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 1fc3_1_C DATA FIRST_RESID 140 DATA SEQUENCE NKPKNLDASI TSIIHEIGVP AHIKGYLYLR EAIAMVYHDI ELLGSITKVL DATA SEQUENCE YPDIAKKYNT TASRVERAIR HAIEVAWSRG NLESISSLFG YTVSVSKAKP DATA SEQUENCE TNSEFIAMVA DKLRLE 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 140 N HA 0.000 nan 4.740 nan 0.000 0.220 140 N C 0.000 175.524 175.510 0.023 0.000 1.280 140 N CA 0.000 53.062 53.050 0.020 0.000 0.885 140 N CB 0.000 38.501 38.487 0.023 0.000 1.341 141 K N 0.238 120.659 120.400 0.035 0.000 2.243 141 K HA 0.178 4.630 4.320 0.219 0.000 0.201 141 K C -1.230 175.397 176.600 0.046 0.000 1.051 141 K CA 0.984 57.297 56.287 0.044 0.000 0.970 141 K CB -0.580 31.964 32.500 0.073 0.000 0.755 141 K HN 0.224 nan 8.250 nan 0.000 0.465 142 P HA -0.104 nan 4.420 nan 0.000 0.218 142 P C 1.411 178.730 177.300 0.031 0.000 1.152 142 P CA 1.118 64.255 63.100 0.062 0.000 0.826 142 P CB 0.038 31.775 31.700 0.060 0.000 0.790 143 K N -0.206 120.209 120.400 0.024 0.000 2.097 143 K HA -0.123 4.329 4.320 0.219 0.000 0.205 143 K C 1.718 178.317 176.600 -0.000 0.000 1.050 143 K CA 1.411 57.707 56.287 0.016 0.000 0.938 143 K CB -0.454 32.056 32.500 0.017 0.000 0.718 143 K HN -0.101 nan 8.250 nan 0.000 0.442 144 N N 1.300 119.996 118.700 -0.006 0.000 2.188 144 N HA -0.139 4.733 4.740 0.219 0.000 0.184 144 N C 1.786 177.261 175.510 -0.058 0.000 1.018 144 N CA 0.871 53.907 53.050 -0.023 0.000 0.858 144 N CB -0.228 38.249 38.487 -0.016 0.000 0.989 144 N HN 0.218 nan 8.380 nan 0.000 0.426 145 L N 0.908 122.082 121.223 -0.082 0.000 1.994 145 L HA -0.220 4.252 4.340 0.219 0.000 0.208 145 L C 1.963 178.756 176.870 -0.129 0.000 1.071 145 L CA 1.774 56.510 54.840 -0.174 0.000 0.745 145 L CB -0.395 41.545 42.059 -0.198 0.000 0.892 145 L HN 0.096 nan 8.230 nan 0.000 0.431 146 D N -0.419 119.944 120.400 -0.061 0.000 2.123 146 D HA -0.192 4.579 4.640 0.219 0.000 0.196 146 D C 2.096 178.375 176.300 -0.034 0.000 0.992 146 D CA 1.496 55.477 54.000 -0.032 0.000 0.833 146 D CB 0.130 40.936 40.800 0.010 0.000 0.954 146 D HN 0.373 nan 8.370 nan 0.000 0.455 147 A N -0.190 122.612 122.820 -0.029 0.000 1.883 147 A HA -0.195 4.257 4.320 0.219 0.000 0.217 147 A C 2.434 179.995 177.584 -0.038 0.000 1.186 147 A CA 2.301 54.323 52.037 -0.024 0.000 0.624 147 A CB -0.928 18.061 19.000 -0.019 0.000 0.822 147 A HN 0.280 nan 8.150 nan 0.000 0.444 148 S N -0.245 115.420 115.700 -0.058 0.000 2.348 148 S HA -0.132 4.469 4.470 0.219 0.000 0.221 148 S C 1.837 176.398 174.600 -0.064 0.000 1.033 148 S CA 1.529 59.690 58.200 -0.066 0.000 1.010 148 S CB -0.542 62.602 63.200 -0.093 0.000 0.891 148 S HN 0.523 nan 8.310 nan 0.000 0.442 149 I N 1.334 121.854 120.570 -0.083 0.000 2.163 149 I HA -0.231 4.071 4.170 0.219 0.000 0.243 149 I C 2.551 178.629 176.117 -0.064 0.000 1.085 149 I CA 1.277 62.535 61.300 -0.071 0.000 1.347 149 I CB -0.782 37.173 38.000 -0.075 0.000 1.044 149 I HN 0.278 nan 8.210 nan 0.000 0.408 150 T N -0.572 113.940 114.554 -0.070 0.000 2.746 150 T HA -0.201 4.280 4.350 0.219 0.000 0.267 150 T C 2.112 176.816 174.700 0.006 0.000 1.039 150 T CA 1.812 63.860 62.100 -0.086 0.000 1.142 150 T CB -0.242 68.612 68.868 -0.024 0.000 0.866 150 T HN 0.328 nan 8.240 nan 0.000 0.444 151 S N 0.479 116.184 115.700 0.009 0.000 2.368 151 S HA -0.046 4.555 4.470 0.219 0.000 0.225 151 S C 2.036 176.678 174.600 0.071 0.000 1.030 151 S CA 0.895 59.117 58.200 0.036 0.000 0.999 151 S CB -0.466 62.733 63.200 -0.003 0.000 0.844 151 S HN 0.447 nan 8.310 nan 0.000 0.459 152 I N 2.150 122.735 120.570 0.024 0.000 2.179 152 I HA -0.165 4.137 4.170 0.219 0.000 0.242 152 I C 2.292 178.462 176.117 0.089 0.000 1.088 152 I CA 1.584 62.895 61.300 0.018 0.000 1.357 152 I CB -0.414 37.574 38.000 -0.020 0.000 1.051 152 I HN 0.477 nan 8.210 nan 0.000 0.409 153 I N -1.854 118.773 120.570 0.094 0.000 2.546 153 I HA -0.254 4.048 4.170 0.219 0.000 0.255 153 I C 2.631 178.880 176.117 0.221 0.000 1.163 153 I CA 1.582 62.984 61.300 0.170 0.000 1.457 153 I CB -0.808 37.246 38.000 0.089 0.000 1.092 153 I HN 0.312 nan 8.210 nan 0.000 0.434 154 H N 1.891 121.051 119.070 0.151 0.000 2.395 154 H HA -0.055 4.629 4.556 0.213 0.000 0.299 154 H C 1.755 177.181 175.328 0.162 0.000 1.070 154 H CA 1.642 57.846 56.048 0.261 0.000 1.356 154 H CB 0.257 30.171 29.762 0.254 0.000 1.401 154 H HN 0.468 nan 8.280 nan 0.000 0.524 155 E N 0.487 120.818 120.200 0.219 0.000 2.216 155 E HA -0.060 4.422 4.350 0.219 0.000 0.192 155 E C 2.445 179.095 176.600 0.083 0.000 0.988 155 E CA 0.244 56.723 56.400 0.133 0.000 0.834 155 E CB 0.173 29.938 29.700 0.109 0.000 0.772 155 E HN 0.555 nan 8.360 nan 0.000 0.479 156 I N 0.166 120.812 120.570 0.127 0.000 2.614 156 I HA -0.147 4.155 4.170 0.219 0.000 0.258 156 I C 1.475 177.679 176.117 0.145 0.000 1.189 156 I CA 1.102 62.511 61.300 0.181 0.000 1.462 156 I CB -0.030 38.164 38.000 0.323 0.000 1.092 156 I HN 0.232 nan 8.210 nan 0.000 0.442 157 G N 0.410 109.259 108.800 0.081 0.000 2.154 157 G HA2 -0.185 3.906 3.960 0.219 0.000 0.186 157 G HA3 -0.185 3.906 3.960 0.219 0.000 0.186 157 G C 0.174 175.093 174.900 0.031 0.000 1.000 157 G CA -0.222 44.889 45.100 0.019 0.000 0.664 157 G HN 0.083 nan 8.290 nan 0.000 0.513 158 V N 1.881 121.858 119.914 0.106 0.000 2.521 158 V HA 0.338 4.589 4.120 0.219 0.000 0.286 158 V C -1.393 174.770 176.094 0.115 0.000 1.034 158 V CA -1.045 61.328 62.300 0.121 0.000 1.045 158 V CB 1.068 33.023 31.823 0.220 0.000 0.974 158 V HN 0.145 nan 8.190 nan 0.000 0.480 159 P HA 0.125 nan 4.420 nan 0.000 0.267 159 P C 0.401 177.476 177.300 -0.375 0.000 1.205 159 P CA 0.025 63.049 63.100 -0.126 0.000 0.765 159 P CB 0.837 32.450 31.700 -0.145 0.000 0.828 160 A N 3.493 126.013 122.820 -0.500 0.000 2.119 160 A HA -0.148 4.303 4.320 0.219 0.000 0.217 160 A C 1.478 178.672 177.584 -0.649 0.000 1.153 160 A CA 0.975 52.318 52.037 -1.158 0.000 0.692 160 A CB -1.107 17.562 19.000 -0.553 0.000 0.799 160 A HN 0.739 nan 8.150 nan 0.000 0.458 161 H N -0.406 118.456 119.070 -0.346 0.000 2.539 161 H HA 0.294 4.988 4.556 0.229 0.000 0.269 161 H C 0.539 175.772 175.328 -0.159 0.000 0.980 161 H CA 0.210 56.135 56.048 -0.204 0.000 1.152 161 H CB -0.737 28.949 29.762 -0.126 0.000 1.407 161 H HN 0.589 nan 8.280 nan 0.000 0.564 162 I N -1.806 118.429 120.570 -0.560 0.000 2.822 162 I HA 0.295 4.597 4.170 0.219 0.000 0.312 162 I C 0.869 176.807 176.117 -0.298 0.000 1.011 162 I CA -1.156 59.905 61.300 -0.398 0.000 1.105 162 I CB 2.197 39.977 38.000 -0.366 0.000 1.291 162 I HN -0.259 nan 8.210 nan 0.000 0.474 163 K N 2.574 122.761 120.400 -0.355 0.000 2.063 163 K HA -0.072 4.380 4.320 0.219 0.000 0.208 163 K C 1.927 178.042 176.600 -0.809 0.000 1.048 163 K CA 1.884 57.766 56.287 -0.676 0.000 0.928 163 K CB -0.517 31.585 32.500 -0.664 0.000 0.713 163 K HN 0.970 nan 8.250 nan 0.000 0.442 164 G N 0.263 108.837 108.800 -0.377 0.000 2.450 164 G HA2 -0.301 3.790 3.960 0.219 0.000 0.220 164 G HA3 -0.301 3.790 3.960 0.219 0.000 0.220 164 G C 1.356 176.220 174.900 -0.060 0.000 1.130 164 G CA 0.820 45.821 45.100 -0.164 0.000 0.760 164 G HN 0.336 nan 8.290 nan 0.000 0.557 165 Y N 0.470 120.651 120.300 -0.198 0.000 2.200 165 Y HA 0.029 4.733 4.550 0.258 0.000 0.290 165 Y C 2.460 178.317 175.900 -0.071 0.000 1.137 165 Y CA 1.272 59.315 58.100 -0.095 0.000 1.163 165 Y CB -0.110 38.295 38.460 -0.091 0.000 0.988 165 Y HN 0.117 nan 8.280 nan 0.000 0.518 166 L N -0.554 120.689 121.223 0.033 0.000 2.027 166 L HA -0.267 4.205 4.340 0.219 0.000 0.206 166 L C 1.996 178.898 176.870 0.053 0.000 1.074 166 L CA 1.980 56.800 54.840 -0.033 0.000 0.745 166 L CB -0.810 41.096 42.059 -0.255 0.000 0.898 166 L HN 0.411 nan 8.230 nan 0.000 0.433 167 Y N -0.391 119.872 120.300 -0.063 0.000 2.293 167 Y HA -0.262 4.385 4.550 0.163 0.000 0.291 167 Y C 2.701 178.633 175.900 0.053 0.000 1.137 167 Y CA 0.255 58.351 58.100 -0.007 0.000 1.202 167 Y CB -0.022 38.426 38.460 -0.020 0.000 0.990 167 Y HN 0.212 nan 8.280 nan 0.000 0.537 168 L N -0.058 121.272 121.223 0.179 0.000 2.017 168 L HA -0.237 4.234 4.340 0.219 0.000 0.208 168 L C 2.516 179.449 176.870 0.105 0.000 1.073 168 L CA 1.300 56.225 54.840 0.142 0.000 0.745 168 L CB -0.422 41.698 42.059 0.101 0.000 0.894 168 L HN 0.178 nan 8.230 nan 0.000 0.432 169 R N -0.340 120.183 120.500 0.038 0.000 2.103 169 R HA -0.188 4.284 4.340 0.219 0.000 0.242 169 R C 2.224 178.583 176.300 0.098 0.000 1.142 169 R CA 1.506 57.624 56.100 0.030 0.000 0.960 169 R CB -0.318 29.984 30.300 0.004 0.000 0.858 169 R HN 0.409 nan 8.270 nan 0.000 0.439 170 E N 0.367 120.662 120.200 0.159 0.000 2.047 170 E HA -0.132 4.350 4.350 0.219 0.000 0.191 170 E C 2.111 178.808 176.600 0.160 0.000 0.987 170 E CA 1.276 57.787 56.400 0.185 0.000 0.799 170 E CB -0.199 29.659 29.700 0.263 0.000 0.752 170 E HN 0.364 nan 8.360 nan 0.000 0.449 171 A N 1.271 124.194 122.820 0.171 0.000 1.898 171 A HA -0.127 4.325 4.320 0.219 0.000 0.216 171 A C 2.278 179.938 177.584 0.125 0.000 1.181 171 A CA 1.025 53.154 52.037 0.152 0.000 0.620 171 A CB -0.588 18.529 19.000 0.195 0.000 0.819 171 A HN 0.132 nan 8.150 nan 0.000 0.442 172 I N -0.399 120.244 120.570 0.121 0.000 2.353 172 I HA -0.202 4.100 4.170 0.219 0.000 0.248 172 I C 2.921 179.094 176.117 0.093 0.000 1.119 172 I CA 0.870 62.228 61.300 0.096 0.000 1.417 172 I CB -0.248 37.795 38.000 0.072 0.000 1.078 172 I HN 0.335 nan 8.210 nan 0.000 0.421 173 A N 0.539 123.411 122.820 0.086 0.000 1.902 173 A HA -0.228 4.224 4.320 0.219 0.000 0.217 173 A C 2.377 180.087 177.584 0.211 0.000 1.181 173 A CA 1.636 53.736 52.037 0.104 0.000 0.623 173 A CB -0.557 18.509 19.000 0.109 0.000 0.818 173 A HN 0.327 nan 8.150 nan 0.000 0.443 174 M N -0.868 118.839 119.600 0.179 0.000 2.132 174 M HA -0.120 4.492 4.480 0.219 0.000 0.263 174 M C 2.055 178.442 176.300 0.146 0.000 1.065 174 M CA 1.313 56.718 55.300 0.175 0.000 1.122 174 M CB -0.264 32.404 32.600 0.113 0.000 1.365 174 M HN 0.274 nan 8.290 nan 0.000 0.411 175 V N -0.867 119.113 119.914 0.110 0.000 2.548 175 V HA -0.261 3.991 4.120 0.219 0.000 0.249 175 V C 2.027 178.164 176.094 0.071 0.000 1.055 175 V CA 1.515 63.857 62.300 0.070 0.000 1.065 175 V CB -0.908 30.945 31.823 0.050 0.000 0.681 175 V HN 0.451 nan 8.190 nan 0.000 0.462 176 Y N 0.655 120.922 120.300 -0.056 0.000 2.165 176 Y HA -0.281 4.397 4.550 0.213 0.000 0.286 176 Y C 2.673 178.471 175.900 -0.170 0.000 1.155 176 Y CA 2.141 60.157 58.100 -0.141 0.000 1.164 176 Y CB -0.270 38.047 38.460 -0.240 0.000 0.978 176 Y HN 0.347 nan 8.280 nan 0.000 0.513 177 H N -0.892 118.228 119.070 0.083 0.000 2.436 177 H HA 0.072 4.759 4.556 0.218 0.000 0.294 177 H C -0.119 175.168 175.328 -0.067 0.000 1.048 177 H CA 1.416 57.448 56.048 -0.026 0.000 1.353 177 H CB 0.213 30.029 29.762 0.090 0.000 1.414 177 H HN 0.333 nan 8.280 nan 0.000 0.536 178 D N 0.303 120.750 120.400 0.079 0.000 2.429 178 D HA 0.082 4.854 4.640 0.219 0.000 0.255 178 D C 1.127 177.429 176.300 0.003 0.000 1.257 178 D CA -0.093 53.926 54.000 0.032 0.000 0.890 178 D CB 1.130 41.961 40.800 0.052 0.000 1.267 178 D HN 0.158 nan 8.370 nan 0.000 0.521 179 I N 1.443 121.996 120.570 -0.028 0.000 2.361 179 I HA -0.250 4.051 4.170 0.219 0.000 0.251 179 I C 2.301 178.403 176.117 -0.026 0.000 1.133 179 I CA 1.350 62.632 61.300 -0.031 0.000 1.413 179 I CB 0.285 38.256 38.000 -0.049 0.000 1.073 179 I HN 0.304 nan 8.210 nan 0.000 0.424 180 E N 0.872 121.057 120.200 -0.025 0.000 2.267 180 E HA -0.254 4.227 4.350 0.219 0.000 0.197 180 E C 2.059 178.642 176.600 -0.029 0.000 0.998 180 E CA 1.041 57.425 56.400 -0.025 0.000 0.830 180 E CB -0.612 29.075 29.700 -0.022 0.000 0.751 180 E HN 0.549 nan 8.360 nan 0.000 0.491 181 L N 0.689 121.897 121.223 -0.025 0.000 2.265 181 L HA -0.148 4.324 4.340 0.219 0.000 0.215 181 L C 2.473 179.307 176.870 -0.060 0.000 1.117 181 L CA 0.618 55.436 54.840 -0.037 0.000 0.782 181 L CB -0.390 41.655 42.059 -0.023 0.000 0.914 181 L HN 0.207 nan 8.230 nan 0.000 0.441 182 L N -0.348 120.845 121.223 -0.050 0.000 2.127 182 L HA -0.170 4.302 4.340 0.219 0.000 0.211 182 L C 2.575 179.404 176.870 -0.070 0.000 1.089 182 L CA 1.336 56.139 54.840 -0.062 0.000 0.757 182 L CB -1.005 41.029 42.059 -0.042 0.000 0.899 182 L HN 0.327 nan 8.230 nan 0.000 0.434 183 G N -1.045 107.722 108.800 -0.055 0.000 2.498 183 G HA2 -0.196 3.896 3.960 0.219 0.000 0.219 183 G HA3 -0.196 3.896 3.960 0.219 0.000 0.219 183 G C 1.136 176.001 174.900 -0.058 0.000 1.119 183 G CA 0.956 46.026 45.100 -0.050 0.000 0.766 183 G HN 0.510 nan 8.290 nan 0.000 0.552 184 S N -0.971 114.684 115.700 -0.076 0.000 2.902 184 S HA 0.292 4.893 4.470 0.219 0.000 0.250 184 S C 1.406 175.927 174.600 -0.133 0.000 1.046 184 S CA -0.440 57.713 58.200 -0.079 0.000 1.069 184 S CB 0.093 63.258 63.200 -0.058 0.000 0.967 184 S HN 0.211 nan 8.310 nan 0.000 0.530 185 I N 2.686 123.139 120.570 -0.196 0.000 2.264 185 I HA -0.237 4.065 4.170 0.219 0.000 0.248 185 I C 2.516 178.311 176.117 -0.537 0.000 1.111 185 I CA 2.104 63.166 61.300 -0.398 0.000 1.382 185 I CB -0.167 37.567 38.000 -0.443 0.000 1.060 185 I HN 0.656 nan 8.210 nan 0.000 0.418 186 T N -2.326 112.078 114.554 -0.251 0.000 2.985 186 T HA -0.030 4.451 4.350 0.219 0.000 0.266 186 T C 1.683 176.391 174.700 0.013 0.000 1.076 186 T CA 0.479 62.561 62.100 -0.029 0.000 1.135 186 T CB -0.034 68.880 68.868 0.076 0.000 0.890 186 T HN 0.181 nan 8.240 nan 0.000 0.480 187 K N 0.227 120.605 120.400 -0.036 0.000 2.354 187 K HA 0.435 4.887 4.320 0.219 0.000 0.194 187 K C 1.531 178.119 176.600 -0.020 0.000 1.038 187 K CA 0.172 56.452 56.287 -0.011 0.000 1.052 187 K CB 0.746 33.238 32.500 -0.013 0.000 0.861 187 K HN 0.356 nan 8.250 nan 0.000 0.535 188 V N 0.126 120.010 119.914 -0.050 0.000 3.278 188 V HA 0.078 4.330 4.120 0.219 0.000 0.215 188 V C 1.888 177.954 176.094 -0.047 0.000 1.287 188 V CA 0.083 62.358 62.300 -0.042 0.000 1.302 188 V CB -0.134 31.661 31.823 -0.046 0.000 1.228 188 V HN 0.010 nan 8.190 nan 0.000 0.523 189 L N -0.679 120.481 121.223 -0.104 0.000 2.027 189 L HA -0.160 4.311 4.340 0.219 0.000 0.206 189 L C 2.456 179.325 176.870 -0.003 0.000 1.074 189 L CA 2.076 56.864 54.840 -0.086 0.000 0.745 189 L CB -0.306 41.661 42.059 -0.154 0.000 0.898 189 L HN 0.404 nan 8.230 nan 0.000 0.433 190 Y N -0.077 120.212 120.300 -0.017 0.000 2.128 190 Y HA -0.203 4.444 4.550 0.162 0.000 0.284 190 Y C -0.188 175.680 175.900 -0.054 0.000 1.154 190 Y CA 0.826 58.900 58.100 -0.043 0.000 1.149 190 Y CB -1.676 36.761 38.460 -0.038 0.000 0.976 190 Y HN 0.313 nan 8.280 nan 0.000 0.505 191 P HA -0.136 nan 4.420 nan 0.000 0.218 191 P C 0.658 177.972 177.300 0.024 0.000 1.148 191 P CA 1.844 64.973 63.100 0.049 0.000 0.822 191 P CB 0.002 31.721 31.700 0.032 0.000 0.784 192 D N -0.831 119.584 120.400 0.025 0.000 2.097 192 D HA -0.091 4.680 4.640 0.219 0.000 0.197 192 D C 2.022 178.329 176.300 0.012 0.000 0.984 192 D CA 0.911 54.918 54.000 0.011 0.000 0.826 192 D CB -0.718 40.089 40.800 0.012 0.000 0.973 192 D HN 0.162 nan 8.370 nan 0.000 0.460 193 I N 0.963 121.556 120.570 0.038 0.000 2.179 193 I HA -0.262 4.040 4.170 0.219 0.000 0.242 193 I C 2.419 178.545 176.117 0.015 0.000 1.088 193 I CA 1.069 62.402 61.300 0.056 0.000 1.357 193 I CB -0.320 37.685 38.000 0.009 0.000 1.051 193 I HN -0.061 nan 8.210 nan 0.000 0.409 194 A N 0.817 123.610 122.820 -0.045 0.000 1.908 194 A HA -0.270 4.181 4.320 0.219 0.000 0.218 194 A C 2.420 180.005 177.584 0.002 0.000 1.181 194 A CA 2.011 54.021 52.037 -0.044 0.000 0.627 194 A CB -0.546 18.430 19.000 -0.040 0.000 0.818 194 A HN 0.399 nan 8.150 nan 0.000 0.445 195 K N -0.055 120.338 120.400 -0.011 0.000 2.103 195 K HA -0.139 4.312 4.320 0.219 0.000 0.204 195 K C 2.110 178.676 176.600 -0.057 0.000 1.052 195 K CA 1.591 57.865 56.287 -0.021 0.000 0.945 195 K CB -0.185 32.301 32.500 -0.023 0.000 0.722 195 K HN 0.444 nan 8.250 nan 0.000 0.443 196 K N -0.344 119.990 120.400 -0.109 0.000 2.147 196 K HA -0.155 4.296 4.320 0.219 0.000 0.205 196 K C 0.768 177.131 176.600 -0.396 0.000 1.049 196 K CA 1.375 57.489 56.287 -0.288 0.000 0.936 196 K CB -0.006 32.238 32.500 -0.427 0.000 0.722 196 K HN 0.237 nan 8.250 nan 0.000 0.446 197 Y N 0.478 120.793 120.300 0.025 0.000 2.555 197 Y HA 0.190 4.873 4.550 0.221 0.000 0.259 197 Y C 0.073 176.005 175.900 0.054 0.000 1.179 197 Y CA -0.504 57.638 58.100 0.070 0.000 1.230 197 Y CB 0.479 39.033 38.460 0.157 0.000 1.146 197 Y HN 0.135 nan 8.280 nan 0.000 0.526 198 N N 1.277 120.039 118.700 0.103 0.000 2.738 198 N HA -0.202 4.669 4.740 0.219 0.000 0.249 198 N C -0.164 175.394 175.510 0.080 0.000 1.047 198 N CA 1.339 54.433 53.050 0.072 0.000 0.707 198 N CB -0.653 37.876 38.487 0.070 0.000 0.937 198 N HN 0.479 nan 8.380 nan 0.000 0.545 199 T N -1.930 112.667 114.554 0.071 0.000 2.550 199 T HA 0.659 5.140 4.350 0.219 0.000 0.256 199 T C -0.309 174.400 174.700 0.015 0.000 0.866 199 T CA 0.587 62.718 62.100 0.053 0.000 1.163 199 T CB 1.366 70.286 68.868 0.087 0.000 1.460 199 T HN 0.298 nan 8.240 nan 0.000 0.498 200 T N -0.969 113.583 114.554 -0.003 0.000 2.930 200 T HA 0.748 5.229 4.350 0.219 0.000 0.290 200 T C 1.308 175.984 174.700 -0.039 0.000 1.052 200 T CA -0.112 61.980 62.100 -0.014 0.000 1.017 200 T CB 1.240 70.104 68.868 -0.007 0.000 1.137 200 T HN 0.698 nan 8.240 nan 0.000 0.511 201 A N 1.200 124.009 122.820 -0.018 0.000 1.933 201 A HA 0.022 4.473 4.320 0.219 0.000 0.218 201 A C 2.443 179.982 177.584 -0.074 0.000 1.175 201 A CA 1.941 53.973 52.037 -0.008 0.000 0.628 201 A CB -1.397 17.644 19.000 0.068 0.000 0.814 201 A HN 0.803 nan 8.150 nan 0.000 0.444 202 S N -0.534 115.136 115.700 -0.050 0.000 2.383 202 S HA -0.126 4.475 4.470 0.219 0.000 0.227 202 S C 2.048 176.594 174.600 -0.091 0.000 1.026 202 S CA 1.298 59.457 58.200 -0.068 0.000 0.981 202 S CB -0.265 62.916 63.200 -0.032 0.000 0.818 202 S HN 0.617 nan 8.310 nan 0.000 0.472 203 R N 0.481 120.943 120.500 -0.064 0.000 2.092 203 R HA -0.007 4.464 4.340 0.219 0.000 0.231 203 R C 2.211 178.488 176.300 -0.038 0.000 1.119 203 R CA 1.055 57.134 56.100 -0.035 0.000 0.970 203 R CB -0.588 29.715 30.300 0.006 0.000 0.864 203 R HN 0.235 nan 8.270 nan 0.000 0.440 204 V N 1.417 121.247 119.914 -0.139 0.000 2.261 204 V HA -0.254 3.997 4.120 0.219 0.000 0.246 204 V C 2.501 178.400 176.094 -0.323 0.000 1.047 204 V CA 1.862 64.009 62.300 -0.256 0.000 1.015 204 V CB -0.511 31.048 31.823 -0.440 0.000 0.642 204 V HN 0.357 nan 8.190 nan 0.000 0.446 205 E N 0.492 120.330 120.200 -0.604 0.000 2.097 205 E HA -0.288 4.193 4.350 0.219 0.000 0.196 205 E C 2.413 178.842 176.600 -0.285 0.000 1.000 205 E CA 1.916 57.876 56.400 -0.734 0.000 0.804 205 E CB -0.160 29.180 29.700 -0.601 0.000 0.740 205 E HN 0.515 nan 8.360 nan 0.000 0.454 206 R N -0.411 119.991 120.500 -0.162 0.000 2.119 206 R HA 0.005 4.477 4.340 0.219 0.000 0.222 206 R C 2.290 178.579 176.300 -0.019 0.000 1.088 206 R CA 0.999 57.055 56.100 -0.073 0.000 0.984 206 R CB -0.139 30.127 30.300 -0.056 0.000 0.884 206 R HN 0.151 nan 8.270 nan 0.000 0.447 207 A N 0.910 123.733 122.820 0.005 0.000 1.898 207 A HA -0.107 4.345 4.320 0.219 0.000 0.216 207 A C 2.055 179.666 177.584 0.045 0.000 1.181 207 A CA 1.084 53.147 52.037 0.044 0.000 0.620 207 A CB -0.372 18.686 19.000 0.096 0.000 0.819 207 A HN 0.308 nan 8.150 nan 0.000 0.442 208 I N -1.147 119.436 120.570 0.022 0.000 2.252 208 I HA -0.220 4.081 4.170 0.219 0.000 0.245 208 I C 2.694 178.754 176.117 -0.094 0.000 1.102 208 I CA 1.564 62.848 61.300 -0.026 0.000 1.385 208 I CB -0.228 37.769 38.000 -0.004 0.000 1.064 208 I HN 0.353 nan 8.210 nan 0.000 0.414 209 R N 0.102 120.557 120.500 -0.076 0.000 2.096 209 R HA -0.261 4.211 4.340 0.219 0.000 0.235 209 R C 2.468 178.729 176.300 -0.064 0.000 1.127 209 R CA 1.804 57.852 56.100 -0.088 0.000 0.968 209 R CB -0.342 29.919 30.300 -0.064 0.000 0.861 209 R HN 0.410 nan 8.270 nan 0.000 0.440 210 H N -0.126 118.885 119.070 -0.097 0.000 2.321 210 H HA -0.011 4.673 4.556 0.213 0.000 0.300 210 H C 1.718 176.992 175.328 -0.090 0.000 1.087 210 H CA 2.118 58.118 56.048 -0.079 0.000 1.319 210 H CB -0.215 29.504 29.762 -0.071 0.000 1.379 210 H HN 0.328 nan 8.280 nan 0.000 0.501 211 A N 0.765 123.487 122.820 -0.164 0.000 1.883 211 A HA -0.123 4.328 4.320 0.219 0.000 0.217 211 A C 2.587 180.018 177.584 -0.255 0.000 1.186 211 A CA 1.776 53.684 52.037 -0.214 0.000 0.624 211 A CB -0.879 18.053 19.000 -0.113 0.000 0.822 211 A HN 0.540 nan 8.150 nan 0.000 0.444 212 I N -0.725 119.663 120.570 -0.304 0.000 2.252 212 I HA -0.220 4.081 4.170 0.219 0.000 0.245 212 I C 2.549 178.576 176.117 -0.149 0.000 1.102 212 I CA 1.745 62.832 61.300 -0.355 0.000 1.385 212 I CB -0.238 37.461 38.000 -0.502 0.000 1.064 212 I HN 0.440 nan 8.210 nan 0.000 0.414 213 E N 1.053 121.162 120.200 -0.151 0.000 2.072 213 E HA -0.145 4.337 4.350 0.219 0.000 0.191 213 E C 2.107 178.700 176.600 -0.012 0.000 0.985 213 E CA 1.313 57.685 56.400 -0.045 0.000 0.801 213 E CB -0.229 29.429 29.700 -0.070 0.000 0.750 213 E HN 0.219 nan 8.360 nan 0.000 0.452 214 V N 0.994 120.802 119.914 -0.175 0.000 2.295 214 V HA -0.281 3.971 4.120 0.219 0.000 0.246 214 V C 2.424 178.501 176.094 -0.028 0.000 1.049 214 V CA 1.953 64.164 62.300 -0.149 0.000 1.024 214 V CB -1.042 30.611 31.823 -0.283 0.000 0.648 214 V HN 0.482 nan 8.190 nan 0.000 0.447 215 A N -0.857 121.961 122.820 -0.002 0.000 1.908 215 A HA -0.282 4.170 4.320 0.219 0.000 0.218 215 A C 2.177 179.853 177.584 0.154 0.000 1.181 215 A CA 1.937 54.019 52.037 0.075 0.000 0.627 215 A CB -0.840 18.229 19.000 0.114 0.000 0.818 215 A HN 0.777 nan 8.150 nan 0.000 0.445 216 W N 1.529 122.811 121.300 -0.030 0.000 2.358 216 W HA -0.192 4.600 4.660 0.220 0.000 0.303 216 W C 2.180 178.696 176.519 -0.007 0.000 1.208 216 W CA 1.998 59.341 57.345 -0.004 0.000 1.274 216 W CB -0.097 29.352 29.460 -0.020 0.000 1.138 216 W HN 0.519 nan 8.180 nan 0.000 0.515 217 S N 0.058 115.801 115.700 0.071 0.000 2.562 217 S HA 0.055 4.657 4.470 0.219 0.000 0.221 217 S C 1.425 175.983 174.600 -0.071 0.000 0.975 217 S CA 0.124 58.306 58.200 -0.029 0.000 0.918 217 S CB -0.304 62.922 63.200 0.044 0.000 0.772 217 S HN 0.244 nan 8.310 nan 0.000 0.531 218 R N 1.127 121.589 120.500 -0.062 0.000 2.310 218 R HA 0.285 4.757 4.340 0.219 0.000 0.202 218 R C 1.606 177.862 176.300 -0.073 0.000 0.933 218 R CA 0.526 56.593 56.100 -0.053 0.000 1.054 218 R CB -0.216 30.065 30.300 -0.031 0.000 0.985 218 R HN 0.596 nan 8.270 nan 0.000 0.489 219 G N 1.308 110.034 108.800 -0.124 0.000 2.947 219 G HA2 -0.367 3.724 3.960 0.219 0.000 0.251 219 G HA3 -0.367 3.724 3.960 0.219 0.000 0.251 219 G C 0.175 175.006 174.900 -0.114 0.000 1.481 219 G CA 0.071 45.097 45.100 -0.123 0.000 1.006 219 G HN 0.342 nan 8.290 nan 0.000 0.561 220 N N -0.602 118.061 118.700 -0.062 0.000 2.681 220 N HA -0.223 4.648 4.740 0.219 0.000 0.250 220 N C 1.245 176.740 175.510 -0.025 0.000 1.133 220 N CA 1.582 54.615 53.050 -0.029 0.000 0.732 220 N CB -0.782 37.701 38.487 -0.005 0.000 1.107 220 N HN 1.556 nan 8.380 nan 0.000 0.559 221 L N -1.910 119.277 121.223 -0.060 0.000 2.611 221 L HA 0.263 4.735 4.340 0.219 0.000 0.229 221 L C 1.498 178.362 176.870 -0.009 0.000 1.137 221 L CA 0.597 55.405 54.840 -0.054 0.000 0.901 221 L CB 0.053 42.042 42.059 -0.118 0.000 1.098 221 L HN 0.189 nan 8.230 nan 0.000 0.456 222 E N -0.971 119.226 120.200 -0.006 0.000 2.318 222 E HA 0.038 4.519 4.350 0.219 0.000 0.193 222 E C 1.530 178.137 176.600 0.011 0.000 0.998 222 E CA 0.627 57.030 56.400 0.004 0.000 0.859 222 E CB -0.048 29.649 29.700 -0.004 0.000 0.812 222 E HN 0.483 nan 8.360 nan 0.000 0.492 223 S N 0.292 116.001 115.700 0.014 0.000 2.535 223 S HA 0.256 4.858 4.470 0.219 0.000 0.214 223 S C 1.580 176.197 174.600 0.028 0.000 0.980 223 S CA -0.196 58.012 58.200 0.014 0.000 0.907 223 S CB 0.213 63.425 63.200 0.020 0.000 0.790 223 S HN 0.168 nan 8.310 nan 0.000 0.510 224 I N 0.437 121.051 120.570 0.073 0.000 3.941 224 I HA 0.103 4.405 4.170 0.219 0.000 0.321 224 I C 2.028 178.244 176.117 0.165 0.000 1.284 224 I CA 0.336 61.737 61.300 0.167 0.000 1.226 224 I CB 0.321 38.459 38.000 0.230 0.000 1.045 224 I HN 0.236 nan 8.210 nan 0.000 0.420 225 S N -0.374 115.383 115.700 0.096 0.000 2.483 225 S HA -0.053 4.549 4.470 0.219 0.000 0.221 225 S C 1.895 176.527 174.600 0.053 0.000 1.030 225 S CA 0.907 59.170 58.200 0.107 0.000 0.925 225 S CB -0.017 63.249 63.200 0.111 0.000 0.795 225 S HN 0.331 nan 8.310 nan 0.000 0.511 226 S N 0.069 115.773 115.700 0.006 0.000 2.634 226 S HA 0.280 4.881 4.470 0.219 0.000 0.221 226 S C 1.057 175.590 174.600 -0.112 0.000 0.952 226 S CA -0.194 57.987 58.200 -0.031 0.000 0.930 226 S CB 0.009 63.195 63.200 -0.023 0.000 0.780 226 S HN 0.406 nan 8.310 nan 0.000 0.498 227 L N -0.595 120.507 121.223 -0.202 0.000 2.713 227 L HA 0.598 5.069 4.340 0.219 0.000 0.223 227 L C 0.047 176.508 176.870 -0.681 0.000 1.040 227 L CA 1.026 55.556 54.840 -0.516 0.000 0.894 227 L CB -0.168 41.455 42.059 -0.727 0.000 1.361 227 L HN 0.391 nan 8.230 nan 0.000 0.490 228 F N 0.194 120.149 119.950 0.008 0.000 2.772 228 F HA 0.677 5.330 4.527 0.211 0.000 0.316 228 F C 0.976 176.779 175.800 0.006 0.000 1.114 228 F CA -0.288 57.712 58.000 -0.001 0.000 1.191 228 F CB -0.005 38.989 39.000 -0.009 0.000 1.065 228 F HN 0.062 nan 8.300 nan 0.000 0.534 229 G N 0.628 109.516 108.800 0.148 0.000 2.767 229 G HA2 -0.333 3.758 3.960 0.219 0.000 0.686 229 G HA3 -0.333 3.758 3.960 0.219 0.000 0.686 229 G C 0.388 175.359 174.900 0.119 0.000 1.213 229 G CA -0.249 44.928 45.100 0.127 0.000 0.803 229 G HN 0.481 nan 8.290 nan 0.000 0.603 230 Y N 0.358 120.699 120.300 0.068 0.000 2.228 230 Y HA -0.101 4.582 4.550 0.222 0.000 0.285 230 Y C 2.627 178.573 175.900 0.077 0.000 1.178 230 Y CA 2.545 60.681 58.100 0.060 0.000 1.202 230 Y CB -0.597 37.885 38.460 0.037 0.000 0.974 230 Y HN 0.618 nan 8.280 nan 0.000 0.527 231 T N -0.010 114.037 114.554 -0.845 0.000 3.051 231 T HA -0.015 4.467 4.350 0.219 0.000 0.269 231 T C 1.377 175.952 174.700 -0.208 0.000 1.127 231 T CA 1.201 62.862 62.100 -0.732 0.000 1.107 231 T CB -0.378 68.067 68.868 -0.706 0.000 0.898 231 T HN 0.347 nan 8.240 nan 0.000 0.517 232 V N -0.139 119.743 119.914 -0.053 0.000 3.644 232 V HA 0.188 4.440 4.120 0.219 0.000 0.267 232 V C 2.146 178.387 176.094 0.246 0.000 1.277 232 V CA 0.641 62.994 62.300 0.089 0.000 1.096 232 V CB 0.401 32.287 31.823 0.105 0.000 0.828 232 V HN 0.353 nan 8.190 nan 0.000 0.446 233 S N -0.204 115.591 115.700 0.158 0.000 2.524 233 S HA 0.103 4.705 4.470 0.219 0.000 0.216 233 S C 0.997 175.593 174.600 -0.006 0.000 0.987 233 S CA 0.827 59.099 58.200 0.120 0.000 0.909 233 S CB 0.736 64.001 63.200 0.109 0.000 0.781 233 S HN 0.393 nan 8.310 nan 0.000 0.521 234 V N 1.154 121.117 119.914 0.083 0.000 3.028 234 V HA 0.477 4.728 4.120 0.219 0.000 0.418 234 V C -0.392 175.789 176.094 0.145 0.000 1.433 234 V CA -0.336 61.998 62.300 0.057 0.000 1.543 234 V CB 0.274 32.146 31.823 0.082 0.000 1.329 234 V HN 0.279 nan 8.190 nan 0.000 0.646 235 S N 0.525 116.390 115.700 0.275 0.000 2.655 235 S HA 0.403 5.005 4.470 0.219 0.000 0.265 235 S C 0.900 175.729 174.600 0.382 0.000 1.240 235 S CA -0.142 58.222 58.200 0.273 0.000 0.986 235 S CB 1.854 65.188 63.200 0.223 0.000 0.985 235 S HN 0.639 nan 8.310 nan 0.000 0.562 236 K N 0.626 121.170 120.400 0.241 0.000 2.099 236 K HA 0.354 4.806 4.320 0.219 0.000 0.203 236 K C 0.463 177.207 176.600 0.240 0.000 1.047 236 K CA 0.660 57.076 56.287 0.215 0.000 0.963 236 K CB -0.108 32.459 32.500 0.112 0.000 0.759 236 K HN 0.620 nan 8.250 nan 0.000 0.451 237 A N 1.267 124.142 122.820 0.091 0.000 2.281 237 A HA 0.420 4.872 4.320 0.219 0.000 0.329 237 A C -0.806 176.496 177.584 -0.470 0.000 1.122 237 A CA -0.763 51.230 52.037 -0.074 0.000 0.850 237 A CB 0.481 19.421 19.000 -0.101 0.000 1.207 237 A HN 0.238 nan 8.150 nan 0.000 0.495 238 K N 1.021 120.836 120.400 -0.974 0.000 2.219 238 K HA 0.346 4.798 4.320 0.219 0.000 0.258 238 K C -2.574 173.554 176.600 -0.787 0.000 1.008 238 K CA -1.119 54.151 56.287 -1.695 0.000 0.928 238 K CB -0.198 31.492 32.500 -1.350 0.000 0.983 238 K HN 0.341 nan 8.250 nan 0.000 0.484 239 P HA -0.077 nan 4.420 nan 0.000 0.267 239 P C -0.020 177.158 177.300 -0.202 0.000 1.201 239 P CA 0.073 63.006 63.100 -0.278 0.000 0.775 239 P CB 0.064 31.677 31.700 -0.144 0.000 0.854 240 T N -0.811 113.669 114.554 -0.122 0.000 2.701 240 T HA 0.047 4.529 4.350 0.219 0.000 0.303 240 T C 1.313 176.001 174.700 -0.021 0.000 1.030 240 T CA -0.165 61.889 62.100 -0.077 0.000 1.010 240 T CB 0.056 68.897 68.868 -0.045 0.000 1.007 240 T HN 0.187 nan 8.240 nan 0.000 0.532 241 N N 0.350 119.055 118.700 0.008 0.000 2.120 241 N HA -0.069 4.802 4.740 0.219 0.000 0.188 241 N C 2.252 177.836 175.510 0.124 0.000 1.024 241 N CA 1.466 54.559 53.050 0.073 0.000 0.852 241 N CB -0.844 37.729 38.487 0.144 0.000 1.003 241 N HN 0.603 nan 8.380 nan 0.000 0.424 242 S N 0.651 116.398 115.700 0.078 0.000 2.355 242 S HA -0.068 4.534 4.470 0.219 0.000 0.222 242 S C 1.730 176.347 174.600 0.028 0.000 1.031 242 S CA 0.836 59.063 58.200 0.046 0.000 0.993 242 S CB -0.170 63.034 63.200 0.008 0.000 0.859 242 S HN 0.375 nan 8.310 nan 0.000 0.453 243 E N 0.071 120.274 120.200 0.005 0.000 2.070 243 E HA -0.199 4.283 4.350 0.219 0.000 0.197 243 E C 1.760 178.335 176.600 -0.043 0.000 1.004 243 E CA 1.389 57.767 56.400 -0.036 0.000 0.805 243 E CB -0.242 29.420 29.700 -0.064 0.000 0.744 243 E HN 0.498 nan 8.360 nan 0.000 0.451 244 F N 1.012 120.880 119.950 -0.136 0.000 2.069 244 F HA -0.212 4.369 4.527 0.090 0.000 0.298 244 F C 2.032 177.777 175.800 -0.091 0.000 1.113 244 F CA 1.491 59.404 58.000 -0.145 0.000 1.214 244 F CB -0.081 38.863 39.000 -0.093 0.000 0.978 244 F HN -0.063 nan 8.300 nan 0.000 0.474 245 I N -0.014 120.672 120.570 0.194 0.000 2.202 245 I HA -0.292 4.010 4.170 0.219 0.000 0.242 245 I C 2.664 178.780 176.117 -0.000 0.000 1.091 245 I CA 1.176 62.547 61.300 0.120 0.000 1.368 245 I CB -0.908 37.182 38.000 0.150 0.000 1.058 245 I HN 0.216 nan 8.210 nan 0.000 0.410 246 A N 0.202 123.010 122.820 -0.021 0.000 1.940 246 A HA -0.252 4.200 4.320 0.219 0.000 0.219 246 A C 2.343 179.879 177.584 -0.080 0.000 1.176 246 A CA 1.797 53.809 52.037 -0.042 0.000 0.631 246 A CB -0.570 18.403 19.000 -0.045 0.000 0.814 246 A HN 0.361 nan 8.150 nan 0.000 0.446 247 M N -1.033 118.459 119.600 -0.179 0.000 2.077 247 M HA -0.105 4.506 4.480 0.219 0.000 0.261 247 M C 2.221 178.461 176.300 -0.100 0.000 1.070 247 M CA 1.850 56.999 55.300 -0.252 0.000 1.125 247 M CB -0.204 32.019 32.600 -0.629 0.000 1.339 247 M HN 0.358 nan 8.290 nan 0.000 0.409 248 V N 0.055 119.875 119.914 -0.156 0.000 2.343 248 V HA -0.205 4.047 4.120 0.219 0.000 0.247 248 V C 2.157 178.278 176.094 0.045 0.000 1.051 248 V CA 2.145 64.456 62.300 0.019 0.000 1.036 248 V CB -0.896 30.908 31.823 -0.031 0.000 0.654 248 V HN 0.474 nan 8.190 nan 0.000 0.451 249 A N 0.053 122.894 122.820 0.035 0.000 1.883 249 A HA -0.321 4.131 4.320 0.219 0.000 0.217 249 A C 1.998 179.649 177.584 0.112 0.000 1.186 249 A CA 2.455 54.554 52.037 0.104 0.000 0.624 249 A CB -1.158 17.895 19.000 0.089 0.000 0.822 249 A HN 0.792 nan 8.150 nan 0.000 0.444 250 D N -0.761 119.671 120.400 0.054 0.000 2.104 250 D HA -0.225 4.546 4.640 0.219 0.000 0.194 250 D C 1.970 178.313 176.300 0.072 0.000 0.994 250 D CA 1.812 55.839 54.000 0.045 0.000 0.830 250 D CB -0.143 40.669 40.800 0.019 0.000 0.959 250 D HN 0.472 nan 8.370 nan 0.000 0.452 251 K N -0.485 119.975 120.400 0.099 0.000 2.160 251 K HA -0.152 4.300 4.320 0.219 0.000 0.206 251 K C 2.085 178.725 176.600 0.067 0.000 1.047 251 K CA 0.995 57.337 56.287 0.091 0.000 0.930 251 K CB -0.086 32.483 32.500 0.116 0.000 0.720 251 K HN 0.259 nan 8.250 nan 0.000 0.450 252 L N 0.471 121.750 121.223 0.094 0.000 2.127 252 L HA -0.069 4.403 4.340 0.219 0.000 0.203 252 L C 2.480 179.470 176.870 0.200 0.000 1.080 252 L CA 0.929 55.829 54.840 0.100 0.000 0.768 252 L CB -0.251 41.832 42.059 0.040 0.000 0.924 252 L HN 0.198 nan 8.230 nan 0.000 0.444 253 R N -0.499 120.150 120.500 0.248 0.000 2.189 253 R HA -0.055 4.416 4.340 0.219 0.000 0.218 253 R C 1.769 178.113 176.300 0.073 0.000 1.074 253 R CA 0.548 56.752 56.100 0.173 0.000 0.991 253 R CB -0.232 30.038 30.300 -0.050 0.000 0.883 253 R HN 0.201 nan 8.270 nan 0.000 0.457 254 L N 2.059 123.318 121.223 0.059 0.000 1.932 254 L HA -0.023 4.449 4.340 0.219 0.000 0.213 254 L C 1.609 178.500 176.870 0.035 0.000 1.108 254 L CA 1.466 56.326 54.840 0.035 0.000 0.778 254 L CB -1.244 40.833 42.059 0.030 0.000 0.891 254 L HN 0.402 nan 8.230 nan 0.000 0.436 255 E N 0.000 120.218 120.200 0.030 0.000 2.725 255 E HA 0.000 4.482 4.350 0.219 0.000 0.291 255 E CA 0.000 56.412 56.400 0.020 0.000 0.976 255 E CB 0.000 29.704 29.700 0.006 0.000 0.812 255 E HN 0.000 nan 8.360 nan 0.000 0.440