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 1lr0_1_A DATA FIRST_RESID 3 DATA SEQUENCE ALAELLSDTT ERQQALADEV GSEVTGSLDD LIVNLVSQQW RRPPSARNGX DATA SEQUENCE SVEVLIEXLP DGTITNASVS RSSGDKPFDS SAVAAVRNVG RIPEXQQLPR DATA SEQUENCE ATFDSLYRQR RIIFKPEDLS LHHHHH 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.584 177.584 0.000 0.000 1.274 3 A CA 0.000 52.037 52.037 0.000 0.000 0.836 3 A CB 0.000 19.000 19.000 0.000 0.000 0.831 4 L N 1.244 122.467 121.223 0.001 0.000 2.051 4 L HA -0.131 4.209 4.340 -0.000 0.000 0.214 4 L C 2.806 179.676 176.870 0.001 0.000 1.076 4 L CA 2.716 57.556 54.840 0.001 0.000 0.758 4 L CB -0.553 41.507 42.059 0.001 0.000 0.890 4 L HN 0.592 nan 8.230 nan 0.000 0.433 5 A N -0.752 122.069 122.820 0.001 0.000 1.883 5 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 5 A C 2.375 179.959 177.584 0.000 0.000 1.186 5 A CA 2.491 54.528 52.037 0.001 0.000 0.624 5 A CB -1.179 17.821 19.000 0.000 0.000 0.822 5 A HN 0.494 nan 8.150 nan 0.000 0.444 6 E N -0.546 119.654 120.200 0.000 0.000 2.085 6 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 6 E C 1.983 178.583 176.600 0.001 0.000 0.994 6 E CA 1.661 58.062 56.400 0.000 0.000 0.801 6 E CB -0.959 28.741 29.700 0.000 0.000 0.743 6 E HN 0.651 nan 8.360 nan 0.000 0.453 7 L N -0.065 121.159 121.223 0.001 0.000 2.083 7 L HA -0.018 4.322 4.340 -0.000 0.000 0.209 7 L C 2.550 179.421 176.870 0.001 0.000 1.083 7 L CA 1.837 56.678 54.840 0.001 0.000 0.752 7 L CB -0.264 41.796 42.059 0.001 0.000 0.899 7 L HN 0.478 nan 8.230 nan 0.000 0.433 8 L N -1.340 119.884 121.223 0.001 0.000 1.994 8 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 8 L C 2.488 179.358 176.870 0.001 0.000 1.071 8 L CA 1.864 56.705 54.840 0.001 0.000 0.745 8 L CB -0.400 41.659 42.059 0.001 0.000 0.892 8 L HN 0.442 nan 8.230 nan 0.000 0.431 9 S N 0.116 115.817 115.700 0.001 0.000 2.359 9 S HA -0.247 4.223 4.470 -0.000 0.000 0.222 9 S C 1.476 176.077 174.600 0.001 0.000 1.038 9 S CA 1.633 59.834 58.200 0.000 0.000 1.051 9 S CB -0.778 62.422 63.200 0.000 0.000 0.944 9 S HN 0.493 nan 8.310 nan 0.000 0.433 10 D N 1.462 121.862 120.400 0.001 0.000 2.127 10 D HA -0.117 4.523 4.640 -0.000 0.000 0.190 10 D C 2.177 178.478 176.300 0.001 0.000 1.000 10 D CA 1.854 55.855 54.000 0.001 0.000 0.839 10 D CB -1.113 39.688 40.800 0.001 0.000 0.955 10 D HN 0.362 nan 8.370 nan 0.000 0.446 11 T N 0.244 114.799 114.554 0.001 0.000 2.759 11 T HA -0.120 4.230 4.350 -0.000 0.000 0.269 11 T C 1.982 176.683 174.700 0.002 0.000 1.042 11 T CA 1.753 63.854 62.100 0.002 0.000 1.140 11 T CB -0.421 68.448 68.868 0.002 0.000 0.864 11 T HN 0.176 nan 8.240 nan 0.000 0.455 12 T N 1.222 115.777 114.554 0.002 0.000 2.821 12 T HA -0.017 4.333 4.350 -0.000 0.000 0.267 12 T C 2.492 177.193 174.700 0.002 0.000 1.046 12 T CA 1.563 63.664 62.100 0.002 0.000 1.139 12 T CB -0.403 68.466 68.868 0.001 0.000 0.871 12 T HN 0.678 nan 8.240 nan 0.000 0.454 13 E N 1.531 121.732 120.200 0.001 0.000 2.051 13 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 13 E C 2.383 178.984 176.600 0.001 0.000 0.991 13 E CA 1.946 58.346 56.400 0.001 0.000 0.799 13 E CB -1.264 28.436 29.700 0.000 0.000 0.748 13 E HN 0.664 nan 8.360 nan 0.000 0.449 14 R N 0.617 121.118 120.500 0.002 0.000 2.096 14 R HA -0.238 4.102 4.340 -0.000 0.000 0.240 14 R C 2.472 178.774 176.300 0.003 0.000 1.139 14 R CA 2.507 58.608 56.100 0.002 0.000 0.952 14 R CB -1.295 29.006 30.300 0.002 0.000 0.854 14 R HN 0.739 nan 8.270 nan 0.000 0.436 15 Q N 0.328 120.130 119.800 0.003 0.000 2.167 15 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 15 Q C 2.057 178.059 176.000 0.004 0.000 0.970 15 Q CA 2.249 58.055 55.803 0.004 0.000 0.855 15 Q CB -0.225 28.516 28.738 0.005 0.000 0.911 15 Q HN 0.779 nan 8.270 nan 0.000 0.438 16 Q N -0.097 119.705 119.800 0.003 0.000 2.167 16 Q HA -0.028 4.312 4.340 -0.000 0.000 0.202 16 Q C 2.062 178.064 176.000 0.002 0.000 0.970 16 Q CA 1.326 57.130 55.803 0.003 0.000 0.855 16 Q CB -0.262 28.476 28.738 0.001 0.000 0.911 16 Q HN 0.601 nan 8.270 nan 0.000 0.438 17 A N 0.819 123.640 122.820 0.002 0.000 1.865 17 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 17 A C 1.980 179.567 177.584 0.004 0.000 1.191 17 A CA 1.238 53.276 52.037 0.002 0.000 0.623 17 A CB -0.755 18.246 19.000 0.002 0.000 0.826 17 A HN 0.328 nan 8.150 nan 0.000 0.444 18 L N -0.982 120.243 121.223 0.004 0.000 2.141 18 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 18 L C 2.953 179.827 176.870 0.007 0.000 1.094 18 L CA 0.859 55.702 54.840 0.006 0.000 0.763 18 L CB -0.473 41.589 42.059 0.005 0.000 0.908 18 L HN 0.456 nan 8.230 nan 0.000 0.437 19 A N -0.513 122.312 122.820 0.007 0.000 2.014 19 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 19 A C 1.800 179.390 177.584 0.010 0.000 1.163 19 A CA 1.398 53.441 52.037 0.010 0.000 0.652 19 A CB -0.213 18.792 19.000 0.009 0.000 0.808 19 A HN 0.307 nan 8.150 nan 0.000 0.449 20 D N -0.893 119.511 120.400 0.007 0.000 2.240 20 D HA -0.029 4.611 4.640 -0.000 0.000 0.206 20 D C 1.874 178.178 176.300 0.007 0.000 0.963 20 D CA 1.196 55.200 54.000 0.006 0.000 0.863 20 D CB -0.125 40.676 40.800 0.002 0.000 0.973 20 D HN 0.489 nan 8.370 nan 0.000 0.501 21 E N 0.813 121.017 120.200 0.007 0.000 2.072 21 E HA -0.088 4.262 4.350 -0.000 0.000 0.190 21 E C 2.000 178.606 176.600 0.010 0.000 0.982 21 E CA 0.625 57.029 56.400 0.007 0.000 0.803 21 E CB -0.143 29.561 29.700 0.006 0.000 0.755 21 E HN -0.039 nan 8.360 nan 0.000 0.453 22 V N 0.250 120.171 119.914 0.011 0.000 2.358 22 V HA -0.165 3.955 4.120 -0.000 0.000 0.246 22 V C 2.308 178.413 176.094 0.019 0.000 1.047 22 V CA 1.890 64.199 62.300 0.014 0.000 1.035 22 V CB -1.115 30.716 31.823 0.013 0.000 0.658 22 V HN 0.494 nan 8.190 nan 0.000 0.452 23 G N 0.343 109.155 108.800 0.020 0.000 2.440 23 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.218 23 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.218 23 G C 1.879 176.797 174.900 0.031 0.000 1.154 23 G CA 1.518 46.635 45.100 0.028 0.000 0.767 23 G HN 0.649 nan 8.290 nan 0.000 0.552 24 S N 0.226 115.938 115.700 0.020 0.000 2.387 24 S HA -0.050 4.420 4.470 -0.000 0.000 0.226 24 S C 2.041 176.653 174.600 0.021 0.000 1.026 24 S CA 1.542 59.752 58.200 0.017 0.000 0.972 24 S CB -0.265 62.940 63.200 0.009 0.000 0.814 24 S HN 0.554 nan 8.310 nan 0.000 0.477 25 E N 0.728 120.939 120.200 0.018 0.000 2.153 25 E HA -0.102 4.248 4.350 -0.000 0.000 0.194 25 E C 1.754 178.367 176.600 0.022 0.000 0.988 25 E CA 1.210 57.620 56.400 0.017 0.000 0.811 25 E CB -0.087 29.621 29.700 0.013 0.000 0.746 25 E HN 0.474 nan 8.360 nan 0.000 0.466 26 V N 0.094 120.027 119.914 0.030 0.000 2.302 26 V HA -0.173 3.947 4.120 -0.000 0.000 0.243 26 V C 2.308 178.437 176.094 0.058 0.000 1.036 26 V CA 2.011 64.332 62.300 0.034 0.000 1.020 26 V CB -0.478 31.369 31.823 0.041 0.000 0.657 26 V HN 0.318 nan 8.190 nan 0.000 0.453 27 T N 0.268 114.878 114.554 0.095 0.000 2.833 27 T HA -0.090 4.260 4.350 -0.000 0.000 0.269 27 T C 1.828 176.593 174.700 0.108 0.000 1.054 27 T CA 1.432 63.629 62.100 0.162 0.000 1.135 27 T CB -0.483 68.458 68.868 0.122 0.000 0.869 27 T HN 0.619 nan 8.240 nan 0.000 0.466 28 G N 0.444 109.276 108.800 0.054 0.000 2.404 28 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.215 28 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.215 28 G C 1.856 176.769 174.900 0.022 0.000 1.174 28 G CA 1.139 46.257 45.100 0.029 0.000 0.780 28 G HN 0.521 nan 8.290 nan 0.000 0.537 29 S N -0.117 115.594 115.700 0.018 0.000 2.368 29 S HA 0.035 4.505 4.470 -0.000 0.000 0.224 29 S C 2.441 177.038 174.600 -0.004 0.000 1.029 29 S CA 0.951 59.153 58.200 0.003 0.000 0.988 29 S CB -0.249 62.950 63.200 -0.000 0.000 0.838 29 S HN 0.295 nan 8.310 nan 0.000 0.462 30 L N 0.990 122.213 121.223 -0.000 0.000 2.093 30 L HA -0.047 4.292 4.340 -0.000 0.000 0.208 30 L C 2.198 179.091 176.870 0.039 0.000 1.085 30 L CA 1.194 56.013 54.840 -0.036 0.000 0.755 30 L CB -0.477 41.470 42.059 -0.187 0.000 0.904 30 L HN 0.248 nan 8.230 nan 0.000 0.435 31 D N -0.191 120.265 120.400 0.094 0.000 2.144 31 D HA -0.163 4.477 4.640 -0.000 0.000 0.200 31 D C 1.767 178.076 176.300 0.014 0.000 0.978 31 D CA 0.973 55.019 54.000 0.077 0.000 0.833 31 D CB -0.149 40.677 40.800 0.044 0.000 0.961 31 D HN 0.235 nan 8.370 nan 0.000 0.470 32 D N 0.220 120.614 120.400 -0.010 0.000 2.097 32 D HA -0.125 4.515 4.640 -0.000 0.000 0.195 32 D C 2.169 178.432 176.300 -0.062 0.000 0.989 32 D CA 0.347 54.312 54.000 -0.058 0.000 0.827 32 D CB -0.356 40.407 40.800 -0.061 0.000 0.966 32 D HN 0.137 nan 8.370 nan 0.000 0.456 33 L N 0.874 122.080 121.223 -0.029 0.000 2.012 33 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 33 L C 2.189 179.066 176.870 0.012 0.000 1.073 33 L CA 1.406 56.235 54.840 -0.018 0.000 0.748 33 L CB -0.471 41.578 42.059 -0.017 0.000 0.891 33 L HN 0.005 nan 8.230 nan 0.000 0.431 34 I N -1.668 118.930 120.570 0.047 0.000 2.163 34 I HA -0.304 3.866 4.170 -0.000 0.000 0.243 34 I C 2.358 178.563 176.117 0.147 0.000 1.085 34 I CA 1.331 62.695 61.300 0.107 0.000 1.347 34 I CB -0.390 37.698 38.000 0.146 0.000 1.044 34 I HN 0.102 nan 8.210 nan 0.000 0.408 35 V N 1.031 121.014 119.914 0.115 0.000 2.343 35 V HA -0.291 3.829 4.120 -0.000 0.000 0.247 35 V C 2.126 178.254 176.094 0.057 0.000 1.051 35 V CA 2.028 64.424 62.300 0.160 0.000 1.036 35 V CB -0.802 31.049 31.823 0.046 0.000 0.654 35 V HN 0.469 nan 8.190 nan 0.000 0.451 36 N N -0.043 118.624 118.700 -0.055 0.000 2.120 36 N HA -0.102 4.638 4.740 -0.000 0.000 0.188 36 N C 1.856 177.365 175.510 -0.002 0.000 1.024 36 N CA 1.331 54.341 53.050 -0.067 0.000 0.852 36 N CB -0.129 38.287 38.487 -0.119 0.000 1.003 36 N HN 0.390 nan 8.380 nan 0.000 0.424 37 L N 0.790 122.022 121.223 0.014 0.000 2.093 37 L HA -0.097 4.242 4.340 -0.000 0.000 0.208 37 L C 2.336 179.226 176.870 0.033 0.000 1.085 37 L CA 0.695 55.550 54.840 0.025 0.000 0.755 37 L CB -0.397 41.686 42.059 0.040 0.000 0.904 37 L HN -0.024 nan 8.230 nan 0.000 0.435 38 V N -1.006 118.926 119.914 0.029 0.000 2.427 38 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 38 V C 2.556 178.650 176.094 0.001 0.000 1.051 38 V CA 1.856 64.128 62.300 -0.046 0.000 1.048 38 V CB -0.300 31.393 31.823 -0.217 0.000 0.666 38 V HN 0.359 nan 8.190 nan 0.000 0.456 39 S N -0.614 115.113 115.700 0.045 0.000 2.382 39 S HA -0.270 4.200 4.470 -0.000 0.000 0.228 39 S C 2.008 176.774 174.600 0.277 0.000 1.027 39 S CA 1.505 59.790 58.200 0.142 0.000 0.991 39 S CB -0.290 63.011 63.200 0.170 0.000 0.823 39 S HN 0.643 nan 8.310 nan 0.000 0.469 40 Q N 0.376 120.236 119.800 0.099 0.000 2.167 40 Q HA -0.044 4.296 4.340 -0.000 0.000 0.202 40 Q C 2.156 178.241 176.000 0.143 0.000 0.970 40 Q CA 0.896 56.683 55.803 -0.026 0.000 0.855 40 Q CB -0.015 28.595 28.738 -0.214 0.000 0.911 40 Q HN 0.427 nan 8.270 nan 0.000 0.438 41 Q N -1.040 118.860 119.800 0.166 0.000 2.389 41 Q HA -0.082 4.258 4.340 -0.000 0.000 0.204 41 Q C -0.026 176.117 176.000 0.237 0.000 0.944 41 Q CA 0.217 56.125 55.803 0.176 0.000 0.908 41 Q CB -0.058 28.745 28.738 0.108 0.000 1.002 41 Q HN 0.321 nan 8.270 nan 0.000 0.493 42 W N 2.613 123.949 121.300 0.060 0.000 2.223 42 W HA 0.008 4.667 4.660 -0.000 0.000 0.334 42 W C -0.207 176.277 176.519 -0.058 0.000 1.334 42 W CA 0.079 57.410 57.345 -0.024 0.000 1.246 42 W CB 0.462 29.892 29.460 -0.050 0.000 1.184 42 W HN -0.159 nan 8.180 nan 0.000 0.563 43 R N 6.718 126.952 120.500 -0.442 0.000 2.310 43 R HA 0.236 4.576 4.340 -0.000 0.000 0.316 43 R C 0.032 175.761 176.300 -0.951 0.000 1.004 43 R CA -0.954 54.819 56.100 -0.546 0.000 0.900 43 R CB 0.929 31.081 30.300 -0.247 0.000 1.152 43 R HN 0.523 nan 8.270 nan 0.000 0.513 44 R N 2.932 122.660 120.500 -1.287 0.000 2.537 44 R HA 0.258 4.598 4.340 -0.000 0.000 0.280 44 R C -2.201 173.772 176.300 -0.545 0.000 1.058 44 R CA -1.186 54.091 56.100 -1.372 0.000 1.057 44 R CB 0.181 29.628 30.300 -1.420 0.000 0.973 44 R HN 0.233 nan 8.270 nan 0.000 0.438 45 P HA 0.280 nan 4.420 nan 0.000 0.282 45 P C -2.286 174.974 177.300 -0.067 0.000 1.259 45 P CA -2.074 60.964 63.100 -0.103 0.000 0.826 45 P CB 1.110 32.821 31.700 0.018 0.000 1.064 46 P HA -0.121 nan 4.420 nan 0.000 0.219 46 P C 1.363 178.657 177.300 -0.010 0.000 1.146 46 P CA 1.386 64.465 63.100 -0.035 0.000 0.808 46 P CB -0.235 31.450 31.700 -0.026 0.000 0.779 47 S N -1.720 113.989 115.700 0.015 0.000 2.558 47 S HA 0.287 4.757 4.470 -0.000 0.000 0.217 47 S C 1.098 175.714 174.600 0.026 0.000 0.975 47 S CA -0.165 58.052 58.200 0.028 0.000 0.912 47 S CB -0.792 62.440 63.200 0.052 0.000 0.776 47 S HN 0.138 nan 8.310 nan 0.000 0.526 48 A N 2.535 125.373 122.820 0.030 0.000 2.511 48 A HA 0.535 4.855 4.320 -0.000 0.000 0.242 48 A C 0.430 177.975 177.584 -0.066 0.000 1.069 48 A CA -0.068 51.951 52.037 -0.031 0.000 0.763 48 A CB 0.185 19.228 19.000 0.072 0.000 1.001 48 A HN 0.380 nan 8.150 nan 0.000 0.498 49 R N 1.555 121.971 120.500 -0.141 0.000 2.698 49 R HA 0.266 4.606 4.340 -0.000 0.000 0.275 49 R C -1.012 175.212 176.300 -0.128 0.000 1.001 49 R CA -1.041 55.002 56.100 -0.094 0.000 0.896 49 R CB 1.055 31.319 30.300 -0.060 0.000 1.218 49 R HN 0.862 nan 8.270 nan 0.000 0.462 50 N N 0.268 118.921 118.700 -0.079 0.000 2.356 50 N HA 0.308 5.048 4.740 -0.000 0.000 0.252 50 N C 0.587 176.057 175.510 -0.067 0.000 1.241 50 N CA 2.230 55.237 53.050 -0.071 0.000 0.861 50 N CB 0.384 38.847 38.487 -0.039 0.000 1.075 50 N HN 0.772 nan 8.380 nan 0.000 0.461 54 V N 3.121 123.192 119.914 0.262 0.000 2.540 54 V HA 0.628 4.748 4.120 -0.000 0.000 0.302 54 V C -0.443 175.690 176.094 0.066 0.000 1.035 54 V CA -0.487 61.880 62.300 0.113 0.000 0.873 54 V CB 1.668 33.457 31.823 -0.056 0.000 0.992 54 V HN 0.923 nan 8.190 nan 0.000 0.428 55 E N 4.470 124.683 120.200 0.022 0.000 2.227 55 E HA 0.598 4.948 4.350 -0.000 0.000 0.282 55 E C -1.484 175.126 176.600 0.015 0.000 1.015 55 E CA -0.452 55.939 56.400 -0.015 0.000 0.823 55 E CB 1.792 31.469 29.700 -0.038 0.000 1.081 55 E HN 0.600 nan 8.360 nan 0.000 0.396 56 V N 5.423 125.361 119.914 0.041 0.000 2.540 56 V HA 0.261 4.381 4.120 -0.000 0.000 0.302 56 V C -0.535 175.585 176.094 0.044 0.000 1.035 56 V CA -0.923 61.426 62.300 0.081 0.000 0.873 56 V CB 1.597 33.565 31.823 0.242 0.000 0.992 56 V HN 0.614 nan 8.190 nan 0.000 0.428 57 L N 6.683 127.921 121.223 0.024 0.000 2.260 57 L HA 0.567 4.907 4.340 -0.000 0.000 0.289 57 L C -0.410 176.478 176.870 0.030 0.000 1.057 57 L CA 0.481 55.325 54.840 0.007 0.000 0.811 57 L CB 0.428 42.483 42.059 -0.007 0.000 1.184 57 L HN 0.513 nan 8.230 nan 0.000 0.429 58 I N 5.115 125.707 120.570 0.037 0.000 2.331 58 I HA 0.353 4.523 4.170 -0.000 0.000 0.292 58 I C 0.193 176.335 176.117 0.043 0.000 0.998 58 I CA -0.423 60.913 61.300 0.061 0.000 1.267 58 I CB 1.086 39.145 38.000 0.097 0.000 1.386 58 I HN 0.662 nan 8.210 nan 0.000 0.476 62 P HA -0.146 nan 4.420 nan 0.000 0.219 62 P C 0.622 177.563 177.300 -0.599 0.000 1.146 62 P CA 1.280 63.688 63.100 -1.155 0.000 0.808 62 P CB -0.029 31.302 31.700 -0.616 0.000 0.779 63 D N -1.846 118.375 120.400 -0.299 0.000 2.363 63 D HA 0.049 4.689 4.640 -0.000 0.000 0.226 63 D C 1.456 177.680 176.300 -0.128 0.000 1.020 63 D CA 0.814 54.706 54.000 -0.180 0.000 0.892 63 D CB -0.912 39.825 40.800 -0.105 0.000 0.900 63 D HN 0.241 nan 8.370 nan 0.000 0.531 64 G N -0.780 107.948 108.800 -0.121 0.000 2.194 64 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.236 64 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.236 64 G C 0.390 175.307 174.900 0.029 0.000 0.987 64 G CA 0.143 45.232 45.100 -0.018 0.000 0.635 64 G HN 0.443 nan 8.290 nan 0.000 0.520 65 T N 1.679 116.242 114.554 0.016 0.000 2.902 65 T HA 0.438 4.788 4.350 -0.000 0.000 0.301 65 T C 0.887 175.627 174.700 0.066 0.000 1.012 65 T CA 0.306 62.426 62.100 0.033 0.000 1.151 65 T CB 1.098 69.977 68.868 0.019 0.000 0.946 65 T HN 0.320 nan 8.240 nan 0.000 0.542 66 I N 3.786 124.394 120.570 0.063 0.000 2.352 66 I HA 0.136 4.306 4.170 -0.000 0.000 0.290 66 I C 1.646 177.798 176.117 0.058 0.000 1.036 66 I CA -0.226 61.118 61.300 0.074 0.000 1.336 66 I CB 1.221 39.261 38.000 0.065 0.000 1.407 66 I HN 0.811 nan 8.210 nan 0.000 0.497 67 T N 0.868 115.459 114.554 0.063 0.000 3.023 67 T HA 0.239 4.588 4.350 -0.000 0.000 0.253 67 T C 0.433 175.157 174.700 0.039 0.000 1.038 67 T CA -0.211 61.917 62.100 0.047 0.000 0.962 67 T CB 0.044 68.942 68.868 0.050 0.000 1.018 67 T HN 0.522 nan 8.240 nan 0.000 0.521 68 N N 0.011 118.737 118.700 0.042 0.000 3.127 68 N HA 0.609 5.349 4.740 -0.000 0.000 0.239 68 N C -2.277 173.254 175.510 0.035 0.000 1.407 68 N CA -0.078 52.992 53.050 0.032 0.000 0.891 68 N CB 1.677 40.180 38.487 0.027 0.000 1.447 68 N HN 0.390 nan 8.380 nan 0.000 0.507 69 A N 0.528 123.363 122.820 0.027 0.000 2.488 69 A HA 0.742 5.061 4.320 -0.000 0.000 0.295 69 A C -1.206 176.388 177.584 0.016 0.000 1.045 69 A CA -0.217 51.838 52.037 0.029 0.000 0.703 69 A CB 0.707 19.725 19.000 0.029 0.000 1.271 69 A HN 1.084 nan 8.150 nan 0.000 0.400 70 S N 0.133 115.843 115.700 0.017 0.000 2.607 70 S HA 0.704 5.174 4.470 -0.000 0.000 0.273 70 S C -0.807 173.797 174.600 0.007 0.000 1.148 70 S CA -0.784 57.420 58.200 0.007 0.000 0.833 70 S CB 1.141 64.343 63.200 0.005 0.000 1.130 70 S HN 1.231 nan 8.310 nan 0.000 0.470 71 V N 3.269 123.182 119.914 -0.002 0.000 2.479 71 V HA 0.220 4.340 4.120 -0.000 0.000 0.281 71 V C 1.542 177.634 176.094 -0.002 0.000 1.031 71 V CA 0.653 62.950 62.300 -0.004 0.000 1.038 71 V CB 0.393 32.209 31.823 -0.011 0.000 0.981 71 V HN 1.125 nan 8.190 nan 0.000 0.478 72 S N 4.518 120.217 115.700 -0.002 0.000 2.456 72 S HA 0.163 4.633 4.470 -0.000 0.000 0.224 72 S C 0.867 175.463 174.600 -0.007 0.000 1.035 72 S CA -0.121 58.074 58.200 -0.008 0.000 0.940 72 S CB 0.282 63.472 63.200 -0.018 0.000 0.799 72 S HN 0.657 nan 8.310 nan 0.000 0.508 73 R N 1.376 121.875 120.500 -0.002 0.000 2.510 73 R HA 0.427 4.767 4.340 -0.000 0.000 0.294 73 R C -1.050 175.260 176.300 0.016 0.000 1.056 73 R CA -0.122 55.981 56.100 0.005 0.000 0.918 73 R CB 1.821 32.121 30.300 0.001 0.000 1.187 73 R HN 0.238 nan 8.270 nan 0.000 0.437 74 S N 1.391 117.103 115.700 0.020 0.000 2.572 74 S HA -0.019 4.451 4.470 -0.000 0.000 0.279 74 S C 1.384 176.021 174.600 0.063 0.000 1.341 74 S CA 0.252 58.472 58.200 0.033 0.000 1.043 74 S CB 0.989 64.208 63.200 0.031 0.000 0.887 74 S HN 0.732 nan 8.310 nan 0.000 0.516 75 S N 3.340 119.103 115.700 0.105 0.000 2.481 75 S HA 0.175 4.644 4.470 -0.000 0.000 0.231 75 S C 1.585 176.261 174.600 0.126 0.000 0.996 75 S CA 0.789 59.090 58.200 0.169 0.000 0.942 75 S CB -0.701 62.720 63.200 0.368 0.000 0.768 75 S HN 1.989 nan 8.310 nan 0.000 0.520 76 G N 0.570 109.427 108.800 0.096 0.000 2.195 76 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.246 76 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.246 76 G C -0.250 174.701 174.900 0.085 0.000 0.984 76 G CA 0.140 45.285 45.100 0.074 0.000 0.633 76 G HN 0.734 nan 8.290 nan 0.000 0.525 77 D N -0.463 120.014 120.400 0.128 0.000 2.471 77 D HA 0.562 5.202 4.640 -0.000 0.000 0.245 77 D C 1.144 177.527 176.300 0.138 0.000 1.116 77 D CA -0.481 53.600 54.000 0.136 0.000 0.853 77 D CB 0.960 41.865 40.800 0.176 0.000 1.123 77 D HN 0.089 nan 8.370 nan 0.000 0.540 78 K N 3.722 124.175 120.400 0.088 0.000 2.097 78 K HA -0.018 4.302 4.320 -0.000 0.000 0.206 78 K C -1.020 175.621 176.600 0.068 0.000 1.049 78 K CA 1.070 57.394 56.287 0.062 0.000 0.933 78 K CB -0.200 32.324 32.500 0.040 0.000 0.717 78 K HN 0.333 nan 8.250 nan 0.000 0.442 79 P HA -0.139 nan 4.420 nan 0.000 0.216 79 P C 1.038 178.438 177.300 0.166 0.000 1.153 79 P CA 0.999 64.156 63.100 0.096 0.000 0.848 79 P CB -0.087 31.664 31.700 0.085 0.000 0.787 80 F N 0.976 120.978 119.950 0.088 0.000 2.102 80 F HA -0.206 4.320 4.527 -0.000 0.000 0.298 80 F C 1.671 177.551 175.800 0.133 0.000 1.105 80 F CA 1.386 59.476 58.000 0.150 0.000 1.239 80 F CB -0.365 38.722 39.000 0.146 0.000 0.991 80 F HN -0.192 nan 8.300 nan 0.000 0.474 81 D N 0.156 120.454 120.400 -0.169 0.000 2.116 81 D HA -0.191 4.449 4.640 -0.000 0.000 0.193 81 D C 2.451 178.642 176.300 -0.182 0.000 0.998 81 D CA 1.822 55.668 54.000 -0.257 0.000 0.836 81 D CB -0.603 40.150 40.800 -0.079 0.000 0.951 81 D HN 0.245 nan 8.370 nan 0.000 0.449 82 S N 0.021 115.679 115.700 -0.071 0.000 2.382 82 S HA -0.144 4.326 4.470 -0.000 0.000 0.228 82 S C 2.113 176.692 174.600 -0.034 0.000 1.027 82 S CA 1.292 59.468 58.200 -0.040 0.000 0.991 82 S CB -0.242 62.954 63.200 -0.007 0.000 0.823 82 S HN 0.423 nan 8.310 nan 0.000 0.469 83 S N 2.129 117.830 115.700 0.001 0.000 2.402 83 S HA 0.035 4.505 4.470 -0.000 0.000 0.229 83 S C 1.974 176.642 174.600 0.112 0.000 1.021 83 S CA 0.856 59.112 58.200 0.093 0.000 0.974 83 S CB -0.450 62.894 63.200 0.240 0.000 0.800 83 S HN 0.484 nan 8.310 nan 0.000 0.484 84 A N 1.436 124.181 122.820 -0.124 0.000 1.897 84 A HA 0.148 4.468 4.320 -0.000 0.000 0.215 84 A C 2.409 179.857 177.584 -0.227 0.000 1.181 84 A CA 1.401 53.258 52.037 -0.300 0.000 0.620 84 A CB -1.070 17.604 19.000 -0.545 0.000 0.821 84 A HN 0.442 nan 8.150 nan 0.000 0.443 85 V N -0.013 119.819 119.914 -0.137 0.000 2.343 85 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 85 V C 3.052 179.117 176.094 -0.048 0.000 1.051 85 V CA 2.003 64.259 62.300 -0.073 0.000 1.036 85 V CB -1.160 30.635 31.823 -0.046 0.000 0.654 85 V HN 0.606 nan 8.190 nan 0.000 0.451 86 A N -0.214 122.587 122.820 -0.032 0.000 1.930 86 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 86 A C 2.405 179.988 177.584 -0.003 0.000 1.175 86 A CA 1.940 53.972 52.037 -0.009 0.000 0.627 86 A CB -0.688 18.311 19.000 -0.001 0.000 0.815 86 A HN 0.564 nan 8.150 nan 0.000 0.443 87 A N -0.511 122.309 122.820 -0.001 0.000 1.898 87 A HA 0.030 4.350 4.320 -0.000 0.000 0.216 87 A C 2.229 179.786 177.584 -0.044 0.000 1.181 87 A CA 1.692 53.734 52.037 0.008 0.000 0.620 87 A CB -0.919 18.111 19.000 0.050 0.000 0.819 87 A HN 0.346 nan 8.150 nan 0.000 0.442 88 V N 0.556 120.410 119.914 -0.099 0.000 2.233 88 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 88 V C 2.738 178.832 176.094 0.001 0.000 1.050 88 V CA 2.189 64.457 62.300 -0.053 0.000 1.010 88 V CB -0.817 30.993 31.823 -0.023 0.000 0.637 88 V HN 0.486 nan 8.190 nan 0.000 0.444 89 R N 0.567 121.068 120.500 0.002 0.000 2.117 89 R HA -0.139 4.201 4.340 -0.000 0.000 0.243 89 R C 1.921 178.232 176.300 0.018 0.000 1.143 89 R CA 1.338 57.447 56.100 0.015 0.000 0.968 89 R CB -1.339 28.967 30.300 0.010 0.000 0.863 89 R HN 0.531 nan 8.270 nan 0.000 0.444 90 N N 0.518 119.228 118.700 0.017 0.000 2.453 90 N HA -0.074 4.666 4.740 -0.000 0.000 0.183 90 N C 1.713 177.242 175.510 0.032 0.000 1.041 90 N CA 0.500 53.565 53.050 0.025 0.000 0.900 90 N CB -0.046 38.458 38.487 0.030 0.000 0.961 90 N HN 0.013 nan 8.380 nan 0.000 0.443 91 V N -0.077 119.857 119.914 0.033 0.000 2.515 91 V HA -0.077 4.043 4.120 -0.000 0.000 0.250 91 V C 1.997 178.113 176.094 0.037 0.000 1.058 91 V CA 1.674 63.998 62.300 0.040 0.000 1.064 91 V CB -0.884 30.965 31.823 0.042 0.000 0.675 91 V HN 0.485 nan 8.190 nan 0.000 0.461 92 G N 1.080 109.900 108.800 0.033 0.000 3.329 92 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.220 92 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.220 92 G C 0.439 175.358 174.900 0.031 0.000 1.358 92 G CA 0.336 45.453 45.100 0.029 0.000 0.856 92 G HN 0.804 nan 8.290 nan 0.000 0.551 93 R N -0.596 119.923 120.500 0.031 0.000 2.629 93 R HA 0.715 5.055 4.340 -0.000 0.000 0.266 93 R C -1.260 175.056 176.300 0.027 0.000 1.051 93 R CA -1.054 55.062 56.100 0.028 0.000 0.895 93 R CB 0.999 31.307 30.300 0.013 0.000 1.246 93 R HN 0.423 nan 8.270 nan 0.000 0.459 94 I N 2.398 122.983 120.570 0.027 0.000 2.862 94 I HA 0.257 4.427 4.170 -0.000 0.000 0.285 94 I C -1.733 174.380 176.117 -0.007 0.000 1.339 94 I CA -2.126 59.184 61.300 0.017 0.000 1.002 94 I CB 1.906 39.926 38.000 0.033 0.000 1.618 94 I HN 0.474 nan 8.210 nan 0.000 0.593 95 P HA -0.096 nan 4.420 nan 0.000 0.225 95 P C 0.498 177.770 177.300 -0.046 0.000 1.148 95 P CA 0.959 64.037 63.100 -0.037 0.000 0.779 95 P CB 0.298 31.981 31.700 -0.028 0.000 0.780 99 Q N 0.350 120.119 119.800 -0.051 0.000 2.435 99 Q HA 0.130 4.470 4.340 -0.000 0.000 0.207 99 Q C 0.171 176.163 176.000 -0.013 0.000 0.956 99 Q CA 0.528 56.312 55.803 -0.032 0.000 0.917 99 Q CB 0.444 29.162 28.738 -0.033 0.000 0.997 99 Q HN 0.285 nan 8.270 nan 0.000 0.497 100 L N 2.073 123.295 121.223 -0.001 0.000 2.350 100 L HA 0.288 4.628 4.340 -0.000 0.000 0.275 100 L C -2.049 174.851 176.870 0.050 0.000 1.099 100 L CA -2.195 52.672 54.840 0.046 0.000 0.808 100 L CB 0.212 42.342 42.059 0.119 0.000 1.149 100 L HN -0.127 nan 8.230 nan 0.000 0.442 101 P HA 0.058 nan 4.420 nan 0.000 0.269 101 P C 0.124 177.481 177.300 0.095 0.000 1.209 101 P CA -0.393 62.740 63.100 0.056 0.000 0.776 101 P CB 0.622 32.353 31.700 0.052 0.000 0.876 102 R N 3.142 123.690 120.500 0.079 0.000 2.120 102 R HA -0.132 4.208 4.340 -0.000 0.000 0.234 102 R C 1.825 178.220 176.300 0.158 0.000 1.123 102 R CA 2.136 58.306 56.100 0.117 0.000 0.975 102 R CB -1.276 29.064 30.300 0.066 0.000 0.866 102 R HN 0.543 nan 8.270 nan 0.000 0.446 103 A N -1.159 121.724 122.820 0.105 0.000 1.968 103 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 103 A C 2.078 179.720 177.584 0.098 0.000 1.169 103 A CA 1.728 53.819 52.037 0.089 0.000 0.638 103 A CB -0.682 18.352 19.000 0.056 0.000 0.812 103 A HN 0.436 nan 8.150 nan 0.000 0.446 104 T N -0.669 113.954 114.554 0.115 0.000 2.737 104 T HA -0.103 4.246 4.350 -0.000 0.000 0.265 104 T C 1.600 176.403 174.700 0.171 0.000 1.038 104 T CA 1.418 63.590 62.100 0.121 0.000 1.144 104 T CB -0.431 68.511 68.868 0.124 0.000 0.866 104 T HN 0.445 nan 8.240 nan 0.000 0.434 105 F N 2.757 122.767 119.950 0.100 0.000 2.043 105 F HA -0.242 4.285 4.527 0.000 0.000 0.297 105 F C 1.976 177.842 175.800 0.109 0.000 1.118 105 F CA 1.762 59.840 58.000 0.129 0.000 1.202 105 F CB -0.487 38.557 39.000 0.074 0.000 0.965 105 F HN 0.069 nan 8.300 nan 0.000 0.482 106 D N -0.765 119.715 120.400 0.132 0.000 2.178 106 D HA -0.166 4.474 4.640 -0.000 0.000 0.201 106 D C 2.482 178.720 176.300 -0.104 0.000 0.980 106 D CA 1.468 55.474 54.000 0.010 0.000 0.842 106 D CB -0.440 40.425 40.800 0.108 0.000 0.948 106 D HN 0.366 nan 8.370 nan 0.000 0.472 107 S N -0.908 114.752 115.700 -0.067 0.000 2.406 107 S HA 0.045 4.515 4.470 -0.000 0.000 0.224 107 S C 1.804 176.308 174.600 -0.160 0.000 1.030 107 S CA 0.407 58.558 58.200 -0.082 0.000 0.958 107 S CB 0.156 63.333 63.200 -0.038 0.000 0.811 107 S HN 0.166 nan 8.310 nan 0.000 0.489 108 L N -1.556 119.545 121.223 -0.204 0.000 2.609 108 L HA 0.360 4.700 4.340 -0.000 0.000 0.230 108 L C 1.089 177.574 176.870 -0.642 0.000 1.064 108 L CA 0.370 54.991 54.840 -0.365 0.000 0.873 108 L CB 0.245 42.128 42.059 -0.294 0.000 1.139 108 L HN 0.306 nan 8.230 nan 0.000 0.490 109 Y N -1.735 118.286 120.300 -0.464 0.000 2.432 109 Y HA 0.190 4.740 4.550 0.000 0.000 0.252 109 Y C 2.279 177.702 175.900 -0.795 0.000 1.097 109 Y CA -0.276 57.504 58.100 -0.533 0.000 1.250 109 Y CB 0.352 38.602 38.460 -0.351 0.000 1.245 109 Y HN -0.111 nan 8.280 nan 0.000 0.522 110 R N 0.707 120.617 120.500 -0.984 0.000 2.105 110 R HA -0.074 4.266 4.340 -0.000 0.000 0.239 110 R C -0.039 176.150 176.300 -0.185 0.000 1.135 110 R CA 1.396 57.167 56.100 -0.549 0.000 0.967 110 R CB 0.149 30.258 30.300 -0.319 0.000 0.861 110 R HN 0.249 nan 8.270 nan 0.000 0.442 111 Q N -0.054 119.629 119.800 -0.195 0.000 2.275 111 Q HA 0.316 4.656 4.340 -0.000 0.000 0.266 111 Q C -1.511 174.395 176.000 -0.158 0.000 1.002 111 Q CA -0.533 55.201 55.803 -0.114 0.000 0.761 111 Q CB 2.537 31.223 28.738 -0.087 0.000 1.255 111 Q HN 0.053 nan 8.270 nan 0.000 0.446 112 R N 1.862 122.288 120.500 -0.123 0.000 2.574 112 R HA 0.450 4.790 4.340 -0.000 0.000 0.288 112 R C -1.127 175.107 176.300 -0.110 0.000 1.004 112 R CA -0.563 55.432 56.100 -0.174 0.000 0.895 112 R CB 1.549 31.715 30.300 -0.225 0.000 1.191 112 R HN 0.471 nan 8.270 nan 0.000 0.444 113 R N 4.397 124.819 120.500 -0.129 0.000 2.229 113 R HA 0.442 4.782 4.340 -0.000 0.000 0.328 113 R C -0.397 175.810 176.300 -0.155 0.000 1.009 113 R CA -0.542 55.493 56.100 -0.109 0.000 0.864 113 R CB 1.015 31.257 30.300 -0.096 0.000 1.085 113 R HN 0.345 nan 8.270 nan 0.000 0.453 114 I N 4.607 125.058 120.570 -0.198 0.000 2.509 114 I HA 0.362 4.532 4.170 -0.000 0.000 0.293 114 I C 0.240 176.026 176.117 -0.552 0.000 1.020 114 I CA -0.899 60.163 61.300 -0.397 0.000 1.088 114 I CB 1.990 39.678 38.000 -0.520 0.000 1.267 114 I HN 0.550 nan 8.210 nan 0.000 0.430 115 I N 5.466 125.739 120.570 -0.496 0.000 2.342 115 I HA 0.265 4.434 4.170 -0.000 0.000 0.291 115 I C -0.756 175.056 176.117 -0.508 0.000 1.010 115 I CA -0.266 60.818 61.300 -0.360 0.000 1.308 115 I CB 0.694 38.590 38.000 -0.174 0.000 1.400 115 I HN 0.247 nan 8.210 nan 0.000 0.488 116 F N 5.451 125.393 119.950 -0.013 0.000 2.480 116 F HA 0.539 5.066 4.527 -0.000 0.000 0.329 116 F C 0.069 175.930 175.800 0.101 0.000 1.091 116 F CA -0.764 57.232 58.000 -0.007 0.000 0.972 116 F CB 1.458 40.410 39.000 -0.081 0.000 1.150 116 F HN 0.227 nan 8.300 nan 0.000 0.467 117 K N 3.280 123.813 120.400 0.222 0.000 2.371 117 K HA 0.371 4.691 4.320 -0.000 0.000 0.251 117 K C -2.289 174.242 176.600 -0.115 0.000 0.934 117 K CA -1.756 54.580 56.287 0.082 0.000 0.798 117 K CB 2.226 34.729 32.500 0.005 0.000 1.204 117 K HN 0.144 nan 8.250 nan 0.000 0.427 118 P HA -0.262 nan 4.420 nan 0.000 0.215 118 P C 0.922 178.076 177.300 -0.245 0.000 1.153 118 P CA 1.304 64.125 63.100 -0.465 0.000 0.853 118 P CB 0.271 31.739 31.700 -0.387 0.000 0.788 119 E N -0.544 119.576 120.200 -0.133 0.000 2.150 119 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 119 E C 1.128 177.701 176.600 -0.045 0.000 0.985 119 E CA 1.264 57.631 56.400 -0.056 0.000 0.814 119 E CB -1.112 28.565 29.700 -0.039 0.000 0.752 119 E HN 0.241 nan 8.360 nan 0.000 0.466 120 D N 1.167 121.542 120.400 -0.043 0.000 2.162 120 D HA 0.022 4.662 4.640 -0.000 0.000 0.203 120 D C 2.319 178.645 176.300 0.043 0.000 0.967 120 D CA 0.513 54.530 54.000 0.030 0.000 0.840 120 D CB -0.122 40.723 40.800 0.075 0.000 0.972 120 D HN 0.178 nan 8.370 nan 0.000 0.482 121 L N 0.363 121.510 121.223 -0.125 0.000 2.083 121 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 121 L C 2.524 179.401 176.870 0.012 0.000 1.083 121 L CA 0.923 55.636 54.840 -0.211 0.000 0.752 121 L CB -0.376 41.117 42.059 -0.943 0.000 0.899 121 L HN -0.016 nan 8.230 nan 0.000 0.433 122 S N -0.001 115.721 115.700 0.036 0.000 2.368 122 S HA -0.169 4.301 4.470 -0.000 0.000 0.224 122 S C 1.958 176.622 174.600 0.106 0.000 1.029 122 S CA 1.044 59.355 58.200 0.184 0.000 0.988 122 S CB -0.219 63.090 63.200 0.181 0.000 0.838 122 S HN 0.275 nan 8.310 nan 0.000 0.462 123 L N 1.387 122.610 121.223 0.001 0.000 2.013 123 L HA -0.109 4.231 4.340 -0.000 0.000 0.212 123 L C 1.502 178.235 176.870 -0.228 0.000 1.073 123 L CA 2.187 56.941 54.840 -0.144 0.000 0.753 123 L CB -0.739 41.151 42.059 -0.283 0.000 0.890 123 L HN 0.464 nan 8.230 nan 0.000 0.432 124 H N -3.142 115.983 119.070 0.092 0.000 2.520 124 H HA 0.072 4.628 4.556 -0.000 0.000 0.284 124 H C 1.373 176.741 175.328 0.067 0.000 1.037 124 H CA 0.433 56.526 56.048 0.075 0.000 1.168 124 H CB 0.110 29.900 29.762 0.047 0.000 1.497 124 H HN 0.460 nan 8.280 nan 0.000 0.547 125 H N 0.140 119.228 119.070 0.029 0.000 2.423 125 H HA -0.062 4.494 4.556 0.000 0.000 0.297 125 H C 0.519 175.704 175.328 -0.239 0.000 1.075 125 H CA 0.709 56.712 56.048 -0.074 0.000 1.342 125 H CB 0.048 29.776 29.762 -0.057 0.000 1.395 125 H HN 0.348 nan 8.280 nan 0.000 0.530 126 H N 0.597 119.642 119.070 -0.040 0.000 2.852 126 H HA 0.026 4.582 4.556 -0.000 0.000 0.362 126 H C 0.138 175.367 175.328 -0.165 0.000 1.122 126 H CA 0.320 56.303 56.048 -0.109 0.000 1.419 126 H CB 0.333 30.104 29.762 0.014 0.000 1.401 126 H HN 0.486 nan 8.280 nan 0.000 0.609 127 H N 1.346 120.474 119.070 0.096 0.000 2.481 127 H HA 0.301 4.857 4.556 -0.000 0.000 0.339 127 H C 0.244 175.643 175.328 0.118 0.000 1.131 127 H CA 0.183 56.248 56.048 0.028 0.000 1.301 127 H CB 1.046 30.744 29.762 -0.107 0.000 1.476 127 H HN 0.780 nan 8.280 nan 0.000 0.529 128 H N 0.000 119.181 119.070 0.184 0.000 2.539 128 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 128 H CA 0.000 56.121 56.048 0.121 0.000 1.023 128 H CB 0.000 29.815 29.762 0.088 0.000 1.292 128 H HN 0.000 nan 8.280 nan 0.000 0.496