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 2dlb_1_A DATA FIRST_RESID 2002 DATA SEQUENCE AGYLNNIALN LEIVLKNKAD SPEVSETLVT RICENLLLSK EVSFLKADGS DATA SEQUENCE VENFKLSDXE YEITNTEELP 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 0.000 2002 A C 0.000 177.497 177.584 -0.145 0.000 0.000 2002 A CA 0.000 51.974 52.037 -0.106 0.000 0.000 2002 A CB 0.000 18.859 19.000 -0.235 0.000 0.000 2003 G N -0.770 107.881 108.800 -0.248 0.000 2.420 2003 G HA2 0.599 4.552 3.960 -0.011 0.000 0.284 2003 G HA3 0.599 4.552 3.960 -0.011 0.000 0.284 2003 G C -1.175 173.434 174.900 -0.486 0.000 1.177 2003 G CA -0.195 44.784 45.100 -0.201 0.000 0.841 2003 G HN 0.634 nan 8.290 nan 0.000 0.527 2004 Y N -0.421 119.885 120.300 0.011 0.000 2.492 2004 Y HA 0.473 5.016 4.550 -0.011 0.000 0.346 2004 Y C -0.115 175.793 175.900 0.015 0.000 0.997 2004 Y CA -0.817 57.290 58.100 0.011 0.000 1.025 2004 Y CB 2.589 41.055 38.460 0.010 0.000 1.263 2004 Y HN 0.541 nan 8.280 nan 0.000 0.454 2005 L N 3.814 125.130 121.223 0.155 0.000 2.317 2005 L HA 0.602 4.935 4.340 -0.011 0.000 0.281 2005 L C -1.144 175.791 176.870 0.108 0.000 1.024 2005 L CA -0.371 54.532 54.840 0.104 0.000 0.810 2005 L CB 0.784 42.881 42.059 0.063 0.000 1.240 2005 L HN 0.696 nan 8.230 nan 0.000 0.427 2006 N N 3.944 122.693 118.700 0.082 0.000 2.284 2006 N HA 0.379 5.112 4.740 -0.011 0.000 0.300 2006 N C -1.493 174.040 175.510 0.039 0.000 1.047 2006 N CA -0.733 52.349 53.050 0.054 0.000 0.821 2006 N CB 1.813 40.322 38.487 0.037 0.000 1.337 2006 N HN 0.618 nan 8.380 nan 0.000 0.482 2007 N N 1.981 120.696 118.700 0.025 0.000 2.408 2007 N HA 0.462 5.196 4.740 -0.011 0.000 0.280 2007 N C -0.768 174.739 175.510 -0.005 0.000 1.002 2007 N CA -0.269 52.789 53.050 0.015 0.000 0.907 2007 N CB 1.897 40.394 38.487 0.017 0.000 1.161 2007 N HN 0.401 nan 8.380 nan 0.000 0.488 2008 I N 1.113 121.670 120.570 -0.022 0.000 2.465 2008 I HA 0.382 4.545 4.170 -0.011 0.000 0.291 2008 I C 0.157 176.247 176.117 -0.046 0.000 1.014 2008 I CA -0.842 60.429 61.300 -0.047 0.000 1.093 2008 I CB 1.825 39.773 38.000 -0.088 0.000 1.267 2008 I HN 0.415 nan 8.210 nan 0.000 0.431 2009 A N 7.457 130.254 122.820 -0.039 0.000 2.309 2009 A HA 0.768 5.082 4.320 -0.011 0.000 0.290 2009 A C -0.495 177.064 177.584 -0.041 0.000 1.206 2009 A CA -0.338 51.682 52.037 -0.028 0.000 0.850 2009 A CB 0.021 19.011 19.000 -0.017 0.000 1.118 2009 A HN 0.700 nan 8.150 nan 0.000 0.523 2010 L N 3.013 124.218 121.223 -0.030 0.000 2.305 2010 L HA 0.362 4.696 4.340 -0.011 0.000 0.284 2010 L C -0.480 176.398 176.870 0.014 0.000 1.013 2010 L CA -0.459 54.366 54.840 -0.025 0.000 0.819 2010 L CB 1.412 43.464 42.059 -0.012 0.000 1.227 2010 L HN 0.749 nan 8.230 nan 0.000 0.417 2011 N N 4.821 123.527 118.700 0.010 0.000 2.501 2011 N HA 0.555 5.288 4.740 -0.011 0.000 0.245 2011 N C -1.056 174.476 175.510 0.038 0.000 0.974 2011 N CA -0.454 52.611 53.050 0.024 0.000 0.941 2011 N CB 1.350 39.843 38.487 0.011 0.000 1.122 2011 N HN 0.397 nan 8.380 nan 0.000 0.507 2012 L N 0.969 122.228 121.223 0.060 0.000 2.334 2012 L HA 0.557 4.891 4.340 -0.011 0.000 0.272 2012 L C 0.031 176.935 176.870 0.056 0.000 1.020 2012 L CA -0.845 54.040 54.840 0.074 0.000 0.812 2012 L CB 1.595 43.717 42.059 0.105 0.000 1.264 2012 L HN 0.403 nan 8.230 nan 0.000 0.439 2013 E N 2.291 122.522 120.200 0.051 0.000 2.199 2013 E HA 0.574 4.918 4.350 -0.011 0.000 0.265 2013 E C -1.171 175.452 176.600 0.037 0.000 0.882 2013 E CA -0.472 55.953 56.400 0.041 0.000 0.759 2013 E CB 1.638 31.358 29.700 0.033 0.000 1.148 2013 E HN 0.459 nan 8.360 nan 0.000 0.412 2014 I N 0.862 121.450 120.570 0.029 0.000 2.910 2014 I HA 0.750 4.914 4.170 -0.011 0.000 0.310 2014 I C -1.063 175.062 176.117 0.013 0.000 1.043 2014 I CA -1.324 59.986 61.300 0.016 0.000 1.053 2014 I CB 2.013 40.014 38.000 0.001 0.000 1.242 2014 I HN 0.302 nan 8.210 nan 0.000 0.452 2015 V N 5.739 125.657 119.914 0.006 0.000 2.487 2015 V HA 0.605 4.718 4.120 -0.011 0.000 0.298 2015 V C -0.972 175.120 176.094 -0.003 0.000 1.028 2015 V CA -0.475 61.828 62.300 0.005 0.000 0.860 2015 V CB 1.586 33.414 31.823 0.008 0.000 0.991 2015 V HN 0.673 nan 8.190 nan 0.000 0.427 2016 L N 6.905 128.126 121.223 -0.004 0.000 2.406 2016 L HA 0.606 4.939 4.340 -0.011 0.000 0.272 2016 L C -0.457 176.410 176.870 -0.006 0.000 0.980 2016 L CA -0.592 54.242 54.840 -0.010 0.000 0.831 2016 L CB 2.106 44.154 42.059 -0.018 0.000 1.253 2016 L HN 0.571 nan 8.230 nan 0.000 0.406 2017 K N 2.916 123.313 120.400 -0.006 0.000 2.156 2017 K HA 0.588 4.902 4.320 -0.011 0.000 0.254 2017 K C -0.890 175.707 176.600 -0.005 0.000 0.950 2017 K CA -0.715 55.570 56.287 -0.004 0.000 0.849 2017 K CB 1.756 34.254 32.500 -0.002 0.000 1.100 2017 K HN 0.616 nan 8.250 nan 0.000 0.434 2018 N N 0.329 119.027 118.700 -0.003 0.000 3.277 2018 N HA 0.305 5.038 4.740 -0.011 0.000 0.278 2018 N C -1.753 173.756 175.510 -0.002 0.000 1.544 2018 N CA -1.025 52.022 53.050 -0.004 0.000 0.869 2018 N CB 1.009 39.493 38.487 -0.005 0.000 1.584 2018 N HN 0.233 nan 8.380 nan 0.000 0.564 2019 K N -0.404 119.995 120.400 -0.002 0.000 2.270 2019 K HA 0.906 5.219 4.320 -0.011 0.000 0.255 2019 K C -1.278 175.322 176.600 -0.000 0.000 0.936 2019 K CA -0.880 55.407 56.287 -0.001 0.000 0.809 2019 K CB 2.050 34.549 32.500 -0.001 0.000 1.131 2019 K HN 0.810 nan 8.250 nan 0.000 0.427 2020 A N 1.143 123.963 122.820 0.001 0.000 2.586 2020 A HA 0.202 4.516 4.320 -0.011 0.000 0.291 2020 A C -0.590 176.995 177.584 0.002 0.000 1.062 2020 A CA -0.677 51.361 52.037 0.002 0.000 0.666 2020 A CB 0.993 19.995 19.000 0.003 0.000 1.281 2020 A HN 0.837 nan 8.150 nan 0.000 0.421 2021 D N -0.052 120.349 120.400 0.002 0.000 2.340 2021 D HA 0.145 4.778 4.640 -0.011 0.000 0.220 2021 D C 0.425 176.727 176.300 0.003 0.000 1.039 2021 D CA 1.177 55.179 54.000 0.002 0.000 0.866 2021 D CB 0.084 40.886 40.800 0.002 0.000 0.913 2021 D HN 1.063 nan 8.370 nan 0.000 0.523 2022 S N -1.448 114.254 115.700 0.004 0.000 2.587 2022 S HA 0.383 4.847 4.470 -0.011 0.000 0.269 2022 S C -2.541 172.063 174.600 0.006 0.000 1.154 2022 S CA -0.919 57.284 58.200 0.004 0.000 0.824 2022 S CB 2.007 65.210 63.200 0.005 0.000 1.118 2022 S HN -0.228 nan 8.310 nan 0.000 0.462 2023 P HA -0.023 nan 4.420 nan 0.000 0.221 2023 P C 0.847 178.152 177.300 0.010 0.000 1.150 2023 P CA 1.255 64.360 63.100 0.008 0.000 0.800 2023 P CB 0.025 31.730 31.700 0.008 0.000 0.787 2024 E N 0.087 120.292 120.200 0.009 0.000 2.058 2024 E HA -0.114 4.229 4.350 -0.011 0.000 0.194 2024 E C 2.162 178.769 176.600 0.011 0.000 0.997 2024 E CA 1.088 57.495 56.400 0.011 0.000 0.801 2024 E CB -1.174 28.531 29.700 0.009 0.000 0.746 2024 E HN 0.050 nan 8.360 nan 0.000 0.450 2025 V N 0.283 120.202 119.914 0.009 0.000 2.453 2025 V HA -0.226 3.888 4.120 -0.011 0.000 0.247 2025 V C 2.318 178.417 176.094 0.008 0.000 1.048 2025 V CA 1.694 63.999 62.300 0.008 0.000 1.049 2025 V CB -0.505 31.321 31.823 0.006 0.000 0.672 2025 V HN 0.288 nan 8.190 nan 0.000 0.457 2026 S N -0.259 115.446 115.700 0.008 0.000 2.365 2026 S HA -0.275 4.188 4.470 -0.011 0.000 0.225 2026 S C 1.975 176.582 174.600 0.012 0.000 1.039 2026 S CA 2.144 60.349 58.200 0.008 0.000 1.033 2026 S CB -0.240 62.964 63.200 0.007 0.000 0.887 2026 S HN 0.729 nan 8.310 nan 0.000 0.447 2027 E N -0.276 119.935 120.200 0.017 0.000 2.072 2027 E HA -0.094 4.249 4.350 -0.011 0.000 0.191 2027 E C 2.194 178.813 176.600 0.032 0.000 0.985 2027 E CA 1.571 57.987 56.400 0.028 0.000 0.801 2027 E CB -0.360 29.359 29.700 0.031 0.000 0.750 2027 E HN 0.515 nan 8.360 nan 0.000 0.452 2028 T N 1.748 116.317 114.554 0.024 0.000 2.720 2028 T HA -0.140 4.204 4.350 -0.011 0.000 0.268 2028 T C 1.972 176.682 174.700 0.017 0.000 1.037 2028 T CA 0.851 62.966 62.100 0.024 0.000 1.144 2028 T CB -0.181 68.698 68.868 0.017 0.000 0.864 2028 T HN 0.079 nan 8.240 nan 0.000 0.444 2029 L N 0.492 121.720 121.223 0.008 0.000 2.017 2029 L HA -0.083 4.250 4.340 -0.011 0.000 0.208 2029 L C 2.685 179.548 176.870 -0.011 0.000 1.073 2029 L CA 0.988 55.827 54.840 -0.002 0.000 0.745 2029 L CB -0.697 41.360 42.059 -0.004 0.000 0.894 2029 L HN 0.130 nan 8.230 nan 0.000 0.432 2030 V N -0.653 119.256 119.914 -0.008 0.000 2.407 2030 V HA -0.273 3.840 4.120 -0.011 0.000 0.248 2030 V C 2.553 178.621 176.094 -0.043 0.000 1.055 2030 V CA 2.262 64.546 62.300 -0.025 0.000 1.049 2030 V CB -0.684 31.136 31.823 -0.005 0.000 0.662 2030 V HN 0.489 nan 8.190 nan 0.000 0.455 2031 T N -0.484 114.080 114.554 0.016 0.000 2.746 2031 T HA -0.245 4.098 4.350 -0.011 0.000 0.267 2031 T C 2.049 176.748 174.700 -0.001 0.000 1.039 2031 T CA 1.837 63.976 62.100 0.065 0.000 1.142 2031 T CB -0.260 68.686 68.868 0.130 0.000 0.866 2031 T HN 0.403 nan 8.240 nan 0.000 0.444 2032 R N 0.468 120.965 120.500 -0.006 0.000 2.081 2032 R HA -0.027 4.306 4.340 -0.011 0.000 0.235 2032 R C 2.372 178.636 176.300 -0.059 0.000 1.131 2032 R CA 1.322 57.413 56.100 -0.016 0.000 0.960 2032 R CB -0.422 29.873 30.300 -0.009 0.000 0.856 2032 R HN 0.388 nan 8.270 nan 0.000 0.436 2033 I N -0.043 120.477 120.570 -0.083 0.000 2.179 2033 I HA -0.379 3.784 4.170 -0.011 0.000 0.242 2033 I C 2.432 178.438 176.117 -0.186 0.000 1.088 2033 I CA 1.215 62.450 61.300 -0.109 0.000 1.357 2033 I CB -0.244 37.696 38.000 -0.099 0.000 1.051 2033 I HN 0.347 nan 8.210 nan 0.000 0.409 2034 C N 0.137 119.240 119.300 -0.328 0.000 2.440 2034 C HA -0.122 4.331 4.460 -0.011 0.000 0.278 2034 C C 2.765 177.459 174.990 -0.492 0.000 1.295 2034 C CA 0.711 59.349 59.018 -0.633 0.000 1.738 2034 C CB -0.826 26.097 27.740 -1.362 0.000 1.987 2034 C HN 0.484 nan 8.230 nan 0.000 0.492 2035 E N 1.680 121.735 120.200 -0.242 0.000 2.160 2035 E HA -0.139 4.204 4.350 -0.011 0.000 0.195 2035 E C 1.618 178.213 176.600 -0.009 0.000 0.991 2035 E CA 1.177 57.588 56.400 0.018 0.000 0.810 2035 E CB -0.312 29.439 29.700 0.086 0.000 0.742 2035 E HN 0.501 nan 8.360 nan 0.000 0.466 2036 N N -0.325 118.345 118.700 -0.051 0.000 2.521 2036 N HA -0.020 4.714 4.740 -0.011 0.000 0.188 2036 N C 0.826 176.310 175.510 -0.043 0.000 1.146 2036 N CA 0.415 53.444 53.050 -0.035 0.000 0.893 2036 N CB 0.194 38.658 38.487 -0.038 0.000 0.975 2036 N HN 0.295 nan 8.380 nan 0.000 0.451 2037 L N -0.397 120.787 121.223 -0.065 0.000 2.590 2037 L HA 0.194 4.527 4.340 -0.011 0.000 0.227 2037 L C 1.816 178.679 176.870 -0.012 0.000 1.099 2037 L CA 0.038 54.846 54.840 -0.053 0.000 0.872 2037 L CB 0.035 42.041 42.059 -0.090 0.000 1.088 2037 L HN 0.038 nan 8.230 nan 0.000 0.479 2038 L N 0.059 121.291 121.223 0.016 0.000 2.081 2038 L HA -0.216 4.118 4.340 -0.011 0.000 0.212 2038 L C 1.853 178.746 176.870 0.039 0.000 1.080 2038 L CA 1.431 56.304 54.840 0.055 0.000 0.754 2038 L CB -0.266 41.846 42.059 0.087 0.000 0.893 2038 L HN 0.342 nan 8.230 nan 0.000 0.433 2039 L N -1.218 120.019 121.223 0.025 0.000 2.653 2039 L HA 0.124 4.457 4.340 -0.011 0.000 0.231 2039 L C 1.156 178.036 176.870 0.017 0.000 1.153 2039 L CA -0.402 54.452 54.840 0.022 0.000 0.933 2039 L CB 0.114 42.184 42.059 0.019 0.000 1.175 2039 L HN 0.067 nan 8.230 nan 0.000 0.473 2040 S N 0.648 116.356 115.700 0.012 0.000 2.552 2040 S HA -0.005 4.458 4.470 -0.011 0.000 0.289 2040 S C 1.296 175.908 174.600 0.020 0.000 1.304 2040 S CA -0.101 58.104 58.200 0.009 0.000 1.063 2040 S CB 0.571 63.771 63.200 -0.001 0.000 0.848 2040 S HN 0.187 nan 8.310 nan 0.000 0.499 2041 K N 2.616 123.028 120.400 0.021 0.000 2.379 2041 K HA 0.235 4.548 4.320 -0.011 0.000 0.194 2041 K C 0.377 177.002 176.600 0.043 0.000 1.031 2041 K CA 0.390 56.695 56.287 0.030 0.000 1.037 2041 K CB 0.149 32.663 32.500 0.024 0.000 0.824 2041 K HN 0.785 nan 8.250 nan 0.000 0.516 2042 E N 0.362 120.586 120.200 0.039 0.000 2.304 2042 E HA 0.253 4.597 4.350 -0.011 0.000 0.277 2042 E C -1.908 174.720 176.600 0.047 0.000 0.898 2042 E CA -0.469 55.965 56.400 0.056 0.000 0.764 2042 E CB 2.293 32.015 29.700 0.035 0.000 1.216 2042 E HN -0.182 nan 8.360 nan 0.000 0.419 2043 V N 3.204 123.173 119.914 0.093 0.000 2.628 2043 V HA 0.767 4.880 4.120 -0.011 0.000 0.306 2043 V C -1.009 175.143 176.094 0.097 0.000 1.045 2043 V CA -0.110 62.215 62.300 0.043 0.000 0.905 2043 V CB 1.933 33.779 31.823 0.039 0.000 0.997 2043 V HN 0.746 nan 8.190 nan 0.000 0.436 2044 S N 5.589 121.250 115.700 -0.066 0.000 2.542 2044 S HA 0.790 5.254 4.470 -0.011 0.000 0.293 2044 S C -1.238 173.240 174.600 -0.204 0.000 1.089 2044 S CA -0.549 57.650 58.200 -0.001 0.000 0.961 2044 S CB 1.655 64.847 63.200 -0.014 0.000 1.062 2044 S HN 0.490 nan 8.310 nan 0.000 0.483 2045 F N 1.543 121.576 119.950 0.139 0.000 2.482 2045 F HA 0.514 5.040 4.527 -0.002 0.000 0.331 2045 F C -0.262 175.579 175.800 0.069 0.000 1.115 2045 F CA -1.026 57.042 58.000 0.114 0.000 0.955 2045 F CB 1.846 40.946 39.000 0.165 0.000 1.136 2045 F HN 0.552 nan 8.300 nan 0.000 0.452 2046 L N 5.559 126.884 121.223 0.171 0.000 2.334 2046 L HA 0.341 4.674 4.340 -0.011 0.000 0.286 2046 L C -0.124 176.829 176.870 0.138 0.000 1.108 2046 L CA -0.152 54.757 54.840 0.115 0.000 0.875 2046 L CB -0.533 41.562 42.059 0.061 0.000 1.246 2046 L HN 0.481 nan 8.230 nan 0.000 0.439 2047 K N 3.044 123.521 120.400 0.128 0.000 2.120 2047 K HA 0.360 4.673 4.320 -0.011 0.000 0.245 2047 K C 1.321 177.962 176.600 0.068 0.000 1.024 2047 K CA 0.208 56.558 56.287 0.104 0.000 0.906 2047 K CB 0.688 33.241 32.500 0.088 0.000 1.051 2047 K HN 0.689 nan 8.250 nan 0.000 0.491 2048 A N 1.573 124.424 122.820 0.052 0.000 1.940 2048 A HA -0.200 4.114 4.320 -0.011 0.000 0.219 2048 A C 1.371 178.973 177.584 0.030 0.000 1.176 2048 A CA 2.231 54.290 52.037 0.037 0.000 0.631 2048 A CB -0.646 18.370 19.000 0.027 0.000 0.814 2048 A HN 0.886 nan 8.150 nan 0.000 0.446 2049 D N -2.369 118.048 120.400 0.029 0.000 2.349 2049 D HA 0.282 4.915 4.640 -0.011 0.000 0.224 2049 D C 1.176 177.490 176.300 0.023 0.000 1.029 2049 D CA 0.996 55.009 54.000 0.022 0.000 0.879 2049 D CB -0.550 40.262 40.800 0.019 0.000 0.906 2049 D HN 0.808 nan 8.370 nan 0.000 0.528 2050 G N 0.004 108.822 108.800 0.030 0.000 2.195 2050 G HA2 -0.287 3.667 3.960 -0.011 0.000 0.246 2050 G HA3 -0.287 3.667 3.960 -0.011 0.000 0.246 2050 G C 0.427 175.344 174.900 0.028 0.000 0.984 2050 G CA 0.379 45.495 45.100 0.027 0.000 0.633 2050 G HN 0.855 nan 8.290 nan 0.000 0.525 2051 S N -0.606 115.112 115.700 0.030 0.000 2.592 2051 S HA 0.704 5.167 4.470 -0.011 0.000 0.271 2051 S C 0.065 174.691 174.600 0.043 0.000 1.326 2051 S CA -0.125 58.091 58.200 0.027 0.000 1.024 2051 S CB 2.470 65.683 63.200 0.021 0.000 0.921 2051 S HN 1.043 nan 8.310 nan 0.000 0.527 2052 V N 2.046 121.979 119.914 0.031 0.000 2.459 2052 V HA 0.530 4.644 4.120 -0.011 0.000 0.295 2052 V C -0.045 176.060 176.094 0.017 0.000 1.029 2052 V CA -0.592 61.733 62.300 0.042 0.000 0.874 2052 V CB 1.279 33.114 31.823 0.021 0.000 0.985 2052 V HN 1.022 nan 8.190 nan 0.000 0.438 2053 E N 3.884 124.111 120.200 0.045 0.000 2.210 2053 E HA 0.438 4.781 4.350 -0.011 0.000 0.266 2053 E C -1.077 175.430 176.600 -0.154 0.000 0.883 2053 E CA -0.758 55.587 56.400 -0.092 0.000 0.761 2053 E CB 1.280 30.919 29.700 -0.101 0.000 1.156 2053 E HN 0.709 nan 8.360 nan 0.000 0.412 2054 N N 3.217 121.729 118.700 -0.313 0.000 2.443 2054 N HA 0.434 5.168 4.740 -0.011 0.000 0.295 2054 N C -1.289 173.927 175.510 -0.490 0.000 1.076 2054 N CA -0.123 52.787 53.050 -0.232 0.000 0.919 2054 N CB 0.845 39.263 38.487 -0.115 0.000 1.176 2054 N HN 0.297 nan 8.380 nan 0.000 0.487 2055 F N -0.202 119.804 119.950 0.094 0.000 2.576 2055 F HA 0.346 4.864 4.527 -0.016 0.000 0.313 2055 F C 0.719 176.557 175.800 0.063 0.000 1.078 2055 F CA -1.076 56.976 58.000 0.086 0.000 0.921 2055 F CB 1.763 40.839 39.000 0.127 0.000 1.232 2055 F HN 0.145 nan 8.300 nan 0.000 0.459 2056 K N 2.463 123.002 120.400 0.233 0.000 2.447 2056 K HA 0.304 4.618 4.320 -0.011 0.000 0.281 2056 K C -1.205 175.487 176.600 0.154 0.000 1.031 2056 K CA -0.319 56.057 56.287 0.149 0.000 1.019 2056 K CB 0.468 33.033 32.500 0.107 0.000 0.918 2056 K HN 0.612 nan 8.250 nan 0.000 0.476 2057 L N 4.642 125.932 121.223 0.112 0.000 2.280 2057 L HA 0.227 4.560 4.340 -0.011 0.000 0.287 2057 L C 0.276 177.183 176.870 0.062 0.000 1.023 2057 L CA 0.540 55.432 54.840 0.088 0.000 0.819 2057 L CB 1.661 43.766 42.059 0.077 0.000 1.212 2057 L HN 0.765 nan 8.230 nan 0.000 0.420 2058 S N 2.314 118.046 115.700 0.053 0.000 2.441 2058 S HA 0.161 4.625 4.470 -0.011 0.000 0.224 2058 S C 0.088 174.710 174.600 0.037 0.000 1.043 2058 S CA 0.268 58.493 58.200 0.042 0.000 0.948 2058 S CB 0.082 63.304 63.200 0.037 0.000 0.810 2058 S HN 0.801 nan 8.310 nan 0.000 0.504 2062 Y N -0.795 119.507 120.300 0.003 0.000 2.625 2062 Y HA 0.818 5.366 4.550 -0.004 0.000 0.338 2062 Y C -1.464 174.437 175.900 0.003 0.000 1.123 2062 Y CA -1.004 57.098 58.100 0.003 0.000 1.046 2062 Y CB 1.808 40.269 38.460 0.002 0.000 1.299 2062 Y HN 0.532 nan 8.280 nan 0.000 0.464 2063 E N 2.054 122.292 120.200 0.063 0.000 2.363 2063 E HA 0.490 4.833 4.350 -0.011 0.000 0.281 2063 E C -1.827 174.840 176.600 0.111 0.000 0.953 2063 E CA -0.939 55.453 56.400 -0.013 0.000 0.778 2063 E CB 2.297 31.959 29.700 -0.062 0.000 1.220 2063 E HN 0.740 nan 8.360 nan 0.000 0.431 2064 I N 2.916 123.551 120.570 0.110 0.000 2.556 2064 I HA 0.030 4.193 4.170 -0.011 0.000 0.284 2064 I C 0.694 176.839 176.117 0.047 0.000 1.114 2064 I CA 0.115 61.468 61.300 0.088 0.000 1.418 2064 I CB 1.042 39.091 38.000 0.082 0.000 1.394 2064 I HN 0.742 nan 8.210 nan 0.000 0.552 2065 T N 4.245 118.824 114.554 0.041 0.000 2.953 2065 T HA 0.092 4.435 4.350 -0.011 0.000 0.247 2065 T C 0.286 174.999 174.700 0.021 0.000 1.029 2065 T CA 0.528 62.644 62.100 0.026 0.000 1.144 2065 T CB -0.009 68.875 68.868 0.026 0.000 0.870 2065 T HN 0.620 nan 8.240 nan 0.000 0.446 2066 N N 0.096 118.809 118.700 0.022 0.000 2.277 2066 N HA 0.532 5.265 4.740 -0.011 0.000 0.286 2066 N C -1.748 173.773 175.510 0.018 0.000 1.140 2066 N CA -0.593 52.468 53.050 0.017 0.000 0.799 2066 N CB 2.330 40.826 38.487 0.014 0.000 1.596 2066 N HN -0.082 nan 8.380 nan 0.000 0.473 2067 T N 0.928 115.491 114.554 0.015 0.000 2.881 2067 T HA 0.383 4.726 4.350 -0.011 0.000 0.291 2067 T C -1.243 173.463 174.700 0.010 0.000 0.990 2067 T CA -0.595 61.514 62.100 0.013 0.000 0.976 2067 T CB 1.149 70.026 68.868 0.015 0.000 0.970 2067 T HN 0.415 nan 8.240 nan 0.000 0.438 2068 E N 1.784 121.989 120.200 0.009 0.000 2.263 2068 E HA 0.243 4.587 4.350 -0.011 0.000 0.268 2068 E C -0.791 175.813 176.600 0.006 0.000 0.884 2068 E CA -0.747 55.657 56.400 0.007 0.000 0.766 2068 E CB 2.409 32.113 29.700 0.007 0.000 1.196 2068 E HN 0.598 nan 8.360 nan 0.000 0.416 2069 E N 3.332 123.535 120.200 0.005 0.000 2.415 2069 E HA 0.047 4.390 4.350 -0.011 0.000 0.263 2069 E C -0.749 175.853 176.600 0.004 0.000 0.995 2069 E CA -0.019 56.383 56.400 0.004 0.000 0.915 2069 E CB 0.602 30.304 29.700 0.004 0.000 0.951 2069 E HN 0.356 nan 8.360 nan 0.000 0.449 2070 L N 5.941 127.166 121.223 0.003 0.000 2.357 2070 L HA 0.398 4.732 4.340 -0.011 0.000 0.273 2070 L C -1.318 175.554 176.870 0.002 0.000 1.080 2070 L CA -1.893 52.949 54.840 0.003 0.000 0.803 2070 L CB 0.523 42.584 42.059 0.002 0.000 1.174 2070 L HN 0.653 nan 8.230 nan 0.000 0.443 2071 P HA 0.000 nan 4.420 nan 0.000 0.216 2071 P CA 0.000 63.101 63.100 0.002 0.000 0.800 2071 P CB 0.000 31.701 31.700 0.002 0.000 0.726