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 1vfy_1_A DATA FIRST_RESID 169 DATA SEQUENCE DWIDSDACMI CSKKFSLLNR KHHCRSCGGV FCQEHSSNSI PLPDLGIYEP DATA SEQUENCE VRVCDSCFED YEFIVTD 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 D HA 0.000 nan 4.640 nan 0.000 0.175 169 D C 0.000 176.499 176.300 0.332 0.000 2.045 169 D CA 0.000 54.110 54.000 0.183 0.000 0.868 169 D CB 0.000 40.891 40.800 0.151 0.000 0.688 170 W N 2.888 124.196 121.300 0.013 0.000 2.218 170 W HA 0.474 5.133 4.660 -0.001 0.000 0.326 170 W C 0.765 177.327 176.519 0.072 0.000 1.276 170 W CA -0.642 56.727 57.345 0.040 0.000 1.210 170 W CB -0.022 29.364 29.460 -0.123 0.000 1.143 170 W HN 0.136 nan 8.180 nan 0.000 0.563 171 I N -0.495 120.263 120.570 0.313 0.000 3.449 171 I HA 0.703 4.872 4.170 -0.001 0.000 0.294 171 I C -0.655 175.621 176.117 0.264 0.000 1.163 171 I CA -0.981 60.444 61.300 0.208 0.000 1.010 171 I CB 2.061 40.124 38.000 0.106 0.000 1.307 171 I HN 0.092 nan 8.210 nan 0.000 0.518 172 D N 0.158 120.651 120.400 0.154 0.000 2.661 172 D HA 0.698 5.337 4.640 -0.001 0.000 0.228 172 D C -1.532 174.796 176.300 0.047 0.000 1.183 172 D CA -0.042 54.032 54.000 0.124 0.000 0.844 172 D CB 2.603 43.496 40.800 0.155 0.000 1.555 172 D HN 0.739 nan 8.370 nan 0.000 0.453 173 S N -0.205 115.519 115.700 0.040 0.000 2.611 173 S HA 0.302 4.771 4.470 -0.001 0.000 0.268 173 S C -0.906 173.767 174.600 0.122 0.000 1.156 173 S CA -0.480 57.744 58.200 0.040 0.000 0.817 173 S CB 1.040 64.230 63.200 -0.017 0.000 1.122 173 S HN 0.462 nan 8.310 nan 0.000 0.466 174 D N 0.947 121.383 120.400 0.060 0.000 2.339 174 D HA 0.447 5.086 4.640 -0.001 0.000 0.217 174 D C 0.271 176.474 176.300 -0.161 0.000 1.050 174 D CA 0.303 54.351 54.000 0.080 0.000 0.856 174 D CB 0.226 41.037 40.800 0.018 0.000 0.922 174 D HN 0.639 nan 8.370 nan 0.000 0.518 175 A N -0.621 121.979 122.820 -0.367 0.000 2.587 175 A HA 0.508 4.827 4.320 -0.001 0.000 0.293 175 A C -0.659 176.463 177.584 -0.770 0.000 1.087 175 A CA -0.788 50.753 52.037 -0.826 0.000 0.692 175 A CB 1.232 19.984 19.000 -0.413 0.000 1.291 175 A HN 0.277 nan 8.150 nan 0.000 0.407 176 C N 2.322 121.117 119.300 -0.842 0.000 2.634 176 C HA 0.255 4.714 4.460 -0.001 0.000 0.418 176 C C 1.839 176.688 174.990 -0.236 0.000 1.373 176 C CA 0.223 59.067 59.018 -0.290 0.000 1.756 176 C CB -1.317 26.391 27.740 -0.054 0.000 2.589 176 C HN 0.785 nan 8.230 nan 0.000 0.602 177 M N 4.760 124.168 119.600 -0.320 0.000 2.460 177 M HA -0.067 4.412 4.480 -0.001 0.000 0.263 177 M C 1.419 177.659 176.300 -0.101 0.000 1.071 177 M CA 1.314 56.459 55.300 -0.259 0.000 1.096 177 M CB -0.193 32.155 32.600 -0.420 0.000 1.408 177 M HN 0.699 nan 8.290 nan 0.000 0.463 178 I N -0.266 120.281 120.570 -0.038 0.000 2.512 178 I HA -0.133 4.036 4.170 -0.001 0.000 0.247 178 I C 2.390 178.403 176.117 -0.174 0.000 1.094 178 I CA 1.125 62.355 61.300 -0.117 0.000 1.427 178 I CB -0.943 36.872 38.000 -0.310 0.000 1.149 178 I HN 0.425 nan 8.210 nan 0.000 0.438 179 C N -0.916 118.303 119.300 -0.136 0.000 2.926 179 C HA 0.396 4.855 4.460 -0.001 0.000 0.272 179 C C 1.661 176.612 174.990 -0.065 0.000 1.249 179 C CA -0.012 58.970 59.018 -0.060 0.000 1.691 179 C CB -0.314 27.485 27.740 0.100 0.000 1.983 179 C HN 0.536 nan 8.230 nan 0.000 0.615 180 S N 0.096 115.728 115.700 -0.114 0.000 3.261 180 S HA -0.191 4.278 4.470 -0.001 0.000 0.287 180 S C 0.027 174.520 174.600 -0.178 0.000 1.281 180 S CA 1.064 59.174 58.200 -0.150 0.000 1.053 180 S CB -1.574 61.563 63.200 -0.105 0.000 1.251 180 S HN 0.891 nan 8.310 nan 0.000 0.659 181 K N 1.626 121.920 120.400 -0.177 0.000 2.350 181 K HA 0.221 4.540 4.320 -0.001 0.000 0.279 181 K C 0.316 176.703 176.600 -0.355 0.000 1.027 181 K CA -0.080 56.098 56.287 -0.182 0.000 0.969 181 K CB 0.556 32.999 32.500 -0.095 0.000 0.954 181 K HN 0.202 nan 8.250 nan 0.000 0.474 182 K N 3.216 123.454 120.400 -0.269 0.000 2.298 182 K HA 0.103 4.422 4.320 -0.001 0.000 0.280 182 K C -0.752 175.701 176.600 -0.244 0.000 1.032 182 K CA -0.414 55.686 56.287 -0.310 0.000 0.958 182 K CB 0.405 32.817 32.500 -0.147 0.000 0.978 182 K HN 0.202 nan 8.250 nan 0.000 0.472 183 F N 1.865 121.787 119.950 -0.048 0.000 2.459 183 F HA 0.137 4.664 4.527 -0.001 0.000 0.346 183 F C 1.107 176.881 175.800 -0.043 0.000 1.128 183 F CA 0.151 58.118 58.000 -0.054 0.000 1.268 183 F CB 1.050 40.000 39.000 -0.084 0.000 1.161 183 F HN 0.647 nan 8.300 nan 0.000 0.583 184 S N 1.408 117.209 115.700 0.169 0.000 2.672 184 S HA 0.444 4.913 4.470 -0.001 0.000 0.271 184 S C 0.160 174.791 174.600 0.052 0.000 1.171 184 S CA -0.955 57.292 58.200 0.079 0.000 0.817 184 S CB 0.613 63.842 63.200 0.048 0.000 1.150 184 S HN 0.504 nan 8.310 nan 0.000 0.478 185 L N 0.411 121.651 121.223 0.028 0.000 2.187 185 L HA 0.024 4.364 4.340 -0.001 0.000 0.213 185 L C 1.762 178.645 176.870 0.022 0.000 1.100 185 L CA 1.107 55.956 54.840 0.015 0.000 0.765 185 L CB -0.663 41.403 42.059 0.011 0.000 0.904 185 L HN 0.592 nan 8.230 nan 0.000 0.437 186 L N -0.889 120.352 121.223 0.030 0.000 2.591 186 L HA 0.073 4.413 4.340 -0.001 0.000 0.228 186 L C 0.321 177.220 176.870 0.048 0.000 1.133 186 L CA 0.133 54.992 54.840 0.032 0.000 0.880 186 L CB -0.064 42.009 42.059 0.024 0.000 1.033 186 L HN 0.230 nan 8.230 nan 0.000 0.450 187 N N 0.567 119.310 118.700 0.072 0.000 2.751 187 N HA 0.177 4.916 4.740 -0.001 0.000 0.238 187 N C -0.666 174.942 175.510 0.162 0.000 1.351 187 N CA -0.319 52.802 53.050 0.118 0.000 0.751 187 N CB 0.791 39.347 38.487 0.115 0.000 1.342 187 N HN -0.047 nan 8.380 nan 0.000 0.540 188 R N 0.711 121.243 120.500 0.053 0.000 2.679 188 R HA 0.184 4.523 4.340 -0.001 0.000 0.269 188 R C 0.335 176.324 176.300 -0.519 0.000 1.076 188 R CA -0.281 55.719 56.100 -0.166 0.000 1.160 188 R CB 1.101 31.270 30.300 -0.219 0.000 1.054 188 R HN 0.308 nan 8.270 nan 0.000 0.507 189 K N 2.046 121.899 120.400 -0.911 0.000 2.270 189 K HA 0.073 4.392 4.320 -0.001 0.000 0.276 189 K C -0.868 175.014 176.600 -1.196 0.000 1.023 189 K CA -0.078 55.268 56.287 -1.568 0.000 0.955 189 K CB 0.550 32.284 32.500 -1.276 0.000 0.975 189 K HN 0.560 nan 8.250 nan 0.000 0.471 190 H N 2.124 120.859 119.070 -0.557 0.000 2.894 190 H HA 0.206 4.761 4.556 -0.001 0.000 0.367 190 H C -1.011 174.117 175.328 -0.333 0.000 1.144 190 H CA -0.760 55.124 56.048 -0.272 0.000 1.180 190 H CB 1.292 30.984 29.762 -0.117 0.000 1.758 190 H HN 0.672 nan 8.280 nan 0.000 0.541 191 H N -0.070 118.880 119.070 -0.200 0.000 2.472 191 H HA 0.192 4.748 4.556 -0.001 0.000 0.335 191 H C -0.047 175.106 175.328 -0.291 0.000 1.136 191 H CA -0.070 55.712 56.048 -0.444 0.000 1.264 191 H CB 1.302 30.261 29.762 -1.337 0.000 1.486 191 H HN 0.501 nan 8.280 nan 0.000 0.517 192 C N 3.827 123.104 119.300 -0.038 0.000 2.482 192 C HA 0.208 4.667 4.460 -0.001 0.000 0.378 192 C C 1.473 176.383 174.990 -0.133 0.000 1.284 192 C CA -0.561 58.426 59.018 -0.052 0.000 1.826 192 C CB -0.628 27.121 27.740 0.015 0.000 2.473 192 C HN 0.878 nan 8.230 nan 0.000 0.562 193 R N 2.661 123.141 120.500 -0.033 0.000 2.235 193 R HA -0.011 4.328 4.340 -0.001 0.000 0.213 193 R C 2.443 178.827 176.300 0.140 0.000 1.059 193 R CA 1.350 57.533 56.100 0.138 0.000 0.997 193 R CB -0.268 30.127 30.300 0.159 0.000 0.884 193 R HN 0.824 nan 8.270 nan 0.000 0.462 194 S N -0.920 114.813 115.700 0.056 0.000 2.371 194 S HA -0.075 4.394 4.470 -0.001 0.000 0.219 194 S C 1.874 176.525 174.600 0.084 0.000 1.040 194 S CA 0.910 59.146 58.200 0.060 0.000 0.958 194 S CB -0.212 62.999 63.200 0.019 0.000 0.860 194 S HN 0.609 nan 8.310 nan 0.000 0.487 195 C N -0.117 119.227 119.300 0.073 0.000 2.912 195 C HA 0.705 5.165 4.460 -0.001 0.000 0.274 195 C C 1.976 177.036 174.990 0.117 0.000 1.248 195 C CA 0.234 59.312 59.018 0.101 0.000 1.694 195 C CB -0.547 27.256 27.740 0.105 0.000 2.024 195 C HN 0.865 nan 8.230 nan 0.000 0.605 196 G N 0.582 109.414 108.800 0.052 0.000 2.179 196 G HA2 0.005 3.965 3.960 -0.001 0.000 0.260 196 G HA3 0.005 3.965 3.960 -0.001 0.000 0.260 196 G C 0.569 175.467 174.900 -0.003 0.000 0.977 196 G CA 0.356 45.432 45.100 -0.040 0.000 0.641 196 G HN 1.201 nan 8.290 nan 0.000 0.533 197 G N -0.823 108.027 108.800 0.082 0.000 2.651 197 G HA2 0.639 4.598 3.960 -0.001 0.000 0.260 197 G HA3 0.639 4.598 3.960 -0.001 0.000 0.260 197 G C 0.323 175.026 174.900 -0.328 0.000 1.216 197 G CA 0.462 45.523 45.100 -0.066 0.000 0.913 197 G HN 1.590 nan 8.290 nan 0.000 0.535 198 V N -2.227 117.256 119.914 -0.718 0.000 2.513 198 V HA 0.880 4.999 4.120 -0.001 0.000 0.299 198 V C -0.952 174.634 176.094 -0.847 0.000 1.035 198 V CA -1.157 60.733 62.300 -0.682 0.000 0.889 198 V CB 0.998 32.536 31.823 -0.475 0.000 0.988 198 V HN 0.481 nan 8.190 nan 0.000 0.440 199 F N 2.362 122.356 119.950 0.073 0.000 2.631 199 F HA 0.721 5.247 4.527 -0.001 0.000 0.308 199 F C 0.616 176.622 175.800 0.343 0.000 1.097 199 F CA -0.668 57.462 58.000 0.216 0.000 0.952 199 F CB 1.353 40.415 39.000 0.103 0.000 1.307 199 F HN 0.994 nan 8.300 nan 0.000 0.450 200 C N 0.104 119.761 119.300 0.595 0.000 2.553 200 C HA 0.380 4.839 4.460 -0.001 0.000 0.345 200 C C 1.855 177.036 174.990 0.318 0.000 1.369 200 C CA -0.340 58.978 59.018 0.499 0.000 2.447 200 C CB 0.891 28.837 27.740 0.344 0.000 2.358 200 C HN 1.017 nan 8.230 nan 0.000 0.676 201 Q N 0.640 120.580 119.800 0.233 0.000 2.096 201 Q HA -0.208 4.131 4.340 -0.001 0.000 0.204 201 Q C 2.136 178.088 176.000 -0.079 0.000 0.982 201 Q CA 2.586 58.398 55.803 0.016 0.000 0.850 201 Q CB -0.641 28.101 28.738 0.007 0.000 0.901 201 Q HN 0.938 nan 8.270 nan 0.000 0.422 202 E N -1.221 118.902 120.200 -0.127 0.000 2.209 202 E HA -0.221 4.128 4.350 -0.001 0.000 0.196 202 E C 0.599 176.944 176.600 -0.426 0.000 0.993 202 E CA 1.198 57.412 56.400 -0.310 0.000 0.819 202 E CB -0.070 29.366 29.700 -0.439 0.000 0.745 202 E HN 0.697 nan 8.360 nan 0.000 0.477 203 H N -1.255 117.836 119.070 0.034 0.000 2.505 203 H HA 0.198 4.752 4.556 -0.002 0.000 0.286 203 H C -0.239 175.026 175.328 -0.105 0.000 1.072 203 H CA 0.354 56.405 56.048 0.006 0.000 1.141 203 H CB 0.803 30.640 29.762 0.124 0.000 1.550 203 H HN 0.056 nan 8.280 nan 0.000 0.547 204 S N -0.834 114.827 115.700 -0.065 0.000 2.801 204 S HA 0.012 4.481 4.470 -0.001 0.000 0.236 204 S C 1.016 175.485 174.600 -0.218 0.000 0.852 204 S CA -0.158 57.940 58.200 -0.171 0.000 1.089 204 S CB -0.212 62.928 63.200 -0.099 0.000 1.376 204 S HN 0.244 nan 8.310 nan 0.000 0.470 205 S N 0.948 116.508 115.700 -0.233 0.000 2.562 205 S HA 0.172 4.641 4.470 -0.001 0.000 0.221 205 S C 0.520 174.936 174.600 -0.306 0.000 0.975 205 S CA -0.205 57.846 58.200 -0.248 0.000 0.918 205 S CB -0.346 62.727 63.200 -0.211 0.000 0.772 205 S HN 0.591 nan 8.310 nan 0.000 0.531 206 N N 1.202 119.652 118.700 -0.418 0.000 2.472 206 N HA 0.533 5.273 4.740 -0.001 0.000 0.289 206 N C -1.184 174.121 175.510 -0.341 0.000 1.156 206 N CA -0.274 52.443 53.050 -0.555 0.000 0.940 206 N CB 1.844 39.550 38.487 -1.302 0.000 1.200 206 N HN 0.129 nan 8.380 nan 0.000 0.511 207 S N 0.437 115.992 115.700 -0.242 0.000 2.541 207 S HA 0.707 5.177 4.470 -0.001 0.000 0.280 207 S C -0.322 174.217 174.600 -0.101 0.000 1.112 207 S CA -0.776 57.339 58.200 -0.141 0.000 0.925 207 S CB 1.507 64.638 63.200 -0.114 0.000 1.067 207 S HN 0.540 nan 8.310 nan 0.000 0.479 208 I N -0.663 119.814 120.570 -0.154 0.000 2.994 208 I HA 0.730 4.899 4.170 -0.001 0.000 0.306 208 I C -3.053 172.891 176.117 -0.288 0.000 1.195 208 I CA -2.969 58.141 61.300 -0.318 0.000 1.001 208 I CB 2.572 40.151 38.000 -0.701 0.000 1.244 208 I HN 0.344 nan 8.210 nan 0.000 0.437 209 P HA 0.315 nan 4.420 nan 0.000 0.276 209 P C -0.998 176.168 177.300 -0.223 0.000 1.252 209 P CA -0.292 62.697 63.100 -0.185 0.000 0.802 209 P CB 1.350 33.002 31.700 -0.080 0.000 1.035 210 L N 2.320 123.418 121.223 -0.209 0.000 2.488 210 L HA 0.267 4.606 4.340 -0.001 0.000 0.250 210 L C -1.789 174.927 176.870 -0.257 0.000 1.280 210 L CA -1.706 53.041 54.840 -0.156 0.000 0.929 210 L CB 1.607 43.610 42.059 -0.093 0.000 1.200 210 L HN 0.133 nan 8.230 nan 0.000 0.495 211 P HA -0.164 nan 4.420 nan 0.000 0.217 211 P C 0.757 177.959 177.300 -0.164 0.000 1.148 211 P CA 1.202 64.047 63.100 -0.425 0.000 0.828 211 P CB 0.264 31.904 31.700 -0.099 0.000 0.783 212 D N -1.254 119.109 120.400 -0.063 0.000 2.350 212 D HA -0.028 4.611 4.640 -0.001 0.000 0.216 212 D C 1.432 177.723 176.300 -0.016 0.000 0.968 212 D CA 0.854 54.849 54.000 -0.008 0.000 0.894 212 D CB -0.125 40.684 40.800 0.016 0.000 0.909 212 D HN 0.283 nan 8.370 nan 0.000 0.520 213 L N -0.853 120.336 121.223 -0.056 0.000 2.728 213 L HA 0.255 4.594 4.340 -0.001 0.000 0.238 213 L C 1.183 178.021 176.870 -0.053 0.000 1.143 213 L CA -0.001 54.817 54.840 -0.037 0.000 0.937 213 L CB 0.417 42.460 42.059 -0.027 0.000 1.225 213 L HN 0.004 nan 8.230 nan 0.000 0.507 214 G N 1.448 110.191 108.800 -0.096 0.000 2.160 214 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.251 214 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.251 214 G C 0.051 174.870 174.900 -0.134 0.000 1.008 214 G CA -0.056 45.032 45.100 -0.021 0.000 0.724 214 G HN 0.320 nan 8.290 nan 0.000 0.514 215 I N -0.001 120.343 120.570 -0.377 0.000 2.330 215 I HA 0.415 4.584 4.170 -0.001 0.000 0.289 215 I C 0.345 176.160 176.117 -0.503 0.000 1.001 215 I CA -0.949 60.192 61.300 -0.265 0.000 1.193 215 I CB 1.068 38.983 38.000 -0.141 0.000 1.345 215 I HN 0.073 nan 8.210 nan 0.000 0.461 216 Y N 4.446 124.757 120.300 0.017 0.000 2.660 216 Y HA 0.207 4.756 4.550 -0.001 0.000 0.254 216 Y C 0.532 176.440 175.900 0.013 0.000 1.176 216 Y CA -0.612 57.499 58.100 0.019 0.000 1.195 216 Y CB 0.406 38.880 38.460 0.023 0.000 1.190 216 Y HN 0.517 nan 8.280 nan 0.000 0.535 217 E N -0.540 119.704 120.200 0.073 0.000 2.299 217 E HA 0.558 4.907 4.350 -0.001 0.000 0.265 217 E C -3.108 173.489 176.600 -0.005 0.000 0.911 217 E CA -2.923 53.505 56.400 0.046 0.000 0.789 217 E CB 1.985 31.711 29.700 0.043 0.000 1.246 217 E HN -0.168 nan 8.360 nan 0.000 0.427 218 P HA 0.048 nan 4.420 nan 0.000 0.271 218 P C -0.743 176.530 177.300 -0.045 0.000 1.220 218 P CA -0.266 62.805 63.100 -0.048 0.000 0.768 218 P CB 0.776 32.453 31.700 -0.039 0.000 0.848 219 V N 1.030 120.908 119.914 -0.061 0.000 2.914 219 V HA 0.570 4.689 4.120 -0.001 0.000 0.314 219 V C 0.061 176.118 176.094 -0.060 0.000 1.084 219 V CA -1.532 60.747 62.300 -0.035 0.000 0.963 219 V CB 2.004 33.828 31.823 0.002 0.000 1.025 219 V HN 0.392 nan 8.190 nan 0.000 0.432 220 R N 1.767 122.235 120.500 -0.054 0.000 2.538 220 R HA 0.505 4.844 4.340 -0.001 0.000 0.282 220 R C -0.478 175.764 176.300 -0.095 0.000 1.009 220 R CA 0.429 56.473 56.100 -0.094 0.000 1.063 220 R CB 0.706 30.949 30.300 -0.095 0.000 0.945 220 R HN 1.210 nan 8.270 nan 0.000 0.414 221 V N 2.324 122.155 119.914 -0.138 0.000 3.078 221 V HA 0.474 4.593 4.120 -0.001 0.000 0.311 221 V C 0.283 176.223 176.094 -0.258 0.000 1.138 221 V CA -1.315 60.894 62.300 -0.152 0.000 1.007 221 V CB 1.016 32.788 31.823 -0.086 0.000 1.045 221 V HN 1.073 nan 8.190 nan 0.000 0.432 222 C N 0.967 120.012 119.300 -0.424 0.000 2.639 222 C HA 0.441 4.900 4.460 -0.001 0.000 0.360 222 C C 1.574 176.372 174.990 -0.321 0.000 1.351 222 C CA 0.303 58.911 59.018 -0.684 0.000 2.408 222 C CB 0.031 26.874 27.740 -1.496 0.000 2.517 222 C HN 0.926 nan 8.230 nan 0.000 0.696 223 D N 0.416 120.664 120.400 -0.253 0.000 2.144 223 D HA -0.114 4.525 4.640 -0.001 0.000 0.199 223 D C 2.308 178.588 176.300 -0.032 0.000 0.984 223 D CA 1.998 55.959 54.000 -0.065 0.000 0.834 223 D CB -0.447 40.342 40.800 -0.017 0.000 0.955 223 D HN 0.758 nan 8.370 nan 0.000 0.465 224 S N -0.375 115.264 115.700 -0.101 0.000 2.356 224 S HA -0.145 4.324 4.470 -0.001 0.000 0.223 224 S C 2.222 176.777 174.600 -0.074 0.000 1.032 224 S CA 1.176 59.329 58.200 -0.078 0.000 1.005 224 S CB -0.435 62.731 63.200 -0.056 0.000 0.867 224 S HN 0.335 nan 8.310 nan 0.000 0.449 225 C N 0.807 120.066 119.300 -0.070 0.000 2.435 225 C HA 0.092 4.551 4.460 -0.001 0.000 0.279 225 C C 2.247 177.245 174.990 0.014 0.000 1.321 225 C CA 0.470 59.469 59.018 -0.031 0.000 1.752 225 C CB -1.816 25.901 27.740 -0.040 0.000 1.959 225 C HN 0.754 nan 8.230 nan 0.000 0.500 226 F N 2.072 121.945 119.950 -0.128 0.000 2.134 226 F HA -0.121 4.405 4.527 -0.001 0.000 0.299 226 F C 2.432 178.174 175.800 -0.097 0.000 1.097 226 F CA 2.086 60.032 58.000 -0.091 0.000 1.264 226 F CB -0.608 38.323 39.000 -0.115 0.000 1.001 226 F HN 0.305 nan 8.300 nan 0.000 0.479 227 E N -0.096 119.954 120.200 -0.250 0.000 2.077 227 E HA -0.233 4.116 4.350 -0.001 0.000 0.193 227 E C 1.789 177.974 176.600 -0.692 0.000 0.989 227 E CA 1.591 57.642 56.400 -0.582 0.000 0.800 227 E CB -0.213 29.176 29.700 -0.518 0.000 0.746 227 E HN 0.365 nan 8.360 nan 0.000 0.452 228 D N -0.199 119.987 120.400 -0.357 0.000 2.104 228 D HA -0.202 4.437 4.640 -0.001 0.000 0.194 228 D C 1.690 177.925 176.300 -0.108 0.000 0.994 228 D CA 1.161 55.053 54.000 -0.181 0.000 0.830 228 D CB -0.535 40.238 40.800 -0.045 0.000 0.959 228 D HN 0.329 nan 8.370 nan 0.000 0.452 229 Y N 1.728 121.894 120.300 -0.223 0.000 2.163 229 Y HA -0.159 4.390 4.550 -0.001 0.000 0.288 229 Y C 2.138 177.909 175.900 -0.216 0.000 1.136 229 Y CA 1.424 59.418 58.100 -0.177 0.000 1.147 229 Y CB 0.094 38.458 38.460 -0.160 0.000 0.987 229 Y HN -0.177 nan 8.280 nan 0.000 0.509 230 E N -0.109 119.888 120.200 -0.339 0.000 2.077 230 E HA -0.179 4.170 4.350 -0.001 0.000 0.193 230 E C 2.098 178.620 176.600 -0.130 0.000 0.989 230 E CA 1.063 57.248 56.400 -0.359 0.000 0.800 230 E CB -0.578 28.800 29.700 -0.535 0.000 0.746 230 E HN 0.453 nan 8.360 nan 0.000 0.452 231 F N 0.874 120.696 119.950 -0.214 0.000 2.126 231 F HA -0.124 4.402 4.527 -0.001 0.000 0.299 231 F C 2.408 178.108 175.800 -0.167 0.000 1.096 231 F CA 0.430 58.339 58.000 -0.152 0.000 1.255 231 F CB -0.940 37.997 39.000 -0.105 0.000 0.997 231 F HN -0.001 nan 8.300 nan 0.000 0.479 232 I N -0.936 119.623 120.570 -0.018 0.000 2.252 232 I HA -0.265 3.904 4.170 -0.001 0.000 0.245 232 I C 2.299 178.314 176.117 -0.170 0.000 1.102 232 I CA 0.822 62.059 61.300 -0.105 0.000 1.385 232 I CB -0.547 37.362 38.000 -0.152 0.000 1.064 232 I HN -0.128 nan 8.210 nan 0.000 0.414 233 V N 0.738 120.474 119.914 -0.296 0.000 2.332 233 V HA -0.264 3.855 4.120 -0.001 0.000 0.248 233 V C 2.255 178.275 176.094 -0.123 0.000 1.055 233 V CA 2.524 64.671 62.300 -0.255 0.000 1.038 233 V CB -1.103 30.518 31.823 -0.337 0.000 0.651 233 V HN 0.635 nan 8.190 nan 0.000 0.450 234 T N -3.305 111.199 114.554 -0.084 0.000 3.122 234 T HA 0.089 4.438 4.350 -0.001 0.000 0.250 234 T C 0.650 175.321 174.700 -0.047 0.000 1.067 234 T CA -0.231 61.841 62.100 -0.046 0.000 0.966 234 T CB -0.157 68.700 68.868 -0.018 0.000 1.002 234 T HN 0.423 nan 8.240 nan 0.000 0.542 235 D N 0.000 120.366 120.400 -0.056 0.000 6.856 235 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 235 D CA 0.000 53.961 54.000 -0.065 0.000 0.868 235 D CB 0.000 40.764 40.800 -0.061 0.000 0.688 235 D HN 0.000 nan 8.370 nan 0.000 0.683