 176.870 0.172 0.000 1.077 2066 L CA 1.628 56.558 54.840 0.151 0.000 0.747 2066 L CB -0.338 41.789 42.059 0.113 0.000 0.896 2066 L HN 0.016 nan 8.230 nan 0.000 0.432 2067 R N -0.844 119.727 120.500 0.118 0.000 2.081 2067 R HA -0.115 4.222 4.340 -0.005 0.000 0.235 2067 R C 2.183 178.548 176.300 0.109 0.000 1.131 2067 R CA 1.397 57.556 56.100 0.098 0.000 0.960 2067 R CB -0.756 29.585 30.300 0.069 0.000 0.856 2067 R HN 0.554 nan 8.270 nan 0.000 0.436 2068 G N -0.821 108.050 108.800 0.118 0.000 2.402 2068 G HA2 -0.338 3.619 3.960 -0.005 0.000 0.216 2068 G HA3 -0.338 3.619 3.960 -0.005 0.000 0.216 2068 G C 1.208 176.193 174.900 0.141 0.000 1.162 2068 G CA 1.242 46.411 45.100 0.115 0.000 0.777 2068 G HN 0.519 nan 8.290 nan 0.000 0.539 2069 H N 1.030 120.161 119.070 0.102 0.000 2.319 2069 H HA -0.055 4.497 4.556 -0.006 0.000 0.299 2069 H C 2.687 178.082 175.328 0.112 0.000 1.092 2069 H CA 2.237 58.361 56.048 0.126 0.000 1.302 2069 H CB -0.130 29.727 29.762 0.160 0.000 1.373 2069 H HN 0.284 nan 8.280 nan 0.000 0.497 2070 S N -0.169 115.565 115.700 0.057 0.000 2.368 2070 S HA -0.071 4.395 4.470 -0.005 0.000 0.224 2070 S C 2.300 176.878 174.600 -0.036 0.000 1.029 2070 S CA 1.197 59.388 58.200 -0.015 0.000 0.988 2070 S CB -0.189 63.059 63.200 0.081 0.000 0.838 2070 S HN 0.396 nan 8.310 nan 0.000 0.462 2071 I N 1.492 122.079 120.570 0.029 0.000 2.163 2071 I HA -0.202 3.965 4.170 -0.005 0.000 0.243 2071 I C 2.468 178.671 176.117 0.143 0.000 1.085 2071 I CA 1.197 62.544 61.300 0.080 0.000 1.347 2071 I CB -0.756 37.324 38.000 0.133 0.000 1.044 2071 I HN 0.263 nan 8.210 nan 0.000 0.408 2072 T N 1.177 115.786 114.554 0.092 0.000 2.821 2072 T HA -0.154 4.193 4.350 -0.005 0.000 0.267 2072 T C 1.948 176.650 174.700 0.004 0.000 1.046 2072 T CA 1.083 63.247 62.100 0.108 0.000 1.139 2072 T CB -0.325 68.580 68.868 0.061 0.000 0.871 2072 T HN 0.306 nan 8.240 nan 0.000 0.454 2073 L N 0.574 121.706 121.223 -0.152 0.000 2.042 2073 L HA -0.115 4.222 4.340 -0.005 0.000 0.210 2073 L C 2.272 179.038 176.870 -0.174 0.000 1.076 2073 L CA 1.450 56.167 54.840 -0.205 0.000 0.749 2073 L CB -0.340 41.567 42.059 -0.252 0.000 0.893 2073 L HN 0.188 nan 8.230 nan 0.000 0.432 2074 M N -1.547 117.987 119.600 -0.111 0.000 2.296 2074 M HA -0.188 4.289 4.480 -0.005 0.000 0.265 2074 M C 2.129 178.320 176.300 -0.181 0.000 1.064 2074 M CA 1.560 56.796 55.300 -0.108 0.000 1.109 2074 M CB -1.042 31.468 32.600 -0.150 0.000 1.396 2074 M HN 0.309 nan 8.290 nan 0.000 0.430 2075 Y N 0.241 120.499 120.300 -0.069 0.000 2.457 2075 Y HA 0.032 4.579 4.550 -0.004 0.000 0.292 2075 Y C 2.529 178.297 175.900 -0.220 0.000 1.125 2075 Y CA 1.007 59.065 58.100 -0.072 0.000 1.254 2075 Y CB -0.719 37.726 38.460 -0.024 0.000 1.012 2075 Y HN 0.249 nan 8.280 nan 0.000 0.555 2076 A N 0.193 122.834 122.820 -0.297 0.000 1.877 2076 A HA -0.154 4.162 4.320 -0.005 0.000 0.216 2076 A C 2.176 179.112 177.584 -1.080 0.000 1.186 2076 A CA 1.515 53.029 52.037 -0.871 0.000 0.620 2076 A CB -0.989 17.158 19.000 -1.421 0.000 0.822 2076 A HN 0.456 nan 8.150 nan 0.000 0.443 2077 L N -1.115 119.657 121.223 -0.752 0.000 2.046 2077 L HA -0.232 4.105 4.340 -0.005 0.000 0.208 2077 L C 2.853 179.247 176.870 -0.793 0.000 1.077 2077 L CA 1.707 56.108 54.840 -0.733 0.000 0.747 2077 L CB -0.585 41.057 42.059 -0.694 0.000 0.896 2077 L HN 0.487 nan 8.230 nan 0.000 0.432 2078 Q N 0.866 120.351 119.800 -0.525 0.000 2.077 2078 Q HA -0.262 4.075 4.340 -0.005 0.000 0.206 2078 Q C 1.993 177.896 176.000 -0.162 0.000 0.989 2078 Q CA 2.123 57.789 55.803 -0.229 0.000 0.853 2078 Q CB -0.315 28.472 28.738 0.081 0.000 0.907 2078 Q HN 0.356 nan 8.270 nan 0.000 0.418 2079 N N -0.615 118.001 118.700 -0.139 0.000 2.043 2079 N HA -0.165 4.572 4.740 -0.005 0.000 0.193 2079 N C 1.411 176.951 175.510 0.051 0.000 1.037 2079 N CA 1.693 54.730 53.050 -0.020 0.000 0.851 2079 N CB -0.441 38.054 38.487 0.015 0.000 1.027 2079 N HN 0.260 nan 8.380 nan 0.000 0.422 2080 F N 1.318 121.203 119.950 -0.108 0.000 2.095 2080 F HA -0.112 4.411 4.527 -0.006 0.000 0.298 2080 F C 2.395 178.073 175.800 -0.202 0.000 1.104 2080 F CA 0.393 58.311 58.000 -0.137 0.000 1.232 2080 F CB -0.981 37.917 39.000 -0.170 0.000 0.987 2080 F HN 0.059 nan 8.300 nan 0.000 0.475 2081 I N 0.221 120.710 120.570 -0.135 0.000 2.208 2081 I HA -0.257 3.909 4.170 -0.005 0.000 0.245 2081 I C 1.856 177.921 176.117 -0.087 0.000 1.097 2081 I CA 1.518 62.687 61.300 -0.219 0.000 1.363 2081 I CB -1.205 36.520 38.000 -0.458 0.000 1.051 2081 I HN 0.100 nan 8.210 nan 0.000 0.413 2082 D N 0.355 120.732 120.400 -0.038 0.000 2.264 2082 D HA -0.125 4.511 4.640 -0.005 0.000 0.208 2082 D C 1.904 178.215 176.300 0.018 0.000 0.966 2082 D CA 0.724 54.731 54.000 0.011 0.000 0.864 2082 D CB -0.025 40.799 40.800 0.039 0.000 0.933 2082 D HN 0.349 nan 8.370 nan 0.000 0.499 2083 Q N -0.162 119.654 119.800 0.027 0.000 2.319 2083 Q HA 0.177 4.514 4.340 -0.005 0.000 0.202 2083 Q C 2.193 178.186 176.000 -0.012 0.000 0.896 2083 Q CA -0.131 55.689 55.803 0.028 0.000 0.942 2083 Q CB 0.238 29.015 28.738 0.066 0.000 1.083 2083 Q HN 0.365 nan 8.270 nan 0.000 0.510 2084 L N 0.554 121.754 121.223 -0.039 0.000 2.127 2084 L HA -0.205 4.132 4.340 -0.005 0.000 0.211 2084 L C 1.189 178.020 176.870 -0.064 0.000 1.089 2084 L CA 1.166 55.961 54.840 -0.075 0.000 0.757 2084 L CB -0.138 41.863 42.059 -0.097 0.000 0.899 2084 L HN 0.087 nan 8.230 nan 0.000 0.434 2085 D N -0.794 119.583 120.400 -0.038 0.000 2.347 2085 D HA -0.042 4.595 4.640 -0.005 0.000 0.213 2085 D C 0.615 176.901 176.300 -0.023 0.000 0.985 2085 D CA 0.603 54.584 54.000 -0.031 0.000 0.879 2085 D CB -0.051 40.740 40.800 -0.015 0.000 0.919 2085 D HN 0.116 nan 8.370 nan 0.000 0.526 2086 N N 0.293 118.983 118.700 -0.016 0.000 2.682 2086 N HA 0.145 4.882 4.740 -0.005 0.000 0.252 2086 N C -2.185 173.325 175.510 -0.000 0.000 1.081 2086 N CA -1.857 51.195 53.050 0.004 0.000 0.844 2086 N CB 1.890 40.389 38.487 0.020 0.000 1.167 2086 N HN -0.262 nan 8.380 nan 0.000 0.523 2087 P HA -0.118 nan 4.420 nan 0.000 0.217 2087 P C 0.664 178.010 177.300 0.077 0.000 1.148 2087 P CA 1.103 64.159 63.100 -0.074 0.000 0.828 2087 P CB 0.492 32.021 31.700 -0.285 0.000 0.783 2088 D N -0.532 119.970 120.400 0.171 0.000 2.104 2088 D HA -0.165 4.471 4.640 -0.005 0.000 0.194 2088 D C 1.438 177.788 176.300 0.084 0.000 0.994 2088 D CA 1.274 55.367 54.000 0.156 0.000 0.830 2088 D CB -0.620 40.242 40.800 0.104 0.000 0.959 2088 D HN 0.201 nan 8.370 nan 0.000 0.452 2089 D N 0.188 120.624 120.400 0.060 0.000 2.123 2089 D HA -0.082 4.555 4.640 -0.005 0.000 0.200 2089 D C 2.185 178.519 176.300 0.056 0.000 0.976 2089 D CA 0.121 54.153 54.000 0.052 0.000 0.831 2089 D CB -0.349 40.479 40.800 0.046 0.000 0.974 2089 D HN 0.100 nan 8.370 nan 0.000 0.469 2090 L N 0.745 121.985 121.223 0.030 0.000 2.017 2090 L HA -0.144 4.193 4.340 -0.005 0.000 0.208 2090 L C 2.191 179.052 176.870 -0.015 0.000 1.073 2090 L CA 1.339 56.179 54.840 0.000 0.000 0.745 2090 L CB -0.486 41.527 42.059 -0.076 0.000 0.894 2090 L HN -0.129 nan 8.230 nan 0.000 0.432 2091 V N -0.278 119.637 119.914 0.001 0.000 2.343 2091 V HA -0.361 3.756 4.120 -0.005 0.000 0.247 2091 V C 2.848 178.957 176.094 0.024 0.000 1.051 2091 V CA 1.786 64.091 62.300 0.008 0.000 1.036 2091 V CB -1.013 30.857 31.823 0.078 0.000 0.654 2091 V HN 0.865 nan 8.190 nan 0.000 0.451 2092 C N 0.353 119.678 119.300 0.042 0.000 2.450 2092 C HA 0.001 4.458 4.460 -0.005 0.000 0.279 2092 C C 2.610 177.630 174.990 0.051 0.000 1.335 2092 C CA 0.630 59.668 59.018 0.034 0.000 1.749 2092 C CB -1.430 26.326 27.740 0.027 0.000 1.963 2092 C HN 0.488 nan 8.230 nan 0.000 0.501 2093 V N 0.188 120.168 119.914 0.110 0.000 2.488 2093 V HA 0.009 4.126 4.120 -0.005 0.000 0.246 2093 V C 2.415 178.725 176.094 0.361 0.000 1.046 2093 V CA 1.800 64.227 62.300 0.212 0.000 1.053 2093 V CB -1.360 30.672 31.823 0.347 0.000 0.679 2093 V HN 0.388 nan 8.190 nan 0.000 0.458 2094 V N 0.714 120.757 119.914 0.216 0.000 2.332 2094 V HA -0.202 3.915 4.120 -0.005 0.000 0.248 2094 V C 2.985 179.140 176.094 0.103 0.000 1.055 2094 V CA 2.477 64.829 62.300 0.087 0.000 1.038 2094 V CB -0.762 30.929 31.823 -0.221 0.000 0.651 2094 V HN 0.581 nan 8.190 nan 0.000 0.450 2095 E N -0.123 120.102 120.200 0.042 0.000 2.110 2095 E HA -0.222 4.124 4.350 -0.005 0.000 0.193 2095 E C 2.275 178.886 176.600 0.019 0.000 0.988 2095 E CA 0.900 57.309 56.400 0.016 0.000 0.804 2095 E CB -0.281 29.419 29.700 -0.000 0.000 0.745 2095 E HN 0.444 nan 8.360 nan 0.000 0.458 2096 K N 0.639 121.032 120.400 -0.013 0.000 2.009 2096 K HA -0.152 4.164 4.320 -0.005 0.000 0.210 2096 K C 2.033 178.566 176.600 -0.111 0.000 1.049 2096 K CA 1.223 57.431 56.287 -0.131 0.000 0.929 2096 K CB -0.348 31.980 32.500 -0.286 0.000 0.714 2096 K HN 0.052 nan 8.250 nan 0.000 0.440 2097 F N 0.936 120.983 119.950 0.163 0.000 2.325 2097 F HA -0.017 4.508 4.527 -0.004 0.000 0.299 2097 F C 2.455 178.402 175.800 0.244 0.000 1.090 2097 F CA 0.875 59.016 58.000 0.236 0.000 1.392 2097 F CB -0.670 38.541 39.000 0.351 0.000 1.053 2097 F HN 0.130 nan 8.300 nan 0.000 0.521 2098 A N -0.033 122.933 122.820 0.243 0.000 1.908 2098 A HA -0.145 4.172 4.320 -0.005 0.000 0.218 2098 A C 2.397 180.053 177.584 0.120 0.000 1.181 2098 A CA 1.932 54.027 52.037 0.097 0.000 0.627 2098 A CB -1.228 17.759 19.000 -0.022 0.000 0.818 2098 A HN 0.165 nan 8.150 nan 0.000 0.445 2099 V N 0.766 120.727 119.914 0.078 0.000 2.332 2099 V HA -0.336 3.781 4.120 -0.005 0.000 0.248 2099 V C 2.147 178.271 176.094 0.049 0.000 1.055 2099 V CA 2.360 64.685 62.300 0.042 0.000 1.038 2099 V CB -1.232 30.594 31.823 0.005 0.000 0.651 2099 V HN 0.675 nan 8.190 nan 0.000 0.450 2100 N N -0.822 117.923 118.700 0.076 0.000 2.192 2100 N HA -0.207 4.530 4.740 -0.005 0.000 0.188 2100 N C 1.719 177.162 175.510 -0.112 0.000 1.013 2100 N CA 1.602 54.653 53.050 0.002 0.000 0.863 2100 N CB -0.184 38.335 38.487 0.054 0.000 0.990 2100 N HN 0.639 nan 8.380 nan 0.000 0.430 2101 H N -0.343 118.778 119.070 0.084 0.000 2.431 2101 H HA 0.204 4.757 4.556 -0.005 0.000 0.295 2101 H C 1.831 177.159 175.328 0.001 0.000 1.038 2101 H CA 0.444 56.526 56.048 0.058 0.000 1.360 2101 H CB 0.181 30.010 29.762 0.112 0.000 1.433 2101 H HN 0.105 nan 8.280 nan 0.000 0.536 2102 I N 0.631 121.261 120.570 0.099 0.000 2.264 2102 I HA -0.267 3.900 4.170 -0.005 0.000 0.248 2102 I C 2.237 178.364 176.117 0.016 0.000 1.111 2102 I CA 1.800 63.125 61.300 0.043 0.000 1.382 2102 I CB -0.307 37.709 38.000 0.028 0.000 1.060 2102 I HN 0.427 nan 8.210 nan 0.000 0.418 2103 T N -1.996 112.561 114.554 0.004 0.000 3.072 2103 T HA -0.083 4.264 4.350 -0.005 0.000 0.266 2103 T C 1.715 176.404 174.700 -0.019 0.000 1.127 2103 T CA 0.700 62.795 62.100 -0.008 0.000 1.107 2103 T CB -0.172 68.689 68.868 -0.013 0.000 0.910 2103 T HN 0.124 nan 8.240 nan 0.000 0.513 2104 R N 0.559 121.033 120.500 -0.043 0.000 2.393 2104 R HA 0.315 4.652 4.340 -0.005 0.000 0.244 2104 R C 0.182 176.437 176.300 -0.076 0.000 0.920 2104 R CA -0.175 55.880 56.100 -0.075 0.000 1.076 2104 R CB 0.032 30.234 30.300 -0.163 0.000 1.119 2104 R HN 0.103 nan 8.270 nan 0.000 0.524 2105 K N -0.093 120.291 120.400 -0.026 0.000 3.192 2105 K HA -0.156 4.161 4.320 -0.005 0.000 0.278 2105 K C -0.616 175.963 176.600 -0.034 0.000 1.164 2105 K CA 0.554 56.843 56.287 0.004 0.000 0.816 2105 K CB -1.933 30.602 32.500 0.059 0.000 1.256 2105 K HN 0.130 nan 8.250 nan 0.000 0.497 2106 I N 1.818 122.353 120.570 -0.059 0.000 2.337 2106 I HA 0.056 4.223 4.170 -0.005 0.000 0.291 2106 I C 1.520 177.669 176.117 0.054 0.000 1.046 2106 I CA -0.343 60.933 61.300 -0.039 0.000 1.324 2106 I CB 0.632 38.656 38.000 0.041 0.000 1.409 2106 I HN 0.211 nan 8.210 nan 0.000 0.494 2107 S N 5.063 120.803 115.700 0.066 0.000 2.608 2107 S HA 0.412 4.878 4.470 -0.005 0.000 0.261 2107 S C 1.390 176.046 174.600 0.094 0.000 1.314 2107 S CA -0.040 58.202 58.200 0.071 0.000 0.992 2107 S CB 1.369 64.614 63.200 0.075 0.000 0.935 2107 S HN 0.687 nan 8.310 nan 0.000 0.564 2108 A N 1.617 124.476 122.820 0.064 0.000 1.908 2108 A HA 0.074 4.390 4.320 -0.005 0.000 0.218 2108 A C 2.410 180.067 177.584 0.121 0.000 1.181 2108 A CA 2.022 54.103 52.037 0.072 0.000 0.627 2108 A CB -1.733 17.285 19.000 0.031 0.000 0.818 2108 A HN 1.373 nan 8.150 nan 0.000 0.445 2109 A N -0.419 122.459 122.820 0.097 0.000 1.898 2109 A HA -0.143 4.174 4.320 -0.005 0.000 0.216 2109 A C 1.919 179.572 177.584 0.115 0.000 1.181 2109 A CA 1.601 53.695 52.037 0.095 0.000 0.620 2109 A CB -0.489 18.556 19.000 0.075 0.000 0.819 2109 A HN 0.641 nan 8.150 nan 0.000 0.442 2110 E N -1.418 118.860 120.200 0.131 0.000 2.072 2110 E HA -0.159 4.188 4.350 -0.005 0.000 0.191 2110 E C 1.722 178.408 176.600 0.145 0.000 0.985 2110 E CA 1.158 57.642 56.400 0.141 0.000 0.801 2110 E CB -0.263 29.526 29.700 0.147 0.000 0.750 2110 E HN 0.686 nan 8.360 nan 0.000 0.452 2111 F N 1.091 121.055 119.950 0.022 0.000 2.161 2111 F HA -0.110 4.415 4.527 -0.003 0.000 0.300 2111 F C 2.163 177.971 175.800 0.014 0.000 1.089 2111 F CA 1.617 59.614 58.000 -0.004 0.000 1.282 2111 F CB -0.277 38.689 39.000 -0.056 0.000 1.010 2111 F HN -0.016 nan 8.300 nan 0.000 0.485 2112 G N -0.183 108.716 108.800 0.165 0.000 2.535 2112 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.218 2112 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.218 2112 G C 1.603 176.509 174.900 0.011 0.000 1.122 2112 G CA 0.453 45.606 45.100 0.089 0.000 0.769 2112 G HN 0.334 nan 8.290 nan 0.000 0.549 2113 K N -0.462 119.938 120.400 -0.001 0.000 2.281 2113 K HA -0.033 4.284 4.320 -0.005 0.000 0.203 2113 K C 2.031 178.588 176.600 -0.072 0.000 1.046 2113 K CA 0.423 56.702 56.287 -0.013 0.000 0.938 2113 K CB -0.104 32.410 32.500 0.025 0.000 0.737 2113 K HN 0.315 nan 8.250 nan 0.000 0.458 2114 I N 2.011 122.492 120.570 -0.149 0.000 2.756 2114 I HA -0.213 3.954 4.170 -0.005 0.000 0.262 2114 I C 1.322 177.364 176.117 -0.125 0.000 1.225 2114 I CA 1.046 62.235 61.300 -0.185 0.000 1.472 2114 I CB -0.252 37.560 38.000 -0.313 0.000 1.094 2114 I HN 0.151 nan 8.210 nan 0.000 0.454 2115 N N 0.682 119.341 118.700 -0.069 0.000 2.166 2115 N HA -0.113 4.624 4.740 -0.005 0.000 0.186 2115 N C 1.899 177.371 175.510 -0.062 0.000 1.019 2115 N CA 1.366 54.396 53.050 -0.034 0.000 0.856 2115 N CB -0.622 37.872 38.487 0.012 0.000 0.993 2115 N HN 0.514 nan 8.380 nan 0.000 0.426 2116 G N 2.035 110.798 108.800 -0.062 0.000 2.453 2116 G HA2 -0.168 3.788 3.960 -0.005 0.000 0.215 2116 G HA3 -0.168 3.788 3.960 -0.005 0.000 0.215 2116 G C -0.746 174.088 174.900 -0.110 0.000 1.201 2116 G CA 0.560 45.619 45.100 -0.068 0.000 0.784 2116 G HN 0.331 nan 8.290 nan 0.000 0.545 2117 P HA -0.065 nan 4.420 nan 0.000 0.216 2117 P C 1.918 179.061 177.300 -0.261 0.000 1.153 2117 P CA 0.808 63.799 63.100 -0.183 0.000 0.858 2117 P CB -0.064 31.519 31.700 -0.194 0.000 0.789 2118 I N -0.487 119.911 120.570 -0.287 0.000 2.226 2118 I HA -0.270 3.897 4.170 -0.005 0.000 0.245 2118 I C 2.492 178.354 176.117 -0.425 0.000 1.100 2118 I CA 1.514 62.531 61.300 -0.472 0.000 1.374 2118 I CB -0.488 37.280 38.000 -0.386 0.000 1.057 2118 I HN -0.054 nan 8.210 nan 0.000 0.413 2119 K N 1.471 121.734 120.400 -0.228 0.000 2.063 2119 K HA -0.230 4.087 4.320 -0.005 0.000 0.208 2119 K C 2.114 178.614 176.600 -0.166 0.000 1.048 2119 K CA 1.624 57.821 56.287 -0.150 0.000 0.928 2119 K CB 0.032 32.491 32.500 -0.069 0.000 0.713 2119 K HN 0.213 nan 8.250 nan 0.000 0.442 2120 K N -0.009 120.287 120.400 -0.174 0.000 2.057 2120 K HA -0.080 4.236 4.320 -0.005 0.000 0.206 2120 K C 2.028 178.511 176.600 -0.196 0.000 1.050 2120 K CA 1.356 57.553 56.287 -0.151 0.000 0.935 2120 K CB 0.017 32.441 32.500 -0.127 0.000 0.715 2120 K HN -0.005 nan 8.250 nan 0.000 0.439 2121 V N 1.971 121.704 119.914 -0.301 0.000 2.358 2121 V HA -0.216 3.900 4.120 -0.005 0.000 0.246 2121 V C 2.230 178.099 176.094 -0.374 0.000 1.047 2121 V CA 1.437 63.530 62.300 -0.345 0.000 1.035 2121 V CB -0.415 31.122 31.823 -0.478 0.000 0.658 2121 V HN 0.263 nan 8.190 nan 0.000 0.452 2122 L N 0.296 121.218 121.223 -0.502 0.000 2.012 2122 L HA -0.216 4.121 4.340 -0.005 0.000 0.210 2122 L C 2.712 179.546 176.870 -0.059 0.000 1.073 2122 L CA 1.838 56.488 54.840 -0.316 0.000 0.748 2122 L CB -0.774 41.110 42.059 -0.292 0.000 0.891 2122 L HN 0.371 nan 8.230 nan 0.000 0.431 2123 A N -0.262 122.509 122.820 -0.082 0.000 2.019 2123 A HA -0.199 4.118 4.320 -0.005 0.000 0.219 2123 A C 2.469 180.020 177.584 -0.055 0.000 1.164 2123 A CA 1.716 53.728 52.037 -0.041 0.000 0.644 2123 A CB -0.639 18.335 19.000 -0.043 0.000 0.805 2123 A HN 0.543 nan 8.150 nan 0.000 0.449 2124 S N -0.744 114.912 115.700 -0.072 0.000 2.474 2124 S HA -0.055 4.412 4.470 -0.005 0.000 0.235 2124 S C 1.239 175.812 174.600 -0.045 0.000 0.997 2124 S CA 1.153 59.316 58.200 -0.061 0.000 0.949 2124 S CB -0.081 63.078 63.200 -0.069 0.000 0.766 2124 S HN 0.405 nan 8.310 nan 0.000 0.517 2125 K N 1.206 121.594 120.400 -0.019 0.000 2.399 2125 K HA 0.294 4.611 4.320 -0.005 0.000 0.204 2125 K C -0.165 176.324 176.600 -0.185 0.000 1.023 2125 K CA 0.031 56.312 56.287 -0.009 0.000 1.127 2125 K CB -0.608 32.004 32.500 0.187 0.000 0.856 2125 K HN 0.573 nan 8.250 nan 0.000 0.514 2126 N N 0.204 118.807 118.700 -0.163 0.000 2.776 2126 N HA -0.183 4.554 4.740 -0.005 0.000 0.250 2126 N C -1.098 174.198 175.510 -0.356 0.000 1.112 2126 N CA 0.199 53.113 53.050 -0.227 0.000 0.733 2126 N CB -1.476 36.860 38.487 -0.252 0.000 1.097 2126 N HN 0.095 nan 8.380 nan 0.000 0.558 2127 F N 1.065 120.936 119.950 -0.131 0.000 2.390 2127 F HA 0.477 5.000 4.527 -0.007 0.000 0.361 2127 F C 1.637 177.460 175.800 0.037 0.000 1.124 2127 F CA -0.140 57.758 58.000 -0.170 0.000 1.149 2127 F CB 0.825 39.617 39.000 -0.345 0.000 1.160 2127 F HN 0.041 nan 8.300 nan 0.000 0.501 2128 G N 1.838 110.836 108.800 0.329 0.000 2.630 2128 G HA2 0.063 4.020 3.960 -0.005 0.000 0.223 2128 G HA3 0.063 4.020 3.960 -0.005 0.000 0.223 2128 G C 0.503 175.557 174.900 0.257 0.000 1.434 2128 G CA -0.354 44.882 45.100 0.227 0.000 1.057 2128 G HN 0.447 nan 8.290 nan 0.000 0.570 2129 D N -0.667 119.823 120.400 0.149 0.000 2.144 2129 D HA -0.096 4.540 4.640 -0.005 0.000 0.199 2129 D C 2.105 178.462 176.300 0.094 0.000 0.984 2129 D CA 0.864 54.925 54.000 0.102 0.000 0.834 2129 D CB 0.018 40.852 40.800 0.057 0.000 0.955 2129 D HN 0.452 nan 8.370 nan 0.000 0.465 2130 K N -0.252 120.184 120.400 0.061 0.000 2.063 2130 K HA -0.189 4.128 4.320 -0.005 0.000 0.208 2130 K C 1.917 178.456 176.600 -0.101 0.000 1.048 2130 K CA 1.088 57.329 56.287 -0.078 0.000 0.928 2130 K CB -0.131 32.240 32.500 -0.216 0.000 0.713 2130 K HN 0.183 nan 8.250 nan 0.000 0.442 2131 Y N 0.254 120.655 120.300 0.168 0.000 2.220 2131 Y HA -0.078 4.468 4.550 -0.008 0.000 0.291 2131 Y C 2.419 178.487 175.900 0.281 0.000 1.129 2131 Y CA 1.077 59.322 58.100 0.242 0.000 1.161 2131 Y CB -0.456 38.184 38.460 0.301 0.000 0.997 2131 Y HN 0.171 nan 8.280 nan 0.000 0.522 2132 A N 0.564 123.572 122.820 0.313 0.000 1.908 2132 A HA -0.260 4.057 4.320 -0.005 0.000 0.218 2132 A C 1.921 179.619 177.584 0.192 0.000 1.181 2132 A CA 2.170 54.334 52.037 0.211 0.000 0.627 2132 A CB -1.018 18.045 19.000 0.104 0.000 0.818 2132 A HN 0.638 nan 8.150 nan 0.000 0.445 2133 N N 0.018 118.792 118.700 0.124 0.000 2.188 2133 N HA -0.038 4.698 4.740 -0.005 0.000 0.184 2133 N C 1.991 177.536 175.510 0.058 0.000 1.018 2133 N CA 0.908 54.000 53.050 0.069 0.000 0.858 2133 N CB -0.258 38.243 38.487 0.024 0.000 0.989 2133 N HN 0.501 nan 8.380 nan 0.000 0.426 2134 A N 0.744 123.593 122.820 0.047 0.000 1.883 2134 A HA -0.153 4.163 4.320 -0.005 0.000 0.217 2134 A C 1.701 179.248 177.584 -0.062 0.000 1.186 2134 A CA 1.159 53.170 52.037 -0.043 0.000 0.624 2134 A CB -1.043 17.903 19.000 -0.091 0.000 0.822 2134 A HN 0.436 nan 8.150 nan 0.000 0.444 2135 W N -0.374 120.964 121.300 0.063 0.000 2.363 2135 W HA 0.001 4.658 4.660 -0.004 0.000 0.296 2135 W C 2.723 179.270 176.519 0.047 0.000 1.212 2135 W CA 1.362 58.753 57.345 0.077 0.000 1.260 2135 W CB -0.125 29.398 29.460 0.104 0.000 1.131 2135 W HN 0.395 nan 8.180 nan 0.000 0.530 2136 A N 0.284 123.236 122.820 0.220 0.000 1.972 2136 A HA -0.205 4.112 4.320 -0.005 0.000 0.219 2136 A C 1.857 179.483 177.584 0.070 0.000 1.169 2136 A CA 1.696 53.813 52.037 0.132 0.000 0.635 2136 A CB -0.546 18.508 19.000 0.090 0.000 0.810 2136 A HN 0.309 nan 8.150 nan 0.000 0.446 2137 K N -0.997 119.414 120.400 0.019 0.000 2.097 2137 K HA -0.056 4.260 4.320 -0.005 0.000 0.205 2137 K C 1.856 178.418 176.600 -0.064 0.000 1.050 2137 K CA 1.200 57.467 56.287 -0.034 0.000 0.938 2137 K CB -0.268 32.191 32.500 -0.069 0.000 0.718 2137 K HN 0.392 nan 8.250 nan 0.000 0.442 2138 L N 0.827 122.001 121.223 -0.083 0.000 2.056 2138 L HA -0.118 4.219 4.340 -0.005 0.000 0.207 2138 L C 1.954 178.811 176.870 -0.022 0.000 1.078 2138 L CA 1.389 56.157 54.840 -0.120 0.000 0.749 2138 L CB -0.284 41.642 42.059 -0.221 0.000 0.901 2138 L HN -0.119 nan 8.230 nan 0.000 0.433 2139 V N 0.289 120.275 119.914 0.120 0.000 2.380 2139 V HA -0.329 3.787 4.120 -0.005 0.000 0.251 2139 V C 2.758 178.925 176.094 0.122 0.000 1.063 2139 V CA 1.672 64.103 62.300 0.218 0.000 1.055 2139 V CB -1.386 30.586 31.823 0.249 0.000 0.657 2139 V HN 0.611 nan 8.190 nan 0.000 0.455 2140 A N -0.475 122.373 122.820 0.047 0.000 2.067 2140 A HA -0.096 4.221 4.320 -0.005 0.000 0.219 2140 A C 2.327 179.877 177.584 -0.057 0.000 1.158 2140 A CA 1.586 53.626 52.037 0.005 0.000 0.661 2140 A CB -0.451 18.547 19.000 -0.003 0.000 0.801 2140 A HN 0.374 nan 8.150 nan 0.000 0.452 2141 V N -0.321 119.531 119.914 -0.104 0.000 2.343 2141 V HA -0.225 3.892 4.120 -0.005 0.000 0.247 2141 V C 2.534 178.513 176.094 -0.191 0.000 1.051 2141 V CA 2.015 64.219 62.300 -0.161 0.000 1.036 2141 V CB -0.847 30.840 31.823 -0.227 0.000 0.654 2141 V HN 0.387 nan 8.190 nan 0.000 0.451 2142 V N -0.359 119.417 119.914 -0.230 0.000 2.358 2142 V HA -0.304 3.813 4.120 -0.005 0.000 0.246 2142 V C 2.443 178.348 176.094 -0.315 0.000 1.047 2142 V CA 1.917 64.015 62.300 -0.336 0.000 1.035 2142 V CB -0.853 30.655 31.823 -0.525 0.000 0.658 2142 V HN 0.562 nan 8.190 nan 0.000 0.452 2143 Q N 0.120 119.809 119.800 -0.186 0.000 2.181 2143 Q HA -0.171 4.166 4.340 -0.005 0.000 0.205 2143 Q C 2.377 178.325 176.000 -0.088 0.000 0.980 2143 Q CA 1.657 57.396 55.803 -0.106 0.000 0.862 2143 Q CB -0.439 28.302 28.738 0.006 0.000 0.905 2143 Q HN 0.683 nan 8.270 nan 0.000 0.429 2144 A N 0.751 123.520 122.820 -0.085 0.000 2.070 2144 A HA -0.048 4.268 4.320 -0.005 0.000 0.220 2144 A C 2.044 179.589 177.584 -0.066 0.000 1.159 2144 A CA 1.452 53.451 52.037 -0.063 0.000 0.656 2144 A CB -0.347 18.616 19.000 -0.061 0.000 0.800 2144 A HN 0.366 nan 8.150 nan 0.000 0.453 2145 A N -1.352 121.410 122.820 -0.097 0.000 2.308 2145 A HA 0.569 4.885 4.320 -0.005 0.000 0.217 2145 A C 0.775 178.312 177.584 -0.078 0.000 1.216 2145 A CA -0.089 51.899 52.037 -0.082 0.000 0.864 2145 A CB -0.095 18.849 19.000 -0.093 0.000 0.902 2145 A HN 0.400 nan 8.150 nan 0.000 0.499 2146 L N 0.000 121.169 121.223 -0.089 0.000 2.949 2146 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 2146 L CA 0.000 54.800 54.840 -0.066 0.000 0.813 2146 L CB 0.000 41.997 42.059 -0.104 0.000 0.961 2146 L HN 0.000 nan 8.230 nan 0.000 0.502