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 2v8q_1_B DATA FIRST_RESID 190 DATA SEQUENCE GQEMYAFRSE ERFKSPPILP PHLLQVILNK DTNXXXXXXX XXXPNHVMLN DATA SEQUENCE HLYALSIKDS VMVLSATHRY KKKYVTTLLY KPI 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 190 G HA2 0.000 nan 3.960 nan 0.000 0.244 190 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 190 G C 0.000 174.912 174.900 0.021 0.000 0.946 190 G CA 0.000 45.111 45.100 0.018 0.000 0.502 191 Q N 1.503 121.324 119.800 0.035 0.000 2.373 191 Q HA 0.246 4.586 4.340 0.000 0.000 0.255 191 Q C 0.678 176.699 176.000 0.035 0.000 0.980 191 Q CA -0.446 55.388 55.803 0.051 0.000 0.882 191 Q CB 0.966 29.755 28.738 0.085 0.000 1.249 191 Q HN 0.619 nan 8.270 nan 0.000 0.438 192 E N 4.258 124.463 120.200 0.008 0.000 2.442 192 E HA -0.045 4.305 4.350 0.000 0.000 0.262 192 E C -0.766 175.779 176.600 -0.092 0.000 1.004 192 E CA 0.589 56.936 56.400 -0.088 0.000 0.928 192 E CB 0.524 30.111 29.700 -0.188 0.000 0.937 192 E HN 0.526 nan 8.360 nan 0.000 0.446 193 M N 2.398 121.917 119.600 -0.136 0.000 2.423 193 M HA 0.304 4.784 4.480 0.000 0.000 0.335 193 M C -1.001 175.188 176.300 -0.185 0.000 1.177 193 M CA -0.829 54.457 55.300 -0.024 0.000 1.038 193 M CB 1.194 33.816 32.600 0.036 0.000 1.641 193 M HN 0.466 nan 8.290 nan 0.000 0.455 194 Y N 0.329 120.651 120.300 0.038 0.000 2.420 194 Y HA 0.635 5.185 4.550 0.000 0.000 0.334 194 Y C 0.174 176.069 175.900 -0.009 0.000 1.094 194 Y CA -0.924 57.154 58.100 -0.037 0.000 1.126 194 Y CB 1.611 40.012 38.460 -0.098 0.000 1.217 194 Y HN 0.690 nan 8.280 nan 0.000 0.462 195 A N 3.163 125.982 122.820 -0.002 0.000 2.318 195 A HA 0.754 5.074 4.320 0.000 0.000 0.324 195 A C -1.639 175.878 177.584 -0.113 0.000 1.170 195 A CA -0.519 51.540 52.037 0.037 0.000 0.810 195 A CB 0.035 19.044 19.000 0.014 0.000 1.198 195 A HN 0.576 nan 8.150 nan 0.000 0.484 196 F N 1.722 121.711 119.950 0.066 0.000 2.361 196 F HA 0.473 5.000 4.527 0.000 0.000 0.364 196 F C 0.771 176.596 175.800 0.041 0.000 1.117 196 F CA -0.138 57.893 58.000 0.051 0.000 1.071 196 F CB 1.727 40.752 39.000 0.041 0.000 1.188 196 F HN 0.515 nan 8.300 nan 0.000 0.464 197 R N 1.399 121.987 120.500 0.147 0.000 2.275 197 R HA 0.215 4.556 4.340 0.000 0.000 0.326 197 R C 1.228 177.588 176.300 0.100 0.000 0.973 197 R CA -0.169 55.994 56.100 0.105 0.000 0.854 197 R CB 1.301 31.637 30.300 0.061 0.000 1.156 197 R HN 0.797 nan 8.270 nan 0.000 0.487 198 S N 1.940 117.699 115.700 0.100 0.000 2.423 198 S HA -0.331 4.139 4.470 0.000 0.000 0.238 198 S C 1.229 175.866 174.600 0.062 0.000 1.028 198 S CA 1.492 59.736 58.200 0.074 0.000 1.000 198 S CB -0.196 63.041 63.200 0.060 0.000 0.797 198 S HN 0.870 nan 8.310 nan 0.000 0.487 199 E N 0.181 120.424 120.200 0.072 0.000 4.609 199 E HA -0.306 4.044 4.350 0.000 0.000 0.178 199 E C -0.558 176.086 176.600 0.074 0.000 1.274 199 E CA 2.022 58.462 56.400 0.066 0.000 2.344 199 E CB -1.333 28.396 29.700 0.049 0.000 1.833 199 E HN 0.639 nan 8.360 nan 0.000 0.404 200 E N -0.109 120.120 120.200 0.049 0.000 3.406 200 E HA 0.265 4.615 4.350 0.000 0.000 0.210 200 E C 0.219 176.805 176.600 -0.023 0.000 1.167 200 E CA -0.065 56.355 56.400 0.033 0.000 1.132 200 E CB 0.643 30.357 29.700 0.023 0.000 1.309 200 E HN 0.224 nan 8.360 nan 0.000 0.424 201 R N 0.043 120.509 120.500 -0.057 0.000 2.173 201 R HA 0.177 4.517 4.340 0.000 0.000 0.208 201 R C 0.130 176.130 176.300 -0.500 0.000 1.035 201 R CA 0.682 56.610 56.100 -0.286 0.000 1.004 201 R CB 0.361 30.440 30.300 -0.369 0.000 0.917 201 R HN 0.208 nan 8.270 nan 0.000 0.462 202 F N 0.723 120.680 119.950 0.011 0.000 2.831 202 F HA 0.296 4.823 4.527 0.000 0.000 0.355 202 F C 1.413 177.218 175.800 0.008 0.000 1.341 202 F CA -0.576 57.429 58.000 0.009 0.000 1.201 202 F CB 0.571 39.576 39.000 0.009 0.000 1.058 202 F HN -0.185 nan 8.300 nan 0.000 0.514 203 K N 0.989 121.446 120.400 0.095 0.000 1.991 203 K HA -0.119 4.201 4.320 0.000 0.000 0.212 203 K C 0.764 177.407 176.600 0.071 0.000 1.049 203 K CA 1.657 57.984 56.287 0.067 0.000 0.932 203 K CB 0.027 32.543 32.500 0.027 0.000 0.717 203 K HN 0.410 nan 8.250 nan 0.000 0.441 204 S N 0.513 116.249 115.700 0.059 0.000 2.600 204 S HA 0.513 4.983 4.470 0.000 0.000 0.300 204 S C -2.750 171.897 174.600 0.077 0.000 1.087 204 S CA -1.711 56.522 58.200 0.056 0.000 0.965 204 S CB 1.696 64.914 63.200 0.029 0.000 1.089 204 S HN 0.026 nan 8.310 nan 0.000 0.496 205 P HA 0.214 nan 4.420 nan 0.000 0.266 205 P C -2.282 175.053 177.300 0.059 0.000 1.193 205 P CA -0.587 62.561 63.100 0.080 0.000 0.770 205 P CB -0.557 31.172 31.700 0.050 0.000 0.836 206 P HA 0.032 nan 4.420 nan 0.000 0.268 206 P C -0.072 177.239 177.300 0.020 0.000 1.208 206 P CA -0.113 63.009 63.100 0.036 0.000 0.777 206 P CB 0.169 31.898 31.700 0.050 0.000 0.875 207 I N -0.029 120.546 120.570 0.008 0.000 2.836 207 I HA 0.009 4.179 4.170 0.000 0.000 0.285 207 I C 1.613 177.728 176.117 -0.003 0.000 1.174 207 I CA -0.261 61.039 61.300 0.001 0.000 1.405 207 I CB -0.332 37.668 38.000 -0.001 0.000 1.385 207 I HN 0.173 nan 8.210 nan 0.000 0.594 208 L N 4.837 126.050 121.223 -0.017 0.000 1.910 208 L HA 0.124 4.464 4.340 0.000 0.000 0.221 208 L C -1.449 175.398 176.870 -0.038 0.000 1.084 208 L CA 1.662 56.481 54.840 -0.035 0.000 0.779 208 L CB -1.704 40.318 42.059 -0.061 0.000 0.888 208 L HN 0.726 nan 8.230 nan 0.000 0.432 209 P HA 0.114 nan 4.420 nan 0.000 0.263 209 P C -2.469 174.845 177.300 0.023 0.000 1.247 209 P CA -0.888 62.172 63.100 -0.066 0.000 0.876 209 P CB -0.384 31.266 31.700 -0.084 0.000 0.928 210 P HA 0.158 nan 4.420 nan 0.000 0.219 210 P C 0.302 177.653 177.300 0.084 0.000 1.847 210 P CA -0.688 62.447 63.100 0.058 0.000 1.059 210 P CB -0.366 31.361 31.700 0.044 0.000 1.900 211 H N 1.860 120.936 119.070 0.010 0.000 1.519 211 H HA -0.159 4.397 4.556 0.000 0.000 0.334 211 H C -0.274 175.039 175.328 -0.024 0.000 0.779 211 H CA 0.449 56.497 56.048 -0.001 0.000 1.116 211 H CB -0.512 29.255 29.762 0.008 0.000 1.484 211 H HN 0.383 nan 8.280 nan 0.000 0.260 212 L N 3.831 124.950 121.223 -0.172 0.000 2.261 212 L HA 0.187 4.527 4.340 0.000 0.000 0.289 212 L C 0.373 177.109 176.870 -0.224 0.000 1.059 212 L CA -0.309 54.417 54.840 -0.189 0.000 0.816 212 L CB 0.869 42.804 42.059 -0.207 0.000 1.191 212 L HN 0.187 nan 8.230 nan 0.000 0.431 213 L N 4.448 125.593 121.223 -0.130 0.000 2.319 213 L HA 0.143 4.483 4.340 0.000 0.000 0.280 213 L C 1.393 178.258 176.870 -0.008 0.000 1.099 213 L CA -0.019 54.767 54.840 -0.091 0.000 0.828 213 L CB 1.125 43.174 42.059 -0.016 0.000 1.150 213 L HN 0.694 nan 8.230 nan 0.000 0.442 214 Q N 1.895 121.670 119.800 -0.040 0.000 2.135 214 Q HA -0.094 4.246 4.340 0.000 0.000 0.204 214 Q C -0.264 175.767 176.000 0.052 0.000 0.981 214 Q CA 1.043 56.837 55.803 -0.016 0.000 0.856 214 Q CB 0.263 28.984 28.738 -0.028 0.000 0.902 214 Q HN 0.486 nan 8.270 nan 0.000 0.425 215 V N 1.247 121.198 119.914 0.061 0.000 2.638 215 V HA 0.290 4.410 4.120 0.000 0.000 0.306 215 V C -0.751 175.373 176.094 0.050 0.000 1.052 215 V CA -0.691 61.651 62.300 0.070 0.000 0.885 215 V CB 2.179 34.020 31.823 0.030 0.000 0.999 215 V HN 0.070 nan 8.190 nan 0.000 0.424 216 I N 5.348 125.935 120.570 0.027 0.000 2.362 216 I HA 0.458 4.628 4.170 0.000 0.000 0.289 216 I C -0.375 175.714 176.117 -0.047 0.000 0.994 216 I CA -0.571 60.693 61.300 -0.060 0.000 1.158 216 I CB 1.669 39.539 38.000 -0.217 0.000 1.315 216 I HN 0.438 nan 8.210 nan 0.000 0.451 217 L N 6.976 128.176 121.223 -0.038 0.000 2.262 217 L HA 0.366 4.706 4.340 0.000 0.000 0.288 217 L C -0.242 176.607 176.870 -0.034 0.000 1.035 217 L CA -0.244 54.580 54.840 -0.026 0.000 0.820 217 L CB 0.396 42.446 42.059 -0.015 0.000 1.204 217 L HN 0.448 nan 8.230 nan 0.000 0.424 218 N N 3.195 121.876 118.700 -0.032 0.000 2.511 218 N HA 0.273 5.013 4.740 0.000 0.000 0.249 218 N C -0.726 174.776 175.510 -0.014 0.000 0.971 218 N CA -0.633 52.399 53.050 -0.030 0.000 0.938 218 N CB 1.701 40.165 38.487 -0.038 0.000 1.131 218 N HN 0.263 nan 8.380 nan 0.000 0.505 219 K N 1.042 121.435 120.400 -0.012 0.000 2.206 219 K HA 0.327 4.647 4.320 0.000 0.000 0.264 219 K C -1.115 175.482 176.600 -0.005 0.000 0.967 219 K CA -0.550 55.734 56.287 -0.005 0.000 0.844 219 K CB 0.645 33.142 32.500 -0.005 0.000 1.099 219 K HN 0.218 nan 8.250 nan 0.000 0.441 220 D N 3.460 123.860 120.400 0.000 0.000 2.398 220 D HA 0.037 4.678 4.640 0.000 0.000 0.250 220 D C 0.313 176.613 176.300 -0.001 0.000 1.287 220 D CA 0.344 54.345 54.000 0.001 0.000 0.992 220 D CB 0.677 41.480 40.800 0.004 0.000 1.071 220 D HN 0.595 nan 8.370 nan 0.000 0.514 221 T N 0.905 115.457 114.554 -0.003 0.000 2.699 221 T HA -0.173 4.177 4.350 0.000 0.000 0.268 221 T C 1.140 175.839 174.700 -0.002 0.000 1.036 221 T CA 0.991 63.089 62.100 -0.003 0.000 1.147 221 T CB -0.207 68.658 68.868 -0.005 0.000 0.862 221 T HN 0.508 nan 8.240 nan 0.000 0.446 234 N N 0.759 119.346 118.700 -0.189 0.000 2.442 234 N HA 0.036 4.776 4.740 0.000 0.000 0.265 234 N C 0.755 176.185 175.510 -0.133 0.000 1.138 234 N CA -0.167 52.761 53.050 -0.202 0.000 0.956 234 N CB 0.471 38.885 38.487 -0.121 0.000 1.067 234 N HN 0.374 nan 8.380 nan 0.000 0.474 235 H N 1.538 120.592 119.070 -0.028 0.000 2.287 235 H HA -0.131 4.425 4.556 0.000 0.000 0.292 235 H C 0.721 176.046 175.328 -0.005 0.000 1.068 235 H CA 1.329 57.366 56.048 -0.019 0.000 1.192 235 H CB 0.051 29.814 29.762 0.003 0.000 1.360 235 H HN 0.233 nan 8.280 nan 0.000 0.516 236 V N 2.731 122.744 119.914 0.164 0.000 2.546 236 V HA 0.075 4.195 4.120 0.000 0.000 0.260 236 V C 0.773 176.943 176.094 0.126 0.000 0.933 236 V CA -0.123 62.258 62.300 0.135 0.000 0.994 236 V CB -0.153 31.755 31.823 0.141 0.000 1.160 236 V HN 0.365 nan 8.190 nan 0.000 0.523 237 M N 1.655 121.314 119.600 0.098 0.000 2.568 237 M HA 0.321 4.801 4.480 0.000 0.000 0.226 237 M C 0.371 176.836 176.300 0.275 0.000 1.148 237 M CA 0.353 55.732 55.300 0.131 0.000 1.007 237 M CB -0.254 32.432 32.600 0.144 0.000 1.651 237 M HN 0.263 nan 8.290 nan 0.000 0.488 238 L N 3.041 124.390 121.223 0.209 0.000 2.540 238 L HA -0.051 4.289 4.340 0.000 0.000 0.276 238 L C 0.379 177.310 176.870 0.101 0.000 1.212 238 L CA 0.495 55.417 54.840 0.137 0.000 0.893 238 L CB -0.106 42.039 42.059 0.143 0.000 1.138 238 L HN 0.534 nan 8.230 nan 0.000 0.491 239 N N -0.264 118.357 118.700 -0.132 0.000 2.936 239 N HA -0.203 4.537 4.740 0.000 0.000 0.236 239 N C -0.091 175.329 175.510 -0.151 0.000 0.930 239 N CA 0.974 53.875 53.050 -0.249 0.000 0.966 239 N CB -1.210 37.225 38.487 -0.087 0.000 1.090 239 N HN 0.612 nan 8.380 nan 0.000 0.592 240 H N 0.018 119.075 119.070 -0.021 0.000 2.511 240 H HA 0.322 4.878 4.556 0.000 0.000 0.346 240 H C 0.253 175.569 175.328 -0.021 0.000 1.128 240 H CA -0.571 55.459 56.048 -0.029 0.000 1.342 240 H CB 1.180 30.908 29.762 -0.057 0.000 1.470 240 H HN 0.065 nan 8.280 nan 0.000 0.546 241 L N 3.758 124.985 121.223 0.006 0.000 2.319 241 L HA 0.151 4.491 4.340 0.000 0.000 0.280 241 L C -1.228 175.530 176.870 -0.187 0.000 1.099 241 L CA 0.094 54.929 54.840 -0.009 0.000 0.828 241 L CB -0.214 41.835 42.059 -0.017 0.000 1.150 241 L HN 0.399 nan 8.230 nan 0.000 0.442 242 Y N 3.637 123.953 120.300 0.028 0.000 2.549 242 Y HA 0.834 5.384 4.550 -0.000 0.000 0.339 242 Y C 0.136 176.031 175.900 -0.009 0.000 1.053 242 Y CA -0.337 57.767 58.100 0.007 0.000 1.105 242 Y CB 2.089 40.550 38.460 0.001 0.000 1.258 242 Y HN 0.729 nan 8.280 nan 0.000 0.478 243 A N 1.774 124.675 122.820 0.136 0.000 2.594 243 A HA 0.731 5.051 4.320 0.000 0.000 0.295 243 A C -1.748 175.856 177.584 0.034 0.000 1.071 243 A CA -0.775 51.291 52.037 0.047 0.000 0.685 243 A CB 1.086 20.088 19.000 0.005 0.000 1.285 243 A HN 0.702 nan 8.150 nan 0.000 0.405 244 L N 0.934 122.149 121.223 -0.012 0.000 2.439 244 L HA 0.395 4.735 4.340 0.000 0.000 0.259 244 L C 0.927 177.787 176.870 -0.016 0.000 1.129 244 L CA -0.634 54.197 54.840 -0.014 0.000 0.803 244 L CB 1.210 43.245 42.059 -0.040 0.000 1.161 244 L HN 0.744 nan 8.230 nan 0.000 0.462 245 S N 1.148 116.845 115.700 -0.006 0.000 2.558 245 S HA 0.125 4.595 4.470 0.000 0.000 0.293 245 S C 0.125 174.717 174.600 -0.013 0.000 1.292 245 S CA -0.337 57.859 58.200 -0.006 0.000 1.063 245 S CB -0.025 63.176 63.200 0.001 0.000 0.831 245 S HN 0.247 nan 8.310 nan 0.000 0.499 246 I N 3.501 124.064 120.570 -0.012 0.000 2.668 246 I HA 0.042 4.212 4.170 0.000 0.000 0.285 246 I C 0.715 176.831 176.117 -0.002 0.000 1.168 246 I CA 0.760 62.053 61.300 -0.012 0.000 1.424 246 I CB 0.208 38.202 38.000 -0.009 0.000 1.377 246 I HN 0.371 nan 8.210 nan 0.000 0.560 247 K N 5.416 125.818 120.400 0.004 0.000 2.426 247 K HA 0.172 4.492 4.320 0.000 0.000 0.254 247 K C -0.771 175.844 176.600 0.024 0.000 0.936 247 K CA -0.693 55.603 56.287 0.016 0.000 0.801 247 K CB 1.428 33.943 32.500 0.025 0.000 1.139 247 K HN 0.511 nan 8.250 nan 0.000 0.424 248 D N 1.967 122.380 120.400 0.022 0.000 2.701 248 D HA -0.161 4.479 4.640 0.000 0.000 0.235 248 D C -0.637 175.678 176.300 0.025 0.000 1.155 248 D CA 1.545 55.559 54.000 0.024 0.000 0.649 248 D CB -1.001 39.818 40.800 0.030 0.000 1.050 248 D HN 0.744 nan 8.370 nan 0.000 0.425 249 S N -2.894 112.818 115.700 0.019 0.000 3.490 249 S HA -0.215 4.255 4.470 0.000 0.000 0.301 249 S C 0.103 174.716 174.600 0.022 0.000 1.233 249 S CA 0.774 58.984 58.200 0.017 0.000 0.914 249 S CB -1.096 62.114 63.200 0.017 0.000 1.047 249 S HN 0.704 nan 8.310 nan 0.000 0.602 250 V N 1.418 121.346 119.914 0.023 0.000 2.444 250 V HA 0.648 4.768 4.120 0.000 0.000 0.294 250 V C 0.004 176.084 176.094 -0.023 0.000 1.022 250 V CA -0.903 61.411 62.300 0.023 0.000 0.850 250 V CB 1.643 33.514 31.823 0.079 0.000 0.992 250 V HN 0.392 nan 8.190 nan 0.000 0.426 251 M N 5.943 125.520 119.600 -0.040 0.000 2.233 251 M HA 0.462 4.942 4.480 0.000 0.000 0.350 251 M C -0.831 175.359 176.300 -0.182 0.000 1.176 251 M CA -0.203 55.049 55.300 -0.079 0.000 1.150 251 M CB 1.527 34.098 32.600 -0.049 0.000 1.530 251 M HN 0.527 nan 8.290 nan 0.000 0.459 252 V N 5.551 125.326 119.914 -0.232 0.000 2.380 252 V HA 0.434 4.554 4.120 0.000 0.000 0.286 252 V C -0.373 175.614 176.094 -0.178 0.000 1.015 252 V CA -0.614 61.457 62.300 -0.382 0.000 0.834 252 V CB 1.148 32.617 31.823 -0.590 0.000 1.009 252 V HN 0.707 nan 8.190 nan 0.000 0.428 253 L N 3.251 124.405 121.223 -0.115 0.000 2.322 253 L HA 0.800 5.140 4.340 0.000 0.000 0.279 253 L C 0.196 177.078 176.870 0.020 0.000 1.036 253 L CA -0.102 54.725 54.840 -0.021 0.000 0.807 253 L CB 1.947 44.006 42.059 0.001 0.000 1.226 253 L HN 0.652 nan 8.230 nan 0.000 0.433 254 S N 1.160 116.908 115.700 0.080 0.000 2.564 254 S HA 0.927 5.397 4.470 0.000 0.000 0.274 254 S C -1.429 173.274 174.600 0.172 0.000 1.124 254 S CA -0.268 57.999 58.200 0.112 0.000 0.869 254 S CB 1.994 65.247 63.200 0.088 0.000 1.105 254 S HN 0.805 nan 8.310 nan 0.000 0.472 255 A N 1.915 124.830 122.820 0.159 0.000 2.604 255 A HA 0.738 5.058 4.320 0.000 0.000 0.295 255 A C -1.012 176.612 177.584 0.066 0.000 1.067 255 A CA -0.670 51.445 52.037 0.129 0.000 0.683 255 A CB 1.495 20.562 19.000 0.111 0.000 1.281 255 A HN 0.621 nan 8.150 nan 0.000 0.407 256 T N 1.836 116.368 114.554 -0.037 0.000 2.771 256 T HA 0.656 5.006 4.350 0.000 0.000 0.281 256 T C -0.765 173.848 174.700 -0.145 0.000 0.982 256 T CA 0.126 62.228 62.100 0.004 0.000 0.978 256 T CB 0.405 69.299 68.868 0.042 0.000 0.930 256 T HN 0.633 nan 8.240 nan 0.000 0.447 257 H N 0.663 119.832 119.070 0.165 0.000 2.797 257 H HA 0.628 5.184 4.556 0.000 0.000 0.372 257 H C -0.083 175.325 175.328 0.134 0.000 1.168 257 H CA -0.918 55.217 56.048 0.145 0.000 1.163 257 H CB 1.471 31.292 29.762 0.097 0.000 1.778 257 H HN 0.314 nan 8.280 nan 0.000 0.551 258 R N 1.704 122.321 120.500 0.195 0.000 2.393 258 R HA 0.301 4.641 4.340 0.000 0.000 0.310 258 R C -1.646 174.665 176.300 0.019 0.000 0.968 258 R CA -0.812 55.249 56.100 -0.065 0.000 0.867 258 R CB 0.847 31.076 30.300 -0.117 0.000 1.124 258 R HN 0.697 nan 8.270 nan 0.000 0.450 259 Y N 5.685 125.884 120.300 -0.169 0.000 2.332 259 Y HA 0.211 4.761 4.550 -0.000 0.000 0.326 259 Y C 0.074 175.888 175.900 -0.142 0.000 0.978 259 Y CA -0.269 57.766 58.100 -0.108 0.000 1.205 259 Y CB 0.771 39.192 38.460 -0.064 0.000 1.131 259 Y HN 0.857 nan 8.280 nan 0.000 0.462 260 K N 2.480 122.537 120.400 -0.571 0.000 2.331 260 K HA -0.359 3.961 4.320 0.000 0.000 0.159 260 K C 0.211 176.651 176.600 -0.268 0.000 0.830 260 K CA 2.219 58.259 56.287 -0.412 0.000 0.383 260 K CB -0.747 31.491 32.500 -0.438 0.000 0.742 260 K HN 0.688 nan 8.250 nan 0.000 0.782 261 K N 1.793 122.075 120.400 -0.196 0.000 2.399 261 K HA 0.148 4.468 4.320 0.000 0.000 0.204 261 K C -0.341 176.136 176.600 -0.207 0.000 1.023 261 K CA 0.010 56.200 56.287 -0.162 0.000 1.127 261 K CB 0.583 33.059 32.500 -0.040 0.000 0.856 261 K HN 0.155 nan 8.250 nan 0.000 0.514 262 K N 0.742 120.984 120.400 -0.262 0.000 2.203 262 K HA 0.342 4.662 4.320 0.000 0.000 0.251 262 K C -0.873 175.530 176.600 -0.328 0.000 0.944 262 K CA -0.687 55.518 56.287 -0.136 0.000 0.829 262 K CB 1.495 34.020 32.500 0.042 0.000 1.125 262 K HN -0.125 nan 8.250 nan 0.000 0.430 263 Y N -0.233 120.120 120.300 0.089 0.000 2.350 263 Y HA 0.386 4.936 4.550 0.000 0.000 0.338 263 Y C -0.199 175.748 175.900 0.079 0.000 0.961 263 Y CA -1.004 57.148 58.100 0.087 0.000 1.100 263 Y CB 2.194 40.690 38.460 0.061 0.000 1.179 263 Y HN 0.220 nan 8.280 nan 0.000 0.454 264 V N 3.207 123.251 119.914 0.217 0.000 2.540 264 V HA 0.551 4.671 4.120 0.000 0.000 0.302 264 V C -0.686 175.507 176.094 0.165 0.000 1.035 264 V CA -0.343 62.053 62.300 0.159 0.000 0.873 264 V CB 1.930 33.820 31.823 0.111 0.000 0.992 264 V HN 0.842 nan 8.190 nan 0.000 0.428 265 T N 5.211 119.838 114.554 0.121 0.000 2.781 265 T HA 0.385 4.735 4.350 0.000 0.000 0.305 265 T C -0.066 174.695 174.700 0.102 0.000 1.001 265 T CA -0.094 62.065 62.100 0.099 0.000 0.950 265 T CB 0.578 69.476 68.868 0.050 0.000 0.955 265 T HN 0.806 nan 8.240 nan 0.000 0.471 266 T N 4.658 119.289 114.554 0.129 0.000 2.799 266 T HA 0.545 4.895 4.350 0.000 0.000 0.286 266 T C -0.323 174.444 174.700 0.112 0.000 0.973 266 T CA -0.665 61.505 62.100 0.117 0.000 1.035 266 T CB 0.653 69.596 68.868 0.126 0.000 0.932 266 T HN 0.188 nan 8.240 nan 0.000 0.469 267 L N 3.512 124.804 121.223 0.116 0.000 2.313 267 L HA 0.580 4.920 4.340 0.000 0.000 0.283 267 L C -0.644 176.315 176.870 0.149 0.000 1.013 267 L CA -0.651 54.261 54.840 0.121 0.000 0.816 267 L CB 1.525 43.691 42.059 0.177 0.000 1.236 267 L HN 0.462 nan 8.230 nan 0.000 0.419 268 L N 3.865 125.139 121.223 0.084 0.000 2.305 268 L HA 0.509 4.849 4.340 0.000 0.000 0.284 268 L C -1.275 175.617 176.870 0.037 0.000 1.013 268 L CA -0.088 54.813 54.840 0.102 0.000 0.819 268 L CB 0.697 42.793 42.059 0.061 0.000 1.227 268 L HN 0.333 nan 8.230 nan 0.000 0.417 269 Y N 5.009 125.323 120.300 0.023 0.000 2.383 269 Y HA 0.512 5.062 4.550 -0.000 0.000 0.344 269 Y C 0.184 176.094 175.900 0.016 0.000 0.986 269 Y CA -0.132 57.980 58.100 0.019 0.000 1.175 269 Y CB 0.925 39.394 38.460 0.015 0.000 1.152 269 Y HN 0.474 nan 8.280 nan 0.000 0.511 270 K N 5.837 126.290 120.400 0.087 0.000 2.535 270 K HA 0.454 4.774 4.320 0.000 0.000 0.250 270 K C -3.185 173.440 176.600 0.041 0.000 0.948 270 K CA -2.111 54.211 56.287 0.057 0.000 0.796 270 K CB 1.988 34.505 32.500 0.027 0.000 1.216 270 K HN 0.256 nan 8.250 nan 0.000 0.432 271 P HA 0.122 nan 4.420 nan 0.000 0.269 271 P C -0.411 176.900 177.300 0.019 0.000 1.215 271 P CA -0.103 63.017 63.100 0.033 0.000 0.780 271 P CB 0.549 32.268 31.700 0.032 0.000 0.898 272 I N 0.000 120.578 120.570 0.014 0.000 2.984 272 I HA 0.000 4.170 4.170 0.000 0.000 0.288 272 I CA 0.000 61.305 61.300 0.008 0.000 1.566 272 I CB 0.000 38.002 38.000 0.004 0.000 1.214 272 I HN 0.000 nan 8.210 nan 0.000 0.494