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 1y5y_1_C DATA FIRST_RESID 2002 DATA SEQUENCE AKITKVQVGE ALVGDGNEVA HIDLIIGPRG SPAETAFCNG LVNNKHGFTS DATA SEQUENCE LLAVIAPNLP CKPNTLMFNK VTINDARQAV QMFGPAQHGV AMAVQDAVAE DATA SEQUENCE GIIPADEADD LYVLVGVFIH WEAADDAKIQ KYNYEATKLS IQRAVNGEPK DATA SEQUENCE ASVVTEQR 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 2002 A HA 0.000 nan 4.320 nan 0.000 0.244 2002 A C 0.000 177.582 177.584 -0.004 0.000 1.274 2002 A CA 0.000 52.034 52.037 -0.006 0.000 0.836 2002 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 2003 K N 0.180 120.577 120.400 -0.005 0.000 2.168 2003 K HA 0.310 4.630 4.320 0.000 0.000 0.201 2003 K C -0.082 176.517 176.600 -0.002 0.000 1.049 2003 K CA 0.827 57.111 56.287 -0.004 0.000 0.974 2003 K CB -0.021 32.476 32.500 -0.005 0.000 0.792 2003 K HN 0.667 nan 8.250 nan 0.000 0.463 2004 I N 2.757 123.325 120.570 -0.003 0.000 2.313 2004 I HA 0.069 4.239 4.170 0.000 0.000 0.286 2004 I C 0.417 176.537 176.117 0.005 0.000 1.091 2004 I CA -0.334 60.967 61.300 0.002 0.000 1.216 2004 I CB 1.428 39.428 38.000 -0.000 0.000 1.434 2004 I HN 0.165 nan 8.210 nan 0.000 0.487 2005 T N 1.313 115.872 114.554 0.007 0.000 3.054 2005 T HA 0.252 4.603 4.350 0.000 0.000 0.255 2005 T C 0.341 175.050 174.700 0.014 0.000 1.035 2005 T CA -0.245 61.861 62.100 0.009 0.000 0.941 2005 T CB 0.043 68.915 68.868 0.006 0.000 1.026 2005 T HN 0.589 nan 8.240 nan 0.000 0.533 2006 K N -0.220 120.190 120.400 0.017 0.000 2.533 2006 K HA 0.649 4.969 4.320 0.000 0.000 0.284 2006 K C -1.428 175.187 176.600 0.024 0.000 1.025 2006 K CA -1.080 55.218 56.287 0.019 0.000 0.900 2006 K CB 1.308 33.816 32.500 0.014 0.000 1.519 2006 K HN -0.124 nan 8.250 nan 0.000 0.432 2007 V N 2.252 122.181 119.914 0.026 0.000 2.585 2007 V HA 0.073 4.194 4.120 0.000 0.000 0.296 2007 V C -0.262 175.849 176.094 0.029 0.000 1.035 2007 V CA 0.157 62.477 62.300 0.032 0.000 1.084 2007 V CB 0.691 32.531 31.823 0.029 0.000 0.953 2007 V HN 0.571 nan 8.190 nan 0.000 0.483 2008 Q N 3.127 122.947 119.800 0.033 0.000 2.423 2008 Q HA 0.662 5.002 4.340 0.000 0.000 0.278 2008 Q C -1.202 174.819 176.000 0.034 0.000 1.097 2008 Q CA -0.662 55.158 55.803 0.028 0.000 0.809 2008 Q CB 2.651 31.403 28.738 0.022 0.000 1.391 2008 Q HN 0.488 nan 8.270 nan 0.000 0.428 2009 V N 0.241 120.173 119.914 0.030 0.000 2.540 2009 V HA 0.895 5.015 4.120 0.000 0.000 0.302 2009 V C 0.078 176.188 176.094 0.026 0.000 1.035 2009 V CA -0.611 61.710 62.300 0.034 0.000 0.873 2009 V CB 1.874 33.718 31.823 0.035 0.000 0.992 2009 V HN 0.839 nan 8.190 nan 0.000 0.428 2010 G N 3.185 112.000 108.800 0.025 0.000 2.642 2010 G HA2 0.869 4.829 3.960 0.000 0.000 0.293 2010 G HA3 0.869 4.829 3.960 0.000 0.000 0.293 2010 G C -1.326 173.583 174.900 0.014 0.000 1.341 2010 G CA -0.530 44.579 45.100 0.015 0.000 0.916 2010 G HN 0.892 nan 8.290 nan 0.000 0.474 2011 E N -1.412 118.798 120.200 0.017 0.000 2.401 2011 E HA 0.784 5.134 4.350 0.000 0.000 0.280 2011 E C -0.890 175.734 176.600 0.040 0.000 1.039 2011 E CA -0.591 55.828 56.400 0.031 0.000 0.814 2011 E CB 1.473 31.218 29.700 0.074 0.000 1.275 2011 E HN 1.603 nan 8.360 nan 0.000 0.448 2012 A N 0.880 123.743 122.820 0.073 0.000 2.599 2012 A HA 0.672 4.993 4.320 0.000 0.000 0.294 2012 A C -2.157 175.491 177.584 0.107 0.000 1.055 2012 A CA -0.720 51.349 52.037 0.054 0.000 0.683 2012 A CB 1.449 20.455 19.000 0.010 0.000 1.278 2012 A HN 0.863 nan 8.150 nan 0.000 0.412 2013 L N 1.723 122.961 121.223 0.024 0.000 2.372 2013 L HA 0.795 5.135 4.340 0.000 0.000 0.274 2013 L C -1.481 175.351 176.870 -0.062 0.000 0.988 2013 L CA -0.317 54.510 54.840 -0.022 0.000 0.833 2013 L CB 1.734 43.715 42.059 -0.129 0.000 1.236 2013 L HN 0.601 nan 8.230 nan 0.000 0.410 2014 V N 4.771 124.641 119.914 -0.073 0.000 2.760 2014 V HA 1.013 5.133 4.120 0.000 0.000 0.309 2014 V C 0.357 176.226 176.094 -0.374 0.000 1.077 2014 V CA 0.110 62.318 62.300 -0.153 0.000 0.910 2014 V CB 1.098 32.884 31.823 -0.062 0.000 1.008 2014 V HN 1.136 nan 8.190 nan 0.000 0.424 2015 G N 4.101 112.534 108.800 -0.613 0.000 2.422 2015 G HA2 0.303 4.263 3.960 0.000 0.000 0.607 2015 G HA3 0.303 4.263 3.960 0.000 0.000 0.607 2015 G C -1.577 172.971 174.900 -0.587 0.000 1.270 2015 G CA 0.007 44.341 45.100 -1.276 0.000 0.992 2015 G HN 1.235 nan 8.290 nan 0.000 0.499 2016 D N -1.669 118.478 120.400 -0.421 0.000 2.664 2016 D HA 0.809 5.449 4.640 0.000 0.000 0.292 2016 D C 0.953 177.244 176.300 -0.015 0.000 1.214 2016 D CA 0.935 54.849 54.000 -0.143 0.000 0.932 2016 D CB 0.754 41.499 40.800 -0.091 0.000 1.420 2016 D HN 2.292 nan 8.370 nan 0.000 0.471 2017 G N -0.001 108.777 108.800 -0.037 0.000 2.601 2017 G HA2 -0.319 3.641 3.960 0.000 0.000 0.261 2017 G HA3 -0.319 3.641 3.960 0.000 0.000 0.261 2017 G C 0.444 175.304 174.900 -0.066 0.000 1.289 2017 G CA 0.316 45.395 45.100 -0.035 0.000 0.920 2017 G HN 0.629 nan 8.290 nan 0.000 0.571 2018 N N 0.820 119.478 118.700 -0.070 0.000 2.494 2018 N HA 0.011 4.752 4.740 0.000 0.000 0.182 2018 N C 1.733 177.257 175.510 0.023 0.000 1.076 2018 N CA 1.446 54.429 53.050 -0.111 0.000 0.908 2018 N CB 0.046 38.446 38.487 -0.145 0.000 0.967 2018 N HN 0.611 nan 8.380 nan 0.000 0.449 2019 E N 0.172 120.437 120.200 0.108 0.000 2.479 2019 E HA 0.063 4.413 4.350 0.000 0.000 0.193 2019 E C 0.230 177.035 176.600 0.341 0.000 1.049 2019 E CA -0.216 56.310 56.400 0.209 0.000 0.870 2019 E CB 0.323 30.128 29.700 0.174 0.000 0.944 2019 E HN -0.045 nan 8.360 nan 0.000 0.492 2020 V N 1.250 121.296 119.914 0.220 0.000 2.752 2020 V HA 0.117 4.238 4.120 0.000 0.000 0.306 2020 V C -0.093 176.118 176.094 0.195 0.000 1.099 2020 V CA 0.282 62.648 62.300 0.110 0.000 1.240 2020 V CB 0.346 32.161 31.823 -0.014 0.000 0.887 2020 V HN 0.240 nan 8.190 nan 0.000 0.499 2021 A N 5.869 128.773 122.820 0.140 0.000 2.303 2021 A HA 0.640 4.960 4.320 0.000 0.000 0.320 2021 A C -0.780 176.882 177.584 0.130 0.000 1.192 2021 A CA -0.529 51.606 52.037 0.163 0.000 0.821 2021 A CB 0.803 19.913 19.000 0.183 0.000 1.188 2021 A HN 1.142 nan 8.150 nan 0.000 0.492 2022 H N 2.877 121.944 119.070 -0.004 0.000 2.466 2022 H HA 0.675 5.231 4.556 0.000 0.000 0.338 2022 H C -1.211 174.102 175.328 -0.024 0.000 1.091 2022 H CA -1.184 54.824 56.048 -0.066 0.000 1.207 2022 H CB 0.671 30.309 29.762 -0.206 0.000 1.466 2022 H HN 0.418 nan 8.280 nan 0.000 0.493 2023 I N 4.334 124.836 120.570 -0.113 0.000 2.545 2023 I HA 0.235 4.405 4.170 0.000 0.000 0.292 2023 I C -0.642 175.315 176.117 -0.267 0.000 1.040 2023 I CA -0.687 60.486 61.300 -0.213 0.000 1.068 2023 I CB 1.980 39.924 38.000 -0.093 0.000 1.251 2023 I HN 0.624 nan 8.210 nan 0.000 0.424 2024 D N 5.973 126.215 120.400 -0.264 0.000 2.362 2024 D HA 0.694 5.334 4.640 0.000 0.000 0.247 2024 D C -0.848 175.416 176.300 -0.061 0.000 1.050 2024 D CA -0.172 53.749 54.000 -0.132 0.000 0.839 2024 D CB 3.064 43.811 40.800 -0.088 0.000 1.283 2024 D HN 0.352 nan 8.370 nan 0.000 0.477 2025 L N 1.806 123.031 121.223 0.003 0.000 2.472 2025 L HA 0.582 4.922 4.340 0.000 0.000 0.260 2025 L C -1.719 175.192 176.870 0.070 0.000 0.963 2025 L CA -0.554 54.307 54.840 0.036 0.000 0.829 2025 L CB 2.021 44.081 42.059 0.003 0.000 1.348 2025 L HN 0.334 nan 8.230 nan 0.000 0.408 2026 I N 4.951 125.585 120.570 0.107 0.000 2.545 2026 I HA 0.545 4.715 4.170 0.000 0.000 0.292 2026 I C -1.032 175.149 176.117 0.108 0.000 1.040 2026 I CA -0.591 60.770 61.300 0.102 0.000 1.068 2026 I CB 2.279 40.350 38.000 0.118 0.000 1.251 2026 I HN 0.520 nan 8.210 nan 0.000 0.424 2027 I N 4.063 124.683 120.570 0.083 0.000 2.686 2027 I HA 0.867 5.037 4.170 0.000 0.000 0.295 2027 I C -0.815 175.348 176.117 0.076 0.000 1.114 2027 I CA -0.050 61.300 61.300 0.084 0.000 1.038 2027 I CB 2.187 40.218 38.000 0.052 0.000 1.238 2027 I HN 0.687 nan 8.210 nan 0.000 0.420 2028 G N 6.125 114.983 108.800 0.096 0.000 2.601 2028 G HA2 0.507 4.467 3.960 0.000 0.000 0.291 2028 G HA3 0.507 4.467 3.960 0.000 0.000 0.291 2028 G C -3.424 171.552 174.900 0.126 0.000 1.456 2028 G CA -0.801 44.352 45.100 0.088 0.000 0.804 2028 G HN 0.368 nan 8.290 nan 0.000 0.499 2029 P HA 0.352 nan 4.420 nan 0.000 0.279 2029 P C -0.315 177.090 177.300 0.175 0.000 1.276 2029 P CA -0.547 62.613 63.100 0.100 0.000 0.801 2029 P CB 1.256 32.983 31.700 0.046 0.000 1.127 2030 R N -0.579 120.029 120.500 0.180 0.000 2.698 2030 R HA 0.300 4.640 4.340 0.000 0.000 0.266 2030 R C 1.340 177.689 176.300 0.081 0.000 1.026 2030 R CA 1.076 57.296 56.100 0.200 0.000 1.102 2030 R CB -0.828 29.555 30.300 0.140 0.000 0.978 2030 R HN 0.904 nan 8.270 nan 0.000 0.436 2031 G N 0.642 109.464 108.800 0.038 0.000 2.179 2031 G HA2 -0.326 3.634 3.960 0.000 0.000 0.260 2031 G HA3 -0.326 3.634 3.960 0.000 0.000 0.260 2031 G C 0.108 175.009 174.900 0.001 0.000 0.977 2031 G CA 0.443 45.550 45.100 0.012 0.000 0.641 2031 G HN 0.755 nan 8.290 nan 0.000 0.533 2032 S N -0.681 115.020 115.700 0.002 0.000 2.718 2032 S HA 0.773 5.243 4.470 0.000 0.000 0.300 2032 S C -1.370 173.214 174.600 -0.027 0.000 1.117 2032 S CA -0.875 57.325 58.200 -0.001 0.000 1.002 2032 S CB 2.700 65.914 63.200 0.023 0.000 1.092 2032 S HN -0.106 nan 8.310 nan 0.000 0.542 2033 P HA 0.071 nan 4.420 nan 0.000 0.225 2033 P C 1.216 178.502 177.300 -0.024 0.000 1.148 2033 P CA 1.307 64.393 63.100 -0.023 0.000 0.779 2033 P CB -0.168 31.527 31.700 -0.009 0.000 0.780 2034 A N -0.195 122.620 122.820 -0.008 0.000 1.929 2034 A HA -0.201 4.119 4.320 0.000 0.000 0.216 2034 A C 2.307 179.842 177.584 -0.083 0.000 1.176 2034 A CA 1.476 53.525 52.037 0.020 0.000 0.628 2034 A CB -1.027 18.024 19.000 0.086 0.000 0.816 2034 A HN 0.190 nan 8.150 nan 0.000 0.444 2035 E N -0.469 119.578 120.200 -0.255 0.000 2.047 2035 E HA -0.179 4.172 4.350 0.000 0.000 0.191 2035 E C 2.090 178.482 176.600 -0.346 0.000 0.987 2035 E CA 1.738 57.710 56.400 -0.714 0.000 0.799 2035 E CB -0.214 29.094 29.700 -0.655 0.000 0.752 2035 E HN 0.621 nan 8.360 nan 0.000 0.449 2036 T N -1.167 113.285 114.554 -0.170 0.000 2.904 2036 T HA 0.044 4.395 4.350 0.000 0.000 0.267 2036 T C 1.850 176.519 174.700 -0.052 0.000 1.059 2036 T CA 1.202 63.247 62.100 -0.092 0.000 1.137 2036 T CB -0.176 68.653 68.868 -0.065 0.000 0.879 2036 T HN 0.221 nan 8.240 nan 0.000 0.467 2037 A N 0.215 123.012 122.820 -0.039 0.000 1.969 2037 A HA 0.146 4.466 4.320 0.000 0.000 0.218 2037 A C 2.024 179.604 177.584 -0.006 0.000 1.169 2037 A CA 1.226 53.242 52.037 -0.036 0.000 0.635 2037 A CB -1.083 17.898 19.000 -0.031 0.000 0.810 2037 A HN 0.650 nan 8.150 nan 0.000 0.445 2038 F N 0.370 120.242 119.950 -0.131 0.000 2.075 2038 F HA -0.250 4.277 4.527 0.000 0.000 0.297 2038 F C 2.440 178.194 175.800 -0.076 0.000 1.113 2038 F CA 2.037 59.987 58.000 -0.082 0.000 1.218 2038 F CB -0.474 38.462 39.000 -0.108 0.000 0.984 2038 F HN 0.292 nan 8.300 nan 0.000 0.472 2039 C N 1.014 120.418 119.300 0.174 0.000 2.429 2039 C HA -0.169 4.291 4.460 0.000 0.000 0.277 2039 C C 2.583 177.552 174.990 -0.035 0.000 1.262 2039 C CA 1.229 60.294 59.018 0.078 0.000 1.733 2039 C CB -1.466 26.312 27.740 0.063 0.000 2.010 2039 C HN 0.556 nan 8.230 nan 0.000 0.483 2040 N N 0.931 119.601 118.700 -0.050 0.000 2.142 2040 N HA -0.074 4.666 4.740 0.000 0.000 0.186 2040 N C 1.940 177.385 175.510 -0.109 0.000 1.023 2040 N CA 1.745 54.752 53.050 -0.071 0.000 0.852 2040 N CB -0.713 37.732 38.487 -0.071 0.000 0.998 2040 N HN 0.627 nan 8.380 nan 0.000 0.424 2041 G N 1.019 109.725 108.800 -0.156 0.000 2.443 2041 G HA2 -0.157 3.803 3.960 0.000 0.000 0.219 2041 G HA3 -0.157 3.803 3.960 0.000 0.000 0.219 2041 G C 1.596 176.383 174.900 -0.188 0.000 1.131 2041 G CA 0.220 45.194 45.100 -0.209 0.000 0.775 2041 G HN 0.216 nan 8.290 nan 0.000 0.547 2042 L N 0.699 121.790 121.223 -0.220 0.000 2.109 2042 L HA 0.089 4.429 4.340 0.000 0.000 0.207 2042 L C 2.786 179.605 176.870 -0.085 0.000 1.086 2042 L CA 1.268 55.998 54.840 -0.183 0.000 0.760 2042 L CB -0.249 41.678 42.059 -0.220 0.000 0.910 2042 L HN 0.063 nan 8.230 nan 0.000 0.437 2043 V N -0.557 119.315 119.914 -0.070 0.000 2.488 2043 V HA -0.162 3.959 4.120 0.000 0.000 0.246 2043 V C 1.211 177.288 176.094 -0.029 0.000 1.046 2043 V CA 1.280 63.558 62.300 -0.036 0.000 1.053 2043 V CB -0.789 31.017 31.823 -0.029 0.000 0.679 2043 V HN 0.538 nan 8.190 nan 0.000 0.458 2044 N N 1.603 120.276 118.700 -0.045 0.000 2.521 2044 N HA 0.148 4.888 4.740 0.000 0.000 0.236 2044 N C -0.760 174.740 175.510 -0.017 0.000 1.067 2044 N CA -0.229 52.801 53.050 -0.034 0.000 0.939 2044 N CB 0.159 38.613 38.487 -0.055 0.000 1.201 2044 N HN 0.307 nan 8.380 nan 0.000 0.511 2045 N N 2.089 120.798 118.700 0.015 0.000 2.328 2045 N HA 0.515 5.256 4.740 0.000 0.000 0.299 2045 N C -1.103 174.452 175.510 0.074 0.000 1.179 2045 N CA -0.357 52.726 53.050 0.054 0.000 0.793 2045 N CB 1.640 40.167 38.487 0.066 0.000 1.366 2045 N HN 0.399 nan 8.380 nan 0.000 0.493 2046 K N -0.813 119.663 120.400 0.126 0.000 2.399 2046 K HA 0.344 4.665 4.320 0.000 0.000 0.260 2046 K C -0.672 176.053 176.600 0.208 0.000 1.049 2046 K CA -0.697 55.682 56.287 0.153 0.000 0.890 2046 K CB 0.536 33.124 32.500 0.148 0.000 1.430 2046 K HN 0.467 nan 8.250 nan 0.000 0.459 2047 H N 0.132 119.274 119.070 0.120 0.000 2.848 2047 H HA 0.140 4.696 4.556 0.000 0.000 0.341 2047 H C 0.835 176.254 175.328 0.150 0.000 1.060 2047 H CA 2.078 58.185 56.048 0.099 0.000 1.444 2047 H CB 0.473 30.278 29.762 0.071 0.000 1.446 2047 H HN 0.760 nan 8.280 nan 0.000 0.583 2048 G N 4.240 112.815 108.800 -0.376 0.000 2.220 2048 G HA2 -0.305 3.655 3.960 0.000 0.000 0.269 2048 G HA3 -0.305 3.655 3.960 0.000 0.000 0.269 2048 G C -0.091 174.477 174.900 -0.553 0.000 0.977 2048 G CA 0.571 45.412 45.100 -0.432 0.000 0.634 2048 G HN 0.548 nan 8.290 nan 0.000 0.539 2049 F N 1.015 120.935 119.950 -0.049 0.000 2.577 2049 F HA 0.642 5.169 4.527 0.001 0.000 0.344 2049 F C 0.395 176.203 175.800 0.013 0.000 1.145 2049 F CA -0.247 57.747 58.000 -0.010 0.000 0.996 2049 F CB 2.202 41.203 39.000 0.002 0.000 1.248 2049 F HN 0.069 nan 8.300 nan 0.000 0.447 2050 T N 1.615 116.229 114.554 0.101 0.000 2.938 2050 T HA 0.810 5.160 4.350 0.000 0.000 0.285 2050 T C -0.619 174.153 174.700 0.120 0.000 1.028 2050 T CA -0.446 61.718 62.100 0.108 0.000 1.005 2050 T CB 1.264 70.201 68.868 0.115 0.000 1.157 2050 T HN 0.620 nan 8.240 nan 0.000 0.550 2051 S N 1.535 117.297 115.700 0.104 0.000 2.541 2051 S HA 0.790 5.261 4.470 0.000 0.000 0.271 2051 S C -1.524 173.122 174.600 0.077 0.000 1.133 2051 S CA -0.912 57.345 58.200 0.095 0.000 0.876 2051 S CB 1.294 64.520 63.200 0.043 0.000 1.105 2051 S HN 0.903 nan 8.310 nan 0.000 0.470 2052 L N -0.741 120.518 121.223 0.061 0.000 2.465 2052 L HA 0.691 5.031 4.340 0.000 0.000 0.257 2052 L C -1.410 175.491 176.870 0.053 0.000 0.988 2052 L CA -1.101 53.790 54.840 0.085 0.000 0.827 2052 L CB 1.140 43.299 42.059 0.167 0.000 1.397 2052 L HN 0.729 nan 8.230 nan 0.000 0.410 2053 L N 2.791 124.055 121.223 0.068 0.000 2.325 2053 L HA 0.638 4.979 4.340 0.000 0.000 0.284 2053 L C 0.837 177.777 176.870 0.116 0.000 1.089 2053 L CA -0.430 54.470 54.840 0.100 0.000 0.836 2053 L CB 1.038 43.172 42.059 0.126 0.000 1.184 2053 L HN 0.954 nan 8.230 nan 0.000 0.444 2054 A N 4.498 127.387 122.820 0.114 0.000 2.477 2054 A HA 0.439 4.760 4.320 0.000 0.000 0.246 2054 A C -0.016 177.627 177.584 0.098 0.000 1.078 2054 A CA -0.266 51.829 52.037 0.096 0.000 0.770 2054 A CB 0.413 19.457 19.000 0.073 0.000 1.011 2054 A HN 0.598 nan 8.150 nan 0.000 0.494 2055 V N 1.550 121.526 119.914 0.103 0.000 2.864 2055 V HA 0.519 4.639 4.120 0.000 0.000 0.314 2055 V C 0.622 176.784 176.094 0.113 0.000 1.073 2055 V CA -0.753 61.607 62.300 0.100 0.000 0.956 2055 V CB 1.528 33.411 31.823 0.101 0.000 1.023 2055 V HN 0.725 nan 8.190 nan 0.000 0.435 2056 I N 1.916 122.544 120.570 0.098 0.000 2.500 2056 I HA 0.408 4.578 4.170 0.000 0.000 0.252 2056 I C 1.048 177.289 176.117 0.208 0.000 1.142 2056 I CA 1.742 63.110 61.300 0.114 0.000 1.451 2056 I CB -0.115 37.926 38.000 0.068 0.000 1.093 2056 I HN 1.046 nan 8.210 nan 0.000 0.430 2057 A N -0.355 122.547 122.820 0.137 0.000 2.566 2057 A HA 0.584 4.904 4.320 0.000 0.000 0.290 2057 A C -2.723 174.905 177.584 0.073 0.000 1.071 2057 A CA -0.854 51.245 52.037 0.103 0.000 0.658 2057 A CB 0.336 19.384 19.000 0.080 0.000 1.285 2057 A HN -0.180 nan 8.150 nan 0.000 0.427 2058 P HA 0.123 nan 4.420 nan 0.000 0.262 2058 P C -0.011 177.313 177.300 0.040 0.000 1.182 2058 P CA 0.842 63.967 63.100 0.042 0.000 0.761 2058 P CB 0.119 31.835 31.700 0.026 0.000 0.795 2059 N N 0.123 118.848 118.700 0.042 0.000 2.741 2059 N HA -0.209 4.531 4.740 0.000 0.000 0.251 2059 N C -0.519 175.017 175.510 0.042 0.000 1.112 2059 N CA 0.718 53.791 53.050 0.039 0.000 0.750 2059 N CB -1.054 37.451 38.487 0.029 0.000 1.119 2059 N HN 0.281 nan 8.380 nan 0.000 0.561 2060 L N 0.800 122.054 121.223 0.051 0.000 2.481 2060 L HA 0.419 4.759 4.340 0.000 0.000 0.255 2060 L C -2.377 174.529 176.870 0.059 0.000 1.192 2060 L CA -1.440 53.430 54.840 0.050 0.000 0.924 2060 L CB 1.390 43.479 42.059 0.050 0.000 1.179 2060 L HN -0.169 nan 8.230 nan 0.000 0.491 2061 P HA 0.162 nan 4.420 nan 0.000 0.275 2061 P C -0.111 177.221 177.300 0.053 0.000 1.227 2061 P CA -0.332 62.809 63.100 0.067 0.000 0.781 2061 P CB 0.795 32.540 31.700 0.075 0.000 0.906 2062 C N 2.142 121.474 119.300 0.054 0.000 2.649 2062 C HA 0.602 5.062 4.460 0.000 0.000 0.377 2062 C C 0.265 175.271 174.990 0.026 0.000 1.321 2062 C CA -0.322 58.717 59.018 0.035 0.000 2.368 2062 C CB -0.885 26.873 27.740 0.031 0.000 2.597 2062 C HN 0.455 nan 8.230 nan 0.000 0.678 2063 K N 2.253 122.655 120.400 0.004 0.000 2.482 2063 K HA 0.623 4.944 4.320 0.000 0.000 0.251 2063 K C -2.633 173.946 176.600 -0.034 0.000 0.936 2063 K CA -1.776 54.497 56.287 -0.024 0.000 0.791 2063 K CB 1.788 34.271 32.500 -0.028 0.000 1.213 2063 K HN 0.588 nan 8.250 nan 0.000 0.428 2064 P HA -0.052 nan 4.420 nan 0.000 0.268 2064 P C -0.710 176.545 177.300 -0.074 0.000 1.208 2064 P CA -0.124 62.910 63.100 -0.111 0.000 0.777 2064 P CB 0.429 32.049 31.700 -0.132 0.000 0.875 2065 N N 1.198 119.809 118.700 -0.148 0.000 2.294 2065 N HA 0.012 4.753 4.740 0.000 0.000 0.263 2065 N C -0.051 175.562 175.510 0.172 0.000 1.281 2065 N CA 1.007 54.045 53.050 -0.021 0.000 0.846 2065 N CB -0.308 38.025 38.487 -0.256 0.000 1.061 2065 N HN 0.360 nan 8.380 nan 0.000 0.478 2066 T N 2.688 117.443 114.554 0.334 0.000 2.840 2066 T HA 0.326 4.676 4.350 0.000 0.000 0.287 2066 T C -0.185 174.734 174.700 0.365 0.000 0.991 2066 T CA -0.570 61.741 62.100 0.352 0.000 0.964 2066 T CB 1.410 70.377 68.868 0.166 0.000 0.954 2066 T HN 0.228 nan 8.240 nan 0.000 0.438 2067 L N 4.584 126.018 121.223 0.352 0.000 2.265 2067 L HA 0.652 4.992 4.340 0.000 0.000 0.289 2067 L C -0.378 176.607 176.870 0.191 0.000 1.033 2067 L CA -0.409 54.484 54.840 0.088 0.000 0.814 2067 L CB 0.878 42.823 42.059 -0.189 0.000 1.203 2067 L HN 0.689 nan 8.230 nan 0.000 0.423 2068 M N 6.174 125.843 119.600 0.115 0.000 2.300 2068 M HA 0.578 5.059 4.480 0.000 0.000 0.348 2068 M C -1.560 174.794 176.300 0.090 0.000 1.151 2068 M CA -0.590 54.725 55.300 0.025 0.000 1.046 2068 M CB 0.980 33.554 32.600 -0.043 0.000 1.647 2068 M HN 0.625 nan 8.290 nan 0.000 0.451 2069 F N 2.750 122.667 119.950 -0.055 0.000 2.631 2069 F HA 0.578 5.105 4.527 0.000 0.000 0.308 2069 F C -1.098 174.674 175.800 -0.046 0.000 1.097 2069 F CA -1.256 56.714 58.000 -0.050 0.000 0.952 2069 F CB 0.787 39.779 39.000 -0.014 0.000 1.307 2069 F HN 0.604 nan 8.300 nan 0.000 0.450 2070 N N 1.212 119.946 118.700 0.056 0.000 2.508 2070 N HA 0.288 5.028 4.740 0.000 0.000 0.285 2070 N C -0.499 175.098 175.510 0.145 0.000 1.144 2070 N CA -0.623 52.393 53.050 -0.057 0.000 0.978 2070 N CB 2.314 40.688 38.487 -0.189 0.000 1.180 2070 N HN 0.831 nan 8.380 nan 0.000 0.484 2071 K N -0.061 120.359 120.400 0.034 0.000 2.380 2071 K HA 0.308 4.628 4.320 0.000 0.000 0.198 2071 K C -0.587 176.016 176.600 0.005 0.000 1.070 2071 K CA 0.050 56.436 56.287 0.166 0.000 1.040 2071 K CB 0.568 33.153 32.500 0.141 0.000 0.903 2071 K HN 0.436 nan 8.250 nan 0.000 0.549 2072 V N 1.223 120.955 119.914 -0.303 0.000 2.417 2072 V HA 0.198 4.319 4.120 0.000 0.000 0.291 2072 V C -0.007 175.799 176.094 -0.480 0.000 1.024 2072 V CA -0.946 61.085 62.300 -0.448 0.000 0.861 2072 V CB 1.511 32.929 31.823 -0.675 0.000 0.985 2072 V HN 0.104 nan 8.190 nan 0.000 0.436 2073 T N 6.059 120.319 114.554 -0.490 0.000 2.933 2073 T HA 0.179 4.529 4.350 0.000 0.000 0.306 2073 T C -0.105 174.321 174.700 -0.457 0.000 1.045 2073 T CA 0.364 62.016 62.100 -0.747 0.000 1.143 2073 T CB -0.268 68.404 68.868 -0.328 0.000 1.003 2073 T HN 0.420 nan 8.240 nan 0.000 0.540 2074 I N 6.242 126.523 120.570 -0.483 0.000 2.306 2074 I HA 0.252 4.422 4.170 0.000 0.000 0.288 2074 I C 0.888 176.855 176.117 -0.249 0.000 1.036 2074 I CA -0.534 60.598 61.300 -0.281 0.000 1.221 2074 I CB 1.020 38.876 38.000 -0.239 0.000 1.385 2074 I HN 0.640 nan 8.210 nan 0.000 0.472 2075 N N 4.245 122.841 118.700 -0.172 0.000 2.322 2075 N HA 0.051 4.791 4.740 0.000 0.000 0.181 2075 N C -0.391 175.064 175.510 -0.092 0.000 1.088 2075 N CA 0.224 53.188 53.050 -0.143 0.000 0.885 2075 N CB 0.334 38.746 38.487 -0.125 0.000 1.013 2075 N HN 0.701 nan 8.380 nan 0.000 0.472 2076 D N -2.268 118.090 120.400 -0.070 0.000 2.626 2076 D HA 0.519 5.159 4.640 0.000 0.000 0.278 2076 D C 0.443 176.738 176.300 -0.008 0.000 1.211 2076 D CA -0.787 53.192 54.000 -0.035 0.000 0.903 2076 D CB 0.564 41.341 40.800 -0.039 0.000 1.408 2076 D HN -0.137 nan 8.370 nan 0.000 0.454 2077 A N -0.161 122.661 122.820 0.004 0.000 1.972 2077 A HA -0.166 4.154 4.320 0.000 0.000 0.219 2077 A C 2.063 179.670 177.584 0.038 0.000 1.169 2077 A CA 1.788 53.837 52.037 0.020 0.000 0.635 2077 A CB -0.747 18.259 19.000 0.011 0.000 0.810 2077 A HN 0.576 nan 8.150 nan 0.000 0.446 2078 R N -0.446 120.078 120.500 0.040 0.000 2.075 2078 R HA -0.151 4.189 4.340 0.000 0.000 0.232 2078 R C 2.253 178.595 176.300 0.069 0.000 1.126 2078 R CA 1.745 57.880 56.100 0.059 0.000 0.963 2078 R CB -0.298 30.046 30.300 0.074 0.000 0.858 2078 R HN 0.679 nan 8.270 nan 0.000 0.435 2079 Q N -0.351 119.486 119.800 0.063 0.000 2.119 2079 Q HA -0.086 4.255 4.340 0.000 0.000 0.201 2079 Q C 2.137 178.162 176.000 0.041 0.000 0.972 2079 Q CA 1.419 57.252 55.803 0.051 0.000 0.847 2079 Q CB -0.049 28.702 28.738 0.022 0.000 0.903 2079 Q HN 0.432 nan 8.270 nan 0.000 0.433 2080 A N 0.441 123.304 122.820 0.071 0.000 1.902 2080 A HA -0.150 4.171 4.320 0.000 0.000 0.217 2080 A C 2.328 180.070 177.584 0.263 0.000 1.181 2080 A CA 1.364 53.509 52.037 0.181 0.000 0.623 2080 A CB -0.740 18.380 19.000 0.201 0.000 0.818 2080 A HN 0.212 nan 8.150 nan 0.000 0.443 2081 V N -0.016 119.995 119.914 0.162 0.000 2.343 2081 V HA -0.336 3.784 4.120 0.000 0.000 0.247 2081 V C 2.641 178.805 176.094 0.116 0.000 1.051 2081 V CA 2.320 64.707 62.300 0.145 0.000 1.036 2081 V CB -0.934 30.937 31.823 0.080 0.000 0.654 2081 V HN 0.656 nan 8.190 nan 0.000 0.451 2082 Q N -1.097 118.746 119.800 0.073 0.000 2.084 2082 Q HA -0.256 4.084 4.340 0.000 0.000 0.202 2082 Q C 2.218 178.221 176.000 0.005 0.000 0.978 2082 Q CA 2.072 57.899 55.803 0.040 0.000 0.844 2082 Q CB -0.305 28.452 28.738 0.032 0.000 0.898 2082 Q HN 0.607 nan 8.270 nan 0.000 0.426 2083 M N -0.184 119.389 119.600 -0.045 0.000 2.086 2083 M HA -0.127 4.353 4.480 0.000 0.000 0.261 2083 M C 1.234 177.380 176.300 -0.256 0.000 1.067 2083 M CA 1.774 56.950 55.300 -0.208 0.000 1.116 2083 M CB -0.110 32.258 32.600 -0.386 0.000 1.348 2083 M HN 0.116 nan 8.290 nan 0.000 0.407 2084 F N -0.423 119.529 119.950 0.004 0.000 2.615 2084 F HA 0.239 4.767 4.527 0.000 0.000 0.297 2084 F C 1.960 177.776 175.800 0.026 0.000 1.124 2084 F CA 0.602 58.611 58.000 0.014 0.000 1.451 2084 F CB -0.837 38.168 39.000 0.007 0.000 1.103 2084 F HN 0.294 nan 8.300 nan 0.000 0.569 2085 G N 0.815 109.710 108.800 0.158 0.000 2.756 2085 G HA2 0.014 3.974 3.960 0.000 0.000 0.203 2085 G HA3 0.014 3.974 3.960 0.000 0.000 0.203 2085 G C -0.997 173.956 174.900 0.089 0.000 2.015 2085 G CA 0.202 45.365 45.100 0.105 0.000 0.835 2085 G HN -0.003 nan 8.290 nan 0.000 0.648 2086 P HA -0.076 nan 4.420 nan 0.000 0.215 2086 P C 1.936 179.284 177.300 0.080 0.000 1.153 2086 P CA 2.339 65.481 63.100 0.070 0.000 0.853 2086 P CB -0.133 31.585 31.700 0.031 0.000 0.788 2087 A N 0.273 123.117 122.820 0.041 0.000 1.873 2087 A HA -0.221 4.099 4.320 0.000 0.000 0.215 2087 A C 2.565 180.162 177.584 0.023 0.000 1.186 2087 A CA 1.854 53.903 52.037 0.019 0.000 0.616 2087 A CB -1.641 17.342 19.000 -0.029 0.000 0.823 2087 A HN 0.219 nan 8.150 nan 0.000 0.442 2088 Q N -1.329 118.481 119.800 0.017 0.000 2.096 2088 Q HA -0.314 4.027 4.340 0.000 0.000 0.204 2088 Q C 2.008 178.063 176.000 0.091 0.000 0.982 2088 Q CA 2.242 58.066 55.803 0.036 0.000 0.850 2088 Q CB -0.292 28.485 28.738 0.064 0.000 0.901 2088 Q HN 0.828 nan 8.270 nan 0.000 0.422 2089 H N -0.790 118.302 119.070 0.037 0.000 2.353 2089 H HA -0.037 4.520 4.556 0.000 0.000 0.300 2089 H C 1.772 177.144 175.328 0.072 0.000 1.090 2089 H CA 1.997 58.073 56.048 0.046 0.000 1.327 2089 H CB -0.534 29.245 29.762 0.028 0.000 1.383 2089 H HN 0.406 nan 8.280 nan 0.000 0.508 2090 G N -0.387 108.454 108.800 0.069 0.000 2.421 2090 G HA2 -0.222 3.739 3.960 0.000 0.000 0.216 2090 G HA3 -0.222 3.739 3.960 0.000 0.000 0.216 2090 G C 1.893 176.859 174.900 0.110 0.000 1.171 2090 G CA 1.124 46.291 45.100 0.112 0.000 0.775 2090 G HN 0.374 nan 8.290 nan 0.000 0.543 2091 V N 1.511 121.450 119.914 0.041 0.000 2.295 2091 V HA -0.138 3.983 4.120 0.000 0.000 0.246 2091 V C 3.337 179.431 176.094 0.000 0.000 1.049 2091 V CA 2.134 64.436 62.300 0.004 0.000 1.024 2091 V CB -0.823 30.989 31.823 -0.018 0.000 0.648 2091 V HN 0.480 nan 8.190 nan 0.000 0.447 2092 A N -0.876 121.940 122.820 -0.007 0.000 1.902 2092 A HA -0.214 4.107 4.320 0.000 0.000 0.217 2092 A C 2.243 179.812 177.584 -0.026 0.000 1.181 2092 A CA 2.072 54.101 52.037 -0.012 0.000 0.623 2092 A CB -0.460 18.538 19.000 -0.004 0.000 0.818 2092 A HN 0.485 nan 8.150 nan 0.000 0.443 2093 M N -0.655 118.908 119.600 -0.063 0.000 2.117 2093 M HA -0.158 4.323 4.480 0.000 0.000 0.262 2093 M C 2.563 178.978 176.300 0.192 0.000 1.065 2093 M CA 1.377 56.689 55.300 0.020 0.000 1.114 2093 M CB -0.482 32.092 32.600 -0.045 0.000 1.361 2093 M HN 0.510 nan 8.290 nan 0.000 0.408 2094 A N -0.090 122.814 122.820 0.140 0.000 1.902 2094 A HA -0.116 4.205 4.320 0.000 0.000 0.217 2094 A C 2.215 179.745 177.584 -0.090 0.000 1.181 2094 A CA 1.702 53.631 52.037 -0.179 0.000 0.623 2094 A CB -0.972 17.823 19.000 -0.342 0.000 0.818 2094 A HN 0.307 nan 8.150 nan 0.000 0.443 2095 V N -0.544 119.347 119.914 -0.038 0.000 2.307 2095 V HA -0.256 3.864 4.120 0.000 0.000 0.245 2095 V C 2.737 178.826 176.094 -0.008 0.000 1.045 2095 V CA 2.318 64.603 62.300 -0.024 0.000 1.024 2095 V CB -0.720 31.102 31.823 -0.002 0.000 0.651 2095 V HN 0.607 nan 8.190 nan 0.000 0.449 2096 Q N 0.020 119.826 119.800 0.010 0.000 2.079 2096 Q HA -0.183 4.157 4.340 0.000 0.000 0.200 2096 Q C 1.875 177.891 176.000 0.027 0.000 0.974 2096 Q CA 1.783 57.596 55.803 0.016 0.000 0.840 2096 Q CB -0.424 28.326 28.738 0.020 0.000 0.898 2096 Q HN 0.617 nan 8.270 nan 0.000 0.430 2097 D N -0.620 119.814 120.400 0.057 0.000 2.144 2097 D HA -0.097 4.543 4.640 0.000 0.000 0.199 2097 D C 1.530 177.844 176.300 0.024 0.000 0.984 2097 D CA 1.258 55.302 54.000 0.072 0.000 0.834 2097 D CB -0.285 40.622 40.800 0.179 0.000 0.955 2097 D HN 0.345 nan 8.370 nan 0.000 0.465 2098 A N 0.432 123.245 122.820 -0.011 0.000 1.933 2098 A HA -0.147 4.173 4.320 0.000 0.000 0.218 2098 A C 2.472 180.049 177.584 -0.013 0.000 1.175 2098 A CA 1.178 53.199 52.037 -0.027 0.000 0.628 2098 A CB -0.650 18.323 19.000 -0.045 0.000 0.814 2098 A HN 0.158 nan 8.150 nan 0.000 0.444 2099 V N -0.320 119.589 119.914 -0.008 0.000 2.307 2099 V HA -0.208 3.912 4.120 0.000 0.000 0.245 2099 V C 3.047 179.141 176.094 -0.001 0.000 1.045 2099 V CA 1.852 64.147 62.300 -0.008 0.000 1.024 2099 V CB -1.176 30.642 31.823 -0.010 0.000 0.651 2099 V HN 0.607 nan 8.190 nan 0.000 0.449 2100 A N -0.165 122.660 122.820 0.008 0.000 1.933 2100 A HA -0.217 4.103 4.320 0.000 0.000 0.218 2100 A C 1.989 179.580 177.584 0.012 0.000 1.175 2100 A CA 1.698 53.742 52.037 0.012 0.000 0.628 2100 A CB -0.419 18.594 19.000 0.022 0.000 0.814 2100 A HN 0.657 nan 8.150 nan 0.000 0.444 2101 E N -1.190 119.018 120.200 0.013 0.000 2.494 2101 E HA 0.287 4.637 4.350 0.000 0.000 0.193 2101 E C 1.001 177.603 176.600 0.003 0.000 1.074 2101 E CA 0.200 56.607 56.400 0.011 0.000 0.867 2101 E CB -0.180 29.529 29.700 0.016 0.000 0.924 2101 E HN 0.721 nan 8.360 nan 0.000 0.502 2102 G N 1.332 110.132 108.800 -0.000 0.000 2.153 2102 G HA2 -0.311 3.649 3.960 0.000 0.000 0.252 2102 G HA3 -0.311 3.649 3.960 0.000 0.000 0.252 2102 G C 0.793 175.688 174.900 -0.007 0.000 0.994 2102 G CA 0.451 45.549 45.100 -0.003 0.000 0.698 2102 G HN 0.355 nan 8.290 nan 0.000 0.521 2103 I N -0.345 120.219 120.570 -0.010 0.000 2.333 2103 I HA 0.189 4.359 4.170 0.000 0.000 0.246 2103 I C 1.365 177.473 176.117 -0.015 0.000 1.106 2103 I CA 0.962 62.253 61.300 -0.014 0.000 1.411 2103 I CB 0.005 37.991 38.000 -0.022 0.000 1.082 2103 I HN 0.177 nan 8.210 nan 0.000 0.420 2104 I N 1.502 122.062 120.570 -0.016 0.000 2.378 2104 I HA 0.273 4.443 4.170 0.000 0.000 0.291 2104 I C -2.398 173.708 176.117 -0.017 0.000 0.992 2104 I CA -2.105 59.184 61.300 -0.018 0.000 1.154 2104 I CB 1.420 39.406 38.000 -0.023 0.000 1.315 2104 I HN -0.282 nan 8.210 nan 0.000 0.448 2105 P HA 0.015 nan 4.420 nan 0.000 0.263 2105 P C 0.447 177.734 177.300 -0.020 0.000 1.195 2105 P CA 0.109 63.199 63.100 -0.016 0.000 0.762 2105 P CB 1.008 32.698 31.700 -0.015 0.000 0.799 2106 A N 4.734 127.544 122.820 -0.017 0.000 1.917 2106 A HA -0.224 4.097 4.320 0.000 0.000 0.219 2106 A C 1.712 179.282 177.584 -0.023 0.000 1.182 2106 A CA 2.059 54.085 52.037 -0.019 0.000 0.633 2106 A CB -1.059 17.933 19.000 -0.013 0.000 0.819 2106 A HN 0.626 nan 8.150 nan 0.000 0.448 2107 D N -0.530 119.858 120.400 -0.021 0.000 2.378 2107 D HA -0.084 4.557 4.640 0.000 0.000 0.227 2107 D C 1.048 177.330 176.300 -0.030 0.000 1.012 2107 D CA 1.033 55.019 54.000 -0.023 0.000 0.905 2107 D CB -0.329 40.461 40.800 -0.017 0.000 0.895 2107 D HN 0.662 nan 8.370 nan 0.000 0.532 2108 E N -0.496 119.683 120.200 -0.035 0.000 2.511 2108 E HA 0.277 4.627 4.350 0.000 0.000 0.209 2108 E C 1.848 178.407 176.600 -0.069 0.000 0.986 2108 E CA 0.205 56.577 56.400 -0.046 0.000 0.974 2108 E CB 0.591 30.268 29.700 -0.037 0.000 1.030 2108 E HN 0.276 nan 8.360 nan 0.000 0.490 2109 A N 1.615 124.396 122.820 -0.064 0.000 2.024 2109 A HA -0.204 4.117 4.320 0.000 0.000 0.220 2109 A C 1.535 179.049 177.584 -0.117 0.000 1.164 2109 A CA 1.444 53.433 52.037 -0.079 0.000 0.643 2109 A CB -0.156 18.811 19.000 -0.055 0.000 0.806 2109 A HN 0.086 nan 8.150 nan 0.000 0.451 2110 D N -0.413 119.922 120.400 -0.109 0.000 2.340 2110 D HA 0.017 4.657 4.640 0.000 0.000 0.220 2110 D C -0.092 176.094 176.300 -0.190 0.000 1.039 2110 D CA 0.414 54.334 54.000 -0.134 0.000 0.866 2110 D CB 0.143 40.892 40.800 -0.085 0.000 0.913 2110 D HN 0.368 nan 8.370 nan 0.000 0.523 2111 D N 0.199 120.484 120.400 -0.191 0.000 2.535 2111 D HA 0.193 4.833 4.640 0.000 0.000 0.229 2111 D C 0.420 176.559 176.300 -0.269 0.000 1.238 2111 D CA -0.019 53.858 54.000 -0.206 0.000 0.824 2111 D CB 1.505 42.247 40.800 -0.097 0.000 1.045 2111 D HN 0.138 nan 8.370 nan 0.000 0.500 2112 L N -0.184 120.821 121.223 -0.363 0.000 2.303 2112 L HA 0.495 4.835 4.340 0.000 0.000 0.266 2112 L C -1.040 175.470 176.870 -0.600 0.000 1.011 2112 L CA -1.028 53.632 54.840 -0.301 0.000 0.818 2112 L CB 1.623 43.598 42.059 -0.139 0.000 1.326 2112 L HN -0.173 nan 8.230 nan 0.000 0.435 2113 Y N -0.050 120.168 120.300 -0.136 0.000 2.442 2113 Y HA 0.593 5.144 4.550 0.001 0.000 0.344 2113 Y C -0.481 175.416 175.900 -0.006 0.000 0.976 2113 Y CA -0.878 57.107 58.100 -0.191 0.000 1.040 2113 Y CB 2.227 40.510 38.460 -0.296 0.000 1.228 2113 Y HN 0.037 nan 8.280 nan 0.000 0.451 2114 V N 4.707 124.753 119.914 0.219 0.000 2.555 2114 V HA 0.509 4.629 4.120 0.000 0.000 0.302 2114 V C -0.835 175.451 176.094 0.321 0.000 1.038 2114 V CA -0.855 61.570 62.300 0.208 0.000 0.887 2114 V CB 1.868 33.765 31.823 0.124 0.000 0.991 2114 V HN 0.506 nan 8.190 nan 0.000 0.434 2115 L N 4.946 126.337 121.223 0.280 0.000 2.349 2115 L HA 0.652 4.993 4.340 0.000 0.000 0.278 2115 L C -0.569 176.465 176.870 0.275 0.000 0.996 2115 L CA -0.260 54.796 54.840 0.360 0.000 0.825 2115 L CB 2.016 44.295 42.059 0.366 0.000 1.243 2115 L HN 0.429 nan 8.230 nan 0.000 0.412 2116 V N 2.264 122.266 119.914 0.147 0.000 2.376 2116 V HA 0.631 4.751 4.120 0.000 0.000 0.287 2116 V C 0.497 176.143 176.094 -0.746 0.000 1.015 2116 V CA -0.675 61.531 62.300 -0.158 0.000 0.834 2116 V CB 1.516 33.273 31.823 -0.111 0.000 1.001 2116 V HN 0.799 nan 8.190 nan 0.000 0.428 2117 G N 3.760 112.017 108.800 -0.905 0.000 2.320 2117 G HA2 0.579 4.539 3.960 0.000 0.000 0.300 2117 G HA3 0.579 4.539 3.960 0.000 0.000 0.300 2117 G C -0.365 174.208 174.900 -0.545 0.000 1.126 2117 G CA -0.355 43.982 45.100 -1.272 0.000 0.896 2117 G HN 0.914 nan 8.290 nan 0.000 0.436 2118 V N 1.028 120.684 119.914 -0.429 0.000 2.667 2118 V HA 0.778 4.898 4.120 0.000 0.000 0.308 2118 V C -0.881 175.170 176.094 -0.071 0.000 1.048 2118 V CA -1.400 60.783 62.300 -0.195 0.000 0.928 2118 V CB 1.887 33.609 31.823 -0.167 0.000 1.004 2118 V HN 0.559 nan 8.190 nan 0.000 0.444 2119 F N 4.935 124.795 119.950 -0.150 0.000 2.453 2119 F HA 0.626 5.153 4.527 0.000 0.000 0.358 2119 F C -0.183 175.531 175.800 -0.143 0.000 1.129 2119 F CA -0.733 57.188 58.000 -0.130 0.000 1.200 2119 F CB 0.552 39.507 39.000 -0.076 0.000 1.431 2119 F HN 0.469 nan 8.300 nan 0.000 0.503 2120 I N 4.996 125.532 120.570 -0.058 0.000 2.337 2120 I HA 0.133 4.303 4.170 0.000 0.000 0.291 2120 I C 0.427 176.514 176.117 -0.050 0.000 1.046 2120 I CA -0.464 60.837 61.300 0.002 0.000 1.324 2120 I CB 0.229 38.218 38.000 -0.019 0.000 1.409 2120 I HN 0.346 nan 8.210 nan 0.000 0.494 2121 H N 6.699 125.833 119.070 0.108 0.000 2.897 2121 H HA -0.076 4.480 4.556 0.000 0.000 0.347 2121 H C 0.742 176.048 175.328 -0.037 0.000 1.068 2121 H CA 0.317 56.388 56.048 0.039 0.000 1.426 2121 H CB 0.984 30.752 29.762 0.010 0.000 1.410 2121 H HN 0.806 nan 8.280 nan 0.000 0.597 2122 W N 3.729 125.085 121.300 0.094 0.000 2.425 2122 W HA -0.098 4.562 4.660 0.000 0.000 0.277 2122 W C 0.396 176.956 176.519 0.068 0.000 1.231 2122 W CA 0.432 57.802 57.345 0.042 0.000 1.248 2122 W CB -0.298 29.165 29.460 0.006 0.000 1.117 2122 W HN 0.507 nan 8.180 nan 0.000 0.568 2123 E N 1.598 121.162 120.200 -1.060 0.000 2.409 2123 E HA 0.057 4.407 4.350 0.000 0.000 0.198 2123 E C 1.405 177.806 176.600 -0.332 0.000 1.024 2123 E CA 0.887 56.722 56.400 -0.942 0.000 0.861 2123 E CB -0.486 28.707 29.700 -0.844 0.000 0.788 2123 E HN 0.218 nan 8.360 nan 0.000 0.521 2124 A N 0.547 123.280 122.820 -0.145 0.000 2.546 2124 A HA 0.330 4.650 4.320 0.000 0.000 0.243 2124 A C 0.997 178.568 177.584 -0.021 0.000 1.063 2124 A CA 0.877 52.895 52.037 -0.031 0.000 0.757 2124 A CB 0.245 19.272 19.000 0.045 0.000 0.991 2124 A HN 0.271 nan 8.150 nan 0.000 0.503 2125 A N 1.652 124.461 122.820 -0.019 0.000 2.141 2125 A HA 0.287 4.607 4.320 0.000 0.000 0.196 2125 A C 0.576 178.157 177.584 -0.006 0.000 1.502 2125 A CA 0.551 52.585 52.037 -0.006 0.000 1.075 2125 A CB 0.191 19.182 19.000 -0.014 0.000 1.217 2125 A HN 0.712 nan 8.150 nan 0.000 0.477 2126 D N 0.947 121.337 120.400 -0.017 0.000 2.365 2126 D HA 0.204 4.844 4.640 0.000 0.000 0.237 2126 D C -0.204 176.070 176.300 -0.043 0.000 1.190 2126 D CA -0.226 53.756 54.000 -0.031 0.000 0.867 2126 D CB 0.658 41.434 40.800 -0.041 0.000 1.050 2126 D HN 0.126 nan 8.370 nan 0.000 0.491 2127 D N 3.090 123.472 120.400 -0.031 0.000 2.149 2127 D HA -0.166 4.474 4.640 0.000 0.000 0.198 2127 D C 1.710 177.977 176.300 -0.056 0.000 0.990 2127 D CA 1.172 55.154 54.000 -0.030 0.000 0.839 2127 D CB 0.064 40.854 40.800 -0.016 0.000 0.948 2127 D HN 0.579 nan 8.370 nan 0.000 0.460 2128 A N 0.945 123.720 122.820 -0.075 0.000 1.930 2128 A HA -0.174 4.146 4.320 0.000 0.000 0.217 2128 A C 2.076 179.548 177.584 -0.186 0.000 1.175 2128 A CA 1.231 53.208 52.037 -0.100 0.000 0.627 2128 A CB -0.256 18.690 19.000 -0.090 0.000 0.815 2128 A HN 0.133 nan 8.150 nan 0.000 0.443 2129 K N -0.531 119.719 120.400 -0.251 0.000 2.155 2129 K HA 0.069 4.389 4.320 0.000 0.000 0.203 2129 K C 1.734 178.070 176.600 -0.441 0.000 1.052 2129 K CA 1.091 57.054 56.287 -0.540 0.000 0.948 2129 K CB -0.266 31.942 32.500 -0.487 0.000 0.728 2129 K HN 0.505 nan 8.250 nan 0.000 0.448 2130 I N 1.326 121.799 120.570 -0.161 0.000 2.179 2130 I HA -0.332 3.838 4.170 0.000 0.000 0.242 2130 I C 2.835 178.943 176.117 -0.014 0.000 1.088 2130 I CA 1.378 62.658 61.300 -0.033 0.000 1.357 2130 I CB -0.189 37.814 38.000 0.005 0.000 1.051 2130 I HN 0.280 nan 8.210 nan 0.000 0.409 2131 Q N 1.350 121.131 119.800 -0.032 0.000 2.046 2131 Q HA -0.269 4.071 4.340 0.000 0.000 0.200 2131 Q C 2.288 178.309 176.000 0.035 0.000 0.975 2131 Q CA 1.738 57.555 55.803 0.023 0.000 0.836 2131 Q CB -0.027 28.729 28.738 0.031 0.000 0.896 2131 Q HN 0.335 nan 8.270 nan 0.000 0.428 2132 K N -0.469 119.890 120.400 -0.068 0.000 2.026 2132 K HA -0.176 4.145 4.320 0.000 0.000 0.208 2132 K C 1.883 178.591 176.600 0.181 0.000 1.048 2132 K CA 1.549 57.826 56.287 -0.016 0.000 0.929 2132 K CB -0.294 32.105 32.500 -0.168 0.000 0.713 2132 K HN 0.397 nan 8.250 nan 0.000 0.439 2133 Y N 0.603 120.958 120.300 0.092 0.000 2.242 2133 Y HA -0.129 4.422 4.550 0.001 0.000 0.291 2133 Y C 2.293 178.240 175.900 0.078 0.000 1.137 2133 Y CA 0.294 58.442 58.100 0.080 0.000 1.181 2133 Y CB -0.051 38.443 38.460 0.057 0.000 0.989 2133 Y HN 0.220 nan 8.280 nan 0.000 0.527 2134 N N -0.153 118.683 118.700 0.227 0.000 2.216 2134 N HA -0.198 4.542 4.740 0.000 0.000 0.183 2134 N C 1.666 177.249 175.510 0.121 0.000 1.017 2134 N CA 1.147 54.279 53.050 0.136 0.000 0.861 2134 N CB -0.444 38.097 38.487 0.090 0.000 0.986 2134 N HN 0.418 nan 8.380 nan 0.000 0.428 2135 Y N 2.453 122.776 120.300 0.038 0.000 2.145 2135 Y HA -0.141 4.409 4.550 0.000 0.000 0.286 2135 Y C 2.254 178.172 175.900 0.030 0.000 1.145 2135 Y CA 1.540 59.648 58.100 0.013 0.000 1.148 2135 Y CB -0.101 38.360 38.460 0.002 0.000 0.981 2135 Y HN -0.073 nan 8.280 nan 0.000 0.507 2136 E N 0.566 120.844 120.200 0.131 0.000 2.047 2136 E HA -0.179 4.171 4.350 0.000 0.000 0.191 2136 E C 2.451 179.015 176.600 -0.060 0.000 0.987 2136 E CA 1.162 57.565 56.400 0.005 0.000 0.799 2136 E CB -0.796 29.005 29.700 0.168 0.000 0.752 2136 E HN 0.588 nan 8.360 nan 0.000 0.449 2137 A N 0.860 123.684 122.820 0.007 0.000 1.933 2137 A HA -0.160 4.160 4.320 0.000 0.000 0.218 2137 A C 2.444 179.994 177.584 -0.058 0.000 1.175 2137 A CA 2.072 54.102 52.037 -0.011 0.000 0.628 2137 A CB -0.827 18.191 19.000 0.029 0.000 0.814 2137 A HN 0.235 nan 8.150 nan 0.000 0.444 2138 T N -0.670 113.830 114.554 -0.091 0.000 2.737 2138 T HA -0.101 4.249 4.350 0.000 0.000 0.265 2138 T C 2.011 176.619 174.700 -0.154 0.000 1.038 2138 T CA 1.634 63.666 62.100 -0.113 0.000 1.144 2138 T CB -0.128 68.673 68.868 -0.111 0.000 0.866 2138 T HN 0.557 nan 8.240 nan 0.000 0.434 2139 K N 0.582 120.824 120.400 -0.264 0.000 2.097 2139 K HA 0.079 4.400 4.320 0.000 0.000 0.205 2139 K C 2.238 178.751 176.600 -0.145 0.000 1.050 2139 K CA 0.756 56.889 56.287 -0.257 0.000 0.938 2139 K CB -0.257 31.984 32.500 -0.431 0.000 0.718 2139 K HN 0.231 nan 8.250 nan 0.000 0.442 2140 L N 0.461 121.612 121.223 -0.120 0.000 2.093 2140 L HA -0.170 4.170 4.340 0.000 0.000 0.208 2140 L C 1.978 178.819 176.870 -0.048 0.000 1.085 2140 L CA 1.381 56.181 54.840 -0.067 0.000 0.755 2140 L CB -0.197 41.834 42.059 -0.046 0.000 0.904 2140 L HN 0.221 nan 8.230 nan 0.000 0.435 2141 S N 0.051 115.722 115.700 -0.049 0.000 2.383 2141 S HA -0.126 4.344 4.470 0.000 0.000 0.227 2141 S C 1.837 176.420 174.600 -0.028 0.000 1.026 2141 S CA 1.123 59.304 58.200 -0.030 0.000 0.981 2141 S CB -0.165 63.015 63.200 -0.032 0.000 0.818 2141 S HN 0.355 nan 8.310 nan 0.000 0.472 2142 I N 1.276 121.821 120.570 -0.042 0.000 2.252 2142 I HA -0.164 4.006 4.170 0.000 0.000 0.245 2142 I C 2.880 178.980 176.117 -0.027 0.000 1.102 2142 I CA 1.004 62.285 61.300 -0.032 0.000 1.385 2142 I CB -0.265 37.707 38.000 -0.046 0.000 1.064 2142 I HN 0.256 nan 8.210 nan 0.000 0.414 2143 Q N 1.164 120.942 119.800 -0.036 0.000 2.084 2143 Q HA -0.199 4.141 4.340 0.000 0.000 0.202 2143 Q C 2.351 178.341 176.000 -0.017 0.000 0.978 2143 Q CA 1.740 57.527 55.803 -0.027 0.000 0.844 2143 Q CB -0.042 28.677 28.738 -0.032 0.000 0.898 2143 Q HN 0.464 nan 8.270 nan 0.000 0.426 2144 R N -0.399 120.091 120.500 -0.016 0.000 2.066 2144 R HA -0.073 4.268 4.340 0.000 0.000 0.232 2144 R C 2.368 178.666 176.300 -0.002 0.000 1.131 2144 R CA 1.234 57.330 56.100 -0.008 0.000 0.955 2144 R CB -0.417 29.880 30.300 -0.006 0.000 0.851 2144 R HN 0.235 nan 8.270 nan 0.000 0.432 2145 A N 0.718 123.537 122.820 -0.001 0.000 1.865 2145 A HA -0.138 4.183 4.320 0.000 0.000 0.217 2145 A C 2.339 179.927 177.584 0.006 0.000 1.191 2145 A CA 1.597 53.638 52.037 0.007 0.000 0.623 2145 A CB -0.719 18.288 19.000 0.012 0.000 0.826 2145 A HN 0.134 nan 8.150 nan 0.000 0.444 2146 V N 1.057 120.972 119.914 0.001 0.000 2.568 2146 V HA -0.207 3.913 4.120 0.000 0.000 0.253 2146 V C 1.517 177.611 176.094 0.000 0.000 1.072 2146 V CA 1.955 64.255 62.300 0.000 0.000 1.084 2146 V CB -0.778 31.042 31.823 -0.005 0.000 0.676 2146 V HN 0.576 nan 8.190 nan 0.000 0.469 2147 N N -0.196 118.503 118.700 -0.001 0.000 2.230 2147 N HA 0.142 4.883 4.740 0.000 0.000 0.202 2147 N C 1.405 176.916 175.510 0.001 0.000 1.119 2147 N CA 0.872 53.922 53.050 -0.001 0.000 0.851 2147 N CB 1.004 39.489 38.487 -0.003 0.000 0.990 2147 N HN 0.544 nan 8.380 nan 0.000 0.497 2148 G N 1.453 110.255 108.800 0.003 0.000 2.221 2148 G HA2 -0.275 3.685 3.960 0.000 0.000 0.265 2148 G HA3 -0.275 3.685 3.960 0.000 0.000 0.265 2148 G C -0.096 174.806 174.900 0.004 0.000 1.041 2148 G CA 0.264 45.367 45.100 0.005 0.000 0.807 2148 G HN 0.292 nan 8.290 nan 0.000 0.502 2149 E N 0.748 120.949 120.200 0.003 0.000 2.231 2149 E HA 0.556 4.906 4.350 0.000 0.000 0.277 2149 E C -1.569 175.033 176.600 0.003 0.000 0.999 2149 E CA -1.796 54.604 56.400 0.001 0.000 0.827 2149 E CB 1.423 31.122 29.700 -0.002 0.000 1.101 2149 E HN 0.237 nan 8.360 nan 0.000 0.393 2150 P HA 0.173 nan 4.420 nan 0.000 0.282 2150 P C -0.809 176.492 177.300 0.002 0.000 1.249 2150 P CA -0.584 62.517 63.100 0.001 0.000 0.806 2150 P CB 0.833 32.533 31.700 -0.000 0.000 0.984 2151 K N 1.576 121.977 120.400 0.001 0.000 2.295 2151 K HA 0.216 4.536 4.320 0.000 0.000 0.270 2151 K C 1.516 178.117 176.600 0.001 0.000 1.011 2151 K CA -0.108 56.180 56.287 0.002 0.000 0.953 2151 K CB 0.648 33.148 32.500 0.001 0.000 0.956 2151 K HN 0.499 nan 8.250 nan 0.000 0.477 2152 A N 2.326 125.147 122.820 0.002 0.000 1.917 2152 A HA -0.243 4.077 4.320 0.000 0.000 0.219 2152 A C 2.181 179.766 177.584 0.001 0.000 1.182 2152 A CA 2.631 54.670 52.037 0.002 0.000 0.633 2152 A CB -0.734 18.268 19.000 0.003 0.000 0.819 2152 A HN 0.824 nan 8.150 nan 0.000 0.448 2153 S N -0.390 115.310 115.700 0.000 0.000 2.370 2153 S HA -0.159 4.312 4.470 0.000 0.000 0.226 2153 S C 1.756 176.356 174.600 -0.001 0.000 1.033 2153 S CA 1.595 59.794 58.200 -0.000 0.000 1.011 2153 S CB -1.089 62.110 63.200 -0.000 0.000 0.852 2153 S HN 0.287 nan 8.310 nan 0.000 0.457 2154 V N 1.756 121.669 119.914 -0.001 0.000 2.343 2154 V HA -0.126 3.994 4.120 0.000 0.000 0.247 2154 V C 2.697 178.789 176.094 -0.003 0.000 1.051 2154 V CA 1.708 64.007 62.300 -0.003 0.000 1.036 2154 V CB -0.744 31.077 31.823 -0.003 0.000 0.654 2154 V HN 0.492 nan 8.190 nan 0.000 0.451 2155 V N -0.362 119.551 119.914 -0.002 0.000 2.427 2155 V HA -0.238 3.883 4.120 0.000 0.000 0.248 2155 V C 2.528 178.620 176.094 -0.003 0.000 1.051 2155 V CA 2.414 64.713 62.300 -0.003 0.000 1.048 2155 V CB -1.090 30.732 31.823 -0.001 0.000 0.666 2155 V HN 0.597 nan 8.190 nan 0.000 0.456 2156 T N -0.410 114.143 114.554 -0.002 0.000 2.746 2156 T HA -0.217 4.134 4.350 0.000 0.000 0.267 2156 T C 1.961 176.659 174.700 -0.003 0.000 1.039 2156 T CA 1.658 63.757 62.100 -0.002 0.000 1.142 2156 T CB -0.254 68.614 68.868 -0.001 0.000 0.866 2156 T HN 0.498 nan 8.240 nan 0.000 0.444 2157 E N 1.408 121.606 120.200 -0.003 0.000 2.150 2157 E HA -0.106 4.244 4.350 0.000 0.000 0.193 2157 E C 1.704 178.301 176.600 -0.005 0.000 0.985 2157 E CA 1.021 57.419 56.400 -0.004 0.000 0.814 2157 E CB -0.085 29.613 29.700 -0.004 0.000 0.752 2157 E HN 0.565 nan 8.360 nan 0.000 0.466 2158 Q N 0.200 119.996 119.800 -0.006 0.000 2.373 2158 Q HA 0.023 4.363 4.340 0.000 0.000 0.206 2158 Q C 0.523 176.519 176.000 -0.007 0.000 0.942 2158 Q CA 0.123 55.921 55.803 -0.007 0.000 0.953 2158 Q CB 0.429 29.161 28.738 -0.009 0.000 1.022 2158 Q HN -0.063 nan 8.270 nan 0.000 0.502 2159 R N 0.000 120.496 120.500 -0.006 0.000 2.786 2159 R HA 0.000 4.340 4.340 0.000 0.000 0.208 2159 R CA 0.000 56.097 56.100 -0.006 0.000 0.921 2159 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 2159 R HN 0.000 nan 8.270 nan 0.000 0.535