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 3hyb_1_A DATA FIRST_RESID -9 DATA SEQUENCE SSGLVPRGSH MNLKQIAKDT AKTLQSYLTY QALRTVLAQL GETNPPLALW DATA SEQUENCE LHNFSAGKVQ DGEKYIEELF LEKPDLALRI MTVREHIAEE IAEFLPEMVV DATA SEQUENCE TGIQQANMEK RRQHL 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 -9 S HA 0.000 nan 4.470 nan 0.000 0.327 -9 S C 0.000 174.601 174.600 0.002 0.000 1.055 -9 S CA 0.000 58.201 58.200 0.002 0.000 1.107 -9 S CB 0.000 63.201 63.200 0.002 0.000 0.593 -8 S N 0.698 116.400 115.700 0.003 0.000 2.699 -8 S HA 0.575 5.045 4.470 -0.000 0.000 0.251 -8 S C 1.570 176.172 174.600 0.004 0.000 1.179 -8 S CA 0.144 58.346 58.200 0.003 0.000 1.200 -8 S CB -0.593 62.609 63.200 0.003 0.000 0.848 -8 S HN 1.310 nan 8.310 nan 0.000 0.472 -7 G N 0.764 109.566 108.800 0.004 0.000 2.404 -7 G HA2 -0.012 3.947 3.960 -0.000 0.000 0.215 -7 G HA3 -0.012 3.947 3.960 -0.000 0.000 0.215 -7 G C 1.210 176.114 174.900 0.007 0.000 1.174 -7 G CA 0.683 45.786 45.100 0.005 0.000 0.780 -7 G HN 0.479 nan 8.290 nan 0.000 0.537 -6 L N 0.687 121.914 121.223 0.006 0.000 2.313 -6 L HA 0.212 4.552 4.340 -0.000 0.000 0.214 -6 L C 1.263 178.139 176.870 0.010 0.000 1.119 -6 L CA 0.001 54.846 54.840 0.008 0.000 0.809 -6 L CB -0.235 41.828 42.059 0.006 0.000 0.933 -6 L HN -0.047 nan 8.230 nan 0.000 0.449 -5 V N 1.382 121.302 119.914 0.010 0.000 2.521 -5 V HA 0.136 4.256 4.120 -0.000 0.000 0.286 -5 V C -1.713 174.391 176.094 0.017 0.000 1.034 -5 V CA -1.478 60.830 62.300 0.012 0.000 1.045 -5 V CB -0.034 31.795 31.823 0.009 0.000 0.974 -5 V HN 0.197 nan 8.190 nan 0.000 0.480 -4 P HA 0.291 nan 4.420 nan 0.000 0.268 -4 P C 1.044 178.358 177.300 0.022 0.000 1.205 -4 P CA -0.010 63.110 63.100 0.035 0.000 0.771 -4 P CB 0.521 32.256 31.700 0.059 0.000 0.858 -3 R N 2.148 122.656 120.500 0.014 0.000 2.113 -3 R HA 0.030 4.370 4.340 -0.000 0.000 0.244 -3 R C 1.290 177.584 176.300 -0.010 0.000 1.142 -3 R CA 2.030 58.128 56.100 -0.004 0.000 0.953 -3 R CB -1.601 28.688 30.300 -0.018 0.000 0.860 -3 R HN 0.748 nan 8.270 nan 0.000 0.438 -2 G N -3.942 104.849 108.800 -0.014 0.000 2.749 -2 G HA2 0.386 4.346 3.960 -0.000 0.000 0.300 -2 G HA3 0.386 4.346 3.960 -0.000 0.000 0.300 -2 G C 0.193 175.103 174.900 0.017 0.000 1.352 -2 G CA 0.551 45.639 45.100 -0.020 0.000 0.789 -2 G HN 0.428 nan 8.290 nan 0.000 0.509 -1 S N -1.562 114.151 115.700 0.020 0.000 2.540 -1 S HA 0.166 4.636 4.470 -0.000 0.000 0.218 -1 S C 0.858 175.553 174.600 0.158 0.000 0.977 -1 S CA 0.535 58.784 58.200 0.081 0.000 0.918 -1 S CB -0.486 62.742 63.200 0.048 0.000 0.806 -1 S HN 0.753 nan 8.310 nan 0.000 0.496 0 H N 0.195 119.264 119.070 -0.002 0.000 2.886 0 H HA -0.111 4.445 4.556 -0.000 0.000 0.294 0 H C -0.324 175.003 175.328 -0.002 0.000 1.246 0 H CA 1.204 57.251 56.048 -0.002 0.000 1.142 0 H CB -1.700 28.060 29.762 -0.002 0.000 1.358 0 H HN 0.386 nan 8.280 nan 0.000 0.406 1 M N 1.187 120.822 119.600 0.057 0.000 2.741 1 M HA 0.139 4.619 4.480 -0.000 0.000 0.283 1 M C 0.452 176.758 176.300 0.011 0.000 1.176 1 M CA -0.398 54.924 55.300 0.036 0.000 1.139 1 M CB 0.365 32.981 32.600 0.027 0.000 1.234 1 M HN 0.199 nan 8.290 nan 0.000 0.497 2 N N 2.908 121.615 118.700 0.012 0.000 2.605 2 N HA 0.129 4.869 4.740 -0.000 0.000 0.258 2 N C 0.665 176.178 175.510 0.005 0.000 1.156 2 N CA 0.075 53.125 53.050 -0.000 0.000 1.008 2 N CB 0.279 38.766 38.487 0.000 0.000 1.354 2 N HN 0.654 nan 8.380 nan 0.000 0.509 3 L N 2.426 123.650 121.223 0.002 0.000 2.046 3 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 3 L C 2.112 178.984 176.870 0.004 0.000 1.077 3 L CA 1.113 55.956 54.840 0.004 0.000 0.747 3 L CB -0.228 41.832 42.059 0.002 0.000 0.896 3 L HN 0.452 nan 8.230 nan 0.000 0.432 4 K N -0.343 120.058 120.400 0.002 0.000 2.063 4 K HA -0.258 4.062 4.320 -0.000 0.000 0.208 4 K C 2.219 178.822 176.600 0.006 0.000 1.048 4 K CA 1.490 57.779 56.287 0.003 0.000 0.928 4 K CB -0.110 32.391 32.500 0.001 0.000 0.713 4 K HN 0.103 nan 8.250 nan 0.000 0.442 5 Q N 1.120 120.923 119.800 0.006 0.000 2.083 5 Q HA -0.022 4.318 4.340 -0.000 0.000 0.198 5 Q C 1.789 177.795 176.000 0.010 0.000 0.969 5 Q CA 1.329 57.137 55.803 0.009 0.000 0.838 5 Q CB -0.062 28.682 28.738 0.010 0.000 0.900 5 Q HN 0.288 nan 8.270 nan 0.000 0.436 6 I N 0.046 120.622 120.570 0.010 0.000 2.179 6 I HA -0.293 3.876 4.170 -0.000 0.000 0.242 6 I C 2.177 178.299 176.117 0.009 0.000 1.088 6 I CA 1.082 62.388 61.300 0.010 0.000 1.357 6 I CB -0.509 37.498 38.000 0.010 0.000 1.051 6 I HN 0.254 nan 8.210 nan 0.000 0.409 7 A N 0.599 123.424 122.820 0.009 0.000 1.877 7 A HA -0.262 4.058 4.320 -0.000 0.000 0.216 7 A C 2.339 179.930 177.584 0.012 0.000 1.186 7 A CA 1.866 53.908 52.037 0.009 0.000 0.620 7 A CB -0.569 18.436 19.000 0.008 0.000 0.822 7 A HN 0.274 nan 8.150 nan 0.000 0.443 8 K N -0.587 119.820 120.400 0.012 0.000 2.044 8 K HA -0.216 4.104 4.320 -0.000 0.000 0.210 8 K C 1.579 178.189 176.600 0.017 0.000 1.049 8 K CA 1.934 58.230 56.287 0.015 0.000 0.927 8 K CB -0.210 32.298 32.500 0.013 0.000 0.713 8 K HN 0.435 nan 8.250 nan 0.000 0.443 9 D N -0.716 119.692 120.400 0.014 0.000 2.144 9 D HA -0.090 4.550 4.640 -0.000 0.000 0.200 9 D C 1.779 178.088 176.300 0.014 0.000 0.978 9 D CA 1.175 55.184 54.000 0.014 0.000 0.833 9 D CB -0.283 40.523 40.800 0.011 0.000 0.961 9 D HN 0.190 nan 8.370 nan 0.000 0.470 10 T N 0.468 115.029 114.554 0.012 0.000 2.821 10 T HA -0.058 4.292 4.350 -0.000 0.000 0.267 10 T C 1.987 176.699 174.700 0.019 0.000 1.046 10 T CA 1.246 63.352 62.100 0.009 0.000 1.139 10 T CB -0.143 68.728 68.868 0.005 0.000 0.871 10 T HN 0.171 nan 8.240 nan 0.000 0.454 11 A N 1.698 124.532 122.820 0.024 0.000 1.873 11 A HA 0.016 4.336 4.320 -0.000 0.000 0.215 11 A C 2.589 180.199 177.584 0.042 0.000 1.186 11 A CA 2.287 54.344 52.037 0.032 0.000 0.616 11 A CB -1.101 17.916 19.000 0.028 0.000 0.823 11 A HN 0.529 nan 8.150 nan 0.000 0.442 12 K N -0.915 119.508 120.400 0.038 0.000 2.063 12 K HA -0.135 4.184 4.320 -0.000 0.000 0.208 12 K C 2.066 178.698 176.600 0.053 0.000 1.048 12 K CA 2.378 58.692 56.287 0.045 0.000 0.928 12 K CB -1.898 30.624 32.500 0.036 0.000 0.713 12 K HN 0.515 nan 8.250 nan 0.000 0.442 13 T N 0.926 115.506 114.554 0.043 0.000 2.788 13 T HA -0.087 4.263 4.350 -0.000 0.000 0.268 13 T C 1.906 176.656 174.700 0.083 0.000 1.044 13 T CA 1.270 63.398 62.100 0.047 0.000 1.139 13 T CB -0.235 68.642 68.868 0.015 0.000 0.867 13 T HN 0.293 nan 8.240 nan 0.000 0.454 14 L N 1.297 122.566 121.223 0.076 0.000 1.988 14 L HA -0.015 4.325 4.340 -0.000 0.000 0.207 14 L C 2.640 179.597 176.870 0.146 0.000 1.071 14 L CA 1.943 56.850 54.840 0.110 0.000 0.744 14 L CB -1.150 40.955 42.059 0.076 0.000 0.893 14 L HN 0.230 nan 8.230 nan 0.000 0.433 15 Q N -0.806 119.057 119.800 0.106 0.000 2.118 15 Q HA -0.270 4.070 4.340 -0.000 0.000 0.211 15 Q C 2.069 178.137 176.000 0.115 0.000 0.998 15 Q CA 2.983 58.847 55.803 0.101 0.000 0.872 15 Q CB -0.281 28.505 28.738 0.080 0.000 0.925 15 Q HN 0.594 nan 8.270 nan 0.000 0.414 16 S N -0.845 114.926 115.700 0.118 0.000 2.383 16 S HA -0.131 4.339 4.470 -0.000 0.000 0.227 16 S C 1.479 176.171 174.600 0.153 0.000 1.026 16 S CA 0.960 59.230 58.200 0.117 0.000 0.981 16 S CB -0.512 62.743 63.200 0.092 0.000 0.818 16 S HN 0.531 nan 8.310 nan 0.000 0.472 17 Y N 2.340 122.678 120.300 0.063 0.000 2.224 17 Y HA -0.014 4.535 4.550 -0.001 0.000 0.289 17 Y C 1.828 177.816 175.900 0.146 0.000 1.146 17 Y CA 1.061 59.224 58.100 0.105 0.000 1.182 17 Y CB -0.371 38.134 38.460 0.075 0.000 0.983 17 Y HN 0.148 nan 8.280 nan 0.000 0.524 18 L N -1.214 120.090 121.223 0.135 0.000 2.141 18 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 18 L C 2.204 179.072 176.870 -0.003 0.000 1.094 18 L CA 1.630 56.497 54.840 0.046 0.000 0.763 18 L CB -0.848 41.270 42.059 0.097 0.000 0.908 18 L HN 0.194 nan 8.230 nan 0.000 0.437 19 T N -1.137 113.440 114.554 0.038 0.000 2.737 19 T HA -0.241 4.109 4.350 -0.000 0.000 0.265 19 T C 1.709 176.393 174.700 -0.028 0.000 1.038 19 T CA 1.371 63.497 62.100 0.043 0.000 1.144 19 T CB -0.351 68.576 68.868 0.099 0.000 0.866 19 T HN 0.347 nan 8.240 nan 0.000 0.434 20 Y N 1.658 121.832 120.300 -0.210 0.000 2.224 20 Y HA -0.132 4.418 4.550 -0.002 0.000 0.289 20 Y C 2.515 178.235 175.900 -0.300 0.000 1.146 20 Y CA 1.393 59.312 58.100 -0.302 0.000 1.182 20 Y CB -0.314 37.948 38.460 -0.331 0.000 0.983 20 Y HN 0.112 nan 8.280 nan 0.000 0.524 21 Q N 0.015 119.533 119.800 -0.469 0.000 2.187 21 Q HA 0.030 4.370 4.340 -0.000 0.000 0.199 21 Q C 2.350 178.179 176.000 -0.285 0.000 0.957 21 Q CA 1.257 56.766 55.803 -0.490 0.000 0.857 21 Q CB -0.321 28.192 28.738 -0.374 0.000 0.929 21 Q HN 0.561 nan 8.270 nan 0.000 0.453 22 A N 0.251 122.971 122.820 -0.167 0.000 1.902 22 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 22 A C 1.926 179.460 177.584 -0.082 0.000 1.181 22 A CA 1.379 53.367 52.037 -0.082 0.000 0.623 22 A CB -0.819 18.175 19.000 -0.010 0.000 0.818 22 A HN 0.475 nan 8.150 nan 0.000 0.443 23 L N 0.205 121.360 121.223 -0.114 0.000 2.013 23 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 23 L C 2.422 179.210 176.870 -0.137 0.000 1.073 23 L CA 2.221 57.006 54.840 -0.092 0.000 0.753 23 L CB -0.635 41.327 42.059 -0.161 0.000 0.890 23 L HN 0.387 nan 8.230 nan 0.000 0.432 24 R N -1.346 118.987 120.500 -0.279 0.000 2.081 24 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 24 R C 2.111 178.334 176.300 -0.129 0.000 1.131 24 R CA 1.762 57.716 56.100 -0.242 0.000 0.960 24 R CB -0.939 29.142 30.300 -0.366 0.000 0.856 24 R HN 0.425 nan 8.270 nan 0.000 0.436 25 T N 0.990 115.472 114.554 -0.120 0.000 2.652 25 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 25 T C 2.010 176.689 174.700 -0.035 0.000 1.039 25 T CA 1.788 63.846 62.100 -0.071 0.000 1.153 25 T CB -0.282 68.546 68.868 -0.067 0.000 0.863 25 T HN 0.280 nan 8.240 nan 0.000 0.428 26 V N 0.622 120.524 119.914 -0.020 0.000 2.548 26 V HA -0.019 4.101 4.120 -0.000 0.000 0.249 26 V C 2.263 178.369 176.094 0.020 0.000 1.055 26 V CA 1.153 63.457 62.300 0.007 0.000 1.065 26 V CB -0.836 31.000 31.823 0.021 0.000 0.681 26 V HN 0.244 nan 8.190 nan 0.000 0.462 27 L N 1.421 122.658 121.223 0.024 0.000 2.013 27 L HA -0.067 4.272 4.340 -0.000 0.000 0.212 27 L C 2.820 179.703 176.870 0.022 0.000 1.073 27 L CA 2.575 57.441 54.840 0.043 0.000 0.753 27 L CB -1.594 40.490 42.059 0.042 0.000 0.890 27 L HN 0.459 nan 8.230 nan 0.000 0.432 28 A N -1.853 120.966 122.820 -0.002 0.000 1.930 28 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 28 A C 2.135 179.717 177.584 -0.003 0.000 1.175 28 A CA 1.229 53.262 52.037 -0.008 0.000 0.627 28 A CB -0.354 18.633 19.000 -0.023 0.000 0.815 28 A HN 0.526 nan 8.150 nan 0.000 0.443 29 Q N -0.303 119.496 119.800 -0.002 0.000 2.079 29 Q HA -0.036 4.304 4.340 -0.000 0.000 0.200 29 Q C 2.186 178.189 176.000 0.006 0.000 0.974 29 Q CA 1.080 56.884 55.803 0.001 0.000 0.840 29 Q CB -0.376 28.362 28.738 0.001 0.000 0.898 29 Q HN 0.716 nan 8.270 nan 0.000 0.430 30 L N -0.173 121.059 121.223 0.014 0.000 2.083 30 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 30 L C 2.363 179.245 176.870 0.020 0.000 1.083 30 L CA 1.121 55.973 54.840 0.021 0.000 0.752 30 L CB -0.920 41.164 42.059 0.041 0.000 0.899 30 L HN 0.283 nan 8.230 nan 0.000 0.433 31 G N -0.284 108.526 108.800 0.017 0.000 2.469 31 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.220 31 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.220 31 G C 1.457 176.359 174.900 0.003 0.000 1.136 31 G CA 0.761 45.866 45.100 0.009 0.000 0.759 31 G HN 0.445 nan 8.290 nan 0.000 0.562 32 E N -0.468 119.733 120.200 0.002 0.000 2.051 32 E HA -0.064 4.286 4.350 -0.000 0.000 0.189 32 E C 2.887 179.487 176.600 0.001 0.000 0.979 32 E CA 1.447 57.846 56.400 -0.000 0.000 0.803 32 E CB -0.095 29.604 29.700 -0.002 0.000 0.761 32 E HN 0.582 nan 8.360 nan 0.000 0.451 33 T N -1.620 112.935 114.554 0.002 0.000 3.031 33 T HA 0.020 4.370 4.350 -0.000 0.000 0.254 33 T C 0.972 175.672 174.700 -0.001 0.000 1.060 33 T CA 0.292 62.391 62.100 -0.001 0.000 1.135 33 T CB 0.265 69.132 68.868 -0.003 0.000 0.896 33 T HN -0.136 nan 8.240 nan 0.000 0.472 34 N N 1.316 120.019 118.700 0.004 0.000 2.716 34 N HA 0.349 5.089 4.740 -0.000 0.000 0.245 34 N C -2.695 172.827 175.510 0.020 0.000 1.495 34 N CA -1.813 51.240 53.050 0.006 0.000 0.759 34 N CB 1.561 40.046 38.487 -0.003 0.000 1.261 34 N HN -0.042 nan 8.380 nan 0.000 0.515 35 P HA -0.101 nan 4.420 nan 0.000 0.216 35 P C -1.435 175.891 177.300 0.042 0.000 1.157 35 P CA 1.521 64.636 63.100 0.024 0.000 0.880 35 P CB -0.367 31.341 31.700 0.013 0.000 0.791 36 P HA -0.114 nan 4.420 nan 0.000 0.217 36 P C 1.600 178.970 177.300 0.116 0.000 1.150 36 P CA 0.831 63.972 63.100 0.070 0.000 0.832 36 P CB -0.381 31.347 31.700 0.047 0.000 0.787 37 L N -0.515 120.759 121.223 0.086 0.000 2.156 37 L HA 0.039 4.379 4.340 -0.000 0.000 0.208 37 L C 2.223 179.207 176.870 0.189 0.000 1.095 37 L CA 1.515 56.423 54.840 0.114 0.000 0.770 37 L CB -1.482 40.586 42.059 0.014 0.000 0.914 37 L HN -0.138 nan 8.230 nan 0.000 0.439 38 A N -0.554 122.344 122.820 0.130 0.000 1.883 38 A HA -0.240 4.079 4.320 -0.000 0.000 0.217 38 A C 2.224 179.914 177.584 0.177 0.000 1.186 38 A CA 2.090 54.208 52.037 0.134 0.000 0.624 38 A CB -1.025 18.018 19.000 0.073 0.000 0.822 38 A HN 0.438 nan 8.150 nan 0.000 0.444 39 L N -1.726 119.589 121.223 0.153 0.000 2.046 39 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 39 L C 2.150 179.152 176.870 0.220 0.000 1.077 39 L CA 2.223 57.151 54.840 0.145 0.000 0.747 39 L CB -0.960 41.157 42.059 0.096 0.000 0.896 39 L HN 0.643 nan 8.230 nan 0.000 0.432 40 W N -0.346 121.009 121.300 0.092 0.000 2.335 40 W HA -0.296 4.364 4.660 -0.000 0.000 0.311 40 W C 2.395 179.008 176.519 0.156 0.000 1.213 40 W CA 2.135 59.541 57.345 0.100 0.000 1.274 40 W CB -0.361 29.125 29.460 0.042 0.000 1.148 40 W HN 0.256 nan 8.180 nan 0.000 0.498 41 L N 0.271 121.780 121.223 0.477 0.000 2.046 41 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 41 L C 2.794 179.801 176.870 0.228 0.000 1.077 41 L CA 2.604 57.673 54.840 0.382 0.000 0.747 41 L CB -1.503 40.783 42.059 0.378 0.000 0.896 41 L HN 0.254 nan 8.230 nan 0.000 0.432 42 H N -0.548 118.583 119.070 0.103 0.000 2.293 42 H HA -0.136 4.420 4.556 0.001 0.000 0.300 42 H C 1.796 177.121 175.328 -0.005 0.000 1.082 42 H CA 1.970 58.050 56.048 0.053 0.000 1.308 42 H CB 0.089 29.875 29.762 0.040 0.000 1.375 42 H HN 0.360 nan 8.280 nan 0.000 0.495 43 N N 0.499 119.232 118.700 0.056 0.000 2.166 43 N HA -0.149 4.591 4.740 -0.000 0.000 0.186 43 N C 1.917 177.300 175.510 -0.212 0.000 1.019 43 N CA 1.147 54.152 53.050 -0.075 0.000 0.856 43 N CB -0.910 37.551 38.487 -0.043 0.000 0.993 43 N HN 0.361 nan 8.380 nan 0.000 0.426 44 F N 1.394 121.060 119.950 -0.474 0.000 2.134 44 F HA -0.056 4.470 4.527 -0.001 0.000 0.299 44 F C 2.070 177.742 175.800 -0.212 0.000 1.097 44 F CA 1.076 58.763 58.000 -0.522 0.000 1.264 44 F CB -0.214 38.190 39.000 -0.994 0.000 1.001 44 F HN -0.098 nan 8.300 nan 0.000 0.479 45 S N 0.497 116.125 115.700 -0.120 0.000 2.489 45 S HA 0.200 4.670 4.470 -0.000 0.000 0.228 45 S C 1.098 175.591 174.600 -0.179 0.000 0.995 45 S CA 0.327 58.507 58.200 -0.034 0.000 0.934 45 S CB -0.737 62.564 63.200 0.168 0.000 0.771 45 S HN 0.468 nan 8.310 nan 0.000 0.522 46 A N 1.386 124.054 122.820 -0.253 0.000 2.513 46 A HA 0.444 4.764 4.320 -0.000 0.000 0.274 46 A C 1.346 178.821 177.584 -0.181 0.000 1.115 46 A CA 0.464 52.362 52.037 -0.232 0.000 0.792 46 A CB -1.127 17.723 19.000 -0.250 0.000 1.053 46 A HN 0.934 nan 8.150 nan 0.000 0.515 47 G N 2.338 111.052 108.800 -0.143 0.000 2.182 47 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.248 47 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.248 47 G C 0.483 175.315 174.900 -0.114 0.000 1.042 47 G CA 0.679 45.708 45.100 -0.118 0.000 0.775 47 G HN 0.798 nan 8.290 nan 0.000 0.501 48 K N -0.896 119.439 120.400 -0.108 0.000 2.440 48 K HA 0.262 4.582 4.320 -0.000 0.000 0.207 48 K C 1.863 178.466 176.600 0.005 0.000 1.112 48 K CA 0.677 56.943 56.287 -0.036 0.000 1.036 48 K CB 0.845 33.337 32.500 -0.014 0.000 0.935 48 K HN 0.490 nan 8.250 nan 0.000 0.564 49 V N -1.591 118.254 119.914 -0.114 0.000 3.577 49 V HA 0.047 4.167 4.120 -0.000 0.000 0.294 49 V C 2.106 178.132 176.094 -0.113 0.000 1.317 49 V CA 1.015 63.206 62.300 -0.182 0.000 1.169 49 V CB -0.703 30.993 31.823 -0.213 0.000 1.011 49 V HN 0.183 nan 8.190 nan 0.000 0.426 50 Q N 1.120 120.880 119.800 -0.067 0.000 2.046 50 Q HA -0.147 4.193 4.340 -0.000 0.000 0.200 50 Q C 1.242 177.241 176.000 -0.001 0.000 0.975 50 Q CA 1.953 57.728 55.803 -0.046 0.000 0.836 50 Q CB -0.276 28.441 28.738 -0.036 0.000 0.896 50 Q HN 0.730 nan 8.270 nan 0.000 0.428 51 D N -1.571 118.850 120.400 0.034 0.000 2.440 51 D HA 0.470 5.110 4.640 -0.000 0.000 0.239 51 D C 1.095 177.466 176.300 0.119 0.000 1.084 51 D CA -0.056 53.983 54.000 0.066 0.000 0.843 51 D CB 0.985 41.822 40.800 0.062 0.000 1.097 51 D HN 0.114 nan 8.370 nan 0.000 0.531 52 G N 3.127 111.998 108.800 0.119 0.000 2.432 52 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.219 52 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.219 52 G C 1.124 176.152 174.900 0.214 0.000 1.135 52 G CA 0.511 45.713 45.100 0.171 0.000 0.767 52 G HN 0.453 nan 8.290 nan 0.000 0.550 53 E N 0.619 120.914 120.200 0.157 0.000 2.076 53 E HA 0.018 4.367 4.350 -0.000 0.000 0.190 53 E C 2.859 179.548 176.600 0.148 0.000 0.979 53 E CA 1.329 57.815 56.400 0.144 0.000 0.807 53 E CB -0.571 29.191 29.700 0.103 0.000 0.761 53 E HN 0.495 nan 8.360 nan 0.000 0.454 54 K N 1.116 121.600 120.400 0.139 0.000 2.063 54 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 54 K C 2.054 178.753 176.600 0.165 0.000 1.048 54 K CA 1.622 57.986 56.287 0.128 0.000 0.928 54 K CB -1.408 31.153 32.500 0.103 0.000 0.713 54 K HN 0.229 nan 8.250 nan 0.000 0.442 55 Y N 0.719 121.077 120.300 0.096 0.000 2.070 55 Y HA -0.136 4.414 4.550 -0.000 0.000 0.280 55 Y C 2.161 178.174 175.900 0.190 0.000 1.148 55 Y CA 1.898 60.074 58.100 0.126 0.000 1.125 55 Y CB -0.279 38.244 38.460 0.105 0.000 0.975 55 Y HN 0.175 nan 8.280 nan 0.000 0.492 56 I N 0.223 120.858 120.570 0.108 0.000 2.194 56 I HA -0.317 3.853 4.170 -0.000 0.000 0.246 56 I C 2.396 178.580 176.117 0.112 0.000 1.093 56 I CA 1.896 63.224 61.300 0.047 0.000 1.355 56 I CB -0.391 37.717 38.000 0.180 0.000 1.046 56 I HN 0.275 nan 8.210 nan 0.000 0.413 57 E N 1.060 121.357 120.200 0.162 0.000 2.110 57 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 57 E C 2.014 178.711 176.600 0.161 0.000 0.988 57 E CA 1.367 57.879 56.400 0.187 0.000 0.804 57 E CB -0.067 29.705 29.700 0.120 0.000 0.745 57 E HN 0.408 nan 8.360 nan 0.000 0.458 58 E N -0.343 119.931 120.200 0.124 0.000 2.110 58 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 58 E C 2.001 178.729 176.600 0.213 0.000 0.988 58 E CA 0.902 57.416 56.400 0.189 0.000 0.804 58 E CB -0.164 29.664 29.700 0.212 0.000 0.745 58 E HN 0.214 nan 8.360 nan 0.000 0.458 59 L N 0.127 121.370 121.223 0.033 0.000 2.109 59 L HA -0.050 4.290 4.340 -0.000 0.000 0.207 59 L C 1.989 178.762 176.870 -0.162 0.000 1.086 59 L CA 1.258 55.966 54.840 -0.220 0.000 0.760 59 L CB -0.531 41.300 42.059 -0.381 0.000 0.910 59 L HN 0.002 nan 8.230 nan 0.000 0.437 60 F N -0.520 119.382 119.950 -0.081 0.000 2.154 60 F HA -0.307 4.220 4.527 0.001 0.000 0.301 60 F C 2.137 177.906 175.800 -0.051 0.000 1.087 60 F CA 1.638 59.604 58.000 -0.057 0.000 1.274 60 F CB -0.163 38.820 39.000 -0.028 0.000 1.009 60 F HN 0.081 nan 8.300 nan 0.000 0.485 61 L N -0.881 120.449 121.223 0.179 0.000 2.093 61 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 61 L C 2.221 179.120 176.870 0.047 0.000 1.085 61 L CA 1.079 55.985 54.840 0.110 0.000 0.755 61 L CB -0.630 41.494 42.059 0.108 0.000 0.904 61 L HN 0.098 nan 8.230 nan 0.000 0.435 62 E N 0.334 120.531 120.200 -0.005 0.000 2.079 62 E HA 0.012 4.361 4.350 -0.000 0.000 0.191 62 E C 0.558 177.030 176.600 -0.213 0.000 0.961 62 E CA 0.716 57.080 56.400 -0.060 0.000 0.823 62 E CB 0.195 29.916 29.700 0.035 0.000 0.789 62 E HN 0.132 nan 8.360 nan 0.000 0.459 63 K N 1.071 121.309 120.400 -0.270 0.000 2.827 63 K HA 0.181 4.500 4.320 -0.000 0.000 0.186 63 K C -2.150 174.267 176.600 -0.305 0.000 1.093 63 K CA -1.496 54.589 56.287 -0.337 0.000 0.993 63 K CB 1.818 34.027 32.500 -0.484 0.000 1.199 63 K HN -0.168 nan 8.250 nan 0.000 0.598 64 P HA -0.222 nan 4.420 nan 0.000 0.219 64 P C 0.241 177.320 177.300 -0.368 0.000 1.146 64 P CA 1.306 64.205 63.100 -0.335 0.000 0.808 64 P CB 0.326 32.058 31.700 0.052 0.000 0.779 65 D N 0.201 120.464 120.400 -0.228 0.000 2.092 65 D HA -0.162 4.478 4.640 -0.000 0.000 0.193 65 D C 1.997 178.184 176.300 -0.189 0.000 0.994 65 D CA 0.944 54.839 54.000 -0.175 0.000 0.828 65 D CB -0.957 39.757 40.800 -0.143 0.000 0.963 65 D HN 0.085 nan 8.370 nan 0.000 0.450 66 L N 1.355 122.452 121.223 -0.210 0.000 2.056 66 L HA 0.009 4.349 4.340 -0.000 0.000 0.207 66 L C 2.819 179.576 176.870 -0.189 0.000 1.078 66 L CA 1.249 55.996 54.840 -0.156 0.000 0.749 66 L CB -1.449 40.537 42.059 -0.123 0.000 0.901 66 L HN 0.085 nan 8.230 nan 0.000 0.433 67 A N -0.520 122.088 122.820 -0.353 0.000 1.892 67 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 67 A C 2.352 179.733 177.584 -0.338 0.000 1.188 67 A CA 2.049 53.812 52.037 -0.456 0.000 0.631 67 A CB -0.898 17.487 19.000 -1.025 0.000 0.822 67 A HN 0.406 nan 8.150 nan 0.000 0.447 68 L N -1.429 119.578 121.223 -0.361 0.000 2.093 68 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 68 L C 2.872 179.704 176.870 -0.064 0.000 1.085 68 L CA 1.347 56.098 54.840 -0.148 0.000 0.755 68 L CB -0.435 41.569 42.059 -0.093 0.000 0.904 68 L HN 0.356 nan 8.230 nan 0.000 0.435 69 R N 0.083 120.539 120.500 -0.074 0.000 2.080 69 R HA -0.157 4.183 4.340 -0.000 0.000 0.236 69 R C 2.324 178.627 176.300 0.004 0.000 1.137 69 R CA 1.587 57.671 56.100 -0.027 0.000 0.943 69 R CB -0.445 29.837 30.300 -0.030 0.000 0.846 69 R HN 0.287 nan 8.270 nan 0.000 0.431 70 I N 0.568 121.143 120.570 0.008 0.000 2.208 70 I HA -0.333 3.837 4.170 -0.000 0.000 0.245 70 I C 2.466 178.618 176.117 0.059 0.000 1.097 70 I CA 1.408 62.739 61.300 0.052 0.000 1.363 70 I CB -0.120 37.947 38.000 0.112 0.000 1.051 70 I HN 0.241 nan 8.210 nan 0.000 0.413 71 M N -0.319 119.309 119.600 0.048 0.000 2.108 71 M HA -0.221 4.258 4.480 -0.000 0.000 0.261 71 M C 2.253 178.591 176.300 0.064 0.000 1.066 71 M CA 2.075 57.416 55.300 0.068 0.000 1.107 71 M CB -0.536 32.109 32.600 0.075 0.000 1.356 71 M HN 0.251 nan 8.290 nan 0.000 0.406 72 T N -0.141 114.443 114.554 0.049 0.000 2.777 72 T HA -0.074 4.276 4.350 -0.000 0.000 0.266 72 T C 1.825 176.576 174.700 0.085 0.000 1.040 72 T CA 1.236 63.366 62.100 0.050 0.000 1.141 72 T CB -0.267 68.620 68.868 0.032 0.000 0.868 72 T HN 0.149 nan 8.240 nan 0.000 0.444 73 V N 2.849 122.811 119.914 0.080 0.000 2.307 73 V HA -0.165 3.955 4.120 -0.000 0.000 0.245 73 V C 2.790 178.937 176.094 0.088 0.000 1.045 73 V CA 1.793 64.148 62.300 0.093 0.000 1.024 73 V CB -0.720 31.131 31.823 0.047 0.000 0.651 73 V HN 0.508 nan 8.190 nan 0.000 0.449 74 R N 0.951 121.492 120.500 0.069 0.000 2.105 74 R HA -0.248 4.092 4.340 -0.000 0.000 0.239 74 R C 2.090 178.442 176.300 0.086 0.000 1.135 74 R CA 2.329 58.469 56.100 0.067 0.000 0.967 74 R CB -0.585 29.758 30.300 0.071 0.000 0.861 74 R HN 0.632 nan 8.270 nan 0.000 0.442 75 E N 0.130 120.386 120.200 0.094 0.000 2.047 75 E HA -0.250 4.099 4.350 -0.000 0.000 0.191 75 E C 2.029 178.711 176.600 0.136 0.000 0.987 75 E CA 1.328 57.784 56.400 0.093 0.000 0.799 75 E CB -0.199 29.542 29.700 0.069 0.000 0.752 75 E HN 0.641 nan 8.360 nan 0.000 0.449 76 H N -0.183 118.905 119.070 0.030 0.000 2.326 76 H HA -0.078 4.478 4.556 0.000 0.000 0.301 76 H C 2.293 177.643 175.328 0.036 0.000 1.081 76 H CA 1.327 57.392 56.048 0.029 0.000 1.334 76 H CB 0.106 29.881 29.762 0.023 0.000 1.385 76 H HN 0.163 nan 8.280 nan 0.000 0.504 77 I N 0.708 121.342 120.570 0.106 0.000 2.151 77 I HA -0.322 3.848 4.170 -0.000 0.000 0.243 77 I C 2.865 179.026 176.117 0.074 0.000 1.080 77 I CA 1.129 62.444 61.300 0.025 0.000 1.339 77 I CB -0.406 37.602 38.000 0.012 0.000 1.039 77 I HN 0.386 nan 8.210 nan 0.000 0.409 78 A N 0.373 123.248 122.820 0.091 0.000 1.902 78 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 78 A C 2.175 179.811 177.584 0.086 0.000 1.181 78 A CA 1.848 53.937 52.037 0.086 0.000 0.623 78 A CB -0.658 18.389 19.000 0.078 0.000 0.818 78 A HN 0.473 nan 8.150 nan 0.000 0.443 79 E N -0.435 119.829 120.200 0.105 0.000 2.204 79 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 79 E C 1.893 178.561 176.600 0.114 0.000 0.990 79 E CA 1.139 57.599 56.400 0.100 0.000 0.821 79 E CB -0.029 29.744 29.700 0.120 0.000 0.750 79 E HN 0.609 nan 8.360 nan 0.000 0.477 80 E N 0.222 120.507 120.200 0.141 0.000 2.086 80 E HA -0.074 4.276 4.350 -0.000 0.000 0.190 80 E C 2.275 179.015 176.600 0.233 0.000 0.975 80 E CA 0.852 57.347 56.400 0.159 0.000 0.813 80 E CB 0.146 29.898 29.700 0.087 0.000 0.768 80 E HN 0.452 nan 8.360 nan 0.000 0.457 81 I N -2.893 117.793 120.570 0.193 0.000 4.035 81 I HA 0.343 4.512 4.170 -0.000 0.000 0.321 81 I C 2.203 178.445 176.117 0.209 0.000 1.289 81 I CA 0.386 61.858 61.300 0.287 0.000 1.236 81 I CB 0.162 38.275 38.000 0.189 0.000 1.076 81 I HN -0.168 nan 8.210 nan 0.000 0.418 82 A N 2.872 125.745 122.820 0.087 0.000 1.908 82 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 82 A C 2.327 179.891 177.584 -0.033 0.000 1.181 82 A CA 2.202 54.262 52.037 0.038 0.000 0.627 82 A CB -0.909 18.105 19.000 0.023 0.000 0.818 82 A HN 0.768 nan 8.150 nan 0.000 0.445 83 E N -1.467 118.628 120.200 -0.177 0.000 2.333 83 E HA -0.147 4.202 4.350 -0.000 0.000 0.198 83 E C 1.111 177.484 176.600 -0.379 0.000 1.007 83 E CA 1.179 57.377 56.400 -0.336 0.000 0.845 83 E CB -0.390 29.000 29.700 -0.516 0.000 0.766 83 E HN 0.624 nan 8.360 nan 0.000 0.507 84 F N 0.512 120.474 119.950 0.020 0.000 2.746 84 F HA 0.277 4.805 4.527 0.000 0.000 0.297 84 F C 1.726 177.535 175.800 0.015 0.000 1.113 84 F CA -0.080 57.930 58.000 0.016 0.000 1.367 84 F CB 0.072 39.081 39.000 0.016 0.000 1.111 84 F HN -0.064 nan 8.300 nan 0.000 0.590 85 L N 0.514 121.830 121.223 0.154 0.000 2.056 85 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 85 L C -0.315 176.593 176.870 0.064 0.000 1.078 85 L CA 1.090 55.991 54.840 0.102 0.000 0.749 85 L CB -1.991 40.115 42.059 0.078 0.000 0.901 85 L HN 0.045 nan 8.230 nan 0.000 0.433 86 P HA -0.204 nan 4.420 nan 0.000 0.213 86 P C 1.407 178.729 177.300 0.037 0.000 1.170 86 P CA 1.392 64.509 63.100 0.028 0.000 0.902 86 P CB 0.010 31.717 31.700 0.011 0.000 0.789 87 E N -0.884 119.347 120.200 0.052 0.000 2.070 87 E HA -0.202 4.148 4.350 -0.000 0.000 0.197 87 E C 2.050 178.681 176.600 0.051 0.000 1.004 87 E CA 1.437 57.871 56.400 0.055 0.000 0.805 87 E CB -0.476 29.272 29.700 0.080 0.000 0.744 87 E HN 0.236 nan 8.360 nan 0.000 0.451 88 M N -0.041 119.599 119.600 0.065 0.000 2.213 88 M HA -0.155 4.324 4.480 -0.000 0.000 0.263 88 M C 2.306 178.624 176.300 0.029 0.000 1.062 88 M CA 1.005 56.335 55.300 0.049 0.000 1.105 88 M CB 0.054 32.691 32.600 0.061 0.000 1.385 88 M HN 0.017 nan 8.290 nan 0.000 0.417 89 V N -0.906 119.025 119.914 0.027 0.000 2.446 89 V HA -0.138 3.982 4.120 -0.000 0.000 0.244 89 V C 2.194 178.294 176.094 0.010 0.000 1.039 89 V CA 1.029 63.336 62.300 0.013 0.000 1.045 89 V CB -0.162 31.667 31.823 0.010 0.000 0.681 89 V HN 0.218 nan 8.190 nan 0.000 0.459 90 V N 0.919 120.842 119.914 0.015 0.000 2.244 90 V HA -0.233 3.886 4.120 -0.000 0.000 0.244 90 V C 2.881 178.982 176.094 0.011 0.000 1.042 90 V CA 2.649 64.956 62.300 0.012 0.000 1.006 90 V CB -1.056 30.775 31.823 0.013 0.000 0.641 90 V HN 0.789 nan 8.190 nan 0.000 0.446 91 T N -1.399 113.164 114.554 0.015 0.000 2.915 91 T HA -0.041 4.308 4.350 -0.000 0.000 0.269 91 T C 1.909 176.615 174.700 0.009 0.000 1.071 91 T CA 1.452 63.559 62.100 0.013 0.000 1.132 91 T CB -0.526 68.352 68.868 0.016 0.000 0.878 91 T HN 0.463 nan 8.240 nan 0.000 0.479 92 G N 1.498 110.303 108.800 0.009 0.000 2.421 92 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.216 92 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.216 92 G C 1.550 176.450 174.900 0.000 0.000 1.171 92 G CA 0.717 45.819 45.100 0.004 0.000 0.775 92 G HN 0.550 nan 8.290 nan 0.000 0.543 93 I N 0.424 120.993 120.570 -0.000 0.000 2.179 93 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 93 I C 3.080 179.196 176.117 -0.001 0.000 1.088 93 I CA 1.276 62.575 61.300 -0.002 0.000 1.357 93 I CB -0.254 37.744 38.000 -0.003 0.000 1.051 93 I HN 0.288 nan 8.210 nan 0.000 0.409 94 Q N 0.135 119.936 119.800 0.002 0.000 2.124 94 Q HA -0.260 4.080 4.340 -0.000 0.000 0.202 94 Q C 2.482 178.483 176.000 0.001 0.000 0.977 94 Q CA 2.002 57.806 55.803 0.002 0.000 0.850 94 Q CB -0.385 28.356 28.738 0.004 0.000 0.901 94 Q HN 0.680 nan 8.270 nan 0.000 0.429 95 Q N 0.634 120.435 119.800 0.002 0.000 2.123 95 Q HA 0.058 4.398 4.340 -0.000 0.000 0.199 95 Q C 2.099 178.099 176.000 -0.001 0.000 0.966 95 Q CA 1.378 57.181 55.803 0.001 0.000 0.845 95 Q CB -0.672 28.067 28.738 0.002 0.000 0.907 95 Q HN 0.503 nan 8.270 nan 0.000 0.439 96 A N 1.407 124.225 122.820 -0.002 0.000 1.873 96 A HA -0.181 4.138 4.320 -0.000 0.000 0.215 96 A C 2.097 179.679 177.584 -0.004 0.000 1.186 96 A CA 1.567 53.602 52.037 -0.004 0.000 0.616 96 A CB -0.442 18.555 19.000 -0.006 0.000 0.823 96 A HN 0.608 nan 8.150 nan 0.000 0.442 97 N N 0.215 118.913 118.700 -0.003 0.000 2.021 97 N HA -0.249 4.491 4.740 -0.000 0.000 0.198 97 N C 1.788 177.297 175.510 -0.002 0.000 1.041 97 N CA 2.351 55.400 53.050 -0.003 0.000 0.862 97 N CB -0.582 37.904 38.487 -0.002 0.000 1.048 97 N HN 0.728 nan 8.380 nan 0.000 0.427 98 M N -0.389 119.210 119.600 -0.001 0.000 2.394 98 M HA 0.139 4.619 4.480 -0.000 0.000 0.264 98 M C 1.745 178.044 176.300 -0.001 0.000 1.073 98 M CA 1.920 57.219 55.300 -0.001 0.000 1.111 98 M CB -0.574 32.026 32.600 -0.000 0.000 1.401 98 M HN 0.110 nan 8.290 nan 0.000 0.448 99 E N 1.351 121.550 120.200 -0.002 0.000 2.208 99 E HA -0.077 4.273 4.350 -0.000 0.000 0.193 99 E C 1.920 178.518 176.600 -0.003 0.000 0.988 99 E CA 1.443 57.842 56.400 -0.002 0.000 0.828 99 E CB -0.574 29.124 29.700 -0.002 0.000 0.763 99 E HN 0.641 nan 8.360 nan 0.000 0.478 100 K N -0.269 120.129 120.400 -0.003 0.000 2.167 100 K HA 0.116 4.436 4.320 -0.000 0.000 0.203 100 K C 2.248 178.846 176.600 -0.003 0.000 1.052 100 K CA 0.785 57.070 56.287 -0.004 0.000 0.956 100 K CB 0.103 32.600 32.500 -0.005 0.000 0.735 100 K HN 0.303 nan 8.250 nan 0.000 0.451 101 R N -0.644 119.854 120.500 -0.003 0.000 2.115 101 R HA -0.024 4.315 4.340 -0.000 0.000 0.226 101 R C 2.540 178.839 176.300 -0.002 0.000 1.100 101 R CA 1.319 57.417 56.100 -0.002 0.000 0.980 101 R CB -0.199 30.100 30.300 -0.002 0.000 0.875 101 R HN 0.106 nan 8.270 nan 0.000 0.445 102 R N 0.865 121.364 120.500 -0.002 0.000 2.090 102 R HA -0.071 4.269 4.340 -0.000 0.000 0.228 102 R C 2.248 178.547 176.300 -0.002 0.000 1.110 102 R CA 1.693 57.792 56.100 -0.002 0.000 0.973 102 R CB -1.666 28.633 30.300 -0.001 0.000 0.869 102 R HN 0.492 nan 8.270 nan 0.000 0.440 103 Q N -0.906 118.893 119.800 -0.002 0.000 2.079 103 Q HA -0.067 4.273 4.340 -0.000 0.000 0.200 103 Q C 2.336 178.334 176.000 -0.002 0.000 0.974 103 Q CA 2.732 58.533 55.803 -0.002 0.000 0.840 103 Q CB -1.131 27.605 28.738 -0.003 0.000 0.898 103 Q HN 1.058 nan 8.270 nan 0.000 0.430 104 H N -1.674 117.395 119.070 -0.003 0.000 2.320 104 H HA 0.689 5.245 4.556 -0.000 0.000 0.318 104 H C 1.835 177.161 175.328 -0.002 0.000 1.098 104 H CA 1.411 57.458 56.048 -0.003 0.000 1.569 104 H CB -0.813 28.947 29.762 -0.003 0.000 1.506 104 H HN 0.962 nan 8.280 nan 0.000 0.632 105 L N 0.000 121.222 121.223 -0.002 0.000 2.949 105 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 105 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 105 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 105 L HN 0.000 nan 8.230 nan 0.000 0.502