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 1r71_1_A DATA FIRST_RESID 139 DATA SEQUENCE EADQVIENLQ RNELTPREIA DFIGRELAKG KKKGDIAKEI GKSPAFITQH DATA SEQUENCE VTLLDLPEKI ADAFNTGRVR DVTVVNELVT AFKKRPEEVE AWLDDDTQEI DATA SEQUENCE TRGTVKLLRE FLDE 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 139 E HA 0.000 nan 4.350 nan 0.000 0.291 139 E C 0.000 176.637 176.600 0.062 0.000 1.382 139 E CA 0.000 56.423 56.400 0.039 0.000 0.976 139 E CB 0.000 29.725 29.700 0.041 0.000 0.812 140 A N 3.766 126.646 122.820 0.099 0.000 2.988 140 A HA 0.269 4.589 4.320 0.000 0.000 0.288 140 A C 0.231 177.827 177.584 0.020 0.000 1.385 140 A CA 0.011 52.115 52.037 0.112 0.000 1.001 140 A CB -0.330 18.880 19.000 0.351 0.000 1.071 140 A HN 0.604 nan 8.150 nan 0.000 0.608 141 D N -0.318 120.086 120.400 0.007 0.000 2.103 141 D HA -0.142 4.498 4.640 0.000 0.000 0.199 141 D C 1.832 178.098 176.300 -0.056 0.000 0.978 141 D CA 1.094 55.083 54.000 -0.020 0.000 0.829 141 D CB 0.041 40.838 40.800 -0.006 0.000 0.981 141 D HN 0.288 nan 8.370 nan 0.000 0.464 142 Q N 0.514 120.287 119.800 -0.046 0.000 2.135 142 Q HA -0.102 4.238 4.340 0.000 0.000 0.204 142 Q C 2.448 178.385 176.000 -0.105 0.000 0.981 142 Q CA 0.645 56.414 55.803 -0.058 0.000 0.856 142 Q CB -0.638 28.079 28.738 -0.035 0.000 0.902 142 Q HN 0.283 nan 8.270 nan 0.000 0.425 143 V N 0.894 120.717 119.914 -0.152 0.000 2.261 143 V HA -0.236 3.885 4.120 0.000 0.000 0.246 143 V C 2.342 178.199 176.094 -0.396 0.000 1.047 143 V CA 1.558 63.676 62.300 -0.303 0.000 1.015 143 V CB -0.580 30.952 31.823 -0.486 0.000 0.642 143 V HN 0.229 nan 8.190 nan 0.000 0.446 144 I N -0.177 120.172 120.570 -0.367 0.000 2.226 144 I HA -0.225 3.945 4.170 0.000 0.000 0.245 144 I C 2.568 178.586 176.117 -0.164 0.000 1.100 144 I CA 1.561 62.696 61.300 -0.274 0.000 1.374 144 I CB -0.367 37.547 38.000 -0.142 0.000 1.057 144 I HN 0.380 nan 8.210 nan 0.000 0.413 145 E N 0.858 120.985 120.200 -0.122 0.000 2.023 145 E HA -0.248 4.102 4.350 0.000 0.000 0.196 145 E C 1.902 178.452 176.600 -0.083 0.000 1.003 145 E CA 1.759 58.109 56.400 -0.083 0.000 0.809 145 E CB -0.314 29.349 29.700 -0.061 0.000 0.755 145 E HN 0.504 nan 8.360 nan 0.000 0.449 146 N N 0.774 119.420 118.700 -0.091 0.000 2.091 146 N HA -0.205 4.535 4.740 0.000 0.000 0.193 146 N C 1.880 177.348 175.510 -0.071 0.000 1.021 146 N CA 0.922 53.928 53.050 -0.073 0.000 0.862 146 N CB -0.132 38.309 38.487 -0.077 0.000 1.018 146 N HN 0.097 nan 8.380 nan 0.000 0.429 147 L N 1.339 122.498 121.223 -0.107 0.000 1.994 147 L HA -0.198 4.142 4.340 0.000 0.000 0.208 147 L C 1.711 178.542 176.870 -0.066 0.000 1.071 147 L CA 1.883 56.671 54.840 -0.085 0.000 0.745 147 L CB -0.820 41.158 42.059 -0.135 0.000 0.892 147 L HN 0.330 nan 8.230 nan 0.000 0.431 148 Q N -0.453 119.299 119.800 -0.081 0.000 2.364 148 Q HA -0.156 4.184 4.340 0.000 0.000 0.207 148 Q C 1.817 177.791 176.000 -0.043 0.000 0.970 148 Q CA 0.963 56.725 55.803 -0.067 0.000 0.888 148 Q CB 0.097 28.793 28.738 -0.069 0.000 0.951 148 Q HN 0.439 nan 8.270 nan 0.000 0.469 149 R N 0.510 120.987 120.500 -0.038 0.000 2.320 149 R HA 0.051 4.392 4.340 0.000 0.000 0.211 149 R C -0.235 176.058 176.300 -0.011 0.000 0.931 149 R CA -0.061 56.025 56.100 -0.023 0.000 1.071 149 R CB 0.301 30.587 30.300 -0.024 0.000 1.025 149 R HN 0.231 nan 8.270 nan 0.000 0.495 150 N N 1.297 119.993 118.700 -0.006 0.000 2.710 150 N HA -0.219 4.521 4.740 0.000 0.000 0.249 150 N C -0.680 174.841 175.510 0.018 0.000 1.059 150 N CA 1.188 54.248 53.050 0.017 0.000 0.720 150 N CB -0.944 37.559 38.487 0.027 0.000 0.983 150 N HN 0.542 nan 8.380 nan 0.000 0.544 151 E N -0.489 119.714 120.200 0.005 0.000 2.419 151 E HA 0.147 4.497 4.350 0.000 0.000 0.190 151 E C -0.248 176.358 176.600 0.011 0.000 1.040 151 E CA -0.076 56.327 56.400 0.005 0.000 0.900 151 E CB 0.364 30.060 29.700 -0.006 0.000 1.054 151 E HN 0.113 nan 8.360 nan 0.000 0.462 152 L N 0.831 122.069 121.223 0.026 0.000 2.381 152 L HA 0.257 4.597 4.340 0.000 0.000 0.268 152 L C 0.475 177.385 176.870 0.066 0.000 0.997 152 L CA -0.743 54.119 54.840 0.036 0.000 0.818 152 L CB 1.757 43.830 42.059 0.023 0.000 1.310 152 L HN -0.030 nan 8.230 nan 0.000 0.416 153 T N -0.014 114.581 114.554 0.069 0.000 2.788 153 T HA 0.352 4.702 4.350 0.000 0.000 0.287 153 T C -1.981 172.803 174.700 0.139 0.000 1.007 153 T CA -1.363 60.792 62.100 0.091 0.000 1.005 153 T CB 0.770 69.680 68.868 0.070 0.000 1.012 153 T HN 0.450 nan 8.240 nan 0.000 0.530 154 P HA -0.041 nan 4.420 nan 0.000 0.217 154 P C 1.632 179.076 177.300 0.240 0.000 1.150 154 P CA 0.689 63.934 63.100 0.241 0.000 0.832 154 P CB 0.054 31.866 31.700 0.186 0.000 0.787 155 R N 0.645 121.265 120.500 0.201 0.000 2.090 155 R HA -0.059 4.281 4.340 0.000 0.000 0.228 155 R C 2.045 178.430 176.300 0.141 0.000 1.110 155 R CA 1.564 57.768 56.100 0.174 0.000 0.973 155 R CB -1.204 29.196 30.300 0.167 0.000 0.869 155 R HN 0.169 nan 8.270 nan 0.000 0.440 156 E N -0.298 119.976 120.200 0.124 0.000 2.077 156 E HA -0.166 4.184 4.350 0.000 0.000 0.193 156 E C 1.943 178.632 176.600 0.149 0.000 0.989 156 E CA 1.574 58.041 56.400 0.112 0.000 0.800 156 E CB -0.145 29.603 29.700 0.080 0.000 0.746 156 E HN 0.336 nan 8.360 nan 0.000 0.452 157 I N 0.940 121.601 120.570 0.151 0.000 2.202 157 I HA -0.257 3.913 4.170 0.000 0.000 0.242 157 I C 2.564 178.796 176.117 0.191 0.000 1.091 157 I CA 0.942 62.337 61.300 0.159 0.000 1.368 157 I CB -0.317 37.706 38.000 0.040 0.000 1.058 157 I HN 0.069 nan 8.210 nan 0.000 0.410 158 A N 0.562 123.493 122.820 0.186 0.000 1.917 158 A HA -0.277 4.043 4.320 0.000 0.000 0.219 158 A C 1.939 179.593 177.584 0.116 0.000 1.182 158 A CA 2.324 54.450 52.037 0.149 0.000 0.633 158 A CB -0.665 18.407 19.000 0.121 0.000 0.819 158 A HN 0.384 nan 8.150 nan 0.000 0.448 159 D N -1.271 119.207 120.400 0.130 0.000 2.117 159 D HA -0.108 4.532 4.640 0.000 0.000 0.198 159 D C 1.616 177.988 176.300 0.120 0.000 0.982 159 D CA 1.217 55.281 54.000 0.105 0.000 0.828 159 D CB -0.514 40.349 40.800 0.105 0.000 0.967 159 D HN 0.463 nan 8.370 nan 0.000 0.464 160 F N 1.773 121.745 119.950 0.036 0.000 2.065 160 F HA -0.190 4.337 4.527 0.000 0.000 0.298 160 F C 2.166 177.985 175.800 0.032 0.000 1.112 160 F CA 1.219 59.238 58.000 0.031 0.000 1.212 160 F CB -0.528 38.491 39.000 0.032 0.000 0.975 160 F HN -0.133 nan 8.300 nan 0.000 0.476 161 I N 0.374 120.889 120.570 -0.093 0.000 2.208 161 I HA -0.289 3.882 4.170 0.000 0.000 0.245 161 I C 2.775 178.785 176.117 -0.178 0.000 1.097 161 I CA 1.536 62.720 61.300 -0.193 0.000 1.363 161 I CB -1.383 36.624 38.000 0.011 0.000 1.051 161 I HN 0.350 nan 8.210 nan 0.000 0.413 162 G N 0.612 109.362 108.800 -0.083 0.000 2.440 162 G HA2 -0.230 3.730 3.960 0.000 0.000 0.218 162 G HA3 -0.230 3.730 3.960 0.000 0.000 0.218 162 G C 1.807 176.652 174.900 -0.091 0.000 1.154 162 G CA 0.476 45.539 45.100 -0.061 0.000 0.767 162 G HN 0.308 nan 8.290 nan 0.000 0.552 163 R N 0.134 120.563 120.500 -0.119 0.000 2.092 163 R HA -0.021 4.319 4.340 0.000 0.000 0.231 163 R C 2.466 178.661 176.300 -0.174 0.000 1.119 163 R CA 1.121 57.151 56.100 -0.116 0.000 0.970 163 R CB -0.190 30.065 30.300 -0.075 0.000 0.864 163 R HN 0.318 nan 8.270 nan 0.000 0.440 164 E N 1.024 121.034 120.200 -0.317 0.000 2.077 164 E HA -0.154 4.196 4.350 0.000 0.000 0.193 164 E C 2.196 178.706 176.600 -0.150 0.000 0.989 164 E CA 0.922 57.154 56.400 -0.279 0.000 0.800 164 E CB -0.187 29.255 29.700 -0.429 0.000 0.746 164 E HN 0.345 nan 8.360 nan 0.000 0.452 165 L N 0.597 121.743 121.223 -0.129 0.000 2.042 165 L HA -0.176 4.164 4.340 0.000 0.000 0.210 165 L C 2.521 179.358 176.870 -0.056 0.000 1.076 165 L CA 1.276 56.072 54.840 -0.074 0.000 0.749 165 L CB -0.558 41.467 42.059 -0.057 0.000 0.893 165 L HN 0.066 nan 8.230 nan 0.000 0.432 166 A N -0.525 122.260 122.820 -0.058 0.000 2.121 166 A HA -0.159 4.161 4.320 0.000 0.000 0.218 166 A C 2.190 179.753 177.584 -0.035 0.000 1.154 166 A CA 1.247 53.261 52.037 -0.039 0.000 0.679 166 A CB -0.273 18.707 19.000 -0.033 0.000 0.795 166 A HN 0.328 nan 8.150 nan 0.000 0.458 167 K N -1.736 118.636 120.400 -0.046 0.000 2.426 167 K HA 0.180 4.500 4.320 0.000 0.000 0.193 167 K C 1.087 177.670 176.600 -0.029 0.000 1.028 167 K CA 0.565 56.831 56.287 -0.035 0.000 1.047 167 K CB 0.094 32.569 32.500 -0.041 0.000 0.821 167 K HN 0.632 nan 8.250 nan 0.000 0.513 168 G N 1.897 110.678 108.800 -0.031 0.000 2.179 168 G HA2 -0.215 3.745 3.960 0.000 0.000 0.220 168 G HA3 -0.215 3.745 3.960 0.000 0.000 0.220 168 G C -0.215 174.670 174.900 -0.025 0.000 0.990 168 G CA -0.392 44.694 45.100 -0.023 0.000 0.646 168 G HN 0.156 nan 8.290 nan 0.000 0.517 169 K N 0.717 121.096 120.400 -0.035 0.000 2.295 169 K HA 0.391 4.711 4.320 0.000 0.000 0.270 169 K C 0.190 176.773 176.600 -0.028 0.000 1.011 169 K CA -0.150 56.118 56.287 -0.032 0.000 0.953 169 K CB 0.627 33.099 32.500 -0.046 0.000 0.956 169 K HN -0.043 nan 8.250 nan 0.000 0.477 170 K N 2.437 122.827 120.400 -0.016 0.000 2.144 170 K HA 0.107 4.428 4.320 0.000 0.000 0.270 170 K C 0.903 177.500 176.600 -0.005 0.000 1.005 170 K CA -0.150 56.132 56.287 -0.009 0.000 0.932 170 K CB 0.956 33.455 32.500 -0.003 0.000 1.021 170 K HN 0.442 nan 8.250 nan 0.000 0.462 171 K N 0.847 121.248 120.400 0.001 0.000 2.107 171 K HA -0.219 4.101 4.320 0.000 0.000 0.211 171 K C 1.839 178.454 176.600 0.026 0.000 1.049 171 K CA 2.086 58.382 56.287 0.016 0.000 0.927 171 K CB -0.188 32.325 32.500 0.022 0.000 0.714 171 K HN 0.829 nan 8.250 nan 0.000 0.452 172 G N 0.911 109.722 108.800 0.019 0.000 2.403 172 G HA2 -0.200 3.760 3.960 0.000 0.000 0.216 172 G HA3 -0.200 3.760 3.960 0.000 0.000 0.216 172 G C 0.961 175.871 174.900 0.017 0.000 1.154 172 G CA 0.717 45.829 45.100 0.021 0.000 0.784 172 G HN 0.184 nan 8.290 nan 0.000 0.538 173 D N 0.496 120.903 120.400 0.011 0.000 2.234 173 D HA 0.011 4.652 4.640 0.000 0.000 0.205 173 D C 2.480 178.790 176.300 0.017 0.000 0.962 173 D CA 0.190 54.196 54.000 0.010 0.000 0.855 173 D CB 0.069 40.872 40.800 0.005 0.000 0.951 173 D HN 0.364 nan 8.370 nan 0.000 0.500 174 I N 1.313 121.894 120.570 0.018 0.000 2.252 174 I HA -0.218 3.952 4.170 0.000 0.000 0.245 174 I C 2.520 178.673 176.117 0.060 0.000 1.102 174 I CA 0.856 62.178 61.300 0.036 0.000 1.385 174 I CB -0.229 37.775 38.000 0.008 0.000 1.064 174 I HN -0.093 nan 8.210 nan 0.000 0.414 175 A N 1.054 123.903 122.820 0.048 0.000 1.892 175 A HA -0.269 4.051 4.320 0.000 0.000 0.218 175 A C 2.330 179.907 177.584 -0.012 0.000 1.188 175 A CA 1.969 54.020 52.037 0.023 0.000 0.631 175 A CB -0.510 18.510 19.000 0.033 0.000 0.822 175 A HN 0.362 nan 8.150 nan 0.000 0.447 176 K N -0.431 119.970 120.400 0.001 0.000 2.103 176 K HA -0.132 4.188 4.320 0.000 0.000 0.204 176 K C 2.009 178.606 176.600 -0.004 0.000 1.052 176 K CA 1.347 57.629 56.287 -0.008 0.000 0.945 176 K CB -0.159 32.340 32.500 -0.002 0.000 0.722 176 K HN 0.860 nan 8.250 nan 0.000 0.443 177 E N 1.558 121.770 120.200 0.020 0.000 2.338 177 E HA -0.158 4.192 4.350 0.000 0.000 0.197 177 E C 1.649 178.265 176.600 0.026 0.000 1.007 177 E CA 1.022 57.442 56.400 0.034 0.000 0.849 177 E CB -0.309 29.432 29.700 0.069 0.000 0.774 177 E HN 0.538 nan 8.360 nan 0.000 0.506 178 I N -3.938 116.638 120.570 0.010 0.000 4.018 178 I HA 0.507 4.678 4.170 0.000 0.000 0.337 178 I C 1.197 177.242 176.117 -0.120 0.000 1.327 178 I CA 0.092 61.367 61.300 -0.043 0.000 1.100 178 I CB 0.815 38.808 38.000 -0.011 0.000 1.025 178 I HN 0.091 nan 8.210 nan 0.000 0.396 179 G N 1.857 110.594 108.800 -0.106 0.000 2.160 179 G HA2 -0.197 3.763 3.960 0.000 0.000 0.244 179 G HA3 -0.197 3.763 3.960 0.000 0.000 0.244 179 G C -0.048 174.738 174.900 -0.191 0.000 1.022 179 G CA 0.086 45.113 45.100 -0.122 0.000 0.741 179 G HN 0.376 nan 8.290 nan 0.000 0.508 180 K N -0.136 120.113 120.400 -0.251 0.000 2.346 180 K HA 0.753 5.073 4.320 0.000 0.000 0.238 180 K C 0.731 177.237 176.600 -0.156 0.000 1.039 180 K CA -0.040 56.035 56.287 -0.354 0.000 0.861 180 K CB 1.328 33.263 32.500 -0.942 0.000 1.278 180 K HN 0.563 nan 8.250 nan 0.000 0.460 181 S N -0.122 115.533 115.700 -0.075 0.000 2.617 181 S HA 0.241 4.711 4.470 0.000 0.000 0.269 181 S C -1.884 172.774 174.600 0.098 0.000 1.292 181 S CA -0.853 57.365 58.200 0.031 0.000 1.010 181 S CB 1.040 64.282 63.200 0.069 0.000 0.944 181 S HN 0.215 nan 8.310 nan 0.000 0.536 182 P HA -0.032 nan 4.420 nan 0.000 0.216 182 P C 1.551 178.926 177.300 0.124 0.000 1.150 182 P CA 1.822 64.977 63.100 0.091 0.000 0.837 182 P CB -0.240 31.493 31.700 0.056 0.000 0.786 183 A N -1.157 121.736 122.820 0.122 0.000 1.972 183 A HA -0.196 4.124 4.320 0.000 0.000 0.219 183 A C 2.087 179.784 177.584 0.188 0.000 1.169 183 A CA 1.256 53.366 52.037 0.121 0.000 0.635 183 A CB -1.860 17.197 19.000 0.095 0.000 0.810 183 A HN 0.222 nan 8.150 nan 0.000 0.446 184 F N 0.498 120.495 119.950 0.080 0.000 2.186 184 F HA -0.149 4.378 4.527 0.000 0.000 0.299 184 F C 1.865 177.783 175.800 0.198 0.000 1.090 184 F CA 1.368 59.457 58.000 0.148 0.000 1.307 184 F CB 0.030 39.082 39.000 0.085 0.000 1.019 184 F HN 0.128 nan 8.300 nan 0.000 0.489 185 I N 0.493 121.297 120.570 0.389 0.000 2.202 185 I HA -0.238 3.932 4.170 0.000 0.000 0.242 185 I C 2.331 178.522 176.117 0.124 0.000 1.091 185 I CA 1.667 63.112 61.300 0.242 0.000 1.368 185 I CB -1.836 36.272 38.000 0.179 0.000 1.058 185 I HN 0.172 nan 8.210 nan 0.000 0.410 186 T N 0.738 115.347 114.554 0.092 0.000 2.684 186 T HA -0.226 4.124 4.350 0.000 0.000 0.267 186 T C 1.889 176.581 174.700 -0.012 0.000 1.036 186 T CA 1.293 63.413 62.100 0.034 0.000 1.148 186 T CB -0.301 68.582 68.868 0.026 0.000 0.863 186 T HN 0.379 nan 8.240 nan 0.000 0.436 187 Q N -0.178 119.603 119.800 -0.030 0.000 2.135 187 Q HA -0.173 4.167 4.340 0.000 0.000 0.204 187 Q C 2.165 177.983 176.000 -0.305 0.000 0.981 187 Q CA 1.625 57.327 55.803 -0.169 0.000 0.856 187 Q CB -0.186 28.423 28.738 -0.215 0.000 0.902 187 Q HN 0.702 nan 8.270 nan 0.000 0.425 188 H N -1.234 117.700 119.070 -0.228 0.000 2.431 188 H HA 0.006 4.563 4.556 0.000 0.000 0.295 188 H C 2.065 177.322 175.328 -0.119 0.000 1.038 188 H CA 0.697 56.617 56.048 -0.213 0.000 1.360 188 H CB 0.164 29.758 29.762 -0.279 0.000 1.433 188 H HN -0.055 nan 8.280 nan 0.000 0.536 189 V N 0.371 120.303 119.914 0.030 0.000 2.392 189 V HA -0.288 3.833 4.120 0.000 0.000 0.249 189 V C 2.130 178.202 176.094 -0.036 0.000 1.059 189 V CA 2.320 64.622 62.300 0.004 0.000 1.051 189 V CB -0.701 31.127 31.823 0.008 0.000 0.658 189 V HN 0.527 nan 8.190 nan 0.000 0.455 190 T N 0.380 114.891 114.554 -0.071 0.000 2.778 190 T HA -0.191 4.159 4.350 0.000 0.000 0.269 190 T C 1.708 176.331 174.700 -0.128 0.000 1.050 190 T CA 1.284 63.324 62.100 -0.101 0.000 1.137 190 T CB -0.308 68.477 68.868 -0.138 0.000 0.860 190 T HN 0.167 nan 8.240 nan 0.000 0.468 191 L N 0.336 121.469 121.223 -0.150 0.000 2.376 191 L HA 0.119 4.459 4.340 0.000 0.000 0.219 191 L C 1.860 178.695 176.870 -0.058 0.000 1.133 191 L CA 0.889 55.631 54.840 -0.163 0.000 0.816 191 L CB -0.910 41.051 42.059 -0.164 0.000 0.933 191 L HN 0.228 nan 8.230 nan 0.000 0.449 192 L N -1.059 120.142 121.223 -0.035 0.000 2.240 192 L HA -0.002 4.339 4.340 0.000 0.000 0.211 192 L C 0.564 177.426 176.870 -0.013 0.000 1.106 192 L CA 1.101 55.937 54.840 -0.007 0.000 0.793 192 L CB -0.412 41.646 42.059 -0.002 0.000 0.927 192 L HN 0.215 nan 8.230 nan 0.000 0.446 193 D N -0.527 119.854 120.400 -0.031 0.000 2.849 193 D HA 0.180 4.821 4.640 0.000 0.000 0.314 193 D C -0.836 175.432 176.300 -0.053 0.000 1.210 193 D CA -0.282 53.701 54.000 -0.028 0.000 0.756 193 D CB 0.204 40.994 40.800 -0.017 0.000 1.222 193 D HN -0.270 nan 8.370 nan 0.000 0.521 194 L N 1.806 122.987 121.223 -0.070 0.000 2.371 194 L HA 0.484 4.824 4.340 0.000 0.000 0.272 194 L C -1.669 175.115 176.870 -0.142 0.000 1.124 194 L CA -1.932 52.835 54.840 -0.121 0.000 0.816 194 L CB 0.178 42.168 42.059 -0.116 0.000 1.129 194 L HN 0.194 nan 8.230 nan 0.000 0.448 195 P HA -0.001 nan 4.420 nan 0.000 0.265 195 P C 0.722 177.878 177.300 -0.240 0.000 1.187 195 P CA -0.028 62.861 63.100 -0.352 0.000 0.766 195 P CB 0.504 31.577 31.700 -1.046 0.000 0.820 196 E N 3.092 123.216 120.200 -0.126 0.000 2.070 196 E HA -0.298 4.052 4.350 0.000 0.000 0.197 196 E C 1.392 177.959 176.600 -0.056 0.000 1.004 196 E CA 1.420 57.786 56.400 -0.058 0.000 0.805 196 E CB -0.021 29.673 29.700 -0.011 0.000 0.744 196 E HN 0.295 nan 8.360 nan 0.000 0.451 197 K N 0.093 120.450 120.400 -0.071 0.000 2.097 197 K HA -0.117 4.204 4.320 0.000 0.000 0.206 197 K C 2.243 178.823 176.600 -0.033 0.000 1.049 197 K CA 1.293 57.562 56.287 -0.029 0.000 0.933 197 K CB -0.133 32.375 32.500 0.013 0.000 0.717 197 K HN 0.318 nan 8.250 nan 0.000 0.442 198 I N 0.516 121.023 120.570 -0.106 0.000 2.353 198 I HA -0.201 3.969 4.170 0.000 0.000 0.248 198 I C 2.387 178.502 176.117 -0.003 0.000 1.119 198 I CA 0.738 61.997 61.300 -0.069 0.000 1.417 198 I CB -0.249 37.649 38.000 -0.170 0.000 1.078 198 I HN 0.067 nan 8.210 nan 0.000 0.421 199 A N 0.566 123.375 122.820 -0.018 0.000 1.930 199 A HA -0.205 4.115 4.320 0.000 0.000 0.217 199 A C 1.914 179.551 177.584 0.088 0.000 1.175 199 A CA 1.847 53.919 52.037 0.060 0.000 0.627 199 A CB -0.447 18.567 19.000 0.023 0.000 0.815 199 A HN 0.311 nan 8.150 nan 0.000 0.443 200 D N 0.109 120.533 120.400 0.040 0.000 2.123 200 D HA 0.010 4.650 4.640 0.000 0.000 0.200 200 D C 2.234 178.558 176.300 0.040 0.000 0.976 200 D CA 1.388 55.406 54.000 0.030 0.000 0.831 200 D CB -0.464 40.344 40.800 0.014 0.000 0.974 200 D HN 0.401 nan 8.370 nan 0.000 0.469 201 A N 0.446 123.300 122.820 0.058 0.000 1.940 201 A HA -0.189 4.131 4.320 0.000 0.000 0.219 201 A C 2.059 179.713 177.584 0.117 0.000 1.176 201 A CA 1.029 53.108 52.037 0.070 0.000 0.631 201 A CB -0.873 18.175 19.000 0.080 0.000 0.814 201 A HN 0.242 nan 8.150 nan 0.000 0.446 202 F N 1.360 121.297 119.950 -0.022 0.000 2.163 202 F HA -0.081 4.447 4.527 0.000 0.000 0.297 202 F C 1.866 177.653 175.800 -0.021 0.000 1.094 202 F CA 1.660 59.646 58.000 -0.024 0.000 1.290 202 F CB -0.303 38.675 39.000 -0.036 0.000 1.017 202 F HN 0.195 nan 8.300 nan 0.000 0.483 203 N N -0.149 118.506 118.700 -0.075 0.000 2.381 203 N HA -0.119 4.621 4.740 0.000 0.000 0.182 203 N C 1.712 177.135 175.510 -0.145 0.000 1.025 203 N CA 1.755 54.702 53.050 -0.172 0.000 0.888 203 N CB -0.805 37.648 38.487 -0.055 0.000 0.965 203 N HN 0.480 nan 8.380 nan 0.000 0.438 204 T N -3.831 110.671 114.554 -0.086 0.000 3.107 204 T HA 0.304 4.654 4.350 0.000 0.000 0.249 204 T C 1.364 176.017 174.700 -0.079 0.000 1.096 204 T CA 0.513 62.571 62.100 -0.070 0.000 1.012 204 T CB 0.265 69.111 68.868 -0.037 0.000 0.977 204 T HN 0.241 nan 8.240 nan 0.000 0.527 205 G N 1.974 110.709 108.800 -0.108 0.000 2.159 205 G HA2 -0.341 3.620 3.960 0.000 0.000 0.256 205 G HA3 -0.341 3.620 3.960 0.000 0.000 0.256 205 G C 0.829 175.711 174.900 -0.029 0.000 0.977 205 G CA 0.430 45.476 45.100 -0.090 0.000 0.652 205 G HN 0.600 nan 8.290 nan 0.000 0.531 206 R N -0.385 120.108 120.500 -0.010 0.000 2.115 206 R HA 0.212 4.552 4.340 0.000 0.000 0.230 206 R C 0.519 176.846 176.300 0.045 0.000 1.111 206 R CA 1.656 57.761 56.100 0.009 0.000 0.976 206 R CB 0.003 30.306 30.300 0.005 0.000 0.870 206 R HN 0.346 nan 8.270 nan 0.000 0.445 207 V N 1.290 121.259 119.914 0.091 0.000 2.487 207 V HA 0.311 4.431 4.120 0.000 0.000 0.298 207 V C 0.135 176.352 176.094 0.204 0.000 1.028 207 V CA -0.651 61.735 62.300 0.143 0.000 0.860 207 V CB 1.760 33.686 31.823 0.171 0.000 0.991 207 V HN 0.296 nan 8.190 nan 0.000 0.427 208 R N 1.284 121.878 120.500 0.157 0.000 2.509 208 R HA 0.236 4.576 4.340 0.000 0.000 0.297 208 R C -0.020 176.388 176.300 0.180 0.000 0.951 208 R CA -0.460 55.749 56.100 0.180 0.000 1.103 208 R CB 0.681 31.023 30.300 0.070 0.000 1.283 208 R HN 0.629 nan 8.270 nan 0.000 0.534 209 D N 1.408 121.879 120.400 0.119 0.000 2.339 209 D HA 0.055 4.695 4.640 0.000 0.000 0.241 209 D C 1.203 177.500 176.300 -0.004 0.000 1.183 209 D CA -0.087 53.947 54.000 0.057 0.000 0.859 209 D CB 1.678 42.504 40.800 0.043 0.000 1.067 209 D HN -0.221 nan 8.370 nan 0.000 0.484 210 V N 3.755 123.636 119.914 -0.054 0.000 2.392 210 V HA -0.243 3.877 4.120 0.000 0.000 0.249 210 V C 2.380 178.362 176.094 -0.186 0.000 1.059 210 V CA 1.934 64.112 62.300 -0.204 0.000 1.051 210 V CB -0.511 31.148 31.823 -0.274 0.000 0.658 210 V HN 0.619 nan 8.190 nan 0.000 0.455 211 T N -0.186 114.304 114.554 -0.107 0.000 2.708 211 T HA -0.156 4.194 4.350 0.000 0.000 0.266 211 T C 1.953 176.610 174.700 -0.070 0.000 1.037 211 T CA 1.651 63.703 62.100 -0.081 0.000 1.146 211 T CB -0.200 68.646 68.868 -0.037 0.000 0.865 211 T HN 0.296 nan 8.240 nan 0.000 0.435 212 V N 1.365 121.252 119.914 -0.045 0.000 2.343 212 V HA -0.157 3.963 4.120 0.000 0.000 0.247 212 V C 2.655 178.717 176.094 -0.053 0.000 1.051 212 V CA 1.240 63.525 62.300 -0.026 0.000 1.036 212 V CB -0.757 31.078 31.823 0.020 0.000 0.654 212 V HN 0.312 nan 8.190 nan 0.000 0.451 213 V N 0.604 120.455 119.914 -0.105 0.000 2.282 213 V HA -0.320 3.800 4.120 0.000 0.000 0.249 213 V C 2.301 178.302 176.094 -0.155 0.000 1.057 213 V CA 2.408 64.605 62.300 -0.171 0.000 1.032 213 V CB -0.871 30.731 31.823 -0.367 0.000 0.645 213 V HN 0.619 nan 8.190 nan 0.000 0.447 214 N N -0.191 118.415 118.700 -0.156 0.000 2.120 214 N HA -0.198 4.542 4.740 0.000 0.000 0.188 214 N C 1.858 177.323 175.510 -0.075 0.000 1.024 214 N CA 1.673 54.652 53.050 -0.118 0.000 0.852 214 N CB -0.142 38.275 38.487 -0.117 0.000 1.003 214 N HN 0.638 nan 8.380 nan 0.000 0.424 215 E N 0.824 120.985 120.200 -0.066 0.000 2.106 215 E HA -0.082 4.269 4.350 0.000 0.000 0.192 215 E C 2.139 178.708 176.600 -0.052 0.000 0.984 215 E CA 0.568 56.936 56.400 -0.054 0.000 0.806 215 E CB -0.022 29.645 29.700 -0.055 0.000 0.750 215 E HN 0.303 nan 8.360 nan 0.000 0.458 216 L N 0.319 121.512 121.223 -0.051 0.000 2.056 216 L HA -0.154 4.186 4.340 0.000 0.000 0.207 216 L C 2.421 179.300 176.870 0.016 0.000 1.078 216 L CA 0.587 55.411 54.840 -0.028 0.000 0.749 216 L CB -0.268 41.788 42.059 -0.005 0.000 0.901 216 L HN 0.044 nan 8.230 nan 0.000 0.433 217 V N -0.560 119.340 119.914 -0.023 0.000 2.295 217 V HA -0.290 3.831 4.120 0.000 0.000 0.246 217 V C 2.562 178.703 176.094 0.078 0.000 1.049 217 V CA 2.338 64.643 62.300 0.007 0.000 1.024 217 V CB -0.680 31.109 31.823 -0.057 0.000 0.648 217 V HN 0.476 nan 8.190 nan 0.000 0.447 218 T N 0.531 115.099 114.554 0.024 0.000 2.652 218 T HA -0.239 4.111 4.350 0.000 0.000 0.267 218 T C 2.054 176.774 174.700 0.033 0.000 1.039 218 T CA 1.886 63.998 62.100 0.021 0.000 1.153 218 T CB -0.523 68.339 68.868 -0.009 0.000 0.863 218 T HN 0.582 nan 8.240 nan 0.000 0.428 219 A N 0.747 123.579 122.820 0.021 0.000 1.940 219 A HA -0.061 4.259 4.320 0.000 0.000 0.219 219 A C 2.040 179.657 177.584 0.055 0.000 1.176 219 A CA 1.527 53.568 52.037 0.006 0.000 0.631 219 A CB -0.981 17.995 19.000 -0.039 0.000 0.814 219 A HN 0.534 nan 8.150 nan 0.000 0.446 220 F N 0.388 120.313 119.950 -0.041 0.000 2.186 220 F HA -0.097 4.430 4.527 0.000 0.000 0.299 220 F C 2.031 177.820 175.800 -0.018 0.000 1.090 220 F CA 2.011 59.999 58.000 -0.021 0.000 1.307 220 F CB -0.111 38.883 39.000 -0.011 0.000 1.019 220 F HN 0.100 nan 8.300 nan 0.000 0.489 221 K N 0.197 120.661 120.400 0.107 0.000 2.152 221 K HA -0.200 4.120 4.320 0.000 0.000 0.206 221 K C 1.919 178.465 176.600 -0.089 0.000 1.048 221 K CA 1.549 57.841 56.287 0.008 0.000 0.933 221 K CB -0.048 32.483 32.500 0.052 0.000 0.721 221 K HN 0.131 nan 8.250 nan 0.000 0.447 222 K N -0.686 119.664 120.400 -0.083 0.000 2.141 222 K HA 0.158 4.478 4.320 0.000 0.000 0.202 222 K C 0.105 176.630 176.600 -0.126 0.000 1.045 222 K CA 0.712 56.946 56.287 -0.089 0.000 0.971 222 K CB 0.667 33.131 32.500 -0.061 0.000 0.795 222 K HN -0.167 nan 8.250 nan 0.000 0.459 223 R N 0.637 121.054 120.500 -0.139 0.000 2.748 223 R HA 0.206 4.546 4.340 0.000 0.000 0.283 223 R C -2.397 173.788 176.300 -0.192 0.000 1.507 223 R CA -1.393 54.626 56.100 -0.134 0.000 1.666 223 R CB 0.920 31.175 30.300 -0.075 0.000 1.237 223 R HN 0.131 nan 8.270 nan 0.000 0.633 224 P HA -0.135 nan 4.420 nan 0.000 0.217 224 P C 0.952 178.125 177.300 -0.211 0.000 1.150 224 P CA 1.068 63.761 63.100 -0.678 0.000 0.832 224 P CB 0.520 31.583 31.700 -1.062 0.000 0.787 225 E N 0.362 120.492 120.200 -0.116 0.000 2.072 225 E HA -0.169 4.181 4.350 0.000 0.000 0.191 225 E C 1.977 178.613 176.600 0.059 0.000 0.985 225 E CA 1.205 57.602 56.400 -0.005 0.000 0.801 225 E CB -0.381 29.313 29.700 -0.010 0.000 0.750 225 E HN 0.392 nan 8.360 nan 0.000 0.452 226 E N 0.235 120.466 120.200 0.052 0.000 2.106 226 E HA -0.093 4.257 4.350 0.000 0.000 0.192 226 E C 2.189 178.890 176.600 0.169 0.000 0.984 226 E CA 0.621 57.087 56.400 0.110 0.000 0.806 226 E CB 0.007 29.764 29.700 0.095 0.000 0.750 226 E HN -0.014 nan 8.360 nan 0.000 0.458 227 V N 1.130 121.135 119.914 0.152 0.000 2.307 227 V HA -0.246 3.874 4.120 0.000 0.000 0.245 227 V C 2.023 178.310 176.094 0.321 0.000 1.045 227 V CA 1.812 64.251 62.300 0.231 0.000 1.024 227 V CB -0.398 31.579 31.823 0.257 0.000 0.651 227 V HN 0.246 nan 8.190 nan 0.000 0.449 228 E N 0.181 120.557 120.200 0.293 0.000 2.085 228 E HA -0.240 4.110 4.350 0.000 0.000 0.194 228 E C 2.303 179.020 176.600 0.196 0.000 0.994 228 E CA 1.423 57.972 56.400 0.247 0.000 0.801 228 E CB -0.296 29.538 29.700 0.224 0.000 0.743 228 E HN 0.607 nan 8.360 nan 0.000 0.453 229 A N 0.490 123.422 122.820 0.187 0.000 1.930 229 A HA -0.180 4.140 4.320 0.000 0.000 0.217 229 A C 1.815 179.510 177.584 0.185 0.000 1.175 229 A CA 1.099 53.227 52.037 0.151 0.000 0.627 229 A CB -0.911 18.169 19.000 0.134 0.000 0.815 229 A HN 0.492 nan 8.150 nan 0.000 0.443 230 W N 0.716 122.045 121.300 0.049 0.000 2.335 230 W HA -0.174 4.486 4.660 0.000 0.000 0.311 230 W C 1.765 178.300 176.519 0.028 0.000 1.213 230 W CA 2.045 59.409 57.345 0.032 0.000 1.274 230 W CB -0.309 29.177 29.460 0.043 0.000 1.148 230 W HN 0.252 nan 8.180 nan 0.000 0.498 231 L N 0.101 121.483 121.223 0.265 0.000 2.141 231 L HA -0.205 4.135 4.340 0.000 0.000 0.209 231 L C 2.083 178.933 176.870 -0.033 0.000 1.094 231 L CA 1.370 56.253 54.840 0.072 0.000 0.763 231 L CB -0.875 41.292 42.059 0.179 0.000 0.908 231 L HN -0.099 nan 8.230 nan 0.000 0.437 232 D N -0.196 120.212 120.400 0.014 0.000 2.218 232 D HA -0.152 4.488 4.640 0.000 0.000 0.204 232 D C 0.783 177.049 176.300 -0.056 0.000 0.976 232 D CA 0.899 54.895 54.000 -0.006 0.000 0.853 232 D CB -0.212 40.604 40.800 0.026 0.000 0.939 232 D HN 0.192 nan 8.370 nan 0.000 0.481 233 D N 1.335 121.670 120.400 -0.108 0.000 2.348 233 D HA -0.048 4.592 4.640 0.000 0.000 0.259 233 D C 0.613 176.805 176.300 -0.179 0.000 1.296 233 D CA 0.001 53.913 54.000 -0.147 0.000 0.931 233 D CB 0.396 41.079 40.800 -0.195 0.000 1.067 233 D HN -0.010 nan 8.370 nan 0.000 0.503 234 D N 1.792 122.120 120.400 -0.120 0.000 2.310 234 D HA -0.141 4.499 4.640 0.000 0.000 0.212 234 D C 1.748 177.976 176.300 -0.120 0.000 0.965 234 D CA 1.072 55.006 54.000 -0.109 0.000 0.879 234 D CB 0.166 40.924 40.800 -0.070 0.000 0.921 234 D HN 0.546 nan 8.370 nan 0.000 0.510 235 T N -1.669 112.809 114.554 -0.126 0.000 3.067 235 T HA -0.110 4.240 4.350 0.000 0.000 0.261 235 T C 1.077 175.678 174.700 -0.165 0.000 1.110 235 T CA -0.061 61.968 62.100 -0.119 0.000 1.113 235 T CB 0.066 68.877 68.868 -0.095 0.000 0.917 235 T HN -0.189 nan 8.240 nan 0.000 0.499 236 Q N 2.298 121.942 119.800 -0.260 0.000 2.242 236 Q HA 0.157 4.497 4.340 0.000 0.000 0.284 236 Q C -0.495 175.316 176.000 -0.316 0.000 1.130 236 Q CA 0.234 55.802 55.803 -0.392 0.000 0.940 236 Q CB 0.249 28.519 28.738 -0.779 0.000 1.146 236 Q HN 0.295 nan 8.270 nan 0.000 0.388 237 E N 3.522 123.612 120.200 -0.183 0.000 2.338 237 E HA 0.253 4.603 4.350 0.000 0.000 0.272 237 E C -0.705 175.878 176.600 -0.029 0.000 1.029 237 E CA 0.045 56.393 56.400 -0.086 0.000 0.872 237 E CB 0.548 30.230 29.700 -0.030 0.000 1.015 237 E HN 0.627 nan 8.360 nan 0.000 0.417 238 I N 3.870 124.458 120.570 0.030 0.000 2.371 238 I HA 0.248 4.418 4.170 0.000 0.000 0.282 238 I C 0.067 176.272 176.117 0.146 0.000 1.031 238 I CA -0.413 60.991 61.300 0.172 0.000 1.180 238 I CB 0.799 38.899 38.000 0.167 0.000 1.336 238 I HN 0.438 nan 8.210 nan 0.000 0.467 239 T N 1.040 115.693 114.554 0.164 0.000 2.864 239 T HA 0.471 4.821 4.350 0.000 0.000 0.289 239 T C 1.028 175.784 174.700 0.094 0.000 1.082 239 T CA -0.913 61.250 62.100 0.104 0.000 1.009 239 T CB 1.915 70.829 68.868 0.078 0.000 1.234 239 T HN 0.418 nan 8.240 nan 0.000 0.526 240 R N 0.027 120.562 120.500 0.058 0.000 2.091 240 R HA -0.018 4.322 4.340 0.000 0.000 0.238 240 R C 2.579 178.900 176.300 0.035 0.000 1.136 240 R CA 1.668 57.790 56.100 0.035 0.000 0.959 240 R CB -1.053 29.261 30.300 0.023 0.000 0.856 240 R HN 0.844 nan 8.270 nan 0.000 0.437 241 G N 0.768 109.596 108.800 0.047 0.000 2.421 241 G HA2 -0.313 3.647 3.960 0.000 0.000 0.216 241 G HA3 -0.313 3.647 3.960 0.000 0.000 0.216 241 G C 1.591 176.529 174.900 0.062 0.000 1.171 241 G CA 1.489 46.617 45.100 0.046 0.000 0.775 241 G HN 0.470 nan 8.290 nan 0.000 0.543 242 T N -0.870 113.753 114.554 0.115 0.000 2.904 242 T HA -0.030 4.320 4.350 0.000 0.000 0.267 242 T C 2.287 177.049 174.700 0.104 0.000 1.059 242 T CA 1.272 63.490 62.100 0.197 0.000 1.137 242 T CB -0.327 68.758 68.868 0.362 0.000 0.879 242 T HN 0.020 nan 8.240 nan 0.000 0.467 243 V N 1.744 121.669 119.914 0.019 0.000 2.427 243 V HA -0.080 4.040 4.120 0.000 0.000 0.248 243 V C 2.778 178.780 176.094 -0.154 0.000 1.051 243 V CA 1.854 64.033 62.300 -0.203 0.000 1.048 243 V CB -0.711 31.029 31.823 -0.139 0.000 0.666 243 V HN 0.513 nan 8.190 nan 0.000 0.456 244 K N 0.126 120.491 120.400 -0.060 0.000 2.026 244 K HA -0.144 4.176 4.320 0.000 0.000 0.208 244 K C 2.146 178.725 176.600 -0.034 0.000 1.048 244 K CA 1.502 57.764 56.287 -0.041 0.000 0.929 244 K CB -0.219 32.274 32.500 -0.011 0.000 0.713 244 K HN 0.360 nan 8.250 nan 0.000 0.439 245 L N 0.799 122.014 121.223 -0.014 0.000 2.042 245 L HA -0.207 4.133 4.340 0.000 0.000 0.210 245 L C 2.503 179.367 176.870 -0.009 0.000 1.076 245 L CA 0.751 55.597 54.840 0.010 0.000 0.749 245 L CB -0.538 41.542 42.059 0.036 0.000 0.893 245 L HN 0.323 nan 8.230 nan 0.000 0.432 246 L N 0.185 121.330 121.223 -0.130 0.000 2.012 246 L HA -0.220 4.120 4.340 0.000 0.000 0.210 246 L C 2.691 179.503 176.870 -0.097 0.000 1.073 246 L CA 1.804 56.500 54.840 -0.239 0.000 0.748 246 L CB -0.491 41.101 42.059 -0.778 0.000 0.891 246 L HN 0.102 nan 8.230 nan 0.000 0.431 247 R N -0.539 119.891 120.500 -0.118 0.000 2.115 247 R HA -0.091 4.249 4.340 0.000 0.000 0.226 247 R C 2.104 178.393 176.300 -0.018 0.000 1.100 247 R CA 1.379 57.436 56.100 -0.071 0.000 0.980 247 R CB -0.354 29.898 30.300 -0.081 0.000 0.875 247 R HN 0.525 nan 8.270 nan 0.000 0.445 248 E N 0.201 120.406 120.200 0.009 0.000 2.110 248 E HA -0.192 4.158 4.350 0.000 0.000 0.193 248 E C 1.528 178.170 176.600 0.070 0.000 0.988 248 E CA 1.008 57.426 56.400 0.031 0.000 0.804 248 E CB -0.120 29.604 29.700 0.041 0.000 0.745 248 E HN 0.213 nan 8.360 nan 0.000 0.458 249 F N 0.948 120.869 119.950 -0.048 0.000 2.186 249 F HA -0.067 4.460 4.527 0.000 0.000 0.299 249 F C 1.707 177.484 175.800 -0.039 0.000 1.090 249 F CA 1.092 59.071 58.000 -0.034 0.000 1.307 249 F CB 0.109 39.093 39.000 -0.027 0.000 1.019 249 F HN -0.089 nan 8.300 nan 0.000 0.489 250 L N -0.471 120.721 121.223 -0.050 0.000 2.492 250 L HA -0.054 4.286 4.340 0.000 0.000 0.223 250 L C 1.545 178.330 176.870 -0.142 0.000 1.132 250 L CA 0.363 55.122 54.840 -0.136 0.000 0.850 250 L CB -0.555 41.474 42.059 -0.049 0.000 0.966 250 L HN 0.028 nan 8.230 nan 0.000 0.454 251 D N 0.047 120.380 120.400 -0.111 0.000 2.149 251 D HA -0.030 4.610 4.640 0.000 0.000 0.206 251 D C 0.987 177.232 176.300 -0.092 0.000 0.967 251 D CA 0.907 54.856 54.000 -0.085 0.000 0.848 251 D CB 0.367 41.134 40.800 -0.055 0.000 0.998 251 D HN 0.443 nan 8.370 nan 0.000 0.474 252 E N 0.000 120.138 120.200 -0.104 0.000 2.725 252 E HA 0.000 4.350 4.350 0.000 0.000 0.291 252 E CA 0.000 56.330 56.400 -0.116 0.000 0.976 252 E CB 0.000 29.565 29.700 -0.225 0.000 0.812 252 E HN 0.000 nan 8.360 nan 0.000 0.440