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 2ny0_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 0.000 176.314 176.300 0.023 0.000 2.045 2001 D CA 0.000 54.009 54.000 0.015 0.000 0.868 2001 D CB 0.000 40.807 40.800 0.013 0.000 0.688 2002 I N 3.188 123.775 120.570 0.028 0.000 2.291 2002 I HA 0.314 4.484 4.170 -0.000 0.000 0.290 2002 I C 0.094 176.230 176.117 0.032 0.000 1.050 2002 I CA -1.012 60.307 61.300 0.031 0.000 1.245 2002 I CB 1.490 39.508 38.000 0.031 0.000 1.405 2002 I HN 0.152 nan 8.210 nan 0.000 0.478 2003 V N 7.431 127.366 119.914 0.036 0.000 2.432 2003 V HA 0.263 4.382 4.120 -0.000 0.000 0.271 2003 V C 0.492 176.614 176.094 0.047 0.000 1.046 2003 V CA -0.344 61.982 62.300 0.043 0.000 0.945 2003 V CB 1.094 32.943 31.823 0.043 0.000 0.992 2003 V HN 0.573 nan 8.190 nan 0.000 0.471 2004 M N 4.162 123.792 119.600 0.050 0.000 2.209 2004 M HA 0.441 4.921 4.480 -0.000 0.000 0.355 2004 M C -0.073 176.271 176.300 0.074 0.000 1.171 2004 M CA -0.047 55.284 55.300 0.051 0.000 1.069 2004 M CB 1.069 33.683 32.600 0.024 0.000 1.622 2004 M HN 0.520 nan 8.290 nan 0.000 0.459 2005 T N 3.638 118.239 114.554 0.079 0.000 2.881 2005 T HA 0.476 4.826 4.350 -0.000 0.000 0.291 2005 T C -0.297 174.467 174.700 0.107 0.000 0.990 2005 T CA -0.694 61.459 62.100 0.089 0.000 0.976 2005 T CB 1.602 70.516 68.868 0.078 0.000 0.970 2005 T HN 0.503 nan 8.240 nan 0.000 0.438 2006 Q N 1.659 121.532 119.800 0.121 0.000 2.235 2006 Q HA 0.737 5.077 4.340 -0.000 0.000 0.256 2006 Q C -0.347 175.732 176.000 0.133 0.000 0.951 2006 Q CA -0.911 54.983 55.803 0.152 0.000 0.890 2006 Q CB 1.909 30.753 28.738 0.177 0.000 1.279 2006 Q HN 0.736 nan 8.270 nan 0.000 0.444 2007 S N 1.085 116.870 115.700 0.142 0.000 2.540 2007 S HA 0.707 5.177 4.470 -0.000 0.000 0.275 2007 S C -2.801 171.860 174.600 0.103 0.000 1.123 2007 S CA -1.342 56.922 58.200 0.107 0.000 0.907 2007 S CB 2.086 65.338 63.200 0.087 0.000 1.081 2007 S HN 0.350 nan 8.310 nan 0.000 0.476 2008 P HA 0.412 nan 4.420 nan 0.000 0.282 2008 P C 0.854 178.201 177.300 0.079 0.000 1.287 2008 P CA -0.437 62.706 63.100 0.071 0.000 0.792 2008 P CB 0.726 32.461 31.700 0.058 0.000 1.163 2009 A N 0.330 123.191 122.820 0.068 0.000 1.898 2009 A HA 0.006 4.326 4.320 -0.000 0.000 0.216 2009 A C 0.916 178.541 177.584 0.069 0.000 1.181 2009 A CA 1.571 53.647 52.037 0.066 0.000 0.620 2009 A CB -1.171 17.862 19.000 0.055 0.000 0.819 2009 A HN 0.612 nan 8.150 nan 0.000 0.442 2010 T N -0.210 114.384 114.554 0.066 0.000 2.841 2010 T HA 0.527 4.877 4.350 -0.000 0.000 0.285 2010 T C -1.270 173.481 174.700 0.085 0.000 0.991 2010 T CA -0.326 61.821 62.100 0.079 0.000 0.966 2010 T CB 1.582 70.487 68.868 0.062 0.000 0.962 2010 T HN 0.183 nan 8.240 nan 0.000 0.438 2011 L N 3.201 124.488 121.223 0.107 0.000 2.305 2011 L HA 0.658 4.997 4.340 -0.000 0.000 0.284 2011 L C -0.456 176.503 176.870 0.148 0.000 1.013 2011 L CA -0.099 54.802 54.840 0.102 0.000 0.819 2011 L CB 1.564 43.665 42.059 0.071 0.000 1.227 2011 L HN 0.562 nan 8.230 nan 0.000 0.417 2012 S N 4.274 120.059 115.700 0.142 0.000 2.448 2012 S HA 0.722 5.192 4.470 -0.000 0.000 0.320 2012 S C -0.660 174.042 174.600 0.171 0.000 1.071 2012 S CA -0.536 57.776 58.200 0.186 0.000 1.113 2012 S CB 1.091 64.403 63.200 0.187 0.000 0.972 2012 S HN 0.399 nan 8.310 nan 0.000 0.465 2013 V N 2.353 122.405 119.914 0.230 0.000 2.656 2013 V HA 0.456 4.575 4.120 -0.000 0.000 0.307 2013 V C 0.361 176.582 176.094 0.212 0.000 1.051 2013 V CA -0.861 61.559 62.300 0.200 0.000 0.893 2013 V CB 2.043 33.970 31.823 0.173 0.000 0.999 2013 V HN 0.756 nan 8.190 nan 0.000 0.426 2014 S N 4.900 120.671 115.700 0.119 0.000 2.549 2014 S HA 0.326 4.796 4.470 -0.000 0.000 0.283 2014 S C -2.320 172.361 174.600 0.135 0.000 1.320 2014 S CA -0.806 57.440 58.200 0.076 0.000 1.058 2014 S CB 0.721 63.942 63.200 0.036 0.000 0.882 2014 S HN 0.593 nan 8.310 nan 0.000 0.498 2015 P HA 0.162 nan 4.420 nan 0.000 0.264 2015 P C 0.820 178.179 177.300 0.098 0.000 1.183 2015 P CA 1.023 64.238 63.100 0.193 0.000 0.763 2015 P CB 0.216 31.974 31.700 0.097 0.000 0.807 2016 G N 1.305 110.151 108.800 0.076 0.000 2.199 2016 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.254 2016 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.254 2016 G C 0.116 175.008 174.900 -0.014 0.000 0.982 2016 G CA -0.159 44.949 45.100 0.013 0.000 0.632 2016 G HN 0.558 nan 8.290 nan 0.000 0.529 2017 E N -0.236 119.963 120.200 -0.002 0.000 2.267 2017 E HA 0.520 4.870 4.350 -0.000 0.000 0.258 2017 E C 0.445 177.005 176.600 -0.067 0.000 1.074 2017 E CA -0.971 55.415 56.400 -0.024 0.000 0.915 2017 E CB 1.157 30.859 29.700 0.002 0.000 1.186 2017 E HN 0.304 nan 8.360 nan 0.000 0.439 2018 R N 0.284 120.739 120.500 -0.075 0.000 2.410 2018 R HA 0.471 4.811 4.340 -0.000 0.000 0.288 2018 R C -1.235 174.997 176.300 -0.113 0.000 1.051 2018 R CA -0.143 55.889 56.100 -0.114 0.000 1.021 2018 R CB 0.839 31.079 30.300 -0.101 0.000 1.032 2018 R HN 0.496 nan 8.270 nan 0.000 0.481 2019 A N 2.715 125.433 122.820 -0.169 0.000 2.350 2019 A HA 0.545 4.865 4.320 -0.000 0.000 0.324 2019 A C -1.028 176.444 177.584 -0.186 0.000 1.118 2019 A CA -0.603 51.335 52.037 -0.165 0.000 0.783 2019 A CB 1.968 20.838 19.000 -0.216 0.000 1.236 2019 A HN 0.707 nan 8.150 nan 0.000 0.457 2020 T N 2.471 116.941 114.554 -0.140 0.000 2.840 2020 T HA 0.537 4.887 4.350 -0.000 0.000 0.287 2020 T C -0.964 173.667 174.700 -0.114 0.000 0.991 2020 T CA -0.133 61.884 62.100 -0.138 0.000 0.964 2020 T CB 0.546 69.364 68.868 -0.084 0.000 0.954 2020 T HN 0.375 nan 8.240 nan 0.000 0.438 2021 L N 2.525 123.646 121.223 -0.171 0.000 2.322 2021 L HA 0.689 5.029 4.340 -0.000 0.000 0.281 2021 L C 0.438 177.358 176.870 0.083 0.000 1.014 2021 L CA -0.335 54.458 54.840 -0.078 0.000 0.815 2021 L CB 1.946 43.891 42.059 -0.190 0.000 1.247 2021 L HN 0.573 nan 8.230 nan 0.000 0.421 2022 S N 1.816 117.643 115.700 0.212 0.000 2.549 2022 S HA 0.732 5.202 4.470 -0.000 0.000 0.297 2022 S C -0.961 173.881 174.600 0.403 0.000 1.115 2022 S CA -0.486 57.885 58.200 0.284 0.000 1.059 2022 S CB 1.085 64.383 63.200 0.163 0.000 1.046 2022 S HN 0.789 nan 8.310 nan 0.000 0.506 2023 c N 5.429 124.272 118.600 0.406 0.000 2.551 2023 c HA 0.748 5.318 4.570 -0.000 0.000 0.332 2023 c C -0.899 173.348 174.090 0.261 0.000 1.139 2023 c CA -0.548 55.941 56.329 0.265 0.000 1.328 2023 c CB 0.265 42.795 42.510 0.034 0.000 1.903 2023 c HN 1.095 nan 8.230 nan 0.000 0.459 2024 R N 3.276 123.881 120.500 0.175 0.000 2.803 2024 R HA 0.864 5.203 4.340 -0.000 0.000 0.276 2024 R C -0.598 175.781 176.300 0.131 0.000 0.978 2024 R CA -0.307 55.884 56.100 0.153 0.000 0.939 2024 R CB 2.062 32.420 30.300 0.098 0.000 1.179 2024 R HN 0.889 nan 8.270 nan 0.000 0.472 2025 A N 0.220 123.119 122.820 0.131 0.000 2.356 2025 A HA 0.371 4.690 4.320 -0.000 0.000 0.323 2025 A C 0.578 178.201 177.584 0.065 0.000 1.119 2025 A CA -0.666 51.430 52.037 0.099 0.000 0.790 2025 A CB 1.437 20.517 19.000 0.133 0.000 1.273 2025 A HN 0.837 nan 8.150 nan 0.000 0.452 2026 S N -0.014 115.716 115.700 0.050 0.000 2.522 2026 S HA 0.100 4.570 4.470 -0.000 0.000 0.227 2026 S C 0.410 175.030 174.600 0.033 0.000 0.986 2026 S CA 0.819 59.042 58.200 0.039 0.000 0.929 2026 S CB -0.467 62.754 63.200 0.035 0.000 0.769 2026 S HN 0.927 nan 8.310 nan 0.000 0.529 2027 E N 0.016 120.238 120.200 0.038 0.000 2.423 2027 E HA 0.462 4.812 4.350 -0.000 0.000 0.280 2027 E C -1.152 175.473 176.600 0.041 0.000 1.030 2027 E CA -0.973 55.446 56.400 0.032 0.000 0.812 2027 E CB 0.782 30.500 29.700 0.029 0.000 1.313 2027 E HN -0.053 nan 8.360 nan 0.000 0.456 2028 S N 0.013 115.733 115.700 0.033 0.000 2.552 2028 S HA 0.078 4.548 4.470 -0.000 0.000 0.289 2028 S C 0.673 175.305 174.600 0.053 0.000 1.304 2028 S CA 0.154 58.378 58.200 0.040 0.000 1.063 2028 S CB 0.386 63.599 63.200 0.022 0.000 0.848 2028 S HN 0.828 nan 8.310 nan 0.000 0.499 2029 V N 2.050 122.017 119.914 0.089 0.000 3.176 2029 V HA 0.383 4.503 4.120 -0.000 0.000 0.332 2029 V C 0.823 176.937 176.094 0.033 0.000 1.414 2029 V CA 0.239 62.561 62.300 0.037 0.000 1.133 2029 V CB -1.238 30.573 31.823 -0.019 0.000 1.088 2029 V HN 0.935 nan 8.190 nan 0.000 0.473 2030 S N 1.659 117.404 115.700 0.074 0.000 4.150 2030 S HA -0.323 4.147 4.470 -0.000 0.000 0.551 2030 S C 1.177 175.861 174.600 0.140 0.000 1.874 2030 S CA 2.083 60.322 58.200 0.066 0.000 4.241 2030 S CB -1.611 61.599 63.200 0.015 0.000 0.292 2030 S HN 0.859 nan 8.310 nan 0.000 0.469 2031 S N 1.436 117.165 115.700 0.049 0.000 2.749 2031 S HA 0.239 4.709 4.470 -0.000 0.000 0.246 2031 S C -0.894 173.611 174.600 -0.159 0.000 1.023 2031 S CA -0.307 57.928 58.200 0.057 0.000 1.012 2031 S CB 0.316 63.559 63.200 0.072 0.000 0.942 2031 S HN 0.488 nan 8.310 nan 0.000 0.531 2032 D N 2.807 122.984 120.400 -0.370 0.000 2.713 2032 D HA 0.179 4.818 4.640 -0.000 0.000 0.229 2032 D C -0.569 174.964 176.300 -1.278 0.000 1.136 2032 D CA 0.177 53.584 54.000 -0.989 0.000 1.010 2032 D CB 0.255 40.471 40.800 -0.973 0.000 1.084 2032 D HN 0.211 nan 8.370 nan 0.000 0.495 2033 L N 1.130 121.901 121.223 -0.754 0.000 2.436 2033 L HA 0.691 5.031 4.340 -0.000 0.000 0.268 2033 L C -1.398 175.343 176.870 -0.215 0.000 0.974 2033 L CA -0.560 53.898 54.840 -0.636 0.000 0.826 2033 L CB 1.814 43.154 42.059 -1.198 0.000 1.291 2033 L HN 0.079 nan 8.230 nan 0.000 0.406 2034 A N 4.155 126.904 122.820 -0.117 0.000 2.413 2034 A HA 0.817 5.136 4.320 -0.000 0.000 0.307 2034 A C -2.136 175.314 177.584 -0.223 0.000 1.087 2034 A CA -0.496 51.515 52.037 -0.043 0.000 0.750 2034 A CB 1.156 20.178 19.000 0.037 0.000 1.296 2034 A HN 0.723 nan 8.150 nan 0.000 0.423 2035 W N 0.141 121.351 121.300 -0.150 0.000 2.632 2035 W HA 0.673 5.332 4.660 -0.000 0.000 0.328 2035 W C -1.105 175.274 176.519 -0.233 0.000 1.044 2035 W CA 0.062 57.396 57.345 -0.019 0.000 1.225 2035 W CB 1.495 30.993 29.460 0.064 0.000 1.396 2035 W HN 0.615 nan 8.180 nan 0.000 0.499 2036 Y N 1.050 121.620 120.300 0.451 0.000 2.524 2036 Y HA 0.393 4.943 4.550 -0.000 0.000 0.344 2036 Y C -0.005 176.021 175.900 0.210 0.000 1.012 2036 Y CA -1.333 56.941 58.100 0.290 0.000 1.068 2036 Y CB 2.098 40.718 38.460 0.266 0.000 1.249 2036 Y HN 0.291 nan 8.280 nan 0.000 0.468 2037 Q N 2.589 122.475 119.800 0.144 0.000 2.312 2037 Q HA 0.422 4.762 4.340 -0.000 0.000 0.263 2037 Q C -1.590 174.371 176.000 -0.065 0.000 0.995 2037 Q CA -0.839 54.831 55.803 -0.221 0.000 0.853 2037 Q CB 2.017 30.555 28.738 -0.333 0.000 1.300 2037 Q HN 0.812 nan 8.270 nan 0.000 0.448 2038 Q N 3.206 122.944 119.800 -0.103 0.000 2.285 2038 Q HA 0.390 4.730 4.340 -0.000 0.000 0.269 2038 Q C -1.636 174.356 176.000 -0.014 0.000 1.030 2038 Q CA -0.561 55.249 55.803 0.011 0.000 0.788 2038 Q CB 1.785 30.608 28.738 0.141 0.000 1.266 2038 Q HN 0.539 nan 8.270 nan 0.000 0.438 2039 K N 3.510 123.912 120.400 0.004 0.000 2.118 2039 K HA 0.504 4.824 4.320 -0.000 0.000 0.254 2039 K C -2.532 174.088 176.600 0.034 0.000 0.961 2039 K CA -2.055 54.245 56.287 0.023 0.000 0.876 2039 K CB 1.283 33.798 32.500 0.026 0.000 1.077 2039 K HN 0.401 nan 8.250 nan 0.000 0.440 2040 P HA -0.078 nan 4.420 nan 0.000 0.261 2040 P C 0.513 177.830 177.300 0.028 0.000 1.183 2040 P CA 1.078 64.203 63.100 0.042 0.000 0.761 2040 P CB 0.348 32.076 31.700 0.047 0.000 0.785 2041 G N 2.007 110.820 108.800 0.022 0.000 2.199 2041 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.254 2041 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.254 2041 G C 0.038 174.942 174.900 0.006 0.000 0.982 2041 G CA -0.241 44.867 45.100 0.013 0.000 0.632 2041 G HN 0.571 nan 8.290 nan 0.000 0.529 2042 Q N -0.057 119.748 119.800 0.008 0.000 2.351 2042 Q HA 0.747 5.086 4.340 -0.000 0.000 0.273 2042 Q C 0.383 176.381 176.000 -0.004 0.000 1.077 2042 Q CA -0.390 55.415 55.803 0.003 0.000 0.843 2042 Q CB 1.929 30.672 28.738 0.009 0.000 1.367 2042 Q HN 0.725 nan 8.270 nan 0.000 0.449 2043 A N 1.830 124.644 122.820 -0.010 0.000 2.425 2043 A HA 0.375 4.695 4.320 -0.000 0.000 0.242 2043 A C -2.181 175.401 177.584 -0.004 0.000 1.077 2043 A CA -0.844 51.181 52.037 -0.021 0.000 0.781 2043 A CB -0.564 18.425 19.000 -0.018 0.000 1.020 2043 A HN 0.392 nan 8.150 nan 0.000 0.494 2044 P HA 0.243 nan 4.420 nan 0.000 0.270 2044 P C -0.421 176.947 177.300 0.113 0.000 1.223 2044 P CA -0.071 63.057 63.100 0.047 0.000 0.785 2044 P CB 0.414 32.090 31.700 -0.040 0.000 0.923 2045 R N 2.206 122.808 120.500 0.171 0.000 2.513 2045 R HA 0.437 4.777 4.340 -0.000 0.000 0.301 2045 R C -1.180 175.230 176.300 0.183 0.000 0.968 2045 R CA -1.032 55.150 56.100 0.136 0.000 0.872 2045 R CB 0.716 31.035 30.300 0.032 0.000 1.177 2045 R HN 0.341 nan 8.270 nan 0.000 0.444 2046 L N 5.663 126.968 121.223 0.136 0.000 2.410 2046 L HA 0.156 4.496 4.340 -0.000 0.000 0.273 2046 L C -0.100 176.716 176.870 -0.091 0.000 1.144 2046 L CA 0.524 55.314 54.840 -0.083 0.000 0.863 2046 L CB 0.781 42.812 42.059 -0.047 0.000 1.140 2046 L HN 0.860 nan 8.230 nan 0.000 0.463 2047 L N 5.284 126.429 121.223 -0.130 0.000 2.435 2047 L HA 0.318 4.658 4.340 -0.000 0.000 0.195 2047 L C 0.044 176.897 176.870 -0.029 0.000 1.072 2047 L CA 0.038 54.806 54.840 -0.120 0.000 0.833 2047 L CB 0.010 41.977 42.059 -0.153 0.000 1.081 2047 L HN 0.427 nan 8.230 nan 0.000 0.485 2048 I N -0.531 120.061 120.570 0.036 0.000 2.647 2048 I HA 0.342 4.512 4.170 -0.000 0.000 0.295 2048 I C -1.188 175.012 176.117 0.138 0.000 1.078 2048 I CA -0.656 60.692 61.300 0.080 0.000 1.048 2048 I CB 1.980 40.089 38.000 0.182 0.000 1.239 2048 I HN 0.058 nan 8.210 nan 0.000 0.421 2049 Y N 0.365 120.688 120.300 0.039 0.000 2.588 2049 Y HA 0.709 5.259 4.550 -0.000 0.000 0.343 2049 Y C 0.565 176.521 175.900 0.094 0.000 1.065 2049 Y CA -1.021 57.115 58.100 0.060 0.000 1.038 2049 Y CB 1.447 39.914 38.460 0.011 0.000 1.297 2049 Y HN 0.788 nan 8.280 nan 0.000 0.467 2050 G N 0.658 109.621 108.800 0.271 0.000 2.198 2050 G HA2 0.064 4.024 3.960 -0.000 0.000 0.260 2050 G HA3 0.064 4.024 3.960 -0.000 0.000 0.260 2050 G C 0.931 175.853 174.900 0.038 0.000 1.025 2050 G CA 1.422 46.597 45.100 0.125 0.000 0.769 2050 G HN 2.416 nan 8.290 nan 0.000 0.507 2051 A N -2.604 120.239 122.820 0.039 0.000 3.810 2051 A HA -0.045 4.275 4.320 -0.000 0.000 0.245 2051 A C 2.141 179.818 177.584 0.154 0.000 0.706 2051 A CA 3.044 55.150 52.037 0.115 0.000 1.286 2051 A CB -1.758 17.381 19.000 0.231 0.000 1.169 2051 A HN 2.495 nan 8.150 nan 0.000 0.691 2052 S N -2.676 113.048 115.700 0.041 0.000 2.904 2052 S HA 0.416 4.886 4.470 -0.000 0.000 0.260 2052 S C 0.057 174.599 174.600 -0.096 0.000 1.000 2052 S CA 0.884 59.089 58.200 0.008 0.000 1.274 2052 S CB -0.031 63.187 63.200 0.029 0.000 1.196 2052 S HN 0.977 nan 8.310 nan 0.000 0.678 2053 T N 3.409 117.813 114.554 -0.249 0.000 2.744 2053 T HA 0.419 4.768 4.350 -0.000 0.000 0.291 2053 T C -0.074 174.372 174.700 -0.422 0.000 0.957 2053 T CA -0.396 61.452 62.100 -0.420 0.000 1.002 2053 T CB 0.878 69.282 68.868 -0.772 0.000 0.919 2053 T HN 0.258 nan 8.240 nan 0.000 0.468 2054 R N 1.882 122.266 120.500 -0.195 0.000 2.491 2054 R HA 0.465 4.805 4.340 -0.000 0.000 0.283 2054 R C 0.595 176.893 176.300 -0.003 0.000 1.072 2054 R CA -0.357 55.697 56.100 -0.078 0.000 1.048 2054 R CB 0.498 30.789 30.300 -0.014 0.000 0.983 2054 R HN 0.749 nan 8.270 nan 0.000 0.450 2055 A N 2.068 124.941 122.820 0.087 0.000 2.366 2055 A HA 0.148 4.468 4.320 -0.000 0.000 0.249 2055 A C 0.281 177.918 177.584 0.089 0.000 1.084 2055 A CA -0.450 51.696 52.037 0.182 0.000 0.794 2055 A CB 0.278 19.358 19.000 0.133 0.000 1.034 2055 A HN 0.791 nan 8.150 nan 0.000 0.491 2056 T N -0.906 113.700 114.554 0.087 0.000 2.934 2056 T HA 0.426 4.776 4.350 -0.000 0.000 0.306 2056 T C 1.240 175.959 174.700 0.030 0.000 1.042 2056 T CA 0.485 62.616 62.100 0.051 0.000 1.145 2056 T CB 0.653 69.547 68.868 0.043 0.000 0.982 2056 T HN 2.443 nan 8.240 nan 0.000 0.544 2057 G N 1.585 110.402 108.800 0.027 0.000 2.176 2057 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.253 2057 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.253 2057 G C 0.092 175.001 174.900 0.016 0.000 0.979 2057 G CA -0.112 45.001 45.100 0.021 0.000 0.641 2057 G HN 1.102 nan 8.290 nan 0.000 0.530 2058 V N 2.942 122.862 119.914 0.009 0.000 2.432 2058 V HA 0.433 4.553 4.120 -0.000 0.000 0.271 2058 V C -1.096 175.045 176.094 0.079 0.000 1.046 2058 V CA -1.218 61.078 62.300 -0.008 0.000 0.945 2058 V CB 1.145 32.929 31.823 -0.065 0.000 0.992 2058 V HN 0.199 nan 8.190 nan 0.000 0.471 2059 P HA 0.217 nan 4.420 nan 0.000 0.272 2059 P C 0.622 178.036 177.300 0.190 0.000 1.230 2059 P CA -0.311 62.894 63.100 0.176 0.000 0.788 2059 P CB 0.791 32.614 31.700 0.206 0.000 0.949 2060 A N 2.528 125.404 122.820 0.092 0.000 2.067 2060 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 2060 A C 1.918 179.510 177.584 0.013 0.000 1.158 2060 A CA 1.243 53.310 52.037 0.050 0.000 0.661 2060 A CB -0.907 18.104 19.000 0.017 0.000 0.801 2060 A HN 0.676 nan 8.150 nan 0.000 0.452 2061 R N -1.584 118.894 120.500 -0.036 0.000 2.285 2061 R HA 0.015 4.355 4.340 -0.000 0.000 0.213 2061 R C -0.605 175.515 176.300 -0.300 0.000 1.068 2061 R CA 0.345 56.335 56.100 -0.182 0.000 1.004 2061 R CB -0.488 29.655 30.300 -0.263 0.000 0.873 2061 R HN 0.338 nan 8.270 nan 0.000 0.467 2062 F N 2.173 122.075 119.950 -0.080 0.000 2.420 2062 F HA 0.249 4.776 4.527 -0.000 0.000 0.352 2062 F C 0.395 176.130 175.800 -0.109 0.000 1.108 2062 F CA -0.280 57.655 58.000 -0.108 0.000 1.162 2062 F CB 1.597 40.553 39.000 -0.073 0.000 1.118 2062 F HN 0.061 nan 8.300 nan 0.000 0.510 2063 S N 2.007 117.709 115.700 0.002 0.000 2.548 2063 S HA 0.858 5.328 4.470 -0.000 0.000 0.276 2063 S C -0.654 173.896 174.600 -0.084 0.000 1.129 2063 S CA -0.788 57.395 58.200 -0.029 0.000 0.931 2063 S CB 1.602 64.777 63.200 -0.041 0.000 1.068 2063 S HN 0.881 nan 8.310 nan 0.000 0.480 2064 G N 1.023 109.798 108.800 -0.042 0.000 2.420 2064 G HA2 0.721 4.681 3.960 -0.000 0.000 0.331 2064 G HA3 0.721 4.681 3.960 -0.000 0.000 0.331 2064 G C -0.480 174.467 174.900 0.077 0.000 1.168 2064 G CA -0.480 44.617 45.100 -0.004 0.000 0.936 2064 G HN 1.558 nan 8.290 nan 0.000 0.479 2065 S N -0.567 115.221 115.700 0.147 0.000 2.671 2065 S HA 0.954 5.424 4.470 -0.000 0.000 0.277 2065 S C -0.002 174.736 174.600 0.231 0.000 1.165 2065 S CA 0.030 58.315 58.200 0.142 0.000 0.822 2065 S CB 1.671 64.905 63.200 0.057 0.000 1.150 2065 S HN 2.608 nan 8.310 nan 0.000 0.479 2066 G N -0.003 108.868 108.800 0.119 0.000 2.541 2066 G HA2 0.444 4.404 3.960 -0.000 0.000 0.686 2066 G HA3 0.444 4.404 3.960 -0.000 0.000 0.686 2066 G C -0.480 174.368 174.900 -0.085 0.000 1.286 2066 G CA 0.127 45.197 45.100 -0.050 0.000 0.894 2066 G HN 2.458 nan 8.290 nan 0.000 0.575 2067 S N -1.423 114.005 115.700 -0.454 0.000 2.615 2067 S HA 0.962 5.431 4.470 -0.000 0.000 0.268 2067 S C 1.136 175.475 174.600 -0.434 0.000 1.146 2067 S CA 0.707 58.744 58.200 -0.273 0.000 0.818 2067 S CB 1.187 64.371 63.200 -0.025 0.000 1.111 2067 S HN 3.186 nan 8.310 nan 0.000 0.465 2068 G N 1.527 110.245 108.800 -0.136 0.000 2.720 2068 G HA2 0.075 4.035 3.960 -0.000 0.000 0.293 2068 G HA3 0.075 4.035 3.960 -0.000 0.000 0.293 2068 G C 0.738 175.584 174.900 -0.090 0.000 1.256 2068 G CA 1.079 46.122 45.100 -0.095 0.000 0.974 2068 G HN 2.185 nan 8.290 nan 0.000 0.551 2069 A N 0.361 123.073 122.820 -0.181 0.000 2.538 2069 A HA 0.675 4.995 4.320 -0.000 0.000 0.269 2069 A C 0.424 177.924 177.584 -0.139 0.000 1.231 2069 A CA 1.439 53.437 52.037 -0.065 0.000 0.948 2069 A CB 0.305 19.294 19.000 -0.018 0.000 1.110 2069 A HN 0.698 nan 8.150 nan 0.000 0.529 2070 E N -0.665 119.245 120.200 -0.484 0.000 2.290 2070 E HA 0.622 4.972 4.350 -0.000 0.000 0.274 2070 E C -1.905 174.312 176.600 -0.639 0.000 0.889 2070 E CA -0.420 55.777 56.400 -0.338 0.000 0.760 2070 E CB 1.445 31.044 29.700 -0.169 0.000 1.206 2070 E HN 0.214 nan 8.360 nan 0.000 0.419 2071 F N 0.549 120.573 119.950 0.124 0.000 2.613 2071 F HA 0.544 5.071 4.527 -0.000 0.000 0.314 2071 F C -0.148 175.840 175.800 0.313 0.000 1.075 2071 F CA -0.602 57.526 58.000 0.215 0.000 0.945 2071 F CB 2.674 41.822 39.000 0.247 0.000 1.310 2071 F HN 0.146 nan 8.300 nan 0.000 0.467 2072 T N 2.813 117.652 114.554 0.474 0.000 2.916 2072 T HA 0.461 4.811 4.350 -0.000 0.000 0.298 2072 T C -1.490 173.164 174.700 -0.077 0.000 1.031 2072 T CA -0.543 61.683 62.100 0.210 0.000 0.993 2072 T CB 1.722 70.630 68.868 0.067 0.000 1.045 2072 T HN 0.493 nan 8.240 nan 0.000 0.454 2073 L N 3.041 123.938 121.223 -0.543 0.000 2.287 2073 L HA 0.570 4.910 4.340 -0.000 0.000 0.287 2073 L C -0.622 175.962 176.870 -0.476 0.000 1.022 2073 L CA -0.365 53.955 54.840 -0.866 0.000 0.814 2073 L CB 1.227 42.305 42.059 -1.634 0.000 1.217 2073 L HN 0.673 nan 8.230 nan 0.000 0.420 2074 T N 5.952 120.308 114.554 -0.330 0.000 2.779 2074 T HA 0.538 4.888 4.350 -0.000 0.000 0.280 2074 T C -0.136 174.383 174.700 -0.301 0.000 0.987 2074 T CA -0.237 61.706 62.100 -0.262 0.000 0.966 2074 T CB 1.277 70.040 68.868 -0.175 0.000 0.933 2074 T HN 0.363 nan 8.240 nan 0.000 0.442 2075 I N 2.931 123.283 120.570 -0.363 0.000 2.354 2075 I HA 0.210 4.380 4.170 -0.000 0.000 0.286 2075 I C 1.494 177.401 176.117 -0.349 0.000 1.007 2075 I CA -0.602 60.404 61.300 -0.491 0.000 1.167 2075 I CB 1.682 39.296 38.000 -0.643 0.000 1.320 2075 I HN 0.727 nan 8.210 nan 0.000 0.458 2076 S N 2.727 118.249 115.700 -0.298 0.000 2.453 2076 S HA -0.024 4.446 4.470 -0.000 0.000 0.231 2076 S C 0.863 175.359 174.600 -0.174 0.000 1.005 2076 S CA 0.306 58.388 58.200 -0.196 0.000 0.949 2076 S CB 0.112 63.221 63.200 -0.151 0.000 0.774 2076 S HN 0.586 nan 8.310 nan 0.000 0.510 2077 S N 0.322 115.894 115.700 -0.212 0.000 2.446 2077 S HA 0.428 4.898 4.470 -0.000 0.000 0.230 2077 S C -0.851 173.635 174.600 -0.190 0.000 1.051 2077 S CA -0.754 57.351 58.200 -0.158 0.000 1.113 2077 S CB 0.103 63.237 63.200 -0.110 0.000 1.184 2077 S HN 0.424 nan 8.310 nan 0.000 0.435 2078 L N 4.899 126.007 121.223 -0.192 0.000 2.562 2078 L HA 0.222 4.561 4.340 -0.000 0.000 0.271 2078 L C 0.644 177.446 176.870 -0.114 0.000 1.167 2078 L CA -0.001 54.684 54.840 -0.258 0.000 0.917 2078 L CB 0.350 42.207 42.059 -0.336 0.000 1.187 2078 L HN 0.561 nan 8.230 nan 0.000 0.482 2079 Q N 1.475 121.206 119.800 -0.115 0.000 2.199 2079 Q HA 0.133 4.473 4.340 -0.000 0.000 0.232 2079 Q C 1.177 177.260 176.000 0.139 0.000 0.969 2079 Q CA -0.176 55.641 55.803 0.022 0.000 0.925 2079 Q CB 1.285 30.034 28.738 0.018 0.000 1.198 2079 Q HN 0.648 nan 8.270 nan 0.000 0.494 2080 S N 0.985 116.807 115.700 0.203 0.000 2.374 2080 S HA -0.183 4.286 4.470 -0.000 0.000 0.227 2080 S C 1.187 175.962 174.600 0.292 0.000 1.037 2080 S CA 1.961 60.331 58.200 0.283 0.000 1.024 2080 S CB 0.027 63.312 63.200 0.142 0.000 0.861 2080 S HN 0.634 nan 8.310 nan 0.000 0.456 2081 E N 0.120 120.425 120.200 0.176 0.000 2.511 2081 E HA -0.031 4.319 4.350 -0.000 0.000 0.196 2081 E C 0.383 177.083 176.600 0.167 0.000 1.066 2081 E CA 0.571 57.065 56.400 0.157 0.000 0.871 2081 E CB -0.358 29.412 29.700 0.117 0.000 0.863 2081 E HN 0.535 nan 8.360 nan 0.000 0.520 2082 D N 0.387 120.853 120.400 0.110 0.000 2.346 2082 D HA 0.064 4.703 4.640 -0.000 0.000 0.206 2082 D C -0.250 176.066 176.300 0.026 0.000 1.001 2082 D CA 0.111 54.153 54.000 0.070 0.000 0.871 2082 D CB -0.171 40.523 40.800 -0.177 0.000 0.943 2082 D HN 0.135 nan 8.370 nan 0.000 0.518 2083 F N 1.157 121.217 119.950 0.184 0.000 2.471 2083 F HA 0.447 4.974 4.527 -0.000 0.000 0.365 2083 F C 0.926 176.820 175.800 0.157 0.000 1.095 2083 F CA -0.234 57.873 58.000 0.178 0.000 1.174 2083 F CB 0.645 39.710 39.000 0.107 0.000 1.105 2083 F HN -0.159 nan 8.300 nan 0.000 0.535 2084 A N 1.920 124.933 122.820 0.321 0.000 2.457 2084 A HA 0.725 5.045 4.320 -0.000 0.000 0.305 2084 A C -1.701 175.943 177.584 0.101 0.000 1.110 2084 A CA -0.813 51.295 52.037 0.118 0.000 0.616 2084 A CB 0.475 19.418 19.000 -0.096 0.000 1.371 2084 A HN 0.262 nan 8.150 nan 0.000 0.525 2085 V N 0.396 120.272 119.914 -0.063 0.000 2.472 2085 V HA 0.545 4.665 4.120 -0.000 0.000 0.290 2085 V C -1.235 174.698 176.094 -0.267 0.000 1.037 2085 V CA -0.094 62.156 62.300 -0.083 0.000 0.908 2085 V CB 0.916 32.667 31.823 -0.121 0.000 0.985 2085 V HN 0.653 nan 8.190 nan 0.000 0.454 2086 Y N 3.380 123.628 120.300 -0.086 0.000 2.350 2086 Y HA 0.631 5.181 4.550 -0.000 0.000 0.338 2086 Y C -0.629 175.285 175.900 0.023 0.000 0.961 2086 Y CA -0.585 57.569 58.100 0.091 0.000 1.100 2086 Y CB 1.720 40.308 38.460 0.214 0.000 1.179 2086 Y HN 0.525 nan 8.280 nan 0.000 0.454 2087 Y N 1.981 122.561 120.300 0.465 0.000 2.429 2087 Y HA 0.544 5.094 4.550 -0.000 0.000 0.342 2087 Y C 0.221 176.319 175.900 0.330 0.000 1.004 2087 Y CA -1.381 56.938 58.100 0.364 0.000 1.075 2087 Y CB 1.361 39.990 38.460 0.281 0.000 1.214 2087 Y HN 0.734 nan 8.280 nan 0.000 0.455 2088 c N 2.043 120.734 118.600 0.151 0.000 2.365 2088 c HA 0.798 5.368 4.570 -0.000 0.000 0.349 2088 c C -0.613 173.450 174.090 -0.044 0.000 1.191 2088 c CA -0.619 55.508 56.329 -0.336 0.000 2.114 2088 c CB 1.291 43.178 42.510 -1.037 0.000 2.367 2088 c HN 0.888 nan 8.230 nan 0.000 0.530 2089 Q N 1.733 121.432 119.800 -0.168 0.000 2.289 2089 Q HA 0.318 4.658 4.340 -0.000 0.000 0.270 2089 Q C -1.560 174.285 176.000 -0.259 0.000 1.038 2089 Q CA -0.113 55.534 55.803 -0.261 0.000 0.812 2089 Q CB 2.067 30.599 28.738 -0.345 0.000 1.300 2089 Q HN 0.938 nan 8.270 nan 0.000 0.427 2090 Q N 3.726 123.358 119.800 -0.281 0.000 2.257 2090 Q HA 0.178 4.518 4.340 -0.000 0.000 0.255 2090 Q C -1.557 174.288 176.000 -0.258 0.000 0.920 2090 Q CA -0.236 55.388 55.803 -0.297 0.000 0.927 2090 Q CB 0.664 29.284 28.738 -0.197 0.000 1.229 2090 Q HN 0.792 nan 8.270 nan 0.000 0.433 2091 Y N 2.291 122.329 120.300 -0.437 0.000 2.658 2091 Y HA 0.400 4.950 4.550 -0.000 0.000 0.273 2091 Y C 0.480 176.142 175.900 -0.397 0.000 0.992 2091 Y CA -0.692 56.902 58.100 -0.842 0.000 1.105 2091 Y CB -0.159 37.570 38.460 -1.217 0.000 1.188 2091 Y HN 0.622 nan 8.280 nan 0.000 0.616 2092 N N 1.530 120.104 118.700 -0.209 0.000 2.333 2092 N HA -0.112 4.628 4.740 -0.000 0.000 0.178 2092 N C -0.252 175.347 175.510 0.147 0.000 1.018 2092 N CA 0.488 53.499 53.050 -0.064 0.000 0.882 2092 N CB 0.190 38.628 38.487 -0.082 0.000 0.984 2092 N HN 0.615 nan 8.380 nan 0.000 0.434 2093 N N -0.086 118.759 118.700 0.243 0.000 2.467 2093 N HA 0.013 4.753 4.740 -0.000 0.000 0.262 2093 N C -1.003 174.752 175.510 0.409 0.000 1.234 2093 N CA -0.150 53.057 53.050 0.262 0.000 0.952 2093 N CB 0.391 38.975 38.487 0.162 0.000 1.158 2093 N HN 0.166 nan 8.380 nan 0.000 0.463 2094 W N 0.953 122.307 121.300 0.090 0.000 3.405 2094 W HA 0.325 4.985 4.660 -0.000 0.000 0.329 2094 W C -2.527 174.009 176.519 0.027 0.000 1.142 2094 W CA -1.363 56.020 57.345 0.063 0.000 1.235 2094 W CB 1.126 30.628 29.460 0.069 0.000 1.341 2094 W HN 0.519 nan 8.180 nan 0.000 0.481 2095 P HA 0.123 nan 4.420 nan 0.000 0.267 2095 P C -2.517 174.388 177.300 -0.657 0.000 1.201 2095 P CA -0.355 62.087 63.100 -1.097 0.000 0.775 2095 P CB -0.027 31.276 31.700 -0.662 0.000 0.854 2096 P HA 0.221 nan 4.420 nan 0.000 0.282 2096 P C -0.647 176.319 177.300 -0.558 0.000 1.262 2096 P CA -0.079 62.654 63.100 -0.613 0.000 0.773 2096 P CB 0.836 32.005 31.700 -0.885 0.000 0.879 2097 R N 3.013 123.318 120.500 -0.324 0.000 2.638 2097 R HA 0.258 4.598 4.340 -0.000 0.000 0.261 2097 R C -0.454 175.863 176.300 0.030 0.000 1.515 2097 R CA -0.545 55.451 56.100 -0.173 0.000 1.623 2097 R CB 0.189 30.434 30.300 -0.093 0.000 1.347 2097 R HN 0.394 nan 8.270 nan 0.000 0.705 2098 Y N 1.086 121.360 120.300 -0.043 0.000 2.397 2098 Y HA 0.220 4.770 4.550 -0.000 0.000 0.335 2098 Y C 1.434 177.259 175.900 -0.125 0.000 1.213 2098 Y CA -0.650 57.404 58.100 -0.076 0.000 1.391 2098 Y CB 0.687 39.100 38.460 -0.079 0.000 1.293 2098 Y HN 0.236 nan 8.280 nan 0.000 0.557 2099 T N -0.516 114.018 114.554 -0.034 0.000 2.900 2099 T HA 0.754 5.103 4.350 -0.000 0.000 0.303 2099 T C -1.108 173.455 174.700 -0.228 0.000 1.142 2099 T CA -0.949 61.117 62.100 -0.057 0.000 1.007 2099 T CB 1.292 70.174 68.868 0.024 0.000 1.156 2099 T HN 0.208 nan 8.240 nan 0.000 0.490 2100 F N 0.385 120.342 119.950 0.013 0.000 2.507 2100 F HA 0.702 5.229 4.527 -0.000 0.000 0.327 2100 F C 1.345 177.175 175.800 0.049 0.000 1.068 2100 F CA -0.575 57.432 58.000 0.011 0.000 0.965 2100 F CB 1.529 40.499 39.000 -0.050 0.000 1.192 2100 F HN 1.015 nan 8.300 nan 0.000 0.476 2101 G N 0.341 109.304 108.800 0.272 0.000 2.634 2101 G HA2 0.169 4.129 3.960 -0.000 0.000 0.255 2101 G HA3 0.169 4.129 3.960 -0.000 0.000 0.255 2101 G C 0.183 175.281 174.900 0.329 0.000 1.205 2101 G CA -0.432 44.804 45.100 0.228 0.000 0.884 2101 G HN 0.555 nan 8.290 nan 0.000 0.549 2102 Q N -0.173 119.775 119.800 0.246 0.000 2.365 2102 Q HA 0.221 4.561 4.340 -0.000 0.000 0.203 2102 Q C 1.180 177.327 176.000 0.244 0.000 0.929 2102 Q CA 0.670 56.627 55.803 0.257 0.000 0.948 2102 Q CB 0.087 28.921 28.738 0.160 0.000 1.043 2102 Q HN 1.184 nan 8.270 nan 0.000 0.505 2103 G N 0.521 109.416 108.800 0.158 0.000 2.719 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 -0.693 174.182 174.900 -0.040 0.000 1.201 2103 G CA -0.581 44.392 45.100 -0.211 0.000 0.768 2103 G HN 0.060 nan 8.290 nan 0.000 0.629 2104 T N 1.820 116.376 114.554 0.004 0.000 2.786 2104 T HA 0.537 4.887 4.350 -0.000 0.000 0.283 2104 T C 0.611 175.374 174.700 0.104 0.000 0.992 2104 T CA -0.546 61.608 62.100 0.091 0.000 0.954 2104 T CB 1.223 70.186 68.868 0.158 0.000 0.934 2104 T HN 0.695 nan 8.240 nan 0.000 0.440 2105 R N 3.305 123.862 120.500 0.094 0.000 2.248 2105 R HA 0.380 4.720 4.340 -0.000 0.000 0.328 2105 R C -0.804 175.610 176.300 0.190 0.000 1.067 2105 R CA -0.680 55.501 56.100 0.134 0.000 0.924 2105 R CB 0.117 30.483 30.300 0.109 0.000 1.013 2105 R HN 0.343 nan 8.270 nan 0.000 0.454 2106 L N 5.266 126.650 121.223 0.268 0.000 2.262 2106 L HA 0.323 4.663 4.340 -0.000 0.000 0.288 2106 L C -0.851 176.279 176.870 0.432 0.000 1.035 2106 L CA -0.095 54.920 54.840 0.292 0.000 0.820 2106 L CB 1.081 43.281 42.059 0.235 0.000 1.204 2106 L HN 0.703 nan 8.230 nan 0.000 0.424 2107 E N 4.073 124.515 120.200 0.403 0.000 2.281 2107 E HA 0.595 4.944 4.350 -0.000 0.000 0.262 2107 E C -0.882 175.843 176.600 0.209 0.000 0.933 2107 E CA -0.817 55.796 56.400 0.355 0.000 0.809 2107 E CB 1.372 31.259 29.700 0.312 0.000 1.242 2107 E HN 0.488 nan 8.360 nan 0.000 0.418 2108 I N 1.428 121.845 120.570 -0.255 0.000 2.452 2108 I HA 0.115 4.285 4.170 -0.000 0.000 0.287 2108 I C 0.339 176.346 176.117 -0.182 0.000 1.079 2108 I CA -0.268 60.696 61.300 -0.559 0.000 1.387 2108 I CB 0.542 38.056 38.000 -0.810 0.000 1.404 2108 I HN 0.443 nan 8.210 nan 0.000 0.522 2109 K N 8.258 128.607 120.400 -0.084 0.000 2.248 2109 K HA 0.434 4.754 4.320 -0.000 0.000 0.281 2109 K C -0.299 176.164 176.600 -0.229 0.000 1.054 2109 K CA -0.533 55.737 56.287 -0.029 0.000 0.903 2109 K CB 0.683 33.240 32.500 0.096 0.000 1.077 2109 K HN 0.693 nan 8.250 nan 0.000 0.474 2110 R N 0.764 120.946 120.500 -0.530 0.000 3.045 2110 R HA 0.425 4.765 4.340 -0.000 0.000 0.245 2110 R C -0.631 175.534 176.300 -0.226 0.000 1.333 2110 R CA -0.972 54.874 56.100 -0.423 0.000 1.036 2110 R CB 0.119 30.091 30.300 -0.547 0.000 1.340 2110 R HN 0.491 nan 8.270 nan 0.000 0.488 2111 T N -1.026 113.463 114.554 -0.108 0.000 2.860 2111 T HA 0.266 4.616 4.350 -0.000 0.000 0.299 2111 T C 0.593 175.386 174.700 0.155 0.000 1.045 2111 T CA -0.855 61.265 62.100 0.034 0.000 1.071 2111 T CB 0.890 69.771 68.868 0.022 0.000 0.985 2111 T HN 0.285 nan 8.240 nan 0.000 0.537 2112 V N 1.583 121.625 119.914 0.214 0.000 2.599 2112 V HA 0.435 4.555 4.120 -0.000 0.000 0.300 2112 V C 0.694 176.936 176.094 0.247 0.000 1.034 2112 V CA -0.007 62.467 62.300 0.290 0.000 1.115 2112 V CB -0.138 31.802 31.823 0.194 0.000 0.934 2112 V HN 1.209 nan 8.190 nan 0.000 0.485 2113 A N 4.906 127.923 122.820 0.328 0.000 2.375 2113 A HA 0.806 5.126 4.320 -0.000 0.000 0.291 2113 A C 0.122 177.844 177.584 0.230 0.000 1.160 2113 A CA -0.217 51.959 52.037 0.231 0.000 0.747 2113 A CB 1.011 20.123 19.000 0.186 0.000 1.170 2113 A HN 1.301 nan 8.150 nan 0.000 0.458 2114 A N 4.461 127.374 122.820 0.154 0.000 2.498 2114 A HA 0.600 4.919 4.320 -0.000 0.000 0.239 2114 A C -2.126 175.449 177.584 -0.016 0.000 1.068 2114 A CA -0.844 51.229 52.037 0.060 0.000 0.766 2114 A CB -0.398 18.637 19.000 0.059 0.000 1.003 2114 A HN 0.598 nan 8.150 nan 0.000 0.497 2115 P HA 0.209 nan 4.420 nan 0.000 0.278 2115 P C -0.625 176.621 177.300 -0.089 0.000 1.238 2115 P CA -0.222 62.831 63.100 -0.078 0.000 0.794 2115 P CB 0.950 32.444 31.700 -0.343 0.000 0.955 2116 S N 1.063 116.741 115.700 -0.037 0.000 2.489 2116 S HA 0.311 4.781 4.470 -0.000 0.000 0.277 2116 S C 0.215 174.605 174.600 -0.350 0.000 1.230 2116 S CA -0.586 57.497 58.200 -0.196 0.000 1.053 2116 S CB 0.424 63.589 63.200 -0.059 0.000 0.955 2116 S HN 0.212 nan 8.310 nan 0.000 0.488 2117 V N 4.629 124.209 119.914 -0.557 0.000 2.398 2117 V HA 0.559 4.679 4.120 -0.000 0.000 0.286 2117 V C -0.810 174.851 176.094 -0.721 0.000 1.026 2117 V CA -0.527 61.502 62.300 -0.450 0.000 0.868 2117 V CB 0.531 32.180 31.823 -0.291 0.000 0.982 2117 V HN 0.767 nan 8.190 nan 0.000 0.443 2118 F N 4.456 124.347 119.950 -0.098 0.000 2.563 2118 F HA 0.682 5.209 4.527 -0.000 0.000 0.316 2118 F C -0.195 175.434 175.800 -0.285 0.000 1.076 2118 F CA -0.711 57.156 58.000 -0.222 0.000 0.921 2118 F CB 2.045 40.871 39.000 -0.289 0.000 1.209 2118 F HN 0.314 nan 8.300 nan 0.000 0.462 2119 I N 2.557 123.018 120.570 -0.183 0.000 2.498 2119 I HA 0.535 4.705 4.170 -0.000 0.000 0.290 2119 I C -1.754 174.200 176.117 -0.272 0.000 1.032 2119 I CA -0.636 60.617 61.300 -0.078 0.000 1.073 2119 I CB 1.159 39.259 38.000 0.166 0.000 1.251 2119 I HN 0.419 nan 8.210 nan 0.000 0.426 2120 F N 8.453 128.510 119.950 0.178 0.000 2.426 2120 F HA 0.558 5.085 4.527 -0.000 0.000 0.348 2120 F C -2.061 173.688 175.800 -0.086 0.000 1.124 2120 F CA -2.319 55.693 58.000 0.020 0.000 1.008 2120 F CB 1.050 40.064 39.000 0.023 0.000 1.139 2120 F HN 0.268 nan 8.300 nan 0.000 0.452 2121 P HA 0.155 nan 4.420 nan 0.000 0.274 2121 P C -2.601 174.600 177.300 -0.165 0.000 1.246 2121 P CA -1.385 61.416 63.100 -0.498 0.000 0.795 2121 P CB -0.020 31.133 31.700 -0.912 0.000 1.006 2122 P HA 0.009 nan 4.420 nan 0.000 0.269 2122 P C 0.266 177.484 177.300 -0.135 0.000 1.209 2122 P CA 0.175 63.162 63.100 -0.189 0.000 0.776 2122 P CB 0.197 31.681 31.700 -0.359 0.000 0.876 2123 S N 1.060 116.695 115.700 -0.108 0.000 2.600 2123 S HA 0.063 4.533 4.470 -0.000 0.000 0.265 2123 S C 0.842 175.403 174.600 -0.065 0.000 1.325 2123 S CA -0.157 57.996 58.200 -0.077 0.000 1.002 2123 S CB 0.321 63.477 63.200 -0.072 0.000 0.921 2123 S HN 0.313 nan 8.310 nan 0.000 0.554 2124 D N 0.618 120.994 120.400 -0.041 0.000 2.144 2124 D HA -0.071 4.569 4.640 -0.000 0.000 0.200 2124 D C 1.792 178.074 176.300 -0.030 0.000 0.978 2124 D CA 1.410 55.395 54.000 -0.025 0.000 0.833 2124 D CB -0.319 40.474 40.800 -0.012 0.000 0.961 2124 D HN 0.854 nan 8.370 nan 0.000 0.470 2125 E N 0.273 120.452 120.200 -0.036 0.000 2.077 2125 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 2125 E C 1.965 178.540 176.600 -0.042 0.000 0.989 2125 E CA 0.879 57.258 56.400 -0.035 0.000 0.800 2125 E CB 0.101 29.779 29.700 -0.037 0.000 0.746 2125 E HN 0.249 nan 8.360 nan 0.000 0.452 2126 Q N -0.084 119.681 119.800 -0.058 0.000 2.083 2126 Q HA -0.160 4.180 4.340 -0.000 0.000 0.198 2126 Q C 2.238 178.196 176.000 -0.070 0.000 0.969 2126 Q CA 0.764 56.525 55.803 -0.069 0.000 0.838 2126 Q CB 0.060 28.743 28.738 -0.093 0.000 0.900 2126 Q HN 0.245 nan 8.270 nan 0.000 0.436 2127 L N 1.407 122.585 121.223 -0.075 0.000 2.079 2127 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 2127 L C 2.348 179.204 176.870 -0.023 0.000 1.081 2127 L CA 1.853 56.660 54.840 -0.055 0.000 0.752 2127 L CB -0.672 41.370 42.059 -0.029 0.000 0.896 2127 L HN 0.161 nan 8.230 nan 0.000 0.433 2128 K N -0.460 119.927 120.400 -0.021 0.000 2.209 2128 K HA -0.122 4.198 4.320 -0.000 0.000 0.204 2128 K C 2.065 178.656 176.600 -0.015 0.000 1.048 2128 K CA 1.582 57.861 56.287 -0.013 0.000 0.940 2128 K CB -0.223 32.269 32.500 -0.013 0.000 0.729 2128 K HN 0.432 nan 8.250 nan 0.000 0.451 2129 S N -1.968 113.717 115.700 -0.024 0.000 2.501 2129 S HA 0.201 4.671 4.470 -0.000 0.000 0.220 2129 S C 1.468 176.055 174.600 -0.021 0.000 0.997 2129 S CA 0.317 58.503 58.200 -0.023 0.000 0.919 2129 S CB 0.198 63.380 63.200 -0.029 0.000 0.778 2129 S HN 0.545 nan 8.310 nan 0.000 0.523 2130 G N 0.655 109.441 108.800 -0.023 0.000 2.192 2130 G HA2 -0.112 3.847 3.960 -0.000 0.000 0.193 2130 G HA3 -0.112 3.847 3.960 -0.000 0.000 0.193 2130 G C 0.151 175.037 174.900 -0.024 0.000 0.999 2130 G CA 0.065 45.156 45.100 -0.015 0.000 0.659 2130 G HN 1.255 nan 8.290 nan 0.000 0.503 2131 T N -2.083 112.441 114.554 -0.050 0.000 2.916 2131 T HA 0.873 5.223 4.350 -0.000 0.000 0.292 2131 T C -0.434 174.181 174.700 -0.141 0.000 1.055 2131 T CA 0.229 62.285 62.100 -0.073 0.000 1.009 2131 T CB 2.391 71.221 68.868 -0.063 0.000 1.118 2131 T HN 1.777 nan 8.240 nan 0.000 0.497 2132 A N 1.835 124.536 122.820 -0.199 0.000 2.363 2132 A HA 0.686 5.006 4.320 -0.000 0.000 0.296 2132 A C -0.085 177.312 177.584 -0.311 0.000 1.237 2132 A CA -0.766 51.041 52.037 -0.383 0.000 0.773 2132 A CB 0.797 19.334 19.000 -0.772 0.000 1.153 2132 A HN 0.786 nan 8.150 nan 0.000 0.473 2133 S N 1.043 116.596 115.700 -0.246 0.000 2.480 2133 S HA 0.576 5.046 4.470 -0.000 0.000 0.286 2133 S C -0.093 174.409 174.600 -0.162 0.000 1.180 2133 S CA -0.484 57.607 58.200 -0.180 0.000 1.075 2133 S CB 1.366 64.499 63.200 -0.112 0.000 0.996 2133 S HN 0.594 nan 8.310 nan 0.000 0.487 2134 V N 3.552 123.376 119.914 -0.150 0.000 2.448 2134 V HA 0.485 4.604 4.120 -0.000 0.000 0.295 2134 V C -0.376 175.813 176.094 0.159 0.000 1.025 2134 V CA -0.747 61.555 62.300 0.004 0.000 0.859 2134 V CB 1.605 33.397 31.823 -0.053 0.000 0.988 2134 V HN 0.650 nan 8.190 nan 0.000 0.431 2135 V N 3.785 123.917 119.914 0.364 0.000 2.384 2135 V HA 0.359 4.478 4.120 -0.000 0.000 0.287 2135 V C -0.133 176.312 176.094 0.584 0.000 1.020 2135 V CA -0.435 62.140 62.300 0.458 0.000 0.850 2135 V CB 1.622 33.667 31.823 0.370 0.000 0.987 2135 V HN 1.040 nan 8.190 nan 0.000 0.436 2136 c N 7.620 126.554 118.600 0.557 0.000 2.298 2136 c HA 0.782 5.352 4.570 -0.000 0.000 0.323 2136 c C -0.466 173.771 174.090 0.244 0.000 1.284 2136 c CA -0.619 55.886 56.329 0.293 0.000 1.577 2136 c CB 0.114 42.606 42.510 -0.031 0.000 2.249 2136 c HN 0.836 nan 8.230 nan 0.000 0.497 2137 L N 7.001 128.370 121.223 0.244 0.000 2.313 2137 L HA 0.759 5.099 4.340 -0.000 0.000 0.283 2137 L C -1.182 175.810 176.870 0.204 0.000 1.013 2137 L CA -0.140 54.871 54.840 0.284 0.000 0.816 2137 L CB 1.359 43.678 42.059 0.432 0.000 1.236 2137 L HN 0.607 nan 8.230 nan 0.000 0.419 2138 L N 5.222 126.554 121.223 0.181 0.000 2.295 2138 L HA 0.501 4.841 4.340 -0.000 0.000 0.281 2138 L C -0.385 176.690 176.870 0.342 0.000 1.018 2138 L CA -0.042 54.871 54.840 0.123 0.000 0.841 2138 L CB 0.950 42.947 42.059 -0.103 0.000 1.218 2138 L HN 0.606 nan 8.230 nan 0.000 0.424 2139 N N 2.835 121.728 118.700 0.321 0.000 2.419 2139 N HA 0.341 5.081 4.740 -0.000 0.000 0.277 2139 N C -0.559 175.131 175.510 0.300 0.000 1.006 2139 N CA -0.296 52.953 53.050 0.331 0.000 0.923 2139 N CB 0.545 39.249 38.487 0.361 0.000 1.140 2139 N HN 0.520 nan 8.380 nan 0.000 0.488 2140 N N 1.603 120.423 118.700 0.201 0.000 2.648 2140 N HA -0.223 4.517 4.740 -0.000 0.000 0.265 2140 N C -1.351 174.242 175.510 0.138 0.000 1.100 2140 N CA 0.405 53.505 53.050 0.084 0.000 0.715 2140 N CB -1.292 37.243 38.487 0.081 0.000 0.881 2140 N HN 0.405 nan 8.380 nan 0.000 0.548 2141 F N -1.040 118.945 119.950 0.060 0.000 2.618 2141 F HA 0.856 5.382 4.527 -0.000 0.000 0.332 2141 F C -0.534 175.408 175.800 0.238 0.000 1.061 2141 F CA -1.319 56.689 58.000 0.013 0.000 0.974 2141 F CB 1.151 39.970 39.000 -0.300 0.000 1.310 2141 F HN 0.024 nan 8.300 nan 0.000 0.491 2142 Y N 1.510 122.015 120.300 0.341 0.000 2.519 2142 Y HA 0.520 5.070 4.550 -0.000 0.000 0.336 2142 Y C -2.905 173.308 175.900 0.521 0.000 1.089 2142 Y CA -2.166 56.155 58.100 0.368 0.000 1.025 2142 Y CB 2.552 41.126 38.460 0.190 0.000 1.318 2142 Y HN 0.514 nan 8.280 nan 0.000 0.452 2143 P HA 0.173 nan 4.420 nan 0.000 0.286 2143 P C 0.102 177.300 177.300 -0.170 0.000 1.293 2143 P CA -0.064 62.484 63.100 -0.921 0.000 0.770 2143 P CB 1.052 32.341 31.700 -0.686 0.000 1.206 2144 R N -0.485 119.759 120.500 -0.426 0.000 2.152 2144 R HA -0.104 4.236 4.340 -0.000 0.000 0.232 2144 R C 0.103 176.419 176.300 0.026 0.000 1.117 2144 R CA 1.117 56.960 56.100 -0.429 0.000 0.981 2144 R CB -0.259 29.523 30.300 -0.863 0.000 0.870 2144 R HN 0.470 nan 8.270 nan 0.000 0.451 2145 E N 0.094 120.282 120.200 -0.020 0.000 2.376 2145 E HA 0.289 4.639 4.350 -0.000 0.000 0.266 2145 E C -1.010 175.636 176.600 0.076 0.000 1.009 2145 E CA 0.414 56.814 56.400 0.001 0.000 0.902 2145 E CB 1.531 31.189 29.700 -0.070 0.000 0.972 2145 E HN 0.367 nan 8.360 nan 0.000 0.439 2146 A N 2.925 125.764 122.820 0.032 0.000 2.589 2146 A HA 0.625 4.945 4.320 -0.000 0.000 0.296 2146 A C -1.242 176.312 177.584 -0.050 0.000 1.062 2146 A CA -0.905 51.116 52.037 -0.027 0.000 0.686 2146 A CB 1.395 20.282 19.000 -0.189 0.000 1.282 2146 A HN 0.340 nan 8.150 nan 0.000 0.404 2147 K N 0.814 121.171 120.400 -0.071 0.000 2.244 2147 K HA 0.715 5.035 4.320 -0.000 0.000 0.260 2147 K C -1.602 174.940 176.600 -0.097 0.000 0.951 2147 K CA -0.281 55.968 56.287 -0.064 0.000 0.826 2147 K CB 1.660 34.126 32.500 -0.056 0.000 1.108 2147 K HN 0.602 nan 8.250 nan 0.000 0.433 2148 V N 4.750 124.611 119.914 -0.088 0.000 2.577 2148 V HA 0.434 4.554 4.120 -0.000 0.000 0.303 2148 V C -0.883 175.129 176.094 -0.136 0.000 1.042 2148 V CA -0.785 61.426 62.300 -0.148 0.000 0.872 2148 V CB 1.637 33.373 31.823 -0.145 0.000 0.998 2148 V HN 0.768 nan 8.190 nan 0.000 0.423 2149 Q N 2.707 122.386 119.800 -0.202 0.000 2.375 2149 Q HA 0.489 4.829 4.340 -0.000 0.000 0.271 2149 Q C -1.703 174.170 176.000 -0.213 0.000 1.074 2149 Q CA -0.582 55.150 55.803 -0.119 0.000 0.808 2149 Q CB 3.094 31.797 28.738 -0.059 0.000 1.327 2149 Q HN 0.718 nan 8.270 nan 0.000 0.441 2150 W N 1.903 123.209 121.300 0.009 0.000 2.433 2150 W HA 0.428 5.087 4.660 -0.000 0.000 0.315 2150 W C -0.132 176.379 176.519 -0.015 0.000 1.087 2150 W CA -0.409 56.947 57.345 0.018 0.000 1.205 2150 W CB 1.252 30.742 29.460 0.050 0.000 1.288 2150 W HN 0.181 nan 8.180 nan 0.000 0.504 2151 K N 2.644 123.170 120.400 0.209 0.000 2.463 2151 K HA 0.523 4.843 4.320 -0.000 0.000 0.255 2151 K C -1.346 175.251 176.600 -0.006 0.000 0.942 2151 K CA -0.928 55.395 56.287 0.061 0.000 0.814 2151 K CB 2.297 34.788 32.500 -0.014 0.000 1.122 2151 K HN 0.143 nan 8.250 nan 0.000 0.425 2152 V N 3.586 123.427 119.914 -0.121 0.000 2.334 2152 V HA 0.108 4.227 4.120 -0.000 0.000 0.281 2152 V C -0.332 175.537 176.094 -0.375 0.000 1.016 2152 V CA -0.509 61.576 62.300 -0.358 0.000 0.832 2152 V CB 1.014 32.589 31.823 -0.414 0.000 0.999 2152 V HN 0.865 nan 8.190 nan 0.000 0.439 2153 D N 3.988 124.181 120.400 -0.346 0.000 2.800 2153 D HA -0.192 4.448 4.640 -0.000 0.000 0.232 2153 D C 0.827 177.034 176.300 -0.156 0.000 1.137 2153 D CA 1.195 55.059 54.000 -0.227 0.000 0.718 2153 D CB -1.141 39.538 40.800 -0.203 0.000 1.084 2153 D HN 0.817 nan 8.370 nan 0.000 0.432 2154 N N -1.908 116.711 118.700 -0.136 0.000 2.776 2154 N HA -0.227 4.513 4.740 -0.000 0.000 0.250 2154 N C -0.751 174.709 175.510 -0.084 0.000 1.112 2154 N CA 1.270 54.265 53.050 -0.092 0.000 0.733 2154 N CB -1.037 37.406 38.487 -0.074 0.000 1.097 2154 N HN 0.625 nan 8.380 nan 0.000 0.558 2155 A N 0.512 123.270 122.820 -0.104 0.000 2.310 2155 A HA 0.505 4.825 4.320 -0.000 0.000 0.304 2155 A C 0.247 177.797 177.584 -0.056 0.000 1.231 2155 A CA -0.608 51.377 52.037 -0.087 0.000 0.799 2155 A CB 0.958 19.883 19.000 -0.125 0.000 1.162 2155 A HN 0.279 nan 8.150 nan 0.000 0.486 2156 L N 2.771 123.978 121.223 -0.026 0.000 2.601 2156 L HA 0.057 4.397 4.340 -0.000 0.000 0.277 2156 L C -0.406 176.478 176.870 0.024 0.000 1.219 2156 L CA 0.864 55.708 54.840 0.007 0.000 0.915 2156 L CB 0.368 42.429 42.059 0.004 0.000 1.160 2156 L HN 0.680 nan 8.230 nan 0.000 0.494 2157 Q N 3.811 123.656 119.800 0.074 0.000 2.235 2157 Q HA 0.464 4.804 4.340 -0.000 0.000 0.250 2157 Q C -0.378 175.677 176.000 0.091 0.000 0.909 2157 Q CA -0.323 55.530 55.803 0.084 0.000 0.910 2157 Q CB 1.882 30.700 28.738 0.134 0.000 1.223 2157 Q HN 0.732 nan 8.270 nan 0.000 0.432 2158 S N -1.559 114.178 115.700 0.062 0.000 2.546 2158 S HA 0.673 5.143 4.470 -0.000 0.000 0.272 2158 S C 0.410 175.036 174.600 0.044 0.000 1.140 2158 S CA -0.135 58.101 58.200 0.059 0.000 0.920 2158 S CB 1.723 64.950 63.200 0.043 0.000 1.083 2158 S HN 0.915 nan 8.310 nan 0.000 0.476 2159 G N 2.353 111.181 108.800 0.047 0.000 2.176 2159 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.253 2159 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.253 2159 G C 0.090 175.004 174.900 0.023 0.000 0.979 2159 G CA 0.312 45.432 45.100 0.033 0.000 0.641 2159 G HN 1.525 nan 8.290 nan 0.000 0.530 2160 N N -0.208 118.502 118.700 0.016 0.000 2.365 2160 N HA 0.379 5.119 4.740 -0.000 0.000 0.257 2160 N C 0.096 175.573 175.510 -0.055 0.000 1.287 2160 N CA 0.618 53.659 53.050 -0.016 0.000 0.882 2160 N CB 0.198 38.671 38.487 -0.024 0.000 1.250 2160 N HN 0.935 nan 8.380 nan 0.000 0.507 2161 S N -1.044 114.652 115.700 -0.006 0.000 2.595 2161 S HA 0.656 5.126 4.470 -0.000 0.000 0.281 2161 S C -0.995 173.649 174.600 0.073 0.000 1.117 2161 S CA -0.700 57.505 58.200 0.008 0.000 0.873 2161 S CB 2.471 65.723 63.200 0.087 0.000 1.108 2161 S HN 0.122 nan 8.310 nan 0.000 0.477 2162 Q N 0.247 120.103 119.800 0.094 0.000 2.331 2162 Q HA 0.423 4.763 4.340 -0.000 0.000 0.272 2162 Q C -1.396 174.681 176.000 0.129 0.000 1.062 2162 Q CA -0.480 55.380 55.803 0.095 0.000 0.806 2162 Q CB 2.667 31.441 28.738 0.060 0.000 1.312 2162 Q HN 0.742 nan 8.270 nan 0.000 0.431 2163 E N 0.749 121.021 120.200 0.121 0.000 2.214 2163 E HA 0.556 4.906 4.350 -0.000 0.000 0.274 2163 E C -1.036 175.629 176.600 0.108 0.000 0.977 2163 E CA -0.497 55.980 56.400 0.128 0.000 0.827 2163 E CB 2.137 31.907 29.700 0.117 0.000 1.130 2163 E HN 0.261 nan 8.360 nan 0.000 0.394 2164 S N 1.326 117.097 115.700 0.119 0.000 2.547 2164 S HA 0.512 4.982 4.470 -0.000 0.000 0.281 2164 S C -1.270 173.408 174.600 0.128 0.000 1.118 2164 S CA -0.637 57.627 58.200 0.107 0.000 0.947 2164 S CB 1.228 64.484 63.200 0.094 0.000 1.053 2164 S HN 0.238 nan 8.310 nan 0.000 0.482 2165 V N 3.562 123.550 119.914 0.122 0.000 2.735 2165 V HA 0.592 4.712 4.120 -0.000 0.000 0.310 2165 V C 0.592 176.769 176.094 0.139 0.000 1.061 2165 V CA -0.841 61.548 62.300 0.149 0.000 0.913 2165 V CB 1.899 33.807 31.823 0.141 0.000 1.005 2165 V HN 1.014 nan 8.190 nan 0.000 0.428 2166 T N 0.550 115.194 114.554 0.150 0.000 2.788 2166 T HA 0.402 4.752 4.350 -0.000 0.000 0.287 2166 T C 0.013 174.805 174.700 0.154 0.000 1.007 2166 T CA -0.684 61.485 62.100 0.115 0.000 1.005 2166 T CB 0.850 69.758 68.868 0.067 0.000 1.012 2166 T HN 0.601 nan 8.240 nan 0.000 0.530 2167 E N 0.778 121.031 120.200 0.088 0.000 2.408 2167 E HA 0.048 4.398 4.350 -0.000 0.000 0.259 2167 E C 0.229 176.782 176.600 -0.079 0.000 1.110 2167 E CA -0.222 56.224 56.400 0.076 0.000 0.929 2167 E CB 0.464 30.189 29.700 0.043 0.000 0.971 2167 E HN 0.738 nan 8.360 nan 0.000 0.438 2168 Q N 1.804 121.480 119.800 -0.208 0.000 2.286 2168 Q HA -0.101 4.239 4.340 -0.000 0.000 0.290 2168 Q C -0.092 175.698 176.000 -0.351 0.000 1.049 2168 Q CA 0.155 55.569 55.803 -0.648 0.000 0.923 2168 Q CB 0.510 28.927 28.738 -0.535 0.000 1.183 2168 Q HN 0.344 nan 8.270 nan 0.000 0.383 2169 D N 2.133 122.315 120.400 -0.363 0.000 2.458 2169 D HA -0.063 4.577 4.640 -0.000 0.000 0.243 2169 D C 0.568 176.766 176.300 -0.171 0.000 1.146 2169 D CA 0.418 54.294 54.000 -0.207 0.000 0.877 2169 D CB 0.961 41.655 40.800 -0.178 0.000 1.176 2169 D HN 0.726 nan 8.370 nan 0.000 0.461 2170 S N 3.670 119.305 115.700 -0.109 0.000 2.547 2170 S HA -0.068 4.402 4.470 -0.000 0.000 0.235 2170 S C 1.199 175.751 174.600 -0.080 0.000 0.980 2170 S CA 0.511 58.662 58.200 -0.082 0.000 0.941 2170 S CB 0.269 63.444 63.200 -0.041 0.000 0.763 2170 S HN 0.446 nan 8.310 nan 0.000 0.532 2171 K N 1.105 121.453 120.400 -0.087 0.000 2.325 2171 K HA 0.104 4.423 4.320 -0.000 0.000 0.203 2171 K C 0.853 177.399 176.600 -0.091 0.000 1.128 2171 K CA 1.264 57.507 56.287 -0.073 0.000 0.931 2171 K CB -0.105 32.364 32.500 -0.052 0.000 1.125 2171 K HN 0.604 nan 8.250 nan 0.000 0.487 2172 D N -0.807 119.528 120.400 -0.109 0.000 2.433 2172 D HA 0.077 4.717 4.640 -0.000 0.000 0.211 2172 D C -0.081 176.115 176.300 -0.173 0.000 1.114 2172 D CA 0.031 53.961 54.000 -0.117 0.000 0.837 2172 D CB 0.535 41.287 40.800 -0.081 0.000 0.984 2172 D HN -0.112 nan 8.370 nan 0.000 0.505 2173 S N -0.884 114.683 115.700 -0.220 0.000 3.490 2173 S HA -0.175 4.295 4.470 -0.000 0.000 0.301 2173 S C 0.564 174.979 174.600 -0.309 0.000 1.233 2173 S CA 1.026 59.044 58.200 -0.304 0.000 0.914 2173 S CB -2.668 60.324 63.200 -0.347 0.000 1.047 2173 S HN 0.844 nan 8.310 nan 0.000 0.602 2174 T N -1.303 113.087 114.554 -0.272 0.000 2.897 2174 T HA 0.760 5.110 4.350 -0.000 0.000 0.278 2174 T C -0.237 174.157 174.700 -0.509 0.000 0.981 2174 T CA -0.608 61.361 62.100 -0.218 0.000 0.973 2174 T CB 1.003 69.804 68.868 -0.112 0.000 1.092 2174 T HN 0.187 nan 8.240 nan 0.000 0.543 2175 Y N -0.875 119.172 120.300 -0.422 0.000 2.587 2175 Y HA 0.662 5.212 4.550 -0.000 0.000 0.337 2175 Y C 0.529 176.038 175.900 -0.652 0.000 1.065 2175 Y CA -0.889 56.886 58.100 -0.541 0.000 1.126 2175 Y CB 2.561 40.628 38.460 -0.654 0.000 1.279 2175 Y HN 0.724 nan 8.280 nan 0.000 0.489 2176 S N 1.647 117.294 115.700 -0.089 0.000 2.570 2176 S HA 0.728 5.198 4.470 -0.000 0.000 0.286 2176 S C -1.767 173.007 174.600 0.290 0.000 1.099 2176 S CA -0.775 57.514 58.200 0.148 0.000 0.913 2176 S CB 1.751 65.030 63.200 0.132 0.000 1.085 2176 S HN 0.564 nan 8.310 nan 0.000 0.480 2177 L N 2.348 123.821 121.223 0.416 0.000 2.455 2177 L HA 0.751 5.091 4.340 -0.000 0.000 0.264 2177 L C -0.781 176.231 176.870 0.238 0.000 0.968 2177 L CA -0.299 54.731 54.840 0.316 0.000 0.827 2177 L CB 1.970 44.245 42.059 0.361 0.000 1.317 2177 L HN 0.761 nan 8.230 nan 0.000 0.407 2178 S N 2.277 118.096 115.700 0.198 0.000 2.501 2178 S HA 0.718 5.188 4.470 -0.000 0.000 0.301 2178 S C -0.628 174.094 174.600 0.203 0.000 1.096 2178 S CA -0.568 57.753 58.200 0.201 0.000 1.063 2178 S CB 1.805 65.112 63.200 0.177 0.000 1.042 2178 S HN 0.654 nan 8.310 nan 0.000 0.494 2179 S N 1.808 117.663 115.700 0.258 0.000 2.605 2179 S HA 0.625 5.094 4.470 -0.000 0.000 0.308 2179 S C -1.007 173.884 174.600 0.485 0.000 1.113 2179 S CA -0.478 57.928 58.200 0.343 0.000 1.049 2179 S CB 0.967 64.367 63.200 0.335 0.000 1.001 2179 S HN 0.817 nan 8.310 nan 0.000 0.480 2180 T N 5.349 120.093 114.554 0.317 0.000 2.772 2180 T HA 0.436 4.786 4.350 -0.000 0.000 0.288 2180 T C -0.756 173.902 174.700 -0.069 0.000 0.994 2180 T CA -0.389 61.805 62.100 0.157 0.000 0.951 2180 T CB 0.932 69.851 68.868 0.084 0.000 0.933 2180 T HN 0.551 nan 8.240 nan 0.000 0.447 2181 L N 4.148 125.122 121.223 -0.415 0.000 2.275 2181 L HA 0.615 4.954 4.340 -0.000 0.000 0.288 2181 L C -0.334 176.319 176.870 -0.361 0.000 1.046 2181 L CA 0.270 54.704 54.840 -0.677 0.000 0.805 2181 L CB 1.060 42.217 42.059 -1.503 0.000 1.193 2181 L HN 0.559 nan 8.230 nan 0.000 0.426 2182 T N 6.684 121.103 114.554 -0.225 0.000 2.809 2182 T HA 0.740 5.090 4.350 -0.000 0.000 0.284 2182 T C -0.894 173.751 174.700 -0.093 0.000 0.992 2182 T CA -0.340 61.673 62.100 -0.145 0.000 0.957 2182 T CB 0.971 69.781 68.868 -0.096 0.000 0.942 2182 T HN 0.448 nan 8.240 nan 0.000 0.439 2183 L N 0.707 121.888 121.223 -0.071 0.000 2.359 2183 L HA 0.817 5.157 4.340 -0.000 0.000 0.256 2183 L C 0.463 177.333 176.870 0.001 0.000 1.026 2183 L CA -1.293 53.547 54.840 -0.000 0.000 0.828 2183 L CB 0.835 42.943 42.059 0.081 0.000 1.406 2183 L HN 0.581 nan 8.230 nan 0.000 0.413 2184 S N -0.829 114.890 115.700 0.030 0.000 2.589 2184 S HA 0.183 4.653 4.470 -0.000 0.000 0.265 2184 S C 0.935 175.574 174.600 0.065 0.000 1.342 2184 S CA -0.034 58.182 58.200 0.027 0.000 1.005 2184 S CB 0.675 63.893 63.200 0.030 0.000 0.909 2184 S HN 0.837 nan 8.310 nan 0.000 0.555 2185 K N 0.989 121.418 120.400 0.049 0.000 2.063 2185 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 2185 K C 2.266 178.944 176.600 0.130 0.000 1.048 2185 K CA 1.442 57.788 56.287 0.098 0.000 0.928 2185 K CB -0.916 31.619 32.500 0.058 0.000 0.713 2185 K HN 0.786 nan 8.250 nan 0.000 0.442 2186 A N 1.494 124.358 122.820 0.074 0.000 1.883 2186 A HA -0.201 4.118 4.320 -0.000 0.000 0.217 2186 A C 1.635 179.242 177.584 0.039 0.000 1.186 2186 A CA 2.175 54.240 52.037 0.046 0.000 0.624 2186 A CB -0.566 18.450 19.000 0.026 0.000 0.822 2186 A HN 0.401 nan 8.150 nan 0.000 0.444 2187 D N -2.279 118.163 120.400 0.070 0.000 2.234 2187 D HA -0.063 4.577 4.640 -0.000 0.000 0.205 2187 D C 1.581 177.966 176.300 0.142 0.000 0.962 2187 D CA 1.024 55.066 54.000 0.071 0.000 0.855 2187 D CB -0.347 40.525 40.800 0.118 0.000 0.951 2187 D HN 0.603 nan 8.370 nan 0.000 0.500 2188 Y N 1.679 122.026 120.300 0.078 0.000 2.293 2188 Y HA -0.066 4.484 4.550 -0.000 0.000 0.291 2188 Y C 1.357 177.349 175.900 0.154 0.000 1.137 2188 Y CA 1.320 59.506 58.100 0.144 0.000 1.202 2188 Y CB 0.103 38.578 38.460 0.024 0.000 0.990 2188 Y HN -0.053 nan 8.280 nan 0.000 0.537 2189 E N -0.153 120.040 120.200 -0.012 0.000 2.476 2189 E HA -0.039 4.311 4.350 -0.000 0.000 0.191 2189 E C 1.466 177.983 176.600 -0.138 0.000 1.064 2189 E CA -0.008 56.330 56.400 -0.103 0.000 0.866 2189 E CB 0.143 29.840 29.700 -0.005 0.000 0.952 2189 E HN 0.362 nan 8.360 nan 0.000 0.492 2190 K N 0.363 120.621 120.400 -0.237 0.000 2.361 2190 K HA 0.024 4.344 4.320 -0.000 0.000 0.194 2190 K C 0.047 176.298 176.600 -0.582 0.000 1.032 2190 K CA 0.330 56.360 56.287 -0.427 0.000 1.048 2190 K CB 0.456 32.617 32.500 -0.566 0.000 0.842 2190 K HN 0.061 nan 8.250 nan 0.000 0.526 2191 H N -0.907 118.130 119.070 -0.056 0.000 2.894 2191 H HA 0.163 4.718 4.556 -0.000 0.000 0.368 2191 H C -0.041 175.183 175.328 -0.174 0.000 1.181 2191 H CA -0.658 55.304 56.048 -0.142 0.000 1.146 2191 H CB 2.020 31.640 29.762 -0.236 0.000 1.839 2191 H HN -0.153 nan 8.280 nan 0.000 0.557 2192 K N 0.773 121.119 120.400 -0.090 0.000 2.167 2192 K HA 0.153 4.472 4.320 -0.000 0.000 0.214 2192 K C 0.167 176.660 176.600 -0.178 0.000 1.024 2192 K CA 0.273 56.505 56.287 -0.092 0.000 0.951 2192 K CB 0.366 32.828 32.500 -0.064 0.000 0.907 2192 K HN 0.175 nan 8.250 nan 0.000 0.459 2193 V N 1.806 121.552 119.914 -0.281 0.000 2.546 2193 V HA 0.219 4.339 4.120 -0.000 0.000 0.284 2193 V C -1.490 174.282 176.094 -0.537 0.000 1.050 2193 V CA -0.440 61.688 62.300 -0.286 0.000 0.981 2193 V CB 0.674 32.392 31.823 -0.174 0.000 0.990 2193 V HN 0.247 nan 8.190 nan 0.000 0.474 2194 Y N 4.846 124.930 120.300 -0.360 0.000 2.338 2194 Y HA 0.739 5.289 4.550 -0.000 0.000 0.328 2194 Y C 0.267 176.079 175.900 -0.147 0.000 0.965 2194 Y CA -0.361 57.577 58.100 -0.269 0.000 1.208 2194 Y CB 1.891 40.074 38.460 -0.462 0.000 1.132 2194 Y HN 0.758 nan 8.280 nan 0.000 0.469 2195 A N 2.154 125.050 122.820 0.126 0.000 2.393 2195 A HA 0.736 5.056 4.320 -0.000 0.000 0.306 2195 A C -0.828 176.708 177.584 -0.080 0.000 1.050 2195 A CA -0.791 51.261 52.037 0.025 0.000 0.724 2195 A CB 0.427 19.401 19.000 -0.044 0.000 1.248 2195 A HN 0.920 nan 8.150 nan 0.000 0.424 2196 c N 1.220 119.623 118.600 -0.329 0.000 2.303 2196 c HA 0.792 5.362 4.570 -0.000 0.000 0.326 2196 c C -0.124 173.741 174.090 -0.376 0.000 1.285 2196 c CA -0.690 55.241 56.329 -0.665 0.000 1.675 2196 c CB 0.097 41.902 42.510 -1.175 0.000 2.289 2196 c HN 0.942 nan 8.230 nan 0.000 0.512 2197 E N 2.579 122.589 120.200 -0.316 0.000 2.156 2197 E HA 0.599 4.949 4.350 -0.000 0.000 0.279 2197 E C -1.162 175.313 176.600 -0.208 0.000 0.965 2197 E CA -0.401 55.875 56.400 -0.207 0.000 0.789 2197 E CB 1.396 31.010 29.700 -0.143 0.000 1.098 2197 E HN 0.733 nan 8.360 nan 0.000 0.397 2198 V N 4.134 123.940 119.914 -0.180 0.000 2.448 2198 V HA 0.338 4.457 4.120 -0.000 0.000 0.295 2198 V C -0.287 175.731 176.094 -0.126 0.000 1.025 2198 V CA -0.619 61.576 62.300 -0.175 0.000 0.859 2198 V CB 1.989 33.688 31.823 -0.206 0.000 0.988 2198 V HN 0.740 nan 8.190 nan 0.000 0.431 2199 T N 4.194 118.683 114.554 -0.108 0.000 2.807 2199 T HA 0.672 5.022 4.350 -0.000 0.000 0.279 2199 T C -0.984 173.697 174.700 -0.031 0.000 0.993 2199 T CA -0.402 61.657 62.100 -0.069 0.000 0.970 2199 T CB 0.975 69.803 68.868 -0.067 0.000 0.950 2199 T HN 0.885 nan 8.240 nan 0.000 0.441 2200 H N 0.586 119.578 119.070 -0.130 0.000 3.064 2200 H HA 0.292 4.848 4.556 -0.000 0.000 0.352 2200 H C 0.687 175.974 175.328 -0.068 0.000 1.260 2200 H CA -0.573 55.400 56.048 -0.125 0.000 1.160 2200 H CB 1.717 31.365 29.762 -0.189 0.000 1.879 2200 H HN 0.521 nan 8.280 nan 0.000 0.544 2201 Q N 2.096 121.501 119.800 -0.658 0.000 2.226 2201 Q HA -0.052 4.287 4.340 -0.000 0.000 0.204 2201 Q C 1.317 177.263 176.000 -0.091 0.000 0.975 2201 Q CA 1.740 57.343 55.803 -0.333 0.000 0.866 2201 Q CB -0.210 28.309 28.738 -0.364 0.000 0.915 2201 Q HN 0.873 nan 8.270 nan 0.000 0.440 2202 G N 0.085 108.967 108.800 0.136 0.000 2.744 2202 G HA2 0.098 4.058 3.960 -0.000 0.000 0.211 2202 G HA3 0.098 4.058 3.960 -0.000 0.000 0.211 2202 G C 0.264 175.242 174.900 0.131 0.000 1.143 2202 G CA -0.114 45.122 45.100 0.227 0.000 0.788 2202 G HN 0.161 nan 8.290 nan 0.000 0.534 2203 L N 0.544 121.825 121.223 0.097 0.000 2.317 2203 L HA 0.321 4.661 4.340 -0.000 0.000 0.281 2203 L C 1.197 178.071 176.870 0.006 0.000 1.024 2203 L CA -0.701 54.160 54.840 0.034 0.000 0.810 2203 L CB 2.118 44.186 42.059 0.014 0.000 1.240 2203 L HN -0.026 nan 8.230 nan 0.000 0.427 2204 S N 0.168 115.866 115.700 -0.003 0.000 2.357 2204 S HA 0.003 4.472 4.470 -0.000 0.000 0.221 2204 S C 0.591 175.180 174.600 -0.019 0.000 1.031 2204 S CA 0.468 58.661 58.200 -0.010 0.000 0.982 2204 S CB 0.110 63.305 63.200 -0.009 0.000 0.853 2204 S HN 0.662 nan 8.310 nan 0.000 0.458 2205 S N 1.811 117.497 115.700 -0.024 0.000 2.532 2205 S HA 0.544 5.014 4.470 -0.000 0.000 0.301 2205 S C -2.859 171.717 174.600 -0.041 0.000 1.083 2205 S CA -1.340 56.841 58.200 -0.032 0.000 1.025 2205 S CB 1.328 64.510 63.200 -0.031 0.000 1.056 2205 S HN 0.037 nan 8.310 nan 0.000 0.494 2206 P HA 0.104 nan 4.420 nan 0.000 0.262 2206 P C -1.044 176.213 177.300 -0.072 0.000 1.182 2206 P CA -0.113 62.950 63.100 -0.062 0.000 0.761 2206 P CB 0.247 31.909 31.700 -0.064 0.000 0.795 2207 V N 4.279 124.139 119.914 -0.090 0.000 2.439 2207 V HA 0.283 4.403 4.120 -0.000 0.000 0.282 2207 V C 0.444 176.466 176.094 -0.121 0.000 1.039 2207 V CA 0.078 62.317 62.300 -0.103 0.000 0.913 2207 V CB 1.423 33.174 31.823 -0.119 0.000 0.983 2207 V HN 0.517 nan 8.190 nan 0.000 0.460 2208 T N 5.635 120.125 114.554 -0.107 0.000 2.786 2208 T HA 0.458 4.807 4.350 -0.000 0.000 0.283 2208 T C -0.388 174.253 174.700 -0.099 0.000 0.992 2208 T CA -0.796 61.237 62.100 -0.111 0.000 0.954 2208 T CB 1.072 69.886 68.868 -0.088 0.000 0.934 2208 T HN 0.411 nan 8.240 nan 0.000 0.440 2209 K N 2.449 122.783 120.400 -0.110 0.000 2.207 2209 K HA 0.775 5.095 4.320 -0.000 0.000 0.255 2209 K C -0.244 176.351 176.600 -0.008 0.000 0.941 2209 K CA -0.636 55.612 56.287 -0.064 0.000 0.825 2209 K CB 2.048 34.496 32.500 -0.087 0.000 1.119 2209 K HN 0.831 nan 8.250 nan 0.000 0.430 2210 S N 0.961 116.693 115.700 0.053 0.000 2.625 2210 S HA 0.815 5.285 4.470 -0.000 0.000 0.271 2210 S C -1.015 173.713 174.600 0.214 0.000 1.161 2210 S CA -0.997 57.255 58.200 0.086 0.000 0.820 2210 S CB 1.195 64.394 63.200 -0.002 0.000 1.137 2210 S HN 0.497 nan 8.310 nan 0.000 0.470 2211 F N -0.816 119.221 119.950 0.144 0.000 2.619 2211 F HA 0.708 5.235 4.527 -0.000 0.000 0.308 2211 F C -1.261 174.644 175.800 0.174 0.000 1.097 2211 F CA -1.051 57.032 58.000 0.138 0.000 0.953 2211 F CB 1.030 40.115 39.000 0.142 0.000 1.287 2211 F HN 0.465 nan 8.300 nan 0.000 0.446 2212 N N 2.416 121.278 118.700 0.270 0.000 2.422 2212 N HA 0.150 4.890 4.740 -0.000 0.000 0.264 2212 N C -0.397 175.317 175.510 0.340 0.000 1.063 2212 N CA -0.430 52.729 53.050 0.182 0.000 0.959 2212 N CB 1.169 39.727 38.487 0.119 0.000 1.087 2212 N HN 0.612 nan 8.380 nan 0.000 0.483 2213 R N 2.475 123.153 120.500 0.296 0.000 2.633 2213 R HA 0.073 4.413 4.340 -0.000 0.000 0.357 2213 R C 0.490 176.911 176.300 0.202 0.000 0.923 2213 R CA 0.781 57.073 56.100 0.320 0.000 1.046 2213 R CB -1.176 29.186 30.300 0.103 0.000 0.924 2213 R HN 0.835 nan 8.270 nan 0.000 0.413 2214 G N 0.000 108.938 108.800 0.230 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 45.185 45.100 0.142 0.000 0.502 2214 G HN 0.000 nan 8.290 nan 0.000 0.925