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 1w70_1_A DATA FIRST_RESID 169 DATA SEQUENCE LIKHMRAEAL FDFTGNSKLE LNFKAGDVIF LLSRINKDWL EGTVRGATGI DATA SEQUENCE FPLSFVKILK 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 169 L HA 0.000 nan 4.340 nan 0.000 0.249 169 L C 0.000 176.871 176.870 0.002 0.000 1.165 169 L CA 0.000 54.846 54.840 0.011 0.000 0.813 169 L CB 0.000 42.071 42.059 0.020 0.000 0.961 170 I N 2.985 123.565 120.570 0.016 0.000 2.752 170 I HA 0.081 4.251 4.170 0.000 0.000 0.287 170 I C -0.131 175.991 176.117 0.007 0.000 1.188 170 I CA 0.237 61.544 61.300 0.011 0.000 1.427 170 I CB 0.333 38.356 38.000 0.038 0.000 1.365 170 I HN 0.353 nan 8.210 nan 0.000 0.585 171 K N 4.443 124.812 120.400 -0.051 0.000 2.375 171 K HA 0.373 4.693 4.320 0.000 0.000 0.249 171 K C -0.195 176.377 176.600 -0.046 0.000 0.942 171 K CA -0.943 55.269 56.287 -0.125 0.000 0.806 171 K CB 1.378 33.618 32.500 -0.433 0.000 1.227 171 K HN 0.592 nan 8.250 nan 0.000 0.430 172 H N -0.453 118.670 119.070 0.088 0.000 2.861 172 H HA -0.170 4.386 4.556 -0.000 0.000 0.289 172 H C -0.555 174.814 175.328 0.068 0.000 1.176 172 H CA 0.826 56.926 56.048 0.087 0.000 1.146 172 H CB -1.833 27.962 29.762 0.056 0.000 1.330 172 H HN 0.503 nan 8.280 nan 0.000 0.379 173 M N 0.176 119.882 119.600 0.176 0.000 2.395 173 M HA 0.535 5.015 4.480 0.000 0.000 0.307 173 M C 0.181 176.498 176.300 0.028 0.000 1.091 173 M CA -0.288 55.062 55.300 0.084 0.000 0.919 173 M CB 2.849 35.487 32.600 0.064 0.000 1.662 173 M HN 0.068 nan 8.290 nan 0.000 0.440 174 R N 0.952 121.416 120.500 -0.060 0.000 2.808 174 R HA 0.926 5.267 4.340 0.000 0.000 0.272 174 R C -1.387 174.819 176.300 -0.157 0.000 0.995 174 R CA -0.964 55.016 56.100 -0.201 0.000 0.917 174 R CB 2.338 32.425 30.300 -0.353 0.000 1.217 174 R HN 0.760 nan 8.270 nan 0.000 0.471 175 A N 0.754 123.447 122.820 -0.211 0.000 2.469 175 A HA 0.522 4.842 4.320 0.000 0.000 0.299 175 A C -1.378 176.052 177.584 -0.256 0.000 1.098 175 A CA -0.625 51.311 52.037 -0.167 0.000 0.737 175 A CB 1.912 20.861 19.000 -0.085 0.000 1.312 175 A HN 0.742 nan 8.150 nan 0.000 0.414 176 E N 1.114 121.189 120.200 -0.209 0.000 2.171 176 E HA 0.597 4.947 4.350 0.000 0.000 0.271 176 E C -0.147 176.312 176.600 -0.234 0.000 0.916 176 E CA -0.786 55.477 56.400 -0.228 0.000 0.774 176 E CB 1.594 31.196 29.700 -0.163 0.000 1.128 176 E HN 0.948 nan 8.360 nan 0.000 0.403 177 A N 4.930 127.566 122.820 -0.307 0.000 2.488 177 A HA 0.130 4.450 4.320 0.000 0.000 0.249 177 A C 0.669 178.191 177.584 -0.103 0.000 1.083 177 A CA 0.021 51.923 52.037 -0.224 0.000 0.768 177 A CB 0.169 19.038 19.000 -0.220 0.000 1.017 177 A HN 0.864 nan 8.150 nan 0.000 0.496 178 L N 1.208 122.383 121.223 -0.079 0.000 2.416 178 L HA 0.250 4.591 4.340 0.000 0.000 0.216 178 L C -0.470 175.947 176.870 -0.754 0.000 1.098 178 L CA 0.528 55.127 54.840 -0.402 0.000 0.840 178 L CB -0.134 41.656 42.059 -0.449 0.000 0.981 178 L HN 0.698 nan 8.230 nan 0.000 0.462 179 F N -1.923 118.097 119.950 0.117 0.000 2.662 179 F HA 0.340 4.867 4.527 0.000 0.000 0.312 179 F C -0.352 175.662 175.800 0.357 0.000 1.113 179 F CA -1.435 56.639 58.000 0.124 0.000 0.951 179 F CB 0.786 39.718 39.000 -0.114 0.000 1.344 179 F HN -0.307 nan 8.300 nan 0.000 0.462 180 D N 0.813 121.496 120.400 0.471 0.000 2.372 180 D HA 0.272 4.913 4.640 0.000 0.000 0.243 180 D C -1.170 175.380 176.300 0.417 0.000 1.121 180 D CA 0.542 54.761 54.000 0.366 0.000 0.898 180 D CB 0.782 41.706 40.800 0.207 0.000 1.202 180 D HN 0.319 nan 8.370 nan 0.000 0.428 181 F N 0.697 120.533 119.950 -0.191 0.000 2.562 181 F HA 0.303 4.830 4.527 -0.000 0.000 0.319 181 F C -0.937 174.611 175.800 -0.419 0.000 1.154 181 F CA -0.500 57.234 58.000 -0.443 0.000 0.931 181 F CB 1.643 39.994 39.000 -1.082 0.000 1.198 181 F HN 0.018 nan 8.300 nan 0.000 0.444 182 T N 5.257 119.259 114.554 -0.920 0.000 2.791 182 T HA 0.587 4.937 4.350 0.000 0.000 0.288 182 T C 0.354 174.419 174.700 -1.059 0.000 0.999 182 T CA -0.481 61.175 62.100 -0.740 0.000 0.952 182 T CB 1.106 69.763 68.868 -0.352 0.000 0.938 182 T HN 0.866 nan 8.240 nan 0.000 0.444 183 G N 1.519 109.784 108.800 -0.892 0.000 2.599 183 G HA2 0.185 4.145 3.960 0.000 0.000 0.264 183 G HA3 0.185 4.145 3.960 0.000 0.000 0.264 183 G C 0.635 175.386 174.900 -0.249 0.000 1.200 183 G CA -0.632 44.127 45.100 -0.568 0.000 0.896 183 G HN 0.782 nan 8.290 nan 0.000 0.536 184 N N -1.250 117.388 118.700 -0.103 0.000 2.422 184 N HA 0.079 4.819 4.740 0.000 0.000 0.181 184 N C 0.592 176.076 175.510 -0.043 0.000 1.080 184 N CA 0.534 53.549 53.050 -0.059 0.000 0.893 184 N CB 0.221 38.698 38.487 -0.016 0.000 0.973 184 N HN 0.515 nan 8.380 nan 0.000 0.456 185 S N -1.240 114.441 115.700 -0.032 0.000 2.643 185 S HA 0.298 4.768 4.470 0.000 0.000 0.270 185 S C -0.157 174.441 174.600 -0.004 0.000 1.166 185 S CA -0.843 57.344 58.200 -0.021 0.000 0.815 185 S CB 1.485 64.672 63.200 -0.021 0.000 1.139 185 S HN -0.256 nan 8.310 nan 0.000 0.472 186 K N 0.113 120.514 120.400 0.001 0.000 2.555 186 K HA 0.161 4.481 4.320 0.000 0.000 0.193 186 K C 1.320 177.942 176.600 0.037 0.000 1.032 186 K CA 0.339 56.637 56.287 0.019 0.000 1.004 186 K CB -0.862 31.646 32.500 0.014 0.000 0.804 186 K HN 0.554 nan 8.250 nan 0.000 0.496 187 L N 0.908 122.147 121.223 0.028 0.000 2.341 187 L HA 0.014 4.354 4.340 0.000 0.000 0.214 187 L C 0.168 177.088 176.870 0.083 0.000 1.115 187 L CA 0.953 55.812 54.840 0.032 0.000 0.820 187 L CB 0.212 42.263 42.059 -0.013 0.000 0.944 187 L HN 0.036 nan 8.230 nan 0.000 0.452 188 E N -0.034 120.234 120.200 0.113 0.000 2.231 188 E HA 0.288 4.638 4.350 0.000 0.000 0.277 188 E C -1.139 175.619 176.600 0.264 0.000 0.999 188 E CA -0.854 55.696 56.400 0.250 0.000 0.827 188 E CB 1.993 31.867 29.700 0.289 0.000 1.101 188 E HN -0.056 nan 8.360 nan 0.000 0.393 189 L N 3.624 125.100 121.223 0.422 0.000 2.278 189 L HA 0.216 4.556 4.340 0.000 0.000 0.287 189 L C -0.759 176.298 176.870 0.312 0.000 1.072 189 L CA -0.276 54.790 54.840 0.377 0.000 0.819 189 L CB 0.223 42.582 42.059 0.500 0.000 1.176 189 L HN 0.364 nan 8.230 nan 0.000 0.435 190 N N 5.138 123.909 118.700 0.118 0.000 2.518 190 N HA 0.613 5.353 4.740 0.000 0.000 0.283 190 N C -0.854 174.704 175.510 0.079 0.000 1.119 190 N CA 0.048 53.057 53.050 -0.068 0.000 0.983 190 N CB 0.967 39.408 38.487 -0.077 0.000 1.139 190 N HN 0.480 nan 8.380 nan 0.000 0.465 191 F N -1.882 118.135 119.950 0.112 0.000 2.779 191 F HA 0.598 5.125 4.527 -0.000 0.000 0.316 191 F C -0.838 175.020 175.800 0.098 0.000 1.164 191 F CA -1.238 56.807 58.000 0.076 0.000 0.924 191 F CB 1.162 40.175 39.000 0.022 0.000 1.348 191 F HN 0.047 nan 8.300 nan 0.000 0.467 192 K N 0.922 121.561 120.400 0.398 0.000 2.267 192 K HA 0.796 5.116 4.320 0.000 0.000 0.246 192 K C -0.680 176.084 176.600 0.274 0.000 0.954 192 K CA -1.108 55.343 56.287 0.273 0.000 0.824 192 K CB 2.188 34.776 32.500 0.147 0.000 1.167 192 K HN 0.948 nan 8.250 nan 0.000 0.431 193 A N 0.772 123.717 122.820 0.209 0.000 2.567 193 A HA 0.350 4.670 4.320 0.000 0.000 0.240 193 A C 1.190 178.789 177.584 0.026 0.000 1.053 193 A CA 1.316 53.413 52.037 0.100 0.000 0.755 193 A CB -0.922 18.094 19.000 0.027 0.000 0.978 193 A HN 0.963 nan 8.150 nan 0.000 0.507 194 G N 2.102 110.882 108.800 -0.035 0.000 2.234 194 G HA2 -0.191 3.769 3.960 0.000 0.000 0.235 194 G HA3 -0.191 3.769 3.960 0.000 0.000 0.235 194 G C 0.009 174.870 174.900 -0.066 0.000 0.997 194 G CA 0.272 45.339 45.100 -0.056 0.000 0.623 194 G HN 0.830 nan 8.290 nan 0.000 0.514 195 D N 0.400 120.766 120.400 -0.056 0.000 2.382 195 D HA 0.439 5.079 4.640 0.000 0.000 0.240 195 D C 0.555 176.740 176.300 -0.192 0.000 1.146 195 D CA 0.149 54.100 54.000 -0.082 0.000 0.897 195 D CB 1.636 42.408 40.800 -0.046 0.000 1.197 195 D HN 0.196 nan 8.370 nan 0.000 0.432 196 V N 3.208 123.014 119.914 -0.181 0.000 2.370 196 V HA 0.310 4.430 4.120 0.000 0.000 0.279 196 V C 0.415 176.276 176.094 -0.389 0.000 1.029 196 V CA -0.590 61.524 62.300 -0.310 0.000 0.870 196 V CB 0.924 32.563 31.823 -0.306 0.000 0.984 196 V HN 0.315 nan 8.190 nan 0.000 0.451 197 I N 5.139 125.422 120.570 -0.478 0.000 2.359 197 I HA 0.415 4.586 4.170 0.000 0.000 0.294 197 I C -0.649 175.231 176.117 -0.396 0.000 0.987 197 I CA -0.254 60.816 61.300 -0.383 0.000 1.225 197 I CB 1.323 38.991 38.000 -0.553 0.000 1.366 197 I HN 0.397 nan 8.210 nan 0.000 0.466 198 F N 6.401 126.338 119.950 -0.021 0.000 2.404 198 F HA 0.358 4.886 4.527 0.002 0.000 0.358 198 F C 0.306 176.152 175.800 0.077 0.000 1.120 198 F CA -0.441 57.578 58.000 0.031 0.000 1.144 198 F CB 0.464 39.485 39.000 0.035 0.000 1.133 198 F HN 0.157 nan 8.300 nan 0.000 0.495 199 L N 4.814 126.140 121.223 0.172 0.000 2.426 199 L HA 0.182 4.522 4.340 0.000 0.000 0.271 199 L C 0.730 177.698 176.870 0.163 0.000 1.169 199 L CA -0.006 54.941 54.840 0.178 0.000 0.836 199 L CB 0.804 42.938 42.059 0.125 0.000 1.112 199 L HN 0.801 nan 8.230 nan 0.000 0.465 200 L N 1.114 122.425 121.223 0.148 0.000 2.694 200 L HA 0.209 4.549 4.340 0.000 0.000 0.228 200 L C 0.478 177.389 176.870 0.069 0.000 1.048 200 L CA 0.184 55.089 54.840 0.107 0.000 0.887 200 L CB 0.786 42.914 42.059 0.115 0.000 1.265 200 L HN 0.829 nan 8.230 nan 0.000 0.492 201 S N -0.860 114.876 115.700 0.061 0.000 2.636 201 S HA 0.478 4.949 4.470 0.000 0.000 0.266 201 S C -1.134 173.471 174.600 0.007 0.000 1.147 201 S CA -0.924 57.294 58.200 0.030 0.000 0.815 201 S CB 2.487 65.703 63.200 0.026 0.000 1.119 201 S HN 0.108 nan 8.310 nan 0.000 0.470 202 R N 0.271 120.770 120.500 -0.002 0.000 2.445 202 R HA 0.609 4.949 4.340 0.000 0.000 0.308 202 R C 0.287 176.584 176.300 -0.005 0.000 0.961 202 R CA -0.874 55.216 56.100 -0.017 0.000 0.862 202 R CB 0.704 30.996 30.300 -0.012 0.000 1.144 202 R HN 0.689 nan 8.270 nan 0.000 0.447 203 I N 2.077 122.649 120.570 0.003 0.000 2.385 203 I HA 0.051 4.221 4.170 0.000 0.000 0.244 203 I C 0.465 176.600 176.117 0.029 0.000 1.089 203 I CA 0.901 62.211 61.300 0.016 0.000 1.410 203 I CB -0.965 37.053 38.000 0.029 0.000 1.117 203 I HN 0.719 nan 8.210 nan 0.000 0.429 204 N N 0.081 118.820 118.700 0.065 0.000 3.449 204 N HA 0.043 4.783 4.740 0.000 0.000 0.312 204 N C 0.316 175.862 175.510 0.060 0.000 1.557 204 N CA -0.433 52.655 53.050 0.064 0.000 0.864 204 N CB 0.403 38.938 38.487 0.081 0.000 1.799 204 N HN -0.069 nan 8.380 nan 0.000 0.554 205 K N -1.338 119.093 120.400 0.052 0.000 2.152 205 K HA -0.091 4.229 4.320 0.000 0.000 0.206 205 K C -0.303 176.297 176.600 0.001 0.000 1.048 205 K CA 1.826 58.127 56.287 0.024 0.000 0.933 205 K CB -0.251 32.262 32.500 0.023 0.000 0.721 205 K HN 0.441 nan 8.250 nan 0.000 0.447 206 D N -0.965 119.453 120.400 0.030 0.000 2.392 206 D HA 0.076 4.716 4.640 0.000 0.000 0.206 206 D C -0.405 175.685 176.300 -0.349 0.000 1.046 206 D CA 0.391 54.315 54.000 -0.126 0.000 0.865 206 D CB 0.215 40.945 40.800 -0.117 0.000 0.969 206 D HN 0.177 nan 8.370 nan 0.000 0.509 207 W N 0.985 122.200 121.300 -0.143 0.000 2.819 207 W HA 0.534 5.194 4.660 -0.000 0.000 0.337 207 W C -0.190 176.141 176.519 -0.312 0.000 1.077 207 W CA -0.593 56.607 57.345 -0.241 0.000 1.226 207 W CB 1.274 30.623 29.460 -0.185 0.000 1.419 207 W HN -0.368 nan 8.180 nan 0.000 0.502 208 L N 1.392 122.386 121.223 -0.382 0.000 2.286 208 L HA 0.626 4.967 4.340 0.000 0.000 0.265 208 L C -0.286 176.301 176.870 -0.471 0.000 1.012 208 L CA -1.266 53.290 54.840 -0.474 0.000 0.818 208 L CB 2.146 43.802 42.059 -0.671 0.000 1.337 208 L HN 0.393 nan 8.230 nan 0.000 0.438 209 E N -0.332 119.772 120.200 -0.160 0.000 2.248 209 E HA 0.674 5.024 4.350 0.000 0.000 0.267 209 E C -1.084 175.675 176.600 0.266 0.000 0.877 209 E CA -0.448 55.998 56.400 0.076 0.000 0.759 209 E CB 2.404 32.148 29.700 0.073 0.000 1.182 209 E HN 0.726 nan 8.360 nan 0.000 0.418 210 G N 1.057 110.124 108.800 0.446 0.000 2.619 210 G HA2 0.426 4.386 3.960 0.000 0.000 0.305 210 G HA3 0.426 4.386 3.960 0.000 0.000 0.305 210 G C -1.403 173.676 174.900 0.298 0.000 1.330 210 G CA -0.363 44.971 45.100 0.391 0.000 0.789 210 G HN 0.398 nan 8.290 nan 0.000 0.487 211 T N -1.402 113.299 114.554 0.246 0.000 2.916 211 T HA 0.692 5.042 4.350 0.000 0.000 0.298 211 T C -1.659 173.171 174.700 0.217 0.000 1.031 211 T CA -0.377 61.848 62.100 0.207 0.000 0.993 211 T CB 1.599 70.565 68.868 0.165 0.000 1.045 211 T HN 1.499 nan 8.240 nan 0.000 0.454 212 V N 5.495 125.512 119.914 0.172 0.000 3.167 212 V HA 0.602 4.722 4.120 0.000 0.000 0.293 212 V C -0.541 175.633 176.094 0.133 0.000 1.379 212 V CA -0.752 61.645 62.300 0.163 0.000 1.019 212 V CB 1.961 33.845 31.823 0.101 0.000 1.115 212 V HN 1.092 nan 8.190 nan 0.000 0.442 213 R N 3.396 123.964 120.500 0.113 0.000 3.758 213 R HA -0.201 4.139 4.340 0.000 0.000 0.299 213 R C 1.114 177.456 176.300 0.070 0.000 1.182 213 R CA 1.317 57.470 56.100 0.087 0.000 0.809 213 R CB -1.775 28.582 30.300 0.096 0.000 1.249 213 R HN 2.224 nan 8.270 nan 0.000 0.497 214 G N -2.104 106.734 108.800 0.064 0.000 2.179 214 G HA2 -0.284 3.676 3.960 0.000 0.000 0.260 214 G HA3 -0.284 3.676 3.960 0.000 0.000 0.260 214 G C 0.153 175.087 174.900 0.057 0.000 0.977 214 G CA 0.318 45.446 45.100 0.047 0.000 0.641 214 G HN 0.900 nan 8.290 nan 0.000 0.533 215 A N -0.804 122.064 122.820 0.080 0.000 2.322 215 A HA 0.923 5.243 4.320 0.000 0.000 0.327 215 A C 0.031 177.685 177.584 0.117 0.000 1.134 215 A CA 0.437 52.528 52.037 0.089 0.000 0.831 215 A CB 1.517 20.573 19.000 0.094 0.000 1.288 215 A HN 0.714 nan 8.150 nan 0.000 0.472 216 T N -0.045 114.579 114.554 0.116 0.000 2.861 216 T HA 0.765 5.115 4.350 0.000 0.000 0.287 216 T C 0.069 174.864 174.700 0.157 0.000 1.003 216 T CA 0.218 62.403 62.100 0.141 0.000 0.977 216 T CB 1.686 70.618 68.868 0.108 0.000 0.996 216 T HN 1.640 nan 8.240 nan 0.000 0.448 217 G N 1.528 110.459 108.800 0.218 0.000 2.430 217 G HA2 0.551 4.511 3.960 0.000 0.000 0.300 217 G HA3 0.551 4.511 3.960 0.000 0.000 0.300 217 G C -1.472 173.624 174.900 0.326 0.000 1.330 217 G CA -0.845 44.392 45.100 0.228 0.000 0.813 217 G HN 0.954 nan 8.290 nan 0.000 0.487 218 I N -1.433 119.316 120.570 0.298 0.000 2.664 218 I HA 0.960 5.131 4.170 0.000 0.000 0.308 218 I C -0.522 175.942 176.117 0.578 0.000 0.984 218 I CA -1.051 60.439 61.300 0.316 0.000 1.213 218 I CB 1.703 39.788 38.000 0.142 0.000 1.379 218 I HN 0.694 nan 8.210 nan 0.000 0.501 219 F N 1.715 121.911 119.950 0.410 0.000 2.713 219 F HA 0.784 5.311 4.527 0.000 0.000 0.311 219 F C -3.229 172.345 175.800 -0.377 0.000 1.141 219 F CA -2.783 55.231 58.000 0.022 0.000 0.939 219 F CB 0.502 39.581 39.000 0.133 0.000 1.325 219 F HN 0.175 nan 8.300 nan 0.000 0.453 220 P HA 0.184 nan 4.420 nan 0.000 0.281 220 P C 0.614 177.740 177.300 -0.290 0.000 1.252 220 P CA -0.288 62.226 63.100 -0.976 0.000 0.778 220 P CB 1.236 32.276 31.700 -1.100 0.000 0.895 221 L N 4.128 125.166 121.223 -0.310 0.000 2.079 221 L HA -0.198 4.142 4.340 0.000 0.000 0.210 221 L C 1.925 178.827 176.870 0.053 0.000 1.081 221 L CA 2.402 57.192 54.840 -0.083 0.000 0.752 221 L CB -1.430 40.560 42.059 -0.114 0.000 0.896 221 L HN 0.380 nan 8.230 nan 0.000 0.433 222 S N -1.881 113.844 115.700 0.040 0.000 2.507 222 S HA -0.115 4.355 4.470 0.000 0.000 0.235 222 S C 1.523 176.276 174.600 0.254 0.000 0.988 222 S CA 0.678 58.948 58.200 0.117 0.000 0.944 222 S CB -0.897 62.341 63.200 0.063 0.000 0.762 222 S HN 0.385 nan 8.310 nan 0.000 0.526 223 F N 2.064 122.065 119.950 0.086 0.000 2.765 223 F HA 0.405 4.932 4.527 0.000 0.000 0.302 223 F C 0.826 176.774 175.800 0.248 0.000 1.111 223 F CA -0.651 57.515 58.000 0.278 0.000 1.359 223 F CB 0.431 39.604 39.000 0.288 0.000 1.097 223 F HN 0.213 nan 8.300 nan 0.000 0.577 224 V N -2.062 118.016 119.914 0.273 0.000 3.160 224 V HA 0.632 4.752 4.120 0.000 0.000 0.310 224 V C -0.948 175.173 176.094 0.046 0.000 1.181 224 V CA -1.393 60.962 62.300 0.092 0.000 1.047 224 V CB 2.247 34.095 31.823 0.041 0.000 1.068 224 V HN 0.101 nan 8.190 nan 0.000 0.441 225 K N 1.926 122.314 120.400 -0.021 0.000 2.324 225 K HA 0.698 5.018 4.320 0.000 0.000 0.253 225 K C -1.050 175.527 176.600 -0.038 0.000 0.932 225 K CA -0.838 55.435 56.287 -0.024 0.000 0.799 225 K CB 2.136 34.608 32.500 -0.046 0.000 1.154 225 K HN 0.566 nan 8.250 nan 0.000 0.425 226 I N 3.997 124.554 120.570 -0.022 0.000 2.496 226 I HA 0.116 4.287 4.170 0.000 0.000 0.285 226 I C 0.397 176.489 176.117 -0.041 0.000 1.080 226 I CA -0.449 60.835 61.300 -0.027 0.000 1.404 226 I CB 0.081 38.076 38.000 -0.008 0.000 1.403 226 I HN 0.634 nan 8.210 nan 0.000 0.539 227 L N 6.325 127.512 121.223 -0.059 0.000 2.399 227 L HA 0.320 4.660 4.340 0.000 0.000 0.266 227 L C 0.991 177.838 176.870 -0.039 0.000 1.114 227 L CA -0.662 54.142 54.840 -0.060 0.000 0.804 227 L CB 0.638 42.644 42.059 -0.090 0.000 1.146 227 L HN 0.550 nan 8.230 nan 0.000 0.451 228 K N 0.000 120.381 120.400 -0.032 0.000 2.780 228 K HA 0.000 4.320 4.320 0.000 0.000 0.191 228 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 228 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 228 K HN 0.000 nan 8.250 nan 0.000 0.543