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_D DATA FIRST_RESID 138 DATA SEQUENCE NEADQVIENL QRNELTPREI ADFIGRELAK GKKKGDIAKE IGKSPAFITQ DATA SEQUENCE HVTLLDLPEK IADAFNTGRV RDVTVVNELV TAFKKRPEEV EAWLDDDTQE DATA SEQUENCE ITRGTVKLLR EFLDE 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 138 N HA 0.000 nan 4.740 nan 0.000 0.220 138 N C 0.000 175.518 175.510 0.013 0.000 1.280 138 N CA 0.000 53.062 53.050 0.020 0.000 0.885 138 N CB 0.000 38.497 38.487 0.017 0.000 1.341 139 E N 2.384 122.610 120.200 0.044 0.000 2.046 139 E HA -0.006 4.345 4.350 0.001 0.000 0.190 139 E C 1.601 178.141 176.600 -0.099 0.000 0.982 139 E CA 1.330 57.744 56.400 0.023 0.000 0.800 139 E CB 0.075 29.863 29.700 0.146 0.000 0.756 139 E HN 0.652 nan 8.360 nan 0.000 0.449 140 A N 1.605 124.423 122.820 -0.004 0.000 1.903 140 A HA -0.277 4.043 4.320 0.001 0.000 0.219 140 A C 1.777 179.266 177.584 -0.158 0.000 1.191 140 A CA 2.220 54.190 52.037 -0.112 0.000 0.638 140 A CB -0.693 18.381 19.000 0.123 0.000 0.823 140 A HN 0.259 nan 8.150 nan 0.000 0.451 141 D N -0.495 119.859 120.400 -0.077 0.000 2.117 141 D HA -0.124 4.516 4.640 0.001 0.000 0.197 141 D C 2.269 178.511 176.300 -0.096 0.000 0.987 141 D CA 1.369 55.326 54.000 -0.071 0.000 0.829 141 D CB -0.312 40.466 40.800 -0.037 0.000 0.961 141 D HN 0.542 nan 8.370 nan 0.000 0.460 142 Q N 0.304 120.042 119.800 -0.103 0.000 2.172 142 Q HA -0.032 4.309 4.340 0.001 0.000 0.200 142 Q C 2.506 178.415 176.000 -0.152 0.000 0.964 142 Q CA 0.456 56.200 55.803 -0.100 0.000 0.855 142 Q CB -0.323 28.374 28.738 -0.068 0.000 0.918 142 Q HN 0.236 nan 8.270 nan 0.000 0.444 143 V N 1.684 121.438 119.914 -0.266 0.000 2.261 143 V HA -0.265 3.855 4.120 0.001 0.000 0.246 143 V C 2.398 178.358 176.094 -0.223 0.000 1.047 143 V CA 1.574 63.671 62.300 -0.338 0.000 1.015 143 V CB -0.636 30.745 31.823 -0.736 0.000 0.642 143 V HN 0.215 nan 8.190 nan 0.000 0.446 144 I N -0.062 120.387 120.570 -0.202 0.000 2.113 144 I HA -0.341 3.829 4.170 0.001 0.000 0.242 144 I C 2.565 178.624 176.117 -0.097 0.000 1.064 144 I CA 2.116 63.336 61.300 -0.133 0.000 1.320 144 I CB -0.425 37.513 38.000 -0.103 0.000 1.028 144 I HN 0.364 nan 8.210 nan 0.000 0.406 145 E N 0.551 120.700 120.200 -0.085 0.000 2.051 145 E HA -0.182 4.168 4.350 0.001 0.000 0.192 145 E C 1.856 178.424 176.600 -0.054 0.000 0.991 145 E CA 1.201 57.566 56.400 -0.059 0.000 0.799 145 E CB -0.132 29.538 29.700 -0.049 0.000 0.748 145 E HN 0.435 nan 8.360 nan 0.000 0.449 146 N N 0.522 119.184 118.700 -0.063 0.000 2.520 146 N HA -0.115 4.625 4.740 0.001 0.000 0.185 146 N C 1.491 176.978 175.510 -0.039 0.000 1.068 146 N CA 0.509 53.531 53.050 -0.047 0.000 0.911 146 N CB 0.066 38.523 38.487 -0.050 0.000 0.961 146 N HN 0.081 nan 8.380 nan 0.000 0.446 147 L N 1.405 122.595 121.223 -0.055 0.000 2.023 147 L HA -0.017 4.323 4.340 0.001 0.000 0.205 147 L C 2.034 178.889 176.870 -0.025 0.000 1.073 147 L CA 1.492 56.310 54.840 -0.038 0.000 0.745 147 L CB -0.952 41.063 42.059 -0.072 0.000 0.900 147 L HN 0.052 nan 8.230 nan 0.000 0.435 148 Q N -1.113 118.665 119.800 -0.036 0.000 2.561 148 Q HA -0.147 4.193 4.340 0.001 0.000 0.217 148 Q C 2.002 177.994 176.000 -0.013 0.000 0.980 148 Q CA 0.743 56.531 55.803 -0.025 0.000 0.927 148 Q CB 0.112 28.832 28.738 -0.030 0.000 0.980 148 Q HN 0.414 nan 8.270 nan 0.000 0.525 149 R N -0.480 120.015 120.500 -0.010 0.000 2.075 149 R HA 0.053 4.393 4.340 0.001 0.000 0.220 149 R C 0.626 176.930 176.300 0.006 0.000 1.118 149 R CA 0.443 56.540 56.100 -0.004 0.000 0.986 149 R CB 0.152 30.448 30.300 -0.008 0.000 0.884 149 R HN 0.024 nan 8.270 nan 0.000 0.439 150 N N 1.517 120.226 118.700 0.015 0.000 2.511 150 N HA 0.035 4.775 4.740 0.001 0.000 0.249 150 N C -0.920 174.604 175.510 0.022 0.000 0.971 150 N CA 0.107 53.169 53.050 0.020 0.000 0.938 150 N CB 1.522 40.033 38.487 0.040 0.000 1.131 150 N HN 0.048 nan 8.380 nan 0.000 0.505 151 E N 2.477 122.684 120.200 0.012 0.000 2.496 151 E HA 0.277 4.627 4.350 0.001 0.000 0.200 151 E C -0.366 176.243 176.600 0.016 0.000 1.016 151 E CA -0.031 56.376 56.400 0.012 0.000 0.962 151 E CB 0.505 30.207 29.700 0.004 0.000 1.071 151 E HN 0.491 nan 8.360 nan 0.000 0.457 152 L N 0.284 121.523 121.223 0.025 0.000 2.325 152 L HA 0.366 4.706 4.340 0.001 0.000 0.278 152 L C 0.419 177.326 176.870 0.062 0.000 1.023 152 L CA -0.598 54.263 54.840 0.035 0.000 0.811 152 L CB 1.872 43.946 42.059 0.024 0.000 1.249 152 L HN -0.054 nan 8.230 nan 0.000 0.431 153 T N 1.990 116.584 114.554 0.067 0.000 2.899 153 T HA 0.252 4.603 4.350 0.001 0.000 0.284 153 T C -1.728 173.055 174.700 0.137 0.000 1.004 153 T CA -1.652 60.502 62.100 0.090 0.000 1.043 153 T CB 1.441 70.349 68.868 0.066 0.000 1.013 153 T HN 0.337 nan 8.240 nan 0.000 0.518 154 P HA -0.064 nan 4.420 nan 0.000 0.216 154 P C 1.443 178.889 177.300 0.243 0.000 1.150 154 P CA 0.699 63.951 63.100 0.254 0.000 0.837 154 P CB 0.160 32.006 31.700 0.244 0.000 0.786 155 R N 0.925 121.553 120.500 0.213 0.000 2.075 155 R HA -0.106 4.235 4.340 0.001 0.000 0.232 155 R C 1.924 178.305 176.300 0.135 0.000 1.126 155 R CA 1.748 57.951 56.100 0.171 0.000 0.963 155 R CB -1.314 29.077 30.300 0.153 0.000 0.858 155 R HN 0.168 nan 8.270 nan 0.000 0.435 156 E N -0.354 119.916 120.200 0.118 0.000 2.153 156 E HA -0.129 4.221 4.350 0.001 0.000 0.194 156 E C 1.923 178.603 176.600 0.132 0.000 0.988 156 E CA 1.444 57.906 56.400 0.105 0.000 0.811 156 E CB -0.116 29.629 29.700 0.076 0.000 0.746 156 E HN 0.376 nan 8.360 nan 0.000 0.466 157 I N 0.767 121.414 120.570 0.129 0.000 2.333 157 I HA -0.174 3.996 4.170 0.001 0.000 0.246 157 I C 2.482 178.694 176.117 0.159 0.000 1.106 157 I CA 0.641 62.012 61.300 0.118 0.000 1.411 157 I CB -0.197 37.779 38.000 -0.041 0.000 1.082 157 I HN 0.066 nan 8.210 nan 0.000 0.420 158 A N 0.647 123.565 122.820 0.164 0.000 1.940 158 A HA -0.261 4.059 4.320 0.001 0.000 0.219 158 A C 1.920 179.568 177.584 0.107 0.000 1.176 158 A CA 2.213 54.333 52.037 0.138 0.000 0.631 158 A CB -0.595 18.473 19.000 0.113 0.000 0.814 158 A HN 0.343 nan 8.150 nan 0.000 0.446 159 D N -1.186 119.285 120.400 0.118 0.000 2.097 159 D HA -0.114 4.526 4.640 0.001 0.000 0.197 159 D C 1.614 177.975 176.300 0.102 0.000 0.984 159 D CA 1.263 55.319 54.000 0.094 0.000 0.826 159 D CB -0.527 40.330 40.800 0.095 0.000 0.973 159 D HN 0.476 nan 8.370 nan 0.000 0.460 160 F N 1.515 121.482 119.950 0.028 0.000 2.120 160 F HA -0.177 4.350 4.527 0.000 0.000 0.300 160 F C 2.078 177.894 175.800 0.026 0.000 1.095 160 F CA 1.224 59.239 58.000 0.024 0.000 1.249 160 F CB -0.307 38.707 39.000 0.024 0.000 0.995 160 F HN -0.112 nan 8.300 nan 0.000 0.480 161 I N 0.183 120.729 120.570 -0.040 0.000 2.252 161 I HA -0.197 3.973 4.170 0.001 0.000 0.245 161 I C 2.798 178.817 176.117 -0.164 0.000 1.102 161 I CA 1.260 62.473 61.300 -0.144 0.000 1.385 161 I CB -1.349 36.677 38.000 0.043 0.000 1.064 161 I HN 0.312 nan 8.210 nan 0.000 0.414 162 G N 0.647 109.398 108.800 -0.081 0.000 2.446 162 G HA2 -0.263 3.697 3.960 0.001 0.000 0.217 162 G HA3 -0.263 3.697 3.960 0.001 0.000 0.217 162 G C 1.819 176.656 174.900 -0.106 0.000 1.168 162 G CA 0.606 45.667 45.100 -0.065 0.000 0.771 162 G HN 0.257 nan 8.290 nan 0.000 0.551 163 R N 0.022 120.438 120.500 -0.140 0.000 2.083 163 R HA -0.073 4.267 4.340 0.001 0.000 0.237 163 R C 2.609 178.787 176.300 -0.204 0.000 1.137 163 R CA 1.444 57.456 56.100 -0.147 0.000 0.951 163 R CB -0.177 30.043 30.300 -0.134 0.000 0.851 163 R HN 0.313 nan 8.270 nan 0.000 0.434 164 E N 0.356 120.340 120.200 -0.361 0.000 2.153 164 E HA -0.172 4.178 4.350 0.001 0.000 0.194 164 E C 1.948 178.446 176.600 -0.170 0.000 0.988 164 E CA 0.761 56.971 56.400 -0.316 0.000 0.811 164 E CB -0.066 29.354 29.700 -0.466 0.000 0.746 164 E HN 0.165 nan 8.360 nan 0.000 0.466 165 L N 0.717 121.855 121.223 -0.142 0.000 2.093 165 L HA -0.030 4.310 4.340 0.001 0.000 0.208 165 L C 2.276 179.109 176.870 -0.061 0.000 1.085 165 L CA 1.441 56.233 54.840 -0.081 0.000 0.755 165 L CB -1.266 40.756 42.059 -0.061 0.000 0.904 165 L HN 0.000 nan 8.230 nan 0.000 0.435 166 A N -1.035 121.746 122.820 -0.065 0.000 2.015 166 A HA -0.165 4.156 4.320 0.001 0.000 0.219 166 A C 2.017 179.576 177.584 -0.041 0.000 1.163 166 A CA 1.103 53.113 52.037 -0.046 0.000 0.646 166 A CB -0.352 18.622 19.000 -0.042 0.000 0.806 166 A HN 0.404 nan 8.150 nan 0.000 0.448 167 K N -1.080 119.288 120.400 -0.053 0.000 2.458 167 K HA 0.225 4.545 4.320 0.001 0.000 0.194 167 K C 0.984 177.563 176.600 -0.035 0.000 1.024 167 K CA 0.462 56.724 56.287 -0.041 0.000 1.108 167 K CB -0.040 32.431 32.500 -0.048 0.000 0.846 167 K HN 0.622 nan 8.250 nan 0.000 0.518 168 G N 2.110 110.889 108.800 -0.036 0.000 2.176 168 G HA2 -0.300 3.661 3.960 0.001 0.000 0.253 168 G HA3 -0.300 3.661 3.960 0.001 0.000 0.253 168 G C -0.140 174.744 174.900 -0.026 0.000 0.979 168 G CA -0.036 45.049 45.100 -0.026 0.000 0.641 168 G HN 0.282 nan 8.290 nan 0.000 0.530 169 K N 0.311 120.689 120.400 -0.036 0.000 2.355 169 K HA 0.430 4.751 4.320 0.001 0.000 0.270 169 K C 0.572 177.158 176.600 -0.024 0.000 1.003 169 K CA -0.103 56.166 56.287 -0.030 0.000 0.957 169 K CB 0.419 32.895 32.500 -0.040 0.000 0.939 169 K HN 0.048 nan 8.250 nan 0.000 0.482 170 K N 1.756 122.149 120.400 -0.012 0.000 2.126 170 K HA 0.086 4.406 4.320 0.001 0.000 0.257 170 K C 0.759 177.360 176.600 0.002 0.000 1.007 170 K CA 0.096 56.380 56.287 -0.005 0.000 0.928 170 K CB 0.710 33.211 32.500 0.001 0.000 1.013 170 K HN 0.339 nan 8.250 nan 0.000 0.473 171 K N 0.437 120.842 120.400 0.009 0.000 2.032 171 K HA -0.141 4.179 4.320 0.001 0.000 0.209 171 K C 1.869 178.491 176.600 0.036 0.000 1.048 171 K CA 1.846 58.148 56.287 0.025 0.000 0.927 171 K CB -0.279 32.238 32.500 0.028 0.000 0.712 171 K HN 0.826 nan 8.250 nan 0.000 0.441 172 G N 1.421 110.238 108.800 0.028 0.000 2.450 172 G HA2 -0.264 3.696 3.960 0.001 0.000 0.220 172 G HA3 -0.264 3.696 3.960 0.001 0.000 0.220 172 G C 0.961 175.877 174.900 0.026 0.000 1.130 172 G CA 1.230 46.347 45.100 0.028 0.000 0.760 172 G HN 0.224 nan 8.290 nan 0.000 0.557 173 D N 0.312 120.724 120.400 0.021 0.000 2.194 173 D HA 0.016 4.656 4.640 0.001 0.000 0.204 173 D C 2.557 178.876 176.300 0.033 0.000 0.964 173 D CA 0.172 54.184 54.000 0.021 0.000 0.846 173 D CB -0.037 40.770 40.800 0.013 0.000 0.962 173 D HN 0.378 nan 8.370 nan 0.000 0.490 174 I N 1.498 122.091 120.570 0.039 0.000 2.179 174 I HA -0.256 3.914 4.170 0.001 0.000 0.242 174 I C 2.547 178.717 176.117 0.088 0.000 1.088 174 I CA 1.026 62.369 61.300 0.071 0.000 1.357 174 I CB -0.308 37.725 38.000 0.054 0.000 1.051 174 I HN -0.092 nan 8.210 nan 0.000 0.409 175 A N 1.014 123.878 122.820 0.072 0.000 1.884 175 A HA -0.316 4.004 4.320 0.001 0.000 0.219 175 A C 2.338 179.924 177.584 0.003 0.000 1.197 175 A CA 2.288 54.352 52.037 0.045 0.000 0.637 175 A CB -0.688 18.341 19.000 0.047 0.000 0.827 175 A HN 0.354 nan 8.150 nan 0.000 0.450 176 K N -0.646 119.761 120.400 0.011 0.000 2.097 176 K HA -0.175 4.145 4.320 0.001 0.000 0.206 176 K C 2.150 178.751 176.600 0.001 0.000 1.049 176 K CA 1.461 57.747 56.287 -0.001 0.000 0.933 176 K CB -0.141 32.362 32.500 0.005 0.000 0.717 176 K HN 0.819 nan 8.250 nan 0.000 0.442 177 E N 1.575 121.790 120.200 0.025 0.000 2.274 177 E HA -0.166 4.184 4.350 0.001 0.000 0.194 177 E C 1.542 178.154 176.600 0.021 0.000 0.996 177 E CA 1.037 57.458 56.400 0.036 0.000 0.840 177 E CB -0.078 29.666 29.700 0.073 0.000 0.772 177 E HN 0.530 nan 8.360 nan 0.000 0.491 178 I N -3.789 116.784 120.570 0.005 0.000 4.018 178 I HA 0.482 4.652 4.170 0.001 0.000 0.337 178 I C 1.075 177.120 176.117 -0.119 0.000 1.327 178 I CA 0.154 61.419 61.300 -0.058 0.000 1.100 178 I CB 0.657 38.621 38.000 -0.060 0.000 1.025 178 I HN 0.090 nan 8.210 nan 0.000 0.396 179 G N 1.981 110.722 108.800 -0.098 0.000 2.198 179 G HA2 -0.214 3.747 3.960 0.001 0.000 0.257 179 G HA3 -0.214 3.747 3.960 0.001 0.000 0.257 179 G C -0.033 174.757 174.900 -0.183 0.000 1.042 179 G CA 0.098 45.129 45.100 -0.114 0.000 0.791 179 G HN 0.410 nan 8.290 nan 0.000 0.502 180 K N -0.092 120.169 120.400 -0.232 0.000 2.352 180 K HA 0.705 5.026 4.320 0.001 0.000 0.240 180 K C 0.743 177.251 176.600 -0.154 0.000 1.017 180 K CA -0.042 56.036 56.287 -0.348 0.000 0.851 180 K CB 1.613 33.589 32.500 -0.873 0.000 1.261 180 K HN 0.531 nan 8.250 nan 0.000 0.451 181 S N 0.103 115.751 115.700 -0.086 0.000 2.592 181 S HA 0.209 4.679 4.470 0.001 0.000 0.271 181 S C -1.865 172.793 174.600 0.098 0.000 1.326 181 S CA -0.859 57.356 58.200 0.025 0.000 1.024 181 S CB 1.019 64.254 63.200 0.057 0.000 0.921 181 S HN 0.235 nan 8.310 nan 0.000 0.527 182 P HA -0.097 nan 4.420 nan 0.000 0.216 182 P C 1.618 178.991 177.300 0.122 0.000 1.150 182 P CA 1.967 65.122 63.100 0.091 0.000 0.843 182 P CB -0.254 31.479 31.700 0.056 0.000 0.787 183 A N -1.032 121.859 122.820 0.118 0.000 1.908 183 A HA -0.225 4.095 4.320 0.001 0.000 0.218 183 A C 2.145 179.841 177.584 0.187 0.000 1.181 183 A CA 1.561 53.668 52.037 0.118 0.000 0.627 183 A CB -1.894 17.161 19.000 0.091 0.000 0.818 183 A HN 0.218 nan 8.150 nan 0.000 0.445 184 F N 0.629 120.628 119.950 0.081 0.000 2.126 184 F HA -0.207 4.321 4.527 0.001 0.000 0.299 184 F C 1.940 177.874 175.800 0.223 0.000 1.096 184 F CA 1.624 59.720 58.000 0.158 0.000 1.255 184 F CB -0.030 39.035 39.000 0.109 0.000 0.997 184 F HN 0.144 nan 8.300 nan 0.000 0.479 185 I N 0.651 121.470 120.570 0.415 0.000 2.163 185 I HA -0.287 3.884 4.170 0.001 0.000 0.243 185 I C 2.375 178.566 176.117 0.123 0.000 1.085 185 I CA 1.891 63.345 61.300 0.257 0.000 1.347 185 I CB -1.884 36.234 38.000 0.196 0.000 1.044 185 I HN 0.200 nan 8.210 nan 0.000 0.408 186 T N 0.667 115.273 114.554 0.086 0.000 2.665 186 T HA -0.249 4.101 4.350 0.001 0.000 0.268 186 T C 1.887 176.567 174.700 -0.033 0.000 1.035 186 T CA 1.400 63.514 62.100 0.024 0.000 1.151 186 T CB -0.314 68.564 68.868 0.017 0.000 0.862 186 T HN 0.404 nan 8.240 nan 0.000 0.438 187 Q N -0.278 119.483 119.800 -0.065 0.000 2.124 187 Q HA -0.150 4.190 4.340 0.001 0.000 0.202 187 Q C 2.184 177.971 176.000 -0.354 0.000 0.977 187 Q CA 1.523 57.193 55.803 -0.221 0.000 0.850 187 Q CB -0.169 28.392 28.738 -0.294 0.000 0.901 187 Q HN 0.706 nan 8.270 nan 0.000 0.429 188 H N -1.156 117.775 119.070 -0.233 0.000 2.448 188 H HA -0.009 4.547 4.556 0.001 0.000 0.292 188 H C 2.047 177.304 175.328 -0.118 0.000 1.035 188 H CA 0.764 56.683 56.048 -0.216 0.000 1.349 188 H CB 0.207 29.797 29.762 -0.286 0.000 1.425 188 H HN -0.045 nan 8.280 nan 0.000 0.539 189 V N 0.334 120.257 119.914 0.016 0.000 2.332 189 V HA -0.286 3.834 4.120 0.001 0.000 0.248 189 V C 2.152 178.221 176.094 -0.042 0.000 1.055 189 V CA 2.308 64.607 62.300 -0.002 0.000 1.038 189 V CB -0.671 31.155 31.823 0.005 0.000 0.651 189 V HN 0.540 nan 8.190 nan 0.000 0.450 190 T N 0.804 115.310 114.554 -0.079 0.000 2.685 190 T HA -0.230 4.120 4.350 0.001 0.000 0.268 190 T C 1.756 176.383 174.700 -0.122 0.000 1.034 190 T CA 1.734 63.771 62.100 -0.105 0.000 1.149 190 T CB -0.392 68.389 68.868 -0.144 0.000 0.860 190 T HN 0.385 nan 8.240 nan 0.000 0.449 191 L N 0.400 121.534 121.223 -0.148 0.000 2.353 191 L HA -0.001 4.340 4.340 0.001 0.000 0.220 191 L C 2.213 179.055 176.870 -0.047 0.000 1.133 191 L CA 0.751 55.508 54.840 -0.139 0.000 0.798 191 L CB -0.723 41.249 42.059 -0.145 0.000 0.922 191 L HN 0.298 nan 8.230 nan 0.000 0.445 192 L N -0.104 121.101 121.223 -0.030 0.000 2.376 192 L HA -0.053 4.287 4.340 0.001 0.000 0.219 192 L C 0.494 177.356 176.870 -0.014 0.000 1.133 192 L CA 0.665 55.502 54.840 -0.007 0.000 0.816 192 L CB -0.217 41.840 42.059 -0.003 0.000 0.933 192 L HN 0.414 nan 8.230 nan 0.000 0.449 193 D N -0.379 120.001 120.400 -0.032 0.000 2.584 193 D HA 0.181 4.821 4.640 0.001 0.000 0.238 193 D C -0.728 175.535 176.300 -0.062 0.000 1.302 193 D CA -0.279 53.701 54.000 -0.033 0.000 0.884 193 D CB -0.070 40.718 40.800 -0.021 0.000 1.456 193 D HN 0.003 nan 8.370 nan 0.000 0.528 194 L N 1.335 122.512 121.223 -0.075 0.000 2.375 194 L HA 0.458 4.798 4.340 0.001 0.000 0.271 194 L C -1.762 175.013 176.870 -0.159 0.000 1.107 194 L CA -1.676 53.087 54.840 -0.129 0.000 0.806 194 L CB 0.632 42.622 42.059 -0.115 0.000 1.146 194 L HN 0.108 nan 8.230 nan 0.000 0.447 195 P HA -0.022 nan 4.420 nan 0.000 0.268 195 P C 0.407 177.561 177.300 -0.243 0.000 1.208 195 P CA -0.089 62.779 63.100 -0.386 0.000 0.777 195 P CB 0.619 31.669 31.700 -1.085 0.000 0.875 196 E N 1.244 121.363 120.200 -0.135 0.000 2.070 196 E HA -0.284 4.066 4.350 0.001 0.000 0.197 196 E C 1.378 177.950 176.600 -0.046 0.000 1.004 196 E CA 1.520 57.887 56.400 -0.056 0.000 0.805 196 E CB 0.036 29.731 29.700 -0.009 0.000 0.744 196 E HN 0.198 nan 8.360 nan 0.000 0.451 197 K N 0.471 120.841 120.400 -0.050 0.000 2.057 197 K HA -0.075 4.245 4.320 0.001 0.000 0.207 197 K C 1.961 178.554 176.600 -0.011 0.000 1.049 197 K CA 0.989 57.273 56.287 -0.005 0.000 0.931 197 K CB -0.365 32.162 32.500 0.046 0.000 0.714 197 K HN 0.239 nan 8.250 nan 0.000 0.440 198 I N 0.244 120.765 120.570 -0.081 0.000 2.226 198 I HA -0.273 3.897 4.170 0.001 0.000 0.245 198 I C 2.160 178.284 176.117 0.012 0.000 1.100 198 I CA 1.176 62.446 61.300 -0.050 0.000 1.374 198 I CB -0.354 37.556 38.000 -0.151 0.000 1.057 198 I HN 0.071 nan 8.210 nan 0.000 0.413 199 A N 0.641 123.454 122.820 -0.012 0.000 1.908 199 A HA -0.261 4.060 4.320 0.001 0.000 0.218 199 A C 1.996 179.629 177.584 0.081 0.000 1.181 199 A CA 2.188 54.259 52.037 0.056 0.000 0.627 199 A CB -0.625 18.384 19.000 0.015 0.000 0.818 199 A HN 0.360 nan 8.150 nan 0.000 0.445 200 D N -0.059 120.365 120.400 0.041 0.000 2.117 200 D HA -0.055 4.586 4.640 0.001 0.000 0.197 200 D C 2.274 178.600 176.300 0.043 0.000 0.987 200 D CA 1.549 55.568 54.000 0.031 0.000 0.829 200 D CB -0.466 40.346 40.800 0.020 0.000 0.961 200 D HN 0.428 nan 8.370 nan 0.000 0.460 201 A N 0.450 123.310 122.820 0.067 0.000 1.933 201 A HA -0.174 4.146 4.320 0.001 0.000 0.218 201 A C 2.055 179.714 177.584 0.124 0.000 1.175 201 A CA 0.929 53.015 52.037 0.082 0.000 0.628 201 A CB -0.798 18.261 19.000 0.099 0.000 0.814 201 A HN 0.201 nan 8.150 nan 0.000 0.444 202 F N 1.456 121.399 119.950 -0.012 0.000 2.098 202 F HA -0.097 4.430 4.527 0.000 0.000 0.294 202 F C 1.861 177.653 175.800 -0.014 0.000 1.107 202 F CA 1.781 59.771 58.000 -0.017 0.000 1.234 202 F CB -0.437 38.544 39.000 -0.031 0.000 1.002 202 F HN 0.195 nan 8.300 nan 0.000 0.472 203 N N -0.196 118.450 118.700 -0.091 0.000 2.443 203 N HA -0.114 4.626 4.740 0.001 0.000 0.184 203 N C 1.595 177.013 175.510 -0.153 0.000 1.037 203 N CA 1.607 54.542 53.050 -0.191 0.000 0.896 203 N CB -0.721 37.728 38.487 -0.062 0.000 0.959 203 N HN 0.505 nan 8.380 nan 0.000 0.442 204 T N -4.246 110.252 114.554 -0.093 0.000 3.086 204 T HA 0.330 4.680 4.350 0.001 0.000 0.250 204 T C 1.321 175.976 174.700 -0.075 0.000 1.074 204 T CA 0.421 62.480 62.100 -0.069 0.000 0.988 204 T CB 0.354 69.203 68.868 -0.032 0.000 0.988 204 T HN 0.207 nan 8.240 nan 0.000 0.530 205 G N 1.981 110.716 108.800 -0.110 0.000 2.159 205 G HA2 -0.336 3.624 3.960 0.001 0.000 0.256 205 G HA3 -0.336 3.624 3.960 0.001 0.000 0.256 205 G C 0.850 175.736 174.900 -0.023 0.000 0.977 205 G CA 0.404 45.453 45.100 -0.085 0.000 0.652 205 G HN 0.580 nan 8.290 nan 0.000 0.531 206 R N -0.405 120.095 120.500 -0.000 0.000 2.148 206 R HA 0.251 4.591 4.340 0.001 0.000 0.223 206 R C 0.493 176.830 176.300 0.061 0.000 1.088 206 R CA 1.509 57.623 56.100 0.023 0.000 0.985 206 R CB 0.042 30.354 30.300 0.020 0.000 0.880 206 R HN 0.344 nan 8.270 nan 0.000 0.451 207 V N 0.674 120.651 119.914 0.105 0.000 2.540 207 V HA 0.334 4.454 4.120 0.001 0.000 0.302 207 V C 0.177 176.400 176.094 0.214 0.000 1.035 207 V CA -0.652 61.742 62.300 0.157 0.000 0.873 207 V CB 1.836 33.774 31.823 0.191 0.000 0.992 207 V HN 0.201 nan 8.190 nan 0.000 0.428 208 R N 0.863 121.466 120.500 0.171 0.000 2.509 208 R HA 0.211 4.551 4.340 0.001 0.000 0.297 208 R C -0.038 176.377 176.300 0.193 0.000 0.951 208 R CA -0.266 55.947 56.100 0.187 0.000 1.103 208 R CB 0.608 30.957 30.300 0.082 0.000 1.283 208 R HN 0.699 nan 8.270 nan 0.000 0.534 209 D N 0.902 121.379 120.400 0.129 0.000 2.396 209 D HA 0.059 4.699 4.640 0.001 0.000 0.225 209 D C 1.153 177.445 176.300 -0.014 0.000 1.121 209 D CA -0.179 53.856 54.000 0.058 0.000 0.853 209 D CB 1.595 42.422 40.800 0.045 0.000 1.043 209 D HN -0.225 nan 8.370 nan 0.000 0.500 210 V N 3.624 123.498 119.914 -0.066 0.000 2.453 210 V HA -0.252 3.868 4.120 0.001 0.000 0.252 210 V C 2.325 178.296 176.094 -0.205 0.000 1.068 210 V CA 2.047 64.211 62.300 -0.227 0.000 1.070 210 V CB -0.560 31.087 31.823 -0.293 0.000 0.664 210 V HN 0.610 nan 8.190 nan 0.000 0.461 211 T N -0.366 114.118 114.554 -0.117 0.000 2.777 211 T HA -0.141 4.209 4.350 0.001 0.000 0.266 211 T C 1.964 176.617 174.700 -0.078 0.000 1.040 211 T CA 1.540 63.587 62.100 -0.089 0.000 1.141 211 T CB -0.173 68.669 68.868 -0.043 0.000 0.868 211 T HN 0.291 nan 8.240 nan 0.000 0.444 212 V N 1.444 121.327 119.914 -0.051 0.000 2.332 212 V HA -0.173 3.947 4.120 0.001 0.000 0.248 212 V C 2.671 178.728 176.094 -0.061 0.000 1.055 212 V CA 1.366 63.647 62.300 -0.031 0.000 1.038 212 V CB -0.735 31.099 31.823 0.018 0.000 0.651 212 V HN 0.315 nan 8.190 nan 0.000 0.450 213 V N 0.485 120.332 119.914 -0.112 0.000 2.282 213 V HA -0.332 3.788 4.120 0.001 0.000 0.249 213 V C 2.263 178.261 176.094 -0.160 0.000 1.057 213 V CA 2.465 64.662 62.300 -0.173 0.000 1.032 213 V CB -0.893 30.714 31.823 -0.359 0.000 0.645 213 V HN 0.614 nan 8.190 nan 0.000 0.447 214 N N -0.296 118.304 118.700 -0.166 0.000 2.120 214 N HA -0.184 4.556 4.740 0.001 0.000 0.188 214 N C 1.886 177.343 175.510 -0.088 0.000 1.024 214 N CA 1.577 54.547 53.050 -0.133 0.000 0.852 214 N CB -0.119 38.288 38.487 -0.133 0.000 1.003 214 N HN 0.631 nan 8.380 nan 0.000 0.424 215 E N 0.887 121.041 120.200 -0.077 0.000 2.110 215 E HA -0.101 4.250 4.350 0.001 0.000 0.193 215 E C 2.156 178.717 176.600 -0.065 0.000 0.988 215 E CA 0.555 56.916 56.400 -0.063 0.000 0.804 215 E CB -0.008 29.657 29.700 -0.058 0.000 0.745 215 E HN 0.310 nan 8.360 nan 0.000 0.458 216 L N 0.313 121.496 121.223 -0.065 0.000 2.017 216 L HA -0.182 4.158 4.340 0.001 0.000 0.208 216 L C 2.483 179.347 176.870 -0.010 0.000 1.073 216 L CA 0.738 55.548 54.840 -0.049 0.000 0.745 216 L CB -0.394 41.648 42.059 -0.028 0.000 0.894 216 L HN 0.053 nan 8.230 nan 0.000 0.432 217 V N -0.384 119.503 119.914 -0.045 0.000 2.287 217 V HA -0.327 3.793 4.120 0.001 0.000 0.248 217 V C 2.575 178.706 176.094 0.062 0.000 1.053 217 V CA 2.447 64.733 62.300 -0.023 0.000 1.027 217 V CB -0.721 31.055 31.823 -0.078 0.000 0.646 217 V HN 0.507 nan 8.190 nan 0.000 0.447 218 T N 0.192 114.753 114.554 0.011 0.000 2.720 218 T HA -0.188 4.162 4.350 0.001 0.000 0.268 218 T C 2.031 176.740 174.700 0.015 0.000 1.037 218 T CA 1.680 63.786 62.100 0.009 0.000 1.144 218 T CB -0.439 68.416 68.868 -0.021 0.000 0.864 218 T HN 0.591 nan 8.240 nan 0.000 0.444 219 A N 1.023 123.844 122.820 0.001 0.000 1.877 219 A HA -0.027 4.294 4.320 0.001 0.000 0.216 219 A C 2.033 179.627 177.584 0.017 0.000 1.186 219 A CA 1.421 53.442 52.037 -0.027 0.000 0.620 219 A CB -1.064 17.888 19.000 -0.081 0.000 0.822 219 A HN 0.523 nan 8.150 nan 0.000 0.443 220 F N 0.599 120.502 119.950 -0.078 0.000 2.202 220 F HA -0.163 4.364 4.527 0.001 0.000 0.301 220 F C 2.077 177.848 175.800 -0.047 0.000 1.082 220 F CA 2.028 59.995 58.000 -0.055 0.000 1.313 220 F CB -0.066 38.912 39.000 -0.038 0.000 1.024 220 F HN 0.132 nan 8.300 nan 0.000 0.495 221 K N 0.155 120.630 120.400 0.126 0.000 2.097 221 K HA -0.169 4.151 4.320 0.001 0.000 0.206 221 K C 1.973 178.508 176.600 -0.108 0.000 1.049 221 K CA 1.695 58.004 56.287 0.037 0.000 0.933 221 K CB -0.052 32.480 32.500 0.054 0.000 0.717 221 K HN 0.273 nan 8.250 nan 0.000 0.442 222 K N -0.380 119.957 120.400 -0.105 0.000 2.211 222 K HA 0.074 4.394 4.320 0.001 0.000 0.201 222 K C 0.457 176.954 176.600 -0.171 0.000 1.052 222 K CA 0.557 56.772 56.287 -0.120 0.000 0.973 222 K CB 0.498 32.946 32.500 -0.088 0.000 0.766 222 K HN -0.071 nan 8.250 nan 0.000 0.466 223 R N 0.680 121.052 120.500 -0.213 0.000 2.674 223 R HA 0.139 4.479 4.340 0.001 0.000 0.270 223 R C -2.390 173.730 176.300 -0.300 0.000 1.492 223 R CA -1.006 54.960 56.100 -0.223 0.000 1.624 223 R CB 1.085 31.277 30.300 -0.180 0.000 1.307 223 R HN 0.020 nan 8.270 nan 0.000 0.683 224 P HA -0.140 nan 4.420 nan 0.000 0.220 224 P C 0.684 177.792 177.300 -0.319 0.000 1.148 224 P CA 1.240 63.796 63.100 -0.907 0.000 0.803 224 P CB 0.551 31.518 31.700 -1.222 0.000 0.782 225 E N -0.354 119.740 120.200 -0.177 0.000 2.140 225 E HA -0.084 4.266 4.350 0.001 0.000 0.191 225 E C 1.929 178.532 176.600 0.005 0.000 0.973 225 E CA 0.440 56.812 56.400 -0.046 0.000 0.829 225 E CB -0.055 29.617 29.700 -0.046 0.000 0.781 225 E HN 0.212 nan 8.360 nan 0.000 0.466 226 E N 0.070 120.250 120.200 -0.034 0.000 2.077 226 E HA -0.151 4.199 4.350 0.001 0.000 0.193 226 E C 1.995 178.643 176.600 0.080 0.000 0.989 226 E CA 0.902 57.301 56.400 -0.001 0.000 0.800 226 E CB -0.024 29.617 29.700 -0.099 0.000 0.746 226 E HN 0.022 nan 8.360 nan 0.000 0.452 227 V N 0.823 120.774 119.914 0.062 0.000 2.427 227 V HA -0.250 3.870 4.120 0.001 0.000 0.248 227 V C 2.134 178.393 176.094 0.275 0.000 1.051 227 V CA 1.856 64.246 62.300 0.149 0.000 1.048 227 V CB -0.309 31.615 31.823 0.168 0.000 0.666 227 V HN 0.233 nan 8.190 nan 0.000 0.456 228 E N -0.229 120.120 120.200 0.247 0.000 2.110 228 E HA -0.183 4.167 4.350 0.001 0.000 0.193 228 E C 2.278 178.996 176.600 0.196 0.000 0.988 228 E CA 1.259 57.798 56.400 0.232 0.000 0.804 228 E CB -0.279 29.543 29.700 0.204 0.000 0.745 228 E HN 0.604 nan 8.360 nan 0.000 0.458 229 A N 0.239 123.168 122.820 0.182 0.000 1.877 229 A HA -0.208 4.113 4.320 0.001 0.000 0.216 229 A C 1.899 179.608 177.584 0.209 0.000 1.186 229 A CA 1.415 53.549 52.037 0.162 0.000 0.620 229 A CB -1.157 17.930 19.000 0.145 0.000 0.822 229 A HN 0.607 nan 8.150 nan 0.000 0.443 230 W N -0.212 121.129 121.300 0.068 0.000 2.374 230 W HA -0.132 4.528 4.660 -0.000 0.000 0.288 230 W C 1.550 178.104 176.519 0.059 0.000 1.218 230 W CA 1.495 58.883 57.345 0.072 0.000 1.245 230 W CB -0.015 29.496 29.460 0.085 0.000 1.126 230 W HN 0.254 nan 8.180 nan 0.000 0.545 231 L N 0.281 121.697 121.223 0.320 0.000 2.162 231 L HA -0.103 4.237 4.340 0.001 0.000 0.205 231 L C 1.889 178.777 176.870 0.030 0.000 1.086 231 L CA 1.778 56.718 54.840 0.167 0.000 0.778 231 L CB -1.322 40.879 42.059 0.237 0.000 0.928 231 L HN -0.120 nan 8.230 nan 0.000 0.446 232 D N -0.422 120.008 120.400 0.051 0.000 2.178 232 D HA -0.152 4.488 4.640 0.001 0.000 0.202 232 D C 0.596 176.881 176.300 -0.026 0.000 0.974 232 D CA 0.625 54.637 54.000 0.020 0.000 0.841 232 D CB -0.098 40.727 40.800 0.040 0.000 0.953 232 D HN 0.248 nan 8.370 nan 0.000 0.478 233 D N 1.521 121.886 120.400 -0.060 0.000 2.479 233 D HA -0.072 4.569 4.640 0.001 0.000 0.253 233 D C 0.079 176.285 176.300 -0.156 0.000 1.278 233 D CA -0.132 53.803 54.000 -0.109 0.000 1.145 233 D CB -0.093 40.618 40.800 -0.148 0.000 1.118 233 D HN 0.093 nan 8.370 nan 0.000 0.513 234 D N 0.348 120.687 120.400 -0.102 0.000 2.378 234 D HA -0.142 4.499 4.640 0.001 0.000 0.227 234 D C 1.607 177.842 176.300 -0.108 0.000 1.012 234 D CA 0.812 54.754 54.000 -0.098 0.000 0.905 234 D CB -0.294 40.473 40.800 -0.054 0.000 0.895 234 D HN 0.383 nan 8.370 nan 0.000 0.532 235 T N -3.492 110.988 114.554 -0.123 0.000 3.044 235 T HA -0.069 4.282 4.350 0.001 0.000 0.255 235 T C 1.035 175.644 174.700 -0.151 0.000 1.073 235 T CA -0.274 61.760 62.100 -0.110 0.000 1.125 235 T CB -0.356 68.460 68.868 -0.086 0.000 0.908 235 T HN -0.003 nan 8.240 nan 0.000 0.480 236 Q N 3.659 123.312 119.800 -0.246 0.000 2.362 236 Q HA 0.023 4.363 4.340 0.001 0.000 0.305 236 Q C -0.025 175.802 176.000 -0.289 0.000 1.120 236 Q CA 0.211 55.795 55.803 -0.364 0.000 1.011 236 Q CB -0.162 28.118 28.738 -0.763 0.000 1.048 236 Q HN 0.774 nan 8.270 nan 0.000 0.386 237 E N 3.443 123.554 120.200 -0.148 0.000 2.360 237 E HA 0.256 4.606 4.350 0.001 0.000 0.269 237 E C -0.746 175.859 176.600 0.009 0.000 1.022 237 E CA -0.165 56.201 56.400 -0.057 0.000 0.887 237 E CB 0.629 30.322 29.700 -0.012 0.000 0.990 237 E HN 0.609 nan 8.360 nan 0.000 0.426 238 I N 3.931 124.537 120.570 0.060 0.000 2.388 238 I HA 0.214 4.384 4.170 0.001 0.000 0.281 238 I C -0.121 176.087 176.117 0.152 0.000 1.046 238 I CA -0.436 60.977 61.300 0.188 0.000 1.187 238 I CB 0.964 39.090 38.000 0.211 0.000 1.351 238 I HN 0.704 nan 8.210 nan 0.000 0.472 239 T N 0.857 115.506 114.554 0.159 0.000 2.910 239 T HA 0.474 4.824 4.350 0.001 0.000 0.287 239 T C 1.052 175.810 174.700 0.097 0.000 1.050 239 T CA -0.876 61.288 62.100 0.106 0.000 1.011 239 T CB 1.828 70.745 68.868 0.083 0.000 1.195 239 T HN 0.410 nan 8.240 nan 0.000 0.540 240 R N -0.104 120.433 120.500 0.062 0.000 2.120 240 R HA 0.009 4.349 4.340 0.001 0.000 0.234 240 R C 2.561 178.887 176.300 0.042 0.000 1.123 240 R CA 1.503 57.627 56.100 0.040 0.000 0.975 240 R CB -0.941 29.375 30.300 0.026 0.000 0.866 240 R HN 0.848 nan 8.270 nan 0.000 0.446 241 G N -0.216 108.616 108.800 0.054 0.000 2.421 241 G HA2 -0.271 3.689 3.960 0.001 0.000 0.216 241 G HA3 -0.271 3.689 3.960 0.001 0.000 0.216 241 G C 1.440 176.385 174.900 0.076 0.000 1.171 241 G CA 1.152 46.285 45.100 0.055 0.000 0.775 241 G HN 0.231 nan 8.290 nan 0.000 0.543 242 T N 0.297 114.924 114.554 0.122 0.000 2.708 242 T HA -0.100 4.250 4.350 0.001 0.000 0.266 242 T C 2.602 177.394 174.700 0.154 0.000 1.037 242 T CA 1.379 63.607 62.100 0.213 0.000 1.146 242 T CB -0.235 68.822 68.868 0.314 0.000 0.865 242 T HN 0.024 nan 8.240 nan 0.000 0.435 243 V N 1.517 121.468 119.914 0.062 0.000 2.407 243 V HA -0.121 4.000 4.120 0.001 0.000 0.248 243 V C 2.503 178.537 176.094 -0.101 0.000 1.055 243 V CA 1.604 63.830 62.300 -0.124 0.000 1.049 243 V CB -0.508 31.262 31.823 -0.090 0.000 0.662 243 V HN 0.441 nan 8.190 nan 0.000 0.455 244 K N -0.171 120.213 120.400 -0.028 0.000 2.057 244 K HA -0.136 4.184 4.320 0.001 0.000 0.207 244 K C 2.201 178.794 176.600 -0.011 0.000 1.049 244 K CA 1.387 57.661 56.287 -0.020 0.000 0.931 244 K CB -0.166 32.336 32.500 0.002 0.000 0.714 244 K HN 0.343 nan 8.250 nan 0.000 0.440 245 L N 1.107 122.340 121.223 0.017 0.000 2.046 245 L HA -0.202 4.138 4.340 0.001 0.000 0.208 245 L C 2.553 179.452 176.870 0.050 0.000 1.077 245 L CA 0.905 55.772 54.840 0.045 0.000 0.747 245 L CB -0.523 41.582 42.059 0.077 0.000 0.896 245 L HN 0.307 nan 8.230 nan 0.000 0.432 246 L N -0.054 121.150 121.223 -0.032 0.000 2.131 246 L HA -0.176 4.164 4.340 0.001 0.000 0.210 246 L C 2.531 179.343 176.870 -0.096 0.000 1.092 246 L CA 1.660 56.425 54.840 -0.125 0.000 0.759 246 L CB -0.473 41.210 42.059 -0.625 0.000 0.903 246 L HN 0.080 nan 8.230 nan 0.000 0.435 247 R N -0.693 119.746 120.500 -0.103 0.000 2.200 247 R HA -0.004 4.337 4.340 0.001 0.000 0.208 247 R C 1.973 178.253 176.300 -0.033 0.000 1.033 247 R CA 0.946 56.993 56.100 -0.089 0.000 1.000 247 R CB -0.066 30.181 30.300 -0.088 0.000 0.906 247 R HN 0.512 nan 8.270 nan 0.000 0.462 248 E N 0.082 120.292 120.200 0.016 0.000 2.112 248 E HA -0.146 4.205 4.350 0.001 0.000 0.190 248 E C 1.393 178.061 176.600 0.112 0.000 0.979 248 E CA 0.747 57.175 56.400 0.046 0.000 0.814 248 E CB -0.052 29.678 29.700 0.050 0.000 0.762 248 E HN 0.155 nan 8.360 nan 0.000 0.460 249 F N 1.534 121.461 119.950 -0.038 0.000 2.113 249 F HA -0.093 4.434 4.527 0.001 0.000 0.297 249 F C 1.700 177.480 175.800 -0.033 0.000 1.103 249 F CA 1.266 59.251 58.000 -0.025 0.000 1.248 249 F CB -0.371 38.620 39.000 -0.014 0.000 0.999 249 F HN -0.083 nan 8.300 nan 0.000 0.475 250 L N -0.134 120.950 121.223 -0.231 0.000 2.362 250 L HA -0.158 4.183 4.340 0.001 0.000 0.219 250 L C 1.840 178.600 176.870 -0.184 0.000 1.134 250 L CA 1.214 55.849 54.840 -0.341 0.000 0.807 250 L CB -0.820 41.077 42.059 -0.270 0.000 0.927 250 L HN 0.081 nan 8.230 nan 0.000 0.447 251 D N -0.138 120.207 120.400 -0.092 0.000 2.178 251 D HA -0.113 4.528 4.640 0.001 0.000 0.201 251 D C 0.613 176.883 176.300 -0.049 0.000 0.980 251 D CA 1.043 55.009 54.000 -0.057 0.000 0.842 251 D CB 0.254 41.040 40.800 -0.023 0.000 0.948 251 D HN 0.516 nan 8.370 nan 0.000 0.472 252 E N 0.000 120.179 120.200 -0.036 0.000 2.725 252 E HA 0.000 4.350 4.350 0.001 0.000 0.291 252 E CA 0.000 56.388 56.400 -0.021 0.000 0.976 252 E CB 0.000 29.709 29.700 0.015 0.000 0.812 252 E HN 0.000 nan 8.360 nan 0.000 0.440