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 3jw4_1_C DATA FIRST_RESID 9 DATA SEQUENCE DTPYSYLIRS IGXKLKTSAD ARLAELGLNS QQGRXIGYIY ENQESGIIQK DATA SEQUENCE DLAQFFGXXX ASITSXLQGL EKKGYIERRI PXXXXRQKNI YVLPKGAALV DATA SEQUENCE EEFNNIFLEV EESITKGLTK DEQKQLXSIL IKVNRS 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 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.306 176.300 0.010 0.000 2.045 9 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 9 D CB 0.000 40.776 40.800 -0.039 0.000 0.688 10 T N -2.448 112.118 114.554 0.020 0.000 3.418 10 T HA 0.448 4.803 4.350 0.008 0.000 0.315 10 T C -2.150 172.599 174.700 0.082 0.000 1.447 10 T CA -0.952 61.187 62.100 0.065 0.000 1.641 10 T CB 1.214 70.130 68.868 0.081 0.000 0.904 10 T HN 0.139 nan 8.240 nan 0.000 0.640 11 P HA -0.083 nan 4.420 nan 0.000 0.217 11 P C 0.796 178.112 177.300 0.026 0.000 1.151 11 P CA 0.918 64.005 63.100 -0.021 0.000 0.828 11 P CB 0.018 31.614 31.700 -0.174 0.000 0.788 12 Y N 1.099 121.443 120.300 0.074 0.000 2.145 12 Y HA -0.145 4.407 4.550 0.004 0.000 0.286 12 Y C 2.879 178.815 175.900 0.061 0.000 1.145 12 Y CA 1.730 59.865 58.100 0.059 0.000 1.148 12 Y CB -1.415 37.067 38.460 0.036 0.000 0.981 12 Y HN -0.060 nan 8.280 nan 0.000 0.507 13 S N -0.661 115.177 115.700 0.232 0.000 2.359 13 S HA -0.291 4.184 4.470 0.008 0.000 0.224 13 S C 1.836 176.511 174.600 0.125 0.000 1.035 13 S CA 1.705 59.993 58.200 0.147 0.000 1.018 13 S CB -0.931 62.343 63.200 0.122 0.000 0.876 13 S HN 0.593 nan 8.310 nan 0.000 0.448 14 Y N 2.139 122.464 120.300 0.041 0.000 2.181 14 Y HA -0.105 4.456 4.550 0.017 0.000 0.288 14 Y C 1.890 177.803 175.900 0.021 0.000 1.146 14 Y CA 1.296 59.409 58.100 0.021 0.000 1.164 14 Y CB -0.406 38.056 38.460 0.004 0.000 0.982 14 Y HN 0.138 nan 8.280 nan 0.000 0.515 15 L N -0.513 120.725 121.223 0.024 0.000 2.044 15 L HA -0.186 4.158 4.340 0.008 0.000 0.205 15 L C 2.428 179.252 176.870 -0.077 0.000 1.075 15 L CA 1.328 56.135 54.840 -0.055 0.000 0.747 15 L CB -0.510 41.591 42.059 0.071 0.000 0.903 15 L HN 0.246 nan 8.230 nan 0.000 0.435 16 I N -0.354 120.215 120.570 -0.002 0.000 2.208 16 I HA -0.322 3.853 4.170 0.008 0.000 0.245 16 I C 2.856 178.943 176.117 -0.050 0.000 1.097 16 I CA 1.333 62.630 61.300 -0.004 0.000 1.363 16 I CB -0.366 37.655 38.000 0.034 0.000 1.051 16 I HN 0.261 nan 8.210 nan 0.000 0.413 17 R N 0.492 120.946 120.500 -0.077 0.000 2.075 17 R HA -0.176 4.168 4.340 0.008 0.000 0.232 17 R C 2.482 178.686 176.300 -0.160 0.000 1.126 17 R CA 1.852 57.895 56.100 -0.096 0.000 0.963 17 R CB -0.263 29.992 30.300 -0.076 0.000 0.858 17 R HN 0.243 nan 8.270 nan 0.000 0.435 18 S N 0.417 115.936 115.700 -0.301 0.000 2.356 18 S HA -0.108 4.367 4.470 0.008 0.000 0.223 18 S C 2.013 176.513 174.600 -0.168 0.000 1.032 18 S CA 1.353 59.356 58.200 -0.328 0.000 1.005 18 S CB -0.229 62.607 63.200 -0.606 0.000 0.867 18 S HN 0.396 nan 8.310 nan 0.000 0.449 19 I N 1.642 122.134 120.570 -0.129 0.000 2.163 19 I HA -0.040 4.135 4.170 0.008 0.000 0.243 19 I C 1.903 177.992 176.117 -0.047 0.000 1.085 19 I CA 0.616 61.876 61.300 -0.067 0.000 1.347 19 I CB -1.192 36.784 38.000 -0.040 0.000 1.044 19 I HN 0.391 nan 8.210 nan 0.000 0.408 23 L N 2.137 123.348 121.223 -0.019 0.000 2.017 23 L HA -0.092 4.252 4.340 0.008 0.000 0.208 23 L C 2.512 179.379 176.870 -0.005 0.000 1.073 23 L CA 1.629 56.462 54.840 -0.010 0.000 0.745 23 L CB -0.329 41.736 42.059 0.011 0.000 0.894 23 L HN 0.185 nan 8.230 nan 0.000 0.432 24 K N -0.264 120.143 120.400 0.011 0.000 2.026 24 K HA -0.158 4.166 4.320 0.008 0.000 0.208 24 K C 2.040 178.639 176.600 -0.001 0.000 1.048 24 K CA 1.862 58.165 56.287 0.026 0.000 0.929 24 K CB -0.057 32.462 32.500 0.031 0.000 0.713 24 K HN 0.171 nan 8.250 nan 0.000 0.439 25 T N 0.132 114.679 114.554 -0.013 0.000 2.684 25 T HA -0.169 4.186 4.350 0.008 0.000 0.267 25 T C 1.957 176.634 174.700 -0.040 0.000 1.036 25 T CA 1.679 63.767 62.100 -0.020 0.000 1.148 25 T CB -0.376 68.481 68.868 -0.019 0.000 0.863 25 T HN 0.295 nan 8.240 nan 0.000 0.436 26 S N 0.776 116.444 115.700 -0.053 0.000 2.348 26 S HA -0.077 4.397 4.470 0.008 0.000 0.221 26 S C 2.439 176.961 174.600 -0.130 0.000 1.033 26 S CA 1.369 59.522 58.200 -0.079 0.000 1.010 26 S CB -0.626 62.528 63.200 -0.077 0.000 0.891 26 S HN 0.521 nan 8.310 nan 0.000 0.442 27 A N 1.420 124.135 122.820 -0.175 0.000 1.883 27 A HA -0.150 4.175 4.320 0.008 0.000 0.217 27 A C 1.907 179.363 177.584 -0.214 0.000 1.186 27 A CA 2.110 53.947 52.037 -0.334 0.000 0.624 27 A CB -1.076 17.664 19.000 -0.435 0.000 0.822 27 A HN 0.562 nan 8.150 nan 0.000 0.444 28 D N -0.127 120.219 120.400 -0.089 0.000 2.117 28 D HA -0.033 4.612 4.640 0.008 0.000 0.197 28 D C 2.218 178.496 176.300 -0.036 0.000 0.987 28 D CA 1.505 55.488 54.000 -0.028 0.000 0.829 28 D CB -0.418 40.385 40.800 0.004 0.000 0.961 28 D HN 0.428 nan 8.370 nan 0.000 0.460 29 A N 0.898 123.688 122.820 -0.050 0.000 1.930 29 A HA -0.154 4.170 4.320 0.008 0.000 0.217 29 A C 2.105 179.658 177.584 -0.052 0.000 1.175 29 A CA 1.116 53.129 52.037 -0.041 0.000 0.627 29 A CB -0.161 18.814 19.000 -0.041 0.000 0.815 29 A HN -0.003 nan 8.150 nan 0.000 0.443 30 R N -0.209 120.237 120.500 -0.090 0.000 2.090 30 R HA 0.074 4.419 4.340 0.008 0.000 0.228 30 R C 2.011 178.265 176.300 -0.076 0.000 1.110 30 R CA 0.939 56.978 56.100 -0.102 0.000 0.973 30 R CB -1.217 28.982 30.300 -0.168 0.000 0.869 30 R HN 0.588 nan 8.270 nan 0.000 0.440 31 L N 0.242 121.421 121.223 -0.074 0.000 2.046 31 L HA -0.110 4.235 4.340 0.008 0.000 0.208 31 L C 2.529 179.416 176.870 0.028 0.000 1.077 31 L CA 1.428 56.270 54.840 0.004 0.000 0.747 31 L CB -0.690 41.400 42.059 0.052 0.000 0.896 31 L HN 0.133 nan 8.230 nan 0.000 0.432 32 A N -0.008 122.820 122.820 0.013 0.000 1.940 32 A HA -0.255 4.069 4.320 0.008 0.000 0.219 32 A C 2.139 179.734 177.584 0.018 0.000 1.176 32 A CA 1.880 53.928 52.037 0.019 0.000 0.631 32 A CB -0.510 18.495 19.000 0.009 0.000 0.814 32 A HN 0.480 nan 8.150 nan 0.000 0.446 33 E N -0.391 119.812 120.200 0.005 0.000 2.153 33 E HA -0.117 4.238 4.350 0.008 0.000 0.194 33 E C 1.395 178.006 176.600 0.020 0.000 0.988 33 E CA 0.965 57.368 56.400 0.006 0.000 0.811 33 E CB -0.232 29.463 29.700 -0.008 0.000 0.746 33 E HN 0.653 nan 8.360 nan 0.000 0.466 34 L N -0.385 120.855 121.223 0.028 0.000 2.591 34 L HA 0.163 4.507 4.340 0.008 0.000 0.228 34 L C 1.242 178.159 176.870 0.078 0.000 1.133 34 L CA 0.167 55.036 54.840 0.048 0.000 0.880 34 L CB -0.069 42.018 42.059 0.048 0.000 1.033 34 L HN 0.220 nan 8.230 nan 0.000 0.450 35 G N 0.976 109.816 108.800 0.067 0.000 2.225 35 G HA2 -0.285 3.679 3.960 0.008 0.000 0.267 35 G HA3 -0.285 3.679 3.960 0.008 0.000 0.267 35 G C 0.008 174.966 174.900 0.098 0.000 1.024 35 G CA 0.250 45.396 45.100 0.077 0.000 0.784 35 G HN 0.285 nan 8.290 nan 0.000 0.507 36 L N -0.170 121.111 121.223 0.097 0.000 2.333 36 L HA 0.597 4.942 4.340 0.008 0.000 0.269 36 L C 0.370 177.301 176.870 0.103 0.000 1.010 36 L CA -1.210 53.694 54.840 0.108 0.000 0.818 36 L CB 1.734 43.874 42.059 0.135 0.000 1.306 36 L HN 0.372 nan 8.230 nan 0.000 0.430 37 N N -1.122 117.634 118.700 0.094 0.000 2.563 37 N HA 0.217 4.962 4.740 0.008 0.000 0.288 37 N C 0.380 175.993 175.510 0.171 0.000 1.246 37 N CA -0.679 52.437 53.050 0.109 0.000 0.946 37 N CB 1.083 39.608 38.487 0.063 0.000 1.213 37 N HN 0.427 nan 8.380 nan 0.000 0.578 38 S N -0.912 114.914 115.700 0.210 0.000 2.370 38 S HA -0.204 4.271 4.470 0.008 0.000 0.226 38 S C 1.457 176.136 174.600 0.132 0.000 1.033 38 S CA 1.385 59.774 58.200 0.315 0.000 1.011 38 S CB -0.445 62.906 63.200 0.251 0.000 0.852 38 S HN 0.605 nan 8.310 nan 0.000 0.457 39 Q N 0.125 119.925 119.800 -0.000 0.000 2.084 39 Q HA -0.182 4.163 4.340 0.008 0.000 0.202 39 Q C 2.446 178.313 176.000 -0.222 0.000 0.978 39 Q CA 1.570 57.274 55.803 -0.165 0.000 0.844 39 Q CB -0.271 28.365 28.738 -0.170 0.000 0.898 39 Q HN 0.663 nan 8.270 nan 0.000 0.426 40 Q N -0.233 119.494 119.800 -0.122 0.000 2.079 40 Q HA -0.111 4.233 4.340 0.008 0.000 0.200 40 Q C 2.182 178.054 176.000 -0.213 0.000 0.974 40 Q CA 1.248 56.981 55.803 -0.116 0.000 0.840 40 Q CB -0.235 28.489 28.738 -0.023 0.000 0.898 40 Q HN 0.486 nan 8.270 nan 0.000 0.430 41 G N 0.850 109.455 108.800 -0.325 0.000 2.402 41 G HA2 -0.151 3.814 3.960 0.008 0.000 0.216 41 G HA3 -0.151 3.814 3.960 0.008 0.000 0.216 41 G C 0.751 174.983 174.900 -1.113 0.000 1.162 41 G CA 0.013 44.543 45.100 -0.950 0.000 0.777 41 G HN 0.100 nan 8.290 nan 0.000 0.539 45 G N 1.138 109.934 108.800 -0.006 0.000 2.418 45 G HA2 -0.276 3.688 3.960 0.008 0.000 0.217 45 G HA3 -0.276 3.688 3.960 0.008 0.000 0.217 45 G C 1.431 176.434 174.900 0.171 0.000 1.158 45 G CA 1.661 46.818 45.100 0.095 0.000 0.771 45 G HN 0.520 nan 8.290 nan 0.000 0.545 46 Y N 1.191 121.532 120.300 0.068 0.000 2.163 46 Y HA -0.014 4.542 4.550 0.010 0.000 0.288 46 Y C 2.592 178.467 175.900 -0.043 0.000 1.136 46 Y CA 1.243 59.334 58.100 -0.014 0.000 1.147 46 Y CB -0.160 38.301 38.460 0.002 0.000 0.987 46 Y HN 0.180 nan 8.280 nan 0.000 0.509 47 I N -1.204 119.390 120.570 0.040 0.000 2.179 47 I HA -0.338 3.836 4.170 0.008 0.000 0.242 47 I C 2.128 178.210 176.117 -0.058 0.000 1.088 47 I CA 1.681 62.944 61.300 -0.060 0.000 1.357 47 I CB -0.724 37.304 38.000 0.048 0.000 1.051 47 I HN 0.216 nan 8.210 nan 0.000 0.409 48 Y N 1.998 122.246 120.300 -0.086 0.000 2.114 48 Y HA -0.290 4.264 4.550 0.007 0.000 0.282 48 Y C 2.524 178.365 175.900 -0.099 0.000 1.165 48 Y CA 1.717 59.780 58.100 -0.061 0.000 1.148 48 Y CB -0.219 38.225 38.460 -0.027 0.000 0.972 48 Y HN 0.141 nan 8.280 nan 0.000 0.504 49 E N -0.212 119.888 120.200 -0.167 0.000 2.204 49 E HA -0.130 4.225 4.350 0.008 0.000 0.194 49 E C 1.056 177.459 176.600 -0.329 0.000 0.989 49 E CA 0.969 57.206 56.400 -0.271 0.000 0.824 49 E CB -0.216 29.381 29.700 -0.173 0.000 0.756 49 E HN 0.625 nan 8.360 nan 0.000 0.477 50 N N 0.685 119.145 118.700 -0.401 0.000 2.187 50 N HA -0.013 4.732 4.740 0.008 0.000 0.212 50 N C 1.531 176.847 175.510 -0.325 0.000 1.152 50 N CA 0.005 52.803 53.050 -0.420 0.000 0.872 50 N CB 0.619 38.694 38.487 -0.686 0.000 1.025 50 N HN 0.336 nan 8.380 nan 0.000 0.514 51 Q N 0.516 120.150 119.800 -0.275 0.000 2.230 51 Q HA 0.008 4.352 4.340 0.008 0.000 0.202 51 Q C 0.844 176.730 176.000 -0.189 0.000 0.963 51 Q CA 0.792 56.420 55.803 -0.292 0.000 0.866 51 Q CB -0.006 28.596 28.738 -0.227 0.000 0.931 51 Q HN 0.037 nan 8.270 nan 0.000 0.452 52 E N 1.899 122.039 120.200 -0.100 0.000 2.058 52 E HA -0.185 4.170 4.350 0.008 0.000 0.194 52 E C 2.332 178.900 176.600 -0.053 0.000 0.997 52 E CA 1.885 58.265 56.400 -0.033 0.000 0.801 52 E CB -0.240 29.423 29.700 -0.062 0.000 0.746 52 E HN 0.583 nan 8.360 nan 0.000 0.450 53 S N -0.496 115.140 115.700 -0.107 0.000 2.402 53 S HA 0.039 4.514 4.470 0.008 0.000 0.229 53 S C 1.139 175.681 174.600 -0.095 0.000 1.021 53 S CA 0.841 58.983 58.200 -0.097 0.000 0.974 53 S CB -0.132 62.995 63.200 -0.123 0.000 0.800 53 S HN 0.366 nan 8.310 nan 0.000 0.484 54 G N 1.174 109.885 108.800 -0.149 0.000 3.373 54 G HA2 0.053 4.017 3.960 0.008 0.000 0.685 54 G HA3 0.053 4.017 3.960 0.008 0.000 0.685 54 G C -0.835 173.959 174.900 -0.176 0.000 1.166 54 G CA -0.545 44.455 45.100 -0.167 0.000 1.063 54 G HN 0.331 nan 8.290 nan 0.000 0.481 55 I N 3.501 123.929 120.570 -0.238 0.000 2.354 55 I HA 0.523 4.697 4.170 0.008 0.000 0.292 55 I C 0.877 176.928 176.117 -0.109 0.000 0.989 55 I CA -0.739 60.466 61.300 -0.159 0.000 1.188 55 I CB 1.464 39.363 38.000 -0.168 0.000 1.342 55 I HN 0.381 nan 8.210 nan 0.000 0.457 56 I N 4.319 124.863 120.570 -0.043 0.000 2.822 56 I HA 0.189 4.363 4.170 0.008 0.000 0.312 56 I C 1.518 177.649 176.117 0.023 0.000 1.011 56 I CA -0.473 60.821 61.300 -0.011 0.000 1.105 56 I CB 1.436 39.435 38.000 -0.001 0.000 1.291 56 I HN 0.593 nan 8.210 nan 0.000 0.474 57 Q N 2.522 122.342 119.800 0.033 0.000 2.112 57 Q HA -0.253 4.092 4.340 0.008 0.000 0.206 57 Q C 1.939 177.977 176.000 0.063 0.000 0.987 57 Q CA 2.083 57.919 55.803 0.054 0.000 0.858 57 Q CB 0.044 28.809 28.738 0.045 0.000 0.905 57 Q HN 0.518 nan 8.270 nan 0.000 0.420 58 K N 0.023 120.451 120.400 0.046 0.000 2.059 58 K HA -0.243 4.081 4.320 0.008 0.000 0.212 58 K C 1.598 178.233 176.600 0.058 0.000 1.050 58 K CA 2.038 58.352 56.287 0.045 0.000 0.927 58 K CB -0.098 32.421 32.500 0.031 0.000 0.714 58 K HN 0.338 nan 8.250 nan 0.000 0.447 59 D N 0.670 121.106 120.400 0.061 0.000 2.116 59 D HA -0.208 4.436 4.640 0.008 0.000 0.193 59 D C 2.005 178.372 176.300 0.112 0.000 0.998 59 D CA 1.275 55.325 54.000 0.083 0.000 0.836 59 D CB -0.246 40.605 40.800 0.085 0.000 0.951 59 D HN 0.281 nan 8.370 nan 0.000 0.449 60 L N 0.693 122.003 121.223 0.144 0.000 2.083 60 L HA -0.121 4.223 4.340 0.008 0.000 0.209 60 L C 2.529 179.518 176.870 0.198 0.000 1.083 60 L CA 0.957 55.915 54.840 0.196 0.000 0.752 60 L CB -0.429 41.786 42.059 0.260 0.000 0.899 60 L HN -0.027 nan 8.230 nan 0.000 0.433 61 A N 0.140 123.042 122.820 0.137 0.000 2.125 61 A HA -0.211 4.113 4.320 0.008 0.000 0.219 61 A C 2.087 179.720 177.584 0.081 0.000 1.156 61 A CA 1.772 53.875 52.037 0.111 0.000 0.671 61 A CB -0.308 18.735 19.000 0.072 0.000 0.794 61 A HN 0.709 nan 8.150 nan 0.000 0.459 62 Q N -3.615 116.218 119.800 0.055 0.000 2.245 62 Q HA 0.257 4.602 4.340 0.008 0.000 0.250 62 Q C 1.596 177.565 176.000 -0.051 0.000 0.830 62 Q CA 0.001 55.809 55.803 0.010 0.000 0.950 62 Q CB -0.437 28.310 28.738 0.014 0.000 1.124 62 Q HN 0.430 nan 8.270 nan 0.000 0.502 63 F N 0.643 120.424 119.950 -0.281 0.000 2.234 63 F HA 0.011 4.545 4.527 0.011 0.000 0.299 63 F C 0.818 176.234 175.800 -0.640 0.000 1.087 63 F CA 1.161 58.823 58.000 -0.564 0.000 1.340 63 F CB 0.335 38.718 39.000 -1.027 0.000 1.031 63 F HN -0.015 nan 8.300 nan 0.000 0.500 64 F N 0.365 120.234 119.950 -0.136 0.000 2.721 64 F HA 0.391 4.922 4.527 0.006 0.000 0.301 64 F C 1.385 177.115 175.800 -0.117 0.000 1.096 64 F CA 0.333 58.238 58.000 -0.157 0.000 1.308 64 F CB -0.494 38.461 39.000 -0.075 0.000 1.086 64 F HN 0.051 nan 8.300 nan 0.000 0.587 70 S N 0.008 115.713 115.700 0.008 0.000 2.555 70 S HA -0.022 4.453 4.470 0.008 0.000 0.230 70 S C 1.558 176.159 174.600 0.001 0.000 0.978 70 S CA 1.268 59.469 58.200 0.001 0.000 0.934 70 S CB -0.560 62.637 63.200 -0.006 0.000 0.766 70 S HN 0.563 nan 8.310 nan 0.000 0.533 71 I N 2.586 123.164 120.570 0.012 0.000 2.208 71 I HA -0.145 4.030 4.170 0.008 0.000 0.245 71 I C 2.590 178.720 176.117 0.023 0.000 1.097 71 I CA 1.469 62.782 61.300 0.023 0.000 1.363 71 I CB -2.190 35.840 38.000 0.051 0.000 1.051 71 I HN 0.355 nan 8.210 nan 0.000 0.413 72 T N 1.613 116.180 114.554 0.022 0.000 2.652 72 T HA -0.114 4.240 4.350 0.008 0.000 0.267 72 T C 1.324 176.032 174.700 0.013 0.000 1.039 72 T CA 1.458 63.570 62.100 0.020 0.000 1.153 72 T CB -0.343 68.535 68.868 0.017 0.000 0.863 72 T HN 0.599 nan 8.240 nan 0.000 0.428 76 Q N 0.913 120.720 119.800 0.012 0.000 2.050 76 Q HA -0.115 4.230 4.340 0.008 0.000 0.202 76 Q C 2.033 178.026 176.000 -0.012 0.000 0.980 76 Q CA 2.004 57.808 55.803 0.002 0.000 0.840 76 Q CB -0.202 28.537 28.738 0.000 0.000 0.898 76 Q HN 0.593 nan 8.270 nan 0.000 0.424 77 G N 0.785 109.578 108.800 -0.012 0.000 2.418 77 G HA2 -0.223 3.742 3.960 0.008 0.000 0.217 77 G HA3 -0.223 3.742 3.960 0.008 0.000 0.217 77 G C 1.381 176.252 174.900 -0.049 0.000 1.158 77 G CA 0.551 45.634 45.100 -0.028 0.000 0.771 77 G HN 0.176 nan 8.290 nan 0.000 0.545 78 L N -0.062 121.156 121.223 -0.007 0.000 2.093 78 L HA 0.015 4.360 4.340 0.008 0.000 0.208 78 L C 2.714 179.566 176.870 -0.029 0.000 1.085 78 L CA 1.315 56.167 54.840 0.019 0.000 0.755 78 L CB -0.284 41.838 42.059 0.105 0.000 0.904 78 L HN 0.336 nan 8.230 nan 0.000 0.435 79 E N 0.672 120.866 120.200 -0.011 0.000 2.072 79 E HA -0.266 4.089 4.350 0.008 0.000 0.191 79 E C 2.214 178.780 176.600 -0.055 0.000 0.985 79 E CA 1.035 57.428 56.400 -0.011 0.000 0.801 79 E CB 0.125 29.831 29.700 0.010 0.000 0.750 79 E HN 0.260 nan 8.360 nan 0.000 0.452 80 K N 0.780 121.138 120.400 -0.069 0.000 2.059 80 K HA -0.208 4.116 4.320 0.008 0.000 0.212 80 K C 1.898 178.408 176.600 -0.150 0.000 1.050 80 K CA 1.854 58.088 56.287 -0.087 0.000 0.927 80 K CB 0.025 32.480 32.500 -0.076 0.000 0.714 80 K HN -0.027 nan 8.250 nan 0.000 0.447 81 K N -1.113 119.130 120.400 -0.263 0.000 2.504 81 K HA -0.025 4.299 4.320 0.008 0.000 0.195 81 K C 0.835 177.169 176.600 -0.443 0.000 1.036 81 K CA 0.667 56.671 56.287 -0.472 0.000 0.984 81 K CB 0.181 32.111 32.500 -0.951 0.000 0.788 81 K HN 0.552 nan 8.250 nan 0.000 0.488 82 G N 0.609 109.273 108.800 -0.227 0.000 2.136 82 G HA2 -0.256 3.709 3.960 0.008 0.000 0.242 82 G HA3 -0.256 3.709 3.960 0.008 0.000 0.242 82 G C 0.361 175.309 174.900 0.080 0.000 0.989 82 G CA 0.088 45.150 45.100 -0.065 0.000 0.682 82 G HN 0.234 nan 8.290 nan 0.000 0.522 83 Y N -0.083 120.222 120.300 0.008 0.000 2.448 83 Y HA 0.410 4.964 4.550 0.007 0.000 0.289 83 Y C 1.889 177.802 175.900 0.023 0.000 1.114 83 Y CA 0.282 58.384 58.100 0.004 0.000 1.235 83 Y CB 0.063 38.519 38.460 -0.007 0.000 1.045 83 Y HN 0.701 nan 8.280 nan 0.000 0.554 84 I N -3.059 117.620 120.570 0.181 0.000 3.095 84 I HA 0.670 4.844 4.170 0.008 0.000 0.310 84 I C -0.997 175.188 176.117 0.114 0.000 1.196 84 I CA -1.163 60.225 61.300 0.146 0.000 0.985 84 I CB 3.154 41.234 38.000 0.132 0.000 1.250 84 I HN -0.259 nan 8.210 nan 0.000 0.446 85 E N 1.864 122.146 120.200 0.138 0.000 2.367 85 E HA 0.564 4.919 4.350 0.008 0.000 0.273 85 E C -1.502 175.196 176.600 0.163 0.000 0.903 85 E CA -0.996 55.476 56.400 0.121 0.000 0.764 85 E CB 2.644 32.406 29.700 0.103 0.000 1.252 85 E HN 0.581 nan 8.360 nan 0.000 0.446 86 R N 2.363 122.937 120.500 0.123 0.000 2.562 86 R HA 0.523 4.868 4.340 0.008 0.000 0.298 86 R C -0.468 175.907 176.300 0.125 0.000 0.961 86 R CA -0.780 55.401 56.100 0.135 0.000 0.881 86 R CB 1.707 32.057 30.300 0.083 0.000 1.159 86 R HN 0.491 nan 8.270 nan 0.000 0.450 87 R N 1.805 122.405 120.500 0.167 0.000 2.771 87 R HA 0.422 4.766 4.340 0.008 0.000 0.274 87 R C -0.846 175.515 176.300 0.101 0.000 0.987 87 R CA -1.100 55.066 56.100 0.110 0.000 0.908 87 R CB 0.898 31.236 30.300 0.063 0.000 1.213 87 R HN 0.255 nan 8.270 nan 0.000 0.468 88 I N 3.602 124.208 120.570 0.060 0.000 2.587 88 I HA 0.116 4.290 4.170 0.008 0.000 0.284 88 I C -1.376 174.773 176.117 0.053 0.000 1.134 88 I CA -1.226 60.102 61.300 0.048 0.000 1.410 88 I CB -0.082 37.936 38.000 0.029 0.000 1.392 88 I HN 0.556 nan 8.210 nan 0.000 0.545 95 Q N 2.548 122.359 119.800 0.018 0.000 2.340 95 Q HA 0.377 4.721 4.340 0.008 0.000 0.249 95 Q C -0.986 175.030 176.000 0.026 0.000 0.957 95 Q CA -0.208 55.607 55.803 0.020 0.000 0.882 95 Q CB 1.007 29.755 28.738 0.017 0.000 1.235 95 Q HN 0.459 nan 8.270 nan 0.000 0.439 96 K N 2.530 122.949 120.400 0.031 0.000 2.205 96 K HA 0.288 4.613 4.320 0.008 0.000 0.279 96 K C -0.232 176.390 176.600 0.037 0.000 1.027 96 K CA -0.705 55.609 56.287 0.046 0.000 0.932 96 K CB 0.544 33.075 32.500 0.053 0.000 1.032 96 K HN 0.526 nan 8.250 nan 0.000 0.466 97 N N 2.351 121.088 118.700 0.061 0.000 2.530 97 N HA 0.225 4.969 4.740 0.008 0.000 0.273 97 N C -0.133 175.355 175.510 -0.035 0.000 1.173 97 N CA -0.047 52.989 53.050 -0.023 0.000 0.967 97 N CB 0.720 39.214 38.487 0.011 0.000 1.109 97 N HN 0.376 nan 8.380 nan 0.000 0.453 98 I N 2.410 122.848 120.570 -0.220 0.000 2.377 98 I HA 0.308 4.483 4.170 0.008 0.000 0.293 98 I C -0.782 175.136 176.117 -0.332 0.000 0.987 98 I CA -0.624 60.605 61.300 -0.118 0.000 1.185 98 I CB 0.697 38.669 38.000 -0.046 0.000 1.341 98 I HN 0.317 nan 8.210 nan 0.000 0.455 99 Y N 3.976 124.300 120.300 0.040 0.000 2.477 99 Y HA 0.447 5.002 4.550 0.008 0.000 0.347 99 Y C -0.190 175.755 175.900 0.075 0.000 0.981 99 Y CA -1.009 57.120 58.100 0.048 0.000 1.033 99 Y CB 2.009 40.492 38.460 0.038 0.000 1.245 99 Y HN 0.127 nan 8.280 nan 0.000 0.455 100 V N 4.790 124.860 119.914 0.260 0.000 2.530 100 V HA 0.216 4.340 4.120 0.008 0.000 0.282 100 V C 0.190 176.405 176.094 0.202 0.000 1.048 100 V CA -0.481 61.943 62.300 0.207 0.000 0.997 100 V CB 0.626 32.570 31.823 0.201 0.000 0.987 100 V HN 0.572 nan 8.190 nan 0.000 0.477 101 L N 6.670 127.979 121.223 0.143 0.000 2.454 101 L HA 0.306 4.650 4.340 0.008 0.000 0.256 101 L C -1.254 175.658 176.870 0.069 0.000 1.136 101 L CA -1.535 53.370 54.840 0.107 0.000 0.804 101 L CB 0.635 42.752 42.059 0.098 0.000 1.181 101 L HN 0.404 nan 8.230 nan 0.000 0.469 102 P HA -0.178 nan 4.420 nan 0.000 0.215 102 P C 1.291 178.591 177.300 0.001 0.000 1.153 102 P CA 1.218 64.334 63.100 0.026 0.000 0.853 102 P CB 0.148 31.868 31.700 0.033 0.000 0.788 103 K N -0.389 120.037 120.400 0.044 0.000 2.074 103 K HA -0.135 4.189 4.320 0.008 0.000 0.209 103 K C 2.193 178.794 176.600 0.001 0.000 1.048 103 K CA 1.932 58.262 56.287 0.072 0.000 0.926 103 K CB -1.018 31.579 32.500 0.162 0.000 0.713 103 K HN 0.106 nan 8.250 nan 0.000 0.444 104 G N 0.006 108.812 108.800 0.011 0.000 2.422 104 G HA2 -0.200 3.764 3.960 0.008 0.000 0.218 104 G HA3 -0.200 3.764 3.960 0.008 0.000 0.218 104 G C 1.518 176.235 174.900 -0.305 0.000 1.140 104 G CA 0.760 45.740 45.100 -0.199 0.000 0.775 104 G HN 0.427 nan 8.290 nan 0.000 0.545 105 A N 1.122 123.771 122.820 -0.285 0.000 1.972 105 A HA 0.295 4.619 4.320 0.008 0.000 0.219 105 A C 2.754 180.130 177.584 -0.347 0.000 1.169 105 A CA 2.038 53.763 52.037 -0.520 0.000 0.635 105 A CB -0.586 18.130 19.000 -0.473 0.000 0.810 105 A HN 0.688 nan 8.150 nan 0.000 0.446 106 A N -0.486 122.208 122.820 -0.211 0.000 1.930 106 A HA 0.006 4.330 4.320 0.008 0.000 0.217 106 A C 2.015 179.502 177.584 -0.162 0.000 1.175 106 A CA 1.420 53.371 52.037 -0.142 0.000 0.627 106 A CB -0.385 18.564 19.000 -0.085 0.000 0.815 106 A HN 0.387 nan 8.150 nan 0.000 0.443 107 L N -0.252 120.816 121.223 -0.259 0.000 2.109 107 L HA -0.101 4.244 4.340 0.008 0.000 0.207 107 L C 2.618 179.396 176.870 -0.154 0.000 1.086 107 L CA 1.247 55.929 54.840 -0.263 0.000 0.760 107 L CB -1.224 40.503 42.059 -0.552 0.000 0.910 107 L HN 0.250 nan 8.230 nan 0.000 0.437 108 V N 0.227 120.014 119.914 -0.212 0.000 2.282 108 V HA -0.305 3.819 4.120 0.008 0.000 0.249 108 V C 2.457 178.573 176.094 0.036 0.000 1.057 108 V CA 1.775 64.008 62.300 -0.113 0.000 1.032 108 V CB -0.464 31.200 31.823 -0.264 0.000 0.645 108 V HN 0.478 nan 8.190 nan 0.000 0.447 109 E N -0.575 119.602 120.200 -0.038 0.000 2.106 109 E HA -0.184 4.171 4.350 0.008 0.000 0.192 109 E C 2.300 178.931 176.600 0.052 0.000 0.984 109 E CA 1.015 57.427 56.400 0.021 0.000 0.806 109 E CB -0.131 29.562 29.700 -0.013 0.000 0.750 109 E HN 0.583 nan 8.360 nan 0.000 0.458 110 E N 0.409 120.628 120.200 0.033 0.000 2.106 110 E HA -0.171 4.184 4.350 0.008 0.000 0.192 110 E C 1.845 178.500 176.600 0.091 0.000 0.984 110 E CA 0.673 57.095 56.400 0.037 0.000 0.806 110 E CB -0.263 29.443 29.700 0.011 0.000 0.750 110 E HN 0.263 nan 8.360 nan 0.000 0.458 111 F N 2.777 122.730 119.950 0.005 0.000 2.113 111 F HA -0.168 4.361 4.527 0.004 0.000 0.297 111 F C 1.852 177.771 175.800 0.198 0.000 1.103 111 F CA 1.352 59.406 58.000 0.090 0.000 1.248 111 F CB -0.153 38.907 39.000 0.099 0.000 0.999 111 F HN -0.070 nan 8.300 nan 0.000 0.475 112 N N 0.870 119.744 118.700 0.290 0.000 2.104 112 N HA -0.254 4.490 4.740 0.008 0.000 0.190 112 N C 1.588 177.148 175.510 0.083 0.000 1.024 112 N CA 1.648 54.810 53.050 0.186 0.000 0.853 112 N CB -1.035 37.566 38.487 0.190 0.000 1.008 112 N HN 0.396 nan 8.380 nan 0.000 0.424 113 N N 0.860 119.587 118.700 0.045 0.000 2.166 113 N HA -0.011 4.734 4.740 0.008 0.000 0.186 113 N C 1.702 177.172 175.510 -0.066 0.000 1.019 113 N CA 0.677 53.727 53.050 0.000 0.000 0.856 113 N CB -0.114 38.370 38.487 -0.004 0.000 0.993 113 N HN 0.215 nan 8.380 nan 0.000 0.426 114 I N -0.633 119.845 120.570 -0.152 0.000 2.127 114 I HA -0.285 3.889 4.170 0.008 0.000 0.241 114 I C 1.376 177.251 176.117 -0.403 0.000 1.075 114 I CA 1.159 62.264 61.300 -0.326 0.000 1.334 114 I CB -0.337 37.357 38.000 -0.510 0.000 1.040 114 I HN 0.120 nan 8.210 nan 0.000 0.405 115 F N 0.445 120.264 119.950 -0.218 0.000 2.234 115 F HA -0.146 4.378 4.527 -0.005 0.000 0.299 115 F C 2.254 177.996 175.800 -0.097 0.000 1.087 115 F CA 1.103 58.998 58.000 -0.176 0.000 1.340 115 F CB -0.636 38.224 39.000 -0.234 0.000 1.031 115 F HN -0.038 nan 8.300 nan 0.000 0.500 116 L N -0.494 120.771 121.223 0.071 0.000 2.093 116 L HA -0.157 4.188 4.340 0.008 0.000 0.208 116 L C 2.440 179.314 176.870 0.006 0.000 1.085 116 L CA 1.124 55.990 54.840 0.043 0.000 0.755 116 L CB -0.538 41.544 42.059 0.037 0.000 0.904 116 L HN 0.071 nan 8.230 nan 0.000 0.435 117 E N -0.175 120.006 120.200 -0.031 0.000 2.107 117 E HA -0.132 4.223 4.350 0.008 0.000 0.191 117 E C 2.383 178.956 176.600 -0.046 0.000 0.982 117 E CA 0.968 57.343 56.400 -0.042 0.000 0.809 117 E CB -0.123 29.540 29.700 -0.062 0.000 0.756 117 E HN 0.299 nan 8.360 nan 0.000 0.459 118 V N 1.523 121.397 119.914 -0.067 0.000 2.295 118 V HA -0.268 3.856 4.120 0.008 0.000 0.246 118 V C 2.481 178.572 176.094 -0.006 0.000 1.049 118 V CA 2.088 64.357 62.300 -0.051 0.000 1.024 118 V CB -0.491 31.283 31.823 -0.082 0.000 0.648 118 V HN 0.201 nan 8.190 nan 0.000 0.447 119 E N 0.619 120.831 120.200 0.020 0.000 2.033 119 E HA -0.257 4.098 4.350 0.008 0.000 0.199 119 E C 2.170 178.778 176.600 0.012 0.000 1.011 119 E CA 1.875 58.290 56.400 0.026 0.000 0.815 119 E CB -0.299 29.424 29.700 0.038 0.000 0.755 119 E HN 0.549 nan 8.360 nan 0.000 0.451 120 E N 0.048 120.252 120.200 0.007 0.000 2.153 120 E HA -0.167 4.188 4.350 0.008 0.000 0.194 120 E C 2.213 178.812 176.600 -0.001 0.000 0.988 120 E CA 1.293 57.695 56.400 0.003 0.000 0.811 120 E CB -0.588 29.113 29.700 0.000 0.000 0.746 120 E HN 0.443 nan 8.360 nan 0.000 0.466 121 S N 0.830 116.525 115.700 -0.007 0.000 2.399 121 S HA -0.134 4.340 4.470 0.008 0.000 0.231 121 S C 2.168 176.765 174.600 -0.005 0.000 1.022 121 S CA 0.776 58.970 58.200 -0.010 0.000 0.983 121 S CB -0.569 62.619 63.200 -0.020 0.000 0.803 121 S HN 0.208 nan 8.310 nan 0.000 0.480 122 I N 2.409 122.978 120.570 -0.001 0.000 2.264 122 I HA -0.162 4.013 4.170 0.008 0.000 0.248 122 I C 2.639 178.759 176.117 0.005 0.000 1.111 122 I CA 1.727 63.029 61.300 0.003 0.000 1.382 122 I CB -0.662 37.343 38.000 0.008 0.000 1.060 122 I HN 0.608 nan 8.210 nan 0.000 0.418 123 T N -2.191 112.366 114.554 0.005 0.000 3.069 123 T HA 0.089 4.444 4.350 0.008 0.000 0.252 123 T C 1.572 176.275 174.700 0.005 0.000 1.053 123 T CA -0.244 61.859 62.100 0.006 0.000 0.964 123 T CB -0.109 68.763 68.868 0.008 0.000 1.005 123 T HN 0.415 nan 8.240 nan 0.000 0.532 124 K N 1.670 122.072 120.400 0.002 0.000 2.103 124 K HA -0.021 4.304 4.320 0.008 0.000 0.207 124 K C 2.116 178.717 176.600 0.002 0.000 1.048 124 K CA 1.734 58.022 56.287 0.001 0.000 0.930 124 K CB -0.870 31.629 32.500 -0.002 0.000 0.716 124 K HN 0.340 nan 8.250 nan 0.000 0.444 125 G N 1.598 110.400 108.800 0.003 0.000 3.233 125 G HA2 0.214 4.178 3.960 0.008 0.000 0.227 125 G HA3 0.214 4.178 3.960 0.008 0.000 0.227 125 G C 0.059 174.962 174.900 0.006 0.000 1.175 125 G CA -0.445 44.658 45.100 0.004 0.000 0.781 125 G HN 0.075 nan 8.290 nan 0.000 0.542 126 L N 1.828 123.055 121.223 0.007 0.000 2.322 126 L HA 0.369 4.714 4.340 0.008 0.000 0.281 126 L C 0.908 177.783 176.870 0.008 0.000 1.014 126 L CA -0.970 53.876 54.840 0.009 0.000 0.815 126 L CB 1.798 43.864 42.059 0.010 0.000 1.247 126 L HN 0.109 nan 8.230 nan 0.000 0.421 127 T N -1.394 113.165 114.554 0.008 0.000 2.795 127 T HA 0.026 4.381 4.350 0.008 0.000 0.314 127 T C 1.028 175.732 174.700 0.008 0.000 1.069 127 T CA -0.450 61.654 62.100 0.008 0.000 1.071 127 T CB 1.170 70.042 68.868 0.008 0.000 0.988 127 T HN 0.516 nan 8.240 nan 0.000 0.543 128 K N 0.542 120.946 120.400 0.007 0.000 2.063 128 K HA -0.127 4.197 4.320 0.008 0.000 0.208 128 K C 1.864 178.469 176.600 0.008 0.000 1.048 128 K CA 1.815 58.107 56.287 0.007 0.000 0.928 128 K CB -0.599 31.905 32.500 0.006 0.000 0.713 128 K HN 0.662 nan 8.250 nan 0.000 0.442 129 D N 0.105 120.510 120.400 0.008 0.000 2.117 129 D HA -0.133 4.512 4.640 0.008 0.000 0.197 129 D C 1.693 178.000 176.300 0.011 0.000 0.987 129 D CA 1.148 55.153 54.000 0.009 0.000 0.829 129 D CB -0.063 40.742 40.800 0.009 0.000 0.961 129 D HN 0.348 nan 8.370 nan 0.000 0.460 130 E N 0.286 120.493 120.200 0.012 0.000 2.077 130 E HA -0.191 4.164 4.350 0.008 0.000 0.193 130 E C 2.175 178.784 176.600 0.014 0.000 0.989 130 E CA 0.801 57.210 56.400 0.014 0.000 0.800 130 E CB -0.042 29.667 29.700 0.014 0.000 0.746 130 E HN 0.385 nan 8.360 nan 0.000 0.452 131 Q N 0.618 120.425 119.800 0.012 0.000 2.084 131 Q HA -0.173 4.172 4.340 0.008 0.000 0.202 131 Q C 2.058 178.064 176.000 0.011 0.000 0.978 131 Q CA 1.270 57.080 55.803 0.011 0.000 0.844 131 Q CB -0.038 28.706 28.738 0.010 0.000 0.898 131 Q HN 0.150 nan 8.270 nan 0.000 0.426 132 K N 0.537 120.943 120.400 0.010 0.000 2.057 132 K HA -0.176 4.149 4.320 0.008 0.000 0.206 132 K C 2.169 178.774 176.600 0.009 0.000 1.050 132 K CA 1.297 57.589 56.287 0.009 0.000 0.935 132 K CB -0.033 32.471 32.500 0.008 0.000 0.715 132 K HN 0.227 nan 8.250 nan 0.000 0.439 133 Q N 0.638 120.444 119.800 0.011 0.000 2.050 133 Q HA -0.122 4.222 4.340 0.008 0.000 0.202 133 Q C 1.044 177.052 176.000 0.013 0.000 0.980 133 Q CA 0.649 56.460 55.803 0.012 0.000 0.840 133 Q CB -0.190 28.558 28.738 0.016 0.000 0.898 133 Q HN 0.133 nan 8.270 nan 0.000 0.424 137 I N 2.722 123.290 120.570 -0.002 0.000 2.286 137 I HA -0.045 4.129 4.170 0.008 0.000 0.245 137 I C 2.098 178.206 176.117 -0.015 0.000 1.104 137 I CA 1.219 62.513 61.300 -0.010 0.000 1.397 137 I CB -0.239 37.759 38.000 -0.004 0.000 1.072 137 I HN 0.328 nan 8.210 nan 0.000 0.417 138 L N 0.355 121.574 121.223 -0.007 0.000 2.083 138 L HA -0.216 4.129 4.340 0.008 0.000 0.209 138 L C 2.511 179.375 176.870 -0.011 0.000 1.083 138 L CA 1.378 56.213 54.840 -0.008 0.000 0.752 138 L CB -0.429 41.630 42.059 0.000 0.000 0.899 138 L HN 0.239 nan 8.230 nan 0.000 0.433 139 I N -0.142 120.424 120.570 -0.008 0.000 2.179 139 I HA -0.326 3.849 4.170 0.008 0.000 0.242 139 I C 2.580 178.689 176.117 -0.013 0.000 1.088 139 I CA 1.498 62.793 61.300 -0.008 0.000 1.357 139 I CB -0.254 37.743 38.000 -0.005 0.000 1.051 139 I HN 0.210 nan 8.210 nan 0.000 0.409 140 K N 0.227 120.617 120.400 -0.016 0.000 2.057 140 K HA -0.145 4.180 4.320 0.008 0.000 0.207 140 K C 2.060 178.643 176.600 -0.029 0.000 1.049 140 K CA 1.337 57.611 56.287 -0.021 0.000 0.931 140 K CB -0.222 32.264 32.500 -0.023 0.000 0.714 140 K HN 0.148 nan 8.250 nan 0.000 0.440 141 V N 1.717 121.609 119.914 -0.036 0.000 2.295 141 V HA -0.264 3.861 4.120 0.008 0.000 0.246 141 V C 2.050 178.125 176.094 -0.031 0.000 1.049 141 V CA 2.061 64.334 62.300 -0.045 0.000 1.024 141 V CB -0.644 31.145 31.823 -0.056 0.000 0.648 141 V HN 0.393 nan 8.190 nan 0.000 0.447 142 N N 0.255 118.942 118.700 -0.023 0.000 2.166 142 N HA -0.221 4.524 4.740 0.008 0.000 0.186 142 N C 1.971 177.471 175.510 -0.016 0.000 1.019 142 N CA 1.616 54.656 53.050 -0.017 0.000 0.856 142 N CB -0.265 38.215 38.487 -0.012 0.000 0.993 142 N HN 0.369 nan 8.380 nan 0.000 0.426 143 R N 0.315 120.805 120.500 -0.016 0.000 2.115 143 R HA -0.018 4.327 4.340 0.008 0.000 0.230 143 R C 0.762 177.053 176.300 -0.016 0.000 1.111 143 R CA 0.928 57.020 56.100 -0.014 0.000 0.976 143 R CB -0.251 30.041 30.300 -0.013 0.000 0.870 143 R HN 0.369 nan 8.270 nan 0.000 0.445 144 S N 0.000 115.688 115.700 -0.020 0.000 2.498 144 S HA 0.000 4.475 4.470 0.008 0.000 0.327 144 S CA 0.000 58.187 58.200 -0.021 0.000 1.107 144 S CB 0.000 63.183 63.200 -0.029 0.000 0.593 144 S HN 0.000 nan 8.310 nan 0.000 0.517