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 2qrd_1_B DATA FIRST_RESID 205 DATA SEQUENCE SEQYSTEIPA FLTSNXXQEL KLPKPPSLPP HLEKCILNSN TAYKEDQSVL DATA SEQUENCE PNPNHVLLNH LAAANTQLGV LALSATTRYH RKYVTTAMFK NFD 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 205 S HA 0.000 nan 4.470 nan 0.000 0.327 205 S C 0.000 174.545 174.600 -0.092 0.000 1.055 205 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 205 S CB 0.000 63.205 63.200 0.008 0.000 0.593 206 E N 1.681 121.761 120.200 -0.201 0.000 2.280 206 E HA 0.294 4.644 4.350 0.000 0.000 0.264 206 E C -0.399 175.934 176.600 -0.446 0.000 1.064 206 E CA -0.721 55.436 56.400 -0.405 0.000 0.900 206 E CB 0.514 29.777 29.700 -0.728 0.000 1.123 206 E HN 0.476 nan 8.360 nan 0.000 0.418 207 Q N 1.743 121.320 119.800 -0.373 0.000 2.503 207 Q HA 0.212 4.552 4.340 0.000 0.000 0.227 207 Q C -0.810 175.057 176.000 -0.221 0.000 1.109 207 Q CA -0.153 55.520 55.803 -0.217 0.000 0.922 207 Q CB -0.109 28.563 28.738 -0.110 0.000 1.249 207 Q HN 0.392 nan 8.270 nan 0.000 0.530 208 Y N 0.402 120.708 120.300 0.009 0.000 2.309 208 Y HA 0.199 4.751 4.550 0.003 0.000 0.327 208 Y C 0.923 176.830 175.900 0.011 0.000 1.172 208 Y CA 0.037 58.143 58.100 0.010 0.000 1.280 208 Y CB 1.431 39.895 38.460 0.007 0.000 1.234 208 Y HN 0.335 nan 8.280 nan 0.000 0.512 209 S N 0.385 116.200 115.700 0.192 0.000 2.600 209 S HA 0.280 4.751 4.470 0.000 0.000 0.300 209 S C 0.526 175.178 174.600 0.087 0.000 1.087 209 S CA -0.326 57.938 58.200 0.108 0.000 0.965 209 S CB 1.707 64.954 63.200 0.079 0.000 1.089 209 S HN 0.781 nan 8.310 nan 0.000 0.496 210 T N 1.003 115.592 114.554 0.058 0.000 2.990 210 T HA 0.291 4.641 4.350 0.000 0.000 0.249 210 T C -0.355 174.363 174.700 0.030 0.000 1.039 210 T CA 0.171 62.294 62.100 0.039 0.000 1.036 210 T CB -0.110 68.775 68.868 0.029 0.000 0.994 210 T HN 0.550 nan 8.240 nan 0.000 0.489 211 E N 1.460 121.681 120.200 0.034 0.000 2.179 211 E HA 0.385 4.736 4.350 0.000 0.000 0.275 211 E C -0.395 176.221 176.600 0.027 0.000 0.945 211 E CA -0.670 55.746 56.400 0.026 0.000 0.792 211 E CB 1.918 31.634 29.700 0.026 0.000 1.125 211 E HN 0.469 nan 8.360 nan 0.000 0.397 212 I N 3.571 124.148 120.570 0.012 0.000 2.710 212 I HA -0.016 4.155 4.170 0.000 0.000 0.286 212 I C -1.788 174.330 176.117 0.002 0.000 1.181 212 I CA -1.199 60.099 61.300 -0.003 0.000 1.430 212 I CB -0.293 37.691 38.000 -0.026 0.000 1.367 212 I HN 0.152 nan 8.210 nan 0.000 0.577 213 P HA 0.046 nan 4.420 nan 0.000 0.268 213 P C 0.106 177.393 177.300 -0.022 0.000 1.204 213 P CA -0.122 63.014 63.100 0.060 0.000 0.768 213 P CB 0.922 32.707 31.700 0.142 0.000 0.842 214 A N 3.039 125.913 122.820 0.091 0.000 2.016 214 A HA -0.089 4.231 4.320 0.000 0.000 0.217 214 A C 1.633 179.253 177.584 0.059 0.000 1.162 214 A CA 0.749 52.819 52.037 0.055 0.000 0.662 214 A CB -1.298 17.751 19.000 0.081 0.000 0.812 214 A HN 0.666 nan 8.150 nan 0.000 0.450 215 F N -0.243 119.710 119.950 0.004 0.000 2.365 215 F HA 0.022 4.549 4.527 0.001 0.000 0.300 215 F C 1.348 177.151 175.800 0.004 0.000 1.090 215 F CA 0.924 58.926 58.000 0.004 0.000 1.408 215 F CB -0.696 38.306 39.000 0.003 0.000 1.060 215 F HN 0.083 nan 8.300 nan 0.000 0.534 216 L N -0.090 120.646 121.223 -0.811 0.000 2.418 216 L HA 0.020 4.360 4.340 0.000 0.000 0.218 216 L C 1.751 178.470 176.870 -0.252 0.000 1.125 216 L CA 0.873 55.359 54.840 -0.591 0.000 0.835 216 L CB -0.706 40.962 42.059 -0.651 0.000 0.953 216 L HN 0.157 nan 8.230 nan 0.000 0.454 217 T N -1.551 112.901 114.554 -0.170 0.000 3.107 217 T HA 0.045 4.396 4.350 0.000 0.000 0.249 217 T C 0.905 175.576 174.700 -0.047 0.000 1.096 217 T CA 0.176 62.224 62.100 -0.087 0.000 1.012 217 T CB 0.145 68.977 68.868 -0.060 0.000 0.977 217 T HN 0.044 nan 8.240 nan 0.000 0.527 218 S N 1.632 117.309 115.700 -0.039 0.000 2.562 218 S HA 0.546 5.017 4.470 0.000 0.000 0.275 218 S C 0.768 175.362 174.600 -0.009 0.000 1.281 218 S CA -0.461 57.735 58.200 -0.006 0.000 1.045 218 S CB 0.155 63.370 63.200 0.025 0.000 0.962 218 S HN 0.671 nan 8.310 nan 0.000 0.503 223 E N -0.035 120.178 120.200 0.023 0.000 2.496 223 E HA 0.742 5.092 4.350 0.000 0.000 0.200 223 E C 0.617 177.235 176.600 0.031 0.000 1.016 223 E CA 0.668 57.081 56.400 0.023 0.000 0.962 223 E CB -0.236 29.474 29.700 0.018 0.000 1.071 223 E HN 1.819 nan 8.360 nan 0.000 0.457 224 L N -0.488 120.761 121.223 0.044 0.000 2.343 224 L HA 0.950 5.290 4.340 0.000 0.000 0.275 224 L C 0.779 177.681 176.870 0.053 0.000 1.056 224 L CA -0.709 54.166 54.840 0.058 0.000 0.804 224 L CB 0.364 42.482 42.059 0.099 0.000 1.203 224 L HN 0.423 nan 8.230 nan 0.000 0.440 225 K N 3.927 124.352 120.400 0.042 0.000 2.206 225 K HA 0.698 5.018 4.320 0.000 0.000 0.268 225 K C -0.664 175.959 176.600 0.038 0.000 1.111 225 K CA -0.113 56.193 56.287 0.033 0.000 0.955 225 K CB -0.273 nan 32.500 nan 0.000 1.406 225 K HN 0.710 nan 8.250 nan 0.000 0.427 226 L N 2.667 123.920 121.223 0.050 0.000 2.334 226 L HA 0.596 4.936 4.340 0.000 0.000 0.270 226 L C -1.365 175.532 176.870 0.045 0.000 1.018 226 L CA -2.047 52.830 54.840 0.063 0.000 0.811 226 L CB 1.847 43.969 42.059 0.106 0.000 1.271 226 L HN 0.654 nan 8.230 nan 0.000 0.443 227 P HA 0.231 nan 4.420 nan 0.000 0.274 227 P C -1.286 176.036 177.300 0.035 0.000 1.237 227 P CA -0.530 62.589 63.100 0.031 0.000 0.793 227 P CB 0.836 32.551 31.700 0.026 0.000 0.977 228 K N 1.421 121.837 120.400 0.026 0.000 2.144 228 K HA 0.371 4.691 4.320 0.000 0.000 0.270 228 K C -1.704 174.910 176.600 0.024 0.000 1.005 228 K CA -1.410 54.891 56.287 0.024 0.000 0.932 228 K CB 0.120 32.630 32.500 0.018 0.000 1.021 228 K HN 0.497 nan 8.250 nan 0.000 0.462 229 P HA 0.148 nan 4.420 nan 0.000 0.272 229 P C -2.476 174.835 177.300 0.018 0.000 1.230 229 P CA -0.994 62.119 63.100 0.022 0.000 0.788 229 P CB -0.445 31.268 31.700 0.021 0.000 0.949 230 P HA 0.038 nan 4.420 nan 0.000 0.269 230 P C -0.063 177.243 177.300 0.010 0.000 1.209 230 P CA -0.104 63.006 63.100 0.016 0.000 0.776 230 P CB 0.262 31.974 31.700 0.021 0.000 0.876 231 S N 2.568 118.272 115.700 0.008 0.000 2.579 231 S HA 0.124 4.594 4.470 0.000 0.000 0.275 231 S C 0.600 175.196 174.600 -0.007 0.000 1.345 231 S CA -1.033 57.167 58.200 0.001 0.000 1.031 231 S CB 0.350 63.551 63.200 0.002 0.000 0.892 231 S HN 0.519 nan 8.310 nan 0.000 0.529 232 L N 3.271 124.483 121.223 -0.019 0.000 2.562 232 L HA 0.215 4.555 4.340 0.000 0.000 0.271 232 L C -1.827 175.014 176.870 -0.049 0.000 1.167 232 L CA -1.255 53.560 54.840 -0.043 0.000 0.917 232 L CB -0.002 42.029 42.059 -0.047 0.000 1.187 232 L HN 0.635 nan 8.230 nan 0.000 0.482 233 P HA 0.215 nan 4.420 nan 0.000 0.271 233 P C -2.297 174.954 177.300 -0.083 0.000 1.218 233 P CA -1.413 61.663 63.100 -0.041 0.000 0.780 233 P CB 0.043 31.741 31.700 -0.003 0.000 0.901 234 P HA -0.195 nan 4.420 nan 0.000 0.217 234 P C 1.430 178.729 177.300 -0.002 0.000 1.148 234 P CA 1.536 64.640 63.100 0.007 0.000 0.828 234 P CB -0.479 31.246 31.700 0.041 0.000 0.783 235 H N -1.108 117.931 119.070 -0.052 0.000 2.524 235 H HA 0.077 4.633 4.556 0.000 0.000 0.282 235 H C 1.290 176.566 175.328 -0.088 0.000 1.016 235 H CA 0.645 56.651 56.048 -0.071 0.000 1.270 235 H CB -0.939 28.776 29.762 -0.078 0.000 1.394 235 H HN 0.195 nan 8.280 nan 0.000 0.568 236 L N 0.817 121.775 121.223 -0.441 0.000 2.629 236 L HA 0.121 4.462 4.340 0.000 0.000 0.230 236 L C 1.589 178.363 176.870 -0.159 0.000 1.151 236 L CA 0.118 54.771 54.840 -0.312 0.000 0.924 236 L CB 0.187 42.035 42.059 -0.353 0.000 1.137 236 L HN 0.180 nan 8.230 nan 0.000 0.457 237 E N 0.701 120.832 120.200 -0.115 0.000 2.276 237 E HA -0.008 4.342 4.350 0.000 0.000 0.193 237 E C 0.366 176.935 176.600 -0.052 0.000 0.983 237 E CA 0.253 56.612 56.400 -0.069 0.000 0.861 237 E CB 0.484 30.154 29.700 -0.051 0.000 0.817 237 E HN 0.354 nan 8.360 nan 0.000 0.485 238 K N 0.468 120.837 120.400 -0.051 0.000 2.323 238 K HA 0.429 4.750 4.320 0.000 0.000 0.259 238 K C -1.068 175.507 176.600 -0.042 0.000 0.947 238 K CA -0.704 55.559 56.287 -0.039 0.000 0.819 238 K CB 1.768 34.249 32.500 -0.031 0.000 1.109 238 K HN -0.094 nan 8.250 nan 0.000 0.429 239 C N 5.583 124.862 119.300 -0.035 0.000 2.319 239 C HA 0.399 4.860 4.460 0.000 0.000 0.335 239 C C 1.691 176.665 174.990 -0.027 0.000 1.274 239 C CA -1.015 57.984 59.018 -0.032 0.000 1.806 239 C CB -0.870 26.854 27.740 -0.027 0.000 2.329 239 C HN 1.114 nan 8.230 nan 0.000 0.524 240 I N 3.523 124.077 120.570 -0.027 0.000 3.001 240 I HA -0.009 4.162 4.170 0.000 0.000 0.268 240 I C 1.487 177.596 176.117 -0.014 0.000 1.267 240 I CA 1.264 62.550 61.300 -0.024 0.000 1.472 240 I CB -0.300 37.681 38.000 -0.032 0.000 1.089 240 I HN 0.701 nan 8.210 nan 0.000 0.468 241 L N 1.327 122.543 121.223 -0.011 0.000 2.217 241 L HA -0.065 4.276 4.340 0.000 0.000 0.211 241 L C 1.591 178.457 176.870 -0.007 0.000 1.107 241 L CA 0.824 55.662 54.840 -0.004 0.000 0.783 241 L CB -0.627 41.429 42.059 -0.005 0.000 0.919 241 L HN 0.366 nan 8.230 nan 0.000 0.442 242 N N -0.234 118.458 118.700 -0.014 0.000 2.575 242 N HA -0.059 4.682 4.740 0.000 0.000 0.192 242 N C 0.537 176.031 175.510 -0.027 0.000 1.200 242 N CA 0.227 53.265 53.050 -0.019 0.000 0.897 242 N CB -0.011 38.464 38.487 -0.020 0.000 0.990 242 N HN 0.126 nan 8.380 nan 0.000 0.449 243 S N 0.495 116.182 115.700 -0.021 0.000 2.525 243 S HA 0.417 4.887 4.470 0.000 0.000 0.290 243 S C -0.082 174.505 174.600 -0.022 0.000 1.152 243 S CA -0.617 57.571 58.200 -0.021 0.000 1.072 243 S CB 1.147 64.341 63.200 -0.011 0.000 1.027 243 S HN 0.123 nan 8.310 nan 0.000 0.500 244 N N 1.816 120.495 118.700 -0.035 0.000 2.581 244 N HA 0.109 4.849 4.740 0.000 0.000 0.274 244 N C 0.781 176.307 175.510 0.026 0.000 1.629 244 N CA 0.365 53.398 53.050 -0.028 0.000 0.884 244 N CB 0.048 38.459 38.487 -0.128 0.000 1.423 244 N HN 0.710 nan 8.380 nan 0.000 0.507 245 T N -2.376 112.212 114.554 0.057 0.000 2.803 245 T HA -0.012 4.339 4.350 0.000 0.000 0.269 245 T C 1.028 175.842 174.700 0.191 0.000 1.052 245 T CA 1.200 63.357 62.100 0.095 0.000 1.136 245 T CB 0.075 68.979 68.868 0.059 0.000 0.864 245 T HN 0.290 nan 8.240 nan 0.000 0.467 246 A N 0.761 123.695 122.820 0.189 0.000 3.248 246 A HA 0.582 4.902 4.320 0.000 0.000 0.315 246 A C 0.506 178.194 177.584 0.174 0.000 0.974 246 A CA -0.897 51.231 52.037 0.152 0.000 0.939 246 A CB -0.329 18.719 19.000 0.081 0.000 1.061 246 A HN 0.611 nan 8.150 nan 0.000 0.481 247 Y N -1.561 118.746 120.300 0.011 0.000 2.458 247 Y HA 0.358 4.908 4.550 0.000 0.000 0.256 247 Y C 1.437 177.343 175.900 0.010 0.000 1.159 247 Y CA -0.427 57.680 58.100 0.012 0.000 1.261 247 Y CB 0.015 38.482 38.460 0.012 0.000 1.119 247 Y HN 0.188 nan 8.280 nan 0.000 0.524 248 K N 1.375 121.500 120.400 -0.459 0.000 2.031 248 K HA -0.082 4.239 4.320 0.000 0.000 0.205 248 K C 1.473 177.986 176.600 -0.144 0.000 1.049 248 K CA 1.647 57.721 56.287 -0.355 0.000 0.939 248 K CB 0.017 32.322 32.500 -0.325 0.000 0.717 248 K HN 0.560 nan 8.250 nan 0.000 0.438 249 E N -0.089 120.062 120.200 -0.081 0.000 2.060 249 E HA -0.076 4.274 4.350 0.000 0.000 0.189 249 E C -0.045 176.550 176.600 -0.008 0.000 0.974 249 E CA 0.636 57.015 56.400 -0.035 0.000 0.808 249 E CB 0.341 30.031 29.700 -0.016 0.000 0.768 249 E HN 0.046 nan 8.360 nan 0.000 0.453 250 D N -0.817 119.593 120.400 0.017 0.000 2.318 250 D HA -0.028 4.612 4.640 0.000 0.000 0.233 250 D C 0.110 176.452 176.300 0.070 0.000 1.348 250 D CA -0.073 53.949 54.000 0.037 0.000 0.983 250 D CB 0.644 41.464 40.800 0.032 0.000 1.416 250 D HN 0.061 nan 8.370 nan 0.000 0.558 251 Q N 1.336 121.192 119.800 0.093 0.000 2.364 251 Q HA -0.126 4.214 4.340 0.000 0.000 0.209 251 Q C 0.902 176.955 176.000 0.089 0.000 0.977 251 Q CA 1.563 57.445 55.803 0.133 0.000 0.885 251 Q CB -0.027 28.809 28.738 0.163 0.000 0.941 251 Q HN 0.280 nan 8.270 nan 0.000 0.464 252 S N -0.079 115.662 115.700 0.069 0.000 2.461 252 S HA 0.056 4.527 4.470 0.000 0.000 0.228 252 S C 0.894 175.530 174.600 0.059 0.000 1.005 252 S CA -0.009 58.226 58.200 0.058 0.000 0.942 252 S CB -0.264 62.966 63.200 0.049 0.000 0.776 252 S HN 0.189 nan 8.310 nan 0.000 0.514 253 V N 3.019 122.971 119.914 0.062 0.000 2.540 253 V HA 0.198 4.318 4.120 0.000 0.000 0.297 253 V C 0.145 176.274 176.094 0.057 0.000 1.024 253 V CA 0.350 62.686 62.300 0.061 0.000 1.105 253 V CB -0.017 31.841 31.823 0.059 0.000 0.938 253 V HN 0.426 nan 8.190 nan 0.000 0.482 254 L N 7.036 128.292 121.223 0.055 0.000 2.303 254 L HA 0.628 4.969 4.340 0.000 0.000 0.266 254 L C -1.971 174.918 176.870 0.032 0.000 1.011 254 L CA -1.940 52.924 54.840 0.039 0.000 0.818 254 L CB 1.909 43.990 42.059 0.036 0.000 1.326 254 L HN 0.446 nan 8.230 nan 0.000 0.435 255 P HA 0.128 nan 4.420 nan 0.000 0.274 255 P C -1.208 176.072 177.300 -0.033 0.000 1.246 255 P CA -0.575 62.521 63.100 -0.006 0.000 0.795 255 P CB 0.297 31.984 31.700 -0.021 0.000 1.006 256 N N 1.694 120.363 118.700 -0.052 0.000 2.458 256 N HA 0.126 4.866 4.740 0.000 0.000 0.258 256 N C -1.847 173.518 175.510 -0.242 0.000 1.219 256 N CA -0.559 52.404 53.050 -0.146 0.000 0.902 256 N CB -0.760 37.671 38.487 -0.095 0.000 1.076 256 N HN 0.389 nan 8.380 nan 0.000 0.455 257 P HA 0.131 nan 4.420 nan 0.000 0.278 257 P C -0.375 176.703 177.300 -0.371 0.000 1.258 257 P CA -0.637 62.285 63.100 -0.297 0.000 0.811 257 P CB 0.688 32.233 31.700 -0.257 0.000 1.063 258 N N 0.970 119.516 118.700 -0.257 0.000 2.438 258 N HA -0.059 4.681 4.740 0.000 0.000 0.267 258 N C 1.233 176.635 175.510 -0.181 0.000 1.222 258 N CA 0.301 53.188 53.050 -0.271 0.000 0.930 258 N CB -0.091 38.315 38.487 -0.136 0.000 1.083 258 N HN 0.278 nan 8.380 nan 0.000 0.476 259 H N 2.329 121.359 119.070 -0.067 0.000 2.460 259 H HA -0.122 4.435 4.556 0.000 0.000 0.297 259 H C 1.768 177.112 175.328 0.026 0.000 1.103 259 H CA 1.644 57.686 56.048 -0.010 0.000 1.292 259 H CB -0.362 29.410 29.762 0.017 0.000 1.376 259 H HN 0.543 nan 8.280 nan 0.000 0.531 260 V N -1.097 118.866 119.914 0.081 0.000 3.141 260 V HA -0.040 4.080 4.120 0.000 0.000 0.265 260 V C 1.791 177.950 176.094 0.109 0.000 1.126 260 V CA 1.007 63.353 62.300 0.077 0.000 1.141 260 V CB -0.728 31.076 31.823 -0.031 0.000 0.743 260 V HN 0.207 nan 8.190 nan 0.000 0.492 261 L N 0.182 121.445 121.223 0.068 0.000 2.700 261 L HA 0.367 4.707 4.340 0.000 0.000 0.234 261 L C 0.288 177.286 176.870 0.215 0.000 1.156 261 L CA -0.489 54.369 54.840 0.030 0.000 0.946 261 L CB 0.207 42.228 42.059 -0.063 0.000 1.216 261 L HN 0.218 nan 8.230 nan 0.000 0.493 262 L N 1.014 122.374 121.223 0.229 0.000 2.499 262 L HA 0.000 4.340 4.340 0.000 0.000 0.273 262 L C 0.868 177.858 176.870 0.200 0.000 1.195 262 L CA 0.635 55.599 54.840 0.206 0.000 0.882 262 L CB -0.671 41.503 42.059 0.192 0.000 1.133 262 L HN 0.316 nan 8.230 nan 0.000 0.483 263 N N 1.143 119.921 118.700 0.130 0.000 2.710 263 N HA -0.228 4.512 4.740 0.000 0.000 0.249 263 N C -0.532 174.962 175.510 -0.027 0.000 1.059 263 N CA 0.396 53.477 53.050 0.051 0.000 0.720 263 N CB -0.959 37.540 38.487 0.019 0.000 0.983 263 N HN 0.584 nan 8.380 nan 0.000 0.544 264 H N 0.359 119.445 119.070 0.026 0.000 2.527 264 H HA 0.219 4.776 4.556 0.001 0.000 0.321 264 H C 0.286 175.614 175.328 -0.000 0.000 1.087 264 H CA -0.797 55.259 56.048 0.014 0.000 1.337 264 H CB 1.205 30.976 29.762 0.015 0.000 1.440 264 H HN 0.113 nan 8.280 nan 0.000 0.490 265 L N 3.168 124.432 121.223 0.069 0.000 2.462 265 L HA 0.271 4.611 4.340 0.000 0.000 0.272 265 L C -0.170 176.720 176.870 0.034 0.000 1.166 265 L CA 0.097 54.954 54.840 0.029 0.000 0.880 265 L CB -0.069 41.991 42.059 0.001 0.000 1.142 265 L HN 0.673 nan 8.230 nan 0.000 0.473 266 A N 4.461 127.284 122.820 0.005 0.000 2.322 266 A HA 0.999 5.320 4.320 0.000 0.000 0.327 266 A C -0.752 176.809 177.584 -0.039 0.000 1.134 266 A CA -0.107 51.922 52.037 -0.012 0.000 0.831 266 A CB 1.378 20.369 19.000 -0.014 0.000 1.288 266 A HN 1.329 nan 8.150 nan 0.000 0.472 267 A N -0.661 122.137 122.820 -0.036 0.000 2.572 267 A HA 0.892 5.212 4.320 0.000 0.000 0.295 267 A C -0.568 176.998 177.584 -0.031 0.000 1.072 267 A CA 0.058 52.068 52.037 -0.045 0.000 0.691 267 A CB 1.322 20.308 19.000 -0.025 0.000 1.291 267 A HN 2.505 nan 8.150 nan 0.000 0.404 268 A N 1.356 124.159 122.820 -0.028 0.000 2.475 268 A HA 0.736 5.056 4.320 0.000 0.000 0.301 268 A C -0.949 176.656 177.584 0.035 0.000 1.059 268 A CA -0.804 51.237 52.037 0.006 0.000 0.710 268 A CB 0.939 19.949 19.000 0.016 0.000 1.288 268 A HN 0.753 nan 8.150 nan 0.000 0.408 269 N N 1.541 120.271 118.700 0.049 0.000 2.513 269 N HA 0.423 5.163 4.740 0.000 0.000 0.268 269 N C 0.316 175.881 175.510 0.092 0.000 1.180 269 N CA 0.521 53.613 53.050 0.071 0.000 0.948 269 N CB 1.112 39.633 38.487 0.058 0.000 1.083 269 N HN 0.811 nan 8.380 nan 0.000 0.455 270 T N -1.361 113.263 114.554 0.117 0.000 2.942 270 T HA 0.367 4.717 4.350 0.000 0.000 0.289 270 T C 0.291 175.048 174.700 0.095 0.000 1.044 270 T CA -0.684 61.488 62.100 0.120 0.000 1.023 270 T CB 1.395 70.359 68.868 0.159 0.000 1.123 270 T HN 0.132 nan 8.240 nan 0.000 0.512 271 Q N 0.663 120.504 119.800 0.068 0.000 2.201 271 Q HA 0.487 4.827 4.340 0.000 0.000 0.217 271 Q C 0.654 176.684 176.000 0.050 0.000 0.860 271 Q CA 0.190 56.024 55.803 0.052 0.000 0.984 271 Q CB -0.158 28.598 28.738 0.031 0.000 1.095 271 Q HN 0.675 nan 8.270 nan 0.000 0.477 272 L N -1.928 119.337 121.223 0.070 0.000 2.858 272 L HA 0.344 4.684 4.340 0.000 0.000 0.251 272 L C 0.746 177.675 176.870 0.097 0.000 1.149 272 L CA 0.195 55.070 54.840 0.059 0.000 0.955 272 L CB 0.664 42.737 42.059 0.023 0.000 1.289 272 L HN 0.367 nan 8.230 nan 0.000 0.542 273 G N 1.453 110.346 108.800 0.156 0.000 2.137 273 G HA2 -0.222 3.738 3.960 0.000 0.000 0.237 273 G HA3 -0.222 3.738 3.960 0.000 0.000 0.237 273 G C 0.014 175.143 174.900 0.382 0.000 1.002 273 G CA 0.295 45.536 45.100 0.235 0.000 0.702 273 G HN 0.288 nan 8.290 nan 0.000 0.515 274 V N -3.005 117.077 119.914 0.280 0.000 3.141 274 V HA 0.889 5.009 4.120 0.000 0.000 0.312 274 V C 0.373 176.403 176.094 -0.106 0.000 1.157 274 V CA -1.766 60.575 62.300 0.068 0.000 1.041 274 V CB 2.087 33.959 31.823 0.083 0.000 1.071 274 V HN 0.337 nan 8.190 nan 0.000 0.441 275 L N 2.279 123.277 121.223 -0.375 0.000 2.312 275 L HA 0.806 5.147 4.340 0.000 0.000 0.281 275 L C 0.398 177.169 176.870 -0.165 0.000 1.070 275 L CA -0.331 54.307 54.840 -0.336 0.000 0.805 275 L CB 1.523 43.295 42.059 -0.478 0.000 1.174 275 L HN 1.000 nan 8.230 nan 0.000 0.434 276 A N 6.004 128.724 122.820 -0.166 0.000 2.291 276 A HA 0.821 5.141 4.320 0.000 0.000 0.311 276 A C -0.824 176.588 177.584 -0.288 0.000 1.224 276 A CA -0.413 51.404 52.037 -0.366 0.000 0.821 276 A CB 0.608 19.453 19.000 -0.258 0.000 1.172 276 A HN 0.640 nan 8.150 nan 0.000 0.494 277 L N 2.160 123.186 121.223 -0.328 0.000 2.401 277 L HA 0.768 5.108 4.340 0.000 0.000 0.266 277 L C -0.006 176.747 176.870 -0.195 0.000 0.991 277 L CA -0.574 54.144 54.840 -0.203 0.000 0.818 277 L CB 2.601 44.566 42.059 -0.157 0.000 1.321 277 L HN 0.829 nan 8.230 nan 0.000 0.413 278 S N 0.970 116.597 115.700 -0.121 0.000 2.579 278 S HA 0.977 5.447 4.470 0.000 0.000 0.272 278 S C -1.014 173.565 174.600 -0.036 0.000 1.141 278 S CA -0.645 57.504 58.200 -0.086 0.000 0.843 278 S CB 2.572 65.723 63.200 -0.082 0.000 1.122 278 S HN 0.922 nan 8.310 nan 0.000 0.468 279 A N 0.800 123.613 122.820 -0.013 0.000 2.594 279 A HA 0.839 5.159 4.320 0.000 0.000 0.295 279 A C -0.652 176.958 177.584 0.044 0.000 1.071 279 A CA -0.793 51.258 52.037 0.023 0.000 0.685 279 A CB 1.495 20.507 19.000 0.020 0.000 1.285 279 A HN 0.810 nan 8.150 nan 0.000 0.405 280 T N 1.275 115.873 114.554 0.074 0.000 2.824 280 T HA 0.707 5.057 4.350 0.000 0.000 0.280 280 T C -0.266 174.520 174.700 0.143 0.000 0.995 280 T CA -0.126 62.038 62.100 0.106 0.000 1.009 280 T CB 1.371 70.296 68.868 0.095 0.000 0.955 280 T HN 0.832 nan 8.240 nan 0.000 0.452 281 T N 1.749 116.409 114.554 0.177 0.000 2.896 281 T HA 0.513 4.863 4.350 0.000 0.000 0.297 281 T C -0.937 173.909 174.700 0.243 0.000 1.108 281 T CA -0.823 61.389 62.100 0.187 0.000 1.004 281 T CB 1.471 70.412 68.868 0.121 0.000 1.159 281 T HN 0.510 nan 8.240 nan 0.000 0.499 282 R N 2.071 122.682 120.500 0.184 0.000 2.265 282 R HA 0.364 4.705 4.340 0.000 0.000 0.314 282 R C -1.554 174.764 176.300 0.031 0.000 1.053 282 R CA -0.426 55.673 56.100 -0.001 0.000 0.931 282 R CB 0.428 30.686 30.300 -0.070 0.000 1.024 282 R HN 0.640 nan 8.270 nan 0.000 0.457 283 Y N 6.499 126.741 120.300 -0.097 0.000 2.464 283 Y HA 0.193 4.743 4.550 0.001 0.000 0.326 283 Y C 0.211 176.162 175.900 0.085 0.000 0.969 283 Y CA -0.061 58.052 58.100 0.021 0.000 1.270 283 Y CB -0.028 38.466 38.460 0.058 0.000 1.103 283 Y HN 0.891 nan 8.280 nan 0.000 0.491 284 H N 2.344 121.091 119.070 -0.538 0.000 1.452 284 H HA -0.350 4.206 4.556 -0.001 0.000 0.090 284 H C 0.619 175.775 175.328 -0.288 0.000 0.836 284 H CA 1.721 57.535 56.048 -0.391 0.000 1.901 284 H CB -0.387 29.129 29.762 -0.410 0.000 2.257 284 H HN 0.639 nan 8.280 nan 0.000 0.961 285 R N 2.403 122.855 120.500 -0.082 0.000 2.388 285 R HA 0.215 4.556 4.340 0.000 0.000 0.247 285 R C 0.309 176.449 176.300 -0.267 0.000 0.931 285 R CA 0.094 56.092 56.100 -0.171 0.000 1.082 285 R CB 0.447 30.702 30.300 -0.074 0.000 1.135 285 R HN 0.215 nan 8.270 nan 0.000 0.525 286 K N 0.020 120.275 120.400 -0.242 0.000 2.258 286 K HA 0.359 4.680 4.320 0.000 0.000 0.236 286 K C -1.066 175.302 176.600 -0.386 0.000 1.008 286 K CA -0.729 55.432 56.287 -0.209 0.000 0.869 286 K CB 1.494 34.008 32.500 0.023 0.000 1.171 286 K HN -0.162 nan 8.250 nan 0.000 0.447 287 Y N -0.130 120.242 120.300 0.120 0.000 2.364 287 Y HA 0.337 4.887 4.550 0.000 0.000 0.340 287 Y C -0.446 175.510 175.900 0.094 0.000 0.975 287 Y CA -1.125 57.043 58.100 0.113 0.000 1.089 287 Y CB 1.788 40.308 38.460 0.101 0.000 1.192 287 Y HN 0.078 nan 8.280 nan 0.000 0.454 288 V N 2.328 122.372 119.914 0.216 0.000 2.357 288 V HA 0.363 4.483 4.120 0.000 0.000 0.284 288 V C -0.273 175.889 176.094 0.113 0.000 1.018 288 V CA -0.827 61.550 62.300 0.128 0.000 0.841 288 V CB 1.325 33.188 31.823 0.067 0.000 0.991 288 V HN 0.824 nan 8.190 nan 0.000 0.437 289 T N 3.309 117.915 114.554 0.087 0.000 2.811 289 T HA 0.279 4.629 4.350 0.000 0.000 0.309 289 T C 0.427 175.144 174.700 0.028 0.000 1.005 289 T CA -0.035 62.099 62.100 0.056 0.000 0.955 289 T CB 0.633 69.529 68.868 0.046 0.000 0.970 289 T HN 0.884 nan 8.240 nan 0.000 0.496 290 T N 1.969 116.531 114.554 0.013 0.000 2.743 290 T HA 0.600 4.950 4.350 0.000 0.000 0.293 290 T C 0.071 174.742 174.700 -0.048 0.000 0.945 290 T CA -0.821 61.273 62.100 -0.010 0.000 1.030 290 T CB 0.379 69.239 68.868 -0.012 0.000 0.912 290 T HN 0.559 nan 8.240 nan 0.000 0.483 291 A N 5.923 128.704 122.820 -0.065 0.000 2.249 291 A HA 0.678 4.999 4.320 0.000 0.000 0.314 291 A C -0.113 177.322 177.584 -0.249 0.000 1.290 291 A CA -0.912 51.019 52.037 -0.176 0.000 0.893 291 A CB 0.249 19.168 19.000 -0.135 0.000 1.165 291 A HN 1.013 nan 8.150 nan 0.000 0.530 292 M N 3.245 122.631 119.600 -0.356 0.000 2.294 292 M HA 0.777 5.258 4.480 0.000 0.000 0.335 292 M C -1.990 174.012 176.300 -0.496 0.000 1.079 292 M CA -0.143 54.988 55.300 -0.280 0.000 0.982 292 M CB 0.615 33.121 32.600 -0.156 0.000 1.651 292 M HN 0.432 nan 8.290 nan 0.000 0.437 293 F N 3.928 123.851 119.950 -0.045 0.000 2.444 293 F HA 0.664 5.190 4.527 -0.002 0.000 0.342 293 F C -0.181 175.578 175.800 -0.069 0.000 1.121 293 F CA -0.450 57.516 58.000 -0.057 0.000 0.997 293 F CB 1.654 40.631 39.000 -0.038 0.000 1.130 293 F HN 0.551 nan 8.300 nan 0.000 0.454 294 K N 2.588 123.011 120.400 0.039 0.000 2.542 294 K HA 0.323 4.643 4.320 0.000 0.000 0.259 294 K C -1.144 175.389 176.600 -0.111 0.000 0.932 294 K CA -0.845 55.416 56.287 -0.043 0.000 0.820 294 K CB 1.440 33.882 32.500 -0.096 0.000 1.345 294 K HN 0.536 nan 8.250 nan 0.000 0.432 295 N N 2.140 120.802 118.700 -0.062 0.000 2.399 295 N HA 0.102 4.842 4.740 0.000 0.000 0.250 295 N C 0.787 176.224 175.510 -0.121 0.000 1.272 295 N CA 0.252 53.279 53.050 -0.040 0.000 0.928 295 N CB 0.250 38.763 38.487 0.043 0.000 1.158 295 N HN 0.427 nan 8.380 nan 0.000 0.463 296 F N 0.069 120.032 119.950 0.021 0.000 2.149 296 F HA -0.055 4.473 4.527 0.001 0.000 0.294 296 F C 1.534 177.340 175.800 0.010 0.000 1.095 296 F CA 0.462 58.470 58.000 0.014 0.000 1.276 296 F CB -0.371 38.636 39.000 0.012 0.000 1.023 296 F HN 0.406 nan 8.300 nan 0.000 0.480 297 D N 0.000 120.528 120.400 0.213 0.000 6.856 297 D HA 0.000 4.640 4.640 0.000 0.000 0.175 297 D CA 0.000 54.078 54.000 0.131 0.000 0.868 297 D CB 0.000 40.846 40.800 0.076 0.000 0.688 297 D HN 0.000 nan 8.370 nan 0.000 0.683