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 2ny5_1_L 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 0.000 176.312 176.300 0.020 0.000 2.045 2001 D CA 0.000 54.008 54.000 0.013 0.000 0.868 2001 D CB 0.000 40.806 40.800 0.010 0.000 0.688 2002 I N 0.842 121.426 120.570 0.024 0.000 2.517 2002 I HA 0.144 4.314 4.170 -0.000 0.000 0.285 2002 I C 0.265 176.398 176.117 0.026 0.000 1.106 2002 I CA -0.557 60.758 61.300 0.026 0.000 1.402 2002 I CB 1.050 39.065 38.000 0.025 0.000 1.399 2002 I HN 0.115 nan 8.210 nan 0.000 0.535 2003 V N 7.798 127.730 119.914 0.030 0.000 2.407 2003 V HA 0.316 4.436 4.120 -0.000 0.000 0.278 2003 V C 0.380 176.498 176.094 0.039 0.000 1.037 2003 V CA -0.556 61.765 62.300 0.036 0.000 0.900 2003 V CB 1.346 33.192 31.823 0.038 0.000 0.983 2003 V HN 0.565 nan 8.190 nan 0.000 0.459 2004 M N 4.465 124.090 119.600 0.042 0.000 2.238 2004 M HA 0.464 4.944 4.480 -0.000 0.000 0.350 2004 M C -0.057 176.284 176.300 0.068 0.000 1.138 2004 M CA -0.238 55.087 55.300 0.041 0.000 1.040 2004 M CB 1.147 33.756 32.600 0.015 0.000 1.639 2004 M HN 0.760 nan 8.290 nan 0.000 0.451 2005 T N 2.420 117.017 114.554 0.072 0.000 2.937 2005 T HA 0.606 4.956 4.350 -0.000 0.000 0.297 2005 T C -0.853 173.908 174.700 0.102 0.000 0.991 2005 T CA -0.718 61.434 62.100 0.087 0.000 0.990 2005 T CB 1.460 70.373 68.868 0.075 0.000 0.991 2005 T HN 0.686 nan 8.240 nan 0.000 0.440 2006 Q N 2.231 122.103 119.800 0.120 0.000 2.235 2006 Q HA 0.705 5.045 4.340 -0.000 0.000 0.256 2006 Q C -0.478 175.602 176.000 0.133 0.000 0.951 2006 Q CA -1.046 54.847 55.803 0.150 0.000 0.890 2006 Q CB 2.067 30.914 28.738 0.182 0.000 1.279 2006 Q HN 0.903 nan 8.270 nan 0.000 0.444 2007 S N 0.707 116.491 115.700 0.141 0.000 2.549 2007 S HA 0.746 5.215 4.470 -0.000 0.000 0.280 2007 S C -2.720 171.943 174.600 0.105 0.000 1.109 2007 S CA -1.374 56.891 58.200 0.108 0.000 0.905 2007 S CB 2.032 65.285 63.200 0.087 0.000 1.081 2007 S HN 0.352 nan 8.310 nan 0.000 0.477 2008 P HA 0.488 nan 4.420 nan 0.000 0.297 2008 P C 0.848 178.197 177.300 0.083 0.000 1.307 2008 P CA -0.526 62.620 63.100 0.075 0.000 0.773 2008 P CB 0.651 32.388 31.700 0.061 0.000 1.265 2009 A N -0.168 122.695 122.820 0.072 0.000 1.873 2009 A HA 0.024 4.343 4.320 -0.000 0.000 0.215 2009 A C 0.907 178.537 177.584 0.076 0.000 1.186 2009 A CA 1.624 53.705 52.037 0.072 0.000 0.616 2009 A CB -1.380 17.656 19.000 0.060 0.000 0.823 2009 A HN 0.615 nan 8.150 nan 0.000 0.442 2010 T N -0.416 114.182 114.554 0.073 0.000 2.841 2010 T HA 0.557 4.906 4.350 -0.000 0.000 0.283 2010 T C -1.228 173.527 174.700 0.092 0.000 1.000 2010 T CA -0.305 61.847 62.100 0.086 0.000 0.977 2010 T CB 1.699 70.611 68.868 0.073 0.000 0.979 2010 T HN 0.260 nan 8.240 nan 0.000 0.446 2011 L N 2.843 124.135 121.223 0.115 0.000 2.372 2011 L HA 0.610 4.950 4.340 -0.000 0.000 0.274 2011 L C -0.662 176.302 176.870 0.157 0.000 0.988 2011 L CA -0.236 54.670 54.840 0.109 0.000 0.833 2011 L CB 1.740 43.845 42.059 0.076 0.000 1.236 2011 L HN 0.601 nan 8.230 nan 0.000 0.410 2012 S N 4.380 120.175 115.700 0.157 0.000 2.410 2012 S HA 0.706 5.176 4.470 -0.000 0.000 0.304 2012 S C -0.428 174.282 174.600 0.183 0.000 1.095 2012 S CA -0.571 57.752 58.200 0.206 0.000 1.089 2012 S CB 1.064 64.399 63.200 0.224 0.000 0.968 2012 S HN 0.401 nan 8.310 nan 0.000 0.480 2013 V N 2.360 122.422 119.914 0.246 0.000 2.604 2013 V HA 0.463 4.583 4.120 -0.000 0.000 0.305 2013 V C 0.426 176.656 176.094 0.225 0.000 1.043 2013 V CA -0.842 61.584 62.300 0.210 0.000 0.888 2013 V CB 2.038 33.966 31.823 0.174 0.000 0.995 2013 V HN 0.783 nan 8.190 nan 0.000 0.429 2014 S N 4.682 120.457 115.700 0.125 0.000 2.564 2014 S HA 0.353 4.823 4.470 -0.000 0.000 0.278 2014 S C -2.345 172.340 174.600 0.142 0.000 1.333 2014 S CA -0.932 57.317 58.200 0.081 0.000 1.048 2014 S CB 0.758 63.979 63.200 0.035 0.000 0.900 2014 S HN 0.595 nan 8.310 nan 0.000 0.505 2015 P HA 0.134 nan 4.420 nan 0.000 0.263 2015 P C 0.814 178.172 177.300 0.097 0.000 1.175 2015 P CA 1.147 64.357 63.100 0.182 0.000 0.761 2015 P CB 0.141 31.887 31.700 0.076 0.000 0.794 2016 G N 1.312 110.158 108.800 0.078 0.000 2.179 2016 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.260 2016 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.260 2016 G C 0.152 175.043 174.900 -0.015 0.000 0.977 2016 G CA -0.095 45.014 45.100 0.013 0.000 0.641 2016 G HN 0.554 nan 8.290 nan 0.000 0.533 2017 E N -0.414 119.782 120.200 -0.006 0.000 2.267 2017 E HA 0.536 4.886 4.350 -0.000 0.000 0.258 2017 E C 0.551 177.106 176.600 -0.074 0.000 1.074 2017 E CA -0.997 55.386 56.400 -0.029 0.000 0.915 2017 E CB 1.035 30.733 29.700 -0.003 0.000 1.186 2017 E HN 0.305 nan 8.360 nan 0.000 0.439 2018 R N 0.228 120.681 120.500 -0.079 0.000 2.441 2018 R HA 0.486 4.826 4.340 -0.000 0.000 0.284 2018 R C -1.303 174.924 176.300 -0.121 0.000 1.070 2018 R CA -0.087 55.944 56.100 -0.116 0.000 1.047 2018 R CB 0.805 31.045 30.300 -0.099 0.000 1.016 2018 R HN 0.458 nan 8.270 nan 0.000 0.477 2019 A N 2.473 125.187 122.820 -0.177 0.000 2.401 2019 A HA 0.566 4.886 4.320 -0.000 0.000 0.310 2019 A C -1.178 176.288 177.584 -0.198 0.000 1.075 2019 A CA -0.648 51.283 52.037 -0.176 0.000 0.746 2019 A CB 2.152 21.013 19.000 -0.232 0.000 1.277 2019 A HN 0.698 nan 8.150 nan 0.000 0.425 2020 T N 2.397 116.859 114.554 -0.153 0.000 2.890 2020 T HA 0.543 4.892 4.350 -0.000 0.000 0.295 2020 T C -0.977 173.648 174.700 -0.126 0.000 0.993 2020 T CA -0.175 61.835 62.100 -0.149 0.000 0.979 2020 T CB 0.574 69.387 68.868 -0.091 0.000 0.967 2020 T HN 0.379 nan 8.240 nan 0.000 0.441 2021 L N 3.078 124.189 121.223 -0.187 0.000 2.334 2021 L HA 0.766 5.105 4.340 -0.000 0.000 0.276 2021 L C 0.469 177.368 176.870 0.048 0.000 1.014 2021 L CA -0.416 54.370 54.840 -0.091 0.000 0.815 2021 L CB 1.915 43.858 42.059 -0.194 0.000 1.268 2021 L HN 0.765 nan 8.230 nan 0.000 0.428 2022 S N 0.370 116.203 115.700 0.222 0.000 2.536 2022 S HA 0.770 5.240 4.470 -0.000 0.000 0.298 2022 S C -0.851 174.013 174.600 0.440 0.000 1.083 2022 S CA -0.823 57.574 58.200 0.328 0.000 0.995 2022 S CB 1.773 65.082 63.200 0.182 0.000 1.058 2022 S HN 0.719 nan 8.310 nan 0.000 0.488 2023 c N 2.517 121.384 118.600 0.445 0.000 2.482 2023 c HA 0.811 5.381 4.570 -0.000 0.000 0.317 2023 c C -0.484 173.748 174.090 0.236 0.000 1.197 2023 c CA -0.363 56.111 56.329 0.242 0.000 1.432 2023 c CB 0.852 43.319 42.510 -0.072 0.000 2.062 2023 c HN 1.123 nan 8.230 nan 0.000 0.471 2024 R N 3.530 124.124 120.500 0.157 0.000 2.686 2024 R HA 0.790 5.130 4.340 -0.000 0.000 0.286 2024 R C -0.707 175.660 176.300 0.111 0.000 0.969 2024 R CA -0.182 55.999 56.100 0.134 0.000 0.898 2024 R CB 1.869 32.224 30.300 0.092 0.000 1.183 2024 R HN 0.938 nan 8.270 nan 0.000 0.456 2025 A N 1.081 123.970 122.820 0.114 0.000 2.337 2025 A HA 0.322 4.642 4.320 -0.000 0.000 0.331 2025 A C 0.516 178.135 177.584 0.057 0.000 1.137 2025 A CA -0.534 51.554 52.037 0.085 0.000 0.807 2025 A CB 1.460 20.528 19.000 0.114 0.000 1.250 2025 A HN 0.874 nan 8.150 nan 0.000 0.468 2026 S N -0.162 115.565 115.700 0.045 0.000 2.607 2026 S HA 0.182 4.652 4.470 -0.000 0.000 0.224 2026 S C 0.291 174.909 174.600 0.030 0.000 0.969 2026 S CA 0.670 58.891 58.200 0.035 0.000 0.927 2026 S CB -0.655 62.564 63.200 0.031 0.000 0.772 2026 S HN 0.980 nan 8.310 nan 0.000 0.533 2027 E N -0.583 119.638 120.200 0.035 0.000 2.403 2027 E HA 0.364 4.714 4.350 -0.000 0.000 0.280 2027 E C -1.150 175.473 176.600 0.039 0.000 1.101 2027 E CA -0.902 55.516 56.400 0.030 0.000 0.856 2027 E CB 0.313 30.029 29.700 0.028 0.000 1.303 2027 E HN -0.066 nan 8.360 nan 0.000 0.441 2028 S N 0.029 115.748 115.700 0.031 0.000 2.552 2028 S HA 0.106 4.576 4.470 -0.000 0.000 0.289 2028 S C 0.680 175.312 174.600 0.053 0.000 1.304 2028 S CA 0.254 58.477 58.200 0.039 0.000 1.063 2028 S CB 0.441 63.655 63.200 0.023 0.000 0.848 2028 S HN 0.960 nan 8.310 nan 0.000 0.499 2029 V N 1.897 121.864 119.914 0.088 0.000 3.159 2029 V HA 0.388 4.508 4.120 -0.000 0.000 0.333 2029 V C 0.711 176.830 176.094 0.043 0.000 1.424 2029 V CA 0.316 62.641 62.300 0.042 0.000 1.125 2029 V CB -1.172 30.642 31.823 -0.014 0.000 1.075 2029 V HN 0.937 nan 8.190 nan 0.000 0.482 2030 S N 1.688 117.440 115.700 0.087 0.000 4.139 2030 S HA -0.305 4.164 4.470 -0.000 0.000 0.603 2030 S C 1.084 175.790 174.600 0.177 0.000 1.897 2030 S CA 1.876 60.127 58.200 0.085 0.000 4.241 2030 S CB -1.702 61.518 63.200 0.032 0.000 0.221 2030 S HN 0.899 nan 8.310 nan 0.000 0.488 2031 S N 1.535 117.282 115.700 0.080 0.000 2.749 2031 S HA 0.245 4.714 4.470 -0.000 0.000 0.246 2031 S C -0.795 173.729 174.600 -0.126 0.000 1.023 2031 S CA -0.311 57.938 58.200 0.081 0.000 1.012 2031 S CB 0.265 63.517 63.200 0.087 0.000 0.942 2031 S HN 0.491 nan 8.310 nan 0.000 0.531 2032 D N 2.783 122.997 120.400 -0.309 0.000 2.845 2032 D HA 0.168 4.808 4.640 -0.000 0.000 0.235 2032 D C -0.538 175.057 176.300 -1.175 0.000 1.158 2032 D CA 0.150 53.651 54.000 -0.831 0.000 0.990 2032 D CB 0.234 40.552 40.800 -0.804 0.000 1.094 2032 D HN 0.218 nan 8.370 nan 0.000 0.486 2033 L N 1.052 121.824 121.223 -0.751 0.000 2.409 2033 L HA 0.695 5.035 4.340 -0.000 0.000 0.272 2033 L C -1.376 175.302 176.870 -0.319 0.000 0.980 2033 L CA -0.583 53.831 54.840 -0.710 0.000 0.826 2033 L CB 1.741 43.035 42.059 -1.274 0.000 1.268 2033 L HN 0.039 nan 8.230 nan 0.000 0.407 2034 A N 4.267 126.972 122.820 -0.193 0.000 2.401 2034 A HA 0.798 5.118 4.320 -0.000 0.000 0.310 2034 A C -2.076 175.390 177.584 -0.197 0.000 1.075 2034 A CA -0.503 51.499 52.037 -0.058 0.000 0.746 2034 A CB 1.076 20.116 19.000 0.065 0.000 1.277 2034 A HN 0.731 nan 8.150 nan 0.000 0.425 2035 W N 0.189 121.423 121.300 -0.110 0.000 2.606 2035 W HA 0.675 5.335 4.660 -0.000 0.000 0.332 2035 W C -0.974 175.457 176.519 -0.145 0.000 1.052 2035 W CA 0.098 57.460 57.345 0.028 0.000 1.223 2035 W CB 1.411 30.917 29.460 0.078 0.000 1.383 2035 W HN 0.622 nan 8.180 nan 0.000 0.524 2036 Y N 0.906 121.490 120.300 0.474 0.000 2.562 2036 Y HA 0.402 4.952 4.550 -0.000 0.000 0.343 2036 Y C -0.024 176.028 175.900 0.254 0.000 1.025 2036 Y CA -1.306 56.987 58.100 0.321 0.000 1.082 2036 Y CB 2.129 40.765 38.460 0.294 0.000 1.264 2036 Y HN 0.282 nan 8.280 nan 0.000 0.478 2037 Q N 2.303 122.230 119.800 0.211 0.000 2.337 2037 Q HA 0.433 4.773 4.340 -0.000 0.000 0.266 2037 Q C -1.653 174.332 176.000 -0.025 0.000 1.023 2037 Q CA -0.844 54.886 55.803 -0.122 0.000 0.829 2037 Q CB 2.164 30.765 28.738 -0.228 0.000 1.306 2037 Q HN 0.802 nan 8.270 nan 0.000 0.449 2038 Q N 2.975 122.721 119.800 -0.090 0.000 2.305 2038 Q HA 0.411 4.751 4.340 -0.000 0.000 0.271 2038 Q C -1.656 174.328 176.000 -0.028 0.000 1.046 2038 Q CA -0.593 55.214 55.803 0.006 0.000 0.798 2038 Q CB 1.869 30.685 28.738 0.130 0.000 1.286 2038 Q HN 0.536 nan 8.270 nan 0.000 0.435 2039 K N 3.303 123.702 120.400 -0.001 0.000 2.156 2039 K HA 0.508 4.828 4.320 -0.000 0.000 0.250 2039 K C -2.565 174.052 176.600 0.028 0.000 0.955 2039 K CA -2.106 54.190 56.287 0.015 0.000 0.855 2039 K CB 1.391 33.903 32.500 0.020 0.000 1.101 2039 K HN 0.407 nan 8.250 nan 0.000 0.434 2040 P HA -0.103 nan 4.420 nan 0.000 0.256 2040 P C 0.509 177.825 177.300 0.026 0.000 1.173 2040 P CA 1.239 64.362 63.100 0.037 0.000 0.768 2040 P CB 0.101 31.826 31.700 0.041 0.000 0.758 2041 G N 2.083 110.895 108.800 0.021 0.000 2.179 2041 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.260 2041 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.260 2041 G C 0.022 174.927 174.900 0.007 0.000 0.977 2041 G CA -0.258 44.850 45.100 0.012 0.000 0.641 2041 G HN 0.563 nan 8.290 nan 0.000 0.533 2042 Q N -0.333 119.472 119.800 0.009 0.000 2.351 2042 Q HA 0.747 5.087 4.340 -0.000 0.000 0.273 2042 Q C 0.403 176.403 176.000 -0.000 0.000 1.077 2042 Q CA -0.399 55.408 55.803 0.006 0.000 0.843 2042 Q CB 1.926 30.671 28.738 0.011 0.000 1.367 2042 Q HN 0.720 nan 8.270 nan 0.000 0.449 2043 A N 1.847 124.665 122.820 -0.004 0.000 2.425 2043 A HA 0.391 4.711 4.320 -0.000 0.000 0.242 2043 A C -2.184 175.402 177.584 0.004 0.000 1.077 2043 A CA -0.830 51.199 52.037 -0.014 0.000 0.781 2043 A CB -0.551 18.442 19.000 -0.011 0.000 1.020 2043 A HN 0.390 nan 8.150 nan 0.000 0.494 2044 P HA 0.260 nan 4.420 nan 0.000 0.271 2044 P C -0.435 176.936 177.300 0.118 0.000 1.233 2044 P CA -0.139 62.996 63.100 0.058 0.000 0.789 2044 P CB 0.410 32.100 31.700 -0.016 0.000 0.951 2045 R N 1.791 122.401 120.500 0.183 0.000 2.532 2045 R HA 0.417 4.757 4.340 -0.000 0.000 0.297 2045 R C -1.216 175.203 176.300 0.199 0.000 0.984 2045 R CA -1.017 55.171 56.100 0.147 0.000 0.884 2045 R CB 0.773 31.100 30.300 0.046 0.000 1.182 2045 R HN 0.343 nan 8.270 nan 0.000 0.442 2046 L N 5.455 126.768 121.223 0.149 0.000 2.455 2046 L HA 0.142 4.481 4.340 -0.000 0.000 0.272 2046 L C -0.122 176.698 176.870 -0.083 0.000 1.174 2046 L CA 0.602 55.398 54.840 -0.074 0.000 0.869 2046 L CB 0.731 42.762 42.059 -0.046 0.000 1.130 2046 L HN 0.858 nan 8.230 nan 0.000 0.474 2047 L N 4.790 125.941 121.223 -0.120 0.000 2.453 2047 L HA 0.319 4.659 4.340 -0.000 0.000 0.190 2047 L C -0.035 176.825 176.870 -0.016 0.000 1.093 2047 L CA -0.048 54.736 54.840 -0.094 0.000 0.834 2047 L CB 0.200 42.212 42.059 -0.077 0.000 1.090 2047 L HN 0.444 nan 8.230 nan 0.000 0.489 2048 I N -0.532 120.068 120.570 0.051 0.000 2.730 2048 I HA 0.327 4.497 4.170 -0.000 0.000 0.298 2048 I C -1.112 175.089 176.117 0.139 0.000 1.089 2048 I CA -0.636 60.711 61.300 0.077 0.000 1.041 2048 I CB 1.864 39.964 38.000 0.167 0.000 1.235 2048 I HN 0.062 nan 8.210 nan 0.000 0.423 2049 Y N 0.258 120.580 120.300 0.035 0.000 2.588 2049 Y HA 0.713 5.262 4.550 -0.000 0.000 0.343 2049 Y C 0.551 176.498 175.900 0.079 0.000 1.065 2049 Y CA -1.005 57.127 58.100 0.054 0.000 1.038 2049 Y CB 1.481 39.954 38.460 0.023 0.000 1.297 2049 Y HN 0.789 nan 8.280 nan 0.000 0.467 2050 G N 0.591 109.533 108.800 0.237 0.000 2.176 2050 G HA2 0.072 4.031 3.960 -0.000 0.000 0.252 2050 G HA3 0.072 4.031 3.960 -0.000 0.000 0.252 2050 G C 0.899 175.815 174.900 0.027 0.000 1.024 2050 G CA 1.400 46.568 45.100 0.113 0.000 0.755 2050 G HN 2.420 nan 8.290 nan 0.000 0.507 2051 A N -2.540 120.287 122.820 0.011 0.000 3.250 2051 A HA -0.033 4.287 4.320 -0.000 0.000 0.237 2051 A C 2.114 179.779 177.584 0.134 0.000 0.676 2051 A CA 2.908 54.999 52.037 0.091 0.000 1.294 2051 A CB -1.768 17.372 19.000 0.233 0.000 1.250 2051 A HN 2.473 nan 8.150 nan 0.000 0.686 2052 S N -1.943 113.774 115.700 0.028 0.000 2.993 2052 S HA 0.458 4.928 4.470 -0.000 0.000 0.257 2052 S C 0.058 174.596 174.600 -0.102 0.000 0.997 2052 S CA 0.880 59.080 58.200 -0.000 0.000 1.191 2052 S CB 0.058 63.273 63.200 0.025 0.000 1.143 2052 S HN 1.037 nan 8.310 nan 0.000 0.655 2053 T N 3.216 117.616 114.554 -0.257 0.000 2.767 2053 T HA 0.444 4.794 4.350 -0.000 0.000 0.284 2053 T C -0.097 174.375 174.700 -0.381 0.000 0.973 2053 T CA -0.498 61.357 62.100 -0.407 0.000 0.996 2053 T CB 1.038 69.441 68.868 -0.775 0.000 0.927 2053 T HN 0.263 nan 8.240 nan 0.000 0.456 2054 R N 1.693 122.087 120.500 -0.175 0.000 2.491 2054 R HA 0.508 4.848 4.340 -0.000 0.000 0.283 2054 R C 0.521 176.822 176.300 0.002 0.000 1.072 2054 R CA -0.383 55.676 56.100 -0.068 0.000 1.048 2054 R CB 0.516 30.808 30.300 -0.013 0.000 0.983 2054 R HN 0.749 nan 8.270 nan 0.000 0.450 2055 A N 1.988 124.861 122.820 0.088 0.000 2.332 2055 A HA 0.210 4.529 4.320 -0.000 0.000 0.258 2055 A C 0.178 177.811 177.584 0.082 0.000 1.087 2055 A CA -0.611 51.531 52.037 0.176 0.000 0.802 2055 A CB 0.319 19.406 19.000 0.146 0.000 1.042 2055 A HN 0.794 nan 8.150 nan 0.000 0.489 2056 T N -0.608 113.994 114.554 0.080 0.000 2.939 2056 T HA 0.376 4.725 4.350 -0.000 0.000 0.312 2056 T C 1.374 176.089 174.700 0.026 0.000 1.064 2056 T CA 0.541 62.668 62.100 0.045 0.000 1.136 2056 T CB 0.372 69.262 68.868 0.036 0.000 1.035 2056 T HN 2.414 nan 8.240 nan 0.000 0.538 2057 G N 1.177 109.990 108.800 0.022 0.000 2.212 2057 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.266 2057 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.266 2057 G C 0.163 175.068 174.900 0.008 0.000 0.978 2057 G CA -0.017 45.092 45.100 0.015 0.000 0.632 2057 G HN 1.051 nan 8.290 nan 0.000 0.537 2058 V N 2.983 122.898 119.914 0.001 0.000 2.488 2058 V HA 0.426 4.546 4.120 -0.000 0.000 0.277 2058 V C -1.140 174.990 176.094 0.060 0.000 1.046 2058 V CA -1.173 61.114 62.300 -0.022 0.000 0.986 2058 V CB 1.209 32.987 31.823 -0.074 0.000 0.989 2058 V HN 0.203 nan 8.190 nan 0.000 0.475 2059 P HA 0.209 nan 4.420 nan 0.000 0.272 2059 P C 0.614 178.035 177.300 0.202 0.000 1.223 2059 P CA -0.269 62.939 63.100 0.181 0.000 0.784 2059 P CB 0.818 32.660 31.700 0.237 0.000 0.923 2060 A N 3.381 126.261 122.820 0.100 0.000 2.024 2060 A HA -0.223 4.096 4.320 -0.000 0.000 0.220 2060 A C 1.931 179.531 177.584 0.026 0.000 1.164 2060 A CA 1.460 53.532 52.037 0.057 0.000 0.643 2060 A CB -0.879 18.134 19.000 0.021 0.000 0.806 2060 A HN 0.693 nan 8.150 nan 0.000 0.451 2061 R N -1.668 118.823 120.500 -0.016 0.000 2.237 2061 R HA 0.024 4.364 4.340 -0.000 0.000 0.219 2061 R C -0.466 175.663 176.300 -0.286 0.000 1.080 2061 R CA 0.341 56.340 56.100 -0.168 0.000 0.995 2061 R CB -0.510 29.638 30.300 -0.253 0.000 0.875 2061 R HN 0.360 nan 8.270 nan 0.000 0.462 2062 F N 2.036 121.937 119.950 -0.082 0.000 2.396 2062 F HA 0.272 4.799 4.527 -0.000 0.000 0.343 2062 F C 0.499 176.233 175.800 -0.110 0.000 1.104 2062 F CA -0.106 57.827 58.000 -0.111 0.000 1.161 2062 F CB 1.610 40.565 39.000 -0.076 0.000 1.146 2062 F HN 0.078 nan 8.300 nan 0.000 0.522 2063 S N 1.760 117.466 115.700 0.009 0.000 2.548 2063 S HA 0.767 5.237 4.470 -0.000 0.000 0.278 2063 S C -0.877 173.670 174.600 -0.088 0.000 1.150 2063 S CA -0.730 57.453 58.200 -0.030 0.000 0.907 2063 S CB 1.216 64.391 63.200 -0.040 0.000 1.108 2063 S HN 0.978 nan 8.310 nan 0.000 0.459 2064 G N 1.145 109.914 108.800 -0.051 0.000 2.454 2064 G HA2 0.801 4.761 3.960 -0.000 0.000 0.329 2064 G HA3 0.801 4.761 3.960 -0.000 0.000 0.329 2064 G C -0.480 174.460 174.900 0.066 0.000 1.177 2064 G CA -0.402 44.684 45.100 -0.022 0.000 0.951 2064 G HN 1.714 nan 8.290 nan 0.000 0.485 2065 S N -1.173 114.611 115.700 0.140 0.000 2.671 2065 S HA 0.946 5.415 4.470 -0.000 0.000 0.277 2065 S C -0.052 174.689 174.600 0.235 0.000 1.165 2065 S CA -0.048 58.237 58.200 0.141 0.000 0.822 2065 S CB 1.574 64.808 63.200 0.056 0.000 1.150 2065 S HN 2.624 nan 8.310 nan 0.000 0.479 2066 G N -0.037 108.834 108.800 0.118 0.000 2.555 2066 G HA2 0.436 4.395 3.960 -0.000 0.000 0.686 2066 G HA3 0.436 4.395 3.960 -0.000 0.000 0.686 2066 G C -0.499 174.340 174.900 -0.102 0.000 1.275 2066 G CA -0.023 45.042 45.100 -0.059 0.000 0.871 2066 G HN 2.280 nan 8.290 nan 0.000 0.603 2067 S N -0.736 114.710 115.700 -0.422 0.000 2.625 2067 S HA 1.018 5.488 4.470 -0.000 0.000 0.271 2067 S C 1.181 175.505 174.600 -0.460 0.000 1.161 2067 S CA 0.673 58.709 58.200 -0.273 0.000 0.820 2067 S CB 1.410 64.585 63.200 -0.042 0.000 1.137 2067 S HN 3.086 nan 8.310 nan 0.000 0.470 2068 G N 1.520 110.240 108.800 -0.134 0.000 2.595 2068 G HA2 -0.022 3.937 3.960 -0.000 0.000 0.297 2068 G HA3 -0.022 3.937 3.960 -0.000 0.000 0.297 2068 G C 0.787 175.641 174.900 -0.077 0.000 1.181 2068 G CA 0.956 46.005 45.100 -0.086 0.000 0.963 2068 G HN 2.107 nan 8.290 nan 0.000 0.541 2069 A N 0.311 123.035 122.820 -0.160 0.000 2.470 2069 A HA 0.667 4.987 4.320 -0.000 0.000 0.251 2069 A C 0.475 177.981 177.584 -0.130 0.000 1.245 2069 A CA 1.546 53.550 52.037 -0.055 0.000 0.932 2069 A CB 0.347 19.337 19.000 -0.017 0.000 1.037 2069 A HN 0.847 nan 8.150 nan 0.000 0.522 2070 E N -0.639 119.289 120.200 -0.453 0.000 2.241 2070 E HA 0.650 5.000 4.350 -0.000 0.000 0.263 2070 E C -1.670 174.545 176.600 -0.643 0.000 0.882 2070 E CA -0.240 55.953 56.400 -0.345 0.000 0.769 2070 E CB 0.879 30.448 29.700 -0.218 0.000 1.185 2070 E HN 0.202 nan 8.360 nan 0.000 0.415 2071 F N 1.573 121.589 119.950 0.109 0.000 2.578 2071 F HA 0.545 5.072 4.527 -0.000 0.000 0.311 2071 F C 0.035 176.019 175.800 0.306 0.000 1.094 2071 F CA -0.802 57.317 58.000 0.198 0.000 0.923 2071 F CB 2.568 41.694 39.000 0.211 0.000 1.230 2071 F HN 0.289 nan 8.300 nan 0.000 0.450 2072 T N 2.270 117.091 114.554 0.446 0.000 2.906 2072 T HA 0.760 5.110 4.350 -0.000 0.000 0.295 2072 T C -2.048 172.636 174.700 -0.027 0.000 1.061 2072 T CA -0.640 61.605 62.100 0.242 0.000 1.000 2072 T CB 1.635 70.550 68.868 0.078 0.000 1.103 2072 T HN 0.619 nan 8.240 nan 0.000 0.486 2073 L N 2.989 123.929 121.223 -0.471 0.000 2.356 2073 L HA 0.778 5.118 4.340 -0.000 0.000 0.277 2073 L C -0.671 175.906 176.870 -0.489 0.000 0.996 2073 L CA 0.043 54.405 54.840 -0.796 0.000 0.822 2073 L CB 2.190 43.189 42.059 -1.767 0.000 1.256 2073 L HN 0.836 nan 8.230 nan 0.000 0.413 2074 T N 6.288 120.635 114.554 -0.345 0.000 2.807 2074 T HA 0.615 4.965 4.350 -0.000 0.000 0.279 2074 T C -0.285 174.224 174.700 -0.318 0.000 0.993 2074 T CA -0.086 61.846 62.100 -0.280 0.000 0.970 2074 T CB 0.994 69.749 68.868 -0.188 0.000 0.950 2074 T HN 0.440 nan 8.240 nan 0.000 0.441 2075 I N 2.890 123.230 120.570 -0.383 0.000 2.359 2075 I HA 0.198 4.368 4.170 -0.000 0.000 0.284 2075 I C 1.435 177.335 176.117 -0.362 0.000 1.018 2075 I CA -0.607 60.388 61.300 -0.509 0.000 1.173 2075 I CB 1.559 39.159 38.000 -0.667 0.000 1.326 2075 I HN 0.742 nan 8.210 nan 0.000 0.462 2076 S N 2.433 117.952 115.700 -0.300 0.000 2.481 2076 S HA -0.031 4.439 4.470 -0.000 0.000 0.231 2076 S C 0.879 175.373 174.600 -0.176 0.000 0.996 2076 S CA 0.261 58.341 58.200 -0.199 0.000 0.942 2076 S CB 0.059 63.168 63.200 -0.151 0.000 0.768 2076 S HN 0.600 nan 8.310 nan 0.000 0.520 2077 S N 0.493 116.064 115.700 -0.216 0.000 2.417 2077 S HA 0.354 4.824 4.470 -0.000 0.000 0.189 2077 S C -0.652 173.840 174.600 -0.181 0.000 1.005 2077 S CA -0.755 57.351 58.200 -0.158 0.000 1.116 2077 S CB -0.314 62.820 63.200 -0.110 0.000 1.343 2077 S HN 0.418 nan 8.310 nan 0.000 0.406 2078 L N 4.548 125.653 121.223 -0.196 0.000 2.559 2078 L HA 0.146 4.485 4.340 -0.000 0.000 0.274 2078 L C 0.867 177.687 176.870 -0.084 0.000 1.205 2078 L CA 0.208 54.895 54.840 -0.254 0.000 0.907 2078 L CB 0.302 42.133 42.059 -0.379 0.000 1.153 2078 L HN 0.578 nan 8.230 nan 0.000 0.490 2079 Q N 1.880 121.636 119.800 -0.073 0.000 2.169 2079 Q HA 0.274 4.614 4.340 -0.000 0.000 0.234 2079 Q C 1.089 177.215 176.000 0.209 0.000 0.980 2079 Q CA -0.534 55.307 55.803 0.063 0.000 0.941 2079 Q CB 1.146 29.911 28.738 0.045 0.000 1.199 2079 Q HN 0.604 nan 8.270 nan 0.000 0.496 2080 S N 1.245 117.082 115.700 0.227 0.000 2.382 2080 S HA -0.150 4.320 4.470 -0.000 0.000 0.228 2080 S C 1.235 176.018 174.600 0.306 0.000 1.027 2080 S CA 1.527 59.900 58.200 0.288 0.000 0.991 2080 S CB -0.014 63.265 63.200 0.133 0.000 0.823 2080 S HN 0.621 nan 8.310 nan 0.000 0.469 2081 E N 1.033 121.352 120.200 0.197 0.000 2.476 2081 E HA 0.000 4.350 4.350 -0.000 0.000 0.191 2081 E C -0.077 176.636 176.600 0.189 0.000 1.064 2081 E CA 0.365 56.867 56.400 0.171 0.000 0.866 2081 E CB -0.172 29.603 29.700 0.124 0.000 0.952 2081 E HN 0.326 nan 8.360 nan 0.000 0.492 2082 D N 0.344 120.840 120.400 0.158 0.000 2.346 2082 D HA 0.063 4.702 4.640 -0.000 0.000 0.206 2082 D C -0.278 176.064 176.300 0.070 0.000 1.001 2082 D CA 0.135 54.199 54.000 0.106 0.000 0.871 2082 D CB -0.122 40.578 40.800 -0.167 0.000 0.943 2082 D HN 0.132 nan 8.370 nan 0.000 0.518 2083 F N 1.148 121.204 119.950 0.177 0.000 2.466 2083 F HA 0.443 4.970 4.527 -0.000 0.000 0.363 2083 F C 0.896 176.780 175.800 0.139 0.000 1.109 2083 F CA -0.271 57.831 58.000 0.171 0.000 1.161 2083 F CB 0.522 39.582 39.000 0.100 0.000 1.117 2083 F HN -0.166 nan 8.300 nan 0.000 0.539 2084 A N 2.051 125.041 122.820 0.284 0.000 2.588 2084 A HA 0.787 5.107 4.320 -0.000 0.000 0.309 2084 A C -1.596 176.010 177.584 0.037 0.000 1.173 2084 A CA -0.732 51.346 52.037 0.068 0.000 0.631 2084 A CB 0.622 19.535 19.000 -0.145 0.000 1.364 2084 A HN 0.205 nan 8.150 nan 0.000 0.526 2085 V N 0.579 120.422 119.914 -0.119 0.000 2.472 2085 V HA 0.512 4.632 4.120 -0.000 0.000 0.290 2085 V C -1.279 174.611 176.094 -0.340 0.000 1.037 2085 V CA -0.064 62.152 62.300 -0.139 0.000 0.908 2085 V CB 0.815 32.536 31.823 -0.169 0.000 0.985 2085 V HN 0.634 nan 8.190 nan 0.000 0.454 2086 Y N 3.622 123.854 120.300 -0.114 0.000 2.393 2086 Y HA 0.655 5.205 4.550 -0.000 0.000 0.341 2086 Y C -0.631 175.265 175.900 -0.006 0.000 0.988 2086 Y CA -0.598 57.539 58.100 0.061 0.000 1.078 2086 Y CB 1.796 40.377 38.460 0.203 0.000 1.203 2086 Y HN 0.511 nan 8.280 nan 0.000 0.453 2087 Y N 1.654 122.248 120.300 0.489 0.000 2.425 2087 Y HA 0.550 5.100 4.550 -0.000 0.000 0.344 2087 Y C -0.055 176.056 175.900 0.352 0.000 0.969 2087 Y CA -1.520 56.803 58.100 0.372 0.000 1.052 2087 Y CB 1.539 40.159 38.460 0.267 0.000 1.215 2087 Y HN 0.765 nan 8.280 nan 0.000 0.451 2088 c N 1.985 120.716 118.600 0.220 0.000 2.397 2088 c HA 0.850 5.420 4.570 -0.000 0.000 0.343 2088 c C -0.687 173.391 174.090 -0.021 0.000 1.188 2088 c CA -0.664 55.511 56.329 -0.257 0.000 1.992 2088 c CB 1.387 43.303 42.510 -0.990 0.000 2.358 2088 c HN 0.892 nan 8.230 nan 0.000 0.518 2089 Q N 1.423 121.125 119.800 -0.164 0.000 2.315 2089 Q HA 0.535 4.874 4.340 -0.000 0.000 0.273 2089 Q C -1.456 174.355 176.000 -0.314 0.000 1.053 2089 Q CA -0.113 55.524 55.803 -0.276 0.000 0.817 2089 Q CB 2.293 30.870 28.738 -0.268 0.000 1.326 2089 Q HN 0.951 nan 8.270 nan 0.000 0.423 2090 Q N 1.800 121.404 119.800 -0.326 0.000 2.266 2090 Q HA 0.429 4.768 4.340 -0.000 0.000 0.261 2090 Q C -1.384 174.420 176.000 -0.326 0.000 0.985 2090 Q CA -0.412 55.169 55.803 -0.370 0.000 0.873 2090 Q CB 0.972 29.555 28.738 -0.257 0.000 1.306 2090 Q HN 0.645 nan 8.270 nan 0.000 0.447 2091 Y N 0.232 120.279 120.300 -0.422 0.000 2.685 2091 Y HA 0.475 5.025 4.550 -0.000 0.000 0.284 2091 Y C -0.087 175.631 175.900 -0.304 0.000 0.944 2091 Y CA -0.808 56.792 58.100 -0.832 0.000 1.107 2091 Y CB -0.240 37.412 38.460 -1.347 0.000 1.188 2091 Y HN 0.818 nan 8.280 nan 0.000 0.635 2092 N N 1.356 119.991 118.700 -0.107 0.000 2.409 2092 N HA -0.088 4.652 4.740 -0.000 0.000 0.174 2092 N C -0.338 175.285 175.510 0.189 0.000 1.037 2092 N CA 0.380 53.432 53.050 0.003 0.000 0.898 2092 N CB 0.275 38.728 38.487 -0.057 0.000 1.010 2092 N HN 0.601 nan 8.380 nan 0.000 0.445 2093 N N -0.020 118.840 118.700 0.266 0.000 2.483 2093 N HA 0.021 4.761 4.740 -0.000 0.000 0.269 2093 N C -1.054 174.693 175.510 0.396 0.000 1.209 2093 N CA -0.185 53.023 53.050 0.263 0.000 0.969 2093 N CB 0.441 39.024 38.487 0.160 0.000 1.173 2093 N HN 0.166 nan 8.380 nan 0.000 0.475 2094 W N 1.050 122.395 121.300 0.075 0.000 3.211 2094 W HA 0.335 4.995 4.660 -0.000 0.000 0.335 2094 W C -2.551 173.979 176.519 0.018 0.000 1.113 2094 W CA -1.450 55.924 57.345 0.049 0.000 1.235 2094 W CB 1.283 30.779 29.460 0.059 0.000 1.365 2094 W HN 0.497 nan 8.180 nan 0.000 0.476 2095 P HA 0.087 nan 4.420 nan 0.000 0.267 2095 P C -2.497 174.450 177.300 -0.589 0.000 1.201 2095 P CA -0.386 62.079 63.100 -1.058 0.000 0.775 2095 P CB -0.038 31.261 31.700 -0.669 0.000 0.854 2096 P HA 0.164 nan 4.420 nan 0.000 0.270 2096 P C -0.478 176.512 177.300 -0.517 0.000 1.242 2096 P CA 0.031 62.792 63.100 -0.566 0.000 0.768 2096 P CB 0.558 31.764 31.700 -0.823 0.000 0.820 2097 R N 3.203 123.527 120.500 -0.293 0.000 2.748 2097 R HA 0.286 4.626 4.340 -0.000 0.000 0.283 2097 R C -0.340 175.963 176.300 0.006 0.000 1.507 2097 R CA -0.483 55.519 56.100 -0.164 0.000 1.666 2097 R CB -0.224 30.029 30.300 -0.080 0.000 1.237 2097 R HN 0.363 nan 8.270 nan 0.000 0.633 2098 Y N 0.129 120.407 120.300 -0.038 0.000 2.397 2098 Y HA 0.295 4.845 4.550 -0.000 0.000 0.335 2098 Y C 1.352 177.172 175.900 -0.134 0.000 1.213 2098 Y CA -0.742 57.313 58.100 -0.076 0.000 1.391 2098 Y CB 0.651 39.066 38.460 -0.075 0.000 1.293 2098 Y HN 0.243 nan 8.280 nan 0.000 0.557 2099 T N -0.596 113.928 114.554 -0.050 0.000 2.883 2099 T HA 0.778 5.127 4.350 -0.000 0.000 0.301 2099 T C -1.147 173.381 174.700 -0.286 0.000 1.158 2099 T CA -0.939 61.107 62.100 -0.090 0.000 1.007 2099 T CB 1.520 70.392 68.868 0.006 0.000 1.186 2099 T HN 0.203 nan 8.240 nan 0.000 0.499 2100 F N 0.018 119.972 119.950 0.007 0.000 2.538 2100 F HA 0.725 5.252 4.527 -0.000 0.000 0.325 2100 F C 1.124 176.946 175.800 0.036 0.000 1.066 2100 F CA -0.581 57.418 58.000 -0.001 0.000 0.946 2100 F CB 1.910 40.868 39.000 -0.070 0.000 1.199 2100 F HN 1.022 nan 8.300 nan 0.000 0.473 2101 G N 0.347 109.318 108.800 0.284 0.000 2.537 2101 G HA2 0.233 4.193 3.960 -0.000 0.000 0.273 2101 G HA3 0.233 4.193 3.960 -0.000 0.000 0.273 2101 G C 0.154 175.250 174.900 0.325 0.000 1.189 2101 G CA -0.415 44.823 45.100 0.230 0.000 0.881 2101 G HN 0.539 nan 8.290 nan 0.000 0.535 2102 Q N -0.202 119.745 119.800 0.245 0.000 2.482 2102 Q HA 0.174 4.514 4.340 -0.000 0.000 0.209 2102 Q C 1.307 177.475 176.000 0.281 0.000 0.961 2102 Q CA 0.805 56.763 55.803 0.259 0.000 0.945 2102 Q CB -0.046 28.789 28.738 0.161 0.000 1.012 2102 Q HN 1.157 nan 8.270 nan 0.000 0.515 2103 G N 0.247 109.174 108.800 0.211 0.000 2.690 2103 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.686 2103 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.686 2103 G C -0.745 174.156 174.900 0.001 0.000 1.277 2103 G CA -0.505 44.532 45.100 -0.105 0.000 0.799 2103 G HN 0.064 nan 8.290 nan 0.000 0.613 2104 T N 0.993 115.555 114.554 0.012 0.000 2.840 2104 T HA 0.553 4.902 4.350 -0.000 0.000 0.287 2104 T C 0.446 175.209 174.700 0.106 0.000 0.991 2104 T CA -0.575 61.583 62.100 0.097 0.000 0.964 2104 T CB 1.350 70.315 68.868 0.161 0.000 0.954 2104 T HN 0.735 nan 8.240 nan 0.000 0.438 2105 R N 3.156 123.715 120.500 0.097 0.000 2.267 2105 R HA 0.442 4.782 4.340 -0.000 0.000 0.319 2105 R C -0.865 175.549 176.300 0.190 0.000 1.067 2105 R CA -0.659 55.520 56.100 0.132 0.000 0.936 2105 R CB 0.181 30.548 30.300 0.111 0.000 1.006 2105 R HN 0.334 nan 8.270 nan 0.000 0.452 2106 L N 5.301 126.682 121.223 0.263 0.000 2.277 2106 L HA 0.352 4.692 4.340 -0.000 0.000 0.284 2106 L C -1.040 176.092 176.870 0.436 0.000 1.028 2106 L CA -0.216 54.801 54.840 0.295 0.000 0.835 2106 L CB 1.089 43.304 42.059 0.260 0.000 1.215 2106 L HN 0.752 nan 8.230 nan 0.000 0.425 2107 E N 4.210 124.659 120.200 0.415 0.000 2.281 2107 E HA 0.590 4.940 4.350 -0.000 0.000 0.262 2107 E C -0.818 175.935 176.600 0.255 0.000 0.933 2107 E CA -0.815 55.806 56.400 0.368 0.000 0.809 2107 E CB 1.441 31.327 29.700 0.311 0.000 1.242 2107 E HN 0.466 nan 8.360 nan 0.000 0.418 2108 I N 1.339 121.787 120.570 -0.203 0.000 2.496 2108 I HA 0.105 4.275 4.170 -0.000 0.000 0.285 2108 I C 0.401 176.430 176.117 -0.147 0.000 1.080 2108 I CA -0.288 60.728 61.300 -0.472 0.000 1.404 2108 I CB 0.605 38.144 38.000 -0.768 0.000 1.403 2108 I HN 0.474 nan 8.210 nan 0.000 0.539 2109 K N 7.697 128.047 120.400 -0.084 0.000 2.248 2109 K HA 0.411 4.731 4.320 -0.000 0.000 0.281 2109 K C -0.393 176.042 176.600 -0.274 0.000 1.054 2109 K CA -0.546 55.701 56.287 -0.068 0.000 0.903 2109 K CB 0.795 33.338 32.500 0.072 0.000 1.077 2109 K HN 0.669 nan 8.250 nan 0.000 0.474 2110 R N 0.610 120.748 120.500 -0.603 0.000 2.987 2110 R HA 0.423 4.763 4.340 -0.000 0.000 0.248 2110 R C -0.599 175.533 176.300 -0.280 0.000 1.264 2110 R CA -0.959 54.865 56.100 -0.459 0.000 1.026 2110 R CB 0.206 30.182 30.300 -0.539 0.000 1.286 2110 R HN 0.493 nan 8.270 nan 0.000 0.483 2111 T N -1.140 113.333 114.554 -0.134 0.000 2.813 2111 T HA 0.251 4.601 4.350 -0.000 0.000 0.297 2111 T C 0.545 175.316 174.700 0.119 0.000 1.036 2111 T CA -0.807 61.298 62.100 0.008 0.000 1.044 2111 T CB 0.845 69.719 68.868 0.010 0.000 0.993 2111 T HN 0.279 nan 8.240 nan 0.000 0.535 2112 V N 1.652 121.678 119.914 0.186 0.000 2.572 2112 V HA 0.487 4.607 4.120 -0.000 0.000 0.291 2112 V C 0.665 176.903 176.094 0.241 0.000 1.039 2112 V CA -0.079 62.387 62.300 0.276 0.000 1.055 2112 V CB 0.081 32.019 31.823 0.191 0.000 0.969 2112 V HN 1.228 nan 8.190 nan 0.000 0.482 2113 A N 4.752 127.771 122.820 0.331 0.000 2.353 2113 A HA 0.832 5.151 4.320 -0.000 0.000 0.299 2113 A C -0.013 177.719 177.584 0.246 0.000 1.089 2113 A CA -0.285 51.896 52.037 0.240 0.000 0.736 2113 A CB 1.248 20.364 19.000 0.193 0.000 1.195 2113 A HN 1.242 nan 8.150 nan 0.000 0.447 2114 A N 4.231 127.142 122.820 0.153 0.000 2.425 2114 A HA 0.682 5.002 4.320 -0.000 0.000 0.249 2114 A C -2.257 175.326 177.584 -0.002 0.000 1.084 2114 A CA -1.188 50.884 52.037 0.059 0.000 0.781 2114 A CB -0.302 18.733 19.000 0.058 0.000 1.019 2114 A HN 0.594 nan 8.150 nan 0.000 0.490 2115 P HA 0.208 nan 4.420 nan 0.000 0.279 2115 P C -0.428 176.838 177.300 -0.056 0.000 1.239 2115 P CA -0.170 62.906 63.100 -0.041 0.000 0.789 2115 P CB 1.146 32.676 31.700 -0.283 0.000 0.933 2116 S N 1.606 117.308 115.700 0.004 0.000 2.452 2116 S HA 0.403 4.873 4.470 -0.000 0.000 0.284 2116 S C 0.099 174.555 174.600 -0.240 0.000 1.171 2116 S CA -0.707 57.419 58.200 -0.123 0.000 1.064 2116 S CB 0.328 63.502 63.200 -0.043 0.000 0.967 2116 S HN 0.223 nan 8.310 nan 0.000 0.484 2117 V N 4.230 123.891 119.914 -0.422 0.000 2.439 2117 V HA 0.577 4.697 4.120 -0.000 0.000 0.282 2117 V C -0.597 175.122 176.094 -0.625 0.000 1.039 2117 V CA -0.527 61.564 62.300 -0.349 0.000 0.913 2117 V CB 0.237 31.916 31.823 -0.242 0.000 0.983 2117 V HN 0.865 nan 8.190 nan 0.000 0.460 2118 F N 3.825 123.717 119.950 -0.097 0.000 2.631 2118 F HA 0.763 5.290 4.527 -0.000 0.000 0.328 2118 F C -0.175 175.461 175.800 -0.274 0.000 1.067 2118 F CA -0.941 56.928 58.000 -0.218 0.000 0.969 2118 F CB 2.027 40.867 39.000 -0.267 0.000 1.332 2118 F HN 0.319 nan 8.300 nan 0.000 0.490 2119 I N 1.215 121.614 120.570 -0.285 0.000 2.685 2119 I HA 0.408 4.578 4.170 -0.000 0.000 0.289 2119 I C -2.066 173.795 176.117 -0.426 0.000 1.292 2119 I CA -0.386 60.794 61.300 -0.199 0.000 1.050 2119 I CB 1.211 39.242 38.000 0.051 0.000 1.301 2119 I HN 0.409 nan 8.210 nan 0.000 0.425 2120 F N 8.660 128.650 119.950 0.067 0.000 2.403 2120 F HA 0.555 5.082 4.527 -0.000 0.000 0.355 2120 F C -2.059 173.644 175.800 -0.162 0.000 1.119 2120 F CA -2.161 55.806 58.000 -0.056 0.000 1.007 2120 F CB 1.020 40.011 39.000 -0.016 0.000 1.194 2120 F HN 0.217 nan 8.300 nan 0.000 0.443 2121 P HA 0.118 nan 4.420 nan 0.000 0.270 2121 P C -2.508 174.711 177.300 -0.135 0.000 1.223 2121 P CA -1.151 61.708 63.100 -0.401 0.000 0.785 2121 P CB -0.102 31.193 31.700 -0.676 0.000 0.923 2122 P HA -0.005 nan 4.420 nan 0.000 0.268 2122 P C 0.127 177.361 177.300 -0.110 0.000 1.208 2122 P CA 0.249 63.248 63.100 -0.169 0.000 0.777 2122 P CB 0.176 31.667 31.700 -0.348 0.000 0.875 2123 S N 0.523 116.168 115.700 -0.091 0.000 2.669 2123 S HA 0.179 4.649 4.470 -0.000 0.000 0.270 2123 S C 0.769 175.337 174.600 -0.053 0.000 1.225 2123 S CA -0.435 57.728 58.200 -0.061 0.000 0.991 2123 S CB 0.590 63.755 63.200 -0.059 0.000 0.987 2123 S HN 0.291 nan 8.310 nan 0.000 0.552 2124 D N 0.698 121.079 120.400 -0.031 0.000 2.097 2124 D HA -0.090 4.550 4.640 -0.000 0.000 0.195 2124 D C 1.796 178.080 176.300 -0.027 0.000 0.989 2124 D CA 1.484 55.472 54.000 -0.020 0.000 0.827 2124 D CB -0.357 40.438 40.800 -0.008 0.000 0.966 2124 D HN 0.826 nan 8.370 nan 0.000 0.456 2125 E N 0.342 120.524 120.200 -0.031 0.000 2.070 2125 E HA -0.276 4.074 4.350 -0.000 0.000 0.197 2125 E C 2.008 178.585 176.600 -0.039 0.000 1.004 2125 E CA 1.214 57.595 56.400 -0.031 0.000 0.805 2125 E CB 0.015 29.695 29.700 -0.033 0.000 0.744 2125 E HN 0.282 nan 8.360 nan 0.000 0.451 2126 Q N -0.116 119.652 119.800 -0.053 0.000 2.020 2126 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 2126 Q C 2.276 178.235 176.000 -0.069 0.000 0.982 2126 Q CA 1.143 56.906 55.803 -0.066 0.000 0.838 2126 Q CB -0.041 28.645 28.738 -0.087 0.000 0.899 2126 Q HN 0.243 nan 8.270 nan 0.000 0.423 2127 L N 1.135 122.313 121.223 -0.075 0.000 2.129 2127 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 2127 L C 2.189 179.040 176.870 -0.031 0.000 1.087 2127 L CA 1.759 56.562 54.840 -0.063 0.000 0.757 2127 L CB -0.653 41.380 42.059 -0.043 0.000 0.896 2127 L HN 0.119 nan 8.230 nan 0.000 0.434 2128 K N -0.837 119.548 120.400 -0.026 0.000 2.432 2128 K HA -0.003 4.317 4.320 -0.000 0.000 0.196 2128 K C 1.878 178.468 176.600 -0.017 0.000 1.038 2128 K CA 0.821 57.099 56.287 -0.015 0.000 0.986 2128 K CB -0.020 32.472 32.500 -0.013 0.000 0.782 2128 K HN 0.409 nan 8.250 nan 0.000 0.485 2129 S N -2.200 113.484 115.700 -0.026 0.000 2.540 2129 S HA 0.250 4.720 4.470 -0.000 0.000 0.218 2129 S C 1.325 175.911 174.600 -0.023 0.000 0.977 2129 S CA 0.208 58.394 58.200 -0.024 0.000 0.918 2129 S CB 0.512 63.695 63.200 -0.029 0.000 0.806 2129 S HN 0.352 nan 8.310 nan 0.000 0.496 2130 G N 1.064 109.850 108.800 -0.023 0.000 2.254 2130 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.225 2130 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.225 2130 G C 0.299 175.182 174.900 -0.028 0.000 1.003 2130 G CA 0.245 45.335 45.100 -0.018 0.000 0.622 2130 G HN 1.302 nan 8.290 nan 0.000 0.507 2131 T N -1.875 112.651 114.554 -0.047 0.000 2.950 2131 T HA 0.896 5.246 4.350 -0.000 0.000 0.288 2131 T C -0.289 174.338 174.700 -0.120 0.000 1.035 2131 T CA 0.334 62.395 62.100 -0.066 0.000 1.028 2131 T CB 2.363 71.196 68.868 -0.057 0.000 1.109 2131 T HN 1.919 nan 8.240 nan 0.000 0.514 2132 A N 1.764 124.487 122.820 -0.162 0.000 2.476 2132 A HA 0.674 4.994 4.320 -0.000 0.000 0.280 2132 A C -0.205 177.221 177.584 -0.264 0.000 1.081 2132 A CA -0.841 51.016 52.037 -0.300 0.000 0.753 2132 A CB 0.894 19.561 19.000 -0.555 0.000 1.248 2132 A HN 1.310 nan 8.150 nan 0.000 0.424 2133 S N 1.024 116.592 115.700 -0.219 0.000 2.482 2133 S HA 0.779 5.249 4.470 -0.000 0.000 0.303 2133 S C -0.473 174.046 174.600 -0.134 0.000 1.091 2133 S CA -0.706 57.396 58.200 -0.164 0.000 1.057 2133 S CB 1.591 64.729 63.200 -0.103 0.000 1.031 2133 S HN 0.841 nan 8.310 nan 0.000 0.485 2134 V N 2.766 122.603 119.914 -0.129 0.000 2.435 2134 V HA 0.541 4.661 4.120 -0.000 0.000 0.290 2134 V C -0.354 175.832 176.094 0.153 0.000 1.030 2134 V CA -0.712 61.598 62.300 0.016 0.000 0.881 2134 V CB 1.541 33.384 31.823 0.034 0.000 0.983 2134 V HN 0.833 nan 8.190 nan 0.000 0.445 2135 V N 3.611 123.731 119.914 0.343 0.000 2.459 2135 V HA 0.423 4.543 4.120 -0.000 0.000 0.295 2135 V C -0.249 176.173 176.094 0.547 0.000 1.029 2135 V CA -0.466 62.098 62.300 0.441 0.000 0.874 2135 V CB 1.710 33.751 31.823 0.363 0.000 0.985 2135 V HN 1.035 nan 8.190 nan 0.000 0.438 2136 c N 7.434 126.348 118.600 0.522 0.000 2.322 2136 c HA 0.782 5.351 4.570 -0.000 0.000 0.324 2136 c C -0.707 173.515 174.090 0.220 0.000 1.249 2136 c CA -0.624 55.862 56.329 0.261 0.000 1.453 2136 c CB 0.213 42.683 42.510 -0.067 0.000 2.145 2136 c HN 0.849 nan 8.230 nan 0.000 0.466 2137 L N 6.853 128.212 121.223 0.228 0.000 2.296 2137 L HA 0.771 5.111 4.340 -0.000 0.000 0.286 2137 L C -1.180 175.820 176.870 0.217 0.000 1.023 2137 L CA -0.158 54.844 54.840 0.270 0.000 0.812 2137 L CB 1.363 43.656 42.059 0.389 0.000 1.223 2137 L HN 0.621 nan 8.230 nan 0.000 0.421 2138 L N 5.319 126.658 121.223 0.193 0.000 2.277 2138 L HA 0.503 4.843 4.340 -0.000 0.000 0.284 2138 L C -0.307 176.787 176.870 0.373 0.000 1.028 2138 L CA -0.024 54.909 54.840 0.155 0.000 0.835 2138 L CB 0.897 42.902 42.059 -0.091 0.000 1.215 2138 L HN 0.604 nan 8.230 nan 0.000 0.425 2139 N N 2.311 121.218 118.700 0.345 0.000 2.421 2139 N HA 0.296 5.035 4.740 -0.000 0.000 0.285 2139 N C -0.547 175.141 175.510 0.297 0.000 1.027 2139 N CA -0.431 52.815 53.050 0.326 0.000 0.918 2139 N CB 0.623 39.310 38.487 0.334 0.000 1.152 2139 N HN 0.455 nan 8.380 nan 0.000 0.485 2140 N N 1.156 119.960 118.700 0.174 0.000 2.614 2140 N HA -0.229 4.511 4.740 -0.000 0.000 0.276 2140 N C -1.443 174.143 175.510 0.128 0.000 1.119 2140 N CA 0.901 53.990 53.050 0.066 0.000 0.742 2140 N CB -1.409 37.116 38.487 0.063 0.000 0.900 2140 N HN 0.442 nan 8.380 nan 0.000 0.549 2141 F N -1.498 118.495 119.950 0.072 0.000 2.598 2141 F HA 0.853 5.380 4.527 -0.000 0.000 0.327 2141 F C -0.463 175.494 175.800 0.262 0.000 1.057 2141 F CA -1.480 56.540 58.000 0.034 0.000 0.957 2141 F CB 1.403 40.244 39.000 -0.264 0.000 1.278 2141 F HN 0.049 nan 8.300 nan 0.000 0.484 2142 Y N 2.052 122.579 120.300 0.379 0.000 2.519 2142 Y HA 0.572 5.122 4.550 -0.000 0.000 0.336 2142 Y C -2.950 173.252 175.900 0.502 0.000 1.089 2142 Y CA -2.300 56.041 58.100 0.403 0.000 1.025 2142 Y CB 2.659 41.238 38.460 0.199 0.000 1.318 2142 Y HN 0.521 nan 8.280 nan 0.000 0.452 2143 P HA 0.212 nan 4.420 nan 0.000 0.279 2143 P C 0.113 177.341 177.300 -0.120 0.000 1.282 2143 P CA -0.152 62.417 63.100 -0.886 0.000 0.788 2143 P CB 1.154 32.429 31.700 -0.708 0.000 1.139 2144 R N -0.347 119.939 120.500 -0.356 0.000 2.127 2144 R HA -0.127 4.213 4.340 -0.000 0.000 0.238 2144 R C 0.048 176.366 176.300 0.031 0.000 1.134 2144 R CA 1.215 57.093 56.100 -0.369 0.000 0.975 2144 R CB -0.336 29.471 30.300 -0.823 0.000 0.865 2144 R HN 0.471 nan 8.270 nan 0.000 0.447 2145 E N 0.380 120.558 120.200 -0.038 0.000 2.328 2145 E HA 0.186 4.536 4.350 -0.000 0.000 0.265 2145 E C -0.948 175.672 176.600 0.034 0.000 1.057 2145 E CA 0.361 56.746 56.400 -0.025 0.000 0.916 2145 E CB 1.338 30.987 29.700 -0.084 0.000 0.993 2145 E HN 0.355 nan 8.360 nan 0.000 0.446 2146 A N 3.676 126.506 122.820 0.015 0.000 2.556 2146 A HA 0.704 5.024 4.320 -0.000 0.000 0.294 2146 A C -1.009 176.539 177.584 -0.060 0.000 1.091 2146 A CA -0.883 51.127 52.037 -0.045 0.000 0.704 2146 A CB 1.569 20.422 19.000 -0.245 0.000 1.300 2146 A HN 0.414 nan 8.150 nan 0.000 0.406 2147 K N 1.474 121.828 120.400 -0.076 0.000 2.463 2147 K HA 0.637 4.957 4.320 -0.000 0.000 0.255 2147 K C -1.658 174.888 176.600 -0.090 0.000 0.942 2147 K CA -0.379 55.871 56.287 -0.063 0.000 0.814 2147 K CB 1.651 34.120 32.500 -0.052 0.000 1.122 2147 K HN 0.500 nan 8.250 nan 0.000 0.425 2148 V N 3.412 123.278 119.914 -0.081 0.000 2.769 2148 V HA 0.468 4.588 4.120 -0.000 0.000 0.312 2148 V C -0.615 175.414 176.094 -0.108 0.000 1.058 2148 V CA -0.772 61.448 62.300 -0.133 0.000 0.952 2148 V CB 1.771 33.509 31.823 -0.141 0.000 1.019 2148 V HN 0.804 nan 8.190 nan 0.000 0.445 2149 Q N 1.546 121.235 119.800 -0.185 0.000 2.284 2149 Q HA 0.348 4.688 4.340 -0.000 0.000 0.269 2149 Q C -1.947 173.953 176.000 -0.166 0.000 1.026 2149 Q CA -0.475 55.270 55.803 -0.096 0.000 0.831 2149 Q CB 2.788 31.493 28.738 -0.054 0.000 1.322 2149 Q HN 0.743 nan 8.270 nan 0.000 0.419 2150 W N 2.344 123.650 121.300 0.009 0.000 2.351 2150 W HA 0.411 5.071 4.660 -0.000 0.000 0.311 2150 W C 0.054 176.557 176.519 -0.028 0.000 1.168 2150 W CA -0.295 57.059 57.345 0.015 0.000 1.200 2150 W CB 1.109 30.599 29.460 0.050 0.000 1.221 2150 W HN 0.175 nan 8.180 nan 0.000 0.519 2151 K N 2.602 123.109 120.400 0.179 0.000 2.463 2151 K HA 0.521 4.841 4.320 -0.000 0.000 0.255 2151 K C -1.321 175.239 176.600 -0.067 0.000 0.942 2151 K CA -0.924 55.378 56.287 0.025 0.000 0.814 2151 K CB 2.223 34.703 32.500 -0.033 0.000 1.122 2151 K HN 0.136 nan 8.250 nan 0.000 0.425 2152 V N 3.640 123.429 119.914 -0.207 0.000 2.313 2152 V HA 0.102 4.222 4.120 -0.000 0.000 0.278 2152 V C -0.461 175.349 176.094 -0.474 0.000 1.017 2152 V CA -0.566 61.435 62.300 -0.498 0.000 0.823 2152 V CB 0.875 32.334 31.823 -0.607 0.000 1.010 2152 V HN 0.860 nan 8.190 nan 0.000 0.443 2153 D N 4.114 124.278 120.400 -0.393 0.000 2.716 2153 D HA -0.193 4.447 4.640 -0.000 0.000 0.239 2153 D C 0.735 176.931 176.300 -0.174 0.000 1.125 2153 D CA 1.216 55.069 54.000 -0.244 0.000 0.681 2153 D CB -1.116 39.559 40.800 -0.210 0.000 1.070 2153 D HN 0.885 nan 8.370 nan 0.000 0.432 2154 N N -2.040 116.570 118.700 -0.149 0.000 2.776 2154 N HA -0.223 4.517 4.740 -0.000 0.000 0.249 2154 N C -0.905 174.545 175.510 -0.099 0.000 1.111 2154 N CA 1.305 54.293 53.050 -0.102 0.000 0.711 2154 N CB -0.818 37.622 38.487 -0.079 0.000 1.065 2154 N HN 0.645 nan 8.380 nan 0.000 0.556 2155 A N -0.156 122.589 122.820 -0.125 0.000 2.356 2155 A HA 0.598 4.918 4.320 -0.000 0.000 0.310 2155 A C -0.228 177.309 177.584 -0.077 0.000 1.075 2155 A CA -0.621 51.350 52.037 -0.109 0.000 0.746 2155 A CB 1.217 20.123 19.000 -0.156 0.000 1.221 2155 A HN 0.200 nan 8.150 nan 0.000 0.443 2156 L N 2.086 123.283 121.223 -0.044 0.000 2.490 2156 L HA 0.167 4.506 4.340 -0.000 0.000 0.274 2156 L C -0.194 176.678 176.870 0.003 0.000 1.201 2156 L CA 0.808 55.642 54.840 -0.010 0.000 0.869 2156 L CB 0.692 42.747 42.059 -0.006 0.000 1.123 2156 L HN 0.704 nan 8.230 nan 0.000 0.484 2157 Q N 2.508 122.339 119.800 0.051 0.000 2.257 2157 Q HA 0.476 4.815 4.340 -0.000 0.000 0.262 2157 Q C -0.801 175.241 176.000 0.071 0.000 0.997 2157 Q CA -0.339 55.502 55.803 0.064 0.000 0.873 2157 Q CB 2.022 30.829 28.738 0.115 0.000 1.312 2157 Q HN 0.598 nan 8.270 nan 0.000 0.450 2158 S N -0.652 115.078 115.700 0.050 0.000 2.689 2158 S HA 0.519 4.989 4.470 -0.000 0.000 0.274 2158 S C 0.097 174.719 174.600 0.036 0.000 1.176 2158 S CA 0.411 58.638 58.200 0.046 0.000 1.014 2158 S CB 0.418 63.637 63.200 0.032 0.000 1.071 2158 S HN 0.884 nan 8.310 nan 0.000 0.478 2159 G N 4.164 112.988 108.800 0.040 0.000 2.141 2159 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.242 2159 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.242 2159 G C 0.018 174.929 174.900 0.019 0.000 0.982 2159 G CA 0.532 45.650 45.100 0.030 0.000 0.662 2159 G HN 1.159 nan 8.290 nan 0.000 0.527 2160 N N -0.255 118.452 118.700 0.012 0.000 2.238 2160 N HA 0.404 5.144 4.740 -0.000 0.000 0.235 2160 N C 0.289 175.763 175.510 -0.060 0.000 1.209 2160 N CA 0.606 53.645 53.050 -0.019 0.000 0.879 2160 N CB 0.499 38.972 38.487 -0.022 0.000 1.136 2160 N HN 0.899 nan 8.380 nan 0.000 0.517 2161 S N -1.148 114.541 115.700 -0.019 0.000 2.627 2161 S HA 0.624 5.094 4.470 -0.000 0.000 0.283 2161 S C -1.198 173.436 174.600 0.058 0.000 1.127 2161 S CA -0.754 57.436 58.200 -0.017 0.000 0.863 2161 S CB 2.420 65.629 63.200 0.015 0.000 1.121 2161 S HN 0.090 nan 8.310 nan 0.000 0.479 2162 Q N 0.041 119.892 119.800 0.086 0.000 2.379 2162 Q HA 0.461 4.801 4.340 -0.000 0.000 0.278 2162 Q C -1.451 174.626 176.000 0.129 0.000 1.068 2162 Q CA -0.642 55.216 55.803 0.093 0.000 0.816 2162 Q CB 2.782 31.555 28.738 0.059 0.000 1.387 2162 Q HN 0.765 nan 8.270 nan 0.000 0.413 2163 E N 0.592 120.861 120.200 0.115 0.000 2.221 2163 E HA 0.600 4.950 4.350 -0.000 0.000 0.268 2163 E C -1.175 175.487 176.600 0.103 0.000 0.933 2163 E CA -0.527 55.946 56.400 0.123 0.000 0.809 2163 E CB 2.327 32.094 29.700 0.112 0.000 1.190 2163 E HN 0.277 nan 8.360 nan 0.000 0.406 2164 S N 1.084 116.853 115.700 0.114 0.000 2.540 2164 S HA 0.522 4.992 4.470 -0.000 0.000 0.275 2164 S C -1.484 173.189 174.600 0.122 0.000 1.123 2164 S CA -0.607 57.654 58.200 0.102 0.000 0.907 2164 S CB 1.345 64.599 63.200 0.090 0.000 1.081 2164 S HN 0.222 nan 8.310 nan 0.000 0.476 2165 V N 3.735 123.717 119.914 0.113 0.000 2.638 2165 V HA 0.540 4.660 4.120 -0.000 0.000 0.306 2165 V C 0.570 176.741 176.094 0.129 0.000 1.052 2165 V CA -0.786 61.595 62.300 0.136 0.000 0.885 2165 V CB 1.851 33.746 31.823 0.120 0.000 0.999 2165 V HN 1.031 nan 8.190 nan 0.000 0.424 2166 T N 1.222 115.861 114.554 0.141 0.000 2.766 2166 T HA 0.380 4.730 4.350 -0.000 0.000 0.295 2166 T C 0.073 174.869 174.700 0.159 0.000 1.024 2166 T CA -0.638 61.531 62.100 0.115 0.000 1.018 2166 T CB 0.800 69.712 68.868 0.073 0.000 1.002 2166 T HN 0.606 nan 8.240 nan 0.000 0.532 2167 E N 0.617 120.876 120.200 0.098 0.000 2.392 2167 E HA 0.071 4.421 4.350 -0.000 0.000 0.256 2167 E C 0.159 176.738 176.600 -0.034 0.000 1.145 2167 E CA -0.335 56.121 56.400 0.093 0.000 0.929 2167 E CB 0.448 30.178 29.700 0.051 0.000 0.998 2167 E HN 0.736 nan 8.360 nan 0.000 0.442 2168 Q N 1.406 121.120 119.800 -0.144 0.000 2.274 2168 Q HA -0.074 4.266 4.340 -0.000 0.000 0.280 2168 Q C -0.629 175.196 176.000 -0.292 0.000 1.047 2168 Q CA 0.176 55.672 55.803 -0.511 0.000 0.907 2168 Q CB 0.371 28.845 28.738 -0.439 0.000 1.171 2168 Q HN 0.310 nan 8.270 nan 0.000 0.381 2169 D N 1.502 121.716 120.400 -0.311 0.000 2.458 2169 D HA -0.047 4.593 4.640 -0.000 0.000 0.243 2169 D C 0.906 177.109 176.300 -0.161 0.000 1.146 2169 D CA 0.594 54.483 54.000 -0.185 0.000 0.877 2169 D CB 0.894 41.597 40.800 -0.162 0.000 1.176 2169 D HN 0.601 nan 8.370 nan 0.000 0.461 2170 S N 3.744 119.381 115.700 -0.105 0.000 2.419 2170 S HA -0.188 4.282 4.470 -0.000 0.000 0.233 2170 S C 1.426 175.974 174.600 -0.088 0.000 1.016 2170 S CA 0.696 58.846 58.200 -0.084 0.000 0.974 2170 S CB -0.106 63.067 63.200 -0.044 0.000 0.786 2170 S HN 0.476 nan 8.310 nan 0.000 0.492 2171 K N 1.481 121.830 120.400 -0.085 0.000 2.121 2171 K HA 0.034 4.354 4.320 -0.000 0.000 0.203 2171 K C 1.386 177.929 176.600 -0.094 0.000 1.041 2171 K CA 1.401 57.644 56.287 -0.074 0.000 0.969 2171 K CB -0.390 32.077 32.500 -0.054 0.000 0.799 2171 K HN 0.638 nan 8.250 nan 0.000 0.456 2172 D N -0.595 119.740 120.400 -0.108 0.000 2.398 2172 D HA 0.059 4.699 4.640 -0.000 0.000 0.210 2172 D C -0.123 176.076 176.300 -0.169 0.000 1.094 2172 D CA -0.010 53.921 54.000 -0.116 0.000 0.839 2172 D CB 0.456 41.208 40.800 -0.081 0.000 0.963 2172 D HN -0.097 nan 8.370 nan 0.000 0.506 2173 S N -0.786 114.784 115.700 -0.217 0.000 3.561 2173 S HA -0.164 4.305 4.470 -0.000 0.000 0.318 2173 S C 0.506 174.911 174.600 -0.325 0.000 1.181 2173 S CA 1.037 59.057 58.200 -0.300 0.000 0.916 2173 S CB -2.428 60.575 63.200 -0.328 0.000 0.966 2173 S HN 0.859 nan 8.310 nan 0.000 0.550 2174 T N -1.591 112.783 114.554 -0.300 0.000 2.922 2174 T HA 0.797 5.147 4.350 -0.000 0.000 0.281 2174 T C -0.354 174.013 174.700 -0.555 0.000 1.005 2174 T CA -0.661 61.273 62.100 -0.277 0.000 0.982 2174 T CB 1.139 69.925 68.868 -0.137 0.000 1.158 2174 T HN 0.147 nan 8.240 nan 0.000 0.566 2175 Y N -0.829 119.211 120.300 -0.435 0.000 2.598 2175 Y HA 0.685 5.235 4.550 -0.000 0.000 0.340 2175 Y C 0.376 175.852 175.900 -0.706 0.000 1.038 2175 Y CA -0.852 56.899 58.100 -0.583 0.000 1.100 2175 Y CB 2.621 40.629 38.460 -0.754 0.000 1.281 2175 Y HN 0.769 nan 8.280 nan 0.000 0.488 2176 S N 1.707 117.335 115.700 -0.121 0.000 2.549 2176 S HA 0.708 5.178 4.470 -0.000 0.000 0.280 2176 S C -1.812 172.960 174.600 0.287 0.000 1.109 2176 S CA -0.761 57.518 58.200 0.132 0.000 0.905 2176 S CB 1.864 65.134 63.200 0.116 0.000 1.081 2176 S HN 0.572 nan 8.310 nan 0.000 0.477 2177 L N 2.556 124.033 121.223 0.423 0.000 2.436 2177 L HA 0.755 5.094 4.340 -0.000 0.000 0.268 2177 L C -0.739 176.272 176.870 0.235 0.000 0.974 2177 L CA -0.242 54.791 54.840 0.322 0.000 0.826 2177 L CB 1.901 44.182 42.059 0.371 0.000 1.291 2177 L HN 0.780 nan 8.230 nan 0.000 0.406 2178 S N 2.354 118.170 115.700 0.195 0.000 2.501 2178 S HA 0.737 5.207 4.470 -0.000 0.000 0.301 2178 S C -0.652 174.068 174.600 0.201 0.000 1.096 2178 S CA -0.580 57.737 58.200 0.196 0.000 1.063 2178 S CB 1.840 65.141 63.200 0.169 0.000 1.042 2178 S HN 0.639 nan 8.310 nan 0.000 0.494 2179 S N 1.815 117.671 115.700 0.260 0.000 2.647 2179 S HA 0.632 5.102 4.470 -0.000 0.000 0.300 2179 S C -1.044 173.834 174.600 0.464 0.000 1.129 2179 S CA -0.519 57.889 58.200 0.347 0.000 1.029 2179 S CB 0.942 64.366 63.200 0.373 0.000 1.007 2179 S HN 0.834 nan 8.310 nan 0.000 0.484 2180 T N 5.242 119.967 114.554 0.285 0.000 2.772 2180 T HA 0.434 4.784 4.350 -0.000 0.000 0.288 2180 T C -0.602 174.040 174.700 -0.097 0.000 0.994 2180 T CA -0.462 61.714 62.100 0.127 0.000 0.951 2180 T CB 0.994 69.903 68.868 0.069 0.000 0.933 2180 T HN 0.532 nan 8.240 nan 0.000 0.447 2181 L N 3.913 124.870 121.223 -0.444 0.000 2.292 2181 L HA 0.563 4.903 4.340 -0.000 0.000 0.284 2181 L C -0.199 176.476 176.870 -0.324 0.000 1.065 2181 L CA 0.335 54.775 54.840 -0.667 0.000 0.806 2181 L CB 0.942 42.170 42.059 -1.385 0.000 1.175 2181 L HN 0.614 nan 8.230 nan 0.000 0.431 2182 T N 6.524 120.956 114.554 -0.202 0.000 2.792 2182 T HA 0.691 5.041 4.350 -0.000 0.000 0.280 2182 T C -0.471 174.189 174.700 -0.066 0.000 0.990 2182 T CA -0.341 61.689 62.100 -0.117 0.000 0.960 2182 T CB 0.856 69.678 68.868 -0.076 0.000 0.939 2182 T HN 0.464 nan 8.240 nan 0.000 0.439 2183 L N 1.784 122.980 121.223 -0.045 0.000 2.409 2183 L HA 0.632 4.971 4.340 -0.000 0.000 0.255 2183 L C 0.441 177.316 176.870 0.009 0.000 1.027 2183 L CA -1.159 53.695 54.840 0.023 0.000 0.834 2183 L CB 2.399 44.533 42.059 0.125 0.000 1.426 2183 L HN 0.714 nan 8.230 nan 0.000 0.411 2184 S N -0.414 115.310 115.700 0.041 0.000 2.614 2184 S HA 0.183 4.653 4.470 -0.000 0.000 0.265 2184 S C 0.759 175.395 174.600 0.060 0.000 1.303 2184 S CA -0.409 57.808 58.200 0.030 0.000 1.000 2184 S CB 1.511 64.731 63.200 0.032 0.000 0.935 2184 S HN 0.649 nan 8.310 nan 0.000 0.551 2185 K N 1.233 121.657 120.400 0.040 0.000 2.113 2185 K HA -0.111 4.209 4.320 -0.000 0.000 0.208 2185 K C 2.083 178.757 176.600 0.123 0.000 1.047 2185 K CA 1.834 58.166 56.287 0.076 0.000 0.928 2185 K CB -1.052 31.472 32.500 0.041 0.000 0.716 2185 K HN 0.755 nan 8.250 nan 0.000 0.446 2186 A N 0.647 123.514 122.820 0.079 0.000 1.872 2186 A HA -0.132 4.188 4.320 -0.000 0.000 0.214 2186 A C 1.781 179.402 177.584 0.062 0.000 1.187 2186 A CA 1.896 53.967 52.037 0.057 0.000 0.614 2186 A CB -0.705 18.314 19.000 0.031 0.000 0.826 2186 A HN 0.386 nan 8.150 nan 0.000 0.442 2187 D N -1.614 118.841 120.400 0.091 0.000 2.117 2187 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 2187 D C 1.657 178.079 176.300 0.202 0.000 0.987 2187 D CA 1.416 55.485 54.000 0.115 0.000 0.829 2187 D CB -0.468 40.423 40.800 0.152 0.000 0.961 2187 D HN 0.532 nan 8.370 nan 0.000 0.460 2188 Y N 1.784 122.151 120.300 0.111 0.000 2.114 2188 Y HA -0.209 4.341 4.550 -0.000 0.000 0.282 2188 Y C 1.780 177.772 175.900 0.152 0.000 1.165 2188 Y CA 1.733 59.920 58.100 0.146 0.000 1.148 2188 Y CB -0.166 38.303 38.460 0.015 0.000 0.972 2188 Y HN 0.033 nan 8.280 nan 0.000 0.504 2189 E N -0.355 119.874 120.200 0.049 0.000 2.482 2189 E HA -0.124 4.226 4.350 -0.000 0.000 0.196 2189 E C 1.867 178.411 176.600 -0.093 0.000 1.047 2189 E CA 0.329 56.696 56.400 -0.055 0.000 0.869 2189 E CB -0.025 29.686 29.700 0.018 0.000 0.836 2189 E HN 0.404 nan 8.360 nan 0.000 0.520 2190 K N 0.332 120.639 120.400 -0.154 0.000 2.366 2190 K HA -0.045 4.274 4.320 -0.000 0.000 0.198 2190 K C 0.393 176.678 176.600 -0.524 0.000 1.044 2190 K CA 0.656 56.729 56.287 -0.357 0.000 0.973 2190 K CB 0.321 32.528 32.500 -0.488 0.000 0.767 2190 K HN 0.099 nan 8.250 nan 0.000 0.475 2191 H N -1.220 117.846 119.070 -0.007 0.000 2.864 2191 H HA 0.151 4.707 4.556 -0.000 0.000 0.354 2191 H C 0.204 175.513 175.328 -0.031 0.000 1.208 2191 H CA -0.591 55.418 56.048 -0.065 0.000 1.191 2191 H CB 1.850 31.498 29.762 -0.191 0.000 1.889 2191 H HN -0.141 nan 8.280 nan 0.000 0.574 2192 K N 0.402 120.831 120.400 0.048 0.000 2.218 2192 K HA 0.164 4.484 4.320 -0.000 0.000 0.214 2192 K C 0.059 176.669 176.600 0.016 0.000 1.033 2192 K CA 0.359 56.656 56.287 0.017 0.000 0.949 2192 K CB 0.493 32.986 32.500 -0.013 0.000 0.993 2192 K HN 0.161 nan 8.250 nan 0.000 0.464 2193 V N 1.703 121.549 119.914 -0.113 0.000 2.513 2193 V HA 0.402 4.522 4.120 -0.000 0.000 0.299 2193 V C -1.816 174.103 176.094 -0.291 0.000 1.035 2193 V CA -0.740 61.474 62.300 -0.143 0.000 0.889 2193 V CB 1.109 32.860 31.823 -0.120 0.000 0.988 2193 V HN 0.282 nan 8.190 nan 0.000 0.440 2194 Y N 4.967 125.009 120.300 -0.431 0.000 2.350 2194 Y HA 0.817 5.367 4.550 -0.000 0.000 0.338 2194 Y C 0.339 176.191 175.900 -0.080 0.000 0.961 2194 Y CA -0.286 57.677 58.100 -0.228 0.000 1.100 2194 Y CB 2.193 40.508 38.460 -0.241 0.000 1.179 2194 Y HN 0.896 nan 8.280 nan 0.000 0.454 2195 A N 1.616 124.543 122.820 0.177 0.000 2.498 2195 A HA 0.787 5.106 4.320 -0.000 0.000 0.298 2195 A C -1.208 176.334 177.584 -0.070 0.000 1.075 2195 A CA -0.792 51.283 52.037 0.065 0.000 0.714 2195 A CB 0.799 19.784 19.000 -0.025 0.000 1.299 2195 A HN 0.950 nan 8.150 nan 0.000 0.407 2196 c N 0.577 118.991 118.600 -0.310 0.000 2.356 2196 c HA 0.741 5.311 4.570 -0.000 0.000 0.324 2196 c C -0.204 173.678 174.090 -0.347 0.000 1.167 2196 c CA -0.691 55.274 56.329 -0.608 0.000 1.420 2196 c CB -0.245 41.590 42.510 -1.125 0.000 2.036 2196 c HN 0.960 nan 8.230 nan 0.000 0.435 2197 E N 2.345 122.387 120.200 -0.263 0.000 2.316 2197 E HA 0.531 4.880 4.350 -0.000 0.000 0.275 2197 E C -0.915 175.573 176.600 -0.186 0.000 1.029 2197 E CA -0.173 56.120 56.400 -0.178 0.000 0.871 2197 E CB 1.037 30.664 29.700 -0.123 0.000 1.022 2197 E HN 0.720 nan 8.360 nan 0.000 0.418 2198 V N 4.189 124.008 119.914 -0.159 0.000 2.531 2198 V HA 0.305 4.424 4.120 -0.000 0.000 0.301 2198 V C -0.439 175.589 176.094 -0.110 0.000 1.034 2198 V CA -0.701 61.505 62.300 -0.156 0.000 0.865 2198 V CB 2.151 33.863 31.823 -0.185 0.000 0.995 2198 V HN 0.730 nan 8.190 nan 0.000 0.424 2199 T N 4.600 119.098 114.554 -0.093 0.000 2.807 2199 T HA 0.606 4.956 4.350 -0.000 0.000 0.279 2199 T C -0.926 173.766 174.700 -0.013 0.000 0.993 2199 T CA -0.392 61.675 62.100 -0.055 0.000 0.970 2199 T CB 0.824 69.657 68.868 -0.058 0.000 0.950 2199 T HN 0.773 nan 8.240 nan 0.000 0.441 2200 H N 1.631 120.631 119.070 -0.117 0.000 3.079 2200 H HA 0.198 4.754 4.556 -0.000 0.000 0.356 2200 H C 0.500 175.793 175.328 -0.058 0.000 1.221 2200 H CA -0.445 55.536 56.048 -0.113 0.000 1.185 2200 H CB 2.065 31.728 29.762 -0.166 0.000 1.882 2200 H HN 0.701 nan 8.280 nan 0.000 0.543 2201 Q N 2.447 121.890 119.800 -0.594 0.000 2.197 2201 Q HA -0.098 4.242 4.340 -0.000 0.000 0.207 2201 Q C 1.372 177.320 176.000 -0.088 0.000 0.984 2201 Q CA 2.006 57.624 55.803 -0.307 0.000 0.869 2201 Q CB -0.211 28.326 28.738 -0.336 0.000 0.906 2201 Q HN 0.825 nan 8.270 nan 0.000 0.426 2202 G N -0.011 108.852 108.800 0.105 0.000 2.848 2202 G HA2 0.092 4.052 3.960 -0.000 0.000 0.208 2202 G HA3 0.092 4.052 3.960 -0.000 0.000 0.208 2202 G C 0.179 175.162 174.900 0.138 0.000 1.152 2202 G CA -0.071 45.163 45.100 0.224 0.000 0.789 2202 G HN 0.172 nan 8.290 nan 0.000 0.531 2203 L N 0.936 122.220 121.223 0.100 0.000 2.313 2203 L HA 0.267 4.607 4.340 -0.000 0.000 0.283 2203 L C 1.505 178.381 176.870 0.011 0.000 1.013 2203 L CA -0.650 54.215 54.840 0.042 0.000 0.816 2203 L CB 2.142 44.216 42.059 0.025 0.000 1.236 2203 L HN 0.123 nan 8.230 nan 0.000 0.419 2204 S N 0.212 115.914 115.700 0.004 0.000 2.368 2204 S HA 0.006 4.476 4.470 -0.000 0.000 0.224 2204 S C 0.736 175.327 174.600 -0.014 0.000 1.029 2204 S CA 0.222 58.419 58.200 -0.005 0.000 0.988 2204 S CB -0.034 63.163 63.200 -0.004 0.000 0.838 2204 S HN 0.557 nan 8.310 nan 0.000 0.462 2205 S N 2.464 118.153 115.700 -0.018 0.000 2.536 2205 S HA 0.607 5.077 4.470 -0.000 0.000 0.298 2205 S C -3.000 171.580 174.600 -0.033 0.000 1.083 2205 S CA -1.357 56.828 58.200 -0.026 0.000 0.995 2205 S CB 1.480 64.664 63.200 -0.026 0.000 1.058 2205 S HN 0.115 nan 8.310 nan 0.000 0.488 2206 P HA 0.163 nan 4.420 nan 0.000 0.262 2206 P C -0.916 176.345 177.300 -0.064 0.000 1.199 2206 P CA -0.108 62.960 63.100 -0.054 0.000 0.763 2206 P CB 0.225 31.891 31.700 -0.056 0.000 0.790 2207 V N 4.248 124.115 119.914 -0.078 0.000 2.644 2207 V HA 0.412 4.532 4.120 -0.000 0.000 0.295 2207 V C 0.505 176.533 176.094 -0.109 0.000 1.053 2207 V CA 0.116 62.362 62.300 -0.090 0.000 0.987 2207 V CB 1.658 33.421 31.823 -0.100 0.000 1.006 2207 V HN 0.498 nan 8.190 nan 0.000 0.472 2208 T N 4.304 118.797 114.554 -0.102 0.000 3.066 2208 T HA 0.322 4.672 4.350 -0.000 0.000 0.318 2208 T C -0.514 174.131 174.700 -0.091 0.000 0.979 2208 T CA -0.753 61.283 62.100 -0.106 0.000 1.025 2208 T CB 0.709 69.526 68.868 -0.085 0.000 1.002 2208 T HN 0.453 nan 8.240 nan 0.000 0.453 2209 K N 2.436 122.774 120.400 -0.104 0.000 2.143 2209 K HA 0.780 5.100 4.320 -0.000 0.000 0.272 2209 K C 0.239 176.840 176.600 0.001 0.000 1.001 2209 K CA -0.429 55.819 56.287 -0.066 0.000 0.915 2209 K CB 1.731 34.170 32.500 -0.102 0.000 1.047 2209 K HN 0.803 nan 8.250 nan 0.000 0.458 2210 S N 0.939 116.683 115.700 0.075 0.000 2.727 2210 S HA 0.795 5.265 4.470 -0.000 0.000 0.278 2210 S C -1.110 173.671 174.600 0.302 0.000 1.186 2210 S CA -0.974 57.325 58.200 0.164 0.000 0.836 2210 S CB 1.229 64.456 63.200 0.045 0.000 1.186 2210 S HN 0.587 nan 8.310 nan 0.000 0.499 2211 F N -1.156 118.859 119.950 0.108 0.000 2.744 2211 F HA 0.786 5.312 4.527 -0.000 0.000 0.311 2211 F C -2.233 173.650 175.800 0.140 0.000 1.144 2211 F CA -0.970 57.092 58.000 0.105 0.000 0.938 2211 F CB 0.506 39.569 39.000 0.105 0.000 1.292 2211 F HN 0.554 nan 8.300 nan 0.000 0.444 2212 N N 1.128 119.910 118.700 0.136 0.000 2.361 2212 N HA 0.448 5.188 4.740 -0.000 0.000 0.302 2212 N C -1.175 174.452 175.510 0.196 0.000 1.074 2212 N CA -0.916 52.158 53.050 0.039 0.000 0.850 2212 N CB 1.746 40.263 38.487 0.050 0.000 1.228 2212 N HN 0.588 nan 8.380 nan 0.000 0.491 2213 R N 1.243 121.803 120.500 0.101 0.000 2.486 2213 R HA 0.302 4.642 4.340 -0.000 0.000 0.303 2213 R C 0.863 177.235 176.300 0.120 0.000 0.958 2213 R CA 0.971 57.146 56.100 0.125 0.000 1.077 2213 R CB -0.450 29.817 30.300 -0.056 0.000 0.921 2213 R HN 0.880 nan 8.270 nan 0.000 0.406 2214 G N 0.000 108.890 108.800 0.149 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 45.163 45.100 0.104 0.000 0.502 2214 G HN 0.000 nan 8.290 nan 0.000 0.925