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 2xmk_1_B DATA FIRST_RESID 2002 DATA SEQUENCE TIQLTVPTIA CEACAEAVTK AVQNEDAQAT VQVDLTSKKV TITSALGEEQ DATA SEQUENCE LRTAIASAGH EVE 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2002 T C 0.000 174.698 174.700 -0.003 0.000 1.109 2002 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 2002 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 2003 I N 1.202 121.770 120.570 -0.003 0.000 2.377 2003 I HA 0.539 4.717 4.170 0.013 0.000 0.293 2003 I C -0.062 176.053 176.117 -0.004 0.000 0.987 2003 I CA -0.647 60.651 61.300 -0.003 0.000 1.185 2003 I CB 1.934 39.933 38.000 -0.002 0.000 1.341 2003 I HN 0.676 nan 8.210 nan 0.000 0.455 2004 Q N 6.570 126.368 119.800 -0.004 0.000 2.340 2004 Q HA 0.703 5.051 4.340 0.013 0.000 0.268 2004 Q C -1.798 174.200 176.000 -0.005 0.000 1.031 2004 Q CA -0.636 55.164 55.803 -0.005 0.000 0.804 2004 Q CB 2.077 30.812 28.738 -0.005 0.000 1.286 2004 Q HN 0.590 nan 8.270 nan 0.000 0.448 2005 L N 1.590 122.810 121.223 -0.006 0.000 2.333 2005 L HA 0.632 4.980 4.340 0.013 0.000 0.263 2005 L C -0.589 176.276 176.870 -0.008 0.000 1.014 2005 L CA -0.917 53.920 54.840 -0.005 0.000 0.820 2005 L CB 2.666 44.723 42.059 -0.003 0.000 1.352 2005 L HN 0.584 nan 8.230 nan 0.000 0.421 2006 T N 1.218 115.770 114.554 -0.005 0.000 2.779 2006 T HA 0.509 4.866 4.350 0.013 0.000 0.280 2006 T C -0.407 174.291 174.700 -0.003 0.000 0.987 2006 T CA -0.363 61.734 62.100 -0.006 0.000 0.966 2006 T CB 1.610 70.476 68.868 -0.002 0.000 0.933 2006 T HN 0.241 nan 8.240 nan 0.000 0.442 2007 V N 6.479 126.386 119.914 -0.012 0.000 2.383 2007 V HA 0.237 4.365 4.120 0.013 0.000 0.264 2007 V C -1.949 174.141 176.094 -0.007 0.000 1.001 2007 V CA -1.521 60.773 62.300 -0.010 0.000 0.828 2007 V CB 1.123 32.918 31.823 -0.047 0.000 1.069 2007 V HN 0.603 nan 8.190 nan 0.000 0.451 2008 P HA -0.100 nan 4.420 nan 0.000 0.222 2008 P C 1.549 178.871 177.300 0.037 0.000 1.147 2008 P CA 1.333 64.445 63.100 0.020 0.000 0.790 2008 P CB 0.079 31.793 31.700 0.023 0.000 0.780 2009 T N -4.090 110.516 114.554 0.086 0.000 3.129 2009 T HA 0.149 4.506 4.350 0.013 0.000 0.251 2009 T C 0.737 175.513 174.700 0.127 0.000 1.117 2009 T CA -0.127 62.061 62.100 0.147 0.000 1.034 2009 T CB -0.893 68.118 68.868 0.238 0.000 0.968 2009 T HN -0.003 nan 8.240 nan 0.000 0.526 2010 I N 2.148 122.693 120.570 -0.041 0.000 2.483 2010 I HA 0.238 4.415 4.170 0.013 0.000 0.291 2010 I C 1.444 177.542 176.117 -0.031 0.000 1.112 2010 I CA -0.421 60.802 61.300 -0.129 0.000 1.350 2010 I CB 0.632 38.522 38.000 -0.184 0.000 1.419 2010 I HN 0.277 nan 8.210 nan 0.000 0.523 2011 A N 6.323 129.147 122.820 0.007 0.000 2.115 2011 A HA 0.183 4.511 4.320 0.013 0.000 0.211 2011 A C 0.703 178.290 177.584 0.005 0.000 1.169 2011 A CA 0.564 52.611 52.037 0.016 0.000 0.787 2011 A CB -0.004 19.019 19.000 0.037 0.000 0.858 2011 A HN 0.833 nan 8.150 nan 0.000 0.474 2012 C N -3.990 115.308 119.300 -0.002 0.000 3.249 2012 C HA 0.668 5.136 4.460 0.013 0.000 0.350 2012 C C 1.003 175.986 174.990 -0.011 0.000 1.431 2012 C CA 0.104 59.120 59.018 -0.003 0.000 1.209 2012 C CB 0.845 28.589 27.740 0.006 0.000 1.546 2012 C HN 0.273 nan 8.230 nan 0.000 0.450 2013 E N 1.248 121.443 120.200 -0.008 0.000 2.118 2013 E HA -0.040 4.318 4.350 0.013 0.000 0.195 2013 E C 2.036 178.631 176.600 -0.008 0.000 0.992 2013 E CA 2.571 58.965 56.400 -0.010 0.000 0.804 2013 E CB -0.436 29.260 29.700 -0.006 0.000 0.741 2013 E HN 0.936 nan 8.360 nan 0.000 0.458 2014 A N -0.305 122.516 122.820 0.002 0.000 1.933 2014 A HA -0.202 4.125 4.320 0.013 0.000 0.218 2014 A C 2.537 180.129 177.584 0.014 0.000 1.175 2014 A CA 1.521 53.564 52.037 0.010 0.000 0.628 2014 A CB -0.930 18.081 19.000 0.018 0.000 0.814 2014 A HN 0.499 nan 8.150 nan 0.000 0.444 2015 C N -1.180 118.124 119.300 0.008 0.000 2.466 2015 C HA 0.144 4.612 4.460 0.013 0.000 0.278 2015 C C 3.297 178.240 174.990 -0.079 0.000 1.288 2015 C CA 0.507 59.518 59.018 -0.012 0.000 1.722 2015 C CB -1.311 26.400 27.740 -0.048 0.000 2.017 2015 C HN 0.715 nan 8.230 nan 0.000 0.488 2016 A N 1.089 123.867 122.820 -0.069 0.000 1.908 2016 A HA -0.186 4.142 4.320 0.013 0.000 0.218 2016 A C 2.092 179.651 177.584 -0.040 0.000 1.181 2016 A CA 2.321 54.319 52.037 -0.066 0.000 0.627 2016 A CB -0.704 18.268 19.000 -0.046 0.000 0.818 2016 A HN 0.567 nan 8.150 nan 0.000 0.445 2017 E N -0.858 119.330 120.200 -0.021 0.000 2.077 2017 E HA -0.055 4.302 4.350 0.013 0.000 0.193 2017 E C 2.491 179.091 176.600 0.000 0.000 0.989 2017 E CA 1.120 57.515 56.400 -0.008 0.000 0.800 2017 E CB -0.832 28.868 29.700 -0.000 0.000 0.746 2017 E HN 0.816 nan 8.360 nan 0.000 0.452 2018 A N 0.458 123.285 122.820 0.010 0.000 1.898 2018 A HA -0.111 4.217 4.320 0.013 0.000 0.216 2018 A C 2.567 180.169 177.584 0.029 0.000 1.181 2018 A CA 1.568 53.624 52.037 0.033 0.000 0.620 2018 A CB -0.709 18.334 19.000 0.072 0.000 0.819 2018 A HN 0.329 nan 8.150 nan 0.000 0.442 2019 V N -0.117 119.796 119.914 -0.002 0.000 2.343 2019 V HA -0.232 3.896 4.120 0.013 0.000 0.247 2019 V C 2.740 178.829 176.094 -0.008 0.000 1.051 2019 V CA 2.457 64.749 62.300 -0.013 0.000 1.036 2019 V CB -1.272 30.496 31.823 -0.092 0.000 0.654 2019 V HN 0.612 nan 8.190 nan 0.000 0.451 2020 T N -0.328 114.217 114.554 -0.014 0.000 2.684 2020 T HA -0.237 4.121 4.350 0.013 0.000 0.267 2020 T C 1.940 176.640 174.700 0.000 0.000 1.036 2020 T CA 1.667 63.762 62.100 -0.008 0.000 1.148 2020 T CB -0.228 68.634 68.868 -0.010 0.000 0.863 2020 T HN 0.469 nan 8.240 nan 0.000 0.436 2021 K N 0.932 121.335 120.400 0.005 0.000 2.148 2021 K HA 0.098 4.426 4.320 0.013 0.000 0.204 2021 K C 2.648 179.256 176.600 0.012 0.000 1.050 2021 K CA 0.976 57.268 56.287 0.009 0.000 0.942 2021 K CB -0.232 32.274 32.500 0.011 0.000 0.724 2021 K HN 0.274 nan 8.250 nan 0.000 0.446 2022 A N 1.006 123.837 122.820 0.018 0.000 1.902 2022 A HA -0.128 4.200 4.320 0.013 0.000 0.217 2022 A C 2.346 179.939 177.584 0.015 0.000 1.181 2022 A CA 1.397 53.447 52.037 0.022 0.000 0.623 2022 A CB -0.637 18.386 19.000 0.037 0.000 0.818 2022 A HN 0.062 nan 8.150 nan 0.000 0.443 2023 V N -0.065 119.856 119.914 0.011 0.000 2.295 2023 V HA -0.312 3.816 4.120 0.013 0.000 0.246 2023 V C 2.568 178.665 176.094 0.005 0.000 1.049 2023 V CA 2.271 64.575 62.300 0.007 0.000 1.024 2023 V CB -0.913 30.911 31.823 0.002 0.000 0.648 2023 V HN 0.657 nan 8.190 nan 0.000 0.447 2024 Q N -0.284 119.519 119.800 0.004 0.000 2.291 2024 Q HA -0.187 4.160 4.340 0.013 0.000 0.205 2024 Q C 2.008 178.011 176.000 0.005 0.000 0.970 2024 Q CA 1.269 57.075 55.803 0.004 0.000 0.876 2024 Q CB -0.294 28.445 28.738 0.003 0.000 0.935 2024 Q HN 0.624 nan 8.270 nan 0.000 0.455 2025 N N 0.061 118.765 118.700 0.006 0.000 2.381 2025 N HA -0.125 4.622 4.740 0.013 0.000 0.182 2025 N C 1.147 176.661 175.510 0.006 0.000 1.025 2025 N CA 1.075 54.129 53.050 0.006 0.000 0.888 2025 N CB 0.309 38.801 38.487 0.008 0.000 0.965 2025 N HN 0.074 nan 8.380 nan 0.000 0.438 2026 E N -1.523 118.681 120.200 0.006 0.000 2.330 2026 E HA 0.086 4.444 4.350 0.013 0.000 0.200 2026 E C -0.494 176.108 176.600 0.004 0.000 0.922 2026 E CA 0.204 56.607 56.400 0.005 0.000 0.935 2026 E CB 0.430 30.134 29.700 0.005 0.000 0.917 2026 E HN 0.394 nan 8.360 nan 0.000 0.491 2027 D N -0.975 119.427 120.400 0.003 0.000 2.402 2027 D HA 0.439 5.086 4.640 0.013 0.000 0.252 2027 D C 0.465 176.766 176.300 0.002 0.000 1.294 2027 D CA 0.199 54.200 54.000 0.002 0.000 0.948 2027 D CB 1.059 41.860 40.800 0.002 0.000 1.202 2027 D HN 0.055 nan 8.370 nan 0.000 0.561 2028 A N 3.161 125.982 122.820 0.002 0.000 2.019 2028 A HA -0.167 4.160 4.320 0.013 0.000 0.219 2028 A C 1.622 179.206 177.584 0.001 0.000 1.164 2028 A CA 1.292 53.330 52.037 0.002 0.000 0.644 2028 A CB -0.066 18.935 19.000 0.002 0.000 0.805 2028 A HN 0.487 nan 8.150 nan 0.000 0.449 2029 Q N -0.415 119.386 119.800 0.001 0.000 2.403 2029 Q HA 0.444 4.792 4.340 0.013 0.000 0.203 2029 Q C 0.662 176.661 176.000 -0.001 0.000 0.932 2029 Q CA 0.520 56.323 55.803 -0.000 0.000 0.945 2029 Q CB -0.213 28.525 28.738 -0.000 0.000 1.045 2029 Q HN 0.603 nan 8.270 nan 0.000 0.511 2030 A N 0.756 123.575 122.820 -0.000 0.000 2.483 2030 A HA 0.396 4.724 4.320 0.013 0.000 0.238 2030 A C 0.326 177.909 177.584 -0.002 0.000 1.070 2030 A CA 0.109 52.146 52.037 -0.001 0.000 0.770 2030 A CB 0.103 19.102 19.000 -0.001 0.000 1.008 2030 A HN 0.283 nan 8.150 nan 0.000 0.497 2031 T N -0.894 113.658 114.554 -0.003 0.000 2.856 2031 T HA 0.665 5.023 4.350 0.013 0.000 0.283 2031 T C -0.662 174.035 174.700 -0.006 0.000 1.008 2031 T CA -0.698 61.399 62.100 -0.004 0.000 0.997 2031 T CB 1.346 70.212 68.868 -0.004 0.000 0.992 2031 T HN 0.749 nan 8.240 nan 0.000 0.454 2032 V N 2.826 122.736 119.914 -0.008 0.000 2.686 2032 V HA 0.592 4.719 4.120 0.013 0.000 0.306 2032 V C -0.757 175.329 176.094 -0.013 0.000 1.065 2032 V CA -0.777 61.516 62.300 -0.011 0.000 0.894 2032 V CB 1.783 33.598 31.823 -0.013 0.000 1.004 2032 V HN 0.983 nan 8.190 nan 0.000 0.424 2033 Q N 2.949 122.740 119.800 -0.014 0.000 2.353 2033 Q HA 0.720 5.067 4.340 0.013 0.000 0.268 2033 Q C -1.911 174.078 176.000 -0.020 0.000 1.045 2033 Q CA -0.433 55.361 55.803 -0.015 0.000 0.811 2033 Q CB 2.426 31.157 28.738 -0.011 0.000 1.305 2033 Q HN 0.595 nan 8.270 nan 0.000 0.447 2034 V N 3.590 123.490 119.914 -0.023 0.000 2.588 2034 V HA 0.315 4.442 4.120 0.013 0.000 0.304 2034 V C -0.423 175.657 176.094 -0.024 0.000 1.042 2034 V CA -0.872 61.411 62.300 -0.029 0.000 0.877 2034 V CB 1.873 33.672 31.823 -0.040 0.000 0.996 2034 V HN 0.728 nan 8.190 nan 0.000 0.425 2035 D N 3.714 124.101 120.400 -0.022 0.000 2.274 2035 D HA 0.339 4.986 4.640 0.013 0.000 0.239 2035 D C 0.690 176.978 176.300 -0.020 0.000 1.104 2035 D CA -0.355 53.634 54.000 -0.018 0.000 0.840 2035 D CB 1.953 42.745 40.800 -0.014 0.000 1.100 2035 D HN 0.465 nan 8.370 nan 0.000 0.477 2036 L N 2.647 123.860 121.223 -0.018 0.000 2.478 2036 L HA -0.038 4.309 4.340 0.013 0.000 0.223 2036 L C 2.089 178.951 176.870 -0.013 0.000 1.140 2036 L CA 0.591 55.420 54.840 -0.018 0.000 0.842 2036 L CB 0.048 42.098 42.059 -0.015 0.000 0.953 2036 L HN 0.392 nan 8.230 nan 0.000 0.452 2037 T N -1.471 113.077 114.554 -0.010 0.000 3.021 2037 T HA -0.060 4.298 4.350 0.013 0.000 0.245 2037 T C 2.041 176.737 174.700 -0.007 0.000 1.028 2037 T CA 1.191 63.287 62.100 -0.007 0.000 1.139 2037 T CB 0.180 69.045 68.868 -0.005 0.000 0.884 2037 T HN 0.427 nan 8.240 nan 0.000 0.457 2038 S N 1.053 116.748 115.700 -0.008 0.000 2.461 2038 S HA 0.012 4.490 4.470 0.013 0.000 0.228 2038 S C 0.884 175.478 174.600 -0.010 0.000 1.005 2038 S CA 0.384 58.579 58.200 -0.008 0.000 0.942 2038 S CB -0.179 63.017 63.200 -0.008 0.000 0.776 2038 S HN 0.292 nan 8.310 nan 0.000 0.514 2039 K N -0.025 120.366 120.400 -0.015 0.000 3.341 2039 K HA -0.126 4.201 4.320 0.013 0.000 0.305 2039 K C -0.779 175.808 176.600 -0.023 0.000 1.270 2039 K CA 0.944 57.218 56.287 -0.021 0.000 0.897 2039 K CB -2.315 30.176 32.500 -0.016 0.000 1.264 2039 K HN 0.604 nan 8.250 nan 0.000 0.468 2040 K N 1.011 121.400 120.400 -0.019 0.000 2.276 2040 K HA 0.368 4.696 4.320 0.013 0.000 0.283 2040 K C 0.166 176.752 176.600 -0.022 0.000 1.044 2040 K CA -0.366 55.910 56.287 -0.017 0.000 0.944 2040 K CB 1.347 33.840 32.500 -0.012 0.000 1.012 2040 K HN -0.133 nan 8.250 nan 0.000 0.472 2041 V N 3.338 123.239 119.914 -0.023 0.000 2.357 2041 V HA 0.184 4.311 4.120 0.013 0.000 0.284 2041 V C -0.342 175.742 176.094 -0.017 0.000 1.018 2041 V CA -0.725 61.560 62.300 -0.025 0.000 0.841 2041 V CB 1.603 33.406 31.823 -0.032 0.000 0.991 2041 V HN 0.754 nan 8.190 nan 0.000 0.437 2042 T N 6.887 121.432 114.554 -0.015 0.000 2.758 2042 T HA 0.693 5.051 4.350 0.013 0.000 0.285 2042 T C -0.294 174.400 174.700 -0.010 0.000 0.981 2042 T CA -0.084 62.009 62.100 -0.011 0.000 0.965 2042 T CB 0.734 69.596 68.868 -0.009 0.000 0.927 2042 T HN 0.393 nan 8.240 nan 0.000 0.448 2043 I N 2.550 123.115 120.570 -0.008 0.000 2.465 2043 I HA 0.354 4.532 4.170 0.013 0.000 0.291 2043 I C 0.038 176.152 176.117 -0.004 0.000 1.014 2043 I CA -0.748 60.548 61.300 -0.006 0.000 1.093 2043 I CB 2.207 40.204 38.000 -0.005 0.000 1.267 2043 I HN 0.453 nan 8.210 nan 0.000 0.431 2044 T N 4.068 118.620 114.554 -0.004 0.000 2.788 2044 T HA 0.514 4.872 4.350 0.013 0.000 0.296 2044 T C -0.414 174.284 174.700 -0.002 0.000 1.009 2044 T CA -0.467 61.631 62.100 -0.003 0.000 0.949 2044 T CB 0.994 69.860 68.868 -0.003 0.000 0.946 2044 T HN 0.609 nan 8.240 nan 0.000 0.453 2045 S N 1.188 116.887 115.700 -0.001 0.000 2.565 2045 S HA 0.636 5.113 4.470 0.013 0.000 0.269 2045 S C 1.002 175.602 174.600 -0.000 0.000 1.153 2045 S CA -0.109 58.090 58.200 -0.001 0.000 0.835 2045 S CB 0.986 64.186 63.200 -0.000 0.000 1.122 2045 S HN 0.648 nan 8.310 nan 0.000 0.462 2046 A N 2.169 124.989 122.820 0.000 0.000 2.067 2046 A HA 0.291 4.618 4.320 0.013 0.000 0.219 2046 A C 0.774 178.358 177.584 0.001 0.000 1.158 2046 A CA 0.692 52.729 52.037 0.000 0.000 0.661 2046 A CB -0.682 18.318 19.000 0.001 0.000 0.801 2046 A HN 0.688 nan 8.150 nan 0.000 0.452 2047 L N -0.302 120.921 121.223 0.001 0.000 2.436 2047 L HA 0.441 4.788 4.340 0.013 0.000 0.265 2047 L C 1.138 178.008 176.870 0.001 0.000 1.168 2047 L CA -0.482 54.359 54.840 0.001 0.000 0.815 2047 L CB 0.656 42.716 42.059 0.002 0.000 1.109 2047 L HN 0.290 nan 8.230 nan 0.000 0.462 2048 G N 0.085 108.886 108.800 0.002 0.000 2.562 2048 G HA2 0.101 4.068 3.960 0.013 0.000 0.275 2048 G HA3 0.101 4.068 3.960 0.013 0.000 0.275 2048 G C 0.574 175.475 174.900 0.002 0.000 1.196 2048 G CA -0.335 44.766 45.100 0.001 0.000 0.908 2048 G HN 0.862 nan 8.290 nan 0.000 0.524 2049 E N -0.027 120.174 120.200 0.002 0.000 2.058 2049 E HA -0.193 4.165 4.350 0.013 0.000 0.194 2049 E C 2.586 179.188 176.600 0.003 0.000 0.997 2049 E CA 1.974 58.375 56.400 0.002 0.000 0.801 2049 E CB -0.130 29.571 29.700 0.002 0.000 0.746 2049 E HN 0.659 nan 8.360 nan 0.000 0.450 2050 E N 0.905 121.107 120.200 0.003 0.000 2.085 2050 E HA -0.279 4.078 4.350 0.013 0.000 0.194 2050 E C 1.806 178.409 176.600 0.005 0.000 0.994 2050 E CA 1.700 58.102 56.400 0.004 0.000 0.801 2050 E CB -0.824 28.878 29.700 0.003 0.000 0.743 2050 E HN 0.502 nan 8.360 nan 0.000 0.453 2051 Q N -0.524 119.278 119.800 0.004 0.000 2.124 2051 Q HA -0.009 4.338 4.340 0.013 0.000 0.202 2051 Q C 2.544 178.547 176.000 0.006 0.000 0.977 2051 Q CA 1.425 57.230 55.803 0.005 0.000 0.850 2051 Q CB -0.215 28.525 28.738 0.004 0.000 0.901 2051 Q HN 0.567 nan 8.270 nan 0.000 0.429 2052 L N -0.009 121.217 121.223 0.005 0.000 2.056 2052 L HA -0.181 4.167 4.340 0.013 0.000 0.207 2052 L C 2.478 179.354 176.870 0.009 0.000 1.078 2052 L CA 1.170 56.014 54.840 0.006 0.000 0.749 2052 L CB -0.333 41.728 42.059 0.004 0.000 0.901 2052 L HN 0.142 nan 8.230 nan 0.000 0.433 2053 R N -0.634 119.871 120.500 0.009 0.000 2.091 2053 R HA -0.148 4.200 4.340 0.013 0.000 0.238 2053 R C 2.297 178.606 176.300 0.014 0.000 1.136 2053 R CA 1.953 58.060 56.100 0.011 0.000 0.959 2053 R CB -0.711 29.595 30.300 0.009 0.000 0.856 2053 R HN 0.329 nan 8.270 nan 0.000 0.437 2054 T N 0.755 115.316 114.554 0.011 0.000 2.746 2054 T HA -0.143 4.215 4.350 0.013 0.000 0.267 2054 T C 1.929 176.637 174.700 0.014 0.000 1.039 2054 T CA 1.444 63.550 62.100 0.011 0.000 1.142 2054 T CB -0.242 68.630 68.868 0.008 0.000 0.866 2054 T HN 0.401 nan 8.240 nan 0.000 0.444 2055 A N 1.003 123.831 122.820 0.014 0.000 1.902 2055 A HA -0.003 4.325 4.320 0.013 0.000 0.217 2055 A C 2.284 179.883 177.584 0.026 0.000 1.181 2055 A CA 1.205 53.252 52.037 0.017 0.000 0.623 2055 A CB -0.723 18.285 19.000 0.014 0.000 0.818 2055 A HN 0.523 nan 8.150 nan 0.000 0.443 2056 I N -0.381 120.207 120.570 0.030 0.000 2.252 2056 I HA -0.226 3.951 4.170 0.013 0.000 0.245 2056 I C 2.957 179.112 176.117 0.063 0.000 1.102 2056 I CA 0.975 62.305 61.300 0.049 0.000 1.385 2056 I CB -0.334 37.690 38.000 0.039 0.000 1.064 2056 I HN 0.343 nan 8.210 nan 0.000 0.414 2057 A N -0.292 122.553 122.820 0.043 0.000 1.902 2057 A HA -0.229 4.098 4.320 0.013 0.000 0.217 2057 A C 2.480 180.077 177.584 0.021 0.000 1.181 2057 A CA 2.141 54.199 52.037 0.035 0.000 0.623 2057 A CB -0.791 18.222 19.000 0.023 0.000 0.818 2057 A HN 0.366 nan 8.150 nan 0.000 0.443 2058 S N -0.486 115.225 115.700 0.018 0.000 2.399 2058 S HA -0.008 4.470 4.470 0.013 0.000 0.231 2058 S C 1.880 176.485 174.600 0.009 0.000 1.022 2058 S CA 1.250 59.456 58.200 0.010 0.000 0.983 2058 S CB -0.369 62.837 63.200 0.010 0.000 0.803 2058 S HN 0.791 nan 8.310 nan 0.000 0.480 2059 A N -0.352 122.483 122.820 0.024 0.000 2.235 2059 A HA 0.466 4.794 4.320 0.013 0.000 0.208 2059 A C 1.565 179.152 177.584 0.005 0.000 1.172 2059 A CA 0.933 52.990 52.037 0.032 0.000 0.786 2059 A CB -0.861 18.177 19.000 0.064 0.000 0.804 2059 A HN 1.227 nan 8.150 nan 0.000 0.479 2060 G N -1.743 107.041 108.800 -0.026 0.000 2.163 2060 G HA2 -0.153 3.814 3.960 0.013 0.000 0.213 2060 G HA3 -0.153 3.814 3.960 0.013 0.000 0.213 2060 G C -0.139 174.617 174.900 -0.239 0.000 0.991 2060 G CA 0.084 45.110 45.100 -0.124 0.000 0.653 2060 G HN 0.624 nan 8.290 nan 0.000 0.518 2061 H N 0.942 120.012 119.070 -0.000 0.000 2.589 2061 H HA 0.621 5.177 4.556 -0.000 0.000 0.335 2061 H C 0.418 175.746 175.328 -0.000 0.000 1.019 2061 H CA 0.328 56.376 56.048 -0.000 0.000 1.213 2061 H CB 1.408 31.170 29.762 -0.000 0.000 1.472 2061 H HN 0.646 nan 8.280 nan 0.000 0.508 2062 E N 2.598 122.858 120.200 0.100 0.000 2.383 2062 E HA 0.393 4.750 4.350 0.013 0.000 0.264 2062 E C -0.334 176.303 176.600 0.061 0.000 1.050 2062 E CA -0.561 55.876 56.400 0.060 0.000 0.896 2062 E CB 0.899 30.621 29.700 0.036 0.000 0.982 2062 E HN 0.347 nan 8.360 nan 0.000 0.424 2063 V N 3.135 123.073 119.914 0.040 0.000 2.398 2063 V HA 0.320 4.447 4.120 0.013 0.000 0.286 2063 V C 0.635 176.741 176.094 0.019 0.000 1.026 2063 V CA -0.987 61.330 62.300 0.027 0.000 0.868 2063 V CB 1.396 33.232 31.823 0.022 0.000 0.982 2063 V HN 0.898 nan 8.190 nan 0.000 0.443 2064 E N 0.000 120.209 120.200 0.015 0.000 2.725 2064 E HA 0.000 4.358 4.350 0.013 0.000 0.291 2064 E CA 0.000 56.407 56.400 0.011 0.000 0.976 2064 E CB 0.000 29.705 29.700 0.008 0.000 0.812 2064 E HN 0.000 nan 8.360 nan 0.000 0.440