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 2ny6_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 0.000 176.316 176.300 0.026 0.000 2.045 2001 D CA 0.000 54.010 54.000 0.017 0.000 0.868 2001 D CB 0.000 40.808 40.800 0.014 0.000 0.688 2002 I N 0.868 121.458 120.570 0.033 0.000 2.297 2002 I HA 0.317 4.487 4.170 -0.000 0.000 0.291 2002 I C 0.082 176.221 176.117 0.038 0.000 1.033 2002 I CA -0.982 60.340 61.300 0.036 0.000 1.253 2002 I CB 1.489 39.512 38.000 0.038 0.000 1.396 2002 I HN 0.132 nan 8.210 nan 0.000 0.476 2003 V N 7.655 127.594 119.914 0.040 0.000 2.498 2003 V HA 0.289 4.408 4.120 -0.000 0.000 0.279 2003 V C 0.390 176.515 176.094 0.051 0.000 1.048 2003 V CA -0.309 62.019 62.300 0.047 0.000 0.967 2003 V CB 1.322 33.172 31.823 0.045 0.000 0.988 2003 V HN 0.564 nan 8.190 nan 0.000 0.473 2004 M N 4.914 124.549 119.600 0.059 0.000 2.044 2004 M HA 0.308 4.788 4.480 -0.000 0.000 0.333 2004 M C -0.032 176.317 176.300 0.082 0.000 1.004 2004 M CA -0.318 55.018 55.300 0.059 0.000 0.954 2004 M CB 1.130 33.754 32.600 0.041 0.000 1.468 2004 M HN 0.768 nan 8.290 nan 0.000 0.414 2005 T N 1.277 115.881 114.554 0.084 0.000 2.758 2005 T HA 0.613 4.963 4.350 -0.000 0.000 0.285 2005 T C -0.164 174.604 174.700 0.112 0.000 0.981 2005 T CA -0.690 61.467 62.100 0.095 0.000 0.965 2005 T CB 1.557 70.474 68.868 0.081 0.000 0.927 2005 T HN 0.623 nan 8.240 nan 0.000 0.448 2006 Q N 2.025 121.903 119.800 0.130 0.000 2.235 2006 Q HA 0.631 4.971 4.340 -0.000 0.000 0.256 2006 Q C -0.318 175.767 176.000 0.140 0.000 0.951 2006 Q CA -0.890 55.009 55.803 0.160 0.000 0.890 2006 Q CB 1.917 30.770 28.738 0.191 0.000 1.279 2006 Q HN 0.955 nan 8.270 nan 0.000 0.444 2007 S N 1.151 116.938 115.700 0.146 0.000 2.564 2007 S HA 0.745 5.215 4.470 -0.000 0.000 0.274 2007 S C -2.790 171.872 174.600 0.104 0.000 1.124 2007 S CA -1.337 56.929 58.200 0.111 0.000 0.869 2007 S CB 2.184 65.437 63.200 0.089 0.000 1.105 2007 S HN 0.338 nan 8.310 nan 0.000 0.472 2008 P HA 0.453 nan 4.420 nan 0.000 0.297 2008 P C 0.782 178.131 177.300 0.081 0.000 1.307 2008 P CA -0.431 62.713 63.100 0.073 0.000 0.773 2008 P CB 0.664 32.400 31.700 0.059 0.000 1.265 2009 A N -0.396 122.467 122.820 0.072 0.000 1.930 2009 A HA 0.034 4.354 4.320 -0.000 0.000 0.217 2009 A C 0.972 178.600 177.584 0.073 0.000 1.175 2009 A CA 1.583 53.663 52.037 0.072 0.000 0.627 2009 A CB -1.103 17.934 19.000 0.061 0.000 0.815 2009 A HN 0.579 nan 8.150 nan 0.000 0.443 2010 T N -0.325 114.271 114.554 0.069 0.000 2.881 2010 T HA 0.536 4.886 4.350 -0.000 0.000 0.290 2010 T C -1.462 173.289 174.700 0.085 0.000 1.000 2010 T CA -0.278 61.870 62.100 0.079 0.000 0.978 2010 T CB 1.512 70.418 68.868 0.063 0.000 0.997 2010 T HN 0.109 nan 8.240 nan 0.000 0.443 2011 L N 3.161 124.447 121.223 0.106 0.000 2.316 2011 L HA 0.546 4.886 4.340 -0.000 0.000 0.280 2011 L C -0.094 176.866 176.870 0.150 0.000 1.006 2011 L CA -0.078 54.824 54.840 0.103 0.000 0.836 2011 L CB 1.560 43.663 42.059 0.073 0.000 1.221 2011 L HN 0.545 nan 8.230 nan 0.000 0.418 2012 S N 3.805 119.590 115.700 0.142 0.000 2.642 2012 S HA 0.476 4.946 4.470 -0.000 0.000 0.309 2012 S C -0.291 174.406 174.600 0.162 0.000 1.125 2012 S CA -0.424 57.885 58.200 0.181 0.000 1.055 2012 S CB 0.114 63.429 63.200 0.192 0.000 1.157 2012 S HN 0.358 nan 8.310 nan 0.000 0.513 2013 V N 2.809 122.850 119.914 0.211 0.000 2.547 2013 V HA 0.465 4.585 4.120 -0.000 0.000 0.299 2013 V C 0.578 176.794 176.094 0.203 0.000 1.040 2013 V CA -0.817 61.598 62.300 0.191 0.000 0.913 2013 V CB 1.934 33.873 31.823 0.193 0.000 0.992 2013 V HN 0.649 nan 8.190 nan 0.000 0.449 2014 S N 4.303 120.075 115.700 0.120 0.000 2.565 2014 S HA 0.426 4.895 4.470 -0.000 0.000 0.274 2014 S C -2.386 172.301 174.600 0.144 0.000 1.309 2014 S CA -1.200 57.045 58.200 0.076 0.000 1.043 2014 S CB 0.911 64.128 63.200 0.029 0.000 0.939 2014 S HN 0.607 nan 8.310 nan 0.000 0.504 2015 P HA 0.112 nan 4.420 nan 0.000 0.264 2015 P C 0.857 178.222 177.300 0.108 0.000 1.179 2015 P CA 1.256 64.479 63.100 0.206 0.000 0.763 2015 P CB 0.090 31.839 31.700 0.082 0.000 0.806 2016 G N 0.886 109.737 108.800 0.085 0.000 2.184 2016 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.264 2016 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.264 2016 G C 0.262 175.154 174.900 -0.014 0.000 0.975 2016 G CA 0.206 45.314 45.100 0.014 0.000 0.642 2016 G HN 0.561 nan 8.290 nan 0.000 0.536 2017 E N -0.691 119.508 120.200 -0.001 0.000 2.961 2017 E HA 0.573 4.923 4.350 -0.000 0.000 0.254 2017 E C 0.600 177.158 176.600 -0.069 0.000 1.192 2017 E CA -0.985 55.401 56.400 -0.024 0.000 1.069 2017 E CB 0.697 30.399 29.700 0.003 0.000 1.338 2017 E HN 0.308 nan 8.360 nan 0.000 0.596 2018 R N 0.120 120.579 120.500 -0.068 0.000 2.312 2018 R HA 0.545 4.884 4.340 -0.000 0.000 0.311 2018 R C -1.455 174.780 176.300 -0.108 0.000 1.004 2018 R CA -0.202 55.837 56.100 -0.102 0.000 0.902 2018 R CB 1.083 31.333 30.300 -0.084 0.000 1.073 2018 R HN 0.409 nan 8.270 nan 0.000 0.457 2019 A N 2.958 125.679 122.820 -0.165 0.000 2.350 2019 A HA 0.592 4.912 4.320 -0.000 0.000 0.324 2019 A C -0.975 176.495 177.584 -0.189 0.000 1.118 2019 A CA -0.638 51.295 52.037 -0.174 0.000 0.783 2019 A CB 1.986 20.838 19.000 -0.246 0.000 1.236 2019 A HN 0.719 nan 8.150 nan 0.000 0.457 2020 T N 2.820 117.283 114.554 -0.151 0.000 2.985 2020 T HA 0.472 4.822 4.350 -0.000 0.000 0.315 2020 T C -1.064 173.564 174.700 -0.120 0.000 1.001 2020 T CA -0.141 61.873 62.100 -0.143 0.000 1.016 2020 T CB 0.261 69.077 68.868 -0.087 0.000 0.993 2020 T HN 0.390 nan 8.240 nan 0.000 0.454 2021 L N 2.655 123.768 121.223 -0.183 0.000 2.295 2021 L HA 0.664 5.004 4.340 -0.000 0.000 0.285 2021 L C 0.578 177.488 176.870 0.067 0.000 1.035 2021 L CA -0.279 54.509 54.840 -0.087 0.000 0.806 2021 L CB 1.746 43.691 42.059 -0.190 0.000 1.214 2021 L HN 0.534 nan 8.230 nan 0.000 0.426 2022 S N 2.381 118.189 115.700 0.180 0.000 2.462 2022 S HA 0.617 5.087 4.470 -0.000 0.000 0.294 2022 S C -0.767 174.049 174.600 0.359 0.000 1.144 2022 S CA -0.541 57.809 58.200 0.250 0.000 1.088 2022 S CB 0.834 64.121 63.200 0.145 0.000 1.009 2022 S HN 0.783 nan 8.310 nan 0.000 0.484 2023 c N 5.775 124.625 118.600 0.417 0.000 2.431 2023 c HA 0.839 5.409 4.570 -0.000 0.000 0.321 2023 c C -0.770 173.472 174.090 0.254 0.000 1.202 2023 c CA -0.612 55.887 56.329 0.285 0.000 1.398 2023 c CB 0.632 43.198 42.510 0.093 0.000 2.047 2023 c HN 1.052 nan 8.230 nan 0.000 0.465 2024 R N 4.030 124.634 120.500 0.173 0.000 2.513 2024 R HA 0.774 5.113 4.340 -0.000 0.000 0.301 2024 R C -0.300 176.076 176.300 0.125 0.000 0.968 2024 R CA 0.145 56.334 56.100 0.149 0.000 0.872 2024 R CB 1.606 31.968 30.300 0.103 0.000 1.177 2024 R HN 1.015 nan 8.270 nan 0.000 0.444 2025 A N 1.628 124.532 122.820 0.140 0.000 2.252 2025 A HA 0.403 4.722 4.320 -0.000 0.000 0.305 2025 A C 0.227 177.853 177.584 0.070 0.000 1.097 2025 A CA -0.118 51.981 52.037 0.103 0.000 0.849 2025 A CB 0.849 19.929 19.000 0.133 0.000 1.142 2025 A HN 0.899 nan 8.150 nan 0.000 0.499 2026 S N -1.156 114.578 115.700 0.056 0.000 2.572 2026 S HA 0.383 4.853 4.470 -0.000 0.000 0.228 2026 S C -0.038 174.585 174.600 0.038 0.000 0.963 2026 S CA 0.305 58.531 58.200 0.043 0.000 0.939 2026 S CB -0.716 62.507 63.200 0.039 0.000 0.804 2026 S HN 0.977 nan 8.310 nan 0.000 0.480 2027 E N -0.591 119.636 120.200 0.045 0.000 2.382 2027 E HA 0.302 4.651 4.350 -0.000 0.000 0.280 2027 E C -1.033 175.598 176.600 0.051 0.000 1.161 2027 E CA -0.864 55.559 56.400 0.039 0.000 0.905 2027 E CB 0.079 29.800 29.700 0.034 0.000 1.268 2027 E HN -0.033 nan 8.360 nan 0.000 0.426 2028 S N 0.060 115.784 115.700 0.041 0.000 2.558 2028 S HA 0.170 4.640 4.470 -0.000 0.000 0.291 2028 S C 0.603 175.243 174.600 0.067 0.000 1.306 2028 S CA 0.331 58.562 58.200 0.051 0.000 1.056 2028 S CB 0.534 63.751 63.200 0.030 0.000 0.836 2028 S HN 1.208 nan 8.310 nan 0.000 0.504 2029 V N 1.414 121.392 119.914 0.106 0.000 3.070 2029 V HA 0.411 4.530 4.120 -0.000 0.000 0.355 2029 V C 0.632 176.757 176.094 0.052 0.000 1.400 2029 V CA 0.198 62.528 62.300 0.051 0.000 1.170 2029 V CB -1.039 30.780 31.823 -0.007 0.000 1.169 2029 V HN 0.922 nan 8.190 nan 0.000 0.554 2030 S N 1.859 117.614 115.700 0.091 0.000 4.108 2030 S HA -0.321 4.149 4.470 -0.000 0.000 0.550 2030 S C 1.199 175.899 174.600 0.168 0.000 1.916 2030 S CA 2.291 60.543 58.200 0.087 0.000 4.207 2030 S CB -1.473 61.740 63.200 0.022 0.000 0.522 2030 S HN 1.033 nan 8.310 nan 0.000 0.534 2031 S N 1.445 117.169 115.700 0.042 0.000 2.663 2031 S HA 0.246 4.716 4.470 -0.000 0.000 0.243 2031 S C -0.833 173.643 174.600 -0.206 0.000 1.009 2031 S CA -0.301 57.912 58.200 0.021 0.000 0.988 2031 S CB 0.258 63.490 63.200 0.054 0.000 0.896 2031 S HN 0.487 nan 8.310 nan 0.000 0.502 2032 D N 2.675 122.830 120.400 -0.409 0.000 2.713 2032 D HA 0.204 4.844 4.640 -0.000 0.000 0.229 2032 D C -0.525 175.030 176.300 -1.241 0.000 1.136 2032 D CA 0.132 53.524 54.000 -1.014 0.000 1.010 2032 D CB 0.170 40.378 40.800 -0.987 0.000 1.084 2032 D HN 0.207 nan 8.370 nan 0.000 0.495 2033 L N 1.060 121.819 121.223 -0.773 0.000 2.410 2033 L HA 0.741 5.081 4.340 -0.000 0.000 0.270 2033 L C -1.204 175.541 176.870 -0.208 0.000 0.983 2033 L CA -0.626 53.827 54.840 -0.645 0.000 0.822 2033 L CB 1.831 43.209 42.059 -1.135 0.000 1.285 2033 L HN 0.093 nan 8.230 nan 0.000 0.409 2034 A N 4.006 126.749 122.820 -0.129 0.000 2.435 2034 A HA 0.760 5.080 4.320 -0.000 0.000 0.304 2034 A C -2.200 175.212 177.584 -0.286 0.000 1.064 2034 A CA -0.484 51.503 52.037 -0.084 0.000 0.727 2034 A CB 1.143 20.122 19.000 -0.035 0.000 1.284 2034 A HN 0.711 nan 8.150 nan 0.000 0.415 2035 W N 0.937 122.126 121.300 -0.185 0.000 2.532 2035 W HA 0.651 5.311 4.660 -0.000 0.000 0.321 2035 W C -0.902 175.489 176.519 -0.213 0.000 1.037 2035 W CA 0.074 57.392 57.345 -0.047 0.000 1.220 2035 W CB 1.279 30.764 29.460 0.042 0.000 1.361 2035 W HN 0.648 nan 8.180 nan 0.000 0.468 2036 Y N 0.919 121.470 120.300 0.418 0.000 2.602 2036 Y HA 0.491 5.041 4.550 -0.000 0.000 0.330 2036 Y C 0.150 176.153 175.900 0.172 0.000 1.114 2036 Y CA -1.244 57.020 58.100 0.273 0.000 1.182 2036 Y CB 1.607 40.225 38.460 0.264 0.000 1.305 2036 Y HN 0.259 nan 8.280 nan 0.000 0.502 2037 Q N 1.714 121.597 119.800 0.139 0.000 2.356 2037 Q HA 0.371 4.711 4.340 -0.000 0.000 0.270 2037 Q C -1.780 174.161 176.000 -0.098 0.000 1.058 2037 Q CA -0.863 54.782 55.803 -0.263 0.000 0.802 2037 Q CB 2.306 30.810 28.738 -0.391 0.000 1.303 2037 Q HN 0.802 nan 8.270 nan 0.000 0.444 2038 Q N 2.889 122.605 119.800 -0.140 0.000 2.347 2038 Q HA 0.437 4.777 4.340 -0.000 0.000 0.271 2038 Q C -1.636 174.341 176.000 -0.037 0.000 1.064 2038 Q CA -0.583 55.211 55.803 -0.016 0.000 0.800 2038 Q CB 1.883 30.690 28.738 0.115 0.000 1.304 2038 Q HN 0.474 nan 8.270 nan 0.000 0.438 2039 K N 3.776 124.173 120.400 -0.004 0.000 2.221 2039 K HA 0.443 4.763 4.320 -0.000 0.000 0.258 2039 K C -2.465 174.155 176.600 0.033 0.000 0.944 2039 K CA -2.089 54.210 56.287 0.020 0.000 0.823 2039 K CB 1.462 33.977 32.500 0.024 0.000 1.113 2039 K HN 0.435 nan 8.250 nan 0.000 0.431 2040 P HA -0.176 nan 4.420 nan 0.000 0.252 2040 P C 0.588 177.907 177.300 0.031 0.000 1.136 2040 P CA 1.338 64.464 63.100 0.044 0.000 0.778 2040 P CB 0.013 31.745 31.700 0.053 0.000 0.722 2041 G N 2.557 111.371 108.800 0.024 0.000 2.218 2041 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.216 2041 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.216 2041 G C -0.055 174.850 174.900 0.008 0.000 0.994 2041 G CA -0.315 44.794 45.100 0.015 0.000 0.637 2041 G HN 0.565 nan 8.290 nan 0.000 0.505 2042 Q N -0.035 119.770 119.800 0.009 0.000 2.445 2042 Q HA 0.798 5.138 4.340 -0.000 0.000 0.281 2042 Q C 0.244 176.243 176.000 -0.003 0.000 1.101 2042 Q CA -0.470 55.335 55.803 0.004 0.000 0.833 2042 Q CB 1.781 30.524 28.738 0.009 0.000 1.416 2042 Q HN 0.822 nan 8.270 nan 0.000 0.451 2043 A N 1.271 124.087 122.820 -0.008 0.000 2.425 2043 A HA 0.416 4.736 4.320 -0.000 0.000 0.242 2043 A C -2.153 175.432 177.584 0.002 0.000 1.077 2043 A CA -0.806 51.221 52.037 -0.017 0.000 0.781 2043 A CB -0.611 18.379 19.000 -0.017 0.000 1.020 2043 A HN 0.406 nan 8.150 nan 0.000 0.494 2044 P HA 0.222 nan 4.420 nan 0.000 0.272 2044 P C -0.387 176.976 177.300 0.106 0.000 1.248 2044 P CA -0.102 63.032 63.100 0.057 0.000 0.799 2044 P CB 0.375 32.084 31.700 0.015 0.000 0.997 2045 R N 1.318 121.919 120.500 0.169 0.000 2.502 2045 R HA 0.375 4.715 4.340 -0.000 0.000 0.298 2045 R C -1.197 175.223 176.300 0.201 0.000 1.018 2045 R CA -0.967 55.215 56.100 0.136 0.000 0.899 2045 R CB 0.563 30.879 30.300 0.028 0.000 1.181 2045 R HN 0.342 nan 8.270 nan 0.000 0.444 2046 L N 5.618 126.968 121.223 0.212 0.000 2.455 2046 L HA 0.124 4.464 4.340 -0.000 0.000 0.272 2046 L C -0.160 176.665 176.870 -0.075 0.000 1.174 2046 L CA 0.629 55.450 54.840 -0.031 0.000 0.869 2046 L CB 0.650 42.708 42.059 -0.001 0.000 1.130 2046 L HN 0.845 nan 8.230 nan 0.000 0.474 2047 L N 4.754 125.901 121.223 -0.127 0.000 2.488 2047 L HA 0.300 4.640 4.340 -0.000 0.000 0.186 2047 L C 0.032 176.887 176.870 -0.026 0.000 1.124 2047 L CA -0.075 54.700 54.840 -0.108 0.000 0.838 2047 L CB 0.082 42.080 42.059 -0.101 0.000 1.107 2047 L HN 0.462 nan 8.230 nan 0.000 0.494 2048 I N -0.529 120.066 120.570 0.040 0.000 2.646 2048 I HA 0.331 4.500 4.170 -0.000 0.000 0.299 2048 I C -0.953 175.237 176.117 0.121 0.000 1.036 2048 I CA -0.730 60.609 61.300 0.065 0.000 1.074 2048 I CB 1.675 39.790 38.000 0.192 0.000 1.258 2048 I HN 0.076 nan 8.210 nan 0.000 0.430 2049 Y N 0.043 120.363 120.300 0.034 0.000 2.588 2049 Y HA 0.704 5.254 4.550 -0.000 0.000 0.343 2049 Y C 0.596 176.544 175.900 0.081 0.000 1.065 2049 Y CA -1.102 57.030 58.100 0.053 0.000 1.038 2049 Y CB 1.422 39.891 38.460 0.015 0.000 1.297 2049 Y HN 0.784 nan 8.280 nan 0.000 0.467 2050 G N 0.567 109.503 108.800 0.227 0.000 2.179 2050 G HA2 0.063 4.023 3.960 -0.000 0.000 0.257 2050 G HA3 0.063 4.023 3.960 -0.000 0.000 0.257 2050 G C 0.889 175.796 174.900 0.010 0.000 1.010 2050 G CA 1.377 46.530 45.100 0.089 0.000 0.736 2050 G HN 2.415 nan 8.290 nan 0.000 0.513 2051 A N -2.753 120.070 122.820 0.006 0.000 3.746 2051 A HA 0.030 4.350 4.320 -0.000 0.000 0.242 2051 A C 1.961 179.630 177.584 0.142 0.000 0.736 2051 A CA 2.716 54.810 52.037 0.094 0.000 1.370 2051 A CB -1.747 17.384 19.000 0.217 0.000 1.130 2051 A HN 2.465 nan 8.150 nan 0.000 0.696 2052 S N -2.199 113.517 115.700 0.027 0.000 3.051 2052 S HA 0.442 4.911 4.470 -0.000 0.000 0.250 2052 S C -0.079 174.453 174.600 -0.114 0.000 0.906 2052 S CA 0.786 58.981 58.200 -0.008 0.000 1.234 2052 S CB -0.124 63.088 63.200 0.019 0.000 1.175 2052 S HN 0.983 nan 8.310 nan 0.000 0.635 2053 T N 3.387 117.775 114.554 -0.277 0.000 2.743 2053 T HA 0.403 4.752 4.350 -0.000 0.000 0.292 2053 T C -0.016 174.430 174.700 -0.423 0.000 0.972 2053 T CA -0.418 61.408 62.100 -0.458 0.000 0.967 2053 T CB 0.776 69.114 68.868 -0.883 0.000 0.926 2053 T HN 0.264 nan 8.240 nan 0.000 0.459 2054 R N 2.097 122.484 120.500 -0.187 0.000 2.489 2054 R HA 0.408 4.748 4.340 -0.000 0.000 0.287 2054 R C 0.602 176.903 176.300 0.002 0.000 1.053 2054 R CA -0.314 55.744 56.100 -0.070 0.000 1.036 2054 R CB 0.461 30.756 30.300 -0.008 0.000 0.966 2054 R HN 0.732 nan 8.270 nan 0.000 0.432 2055 A N 2.353 125.226 122.820 0.089 0.000 2.386 2055 A HA 0.104 4.423 4.320 -0.000 0.000 0.248 2055 A C 0.466 178.108 177.584 0.097 0.000 1.082 2055 A CA -0.332 51.820 52.037 0.192 0.000 0.789 2055 A CB 0.328 19.416 19.000 0.147 0.000 1.025 2055 A HN 0.780 nan 8.150 nan 0.000 0.490 2056 T N -0.586 114.025 114.554 0.096 0.000 2.902 2056 T HA 0.435 4.785 4.350 -0.000 0.000 0.301 2056 T C 1.211 175.934 174.700 0.038 0.000 1.012 2056 T CA 0.675 62.809 62.100 0.058 0.000 1.151 2056 T CB 0.519 69.415 68.868 0.047 0.000 0.946 2056 T HN 2.467 nan 8.240 nan 0.000 0.542 2057 G N 2.198 111.018 108.800 0.033 0.000 2.232 2057 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.226 2057 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.226 2057 G C 0.070 174.984 174.900 0.024 0.000 0.996 2057 G CA -0.195 44.920 45.100 0.026 0.000 0.626 2057 G HN 1.114 nan 8.290 nan 0.000 0.509 2058 V N 3.064 122.987 119.914 0.016 0.000 2.686 2058 V HA 0.490 4.610 4.120 -0.000 0.000 0.295 2058 V C -0.962 175.189 176.094 0.096 0.000 1.055 2058 V CA -0.915 61.388 62.300 0.005 0.000 1.050 2058 V CB 1.112 32.903 31.823 -0.053 0.000 0.984 2058 V HN 0.250 nan 8.190 nan 0.000 0.482 2059 P HA 0.368 nan 4.420 nan 0.000 0.277 2059 P C 0.393 177.815 177.300 0.203 0.000 1.271 2059 P CA -0.433 62.790 63.100 0.205 0.000 0.795 2059 P CB 0.798 32.641 31.700 0.238 0.000 1.101 2060 A N 1.094 123.970 122.820 0.093 0.000 1.975 2060 A HA -0.113 4.207 4.320 -0.000 0.000 0.215 2060 A C 1.837 179.420 177.584 -0.001 0.000 1.170 2060 A CA 0.750 52.816 52.037 0.048 0.000 0.656 2060 A CB -0.875 18.133 19.000 0.013 0.000 0.821 2060 A HN 0.624 nan 8.150 nan 0.000 0.449 2061 R N -1.367 119.084 120.500 -0.081 0.000 2.355 2061 R HA -0.033 4.306 4.340 -0.000 0.000 0.219 2061 R C -0.734 175.350 176.300 -0.359 0.000 1.107 2061 R CA 0.435 56.397 56.100 -0.231 0.000 1.021 2061 R CB -0.609 29.498 30.300 -0.321 0.000 0.852 2061 R HN 0.335 nan 8.270 nan 0.000 0.475 2062 F N 1.566 121.468 119.950 -0.079 0.000 2.408 2062 F HA 0.338 4.864 4.527 -0.000 0.000 0.344 2062 F C 0.403 176.137 175.800 -0.110 0.000 1.112 2062 F CA -0.310 57.627 58.000 -0.105 0.000 1.096 2062 F CB 1.833 40.793 39.000 -0.067 0.000 1.129 2062 F HN 0.067 nan 8.300 nan 0.000 0.486 2063 S N 1.976 117.691 115.700 0.024 0.000 2.548 2063 S HA 0.794 5.263 4.470 -0.000 0.000 0.278 2063 S C -0.975 173.567 174.600 -0.096 0.000 1.150 2063 S CA -0.614 57.568 58.200 -0.030 0.000 0.907 2063 S CB 1.274 64.449 63.200 -0.042 0.000 1.108 2063 S HN 1.007 nan 8.310 nan 0.000 0.459 2064 G N 1.253 110.015 108.800 -0.064 0.000 2.481 2064 G HA2 0.800 4.759 3.960 -0.000 0.000 0.315 2064 G HA3 0.800 4.759 3.960 -0.000 0.000 0.315 2064 G C -0.513 174.425 174.900 0.065 0.000 1.231 2064 G CA -0.327 44.748 45.100 -0.043 0.000 0.968 2064 G HN 1.684 nan 8.290 nan 0.000 0.482 2065 S N -0.832 114.950 115.700 0.136 0.000 2.776 2065 S HA 0.946 5.415 4.470 -0.000 0.000 0.292 2065 S C 0.159 174.896 174.600 0.228 0.000 1.187 2065 S CA 0.012 58.297 58.200 0.141 0.000 0.834 2065 S CB 1.400 64.633 63.200 0.054 0.000 1.199 2065 S HN 2.646 nan 8.310 nan 0.000 0.514 2066 G N -0.080 108.781 108.800 0.102 0.000 2.707 2066 G HA2 0.409 4.369 3.960 -0.000 0.000 0.686 2066 G HA3 0.409 4.369 3.960 -0.000 0.000 0.686 2066 G C -0.330 174.504 174.900 -0.109 0.000 1.315 2066 G CA 0.137 45.194 45.100 -0.072 0.000 0.832 2066 G HN 2.346 nan 8.290 nan 0.000 0.573 2067 S N -1.449 113.951 115.700 -0.500 0.000 2.703 2067 S HA 0.973 5.443 4.470 -0.000 0.000 0.273 2067 S C 1.389 175.677 174.600 -0.521 0.000 1.178 2067 S CA 0.641 58.635 58.200 -0.344 0.000 0.838 2067 S CB 1.157 64.370 63.200 0.023 0.000 1.178 2067 S HN 3.065 nan 8.310 nan 0.000 0.494 2068 G N 1.478 110.220 108.800 -0.097 0.000 3.274 2068 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.313 2068 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.313 2068 G C 0.749 175.621 174.900 -0.046 0.000 1.295 2068 G CA 1.443 46.505 45.100 -0.064 0.000 1.004 2068 G HN 2.162 nan 8.290 nan 0.000 0.614 2069 A N -0.007 122.690 122.820 -0.205 0.000 2.628 2069 A HA 0.661 4.981 4.320 -0.000 0.000 0.267 2069 A C 0.318 177.786 177.584 -0.193 0.000 1.159 2069 A CA 1.479 53.471 52.037 -0.075 0.000 0.972 2069 A CB 0.623 19.617 19.000 -0.010 0.000 1.211 2069 A HN 0.891 nan 8.150 nan 0.000 0.576 2070 E N -0.144 119.716 120.200 -0.566 0.000 2.267 2070 E HA 0.634 4.984 4.350 -0.000 0.000 0.248 2070 E C -1.417 174.823 176.600 -0.600 0.000 0.899 2070 E CA -0.151 56.021 56.400 -0.379 0.000 0.764 2070 E CB 0.258 29.811 29.700 -0.245 0.000 1.227 2070 E HN 0.245 nan 8.360 nan 0.000 0.421 2071 F N 1.452 121.466 119.950 0.107 0.000 2.579 2071 F HA 0.721 5.248 4.527 -0.000 0.000 0.324 2071 F C 0.240 176.208 175.800 0.281 0.000 1.058 2071 F CA -0.878 57.236 58.000 0.190 0.000 0.944 2071 F CB 2.618 41.740 39.000 0.204 0.000 1.245 2071 F HN 0.214 nan 8.300 nan 0.000 0.477 2072 T N 2.062 116.916 114.554 0.500 0.000 3.097 2072 T HA 0.569 4.918 4.350 -0.000 0.000 0.332 2072 T C -2.341 172.340 174.700 -0.032 0.000 1.269 2072 T CA -0.532 61.717 62.100 0.249 0.000 1.076 2072 T CB 1.220 70.148 68.868 0.099 0.000 1.209 2072 T HN 0.587 nan 8.240 nan 0.000 0.474 2073 L N 3.844 124.799 121.223 -0.446 0.000 2.346 2073 L HA 0.869 5.209 4.340 -0.000 0.000 0.276 2073 L C -0.516 176.089 176.870 -0.441 0.000 1.006 2073 L CA 0.130 54.524 54.840 -0.743 0.000 0.817 2073 L CB 2.048 43.147 42.059 -1.601 0.000 1.272 2073 L HN 0.806 nan 8.230 nan 0.000 0.421 2074 T N 6.255 120.619 114.554 -0.318 0.000 2.841 2074 T HA 0.635 4.984 4.350 -0.000 0.000 0.283 2074 T C -0.356 174.183 174.700 -0.269 0.000 1.000 2074 T CA -0.149 61.801 62.100 -0.250 0.000 0.977 2074 T CB 1.012 69.777 68.868 -0.172 0.000 0.979 2074 T HN 0.465 nan 8.240 nan 0.000 0.446 2075 I N 2.739 123.114 120.570 -0.326 0.000 2.390 2075 I HA 0.222 4.392 4.170 -0.000 0.000 0.283 2075 I C 1.588 177.502 176.117 -0.339 0.000 1.016 2075 I CA -0.715 60.313 61.300 -0.454 0.000 1.151 2075 I CB 1.628 39.283 38.000 -0.575 0.000 1.293 2075 I HN 0.741 nan 8.210 nan 0.000 0.458 2076 S N 3.307 118.830 115.700 -0.295 0.000 2.382 2076 S HA -0.110 4.360 4.470 -0.000 0.000 0.228 2076 S C 0.912 175.401 174.600 -0.186 0.000 1.027 2076 S CA 0.801 58.882 58.200 -0.200 0.000 0.991 2076 S CB -0.010 63.095 63.200 -0.157 0.000 0.823 2076 S HN 0.658 nan 8.310 nan 0.000 0.469 2077 S N -0.134 115.429 115.700 -0.227 0.000 2.614 2077 S HA 0.541 5.011 4.470 -0.000 0.000 0.275 2077 S C -1.114 173.358 174.600 -0.214 0.000 1.161 2077 S CA -0.926 57.169 58.200 -0.175 0.000 0.969 2077 S CB 0.930 64.057 63.200 -0.122 0.000 1.059 2077 S HN 0.394 nan 8.310 nan 0.000 0.482 2078 L N 5.122 126.236 121.223 -0.181 0.000 2.283 2078 L HA 0.380 4.720 4.340 -0.000 0.000 0.287 2078 L C 0.424 177.232 176.870 -0.103 0.000 1.073 2078 L CA -0.696 53.996 54.840 -0.246 0.000 0.822 2078 L CB 0.903 42.765 42.059 -0.329 0.000 1.186 2078 L HN 0.655 nan 8.230 nan 0.000 0.436 2079 Q N 1.291 121.025 119.800 -0.109 0.000 2.382 2079 Q HA 0.094 4.433 4.340 -0.000 0.000 0.229 2079 Q C 1.336 177.419 176.000 0.138 0.000 1.006 2079 Q CA 0.018 55.831 55.803 0.018 0.000 0.916 2079 Q CB 0.901 29.649 28.738 0.017 0.000 1.235 2079 Q HN 0.742 nan 8.270 nan 0.000 0.512 2080 S N 0.337 116.170 115.700 0.221 0.000 2.382 2080 S HA -0.173 4.297 4.470 -0.000 0.000 0.228 2080 S C 1.170 175.975 174.600 0.342 0.000 1.027 2080 S CA 1.344 59.754 58.200 0.349 0.000 0.991 2080 S CB -0.112 63.188 63.200 0.168 0.000 0.823 2080 S HN 0.728 nan 8.310 nan 0.000 0.469 2081 E N 1.581 121.894 120.200 0.189 0.000 2.512 2081 E HA -0.073 4.277 4.350 -0.000 0.000 0.195 2081 E C -0.101 176.595 176.600 0.161 0.000 1.083 2081 E CA 0.548 57.045 56.400 0.162 0.000 0.873 2081 E CB -0.361 29.408 29.700 0.116 0.000 0.897 2081 E HN 0.453 nan 8.360 nan 0.000 0.514 2082 D N 0.119 120.577 120.400 0.097 0.000 2.367 2082 D HA 0.081 4.721 4.640 -0.000 0.000 0.207 2082 D C -0.360 175.933 176.300 -0.012 0.000 1.034 2082 D CA 0.050 54.080 54.000 0.049 0.000 0.861 2082 D CB -0.175 40.526 40.800 -0.164 0.000 0.943 2082 D HN 0.139 nan 8.370 nan 0.000 0.515 2083 F N 1.196 121.255 119.950 0.181 0.000 2.471 2083 F HA 0.487 5.014 4.527 -0.000 0.000 0.365 2083 F C 0.928 176.832 175.800 0.173 0.000 1.095 2083 F CA -0.300 57.809 58.000 0.181 0.000 1.174 2083 F CB 0.673 39.737 39.000 0.108 0.000 1.105 2083 F HN -0.154 nan 8.300 nan 0.000 0.535 2084 A N 1.934 124.966 122.820 0.353 0.000 2.809 2084 A HA 0.778 5.098 4.320 -0.000 0.000 0.310 2084 A C -1.693 175.975 177.584 0.140 0.000 1.138 2084 A CA -0.741 51.386 52.037 0.151 0.000 0.610 2084 A CB 0.550 19.511 19.000 -0.065 0.000 1.432 2084 A HN 0.249 nan 8.150 nan 0.000 0.597 2085 V N 0.401 120.279 119.914 -0.060 0.000 2.483 2085 V HA 0.568 4.688 4.120 -0.000 0.000 0.295 2085 V C -1.349 174.565 176.094 -0.300 0.000 1.035 2085 V CA -0.174 62.075 62.300 -0.086 0.000 0.896 2085 V CB 0.977 32.720 31.823 -0.134 0.000 0.986 2085 V HN 0.650 nan 8.190 nan 0.000 0.447 2086 Y N 3.289 123.498 120.300 -0.152 0.000 2.376 2086 Y HA 0.660 5.210 4.550 -0.000 0.000 0.340 2086 Y C -0.685 175.166 175.900 -0.082 0.000 0.965 2086 Y CA -0.672 57.438 58.100 0.018 0.000 1.078 2086 Y CB 1.825 40.404 38.460 0.199 0.000 1.193 2086 Y HN 0.517 nan 8.280 nan 0.000 0.452 2087 Y N 1.696 122.274 120.300 0.464 0.000 2.468 2087 Y HA 0.566 5.116 4.550 -0.000 0.000 0.342 2087 Y C 0.013 176.082 175.900 0.282 0.000 1.021 2087 Y CA -1.621 56.695 58.100 0.360 0.000 1.079 2087 Y CB 1.515 40.166 38.460 0.318 0.000 1.226 2087 Y HN 0.722 nan 8.280 nan 0.000 0.460 2088 c N 1.776 120.447 118.600 0.118 0.000 2.411 2088 c HA 0.780 5.349 4.570 -0.000 0.000 0.330 2088 c C -0.607 173.421 174.090 -0.104 0.000 1.224 2088 c CA -0.806 55.288 56.329 -0.393 0.000 1.770 2088 c CB 0.912 42.760 42.510 -1.104 0.000 2.297 2088 c HN 0.902 nan 8.230 nan 0.000 0.507 2089 Q N 2.165 121.862 119.800 -0.172 0.000 2.353 2089 Q HA 0.572 4.912 4.340 -0.000 0.000 0.268 2089 Q C -1.035 174.814 176.000 -0.252 0.000 1.045 2089 Q CA -0.144 55.487 55.803 -0.288 0.000 0.811 2089 Q CB 1.915 30.407 28.738 -0.410 0.000 1.305 2089 Q HN 0.924 nan 8.270 nan 0.000 0.447 2090 Q N 2.190 121.837 119.800 -0.256 0.000 2.245 2090 Q HA 0.374 4.714 4.340 -0.000 0.000 0.256 2090 Q C -1.459 174.419 176.000 -0.203 0.000 0.942 2090 Q CA -0.442 55.196 55.803 -0.275 0.000 0.896 2090 Q CB 0.922 29.540 28.738 -0.201 0.000 1.272 2090 Q HN 0.666 nan 8.270 nan 0.000 0.442 2091 Y N 0.587 120.644 120.300 -0.404 0.000 2.712 2091 Y HA 0.481 5.030 4.550 -0.000 0.000 0.287 2091 Y C -0.300 175.383 175.900 -0.361 0.000 0.944 2091 Y CA -0.745 56.856 58.100 -0.833 0.000 1.122 2091 Y CB -0.152 37.542 38.460 -1.276 0.000 1.182 2091 Y HN 0.791 nan 8.280 nan 0.000 0.632 2092 N N 1.346 119.997 118.700 -0.081 0.000 2.508 2092 N HA -0.082 4.658 4.740 -0.000 0.000 0.186 2092 N C -0.072 175.555 175.510 0.196 0.000 1.034 2092 N CA 0.532 53.572 53.050 -0.016 0.000 0.885 2092 N CB 0.216 38.657 38.487 -0.076 0.000 1.135 2092 N HN 0.607 nan 8.380 nan 0.000 0.435 2093 N N 0.049 118.904 118.700 0.258 0.000 2.326 2093 N HA -0.026 4.713 4.740 -0.000 0.000 0.239 2093 N C -0.761 175.003 175.510 0.423 0.000 1.301 2093 N CA 0.038 53.247 53.050 0.265 0.000 0.909 2093 N CB 0.251 38.834 38.487 0.160 0.000 1.156 2093 N HN 0.275 nan 8.380 nan 0.000 0.462 2094 W N -0.039 121.302 121.300 0.070 0.000 3.573 2094 W HA 0.309 4.969 4.660 -0.000 0.000 0.306 2094 W C -2.486 174.043 176.519 0.017 0.000 1.227 2094 W CA -1.266 56.107 57.345 0.046 0.000 1.212 2094 W CB 1.151 30.645 29.460 0.058 0.000 1.331 2094 W HN 0.493 nan 8.180 nan 0.000 0.524 2095 P HA 0.055 nan 4.420 nan 0.000 0.270 2095 P C -2.529 174.283 177.300 -0.814 0.000 1.216 2095 P CA -0.267 62.033 63.100 -1.334 0.000 0.788 2095 P CB -0.120 31.106 31.700 -0.790 0.000 0.883 2096 P HA 0.204 nan 4.420 nan 0.000 0.281 2096 P C -0.834 176.109 177.300 -0.595 0.000 1.286 2096 P CA -0.016 62.703 63.100 -0.635 0.000 0.772 2096 P CB 0.632 31.870 31.700 -0.769 0.000 0.862 2097 R N 3.570 123.860 120.500 -0.350 0.000 2.585 2097 R HA 0.324 4.663 4.340 -0.000 0.000 0.278 2097 R C -0.467 175.827 176.300 -0.010 0.000 1.663 2097 R CA -0.578 55.392 56.100 -0.217 0.000 1.592 2097 R CB 0.310 30.540 30.300 -0.117 0.000 1.200 2097 R HN 0.366 nan 8.270 nan 0.000 0.611 2098 Y N 0.963 121.251 120.300 -0.021 0.000 2.336 2098 Y HA 0.307 4.857 4.550 -0.000 0.000 0.331 2098 Y C 1.294 177.146 175.900 -0.081 0.000 1.211 2098 Y CA -0.965 57.109 58.100 -0.043 0.000 1.346 2098 Y CB 1.007 39.435 38.460 -0.053 0.000 1.271 2098 Y HN 0.315 nan 8.280 nan 0.000 0.538 2099 T N -0.311 114.269 114.554 0.043 0.000 2.900 2099 T HA 0.723 5.073 4.350 -0.000 0.000 0.295 2099 T C -0.942 173.681 174.700 -0.128 0.000 1.044 2099 T CA -0.849 61.256 62.100 0.008 0.000 0.995 2099 T CB 1.313 70.208 68.868 0.046 0.000 1.072 2099 T HN 0.212 nan 8.240 nan 0.000 0.473 2100 F N 0.550 120.509 119.950 0.013 0.000 2.450 2100 F HA 0.707 5.234 4.527 -0.000 0.000 0.328 2100 F C 1.333 177.153 175.800 0.032 0.000 1.068 2100 F CA -0.269 57.730 58.000 -0.001 0.000 1.007 2100 F CB 1.340 40.288 39.000 -0.087 0.000 1.251 2100 F HN 0.980 nan 8.300 nan 0.000 0.492 2101 G N 0.063 109.049 108.800 0.309 0.000 2.580 2101 G HA2 0.217 4.176 3.960 -0.000 0.000 0.278 2101 G HA3 0.217 4.176 3.960 -0.000 0.000 0.278 2101 G C 0.097 175.209 174.900 0.353 0.000 1.212 2101 G CA -0.421 44.834 45.100 0.259 0.000 0.939 2101 G HN 0.513 nan 8.290 nan 0.000 0.513 2102 Q N -0.289 119.676 119.800 0.275 0.000 2.444 2102 Q HA 0.186 4.526 4.340 -0.000 0.000 0.206 2102 Q C 1.273 177.498 176.000 0.375 0.000 0.948 2102 Q CA 0.759 56.733 55.803 0.284 0.000 0.946 2102 Q CB 0.026 28.868 28.738 0.173 0.000 1.027 2102 Q HN 1.149 nan 8.270 nan 0.000 0.513 2103 G N 0.459 109.453 108.800 0.324 0.000 2.712 2103 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.686 2103 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.686 2103 G C -0.689 174.214 174.900 0.005 0.000 1.321 2103 G CA -0.439 44.587 45.100 -0.123 0.000 0.813 2103 G HN 0.082 nan 8.290 nan 0.000 0.599 2104 T N 1.154 115.712 114.554 0.007 0.000 2.824 2104 T HA 0.610 4.960 4.350 -0.000 0.000 0.282 2104 T C 0.399 175.158 174.700 0.099 0.000 0.993 2104 T CA -0.621 61.535 62.100 0.092 0.000 0.967 2104 T CB 1.640 70.597 68.868 0.149 0.000 0.960 2104 T HN 0.719 nan 8.240 nan 0.000 0.441 2105 R N 2.991 123.552 120.500 0.101 0.000 2.207 2105 R HA 0.490 4.830 4.340 -0.000 0.000 0.334 2105 R C -1.117 175.290 176.300 0.180 0.000 1.013 2105 R CA -0.718 55.461 56.100 0.132 0.000 0.858 2105 R CB 0.247 30.610 30.300 0.104 0.000 1.094 2105 R HN 0.365 nan 8.270 nan 0.000 0.457 2106 L N 4.935 126.311 121.223 0.254 0.000 2.272 2106 L HA 0.347 4.687 4.340 -0.000 0.000 0.289 2106 L C -0.741 176.374 176.870 0.408 0.000 1.032 2106 L CA 0.089 55.099 54.840 0.283 0.000 0.810 2106 L CB 1.270 43.482 42.059 0.255 0.000 1.205 2106 L HN 0.749 nan 8.230 nan 0.000 0.422 2107 E N 4.343 124.790 120.200 0.412 0.000 2.367 2107 E HA 0.527 4.877 4.350 -0.000 0.000 0.273 2107 E C -1.078 175.608 176.600 0.144 0.000 0.903 2107 E CA -0.893 55.702 56.400 0.325 0.000 0.764 2107 E CB 1.427 31.286 29.700 0.266 0.000 1.252 2107 E HN 0.478 nan 8.360 nan 0.000 0.446 2108 I N 1.922 122.249 120.570 -0.405 0.000 2.618 2108 I HA 0.069 4.239 4.170 -0.000 0.000 0.284 2108 I C 0.378 176.361 176.117 -0.224 0.000 1.146 2108 I CA -0.032 60.853 61.300 -0.693 0.000 1.425 2108 I CB 0.377 37.867 38.000 -0.851 0.000 1.383 2108 I HN 0.528 nan 8.210 nan 0.000 0.562 2109 K N 7.860 128.170 120.400 -0.151 0.000 2.185 2109 K HA 0.598 4.918 4.320 -0.000 0.000 0.269 2109 K C -0.535 175.876 176.600 -0.316 0.000 0.987 2109 K CA -0.663 55.573 56.287 -0.085 0.000 0.865 2109 K CB 1.112 33.650 32.500 0.064 0.000 1.090 2109 K HN 0.764 nan 8.250 nan 0.000 0.450 2110 R N 0.399 120.498 120.500 -0.668 0.000 2.846 2110 R HA 0.404 4.744 4.340 -0.000 0.000 0.263 2110 R C -1.006 175.098 176.300 -0.326 0.000 1.080 2110 R CA -0.989 54.788 56.100 -0.538 0.000 0.961 2110 R CB 0.231 30.162 30.300 -0.614 0.000 1.231 2110 R HN 0.566 nan 8.270 nan 0.000 0.465 2111 T N -0.556 113.899 114.554 -0.165 0.000 2.926 2111 T HA 0.183 4.533 4.350 -0.000 0.000 0.307 2111 T C 0.680 175.439 174.700 0.097 0.000 1.059 2111 T CA -0.791 61.302 62.100 -0.012 0.000 1.122 2111 T CB 0.804 69.666 68.868 -0.010 0.000 0.972 2111 T HN 0.311 nan 8.240 nan 0.000 0.545 2112 V N 2.168 122.195 119.914 0.188 0.000 2.617 2112 V HA 0.379 4.498 4.120 -0.000 0.000 0.304 2112 V C 0.697 176.934 176.094 0.240 0.000 1.040 2112 V CA 0.399 62.869 62.300 0.284 0.000 1.149 2112 V CB -0.079 31.861 31.823 0.196 0.000 0.914 2112 V HN 1.226 nan 8.190 nan 0.000 0.487 2113 A N 5.356 128.372 122.820 0.327 0.000 2.357 2113 A HA 0.813 5.133 4.320 -0.000 0.000 0.295 2113 A C 0.009 177.734 177.584 0.235 0.000 1.121 2113 A CA -0.137 52.036 52.037 0.228 0.000 0.742 2113 A CB 1.157 20.258 19.000 0.168 0.000 1.181 2113 A HN 1.292 nan 8.150 nan 0.000 0.454 2114 A N 4.319 127.238 122.820 0.165 0.000 2.407 2114 A HA 0.686 5.006 4.320 -0.000 0.000 0.248 2114 A C -2.202 175.382 177.584 -0.001 0.000 1.082 2114 A CA -1.068 51.020 52.037 0.085 0.000 0.785 2114 A CB -0.278 18.774 19.000 0.085 0.000 1.020 2114 A HN 0.598 nan 8.150 nan 0.000 0.489 2115 P HA 0.257 nan 4.420 nan 0.000 0.281 2115 P C -0.758 176.473 177.300 -0.115 0.000 1.249 2115 P CA -0.322 62.713 63.100 -0.109 0.000 0.810 2115 P CB 1.148 32.593 31.700 -0.426 0.000 1.008 2116 S N 0.843 116.502 115.700 -0.068 0.000 2.452 2116 S HA 0.318 4.788 4.470 -0.000 0.000 0.284 2116 S C 0.274 174.619 174.600 -0.425 0.000 1.171 2116 S CA -0.709 57.355 58.200 -0.226 0.000 1.064 2116 S CB 0.425 63.587 63.200 -0.063 0.000 0.967 2116 S HN 0.223 nan 8.310 nan 0.000 0.484 2117 V N 4.462 124.036 119.914 -0.566 0.000 2.407 2117 V HA 0.483 4.603 4.120 -0.000 0.000 0.278 2117 V C -0.681 175.002 176.094 -0.685 0.000 1.037 2117 V CA -0.419 61.605 62.300 -0.460 0.000 0.900 2117 V CB -0.016 31.632 31.823 -0.291 0.000 0.983 2117 V HN 0.778 nan 8.190 nan 0.000 0.459 2118 F N 4.681 124.624 119.950 -0.012 0.000 2.532 2118 F HA 0.684 5.211 4.527 -0.000 0.000 0.321 2118 F C -0.134 175.658 175.800 -0.014 0.000 1.089 2118 F CA -0.699 57.274 58.000 -0.045 0.000 0.926 2118 F CB 2.071 41.059 39.000 -0.019 0.000 1.168 2118 F HN 0.318 nan 8.300 nan 0.000 0.459 2119 I N 2.910 123.522 120.570 0.070 0.000 2.499 2119 I HA 0.476 4.646 4.170 -0.000 0.000 0.288 2119 I C -1.776 174.351 176.117 0.017 0.000 1.048 2119 I CA -0.547 60.856 61.300 0.171 0.000 1.062 2119 I CB 1.054 39.207 38.000 0.255 0.000 1.238 2119 I HN 0.429 nan 8.210 nan 0.000 0.426 2120 F N 8.375 128.476 119.950 0.252 0.000 2.411 2120 F HA 0.546 5.073 4.527 -0.000 0.000 0.352 2120 F C -2.117 173.733 175.800 0.083 0.000 1.123 2120 F CA -2.129 55.937 58.000 0.111 0.000 1.044 2120 F CB 1.116 40.165 39.000 0.082 0.000 1.135 2120 F HN 0.289 nan 8.300 nan 0.000 0.461 2121 P HA 0.091 nan 4.420 nan 0.000 0.270 2121 P C -2.447 174.852 177.300 -0.002 0.000 1.223 2121 P CA -0.953 62.006 63.100 -0.236 0.000 0.785 2121 P CB -0.135 31.131 31.700 -0.724 0.000 0.923 2122 P HA 0.021 nan 4.420 nan 0.000 0.269 2122 P C -0.302 176.960 177.300 -0.064 0.000 1.215 2122 P CA 0.081 63.128 63.100 -0.088 0.000 0.780 2122 P CB 0.257 31.796 31.700 -0.268 0.000 0.898 2123 S N 0.613 116.276 115.700 -0.061 0.000 2.603 2123 S HA 0.115 4.585 4.470 -0.000 0.000 0.268 2123 S C 0.802 175.379 174.600 -0.039 0.000 1.317 2123 S CA -0.345 57.831 58.200 -0.041 0.000 1.012 2123 S CB 0.486 63.662 63.200 -0.040 0.000 0.926 2123 S HN 0.306 nan 8.310 nan 0.000 0.539 2124 D N 0.875 121.261 120.400 -0.023 0.000 2.097 2124 D HA -0.115 4.524 4.640 -0.000 0.000 0.195 2124 D C 1.819 178.106 176.300 -0.021 0.000 0.989 2124 D CA 1.658 55.649 54.000 -0.014 0.000 0.827 2124 D CB -0.349 40.447 40.800 -0.006 0.000 0.966 2124 D HN 0.877 nan 8.370 nan 0.000 0.456 2125 E N 0.134 120.319 120.200 -0.024 0.000 2.130 2125 E HA -0.275 4.075 4.350 -0.000 0.000 0.196 2125 E C 1.963 178.542 176.600 -0.034 0.000 0.998 2125 E CA 1.200 57.585 56.400 -0.025 0.000 0.806 2125 E CB 0.065 29.750 29.700 -0.026 0.000 0.738 2125 E HN 0.297 nan 8.360 nan 0.000 0.459 2126 Q N -0.231 119.541 119.800 -0.047 0.000 1.994 2126 Q HA -0.150 4.190 4.340 -0.000 0.000 0.198 2126 Q C 2.291 178.249 176.000 -0.069 0.000 0.976 2126 Q CA 0.866 56.632 55.803 -0.063 0.000 0.828 2126 Q CB -0.076 28.612 28.738 -0.083 0.000 0.894 2126 Q HN 0.266 nan 8.270 nan 0.000 0.432 2127 L N 1.631 122.808 121.223 -0.078 0.000 2.151 2127 L HA -0.260 4.080 4.340 -0.000 0.000 0.215 2127 L C 2.306 179.156 176.870 -0.032 0.000 1.084 2127 L CA 1.941 56.740 54.840 -0.067 0.000 0.764 2127 L CB -0.648 41.392 42.059 -0.032 0.000 0.891 2127 L HN 0.181 nan 8.230 nan 0.000 0.435 2128 K N -0.817 119.568 120.400 -0.025 0.000 2.211 2128 K HA -0.099 4.221 4.320 -0.000 0.000 0.203 2128 K C 2.072 178.661 176.600 -0.019 0.000 1.050 2128 K CA 1.299 57.578 56.287 -0.015 0.000 0.945 2128 K CB -0.134 32.358 32.500 -0.013 0.000 0.732 2128 K HN 0.449 nan 8.250 nan 0.000 0.451 2129 S N -2.080 113.603 115.700 -0.029 0.000 2.575 2129 S HA 0.248 4.718 4.470 -0.000 0.000 0.215 2129 S C 1.354 175.937 174.600 -0.029 0.000 0.966 2129 S CA 0.408 58.591 58.200 -0.028 0.000 0.911 2129 S CB 0.425 63.605 63.200 -0.033 0.000 0.780 2129 S HN 0.520 nan 8.310 nan 0.000 0.514 2130 G N 1.156 109.936 108.800 -0.033 0.000 2.659 2130 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.202 2130 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.202 2130 G C 0.382 175.254 174.900 -0.047 0.000 1.186 2130 G CA 0.027 45.109 45.100 -0.029 0.000 0.783 2130 G HN 1.165 nan 8.290 nan 0.000 0.521 2131 T N -0.830 113.686 114.554 -0.064 0.000 2.847 2131 T HA 0.781 5.131 4.350 -0.000 0.000 0.279 2131 T C 0.027 174.634 174.700 -0.154 0.000 0.984 2131 T CA 0.639 62.685 62.100 -0.090 0.000 0.988 2131 T CB 2.057 70.879 68.868 -0.076 0.000 1.040 2131 T HN 2.002 nan 8.240 nan 0.000 0.528 2132 A N 1.250 123.941 122.820 -0.216 0.000 2.530 2132 A HA 0.616 4.936 4.320 -0.000 0.000 0.279 2132 A C -0.188 177.208 177.584 -0.313 0.000 1.109 2132 A CA -0.796 51.024 52.037 -0.362 0.000 0.763 2132 A CB 1.088 19.650 19.000 -0.730 0.000 1.257 2132 A HN 0.715 nan 8.150 nan 0.000 0.424 2133 S N 0.713 116.278 115.700 -0.225 0.000 2.489 2133 S HA 0.642 5.112 4.470 -0.000 0.000 0.291 2133 S C -0.165 174.357 174.600 -0.130 0.000 1.151 2133 S CA -0.456 57.644 58.200 -0.167 0.000 1.082 2133 S CB 1.492 64.630 63.200 -0.103 0.000 1.019 2133 S HN 0.640 nan 8.310 nan 0.000 0.492 2134 V N 3.578 123.415 119.914 -0.129 0.000 2.495 2134 V HA 0.464 4.584 4.120 -0.000 0.000 0.298 2134 V C -0.583 175.616 176.094 0.175 0.000 1.031 2134 V CA -0.644 61.672 62.300 0.026 0.000 0.871 2134 V CB 1.923 33.707 31.823 -0.065 0.000 0.988 2134 V HN 0.666 nan 8.190 nan 0.000 0.432 2135 V N 4.042 124.185 119.914 0.381 0.000 2.334 2135 V HA 0.291 4.411 4.120 -0.000 0.000 0.281 2135 V C -0.037 176.418 176.094 0.603 0.000 1.016 2135 V CA -0.492 62.075 62.300 0.445 0.000 0.832 2135 V CB 1.415 33.387 31.823 0.248 0.000 0.999 2135 V HN 1.000 nan 8.190 nan 0.000 0.439 2136 c N 7.815 126.778 118.600 0.604 0.000 2.265 2136 c HA 0.756 5.325 4.570 -0.000 0.000 0.332 2136 c C -0.264 173.956 174.090 0.216 0.000 1.248 2136 c CA -0.541 55.957 56.329 0.281 0.000 1.727 2136 c CB -0.099 42.272 42.510 -0.231 0.000 2.348 2136 c HN 0.814 nan 8.230 nan 0.000 0.519 2137 L N 6.943 128.315 121.223 0.247 0.000 2.325 2137 L HA 0.801 5.141 4.340 -0.000 0.000 0.278 2137 L C -1.188 175.769 176.870 0.145 0.000 1.023 2137 L CA -0.226 54.765 54.840 0.252 0.000 0.811 2137 L CB 1.531 43.836 42.059 0.410 0.000 1.249 2137 L HN 0.565 nan 8.230 nan 0.000 0.431 2138 L N 4.856 126.142 121.223 0.106 0.000 2.353 2138 L HA 0.504 4.844 4.340 -0.000 0.000 0.270 2138 L C -0.426 176.570 176.870 0.210 0.000 1.003 2138 L CA -0.207 54.615 54.840 -0.029 0.000 0.862 2138 L CB 0.722 42.547 42.059 -0.390 0.000 1.221 2138 L HN 0.577 nan 8.230 nan 0.000 0.430 2139 N N 2.331 121.184 118.700 0.254 0.000 2.455 2139 N HA 0.238 4.978 4.740 -0.000 0.000 0.280 2139 N C -0.360 175.355 175.510 0.342 0.000 1.055 2139 N CA -0.253 52.996 53.050 0.331 0.000 0.961 2139 N CB 0.463 39.169 38.487 0.365 0.000 1.121 2139 N HN 0.459 nan 8.380 nan 0.000 0.476 2140 N N 1.256 120.139 118.700 0.305 0.000 2.629 2140 N HA -0.234 4.505 4.740 -0.000 0.000 0.278 2140 N C -1.248 174.394 175.510 0.219 0.000 1.102 2140 N CA 0.869 54.022 53.050 0.173 0.000 0.759 2140 N CB -1.529 37.020 38.487 0.104 0.000 0.911 2140 N HN 0.415 nan 8.380 nan 0.000 0.553 2141 F N -1.518 118.455 119.950 0.039 0.000 2.618 2141 F HA 0.889 5.416 4.527 -0.000 0.000 0.332 2141 F C -0.285 175.630 175.800 0.192 0.000 1.061 2141 F CA -1.764 56.224 58.000 -0.019 0.000 0.974 2141 F CB 1.277 40.081 39.000 -0.328 0.000 1.310 2141 F HN 0.087 nan 8.300 nan 0.000 0.491 2142 Y N 1.239 121.661 120.300 0.204 0.000 2.521 2142 Y HA 0.518 5.068 4.550 -0.000 0.000 0.328 2142 Y C -3.080 173.099 175.900 0.465 0.000 1.151 2142 Y CA -2.186 56.067 58.100 0.256 0.000 1.054 2142 Y CB 2.341 40.855 38.460 0.089 0.000 1.338 2142 Y HN 0.535 nan 8.280 nan 0.000 0.453 2143 P HA 0.189 nan 4.420 nan 0.000 0.279 2143 P C 0.134 177.360 177.300 -0.123 0.000 1.282 2143 P CA -0.154 62.447 63.100 -0.831 0.000 0.788 2143 P CB 1.158 32.496 31.700 -0.604 0.000 1.139 2144 R N -0.208 120.124 120.500 -0.279 0.000 2.115 2144 R HA -0.082 4.258 4.340 -0.000 0.000 0.230 2144 R C 0.000 176.337 176.300 0.060 0.000 1.111 2144 R CA 1.015 56.952 56.100 -0.273 0.000 0.976 2144 R CB -0.333 29.520 30.300 -0.746 0.000 0.870 2144 R HN 0.449 nan 8.270 nan 0.000 0.445 2145 E N 0.281 120.492 120.200 0.017 0.000 2.442 2145 E HA 0.231 4.581 4.350 -0.000 0.000 0.262 2145 E C -0.744 175.953 176.600 0.162 0.000 1.004 2145 E CA 0.877 57.304 56.400 0.046 0.000 0.928 2145 E CB 0.965 30.646 29.700 -0.031 0.000 0.937 2145 E HN 0.432 nan 8.360 nan 0.000 0.446 2146 A N 2.368 125.246 122.820 0.096 0.000 2.590 2146 A HA 0.545 4.865 4.320 -0.000 0.000 0.294 2146 A C -1.328 176.254 177.584 -0.003 0.000 1.046 2146 A CA -0.865 51.211 52.037 0.066 0.000 0.684 2146 A CB 1.249 20.270 19.000 0.035 0.000 1.279 2146 A HN 0.403 nan 8.150 nan 0.000 0.415 2147 K N 0.995 121.374 120.400 -0.036 0.000 2.376 2147 K HA 0.668 4.988 4.320 -0.000 0.000 0.257 2147 K C -1.445 175.100 176.600 -0.091 0.000 0.939 2147 K CA -0.480 55.778 56.287 -0.048 0.000 0.809 2147 K CB 1.738 34.213 32.500 -0.041 0.000 1.121 2147 K HN 0.562 nan 8.250 nan 0.000 0.425 2148 V N 5.189 125.043 119.914 -0.099 0.000 2.468 2148 V HA 0.141 4.261 4.120 -0.000 0.000 0.256 2148 V C -0.456 175.504 176.094 -0.223 0.000 0.998 2148 V CA -0.847 61.342 62.300 -0.185 0.000 1.114 2148 V CB 0.548 32.254 31.823 -0.195 0.000 1.378 2148 V HN 0.769 nan 8.190 nan 0.000 0.573 2149 Q N 0.771 120.474 119.800 -0.161 0.000 2.337 2149 Q HA 0.203 4.543 4.340 -0.000 0.000 0.270 2149 Q C -0.930 174.976 176.000 -0.157 0.000 1.002 2149 Q CA 0.172 55.920 55.803 -0.091 0.000 0.888 2149 Q CB 1.226 29.939 28.738 -0.040 0.000 1.222 2149 Q HN 0.623 nan 8.270 nan 0.000 0.400 2150 W N 1.886 123.187 121.300 0.001 0.000 2.376 2150 W HA 0.318 4.978 4.660 -0.000 0.000 0.322 2150 W C 0.160 176.664 176.519 -0.025 0.000 1.160 2150 W CA -0.466 56.882 57.345 0.004 0.000 1.218 2150 W CB 1.055 30.534 29.460 0.031 0.000 1.205 2150 W HN 0.280 nan 8.180 nan 0.000 0.559 2151 K N 2.934 123.461 120.400 0.211 0.000 2.656 2151 K HA 0.333 4.653 4.320 -0.000 0.000 0.241 2151 K C -1.291 175.300 176.600 -0.015 0.000 0.967 2151 K CA -0.717 55.605 56.287 0.059 0.000 0.946 2151 K CB 1.696 34.194 32.500 -0.004 0.000 1.164 2151 K HN 0.154 nan 8.250 nan 0.000 0.459 2152 V N 3.397 123.252 119.914 -0.098 0.000 2.432 2152 V HA 0.010 4.130 4.120 -0.000 0.000 0.271 2152 V C 0.461 176.344 176.094 -0.352 0.000 1.046 2152 V CA -0.087 62.023 62.300 -0.318 0.000 0.945 2152 V CB 0.766 32.351 31.823 -0.397 0.000 0.992 2152 V HN 0.829 nan 8.190 nan 0.000 0.471 2153 D N 4.400 124.588 120.400 -0.354 0.000 2.701 2153 D HA -0.226 4.413 4.640 -0.000 0.000 0.235 2153 D C 0.842 177.051 176.300 -0.151 0.000 1.155 2153 D CA 1.347 55.211 54.000 -0.228 0.000 0.649 2153 D CB -0.903 39.788 40.800 -0.183 0.000 1.050 2153 D HN 0.941 nan 8.370 nan 0.000 0.425 2154 N N -1.976 116.647 118.700 -0.129 0.000 2.776 2154 N HA -0.229 4.511 4.740 -0.000 0.000 0.249 2154 N C -0.949 174.513 175.510 -0.080 0.000 1.111 2154 N CA 1.205 54.204 53.050 -0.085 0.000 0.711 2154 N CB -0.945 37.501 38.487 -0.067 0.000 1.065 2154 N HN 0.527 nan 8.380 nan 0.000 0.556 2155 A N 0.439 123.198 122.820 -0.101 0.000 2.310 2155 A HA 0.506 4.825 4.320 -0.000 0.000 0.304 2155 A C 0.021 177.573 177.584 -0.053 0.000 1.231 2155 A CA -0.620 51.363 52.037 -0.089 0.000 0.799 2155 A CB 0.842 19.756 19.000 -0.145 0.000 1.162 2155 A HN 0.316 nan 8.150 nan 0.000 0.486 2156 L N 3.268 124.476 121.223 -0.025 0.000 2.654 2156 L HA 0.038 4.377 4.340 -0.000 0.000 0.271 2156 L C -0.076 176.804 176.870 0.017 0.000 1.169 2156 L CA 0.723 55.566 54.840 0.005 0.000 0.947 2156 L CB 0.143 42.203 42.059 0.002 0.000 1.232 2156 L HN 0.709 nan 8.230 nan 0.000 0.486 2157 Q N 3.203 123.036 119.800 0.055 0.000 2.382 2157 Q HA 0.340 4.679 4.340 -0.000 0.000 0.229 2157 Q C -0.332 175.707 176.000 0.065 0.000 1.006 2157 Q CA -0.117 55.722 55.803 0.059 0.000 0.916 2157 Q CB 1.494 30.292 28.738 0.100 0.000 1.235 2157 Q HN 0.666 nan 8.270 nan 0.000 0.512 2158 S N -1.500 114.230 115.700 0.050 0.000 2.543 2158 S HA 0.482 4.952 4.470 -0.000 0.000 0.273 2158 S C -0.117 174.507 174.600 0.039 0.000 1.152 2158 S CA 0.180 58.408 58.200 0.047 0.000 0.910 2158 S CB 0.969 64.188 63.200 0.032 0.000 1.105 2158 S HN 0.886 nan 8.310 nan 0.000 0.465 2159 G N 3.777 112.604 108.800 0.044 0.000 2.422 2159 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.301 2159 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.301 2159 G C 0.165 175.079 174.900 0.024 0.000 0.981 2159 G CA 0.885 46.005 45.100 0.035 0.000 0.994 2159 G HN 1.209 nan 8.290 nan 0.000 0.514 2160 N N -1.442 117.270 118.700 0.021 0.000 2.387 2160 N HA 0.288 5.028 4.740 -0.000 0.000 0.259 2160 N C -0.080 175.404 175.510 -0.044 0.000 1.369 2160 N CA 0.512 53.556 53.050 -0.010 0.000 0.867 2160 N CB 0.146 38.623 38.487 -0.017 0.000 1.341 2160 N HN 0.995 nan 8.380 nan 0.000 0.495 2161 S N -1.102 114.599 115.700 0.002 0.000 2.565 2161 S HA 0.537 5.007 4.470 -0.000 0.000 0.269 2161 S C -1.495 173.156 174.600 0.086 0.000 1.153 2161 S CA -0.750 57.456 58.200 0.010 0.000 0.835 2161 S CB 2.428 65.638 63.200 0.017 0.000 1.122 2161 S HN 0.102 nan 8.310 nan 0.000 0.462 2162 Q N 0.408 120.269 119.800 0.102 0.000 2.372 2162 Q HA 0.470 4.810 4.340 -0.000 0.000 0.273 2162 Q C -1.088 174.990 176.000 0.131 0.000 1.078 2162 Q CA -0.673 55.190 55.803 0.098 0.000 0.806 2162 Q CB 2.598 31.372 28.738 0.060 0.000 1.332 2162 Q HN 0.750 nan 8.270 nan 0.000 0.435 2163 E N 0.536 120.805 120.200 0.114 0.000 2.250 2163 E HA 0.580 4.930 4.350 -0.000 0.000 0.265 2163 E C -0.909 175.747 176.600 0.093 0.000 1.033 2163 E CA -0.575 55.894 56.400 0.114 0.000 0.888 2163 E CB 1.963 31.721 29.700 0.097 0.000 1.151 2163 E HN 0.287 nan 8.360 nan 0.000 0.412 2164 S N 0.654 116.414 115.700 0.099 0.000 2.592 2164 S HA 0.360 4.829 4.470 -0.000 0.000 0.275 2164 S C -1.442 173.220 174.600 0.104 0.000 1.169 2164 S CA -0.663 57.589 58.200 0.087 0.000 0.958 2164 S CB 1.042 64.290 63.200 0.079 0.000 1.095 2164 S HN 0.236 nan 8.310 nan 0.000 0.471 2165 V N 3.899 123.866 119.914 0.088 0.000 2.715 2165 V HA 0.663 4.782 4.120 -0.000 0.000 0.310 2165 V C 0.819 176.973 176.094 0.100 0.000 1.054 2165 V CA -0.669 61.691 62.300 0.100 0.000 0.928 2165 V CB 1.939 33.786 31.823 0.040 0.000 1.007 2165 V HN 0.997 nan 8.190 nan 0.000 0.437 2166 T N 0.273 114.910 114.554 0.139 0.000 2.816 2166 T HA 0.423 4.772 4.350 -0.000 0.000 0.282 2166 T C 0.173 174.990 174.700 0.195 0.000 0.993 2166 T CA -0.661 61.523 62.100 0.140 0.000 0.994 2166 T CB 0.943 69.887 68.868 0.127 0.000 1.025 2166 T HN 0.566 nan 8.240 nan 0.000 0.529 2167 E N 0.450 120.741 120.200 0.152 0.000 2.563 2167 E HA 0.036 4.386 4.350 -0.000 0.000 0.260 2167 E C 0.164 176.877 176.600 0.187 0.000 1.391 2167 E CA -0.120 56.387 56.400 0.178 0.000 1.079 2167 E CB 0.176 29.934 29.700 0.097 0.000 0.984 2167 E HN 0.751 nan 8.360 nan 0.000 0.563 2168 Q N 1.095 120.940 119.800 0.074 0.000 2.286 2168 Q HA 0.001 4.341 4.340 -0.000 0.000 0.257 2168 Q C -0.556 175.296 176.000 -0.247 0.000 0.941 2168 Q CA -0.463 55.114 55.803 -0.377 0.000 0.912 2168 Q CB 0.790 29.317 28.738 -0.351 0.000 1.192 2168 Q HN 0.234 nan 8.270 nan 0.000 0.410 2169 D N 1.825 122.044 120.400 -0.301 0.000 2.434 2169 D HA -0.079 4.561 4.640 -0.000 0.000 0.252 2169 D C 0.893 177.105 176.300 -0.148 0.000 1.185 2169 D CA 0.420 54.320 54.000 -0.167 0.000 0.886 2169 D CB 1.002 41.713 40.800 -0.149 0.000 1.148 2169 D HN 0.658 nan 8.370 nan 0.000 0.483 2170 S N 4.047 119.695 115.700 -0.087 0.000 2.469 2170 S HA -0.151 4.318 4.470 -0.000 0.000 0.238 2170 S C 1.369 175.925 174.600 -0.074 0.000 0.998 2170 S CA 0.747 58.906 58.200 -0.067 0.000 0.957 2170 S CB 0.075 63.260 63.200 -0.025 0.000 0.764 2170 S HN 0.455 nan 8.310 nan 0.000 0.514 2171 K N 1.254 121.609 120.400 -0.076 0.000 2.172 2171 K HA 0.059 4.379 4.320 -0.000 0.000 0.203 2171 K C 1.334 177.882 176.600 -0.088 0.000 1.040 2171 K CA 1.371 57.618 56.287 -0.066 0.000 0.974 2171 K CB -0.311 32.161 32.500 -0.045 0.000 0.857 2171 K HN 0.656 nan 8.250 nan 0.000 0.464 2172 D N -0.936 119.400 120.400 -0.106 0.000 2.433 2172 D HA 0.071 4.710 4.640 -0.000 0.000 0.211 2172 D C 0.002 176.192 176.300 -0.184 0.000 1.114 2172 D CA 0.033 53.962 54.000 -0.119 0.000 0.837 2172 D CB 0.533 41.282 40.800 -0.084 0.000 0.984 2172 D HN -0.108 nan 8.370 nan 0.000 0.505 2173 S N -0.917 114.646 115.700 -0.228 0.000 3.490 2173 S HA -0.175 4.294 4.470 -0.000 0.000 0.301 2173 S C 0.607 174.971 174.600 -0.394 0.000 1.233 2173 S CA 1.049 59.053 58.200 -0.325 0.000 0.914 2173 S CB -2.397 60.592 63.200 -0.352 0.000 1.047 2173 S HN 0.875 nan 8.310 nan 0.000 0.602 2174 T N -1.556 112.789 114.554 -0.348 0.000 2.892 2174 T HA 0.783 5.133 4.350 -0.000 0.000 0.280 2174 T C -0.324 173.980 174.700 -0.659 0.000 1.004 2174 T CA -0.512 61.372 62.100 -0.360 0.000 0.950 2174 T CB 0.954 69.733 68.868 -0.148 0.000 1.309 2174 T HN 0.164 nan 8.240 nan 0.000 0.592 2175 Y N -1.181 118.892 120.300 -0.379 0.000 2.576 2175 Y HA 0.684 5.233 4.550 -0.000 0.000 0.346 2175 Y C 0.229 175.878 175.900 -0.419 0.000 1.018 2175 Y CA -0.957 56.858 58.100 -0.476 0.000 1.050 2175 Y CB 2.619 40.634 38.460 -0.743 0.000 1.280 2175 Y HN 0.765 nan 8.280 nan 0.000 0.474 2176 S N 1.966 117.739 115.700 0.122 0.000 2.568 2176 S HA 0.780 5.249 4.470 -0.000 0.000 0.293 2176 S C -1.724 173.132 174.600 0.427 0.000 1.089 2176 S CA -0.811 57.618 58.200 0.381 0.000 0.945 2176 S CB 1.800 65.144 63.200 0.241 0.000 1.077 2176 S HN 0.597 nan 8.310 nan 0.000 0.485 2177 L N 2.035 123.531 121.223 0.456 0.000 2.482 2177 L HA 0.742 5.081 4.340 -0.000 0.000 0.263 2177 L C -1.042 175.942 176.870 0.190 0.000 0.957 2177 L CA -0.403 54.616 54.840 0.297 0.000 0.836 2177 L CB 1.996 44.258 42.059 0.339 0.000 1.324 2177 L HN 0.778 nan 8.230 nan 0.000 0.406 2178 S N 2.185 117.982 115.700 0.163 0.000 2.472 2178 S HA 0.637 5.107 4.470 -0.000 0.000 0.303 2178 S C -0.586 174.116 174.600 0.171 0.000 1.099 2178 S CA -0.570 57.728 58.200 0.163 0.000 1.077 2178 S CB 1.771 65.056 63.200 0.141 0.000 1.031 2178 S HN 0.632 nan 8.310 nan 0.000 0.487 2179 S N 2.123 117.958 115.700 0.226 0.000 2.596 2179 S HA 0.584 5.054 4.470 -0.000 0.000 0.318 2179 S C -0.771 174.145 174.600 0.526 0.000 1.097 2179 S CA -0.496 57.904 58.200 0.332 0.000 1.080 2179 S CB 0.621 63.986 63.200 0.275 0.000 0.991 2179 S HN 0.811 nan 8.310 nan 0.000 0.471 2180 T N 5.476 120.231 114.554 0.335 0.000 2.758 2180 T HA 0.432 4.782 4.350 -0.000 0.000 0.285 2180 T C -0.667 174.014 174.700 -0.032 0.000 0.981 2180 T CA -0.395 61.813 62.100 0.179 0.000 0.965 2180 T CB 0.869 69.787 68.868 0.084 0.000 0.927 2180 T HN 0.473 nan 8.240 nan 0.000 0.448 2181 L N 3.985 124.988 121.223 -0.366 0.000 2.289 2181 L HA 0.615 4.955 4.340 -0.000 0.000 0.285 2181 L C -0.242 176.425 176.870 -0.338 0.000 1.049 2181 L CA 0.221 54.690 54.840 -0.619 0.000 0.804 2181 L CB 1.301 42.548 42.059 -1.354 0.000 1.195 2181 L HN 0.605 nan 8.230 nan 0.000 0.428 2182 T N 6.925 121.345 114.554 -0.224 0.000 2.881 2182 T HA 0.679 5.029 4.350 -0.000 0.000 0.291 2182 T C -0.918 173.719 174.700 -0.105 0.000 0.990 2182 T CA -0.449 61.560 62.100 -0.150 0.000 0.976 2182 T CB 0.851 69.659 68.868 -0.100 0.000 0.970 2182 T HN 0.635 nan 8.240 nan 0.000 0.438 2183 L N 0.456 121.626 121.223 -0.088 0.000 2.465 2183 L HA 0.841 5.180 4.340 -0.000 0.000 0.257 2183 L C 0.181 177.043 176.870 -0.013 0.000 0.988 2183 L CA -1.301 53.528 54.840 -0.019 0.000 0.827 2183 L CB 1.911 43.998 42.059 0.046 0.000 1.397 2183 L HN 0.634 nan 8.230 nan 0.000 0.410 2184 S N 0.421 116.131 115.700 0.017 0.000 2.554 2184 S HA -0.035 4.434 4.470 -0.000 0.000 0.290 2184 S C 0.963 175.590 174.600 0.046 0.000 1.309 2184 S CA 0.412 58.622 58.200 0.017 0.000 1.047 2184 S CB 0.757 63.975 63.200 0.031 0.000 0.828 2184 S HN 0.972 nan 8.310 nan 0.000 0.509 2185 K N 2.264 122.675 120.400 0.018 0.000 2.113 2185 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 2185 K C 2.197 178.887 176.600 0.151 0.000 1.047 2185 K CA 1.543 57.869 56.287 0.065 0.000 0.928 2185 K CB -0.857 31.662 32.500 0.032 0.000 0.716 2185 K HN 0.822 nan 8.250 nan 0.000 0.446 2186 A N 1.737 124.612 122.820 0.092 0.000 1.845 2186 A HA -0.203 4.116 4.320 -0.000 0.000 0.215 2186 A C 1.721 179.356 177.584 0.085 0.000 1.195 2186 A CA 2.035 54.116 52.037 0.074 0.000 0.616 2186 A CB -0.706 18.319 19.000 0.041 0.000 0.832 2186 A HN 0.369 nan 8.150 nan 0.000 0.443 2187 D N -1.503 118.961 120.400 0.107 0.000 2.092 2187 D HA -0.182 4.457 4.640 -0.000 0.000 0.193 2187 D C 1.620 178.057 176.300 0.229 0.000 0.994 2187 D CA 1.644 55.724 54.000 0.134 0.000 0.828 2187 D CB -0.701 40.202 40.800 0.173 0.000 0.963 2187 D HN 0.505 nan 8.370 nan 0.000 0.450 2188 Y N 1.987 122.372 120.300 0.143 0.000 1.885 2188 Y HA -0.350 4.199 4.550 -0.000 0.000 0.233 2188 Y C 2.122 178.167 175.900 0.242 0.000 1.104 2188 Y CA 2.366 60.591 58.100 0.207 0.000 1.045 2188 Y CB -0.713 37.777 38.460 0.051 0.000 0.906 2188 Y HN 0.047 nan 8.280 nan 0.000 0.508 2189 E N -0.013 120.226 120.200 0.066 0.000 2.273 2189 E HA -0.271 4.079 4.350 -0.000 0.000 0.198 2189 E C 2.104 178.649 176.600 -0.093 0.000 1.002 2189 E CA 1.240 57.595 56.400 -0.075 0.000 0.828 2189 E CB -0.285 29.430 29.700 0.025 0.000 0.747 2189 E HN 0.449 nan 8.360 nan 0.000 0.491 2190 K N 0.308 120.627 120.400 -0.136 0.000 2.442 2190 K HA -0.116 4.204 4.320 -0.000 0.000 0.199 2190 K C -0.087 176.149 176.600 -0.608 0.000 1.044 2190 K CA 0.892 56.963 56.287 -0.361 0.000 0.941 2190 K CB 0.094 32.325 32.500 -0.448 0.000 0.759 2190 K HN 0.228 nan 8.250 nan 0.000 0.472 2191 H N -2.259 116.789 119.070 -0.036 0.000 2.864 2191 H HA 0.197 4.753 4.556 -0.000 0.000 0.354 2191 H C 0.421 175.651 175.328 -0.164 0.000 1.208 2191 H CA -0.905 55.063 56.048 -0.133 0.000 1.191 2191 H CB 1.853 31.474 29.762 -0.236 0.000 1.889 2191 H HN -0.203 nan 8.280 nan 0.000 0.574 2192 K N 0.235 120.566 120.400 -0.114 0.000 2.309 2192 K HA 0.280 4.599 4.320 -0.000 0.000 0.210 2192 K C -0.396 176.113 176.600 -0.152 0.000 1.114 2192 K CA 0.326 56.560 56.287 -0.087 0.000 0.912 2192 K CB 0.823 33.290 32.500 -0.056 0.000 1.198 2192 K HN 0.219 nan 8.250 nan 0.000 0.471 2193 V N 2.473 122.197 119.914 -0.316 0.000 2.398 2193 V HA 0.372 4.492 4.120 -0.000 0.000 0.286 2193 V C -1.771 174.007 176.094 -0.526 0.000 1.026 2193 V CA -0.739 61.388 62.300 -0.289 0.000 0.868 2193 V CB 0.920 32.648 31.823 -0.159 0.000 0.982 2193 V HN 0.258 nan 8.190 nan 0.000 0.443 2194 Y N 5.751 125.831 120.300 -0.366 0.000 2.417 2194 Y HA 0.735 5.285 4.550 -0.000 0.000 0.336 2194 Y C 0.536 176.359 175.900 -0.129 0.000 0.961 2194 Y CA -0.277 57.658 58.100 -0.275 0.000 1.215 2194 Y CB 1.536 39.741 38.460 -0.425 0.000 1.120 2194 Y HN 0.782 nan 8.280 nan 0.000 0.499 2195 A N 2.422 125.296 122.820 0.091 0.000 2.330 2195 A HA 0.705 5.024 4.320 -0.000 0.000 0.327 2195 A C -0.577 177.048 177.584 0.069 0.000 1.155 2195 A CA -0.730 51.343 52.037 0.060 0.000 0.803 2195 A CB 0.309 19.296 19.000 -0.023 0.000 1.208 2195 A HN 0.922 nan 8.150 nan 0.000 0.477 2196 c N 1.809 120.303 118.600 -0.176 0.000 2.319 2196 c HA 0.768 5.338 4.570 -0.000 0.000 0.323 2196 c C -0.254 173.625 174.090 -0.352 0.000 1.277 2196 c CA -0.640 55.348 56.329 -0.569 0.000 1.517 2196 c CB 0.044 41.813 42.510 -1.234 0.000 2.206 2196 c HN 0.946 nan 8.230 nan 0.000 0.486 2197 E N 3.546 123.569 120.200 -0.294 0.000 2.081 2197 E HA 0.570 4.920 4.350 -0.000 0.000 0.276 2197 E C -1.107 175.374 176.600 -0.198 0.000 0.950 2197 E CA -0.396 55.888 56.400 -0.193 0.000 0.776 2197 E CB 1.272 30.896 29.700 -0.128 0.000 1.094 2197 E HN 0.728 nan 8.360 nan 0.000 0.402 2198 V N 4.235 124.040 119.914 -0.182 0.000 2.427 2198 V HA 0.330 4.450 4.120 -0.000 0.000 0.286 2198 V C -0.054 175.971 176.094 -0.115 0.000 1.034 2198 V CA -0.571 61.625 62.300 -0.173 0.000 0.893 2198 V CB 1.819 33.514 31.823 -0.212 0.000 0.982 2198 V HN 0.739 nan 8.190 nan 0.000 0.452 2199 T N 4.828 119.329 114.554 -0.088 0.000 2.786 2199 T HA 0.479 4.829 4.350 -0.000 0.000 0.283 2199 T C -0.720 173.982 174.700 0.004 0.000 0.992 2199 T CA -0.282 61.791 62.100 -0.046 0.000 0.954 2199 T CB 0.390 69.229 68.868 -0.048 0.000 0.934 2199 T HN 0.771 nan 8.240 nan 0.000 0.440 2200 H N 1.776 120.794 119.070 -0.087 0.000 2.928 2200 H HA 0.296 4.852 4.556 -0.000 0.000 0.371 2200 H C 0.444 175.760 175.328 -0.020 0.000 1.186 2200 H CA -0.564 55.448 56.048 -0.060 0.000 1.134 2200 H CB 2.231 31.941 29.762 -0.086 0.000 1.824 2200 H HN 0.598 nan 8.280 nan 0.000 0.554 2201 Q N 1.986 121.385 119.800 -0.668 0.000 2.224 2201 Q HA -0.040 4.300 4.340 -0.000 0.000 0.203 2201 Q C 1.330 177.273 176.000 -0.096 0.000 0.970 2201 Q CA 1.364 56.971 55.803 -0.327 0.000 0.865 2201 Q CB -0.122 28.413 28.738 -0.338 0.000 0.922 2201 Q HN 0.863 nan 8.270 nan 0.000 0.445 2202 G N 0.283 109.158 108.800 0.124 0.000 2.882 2202 G HA2 0.118 4.078 3.960 -0.000 0.000 0.206 2202 G HA3 0.118 4.078 3.960 -0.000 0.000 0.206 2202 G C 0.202 175.201 174.900 0.165 0.000 1.155 2202 G CA 0.021 45.286 45.100 0.276 0.000 0.800 2202 G HN 0.129 nan 8.290 nan 0.000 0.524 2203 L N -0.384 120.904 121.223 0.108 0.000 2.354 2203 L HA 0.348 4.688 4.340 -0.000 0.000 0.269 2203 L C 1.021 177.901 176.870 0.016 0.000 1.005 2203 L CA -0.807 54.063 54.840 0.050 0.000 0.819 2203 L CB 2.223 44.305 42.059 0.037 0.000 1.311 2203 L HN 0.002 nan 8.230 nan 0.000 0.423 2204 S N -0.117 115.586 115.700 0.005 0.000 2.325 2204 S HA 0.029 4.498 4.470 -0.000 0.000 0.214 2204 S C 0.596 175.189 174.600 -0.012 0.000 1.031 2204 S CA 0.363 58.561 58.200 -0.004 0.000 0.972 2204 S CB 0.060 63.257 63.200 -0.004 0.000 0.908 2204 S HN 0.648 nan 8.310 nan 0.000 0.453 2205 S N 2.132 117.822 115.700 -0.017 0.000 2.638 2205 S HA 0.541 5.011 4.470 -0.000 0.000 0.298 2205 S C -2.774 171.807 174.600 -0.031 0.000 1.111 2205 S CA -1.265 56.921 58.200 -0.024 0.000 1.027 2205 S CB 0.979 64.164 63.200 -0.025 0.000 1.064 2205 S HN 0.088 nan 8.310 nan 0.000 0.525 2206 P HA 0.119 nan 4.420 nan 0.000 0.264 2206 P C -0.963 176.300 177.300 -0.061 0.000 1.193 2206 P CA -0.119 62.950 63.100 -0.050 0.000 0.763 2206 P CB 0.230 31.898 31.700 -0.054 0.000 0.810 2207 V N 4.165 124.033 119.914 -0.077 0.000 2.607 2207 V HA 0.262 4.381 4.120 -0.000 0.000 0.289 2207 V C 0.595 176.625 176.094 -0.108 0.000 1.053 2207 V CA 0.284 62.530 62.300 -0.091 0.000 0.996 2207 V CB 1.244 33.001 31.823 -0.110 0.000 0.995 2207 V HN 0.537 nan 8.190 nan 0.000 0.476 2208 T N 5.312 119.809 114.554 -0.096 0.000 2.824 2208 T HA 0.482 4.832 4.350 -0.000 0.000 0.282 2208 T C -0.531 174.117 174.700 -0.087 0.000 0.993 2208 T CA -0.790 61.251 62.100 -0.097 0.000 0.967 2208 T CB 1.210 70.034 68.868 -0.074 0.000 0.960 2208 T HN 0.446 nan 8.240 nan 0.000 0.441 2209 K N 2.652 122.998 120.400 -0.091 0.000 2.426 2209 K HA 0.711 5.031 4.320 -0.000 0.000 0.254 2209 K C -0.814 175.793 176.600 0.012 0.000 0.936 2209 K CA -0.610 55.648 56.287 -0.048 0.000 0.801 2209 K CB 2.066 34.523 32.500 -0.072 0.000 1.139 2209 K HN 0.869 nan 8.250 nan 0.000 0.424 2210 S N 1.475 117.211 115.700 0.061 0.000 2.625 2210 S HA 0.783 5.253 4.470 -0.000 0.000 0.271 2210 S C -0.919 173.794 174.600 0.188 0.000 1.161 2210 S CA -1.046 57.207 58.200 0.088 0.000 0.820 2210 S CB 1.309 64.508 63.200 -0.001 0.000 1.137 2210 S HN 0.490 nan 8.310 nan 0.000 0.470 2211 F N -0.918 119.115 119.950 0.138 0.000 2.631 2211 F HA 0.810 5.336 4.527 -0.000 0.000 0.308 2211 F C -1.247 174.647 175.800 0.157 0.000 1.097 2211 F CA -1.069 57.004 58.000 0.121 0.000 0.952 2211 F CB 0.797 39.866 39.000 0.115 0.000 1.307 2211 F HN 0.452 nan 8.300 nan 0.000 0.450 2212 N N 0.992 119.881 118.700 0.315 0.000 2.524 2212 N HA 0.302 5.042 4.740 -0.000 0.000 0.283 2212 N C -0.811 174.958 175.510 0.432 0.000 1.142 2212 N CA -0.748 52.443 53.050 0.234 0.000 0.984 2212 N CB 1.022 39.593 38.487 0.139 0.000 1.155 2212 N HN 0.644 nan 8.380 nan 0.000 0.467 2213 R N 0.993 121.680 120.500 0.313 0.000 2.498 2213 R HA 0.340 4.680 4.340 -0.000 0.000 0.334 2213 R C 0.164 176.577 176.300 0.188 0.000 1.106 2213 R CA 0.349 56.619 56.100 0.283 0.000 0.995 2213 R CB -0.899 29.457 30.300 0.093 0.000 0.989 2213 R HN 0.831 nan 8.270 nan 0.000 0.455 2214 G N 0.000 108.913 108.800 0.188 0.000 5.446 2214 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 2214 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2214 G CA 0.000 45.165 45.100 0.109 0.000 0.502 2214 G HN 0.000 nan 8.290 nan 0.000 0.925