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 1w6o_1_B DATA FIRST_RESID 2001 DATA SEQUENCE ASGLVASNLN LKPGECLRVR GEVAPDAKSF VLNLGKDSNN LCLHFNPRFN DATA SEQUENCE AHGDANTIVC NSKDDGAWGT EQREAVFPFQ PGSVAEVCIT FDQANLTVKL DATA SEQUENCE PDGYEFKFPN RLNLEAINYM AADGDFKIKC VAFD 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2001 A C 0.000 177.616 177.584 0.053 0.000 1.274 2001 A CA 0.000 52.062 52.037 0.043 0.000 0.836 2001 A CB 0.000 19.022 19.000 0.037 0.000 0.831 2002 S N -0.292 115.447 115.700 0.064 0.000 2.650 2002 S HA 0.568 5.037 4.470 -0.001 0.000 0.251 2002 S C 1.025 175.667 174.600 0.069 0.000 1.325 2002 S CA 0.318 58.566 58.200 0.081 0.000 0.967 2002 S CB 0.083 63.340 63.200 0.095 0.000 1.000 2002 S HN 1.511 nan 8.310 nan 0.000 0.584 2003 G N -1.121 107.728 108.800 0.083 0.000 2.531 2003 G HA2 0.501 4.461 3.960 -0.001 0.000 0.281 2003 G HA3 0.501 4.461 3.960 -0.001 0.000 0.281 2003 G C -0.414 174.509 174.900 0.038 0.000 1.382 2003 G CA -1.167 43.968 45.100 0.059 0.000 1.045 2003 G HN 0.890 nan 8.290 nan 0.000 0.533 2004 L N -0.240 120.990 121.223 0.012 0.000 2.485 2004 L HA 0.428 4.768 4.340 -0.001 0.000 0.275 2004 L C -0.661 176.203 176.870 -0.009 0.000 1.207 2004 L CA -0.264 54.574 54.840 -0.003 0.000 0.855 2004 L CB 0.709 42.752 42.059 -0.026 0.000 1.114 2004 L HN 0.112 nan 8.230 nan 0.000 0.485 2005 V N 4.899 124.805 119.914 -0.013 0.000 2.531 2005 V HA 0.734 4.853 4.120 -0.001 0.000 0.301 2005 V C -0.094 175.974 176.094 -0.043 0.000 1.034 2005 V CA -0.383 61.886 62.300 -0.053 0.000 0.865 2005 V CB 1.416 33.253 31.823 0.022 0.000 0.995 2005 V HN 0.921 nan 8.190 nan 0.000 0.424 2006 A N 3.693 126.450 122.820 -0.105 0.000 2.371 2006 A HA 0.961 5.281 4.320 -0.001 0.000 0.311 2006 A C -0.153 177.431 177.584 0.001 0.000 1.068 2006 A CA -0.355 51.669 52.037 -0.022 0.000 0.744 2006 A CB 1.827 20.836 19.000 0.016 0.000 1.239 2006 A HN 1.052 nan 8.150 nan 0.000 0.435 2007 S N 1.298 117.040 115.700 0.071 0.000 2.671 2007 S HA 0.669 5.139 4.470 -0.001 0.000 0.299 2007 S C -0.084 174.563 174.600 0.079 0.000 1.116 2007 S CA -0.685 57.588 58.200 0.121 0.000 0.912 2007 S CB 1.047 64.335 63.200 0.146 0.000 1.130 2007 S HN 0.885 nan 8.310 nan 0.000 0.501 2008 N N -0.618 118.128 118.700 0.077 0.000 2.735 2008 N HA -0.125 4.615 4.740 -0.001 0.000 0.248 2008 N C 0.170 175.690 175.510 0.017 0.000 1.083 2008 N CA 0.603 53.676 53.050 0.039 0.000 0.703 2008 N CB -1.545 36.953 38.487 0.019 0.000 1.005 2008 N HN 0.601 nan 8.380 nan 0.000 0.550 2009 L N 0.857 122.113 121.223 0.055 0.000 2.083 2009 L HA -0.009 4.330 4.340 -0.001 0.000 0.209 2009 L C 1.160 178.036 176.870 0.009 0.000 1.083 2009 L CA 1.801 56.679 54.840 0.064 0.000 0.752 2009 L CB -0.531 41.628 42.059 0.167 0.000 0.899 2009 L HN 0.571 nan 8.230 nan 0.000 0.433 2010 N N -1.208 117.518 118.700 0.042 0.000 2.721 2010 N HA -0.261 4.478 4.740 -0.001 0.000 0.249 2010 N C -0.389 175.176 175.510 0.091 0.000 1.072 2010 N CA 0.621 53.697 53.050 0.044 0.000 0.710 2010 N CB -1.361 37.118 38.487 -0.012 0.000 0.993 2010 N HN 0.238 nan 8.380 nan 0.000 0.547 2011 L N 0.565 121.894 121.223 0.176 0.000 2.361 2011 L HA 0.302 4.642 4.340 -0.001 0.000 0.278 2011 L C 0.399 177.489 176.870 0.366 0.000 1.113 2011 L CA 0.326 55.334 54.840 0.280 0.000 0.849 2011 L CB 0.437 42.702 42.059 0.344 0.000 1.155 2011 L HN 0.103 nan 8.230 nan 0.000 0.452 2012 K N 5.564 126.109 120.400 0.242 0.000 2.139 2012 K HA 0.517 4.836 4.320 -0.001 0.000 0.243 2012 K C -2.421 174.057 176.600 -0.203 0.000 0.983 2012 K CA -1.868 54.498 56.287 0.131 0.000 0.890 2012 K CB 0.618 33.143 32.500 0.040 0.000 1.090 2012 K HN 0.377 nan 8.250 nan 0.000 0.445 2013 P HA -0.099 nan 4.420 nan 0.000 0.262 2013 P C 0.526 177.557 177.300 -0.449 0.000 1.182 2013 P CA 1.210 63.752 63.100 -0.931 0.000 0.761 2013 P CB 0.396 31.762 31.700 -0.557 0.000 0.795 2014 G N 2.060 110.619 108.800 -0.403 0.000 2.268 2014 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.240 2014 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.240 2014 G C 0.037 174.876 174.900 -0.102 0.000 1.010 2014 G CA -0.309 44.678 45.100 -0.189 0.000 0.618 2014 G HN 0.560 nan 8.290 nan 0.000 0.516 2015 E N 0.173 120.327 120.200 -0.078 0.000 2.373 2015 E HA 0.407 4.757 4.350 -0.001 0.000 0.267 2015 E C 0.036 176.665 176.600 0.049 0.000 1.032 2015 E CA 0.007 56.419 56.400 0.020 0.000 0.889 2015 E CB 1.587 31.337 29.700 0.085 0.000 0.984 2015 E HN 0.328 nan 8.360 nan 0.000 0.425 2016 C N 4.583 123.910 119.300 0.045 0.000 2.273 2016 C HA 0.407 4.866 4.460 -0.001 0.000 0.328 2016 C C -0.519 174.477 174.990 0.009 0.000 1.275 2016 C CA -0.694 58.337 59.018 0.022 0.000 1.704 2016 C CB -0.779 26.958 27.740 -0.005 0.000 2.326 2016 C HN 0.592 nan 8.230 nan 0.000 0.517 2017 L N 7.636 128.851 121.223 -0.012 0.000 2.265 2017 L HA 0.589 4.929 4.340 -0.001 0.000 0.289 2017 L C -0.068 176.718 176.870 -0.139 0.000 1.033 2017 L CA 0.282 55.053 54.840 -0.114 0.000 0.814 2017 L CB 0.330 42.353 42.059 -0.060 0.000 1.203 2017 L HN 0.687 nan 8.230 nan 0.000 0.423 2018 R N 4.399 124.783 120.500 -0.194 0.000 2.295 2018 R HA 0.698 5.037 4.340 -0.001 0.000 0.324 2018 R C -1.356 174.860 176.300 -0.139 0.000 0.968 2018 R CA -0.788 55.233 56.100 -0.130 0.000 0.837 2018 R CB 1.908 32.148 30.300 -0.100 0.000 1.133 2018 R HN 0.449 nan 8.270 nan 0.000 0.450 2019 V N 3.775 123.654 119.914 -0.059 0.000 2.444 2019 V HA 0.434 4.553 4.120 -0.001 0.000 0.294 2019 V C -0.210 175.935 176.094 0.084 0.000 1.022 2019 V CA -0.825 61.472 62.300 -0.004 0.000 0.850 2019 V CB 1.720 33.585 31.823 0.071 0.000 0.992 2019 V HN 0.662 nan 8.190 nan 0.000 0.426 2020 R N 2.859 123.366 120.500 0.013 0.000 2.494 2020 R HA 0.796 5.135 4.340 -0.001 0.000 0.305 2020 R C -0.224 175.986 176.300 -0.149 0.000 0.959 2020 R CA -0.197 55.914 56.100 0.018 0.000 0.864 2020 R CB 1.983 32.273 30.300 -0.017 0.000 1.159 2020 R HN 0.925 nan 8.270 nan 0.000 0.446 2021 G N 2.100 110.767 108.800 -0.222 0.000 2.692 2021 G HA2 0.262 4.221 3.960 -0.001 0.000 0.291 2021 G HA3 0.262 4.221 3.960 -0.001 0.000 0.291 2021 G C -1.544 173.128 174.900 -0.381 0.000 1.423 2021 G CA -0.699 43.971 45.100 -0.718 0.000 0.843 2021 G HN 0.563 nan 8.290 nan 0.000 0.486 2022 E N 0.049 120.028 120.200 -0.369 0.000 2.146 2022 E HA 0.402 4.752 4.350 -0.001 0.000 0.282 2022 E C -0.355 176.191 176.600 -0.091 0.000 0.989 2022 E CA -0.544 55.767 56.400 -0.148 0.000 0.799 2022 E CB 2.400 32.029 29.700 -0.119 0.000 1.088 2022 E HN 0.186 nan 8.360 nan 0.000 0.397 2023 V N 3.033 122.951 119.914 0.006 0.000 2.455 2023 V HA 0.161 4.280 4.120 -0.001 0.000 0.273 2023 V C 0.606 176.706 176.094 0.010 0.000 1.045 2023 V CA -0.523 61.788 62.300 0.020 0.000 0.976 2023 V CB 0.800 32.669 31.823 0.077 0.000 0.993 2023 V HN 0.807 nan 8.190 nan 0.000 0.475 2024 A N 8.888 131.724 122.820 0.027 0.000 2.565 2024 A HA 0.199 4.519 4.320 -0.001 0.000 0.237 2024 A C -0.406 177.159 177.584 -0.031 0.000 1.053 2024 A CA -0.431 51.610 52.037 0.007 0.000 0.755 2024 A CB -0.167 18.855 19.000 0.036 0.000 0.980 2024 A HN 0.763 nan 8.150 nan 0.000 0.506 2025 P HA -0.161 nan 4.420 nan 0.000 0.218 2025 P C 0.383 177.637 177.300 -0.077 0.000 1.148 2025 P CA 1.677 64.741 63.100 -0.059 0.000 0.822 2025 P CB 0.043 31.720 31.700 -0.038 0.000 0.784 2026 D N -1.012 119.359 120.400 -0.049 0.000 2.424 2026 D HA 0.182 4.822 4.640 -0.001 0.000 0.220 2026 D C 0.300 176.582 176.300 -0.030 0.000 1.150 2026 D CA -0.568 53.406 54.000 -0.044 0.000 0.831 2026 D CB -0.345 40.444 40.800 -0.019 0.000 0.981 2026 D HN -0.020 nan 8.370 nan 0.000 0.500 2027 A N 1.055 123.852 122.820 -0.039 0.000 2.488 2027 A HA 0.170 4.490 4.320 -0.001 0.000 0.249 2027 A C 1.153 178.790 177.584 0.088 0.000 1.083 2027 A CA -0.245 51.825 52.037 0.056 0.000 0.768 2027 A CB 0.635 19.722 19.000 0.146 0.000 1.017 2027 A HN -0.042 nan 8.150 nan 0.000 0.496 2028 K N 0.823 121.332 120.400 0.181 0.000 2.361 2028 K HA 0.128 4.448 4.320 -0.001 0.000 0.194 2028 K C 0.374 177.207 176.600 0.387 0.000 1.032 2028 K CA 1.108 57.523 56.287 0.213 0.000 1.048 2028 K CB -0.130 32.410 32.500 0.067 0.000 0.842 2028 K HN 1.019 nan 8.250 nan 0.000 0.526 2029 S N -0.552 115.402 115.700 0.424 0.000 2.656 2029 S HA 0.597 5.066 4.470 -0.001 0.000 0.265 2029 S C -1.257 173.530 174.600 0.312 0.000 1.110 2029 S CA -1.224 57.128 58.200 0.254 0.000 0.821 2029 S CB 0.714 63.920 63.200 0.011 0.000 1.099 2029 S HN 0.128 nan 8.310 nan 0.000 0.471 2030 F N -0.950 118.974 119.950 -0.043 0.000 2.686 2030 F HA 0.926 5.452 4.527 -0.001 0.000 0.311 2030 F C -1.966 173.719 175.800 -0.192 0.000 1.128 2030 F CA -1.103 56.872 58.000 -0.042 0.000 0.946 2030 F CB 1.108 40.122 39.000 0.024 0.000 1.336 2030 F HN 0.589 nan 8.300 nan 0.000 0.457 2031 V N 3.044 123.032 119.914 0.122 0.000 2.841 2031 V HA 0.537 4.657 4.120 -0.001 0.000 0.310 2031 V C -1.275 174.910 176.094 0.151 0.000 1.090 2031 V CA -0.791 61.470 62.300 -0.066 0.000 0.930 2031 V CB 2.062 33.889 31.823 0.005 0.000 1.014 2031 V HN 0.927 nan 8.190 nan 0.000 0.425 2032 L N 4.132 125.408 121.223 0.088 0.000 2.406 2032 L HA 0.608 4.947 4.340 -0.001 0.000 0.270 2032 L C -1.146 175.809 176.870 0.143 0.000 0.982 2032 L CA -0.347 54.603 54.840 0.183 0.000 0.843 2032 L CB 1.791 43.965 42.059 0.192 0.000 1.225 2032 L HN 0.656 nan 8.230 nan 0.000 0.412 2033 N N 5.568 124.364 118.700 0.161 0.000 2.399 2033 N HA 0.658 5.398 4.740 -0.001 0.000 0.295 2033 N C -1.032 174.559 175.510 0.135 0.000 1.048 2033 N CA -0.303 52.873 53.050 0.210 0.000 0.886 2033 N CB 2.595 41.281 38.487 0.331 0.000 1.185 2033 N HN 0.506 nan 8.380 nan 0.000 0.487 2034 L N 0.605 121.923 121.223 0.157 0.000 2.401 2034 L HA 0.833 5.173 4.340 -0.001 0.000 0.266 2034 L C 0.710 177.676 176.870 0.160 0.000 0.991 2034 L CA -0.614 54.295 54.840 0.115 0.000 0.818 2034 L CB 2.197 44.276 42.059 0.034 0.000 1.321 2034 L HN 0.706 nan 8.230 nan 0.000 0.413 2035 G N 1.196 110.104 108.800 0.181 0.000 2.399 2035 G HA2 0.043 4.003 3.960 -0.001 0.000 0.256 2035 G HA3 0.043 4.003 3.960 -0.001 0.000 0.256 2035 G C -0.462 174.504 174.900 0.110 0.000 1.236 2035 G CA -0.168 44.999 45.100 0.112 0.000 0.914 2035 G HN 0.483 nan 8.290 nan 0.000 0.482 2036 K N -0.026 120.386 120.400 0.020 0.000 2.168 2036 K HA 0.220 4.539 4.320 -0.001 0.000 0.201 2036 K C 0.212 176.756 176.600 -0.093 0.000 1.049 2036 K CA 1.948 58.227 56.287 -0.013 0.000 0.974 2036 K CB 0.068 32.539 32.500 -0.049 0.000 0.792 2036 K HN 0.670 nan 8.250 nan 0.000 0.463 2037 D N -2.607 117.604 120.400 -0.314 0.000 2.792 2037 D HA -0.054 4.586 4.640 -0.001 0.000 0.335 2037 D C 0.397 176.108 176.300 -0.981 0.000 1.353 2037 D CA -0.158 53.374 54.000 -0.781 0.000 0.839 2037 D CB 0.557 41.114 40.800 -0.404 0.000 1.396 2037 D HN -0.105 nan 8.370 nan 0.000 0.479 2038 S N -0.770 114.326 115.700 -1.006 0.000 2.440 2038 S HA -0.179 4.290 4.470 -0.001 0.000 0.238 2038 S C 0.764 175.201 174.600 -0.272 0.000 1.010 2038 S CA 1.018 58.930 58.200 -0.480 0.000 0.972 2038 S CB -0.628 62.446 63.200 -0.209 0.000 0.774 2038 S HN 0.496 nan 8.310 nan 0.000 0.501 2039 N N 1.755 120.286 118.700 -0.282 0.000 2.236 2039 N HA 0.170 4.910 4.740 -0.001 0.000 0.196 2039 N C -0.672 174.687 175.510 -0.253 0.000 1.114 2039 N CA 0.072 52.972 53.050 -0.250 0.000 0.859 2039 N CB 0.162 38.532 38.487 -0.195 0.000 0.982 2039 N HN 0.458 nan 8.380 nan 0.000 0.493 2040 N N 1.083 119.647 118.700 -0.225 0.000 2.648 2040 N HA 0.273 5.012 4.740 -0.001 0.000 0.261 2040 N C -1.129 174.318 175.510 -0.104 0.000 1.138 2040 N CA -0.140 52.812 53.050 -0.163 0.000 0.804 2040 N CB 1.833 40.244 38.487 -0.127 0.000 1.237 2040 N HN -0.018 nan 8.380 nan 0.000 0.532 2041 L N 1.325 122.499 121.223 -0.083 0.000 2.296 2041 L HA 0.393 4.733 4.340 -0.001 0.000 0.286 2041 L C 1.761 178.683 176.870 0.085 0.000 1.023 2041 L CA -0.874 53.987 54.840 0.035 0.000 0.812 2041 L CB 1.492 43.601 42.059 0.083 0.000 1.223 2041 L HN 0.555 nan 8.230 nan 0.000 0.421 2042 C N 1.669 121.024 119.300 0.091 0.000 2.495 2042 C HA 0.349 4.809 4.460 -0.001 0.000 0.275 2042 C C 0.371 175.506 174.990 0.241 0.000 1.392 2042 C CA -0.239 58.857 59.018 0.130 0.000 1.766 2042 C CB -0.656 27.094 27.740 0.017 0.000 1.933 2042 C HN 0.649 nan 8.230 nan 0.000 0.519 2043 L N 0.564 121.890 121.223 0.171 0.000 2.580 2043 L HA 0.479 4.819 4.340 -0.001 0.000 0.266 2043 L C -1.198 175.770 176.870 0.163 0.000 0.955 2043 L CA -0.427 54.479 54.840 0.109 0.000 0.886 2043 L CB 0.978 43.072 42.059 0.059 0.000 1.263 2043 L HN 0.387 nan 8.230 nan 0.000 0.406 2044 H N 4.893 123.992 119.070 0.048 0.000 2.690 2044 H HA 0.414 4.970 4.556 -0.001 0.000 0.280 2044 H C -1.708 173.611 175.328 -0.014 0.000 1.138 2044 H CA -0.441 55.675 56.048 0.115 0.000 1.241 2044 H CB 0.568 30.502 29.762 0.286 0.000 1.394 2044 H HN 0.497 nan 8.280 nan 0.000 0.489 2045 F N 5.345 125.065 119.950 -0.383 0.000 2.390 2045 F HA 0.284 4.810 4.527 -0.000 0.000 0.361 2045 F C -0.352 175.044 175.800 -0.673 0.000 1.124 2045 F CA -0.391 57.349 58.000 -0.432 0.000 1.149 2045 F CB 0.315 39.148 39.000 -0.279 0.000 1.160 2045 F HN 0.688 nan 8.300 nan 0.000 0.501 2046 N N 7.812 125.845 118.700 -1.112 0.000 2.804 2046 N HA 0.347 5.087 4.740 -0.001 0.000 0.251 2046 N C -2.962 171.924 175.510 -1.041 0.000 1.250 2046 N CA -1.837 50.594 53.050 -1.032 0.000 0.820 2046 N CB 1.067 39.084 38.487 -0.783 0.000 1.156 2046 N HN 0.206 nan 8.380 nan 0.000 0.512 2047 P HA 0.141 nan 4.420 nan 0.000 0.276 2047 P C -1.023 175.822 177.300 -0.759 0.000 1.253 2047 P CA 0.152 62.562 63.100 -1.150 0.000 0.766 2047 P CB 0.552 31.123 31.700 -1.881 0.000 0.845 2048 R N 3.388 123.641 120.500 -0.412 0.000 2.310 2048 R HA 0.361 4.700 4.340 -0.001 0.000 0.324 2048 R C 0.388 176.432 176.300 -0.427 0.000 0.955 2048 R CA -0.399 55.492 56.100 -0.348 0.000 0.830 2048 R CB 0.649 30.810 30.300 -0.232 0.000 1.154 2048 R HN 0.426 nan 8.270 nan 0.000 0.458 2049 F N 0.990 120.930 119.950 -0.017 0.000 2.118 2049 F HA 0.005 4.531 4.527 -0.001 0.000 0.293 2049 F C 1.144 176.854 175.800 -0.149 0.000 1.102 2049 F CA 0.729 58.688 58.000 -0.068 0.000 1.247 2049 F CB 0.301 39.355 39.000 0.091 0.000 1.017 2049 F HN 0.444 nan 8.300 nan 0.000 0.475 2050 N N -0.058 118.701 118.700 0.097 0.000 2.827 2050 N HA 0.511 5.251 4.740 -0.001 0.000 0.240 2050 N C -1.777 173.710 175.510 -0.038 0.000 1.352 2050 N CA -0.091 52.957 53.050 -0.003 0.000 0.760 2050 N CB 0.497 38.992 38.487 0.013 0.000 1.426 2050 N HN 0.131 nan 8.380 nan 0.000 0.561 2051 A N 1.699 124.466 122.820 -0.088 0.000 2.574 2051 A HA 0.475 4.794 4.320 -0.001 0.000 0.297 2051 A C -0.092 177.404 177.584 -0.147 0.000 1.062 2051 A CA -0.371 51.552 52.037 -0.190 0.000 0.686 2051 A CB 0.768 19.644 19.000 -0.206 0.000 1.285 2051 A HN 0.739 nan 8.150 nan 0.000 0.403 2052 H N 0.434 119.467 119.070 -0.062 0.000 2.776 2052 H HA -0.250 4.306 4.556 -0.001 0.000 0.300 2052 H C 1.452 176.735 175.328 -0.076 0.000 1.161 2052 H CA 2.054 58.058 56.048 -0.073 0.000 1.147 2052 H CB -1.411 28.293 29.762 -0.097 0.000 1.366 2052 H HN 2.474 nan 8.280 nan 0.000 0.397 2053 G N -0.493 108.300 108.800 -0.012 0.000 2.179 2053 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.260 2053 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.260 2053 G C -0.095 174.777 174.900 -0.048 0.000 0.977 2053 G CA 0.478 45.562 45.100 -0.027 0.000 0.641 2053 G HN 0.529 nan 8.290 nan 0.000 0.533 2054 D N 0.428 120.792 120.400 -0.059 0.000 2.228 2054 D HA 0.742 5.382 4.640 -0.001 0.000 0.247 2054 D C 0.239 176.455 176.300 -0.140 0.000 0.995 2054 D CA 0.632 54.571 54.000 -0.103 0.000 0.903 2054 D CB 1.711 42.440 40.800 -0.119 0.000 1.205 2054 D HN 0.777 nan 8.370 nan 0.000 0.459 2055 A N 1.559 124.268 122.820 -0.185 0.000 2.374 2055 A HA 0.440 4.760 4.320 -0.001 0.000 0.305 2055 A C -0.262 177.074 177.584 -0.414 0.000 1.053 2055 A CA -0.762 51.136 52.037 -0.231 0.000 0.726 2055 A CB 0.546 19.453 19.000 -0.156 0.000 1.229 2055 A HN 0.545 nan 8.150 nan 0.000 0.431 2056 N N 1.137 119.420 118.700 -0.695 0.000 2.689 2056 N HA -0.133 4.607 4.740 -0.001 0.000 0.263 2056 N C -0.553 174.198 175.510 -1.266 0.000 0.987 2056 N CA 1.862 53.968 53.050 -1.573 0.000 0.782 2056 N CB -0.852 37.079 38.487 -0.927 0.000 0.903 2056 N HN 0.687 nan 8.380 nan 0.000 0.547 2057 T N 0.662 114.708 114.554 -0.847 0.000 2.921 2057 T HA 0.514 4.863 4.350 -0.001 0.000 0.297 2057 T C 0.678 175.310 174.700 -0.115 0.000 1.013 2057 T CA -0.562 61.365 62.100 -0.288 0.000 0.990 2057 T CB 1.823 70.548 68.868 -0.240 0.000 1.023 2057 T HN 0.091 nan 8.240 nan 0.000 0.447 2058 I N 3.022 123.567 120.570 -0.041 0.000 2.352 2058 I HA 0.359 4.528 4.170 -0.001 0.000 0.290 2058 I C -0.298 175.621 176.117 -0.330 0.000 1.036 2058 I CA -0.663 60.466 61.300 -0.285 0.000 1.336 2058 I CB 0.996 38.811 38.000 -0.309 0.000 1.407 2058 I HN 0.239 nan 8.210 nan 0.000 0.497 2059 V N 6.307 125.979 119.914 -0.405 0.000 2.417 2059 V HA 0.351 4.470 4.120 -0.001 0.000 0.291 2059 V C -0.197 175.690 176.094 -0.344 0.000 1.024 2059 V CA -0.445 61.672 62.300 -0.305 0.000 0.861 2059 V CB 1.542 33.209 31.823 -0.261 0.000 0.985 2059 V HN 0.810 nan 8.190 nan 0.000 0.436 2060 C N 4.550 123.706 119.300 -0.239 0.000 2.561 2060 C HA 0.810 5.270 4.460 -0.001 0.000 0.319 2060 C C 0.107 174.963 174.990 -0.224 0.000 1.198 2060 C CA -0.522 58.298 59.018 -0.329 0.000 1.665 2060 C CB 1.566 29.027 27.740 -0.465 0.000 2.258 2060 C HN 0.952 nan 8.230 nan 0.000 0.493 2061 N N -0.034 118.556 118.700 -0.183 0.000 2.927 2061 N HA 0.568 5.308 4.740 -0.001 0.000 0.248 2061 N C -1.148 174.608 175.510 0.409 0.000 1.443 2061 N CA -0.179 53.020 53.050 0.248 0.000 0.870 2061 N CB 2.207 40.854 38.487 0.266 0.000 1.444 2061 N HN 0.805 nan 8.380 nan 0.000 0.519 2062 S N -0.172 115.879 115.700 0.585 0.000 2.607 2062 S HA 0.676 5.146 4.470 -0.001 0.000 0.303 2062 S C -0.781 173.964 174.600 0.241 0.000 1.086 2062 S CA -0.755 57.704 58.200 0.431 0.000 0.995 2062 S CB 2.297 65.736 63.200 0.399 0.000 1.084 2062 S HN 0.533 nan 8.310 nan 0.000 0.507 2063 K N 0.754 121.128 120.400 -0.044 0.000 2.545 2063 K HA 0.339 4.658 4.320 -0.001 0.000 0.252 2063 K C -2.149 174.311 176.600 -0.233 0.000 0.948 2063 K CA -0.332 55.713 56.287 -0.403 0.000 0.827 2063 K CB 1.269 33.231 32.500 -0.896 0.000 1.128 2063 K HN 0.709 nan 8.250 nan 0.000 0.429 2064 D N 3.615 123.904 120.400 -0.184 0.000 2.425 2064 D HA 0.132 4.772 4.640 -0.001 0.000 0.240 2064 D C -0.539 175.680 176.300 -0.136 0.000 1.080 2064 D CA 0.117 54.045 54.000 -0.119 0.000 0.836 2064 D CB 1.119 41.885 40.800 -0.057 0.000 1.125 2064 D HN 0.735 nan 8.370 nan 0.000 0.525 2065 D N 3.357 123.678 120.400 -0.133 0.000 2.701 2065 D HA -0.215 4.425 4.640 -0.001 0.000 0.235 2065 D C 1.054 177.264 176.300 -0.150 0.000 1.155 2065 D CA 2.227 56.154 54.000 -0.121 0.000 0.649 2065 D CB -1.029 39.722 40.800 -0.082 0.000 1.050 2065 D HN 0.839 nan 8.370 nan 0.000 0.425 2066 G N -1.835 106.830 108.800 -0.225 0.000 2.268 2066 G HA2 -0.103 3.857 3.960 -0.001 0.000 0.240 2066 G HA3 -0.103 3.857 3.960 -0.001 0.000 0.240 2066 G C 0.511 175.205 174.900 -0.345 0.000 1.010 2066 G CA 0.592 45.526 45.100 -0.277 0.000 0.618 2066 G HN 1.489 nan 8.290 nan 0.000 0.516 2067 A N 0.088 122.760 122.820 -0.247 0.000 2.362 2067 A HA 0.575 4.895 4.320 -0.001 0.000 0.276 2067 A C 0.029 177.504 177.584 -0.183 0.000 1.153 2067 A CA -0.231 51.704 52.037 -0.170 0.000 0.813 2067 A CB 0.123 19.085 19.000 -0.064 0.000 1.081 2067 A HN 0.547 nan 8.150 nan 0.000 0.507 2068 W N 2.189 123.471 121.300 -0.029 0.000 2.238 2068 W HA 0.449 5.109 4.660 -0.001 0.000 0.321 2068 W C 1.042 177.563 176.519 0.003 0.000 1.293 2068 W CA 0.547 57.875 57.345 -0.027 0.000 1.204 2068 W CB 1.122 30.545 29.460 -0.060 0.000 1.167 2068 W HN 0.944 nan 8.180 nan 0.000 0.553 2069 G N 0.924 109.917 108.800 0.322 0.000 2.531 2069 G HA2 0.334 4.293 3.960 -0.001 0.000 0.253 2069 G HA3 0.334 4.293 3.960 -0.001 0.000 0.253 2069 G C -0.728 174.289 174.900 0.196 0.000 1.439 2069 G CA -0.662 44.564 45.100 0.211 0.000 1.056 2069 G HN 0.261 nan 8.290 nan 0.000 0.555 2070 T N 1.510 116.156 114.554 0.153 0.000 2.749 2070 T HA 0.300 4.649 4.350 -0.001 0.000 0.295 2070 T C 0.136 174.937 174.700 0.168 0.000 0.936 2070 T CA 0.030 62.202 62.100 0.119 0.000 1.060 2070 T CB 0.796 69.710 68.868 0.077 0.000 0.904 2070 T HN 0.425 nan 8.240 nan 0.000 0.500 2071 E N 2.689 122.961 120.200 0.119 0.000 2.404 2071 E HA 0.153 4.503 4.350 -0.001 0.000 0.261 2071 E C 0.063 176.747 176.600 0.140 0.000 1.074 2071 E CA -0.109 56.363 56.400 0.119 0.000 0.917 2071 E CB 0.603 30.303 29.700 0.000 0.000 0.965 2071 E HN 0.521 nan 8.360 nan 0.000 0.433 2072 Q N 1.478 121.384 119.800 0.177 0.000 2.323 2072 Q HA 0.383 4.722 4.340 -0.001 0.000 0.271 2072 Q C -0.872 175.146 176.000 0.030 0.000 1.048 2072 Q CA -0.583 55.314 55.803 0.156 0.000 0.792 2072 Q CB 2.329 31.269 28.738 0.336 0.000 1.280 2072 Q HN 0.285 nan 8.270 nan 0.000 0.441 2073 R N 1.309 121.794 120.500 -0.024 0.000 2.532 2073 R HA 0.336 4.676 4.340 -0.001 0.000 0.295 2073 R C -0.419 175.803 176.300 -0.129 0.000 0.968 2073 R CA -0.799 55.242 56.100 -0.099 0.000 0.916 2073 R CB 1.310 31.557 30.300 -0.089 0.000 1.124 2073 R HN 0.454 nan 8.270 nan 0.000 0.463 2074 E N 0.916 120.986 120.200 -0.218 0.000 2.314 2074 E HA 0.172 4.521 4.350 -0.001 0.000 0.262 2074 E C 0.370 176.883 176.600 -0.145 0.000 1.093 2074 E CA -0.283 55.960 56.400 -0.262 0.000 0.908 2074 E CB 1.253 30.658 29.700 -0.492 0.000 1.091 2074 E HN 0.725 nan 8.360 nan 0.000 0.425 2075 A N 0.823 123.573 122.820 -0.118 0.000 2.169 2075 A HA 0.104 4.423 4.320 -0.001 0.000 0.212 2075 A C 0.878 178.353 177.584 -0.182 0.000 1.153 2075 A CA 0.653 52.624 52.037 -0.110 0.000 0.756 2075 A CB -0.094 18.883 19.000 -0.038 0.000 0.813 2075 A HN 0.326 nan 8.150 nan 0.000 0.471 2076 V N -6.220 113.537 119.914 -0.262 0.000 3.155 2076 V HA 0.845 4.964 4.120 -0.001 0.000 0.313 2076 V C -0.683 175.419 176.094 0.014 0.000 1.162 2076 V CA -1.129 61.038 62.300 -0.221 0.000 1.048 2076 V CB 1.765 33.277 31.823 -0.518 0.000 1.092 2076 V HN 0.258 nan 8.190 nan 0.000 0.447 2077 F N 2.886 122.769 119.950 -0.111 0.000 2.946 2077 F HA 0.571 5.098 4.527 -0.001 0.000 0.375 2077 F C -2.422 173.381 175.800 0.005 0.000 1.320 2077 F CA -1.202 56.801 58.000 0.005 0.000 1.181 2077 F CB 1.875 40.867 39.000 -0.013 0.000 2.051 2077 F HN 0.511 nan 8.300 nan 0.000 0.622 2078 P HA 0.229 nan 4.420 nan 0.000 0.218 2078 P C -1.104 175.727 177.300 -0.781 0.000 1.793 2078 P CA 0.374 63.218 63.100 -0.427 0.000 0.941 2078 P CB -0.470 30.985 31.700 -0.408 0.000 1.919 2079 F N 0.440 120.243 119.950 -0.244 0.000 2.599 2079 F HA 0.481 5.008 4.527 -0.001 0.000 0.311 2079 F C 0.227 176.230 175.800 0.338 0.000 1.076 2079 F CA -0.690 57.273 58.000 -0.062 0.000 0.937 2079 F CB 2.531 41.319 39.000 -0.355 0.000 1.282 2079 F HN -0.030 nan 8.300 nan 0.000 0.460 2080 Q N 1.298 121.457 119.800 0.598 0.000 2.309 2080 Q HA 0.547 4.886 4.340 -0.001 0.000 0.273 2080 Q C -3.353 172.698 176.000 0.085 0.000 1.040 2080 Q CA -2.325 53.703 55.803 0.375 0.000 0.834 2080 Q CB 2.691 31.543 28.738 0.189 0.000 1.345 2080 Q HN 0.187 nan 8.270 nan 0.000 0.414 2081 P HA 0.104 nan 4.420 nan 0.000 0.269 2081 P C 0.353 177.570 177.300 -0.139 0.000 1.215 2081 P CA 1.354 64.191 63.100 -0.438 0.000 0.780 2081 P CB 0.409 31.755 31.700 -0.590 0.000 0.898 2082 G N 0.774 109.525 108.800 -0.081 0.000 2.295 2082 G HA2 -0.078 3.882 3.960 -0.001 0.000 0.287 2082 G HA3 -0.078 3.882 3.960 -0.001 0.000 0.287 2082 G C -0.012 174.884 174.900 -0.007 0.000 1.055 2082 G CA 0.346 45.423 45.100 -0.038 0.000 0.922 2082 G HN 0.843 nan 8.290 nan 0.000 0.503 2083 S N -2.632 113.081 115.700 0.023 0.000 2.596 2083 S HA 0.755 5.225 4.470 -0.001 0.000 0.270 2083 S C -0.519 174.117 174.600 0.060 0.000 1.155 2083 S CA -0.504 57.721 58.200 0.042 0.000 0.827 2083 S CB 2.568 65.808 63.200 0.066 0.000 1.130 2083 S HN 1.084 nan 8.310 nan 0.000 0.467 2084 V N 1.266 121.210 119.914 0.049 0.000 2.498 2084 V HA 0.748 4.868 4.120 -0.001 0.000 0.279 2084 V C 0.462 176.624 176.094 0.113 0.000 1.048 2084 V CA 0.199 62.531 62.300 0.054 0.000 0.967 2084 V CB 0.653 32.487 31.823 0.017 0.000 0.988 2084 V HN 1.249 nan 8.190 nan 0.000 0.473 2085 A N 4.333 127.270 122.820 0.195 0.000 2.393 2085 A HA 0.795 5.115 4.320 -0.001 0.000 0.306 2085 A C -0.693 177.070 177.584 0.299 0.000 1.050 2085 A CA -0.640 51.563 52.037 0.276 0.000 0.724 2085 A CB 1.574 20.870 19.000 0.494 0.000 1.248 2085 A HN 0.819 nan 8.150 nan 0.000 0.424 2086 E N 1.049 121.374 120.200 0.208 0.000 2.222 2086 E HA 0.640 4.990 4.350 -0.001 0.000 0.267 2086 E C -1.160 175.527 176.600 0.145 0.000 0.884 2086 E CA -0.712 55.788 56.400 0.167 0.000 0.764 2086 E CB 1.971 31.714 29.700 0.073 0.000 1.169 2086 E HN 0.879 nan 8.360 nan 0.000 0.413 2087 V N 0.387 120.366 119.914 0.108 0.000 2.823 2087 V HA 0.709 4.828 4.120 -0.001 0.000 0.312 2087 V C -0.823 175.236 176.094 -0.058 0.000 1.072 2087 V CA -0.897 61.405 62.300 0.004 0.000 0.937 2087 V CB 1.390 33.137 31.823 -0.128 0.000 1.013 2087 V HN 0.791 nan 8.190 nan 0.000 0.430 2088 C N 4.884 124.130 119.300 -0.091 0.000 2.340 2088 C HA 0.839 5.299 4.460 -0.001 0.000 0.323 2088 C C -0.305 174.611 174.990 -0.124 0.000 1.260 2088 C CA -0.322 58.642 59.018 -0.091 0.000 1.464 2088 C CB 0.103 27.805 27.740 -0.063 0.000 2.156 2088 C HN 0.790 nan 8.230 nan 0.000 0.476 2089 I N 2.472 122.982 120.570 -0.101 0.000 2.509 2089 I HA 0.737 4.906 4.170 -0.001 0.000 0.293 2089 I C 0.324 176.449 176.117 0.014 0.000 1.020 2089 I CA 0.167 61.419 61.300 -0.080 0.000 1.088 2089 I CB 2.047 39.994 38.000 -0.089 0.000 1.267 2089 I HN 0.638 nan 8.210 nan 0.000 0.430 2090 T N 5.037 119.621 114.554 0.050 0.000 2.841 2090 T HA 0.863 5.213 4.350 -0.001 0.000 0.296 2090 T C -1.624 173.212 174.700 0.228 0.000 1.166 2090 T CA -0.434 61.736 62.100 0.116 0.000 1.007 2090 T CB 1.087 69.960 68.868 0.008 0.000 1.253 2090 T HN 0.441 nan 8.240 nan 0.000 0.511 2091 F N 0.723 120.670 119.950 -0.005 0.000 2.713 2091 F HA 0.816 5.343 4.527 0.000 0.000 0.311 2091 F C -1.570 174.236 175.800 0.010 0.000 1.141 2091 F CA -1.156 56.849 58.000 0.007 0.000 0.939 2091 F CB 0.728 39.745 39.000 0.028 0.000 1.325 2091 F HN 0.670 nan 8.300 nan 0.000 0.453 2092 D N -0.128 120.279 120.400 0.012 0.000 2.732 2092 D HA 0.337 4.977 4.640 -0.001 0.000 0.292 2092 D C 0.434 176.813 176.300 0.131 0.000 1.135 2092 D CA -0.409 53.542 54.000 -0.082 0.000 1.071 2092 D CB 0.742 41.506 40.800 -0.060 0.000 1.457 2092 D HN 0.517 nan 8.370 nan 0.000 0.547 2093 Q N -0.261 119.585 119.800 0.078 0.000 2.234 2093 Q HA -0.023 4.316 4.340 -0.001 0.000 0.206 2093 Q C 1.658 177.714 176.000 0.093 0.000 0.980 2093 Q CA 2.229 58.098 55.803 0.109 0.000 0.869 2093 Q CB -0.816 27.957 28.738 0.059 0.000 0.912 2093 Q HN 0.491 nan 8.270 nan 0.000 0.436 2094 A N 0.025 122.885 122.820 0.066 0.000 1.924 2094 A HA 0.145 4.465 4.320 -0.001 0.000 0.211 2094 A C 0.676 178.289 177.584 0.048 0.000 1.198 2094 A CA 0.576 52.638 52.037 0.043 0.000 0.657 2094 A CB 0.187 19.201 19.000 0.022 0.000 0.852 2094 A HN 0.345 nan 8.150 nan 0.000 0.454 2095 N N -1.321 117.424 118.700 0.075 0.000 2.416 2095 N HA 0.542 5.282 4.740 -0.001 0.000 0.276 2095 N C -1.923 173.677 175.510 0.150 0.000 1.261 2095 N CA -0.464 52.638 53.050 0.087 0.000 0.790 2095 N CB 1.671 40.193 38.487 0.058 0.000 1.554 2095 N HN 0.054 nan 8.380 nan 0.000 0.481 2096 L N 0.693 122.019 121.223 0.171 0.000 2.334 2096 L HA 0.489 4.829 4.340 -0.001 0.000 0.275 2096 L C 0.332 177.241 176.870 0.066 0.000 1.036 2096 L CA -0.074 54.873 54.840 0.179 0.000 0.807 2096 L CB 1.550 43.725 42.059 0.194 0.000 1.231 2096 L HN 0.445 nan 8.230 nan 0.000 0.438 2097 T N 1.952 116.501 114.554 -0.009 0.000 2.792 2097 T HA 0.599 4.949 4.350 -0.001 0.000 0.280 2097 T C -0.713 173.835 174.700 -0.253 0.000 0.990 2097 T CA -0.428 61.590 62.100 -0.136 0.000 0.960 2097 T CB 1.396 70.210 68.868 -0.089 0.000 0.939 2097 T HN 0.180 nan 8.240 nan 0.000 0.439 2098 V N 4.059 123.650 119.914 -0.538 0.000 2.409 2098 V HA 0.494 4.614 4.120 -0.001 0.000 0.291 2098 V C 0.062 175.889 176.094 -0.444 0.000 1.020 2098 V CA -0.881 61.064 62.300 -0.591 0.000 0.848 2098 V CB 1.656 32.919 31.823 -0.933 0.000 0.990 2098 V HN 0.700 nan 8.190 nan 0.000 0.430 2099 K N 4.918 125.186 120.400 -0.219 0.000 2.206 2099 K HA 0.700 5.019 4.320 -0.001 0.000 0.264 2099 K C -0.878 175.723 176.600 0.001 0.000 0.967 2099 K CA -0.569 55.666 56.287 -0.085 0.000 0.844 2099 K CB 1.175 33.631 32.500 -0.073 0.000 1.099 2099 K HN 0.590 nan 8.250 nan 0.000 0.441 2100 L N 4.992 126.284 121.223 0.114 0.000 2.448 2100 L HA 0.371 4.711 4.340 -0.001 0.000 0.258 2100 L C -1.599 175.278 176.870 0.012 0.000 1.104 2100 L CA -2.380 52.532 54.840 0.120 0.000 0.800 2100 L CB 0.691 42.869 42.059 0.199 0.000 1.241 2100 L HN 0.553 nan 8.230 nan 0.000 0.472 2101 P HA -0.170 nan 4.420 nan 0.000 0.217 2101 P C 0.429 177.688 177.300 -0.070 0.000 1.148 2101 P CA 1.161 64.202 63.100 -0.098 0.000 0.828 2101 P CB -0.009 31.566 31.700 -0.208 0.000 0.783 2102 D N -2.038 118.318 120.400 -0.073 0.000 2.336 2102 D HA 0.074 4.714 4.640 -0.001 0.000 0.229 2102 D C 1.426 177.754 176.300 0.045 0.000 1.061 2102 D CA 0.556 54.545 54.000 -0.019 0.000 0.875 2102 D CB -0.971 39.810 40.800 -0.032 0.000 0.904 2102 D HN 0.222 nan 8.370 nan 0.000 0.525 2103 G N -0.089 108.742 108.800 0.051 0.000 2.205 2103 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.261 2103 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.261 2103 G C -0.014 174.947 174.900 0.102 0.000 0.980 2103 G CA 0.283 45.417 45.100 0.057 0.000 0.632 2103 G HN 0.540 nan 8.290 nan 0.000 0.533 2104 Y N 2.673 122.989 120.300 0.026 0.000 2.425 2104 Y HA 0.488 5.038 4.550 -0.000 0.000 0.331 2104 Y C 0.489 176.452 175.900 0.104 0.000 1.157 2104 Y CA 0.195 58.337 58.100 0.070 0.000 1.372 2104 Y CB 0.587 39.100 38.460 0.088 0.000 1.253 2104 Y HN 0.526 nan 8.280 nan 0.000 0.536 2105 E N 6.384 126.328 120.200 -0.426 0.000 2.293 2105 E HA 0.552 4.902 4.350 -0.001 0.000 0.270 2105 E C -1.777 174.613 176.600 -0.351 0.000 0.879 2105 E CA -0.896 55.338 56.400 -0.278 0.000 0.756 2105 E CB 1.928 31.509 29.700 -0.198 0.000 1.208 2105 E HN 0.490 nan 8.360 nan 0.000 0.428 2106 F N -0.447 119.409 119.950 -0.157 0.000 2.650 2106 F HA 0.695 5.222 4.527 -0.000 0.000 0.320 2106 F C -0.969 174.863 175.800 0.053 0.000 1.091 2106 F CA -1.287 56.684 58.000 -0.048 0.000 0.962 2106 F CB 1.550 40.631 39.000 0.136 0.000 1.363 2106 F HN 0.247 nan 8.300 nan 0.000 0.482 2107 K N 0.963 121.514 120.400 0.251 0.000 2.259 2107 K HA 0.588 4.908 4.320 -0.001 0.000 0.249 2107 K C -2.099 174.749 176.600 0.413 0.000 0.942 2107 K CA -0.753 55.640 56.287 0.177 0.000 0.816 2107 K CB 2.618 35.182 32.500 0.107 0.000 1.155 2107 K HN 0.664 nan 8.250 nan 0.000 0.428 2108 F N 2.987 123.037 119.950 0.167 0.000 2.547 2108 F HA 0.382 4.908 4.527 -0.001 0.000 0.316 2108 F C -2.539 173.339 175.800 0.129 0.000 1.121 2108 F CA -2.496 55.627 58.000 0.205 0.000 0.911 2108 F CB 1.635 40.786 39.000 0.252 0.000 1.179 2108 F HN 0.292 nan 8.300 nan 0.000 0.443 2109 P HA 0.004 nan 4.420 nan 0.000 0.266 2109 P C -0.879 176.287 177.300 -0.223 0.000 1.195 2109 P CA 0.114 63.025 63.100 -0.315 0.000 0.768 2109 P CB 0.443 31.929 31.700 -0.357 0.000 0.838 2110 N N 2.768 121.446 118.700 -0.037 0.000 2.807 2110 N HA 0.059 4.798 4.740 -0.001 0.000 0.259 2110 N C 0.656 176.170 175.510 0.007 0.000 1.149 2110 N CA 0.010 53.084 53.050 0.041 0.000 1.042 2110 N CB -0.276 38.272 38.487 0.101 0.000 1.367 2110 N HN 0.181 nan 8.380 nan 0.000 0.516 2111 R N 1.299 121.792 120.500 -0.011 0.000 2.280 2111 R HA 0.053 4.392 4.340 -0.001 0.000 0.207 2111 R C 0.668 176.976 176.300 0.013 0.000 1.043 2111 R CA 0.630 56.724 56.100 -0.009 0.000 1.006 2111 R CB 0.295 30.589 30.300 -0.010 0.000 0.885 2111 R HN 0.306 nan 8.270 nan 0.000 0.467 2112 L N 0.200 121.438 121.223 0.025 0.000 2.640 2112 L HA 0.149 4.489 4.340 -0.001 0.000 0.230 2112 L C -0.322 176.557 176.870 0.016 0.000 1.123 2112 L CA 0.452 55.300 54.840 0.013 0.000 0.900 2112 L CB -0.509 41.553 42.059 0.005 0.000 1.146 2112 L HN 0.179 nan 8.230 nan 0.000 0.484 2113 N N -1.247 117.471 118.700 0.029 0.000 2.721 2113 N HA -0.223 4.516 4.740 -0.001 0.000 0.249 2113 N C -0.374 175.173 175.510 0.062 0.000 1.072 2113 N CA -0.016 53.062 53.050 0.047 0.000 0.710 2113 N CB -1.518 36.989 38.487 0.032 0.000 0.993 2113 N HN 0.045 nan 8.380 nan 0.000 0.547 2114 L N 1.067 122.320 121.223 0.049 0.000 2.490 2114 L HA 0.019 4.359 4.340 -0.001 0.000 0.274 2114 L C 1.474 178.458 176.870 0.190 0.000 1.201 2114 L CA 0.989 55.854 54.840 0.042 0.000 0.869 2114 L CB 0.486 42.486 42.059 -0.099 0.000 1.123 2114 L HN 0.185 nan 8.230 nan 0.000 0.484 2115 E N 2.280 122.598 120.200 0.195 0.000 2.498 2115 E HA 0.477 4.827 4.350 -0.001 0.000 0.203 2115 E C -0.318 176.495 176.600 0.354 0.000 1.013 2115 E CA 0.029 56.594 56.400 0.275 0.000 0.927 2115 E CB 0.656 30.439 29.700 0.138 0.000 1.012 2115 E HN 0.632 nan 8.360 nan 0.000 0.482 2116 A N 1.139 124.134 122.820 0.292 0.000 2.582 2116 A HA 0.503 4.823 4.320 -0.001 0.000 0.297 2116 A C -1.507 176.090 177.584 0.022 0.000 1.059 2116 A CA -0.684 51.515 52.037 0.270 0.000 0.705 2116 A CB 0.911 20.009 19.000 0.165 0.000 1.279 2116 A HN 0.109 nan 8.150 nan 0.000 0.404 2117 I N 1.963 122.528 120.570 -0.007 0.000 2.355 2117 I HA 0.299 4.468 4.170 -0.001 0.000 0.288 2117 I C 0.283 176.434 176.117 0.058 0.000 0.999 2117 I CA -0.343 60.910 61.300 -0.079 0.000 1.163 2117 I CB 1.731 39.617 38.000 -0.190 0.000 1.316 2117 I HN 0.842 nan 8.210 nan 0.000 0.454 2118 N N 3.866 122.613 118.700 0.079 0.000 2.197 2118 N HA 0.074 4.814 4.740 -0.001 0.000 0.201 2118 N C -0.689 174.926 175.510 0.174 0.000 1.148 2118 N CA -0.132 52.985 53.050 0.111 0.000 0.883 2118 N CB 0.673 39.213 38.487 0.088 0.000 1.012 2118 N HN 0.512 nan 8.380 nan 0.000 0.507 2119 Y N 1.282 121.599 120.300 0.029 0.000 2.425 2119 Y HA 0.611 5.160 4.550 -0.001 0.000 0.344 2119 Y C -1.229 174.703 175.900 0.053 0.000 0.969 2119 Y CA -1.108 57.016 58.100 0.040 0.000 1.052 2119 Y CB 1.148 39.623 38.460 0.024 0.000 1.215 2119 Y HN -0.228 nan 8.280 nan 0.000 0.451 2120 M N 5.497 124.752 119.600 -0.576 0.000 2.421 2120 M HA 0.842 5.321 4.480 -0.001 0.000 0.287 2120 M C -2.196 173.740 176.300 -0.606 0.000 1.183 2120 M CA -0.519 54.521 55.300 -0.432 0.000 0.916 2120 M CB 2.080 34.601 32.600 -0.131 0.000 1.701 2120 M HN 0.857 nan 8.290 nan 0.000 0.470 2121 A N 2.886 125.492 122.820 -0.357 0.000 2.488 2121 A HA 0.906 5.226 4.320 -0.001 0.000 0.295 2121 A C -1.629 175.987 177.584 0.052 0.000 1.045 2121 A CA -0.367 51.567 52.037 -0.172 0.000 0.703 2121 A CB 1.452 20.357 19.000 -0.159 0.000 1.271 2121 A HN 1.114 nan 8.150 nan 0.000 0.400 2122 A N 1.859 124.746 122.820 0.112 0.000 2.320 2122 A HA 0.799 5.119 4.320 -0.001 0.000 0.334 2122 A C -0.139 177.567 177.584 0.203 0.000 1.147 2122 A CA -0.219 51.960 52.037 0.236 0.000 0.820 2122 A CB 0.553 19.735 19.000 0.304 0.000 1.218 2122 A HN 1.031 nan 8.150 nan 0.000 0.482 2123 D N 0.187 120.736 120.400 0.248 0.000 2.511 2123 D HA 0.365 5.004 4.640 -0.001 0.000 0.276 2123 D C 1.198 177.606 176.300 0.180 0.000 1.220 2123 D CA 0.157 54.276 54.000 0.200 0.000 1.077 2123 D CB -0.009 40.913 40.800 0.202 0.000 1.126 2123 D HN 0.449 nan 8.370 nan 0.000 0.583 2124 G N -1.341 107.545 108.800 0.144 0.000 2.625 2124 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.214 2124 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.214 2124 G C 0.606 175.578 174.900 0.121 0.000 1.132 2124 G CA 0.275 45.442 45.100 0.111 0.000 0.782 2124 G HN 0.458 nan 8.290 nan 0.000 0.538 2125 D N -1.026 119.485 120.400 0.184 0.000 2.369 2125 D HA 0.125 4.765 4.640 -0.001 0.000 0.211 2125 D C -0.627 175.807 176.300 0.224 0.000 1.077 2125 D CA -0.201 53.918 54.000 0.200 0.000 0.842 2125 D CB 0.532 41.490 40.800 0.264 0.000 0.947 2125 D HN 0.219 nan 8.370 nan 0.000 0.509 2126 F N 1.940 121.892 119.950 0.002 0.000 2.532 2126 F HA 0.269 4.795 4.527 -0.001 0.000 0.365 2126 F C -0.244 175.513 175.800 -0.071 0.000 1.112 2126 F CA -1.189 56.727 58.000 -0.141 0.000 1.082 2126 F CB 0.903 39.824 39.000 -0.133 0.000 1.319 2126 F HN -0.431 nan 8.300 nan 0.000 0.457 2127 K N 7.579 127.773 120.400 -0.344 0.000 2.250 2127 K HA 0.377 4.696 4.320 -0.001 0.000 0.285 2127 K C -0.173 176.109 176.600 -0.530 0.000 1.097 2127 K CA -0.335 55.761 56.287 -0.319 0.000 0.913 2127 K CB 0.275 32.664 32.500 -0.185 0.000 1.179 2127 K HN 0.665 nan 8.250 nan 0.000 0.462 2128 I N 5.336 125.615 120.570 -0.485 0.000 2.668 2128 I HA -0.083 4.086 4.170 -0.001 0.000 0.285 2128 I C 1.144 177.101 176.117 -0.267 0.000 1.168 2128 I CA 0.156 61.187 61.300 -0.447 0.000 1.424 2128 I CB 0.653 38.502 38.000 -0.252 0.000 1.377 2128 I HN 0.566 nan 8.210 nan 0.000 0.560 2129 K N 4.935 125.189 120.400 -0.242 0.000 2.365 2129 K HA 0.203 4.522 4.320 -0.001 0.000 0.195 2129 K C -0.016 176.523 176.600 -0.102 0.000 1.079 2129 K CA 0.436 56.634 56.287 -0.147 0.000 0.979 2129 K CB 0.283 32.704 32.500 -0.132 0.000 0.929 2129 K HN 0.830 nan 8.250 nan 0.000 0.523 2130 C N -2.006 117.230 119.300 -0.106 0.000 3.241 2130 C HA 0.734 5.193 4.460 -0.001 0.000 0.348 2130 C C -0.904 174.028 174.990 -0.097 0.000 1.180 2130 C CA -1.064 57.907 59.018 -0.077 0.000 1.273 2130 C CB 1.093 28.798 27.740 -0.059 0.000 1.620 2130 C HN -0.110 nan 8.230 nan 0.000 0.510 2131 V N 1.964 121.814 119.914 -0.106 0.000 2.623 2131 V HA 0.895 5.014 4.120 -0.001 0.000 0.304 2131 V C 0.319 176.236 176.094 -0.295 0.000 1.054 2131 V CA 0.273 62.441 62.300 -0.220 0.000 0.882 2131 V CB 1.580 33.276 31.823 -0.210 0.000 1.002 2131 V HN 1.581 nan 8.190 nan 0.000 0.424 2132 A N 4.253 126.818 122.820 -0.425 0.000 2.401 2132 A HA 0.987 5.307 4.320 -0.001 0.000 0.310 2132 A C -1.475 175.777 177.584 -0.552 0.000 1.075 2132 A CA -0.427 51.419 52.037 -0.318 0.000 0.746 2132 A CB 1.366 20.295 19.000 -0.119 0.000 1.277 2132 A HN 0.630 nan 8.150 nan 0.000 0.425 2133 F N 1.886 121.842 119.950 0.011 0.000 2.460 2133 F HA 0.563 5.089 4.527 -0.001 0.000 0.341 2133 F C -0.172 175.634 175.800 0.010 0.000 1.130 2133 F CA -0.562 57.448 58.000 0.016 0.000 0.962 2133 F CB 2.120 41.132 39.000 0.020 0.000 1.171 2133 F HN 0.697 nan 8.300 nan 0.000 0.436 2134 D N 0.000 120.480 120.400 0.133 0.000 6.856 2134 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 2134 D CA 0.000 54.048 54.000 0.080 0.000 0.868 2134 D CB 0.000 40.826 40.800 0.044 0.000 0.688 2134 D HN 0.000 nan 8.370 nan 0.000 0.683