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 1ef2_1_B DATA FIRST_RESID 2001 DATA SEQUENCE MIPGEYHVKP GQIALNTGRA TCRVVVENHG DRPIQVGSHY HFAEVNPALK DATA SEQUENCE FDRQQAAGYR LNIPAGTAVR FEPGQKREVE LVAFAGHRAV FGFRGEVMGP DATA SEQUENCE L 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2001 M C 0.000 176.290 176.300 -0.017 0.000 1.140 2001 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 2001 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2002 I N 6.707 127.266 120.570 -0.018 0.000 2.439 2002 I HA 0.408 4.578 4.170 -0.000 0.000 0.285 2002 I C -2.150 173.955 176.117 -0.019 0.000 1.021 2002 I CA -1.743 59.544 61.300 -0.022 0.000 1.091 2002 I CB 2.469 40.451 38.000 -0.029 0.000 1.242 2002 I HN 0.426 nan 8.210 nan 0.000 0.439 2003 P HA 0.045 nan 4.420 nan 0.000 0.262 2003 P C 0.826 178.114 177.300 -0.020 0.000 1.182 2003 P CA 0.599 63.691 63.100 -0.013 0.000 0.761 2003 P CB 0.531 32.222 31.700 -0.014 0.000 0.795 2004 G N 1.758 110.557 108.800 -0.001 0.000 2.187 2004 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.261 2004 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.261 2004 G C 0.189 175.081 174.900 -0.013 0.000 1.000 2004 G CA 0.439 45.542 45.100 0.006 0.000 0.718 2004 G HN 0.735 nan 8.290 nan 0.000 0.519 2005 E N -0.266 119.931 120.200 -0.006 0.000 2.398 2005 E HA 0.420 4.770 4.350 -0.000 0.000 0.263 2005 E C -0.083 176.611 176.600 0.157 0.000 1.046 2005 E CA -0.678 55.716 56.400 -0.011 0.000 0.908 2005 E CB 0.694 30.392 29.700 -0.004 0.000 0.963 2005 E HN 0.478 nan 8.360 nan 0.000 0.431 2006 Y N 0.328 120.654 120.300 0.044 0.000 2.354 2006 Y HA 0.182 4.732 4.550 -0.000 0.000 0.322 2006 Y C 0.405 176.381 175.900 0.126 0.000 1.253 2006 Y CA -0.870 57.270 58.100 0.067 0.000 1.272 2006 Y CB 1.364 39.854 38.460 0.050 0.000 1.255 2006 Y HN 0.664 nan 8.280 nan 0.000 0.500 2007 H N 1.652 120.819 119.070 0.161 0.000 2.488 2007 H HA 0.322 4.878 4.556 -0.000 0.000 0.237 2007 H C -1.670 173.684 175.328 0.043 0.000 1.395 2007 H CA -0.569 55.528 56.048 0.082 0.000 1.491 2007 H CB 0.362 30.156 29.762 0.053 0.000 1.567 2007 H HN 0.385 nan 8.280 nan 0.000 0.508 2008 V N 4.644 124.608 119.914 0.084 0.000 2.572 2008 V HA -0.012 4.108 4.120 -0.000 0.000 0.291 2008 V C 0.506 176.541 176.094 -0.097 0.000 1.039 2008 V CA -0.155 62.125 62.300 -0.033 0.000 1.055 2008 V CB 0.628 32.467 31.823 0.027 0.000 0.969 2008 V HN 0.634 nan 8.190 nan 0.000 0.482 2009 K N 6.959 127.270 120.400 -0.148 0.000 2.237 2009 K HA 0.479 4.799 4.320 -0.000 0.000 0.270 2009 K C -2.249 174.316 176.600 -0.059 0.000 1.015 2009 K CA -1.213 54.991 56.287 -0.139 0.000 0.949 2009 K CB 0.444 32.860 32.500 -0.140 0.000 0.976 2009 K HN 0.515 nan 8.250 nan 0.000 0.472 2010 P HA 0.286 nan 4.420 nan 0.000 0.272 2010 P C 0.024 177.316 177.300 -0.014 0.000 1.223 2010 P CA -0.017 63.077 63.100 -0.010 0.000 0.784 2010 P CB 1.166 32.868 31.700 0.003 0.000 0.923 2011 G N 0.992 109.788 108.800 -0.007 0.000 2.302 2011 G HA2 0.144 4.104 3.960 -0.000 0.000 0.264 2011 G HA3 0.144 4.104 3.960 -0.000 0.000 0.264 2011 G C -1.935 172.962 174.900 -0.005 0.000 1.335 2011 G CA -0.658 44.437 45.100 -0.008 0.000 0.982 2011 G HN 0.617 nan 8.290 nan 0.000 0.473 2012 Q N -1.020 118.776 119.800 -0.006 0.000 2.501 2012 Q HA 0.649 4.989 4.340 -0.000 0.000 0.288 2012 Q C -1.108 174.889 176.000 -0.005 0.000 1.051 2012 Q CA -1.000 54.800 55.803 -0.004 0.000 0.788 2012 Q CB 2.668 31.405 28.738 -0.002 0.000 1.469 2012 Q HN 0.511 nan 8.270 nan 0.000 0.416 2013 I N 1.120 121.689 120.570 -0.002 0.000 2.404 2013 I HA 0.540 4.710 4.170 -0.000 0.000 0.293 2013 I C -0.440 175.679 176.117 0.003 0.000 0.992 2013 I CA -0.651 60.649 61.300 -0.001 0.000 1.149 2013 I CB 1.476 39.477 38.000 0.001 0.000 1.315 2013 I HN 0.655 nan 8.210 nan 0.000 0.446 2014 A N 7.809 130.631 122.820 0.003 0.000 2.276 2014 A HA 0.685 5.005 4.320 -0.000 0.000 0.300 2014 A C -0.286 177.303 177.584 0.009 0.000 1.235 2014 A CA -0.446 51.593 52.037 0.004 0.000 0.867 2014 A CB 0.357 19.359 19.000 0.002 0.000 1.137 2014 A HN 0.693 nan 8.150 nan 0.000 0.527 2015 L N 1.920 123.150 121.223 0.012 0.000 2.357 2015 L HA 0.315 4.655 4.340 -0.000 0.000 0.273 2015 L C 0.280 177.161 176.870 0.019 0.000 1.080 2015 L CA -0.689 54.163 54.840 0.020 0.000 0.803 2015 L CB 0.640 42.714 42.059 0.025 0.000 1.174 2015 L HN 0.938 nan 8.230 nan 0.000 0.443 2016 N N -0.250 118.466 118.700 0.027 0.000 2.699 2016 N HA -0.190 4.550 4.740 -0.000 0.000 0.256 2016 N C -0.190 175.330 175.510 0.016 0.000 0.993 2016 N CA 0.773 53.838 53.050 0.025 0.000 0.759 2016 N CB -1.181 37.319 38.487 0.021 0.000 0.906 2016 N HN 0.859 nan 8.380 nan 0.000 0.541 2017 T N -2.765 111.798 114.554 0.014 0.000 2.919 2017 T HA 0.458 4.807 4.350 -0.000 0.000 0.302 2017 T C 1.398 176.103 174.700 0.009 0.000 1.031 2017 T CA -0.010 62.096 62.100 0.010 0.000 1.127 2017 T CB 1.690 70.562 68.868 0.007 0.000 0.952 2017 T HN 0.923 nan 8.240 nan 0.000 0.540 2018 G N 2.074 110.879 108.800 0.008 0.000 2.225 2018 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.264 2018 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.264 2018 G C -0.062 174.842 174.900 0.008 0.000 1.060 2018 G CA -0.032 45.072 45.100 0.007 0.000 0.833 2018 G HN 0.978 nan 8.290 nan 0.000 0.498 2019 R N -0.579 119.926 120.500 0.009 0.000 2.621 2019 R HA 0.684 5.024 4.340 -0.000 0.000 0.284 2019 R C 0.468 176.780 176.300 0.019 0.000 0.998 2019 R CA -0.290 55.814 56.100 0.007 0.000 0.895 2019 R CB 1.661 31.962 30.300 0.001 0.000 1.195 2019 R HN 0.739 nan 8.270 nan 0.000 0.450 2020 A N 1.714 124.548 122.820 0.023 0.000 2.565 2020 A HA 0.259 4.579 4.320 -0.000 0.000 0.237 2020 A C 0.289 177.968 177.584 0.159 0.000 1.053 2020 A CA 0.498 52.581 52.037 0.077 0.000 0.755 2020 A CB -0.055 18.996 19.000 0.085 0.000 0.980 2020 A HN 0.751 nan 8.150 nan 0.000 0.506 2021 T N -1.575 113.069 114.554 0.151 0.000 2.865 2021 T HA 0.728 5.078 4.350 -0.000 0.000 0.294 2021 T C -0.389 174.320 174.700 0.014 0.000 1.119 2021 T CA -0.214 61.962 62.100 0.125 0.000 1.007 2021 T CB 1.037 69.923 68.868 0.031 0.000 1.225 2021 T HN 2.203 nan 8.240 nan 0.000 0.515 2022 C N -0.043 119.183 119.300 -0.125 0.000 3.283 2022 C HA 0.780 5.240 4.460 -0.000 0.000 0.359 2022 C C -1.027 173.830 174.990 -0.222 0.000 1.160 2022 C CA -1.125 57.772 59.018 -0.202 0.000 1.232 2022 C CB 0.812 28.349 27.740 -0.337 0.000 1.571 2022 C HN 1.227 nan 8.230 nan 0.000 0.522 2023 R N 1.672 122.072 120.500 -0.168 0.000 2.540 2023 R HA 0.879 5.219 4.340 -0.000 0.000 0.287 2023 R C -1.137 175.068 176.300 -0.157 0.000 0.980 2023 R CA -0.619 55.387 56.100 -0.157 0.000 0.966 2023 R CB 1.920 32.159 30.300 -0.102 0.000 1.106 2023 R HN 0.666 nan 8.270 nan 0.000 0.480 2024 V N 2.247 122.062 119.914 -0.164 0.000 2.808 2024 V HA 0.199 4.319 4.120 -0.000 0.000 0.308 2024 V C -0.432 175.626 176.094 -0.061 0.000 1.099 2024 V CA -0.935 61.298 62.300 -0.112 0.000 0.920 2024 V CB 2.503 34.226 31.823 -0.166 0.000 1.014 2024 V HN 0.461 nan 8.190 nan 0.000 0.425 2025 V N 5.233 125.154 119.914 0.012 0.000 2.406 2025 V HA 0.406 4.526 4.120 -0.000 0.000 0.272 2025 V C -0.075 176.084 176.094 0.109 0.000 1.043 2025 V CA -0.231 62.100 62.300 0.052 0.000 0.915 2025 V CB 1.499 33.355 31.823 0.055 0.000 0.988 2025 V HN 0.605 nan 8.190 nan 0.000 0.466 2026 V N 4.915 124.910 119.914 0.134 0.000 2.513 2026 V HA 0.512 4.632 4.120 -0.000 0.000 0.299 2026 V C -0.160 176.060 176.094 0.211 0.000 1.035 2026 V CA -0.640 61.753 62.300 0.155 0.000 0.889 2026 V CB 1.874 33.737 31.823 0.068 0.000 0.988 2026 V HN 0.946 nan 8.190 nan 0.000 0.440 2027 E N 3.269 123.580 120.200 0.185 0.000 2.224 2027 E HA 0.340 4.690 4.350 -0.000 0.000 0.265 2027 E C -0.850 175.882 176.600 0.220 0.000 0.878 2027 E CA -0.762 55.776 56.400 0.229 0.000 0.759 2027 E CB 1.338 31.210 29.700 0.286 0.000 1.164 2027 E HN 0.670 nan 8.360 nan 0.000 0.414 2028 N N 2.774 121.585 118.700 0.184 0.000 2.402 2028 N HA 0.057 4.797 4.740 -0.000 0.000 0.252 2028 N C -0.393 175.216 175.510 0.166 0.000 1.118 2028 N CA 0.216 53.340 53.050 0.123 0.000 0.945 2028 N CB 0.441 39.004 38.487 0.126 0.000 1.147 2028 N HN 0.521 nan 8.380 nan 0.000 0.495 2029 H N 0.920 119.992 119.070 0.003 0.000 2.539 2029 H HA 0.296 4.852 4.556 -0.000 0.000 0.267 2029 H C 1.128 176.457 175.328 0.002 0.000 0.982 2029 H CA 0.302 56.354 56.048 0.006 0.000 1.146 2029 H CB 0.127 29.888 29.762 -0.001 0.000 1.382 2029 H HN 0.559 nan 8.280 nan 0.000 0.577 2030 G N 0.047 108.904 108.800 0.095 0.000 2.580 2030 G HA2 0.081 4.041 3.960 -0.000 0.000 0.278 2030 G HA3 0.081 4.041 3.960 -0.000 0.000 0.278 2030 G C 0.377 175.296 174.900 0.031 0.000 1.212 2030 G CA -0.109 45.022 45.100 0.051 0.000 0.939 2030 G HN 0.376 nan 8.290 nan 0.000 0.513 2031 D N -1.519 118.894 120.400 0.023 0.000 2.349 2031 D HA 0.057 4.697 4.640 -0.000 0.000 0.214 2031 D C 0.860 177.171 176.300 0.018 0.000 1.063 2031 D CA 0.024 54.033 54.000 0.016 0.000 0.847 2031 D CB 0.423 41.230 40.800 0.011 0.000 0.933 2031 D HN 0.236 nan 8.370 nan 0.000 0.513 2032 R N 0.766 121.279 120.500 0.022 0.000 2.740 2032 R HA 0.480 4.820 4.340 -0.000 0.000 0.282 2032 R C -2.565 173.755 176.300 0.033 0.000 0.969 2032 R CA -1.929 54.185 56.100 0.023 0.000 0.918 2032 R CB 2.110 32.420 30.300 0.017 0.000 1.175 2032 R HN -0.018 nan 8.270 nan 0.000 0.464 2033 P HA 0.129 nan 4.420 nan 0.000 0.272 2033 P C -0.715 176.618 177.300 0.056 0.000 1.223 2033 P CA 0.228 63.363 63.100 0.058 0.000 0.784 2033 P CB 0.940 32.670 31.700 0.050 0.000 0.923 2034 I N 1.209 121.835 120.570 0.093 0.000 2.533 2034 I HA 0.333 4.503 4.170 -0.000 0.000 0.290 2034 I C -0.043 176.162 176.117 0.147 0.000 1.056 2034 I CA -0.692 60.647 61.300 0.065 0.000 1.057 2034 I CB 2.484 40.478 38.000 -0.010 0.000 1.240 2034 I HN 0.313 nan 8.210 nan 0.000 0.423 2035 Q N 5.162 125.012 119.800 0.083 0.000 2.330 2035 Q HA 0.645 4.985 4.340 -0.000 0.000 0.269 2035 Q C -1.852 174.182 176.000 0.055 0.000 1.022 2035 Q CA -0.612 55.256 55.803 0.109 0.000 0.796 2035 Q CB 2.489 31.267 28.738 0.066 0.000 1.271 2035 Q HN 0.526 nan 8.270 nan 0.000 0.450 2036 V N 2.866 122.852 119.914 0.120 0.000 2.513 2036 V HA 0.668 4.788 4.120 -0.000 0.000 0.299 2036 V C 0.646 176.817 176.094 0.128 0.000 1.035 2036 V CA -0.499 61.836 62.300 0.059 0.000 0.889 2036 V CB 1.597 33.483 31.823 0.105 0.000 0.988 2036 V HN 0.902 nan 8.190 nan 0.000 0.440 2037 G N 1.714 110.597 108.800 0.137 0.000 2.599 2037 G HA2 0.367 4.327 3.960 -0.000 0.000 0.264 2037 G HA3 0.367 4.327 3.960 -0.000 0.000 0.264 2037 G C 1.113 176.178 174.900 0.274 0.000 1.200 2037 G CA 0.329 45.558 45.100 0.216 0.000 0.896 2037 G HN 0.922 nan 8.290 nan 0.000 0.536 2038 S N -0.622 115.240 115.700 0.270 0.000 2.383 2038 S HA -0.143 4.327 4.470 -0.000 0.000 0.227 2038 S C 1.602 176.314 174.600 0.185 0.000 1.026 2038 S CA 1.492 59.830 58.200 0.231 0.000 0.981 2038 S CB -0.332 63.030 63.200 0.270 0.000 0.818 2038 S HN 0.596 nan 8.310 nan 0.000 0.472 2039 H N -0.752 118.499 119.070 0.301 0.000 2.529 2039 H HA 0.398 4.954 4.556 -0.000 0.000 0.277 2039 H C -0.449 175.198 175.328 0.531 0.000 1.004 2039 H CA -0.677 55.608 56.048 0.395 0.000 1.167 2039 H CB -0.278 29.679 29.762 0.325 0.000 1.445 2039 H HN 0.535 nan 8.280 nan 0.000 0.554 2040 Y N 1.697 122.248 120.300 0.417 0.000 2.359 2040 Y HA 0.012 4.562 4.550 -0.000 0.000 0.330 2040 Y C 0.703 176.712 175.900 0.182 0.000 1.143 2040 Y CA -0.397 57.946 58.100 0.404 0.000 1.318 2040 Y CB 0.204 38.846 38.460 0.303 0.000 1.234 2040 Y HN 0.283 nan 8.280 nan 0.000 0.522 2041 H N 7.367 125.988 119.070 -0.748 0.000 3.191 2041 H HA -0.103 4.453 4.556 -0.000 0.000 0.261 2041 H C 0.495 175.692 175.328 -0.219 0.000 1.013 2041 H CA 0.163 55.830 56.048 -0.635 0.000 1.457 2041 H CB 0.210 29.212 29.762 -1.268 0.000 1.535 2041 H HN 0.967 nan 8.280 nan 0.000 0.518 2042 F N 4.526 124.324 119.950 -0.253 0.000 2.126 2042 F HA -0.237 4.290 4.527 -0.000 0.000 0.299 2042 F C 2.436 178.178 175.800 -0.097 0.000 1.096 2042 F CA 1.655 59.590 58.000 -0.109 0.000 1.255 2042 F CB -0.312 38.601 39.000 -0.144 0.000 0.997 2042 F HN 0.734 nan 8.300 nan 0.000 0.479 2043 A N -0.747 121.872 122.820 -0.334 0.000 2.186 2043 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 2043 A C 1.553 178.990 177.584 -0.245 0.000 1.159 2043 A CA 1.698 53.571 52.037 -0.273 0.000 0.680 2043 A CB -0.684 18.081 19.000 -0.391 0.000 0.787 2043 A HN 0.581 nan 8.150 nan 0.000 0.467 2044 E N -0.130 119.919 120.200 -0.253 0.000 2.685 2044 E HA 0.207 4.557 4.350 -0.000 0.000 0.208 2044 E C 0.162 176.895 176.600 0.222 0.000 0.996 2044 E CA -0.198 56.204 56.400 0.003 0.000 1.054 2044 E CB 0.553 30.299 29.700 0.077 0.000 1.075 2044 E HN 0.533 nan 8.360 nan 0.000 0.460 2045 V N -1.081 118.904 119.914 0.119 0.000 3.546 2045 V HA 0.142 4.262 4.120 -0.000 0.000 0.296 2045 V C 0.750 176.821 176.094 -0.038 0.000 1.082 2045 V CA -1.096 61.204 62.300 0.000 0.000 1.086 2045 V CB 0.511 32.099 31.823 -0.393 0.000 1.174 2045 V HN 0.122 nan 8.190 nan 0.000 0.464 2046 N N 1.643 120.276 118.700 -0.112 0.000 2.294 2046 N HA 0.038 4.778 4.740 -0.000 0.000 0.263 2046 N C -1.732 173.736 175.510 -0.070 0.000 1.281 2046 N CA -0.742 52.263 53.050 -0.075 0.000 0.846 2046 N CB 1.001 39.429 38.487 -0.098 0.000 1.061 2046 N HN 0.504 nan 8.380 nan 0.000 0.478 2047 P HA -0.062 nan 4.420 nan 0.000 0.226 2047 P C 0.443 177.698 177.300 -0.075 0.000 1.146 2047 P CA 0.905 63.962 63.100 -0.072 0.000 0.773 2047 P CB 0.170 31.840 31.700 -0.050 0.000 0.772 2048 A N -1.156 121.632 122.820 -0.053 0.000 2.119 2048 A HA 0.014 4.334 4.320 -0.000 0.000 0.216 2048 A C 1.002 178.570 177.584 -0.027 0.000 1.152 2048 A CA 0.332 52.353 52.037 -0.026 0.000 0.708 2048 A CB -0.800 18.199 19.000 -0.002 0.000 0.805 2048 A HN 0.135 nan 8.150 nan 0.000 0.460 2049 L N 0.985 122.173 121.223 -0.058 0.000 2.313 2049 L HA 0.186 4.526 4.340 -0.000 0.000 0.282 2049 L C 0.397 177.302 176.870 0.058 0.000 1.092 2049 L CA -0.168 54.651 54.840 -0.035 0.000 0.831 2049 L CB 0.827 42.797 42.059 -0.149 0.000 1.159 2049 L HN 0.185 nan 8.230 nan 0.000 0.442 2050 K N 5.835 126.258 120.400 0.038 0.000 2.234 2050 K HA 0.563 4.883 4.320 -0.000 0.000 0.277 2050 K C -1.079 175.629 176.600 0.179 0.000 1.038 2050 K CA -0.341 55.909 56.287 -0.061 0.000 0.888 2050 K CB 0.674 32.965 32.500 -0.348 0.000 1.091 2050 K HN 0.452 nan 8.250 nan 0.000 0.467 2051 F N -0.058 119.841 119.950 -0.085 0.000 2.858 2051 F HA 0.212 4.739 4.527 -0.000 0.000 0.319 2051 F C -1.138 174.639 175.800 -0.037 0.000 1.166 2051 F CA -1.438 56.543 58.000 -0.032 0.000 0.899 2051 F CB 0.589 39.609 39.000 0.032 0.000 1.332 2051 F HN 0.260 nan 8.300 nan 0.000 0.461 2052 D N 1.850 122.303 120.400 0.088 0.000 2.398 2052 D HA 0.172 4.812 4.640 -0.000 0.000 0.250 2052 D C 1.096 177.358 176.300 -0.064 0.000 1.287 2052 D CA 0.001 53.983 54.000 -0.030 0.000 0.992 2052 D CB 0.605 41.426 40.800 0.034 0.000 1.071 2052 D HN 0.498 nan 8.370 nan 0.000 0.514 2053 R N 2.723 123.001 120.500 -0.369 0.000 2.152 2053 R HA -0.167 4.173 4.340 -0.000 0.000 0.232 2053 R C 1.788 178.045 176.300 -0.072 0.000 1.117 2053 R CA 0.606 56.503 56.100 -0.338 0.000 0.981 2053 R CB -0.467 29.576 30.300 -0.428 0.000 0.870 2053 R HN 0.589 nan 8.270 nan 0.000 0.451 2054 Q N 0.861 120.623 119.800 -0.062 0.000 2.170 2054 Q HA -0.226 4.113 4.340 -0.000 0.000 0.203 2054 Q C 2.024 178.038 176.000 0.023 0.000 0.976 2054 Q CA 1.720 57.516 55.803 -0.012 0.000 0.858 2054 Q CB 0.122 28.847 28.738 -0.022 0.000 0.907 2054 Q HN 0.232 nan 8.270 nan 0.000 0.433 2055 Q N -0.333 119.476 119.800 0.014 0.000 2.187 2055 Q HA 0.023 4.363 4.340 -0.000 0.000 0.199 2055 Q C 1.288 177.246 176.000 -0.070 0.000 0.957 2055 Q CA 1.378 57.163 55.803 -0.031 0.000 0.857 2055 Q CB -0.171 28.528 28.738 -0.066 0.000 0.929 2055 Q HN 0.351 nan 8.270 nan 0.000 0.453 2056 A N 0.005 122.855 122.820 0.051 0.000 2.276 2056 A HA 0.515 4.835 4.320 -0.000 0.000 0.212 2056 A C 0.743 178.449 177.584 0.203 0.000 1.230 2056 A CA 0.388 52.484 52.037 0.099 0.000 0.844 2056 A CB -0.796 18.431 19.000 0.378 0.000 0.860 2056 A HN 0.413 nan 8.150 nan 0.000 0.486 2057 A N -0.294 122.662 122.820 0.227 0.000 2.484 2057 A HA 0.454 4.774 4.320 -0.000 0.000 0.268 2057 A C 1.539 179.337 177.584 0.357 0.000 1.114 2057 A CA 0.506 52.709 52.037 0.277 0.000 0.780 2057 A CB -0.917 18.197 19.000 0.190 0.000 1.061 2057 A HN 1.911 nan 8.150 nan 0.000 0.505 2058 G N 1.243 110.311 108.800 0.447 0.000 2.143 2058 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.248 2058 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.248 2058 G C -0.112 174.638 174.900 -0.250 0.000 0.991 2058 G CA 0.763 45.966 45.100 0.172 0.000 0.689 2058 G HN 0.776 nan 8.290 nan 0.000 0.522 2059 Y N -0.183 119.964 120.300 -0.255 0.000 2.567 2059 Y HA 0.786 5.336 4.550 -0.000 0.000 0.333 2059 Y C 0.893 176.419 175.900 -0.624 0.000 1.106 2059 Y CA -0.575 57.264 58.100 -0.434 0.000 1.157 2059 Y CB 1.476 39.798 38.460 -0.229 0.000 1.277 2059 Y HN 0.473 nan 8.280 nan 0.000 0.490 2060 R N 0.139 120.417 120.500 -0.370 0.000 2.831 2060 R HA 0.668 5.008 4.340 -0.000 0.000 0.266 2060 R C -2.016 174.195 176.300 -0.149 0.000 1.051 2060 R CA -1.076 54.870 56.100 -0.256 0.000 0.943 2060 R CB 0.934 31.039 30.300 -0.325 0.000 1.228 2060 R HN 0.558 nan 8.270 nan 0.000 0.467 2061 L N 1.708 122.887 121.223 -0.074 0.000 2.410 2061 L HA 0.151 4.491 4.340 -0.000 0.000 0.273 2061 L C 0.462 177.280 176.870 -0.087 0.000 1.152 2061 L CA -0.375 54.404 54.840 -0.102 0.000 0.855 2061 L CB 0.543 42.602 42.059 -0.001 0.000 1.129 2061 L HN 0.645 nan 8.230 nan 0.000 0.463 2062 N N 5.697 124.343 118.700 -0.091 0.000 3.254 2062 N HA 0.165 4.905 4.740 -0.000 0.000 0.308 2062 N C -0.747 174.743 175.510 -0.033 0.000 1.281 2062 N CA -0.088 52.928 53.050 -0.056 0.000 1.212 2062 N CB -0.352 38.103 38.487 -0.053 0.000 1.478 2062 N HN 0.490 nan 8.380 nan 0.000 0.548 2063 I N -2.286 118.277 120.570 -0.013 0.000 2.846 2063 I HA 0.663 4.833 4.170 -0.000 0.000 0.307 2063 I C -2.397 173.747 176.117 0.046 0.000 1.053 2063 I CA -2.631 58.677 61.300 0.013 0.000 1.050 2063 I CB 1.883 39.896 38.000 0.021 0.000 1.239 2063 I HN -0.097 nan 8.210 nan 0.000 0.439 2064 P HA 0.029 nan 4.420 nan 0.000 0.262 2064 P C -0.063 177.304 177.300 0.113 0.000 1.182 2064 P CA 0.066 63.208 63.100 0.071 0.000 0.761 2064 P CB 0.480 32.210 31.700 0.051 0.000 0.795 2065 A N 3.246 126.161 122.820 0.158 0.000 2.584 2065 A HA 0.320 4.640 4.320 -0.000 0.000 0.239 2065 A C 1.613 179.282 177.584 0.142 0.000 1.043 2065 A CA 0.920 53.089 52.037 0.220 0.000 0.756 2065 A CB -1.334 17.779 19.000 0.188 0.000 0.963 2065 A HN 0.965 nan 8.150 nan 0.000 0.511 2066 G N 1.514 110.411 108.800 0.162 0.000 2.176 2066 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.253 2066 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.253 2066 G C 0.593 175.555 174.900 0.103 0.000 0.979 2066 G CA 1.178 46.346 45.100 0.113 0.000 0.641 2066 G HN 2.188 nan 8.290 nan 0.000 0.530 2067 T N -1.746 112.872 114.554 0.107 0.000 2.897 2067 T HA 0.931 5.281 4.350 -0.000 0.000 0.278 2067 T C 0.190 174.945 174.700 0.092 0.000 0.981 2067 T CA 0.550 62.699 62.100 0.081 0.000 0.973 2067 T CB 2.339 71.243 68.868 0.060 0.000 1.092 2067 T HN 1.829 nan 8.240 nan 0.000 0.543 2068 A N 0.082 122.944 122.820 0.069 0.000 2.530 2068 A HA 0.776 5.096 4.320 -0.000 0.000 0.288 2068 A C -1.210 176.401 177.584 0.045 0.000 1.172 2068 A CA -0.871 51.212 52.037 0.078 0.000 0.733 2068 A CB 1.672 20.718 19.000 0.076 0.000 1.320 2068 A HN 0.881 nan 8.150 nan 0.000 0.419 2069 V N 1.124 121.076 119.914 0.063 0.000 2.443 2069 V HA 0.497 4.617 4.120 -0.000 0.000 0.293 2069 V C 0.124 176.206 176.094 -0.020 0.000 1.021 2069 V CA -0.505 61.779 62.300 -0.025 0.000 0.848 2069 V CB 1.369 33.180 31.823 -0.021 0.000 0.998 2069 V HN 0.952 nan 8.190 nan 0.000 0.424 2070 R N 3.681 124.105 120.500 -0.127 0.000 2.500 2070 R HA 0.660 5.000 4.340 -0.000 0.000 0.277 2070 R C -1.633 174.521 176.300 -0.244 0.000 1.026 2070 R CA -0.319 55.751 56.100 -0.049 0.000 1.058 2070 R CB 0.984 31.265 30.300 -0.032 0.000 1.078 2070 R HN 0.524 nan 8.270 nan 0.000 0.509 2071 F N 2.333 122.286 119.950 0.004 0.000 2.659 2071 F HA 0.265 4.791 4.527 -0.000 0.000 0.342 2071 F C -0.140 175.663 175.800 0.006 0.000 1.168 2071 F CA -0.909 57.096 58.000 0.008 0.000 1.003 2071 F CB 1.639 40.647 39.000 0.013 0.000 1.267 2071 F HN 0.358 nan 8.300 nan 0.000 0.463 2072 E N 3.063 123.343 120.200 0.133 0.000 2.392 2072 E HA 0.217 4.567 4.350 -0.000 0.000 0.259 2072 E C -2.397 174.261 176.600 0.096 0.000 1.108 2072 E CA -2.077 54.375 56.400 0.086 0.000 0.916 2072 E CB 0.394 30.118 29.700 0.040 0.000 0.989 2072 E HN 0.189 nan 8.360 nan 0.000 0.432 2073 P HA -0.022 nan 4.420 nan 0.000 0.261 2073 P C 0.565 177.884 177.300 0.032 0.000 1.183 2073 P CA 1.285 64.412 63.100 0.045 0.000 0.761 2073 P CB 0.237 31.953 31.700 0.025 0.000 0.785 2074 G N 1.798 110.612 108.800 0.023 0.000 2.179 2074 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.260 2074 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.260 2074 G C 0.282 175.201 174.900 0.033 0.000 0.977 2074 G CA -0.172 44.920 45.100 -0.012 0.000 0.641 2074 G HN 0.615 nan 8.290 nan 0.000 0.533 2075 Q N 0.274 120.129 119.800 0.091 0.000 2.373 2075 Q HA 0.551 4.891 4.340 -0.000 0.000 0.255 2075 Q C 0.082 176.188 176.000 0.176 0.000 0.980 2075 Q CA 0.148 56.021 55.803 0.117 0.000 0.882 2075 Q CB 0.441 29.257 28.738 0.130 0.000 1.249 2075 Q HN 0.370 nan 8.270 nan 0.000 0.438 2076 K N 2.347 122.827 120.400 0.133 0.000 2.427 2076 K HA 0.534 4.854 4.320 -0.000 0.000 0.252 2076 K C -1.630 175.037 176.600 0.112 0.000 0.931 2076 K CA -0.705 55.672 56.287 0.150 0.000 0.793 2076 K CB 1.243 33.802 32.500 0.099 0.000 1.211 2076 K HN 0.773 nan 8.250 nan 0.000 0.426 2077 R N 1.013 121.598 120.500 0.142 0.000 2.709 2077 R HA 0.243 4.583 4.340 -0.000 0.000 0.270 2077 R C -1.710 174.631 176.300 0.068 0.000 1.038 2077 R CA -1.092 55.044 56.100 0.061 0.000 0.872 2077 R CB 1.093 31.372 30.300 -0.035 0.000 1.259 2077 R HN 0.501 nan 8.270 nan 0.000 0.473 2078 E N 1.973 122.177 120.200 0.007 0.000 2.197 2078 E HA 0.429 4.779 4.350 -0.000 0.000 0.281 2078 E C -0.670 175.895 176.600 -0.058 0.000 0.995 2078 E CA -0.937 55.451 56.400 -0.019 0.000 0.808 2078 E CB 1.709 31.391 29.700 -0.030 0.000 1.093 2078 E HN 0.499 nan 8.360 nan 0.000 0.394 2079 V N 0.931 120.785 119.914 -0.100 0.000 2.960 2079 V HA 0.578 4.698 4.120 -0.000 0.000 0.315 2079 V C -0.542 175.425 176.094 -0.212 0.000 1.087 2079 V CA -0.941 61.264 62.300 -0.158 0.000 0.982 2079 V CB 1.780 33.482 31.823 -0.202 0.000 1.039 2079 V HN 0.787 nan 8.190 nan 0.000 0.437 2080 E N 1.680 121.763 120.200 -0.196 0.000 2.166 2080 E HA 0.589 4.939 4.350 -0.000 0.000 0.275 2080 E C -1.739 174.725 176.600 -0.225 0.000 0.941 2080 E CA -0.788 55.501 56.400 -0.185 0.000 0.784 2080 E CB 1.697 31.328 29.700 -0.115 0.000 1.115 2080 E HN 0.648 nan 8.360 nan 0.000 0.399 2081 L N 3.808 124.885 121.223 -0.245 0.000 2.331 2081 L HA 0.518 4.858 4.340 -0.000 0.000 0.275 2081 L C -0.545 176.343 176.870 0.029 0.000 1.022 2081 L CA -0.815 53.907 54.840 -0.197 0.000 0.812 2081 L CB 1.628 43.478 42.059 -0.347 0.000 1.257 2081 L HN 0.386 nan 8.230 nan 0.000 0.435 2082 V N 1.805 121.777 119.914 0.097 0.000 2.735 2082 V HA 0.854 4.974 4.120 -0.000 0.000 0.310 2082 V C -0.213 175.862 176.094 -0.031 0.000 1.061 2082 V CA -0.757 61.601 62.300 0.097 0.000 0.913 2082 V CB 1.964 33.785 31.823 -0.003 0.000 1.005 2082 V HN 0.932 nan 8.190 nan 0.000 0.428 2083 A N 5.544 128.212 122.820 -0.253 0.000 2.462 2083 A HA 0.555 4.874 4.320 -0.000 0.000 0.243 2083 A C -0.268 177.182 177.584 -0.224 0.000 1.076 2083 A CA -0.056 51.610 52.037 -0.618 0.000 0.773 2083 A CB -0.126 18.501 19.000 -0.621 0.000 1.010 2083 A HN 0.672 nan 8.150 nan 0.000 0.493 2084 F N 0.672 120.479 119.950 -0.239 0.000 2.545 2084 F HA 0.386 4.913 4.527 -0.000 0.000 0.348 2084 F C 1.011 176.754 175.800 -0.095 0.000 1.163 2084 F CA 0.567 58.501 58.000 -0.110 0.000 1.331 2084 F CB 0.684 39.636 39.000 -0.080 0.000 1.138 2084 F HN 0.783 nan 8.300 nan 0.000 0.602 2085 A N 1.272 124.191 122.820 0.165 0.000 3.907 2085 A HA 0.803 5.123 4.320 -0.000 0.000 0.166 2085 A C 1.066 178.653 177.584 0.006 0.000 0.948 2085 A CA 0.020 52.090 52.037 0.055 0.000 1.077 2085 A CB -0.424 18.598 19.000 0.038 0.000 1.553 2085 A HN 1.364 nan 8.150 nan 0.000 0.740 2086 G N -0.617 108.157 108.800 -0.043 0.000 2.629 2086 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.313 2086 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.313 2086 G C 0.614 175.435 174.900 -0.133 0.000 1.217 2086 G CA 1.406 46.418 45.100 -0.146 0.000 0.994 2086 G HN 1.099 nan 8.290 nan 0.000 0.549 2087 H N 1.320 120.388 119.070 -0.004 0.000 2.553 2087 H HA 0.342 4.898 4.556 -0.000 0.000 0.265 2087 H C 1.294 176.623 175.328 0.001 0.000 0.964 2087 H CA 0.188 56.239 56.048 0.005 0.000 1.156 2087 H CB 0.235 30.009 29.762 0.020 0.000 1.411 2087 H HN 0.496 nan 8.280 nan 0.000 0.558 2088 R N 0.016 120.568 120.500 0.087 0.000 3.422 2088 R HA -0.148 4.192 4.340 -0.000 0.000 0.267 2088 R C -0.893 175.422 176.300 0.024 0.000 1.074 2088 R CA 0.312 56.442 56.100 0.050 0.000 0.718 2088 R CB -1.656 28.678 30.300 0.056 0.000 1.157 2088 R HN 0.301 nan 8.270 nan 0.000 0.440 2089 A N 0.488 123.323 122.820 0.025 0.000 2.291 2089 A HA 0.570 4.890 4.320 -0.000 0.000 0.311 2089 A C 0.119 177.654 177.584 -0.082 0.000 1.224 2089 A CA -0.502 51.529 52.037 -0.010 0.000 0.821 2089 A CB 1.342 20.453 19.000 0.185 0.000 1.172 2089 A HN 0.065 nan 8.150 nan 0.000 0.494 2090 V N 3.269 123.032 119.914 -0.252 0.000 2.364 2090 V HA 0.457 4.577 4.120 -0.000 0.000 0.272 2090 V C -0.842 175.064 176.094 -0.314 0.000 1.036 2090 V CA 0.059 62.243 62.300 -0.193 0.000 0.880 2090 V CB 0.182 31.830 31.823 -0.292 0.000 0.991 2090 V HN 0.707 nan 8.190 nan 0.000 0.460 2091 F N 3.090 123.063 119.950 0.038 0.000 2.529 2091 F HA 0.828 5.355 4.527 -0.000 0.000 0.320 2091 F C 0.772 176.498 175.800 -0.123 0.000 1.118 2091 F CA 0.572 58.561 58.000 -0.018 0.000 0.915 2091 F CB 2.132 41.097 39.000 -0.058 0.000 1.161 2091 F HN 0.836 nan 8.300 nan 0.000 0.445 2092 G N 2.142 110.987 108.800 0.075 0.000 2.445 2092 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.212 2092 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.212 2092 G C -0.101 174.782 174.900 -0.027 0.000 1.217 2092 G CA -0.207 44.816 45.100 -0.129 0.000 1.002 2092 G HN 0.868 nan 8.290 nan 0.000 0.574 2093 F N -1.577 118.392 119.950 0.032 0.000 2.187 2093 F HA -0.282 4.245 4.527 -0.000 0.000 0.326 2093 F C 2.219 178.074 175.800 0.093 0.000 0.813 2093 F CA 2.002 60.016 58.000 0.023 0.000 0.913 2093 F CB -1.009 37.922 39.000 -0.116 0.000 4.114 2093 F HN 0.554 nan 8.300 nan 0.000 0.139 2094 R N 1.517 122.216 120.500 0.332 0.000 2.334 2094 R HA 0.378 4.718 4.340 -0.000 0.000 0.216 2094 R C 0.967 177.354 176.300 0.145 0.000 0.905 2094 R CA 0.601 56.822 56.100 0.201 0.000 1.064 2094 R CB 0.332 30.736 30.300 0.174 0.000 1.046 2094 R HN 0.910 nan 8.270 nan 0.000 0.508 2095 G N 1.902 110.798 108.800 0.161 0.000 2.272 2095 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.280 2095 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.280 2095 G C 0.333 175.282 174.900 0.080 0.000 1.067 2095 G CA 0.325 45.490 45.100 0.107 0.000 0.902 2095 G HN 0.458 nan 8.290 nan 0.000 0.500 2096 E N -1.486 118.773 120.200 0.097 0.000 2.340 2096 E HA 0.195 4.545 4.350 -0.000 0.000 0.194 2096 E C 2.319 178.941 176.600 0.035 0.000 0.996 2096 E CA 0.854 57.294 56.400 0.066 0.000 0.869 2096 E CB 0.514 30.261 29.700 0.080 0.000 0.835 2096 E HN 0.685 nan 8.360 nan 0.000 0.493 2097 V N -0.734 119.186 119.914 0.011 0.000 2.950 2097 V HA 0.042 4.162 4.120 -0.000 0.000 0.231 2097 V C 0.223 176.218 176.094 -0.166 0.000 1.205 2097 V CA 0.126 62.386 62.300 -0.067 0.000 1.239 2097 V CB 0.399 32.168 31.823 -0.090 0.000 1.050 2097 V HN 0.157 nan 8.190 nan 0.000 0.498 2098 M N 1.209 120.656 119.600 -0.254 0.000 2.303 2098 M HA -0.088 4.391 4.480 -0.000 0.000 0.189 2098 M C 0.317 176.134 176.300 -0.804 0.000 0.688 2098 M CA 1.345 56.372 55.300 -0.455 0.000 0.479 2098 M CB -2.848 29.703 32.600 -0.082 0.000 1.094 2098 M HN 1.024 nan 8.290 nan 0.000 0.907 2099 G N -0.191 107.942 108.800 -1.111 0.000 2.333 2099 G HA2 0.465 4.425 3.960 -0.000 0.000 0.288 2099 G HA3 0.465 4.425 3.960 -0.000 0.000 0.288 2099 G C -3.381 171.268 174.900 -0.418 0.000 1.286 2099 G CA -0.791 43.867 45.100 -0.736 0.000 0.865 2099 G HN 0.147 nan 8.290 nan 0.000 0.506 2100 P HA 0.581 nan 4.420 nan 0.000 0.275 2100 P C -0.273 176.985 177.300 -0.071 0.000 1.228 2100 P CA 0.383 63.434 63.100 -0.080 0.000 0.786 2100 P CB 1.965 33.651 31.700 -0.024 0.000 0.927 2101 L N 0.000 121.200 121.223 -0.038 0.000 2.949 2101 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 2101 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 2101 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 2101 L HN 0.000 nan 8.230 nan 0.000 0.502