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 2cpq_1_A DATA FIRST_RESID 205 DATA SEQUENCE GSSGSSGTKQ LAAAFHEEFV VREDLMGLAI GTHGSNIQQA RKVPGVTAIE DATA SEQUENCE LDEDTGTFRI YGESADAVKK ARGFLEFVED FIQVPSGPSS G 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 205 G HA3 0.000 3.975 3.960 0.026 0.000 0.244 205 G C 0.000 174.906 174.900 0.011 0.000 0.946 205 G CA 0.000 45.111 45.100 0.019 0.000 0.502 206 S N 0.659 116.363 115.700 0.007 0.000 2.550 206 S HA -0.070 4.402 4.470 0.003 0.000 0.285 206 S C 0.129 174.732 174.600 0.005 0.000 1.326 206 S CA 0.078 58.281 58.200 0.004 0.000 1.037 206 S CB 0.864 64.065 63.200 0.003 0.000 0.838 206 S HN -0.337 7.977 8.310 0.007 0.000 0.519 207 S N 2.339 118.041 115.700 0.003 0.000 2.617 207 S HA 0.131 4.604 4.470 0.006 0.000 0.283 207 S C 0.147 174.749 174.600 0.004 0.000 1.189 207 S CA 0.117 58.320 58.200 0.004 0.000 1.036 207 S CB 0.875 64.077 63.200 0.002 0.000 1.014 207 S HN 0.123 8.434 8.310 0.002 0.000 0.522 208 G N 2.182 110.985 108.800 0.006 0.000 3.181 208 G HA2 -0.150 3.813 3.960 0.005 0.000 0.230 208 G HA3 -0.150 3.813 3.960 0.005 0.000 0.230 208 G C -0.562 174.342 174.900 0.008 0.000 2.154 208 G CA -0.359 44.744 45.100 0.006 0.000 1.020 208 G HN 0.063 8.357 8.290 0.007 0.000 0.494 209 S N -0.708 114.997 115.700 0.009 0.000 2.632 209 S HA 0.268 4.745 4.470 0.012 0.000 0.267 209 S C 0.340 174.947 174.600 0.011 0.000 1.276 209 S CA -0.578 57.629 58.200 0.012 0.000 0.998 209 S CB 1.152 64.361 63.200 0.014 0.000 0.953 209 S HN -0.360 7.955 8.310 0.009 0.000 0.547 210 S N 0.903 116.610 115.700 0.013 0.000 3.056 210 S HA 0.302 4.778 4.470 0.010 0.000 0.255 210 S C -0.466 174.142 174.600 0.013 0.000 1.079 210 S CA 0.186 58.393 58.200 0.012 0.000 0.810 210 S CB 1.501 64.708 63.200 0.011 0.000 0.810 210 S HN 0.575 8.894 8.310 0.015 0.000 0.477 211 G N 1.198 110.008 108.800 0.017 0.000 2.367 211 G HA2 -0.039 3.932 3.960 0.018 0.000 0.272 211 G HA3 -0.039 3.931 3.960 0.016 0.000 0.272 211 G C -2.431 172.484 174.900 0.024 0.000 1.271 211 G CA -0.120 44.991 45.100 0.018 0.000 0.893 211 G HN -0.202 8.099 8.290 0.018 0.000 0.485 212 T N -1.055 113.514 114.554 0.025 0.000 2.812 212 T HA 0.378 4.842 4.350 0.037 -0.092 0.282 212 T C 0.467 175.185 174.700 0.030 0.000 0.990 212 T CA -0.874 61.245 62.100 0.032 0.000 0.960 212 T CB 2.181 71.070 68.868 0.036 0.000 0.948 212 T HN -0.134 8.119 8.240 0.021 0.000 0.438 213 K N 3.313 123.733 120.400 0.035 0.000 2.057 213 K HA -0.224 4.112 4.320 0.026 0.000 0.207 213 K C 0.863 177.483 176.600 0.033 0.000 1.049 213 K CA 1.440 57.747 56.287 0.032 0.000 0.931 213 K CB 0.155 32.677 32.500 0.036 0.000 0.714 213 K HN 0.238 8.659 8.250 0.039 -0.147 0.440 214 Q N -1.436 118.389 119.800 0.041 0.000 2.337 214 Q HA 0.115 4.473 4.340 0.030 0.000 0.266 214 Q C -0.298 175.723 176.000 0.035 0.000 1.023 214 Q CA -0.908 54.918 55.803 0.038 0.000 0.829 214 Q CB 1.841 30.609 28.738 0.049 0.000 1.306 214 Q HN -0.723 7.757 8.270 0.049 -0.181 0.449 215 L N 2.401 123.637 121.223 0.022 0.000 1.978 215 L HA -0.291 4.055 4.340 0.009 0.000 0.218 215 L C 1.264 178.143 176.870 0.014 0.000 1.075 215 L CA 2.710 57.557 54.840 0.011 0.000 0.767 215 L CB 0.090 42.149 42.059 0.001 0.000 0.890 215 L HN 0.479 8.721 8.230 0.019 0.000 0.434 216 A N -2.881 119.951 122.820 0.021 0.000 2.249 216 A HA 0.063 4.388 4.320 0.008 0.000 0.281 216 A C -1.654 175.983 177.584 0.087 0.000 1.127 216 A CA -0.913 51.145 52.037 0.035 0.000 0.833 216 A CB 0.771 19.788 19.000 0.029 0.000 1.140 216 A HN -0.128 8.034 8.150 0.021 0.000 0.502 217 A N -1.581 121.328 122.820 0.148 0.000 2.271 217 A HA 0.106 4.535 4.320 0.182 0.000 0.317 217 A C -0.398 177.318 177.584 0.221 0.000 1.245 217 A CA -0.718 51.448 52.037 0.214 0.000 0.857 217 A CB 0.605 19.791 19.000 0.309 0.000 1.175 217 A HN 0.112 8.355 8.150 0.156 0.000 0.512 218 A N 4.771 127.718 122.820 0.211 0.000 1.940 218 A HA -0.092 4.268 4.320 0.066 0.000 0.219 218 A C -0.052 177.553 177.584 0.036 0.000 1.176 218 A CA 1.998 54.118 52.037 0.138 0.000 0.631 218 A CB 0.384 19.508 19.000 0.205 0.000 0.814 218 A HN 0.531 8.811 8.150 0.216 0.000 0.446 219 F N -2.536 117.492 119.950 0.130 0.000 2.469 219 F HA 0.122 4.662 4.527 0.023 0.000 0.332 219 F C -1.938 173.936 175.800 0.123 0.000 1.103 219 F CA -0.754 57.288 58.000 0.071 0.000 0.979 219 F CB 2.731 41.738 39.000 0.012 0.000 1.137 219 F HN -0.603 7.978 8.300 0.493 0.014 0.463 220 H N 0.456 119.611 119.070 0.142 0.000 2.771 220 H HA 0.633 5.312 4.556 -0.013 -0.131 0.361 220 H C -1.489 173.850 175.328 0.019 0.000 1.108 220 H CA -2.295 53.758 56.048 0.010 0.000 1.201 220 H CB 2.716 32.435 29.762 -0.071 0.000 1.681 220 H HN 0.207 8.274 8.280 -0.356 0.000 0.534 221 E N 2.518 122.743 120.200 0.043 0.000 2.158 221 E HA 0.233 4.635 4.350 0.086 0.000 0.271 221 E C -1.555 175.125 176.600 0.134 0.000 0.911 221 E CA -1.339 55.135 56.400 0.123 0.000 0.767 221 E CB 2.090 31.923 29.700 0.221 0.000 1.120 221 E HN 0.148 8.508 8.360 0.000 0.000 0.405 222 E N 6.054 126.368 120.200 0.189 0.000 2.283 222 E HA 0.571 5.084 4.350 -0.079 -0.210 0.258 222 E C -1.821 174.905 176.600 0.210 0.000 0.893 222 E CA -1.544 54.906 56.400 0.084 0.000 0.798 222 E CB 1.758 31.497 29.700 0.064 0.000 1.242 222 E HN 0.326 8.810 8.360 0.207 0.000 0.414 223 F N 1.791 121.806 119.950 0.108 0.000 2.613 223 F HA 0.409 4.995 4.527 0.099 0.000 0.314 223 F C -2.715 173.180 175.800 0.159 0.000 1.075 223 F CA -2.271 55.805 58.000 0.126 0.000 0.945 223 F CB 1.353 40.436 39.000 0.138 0.000 1.310 223 F HN -0.120 7.824 8.300 -0.594 0.000 0.467 224 V N 0.682 120.771 119.914 0.291 0.000 2.394 224 V HA 0.289 4.605 4.120 0.090 -0.142 0.282 224 V C -0.574 175.700 176.094 0.300 0.000 1.031 224 V CA -0.707 61.705 62.300 0.186 0.000 0.881 224 V CB 1.022 32.907 31.823 0.103 0.000 0.982 224 V HN 0.064 8.455 8.190 0.336 0.000 0.451 225 V N 7.419 127.508 119.914 0.293 0.000 2.513 225 V HA 0.207 4.542 4.120 0.358 0.000 0.299 225 V C -0.653 175.533 176.094 0.153 0.000 1.035 225 V CA -2.403 60.103 62.300 0.344 0.000 0.889 225 V CB 2.403 34.564 31.823 0.562 0.000 0.988 225 V HN 0.604 8.917 8.190 0.206 0.000 0.440 226 R N 5.120 125.646 120.500 0.043 0.000 2.502 226 R HA -0.175 4.160 4.340 -0.009 0.000 0.292 226 R C 1.209 177.540 176.300 0.053 0.000 0.998 226 R CA 0.744 56.843 56.100 -0.001 0.000 1.056 226 R CB 0.407 30.660 30.300 -0.079 0.000 0.939 226 R HN 0.468 8.711 8.270 -0.046 0.000 0.411 227 E N 5.638 125.858 120.200 0.033 0.000 2.331 227 E HA -0.399 3.982 4.350 0.052 0.000 0.199 227 E C 0.859 177.485 176.600 0.044 0.000 1.008 227 E CA 2.616 59.039 56.400 0.038 0.000 0.843 227 E CB -0.316 29.392 29.700 0.014 0.000 0.761 227 E HN 0.628 8.997 8.360 0.015 0.000 0.507 228 D N -1.660 118.760 120.400 0.033 0.000 2.213 228 D HA -0.077 4.581 4.640 0.029 0.000 0.205 228 D C 0.983 177.317 176.300 0.057 0.000 0.961 228 D CA 1.772 55.790 54.000 0.031 0.000 0.853 228 D CB 0.002 40.809 40.800 0.011 0.000 0.967 228 D HN 0.115 8.435 8.370 0.020 0.063 0.496 229 L N -1.170 120.102 121.223 0.082 0.000 2.416 229 L HA -0.058 4.355 4.340 0.121 0.000 0.216 229 L C 1.478 178.464 176.870 0.192 0.000 1.098 229 L CA 0.945 55.870 54.840 0.141 0.000 0.840 229 L CB 0.293 42.460 42.059 0.180 0.000 0.981 229 L HN -0.388 7.764 8.230 0.066 0.117 0.462 230 M N 0.214 119.931 119.600 0.195 0.000 2.110 230 M HA -0.564 4.125 4.480 0.348 0.000 0.257 230 M C 2.285 178.708 176.300 0.205 0.000 1.071 230 M CA 4.914 60.363 55.300 0.249 0.000 1.096 230 M CB -0.473 32.248 32.600 0.201 0.000 1.300 230 M HN 0.670 9.054 8.290 0.157 0.000 0.411 231 G N -2.827 106.057 108.800 0.141 0.000 2.681 231 G HA2 -0.444 3.584 3.960 0.113 0.000 0.220 231 G HA3 -0.444 3.566 3.960 0.084 0.000 0.220 231 G C 1.211 176.187 174.900 0.127 0.000 1.210 231 G CA 2.120 47.288 45.100 0.114 0.000 0.783 231 G HN -0.045 8.316 8.290 0.118 0.000 0.609 232 L N 1.082 122.379 121.223 0.124 0.000 2.046 232 L HA -0.428 3.993 4.340 0.135 0.000 0.208 232 L C 2.179 179.156 176.870 0.180 0.000 1.077 232 L CA 2.272 57.200 54.840 0.147 0.000 0.747 232 L CB -0.128 42.017 42.059 0.142 0.000 0.896 232 L HN -0.267 8.029 8.230 0.111 0.000 0.432 233 A N -1.116 121.815 122.820 0.185 0.000 1.917 233 A HA -0.301 4.104 4.320 0.141 0.000 0.219 233 A C 2.341 180.000 177.584 0.125 0.000 1.182 233 A CA 2.769 54.901 52.037 0.158 0.000 0.633 233 A CB -0.293 18.823 19.000 0.193 0.000 0.819 233 A HN -0.013 8.194 8.150 0.196 0.061 0.448 234 I N -5.752 114.914 120.570 0.160 0.000 2.406 234 I HA -0.357 3.886 4.170 0.121 0.000 0.249 234 I C 0.408 176.598 176.117 0.123 0.000 1.122 234 I CA 1.906 63.296 61.300 0.150 0.000 1.431 234 I CB 0.491 38.608 38.000 0.195 0.000 1.087 234 I HN 0.028 8.252 8.210 0.187 0.098 0.424 235 G N -2.474 106.407 108.800 0.134 0.000 2.568 235 G HA2 -0.360 3.691 3.960 0.152 0.000 0.222 235 G HA3 -0.360 3.815 3.960 0.117 -0.145 0.222 235 G C -0.933 174.042 174.900 0.125 0.000 1.321 235 G CA -0.476 44.703 45.100 0.131 0.000 0.893 235 G HN -0.304 7.989 8.290 0.144 0.084 0.569 236 T N 3.510 118.137 114.554 0.121 0.000 2.882 236 T HA 0.109 4.557 4.350 0.162 0.000 0.287 236 T C 0.258 175.082 174.700 0.207 0.000 0.992 236 T CA -0.336 61.852 62.100 0.148 0.000 1.076 236 T CB 0.413 69.338 68.868 0.095 0.000 0.961 236 T HN 0.147 8.452 8.240 0.108 0.000 0.490 237 H N 1.315 120.406 119.070 0.036 0.000 2.484 237 H HA -0.400 4.174 4.556 0.030 0.000 0.321 237 H C 0.161 175.507 175.328 0.030 0.000 1.065 237 H CA 0.272 56.337 56.048 0.029 0.000 1.118 237 H CB -1.057 28.718 29.762 0.021 0.000 1.511 237 H HN 0.435 8.953 8.280 0.397 0.000 0.403 238 G N -2.704 106.168 108.800 0.119 0.000 2.359 238 G HA2 -0.379 3.639 3.960 0.096 0.000 0.298 238 G HA3 -0.379 3.625 3.960 0.074 0.000 0.298 238 G C -0.010 174.932 174.900 0.070 0.000 1.030 238 G CA 0.130 45.284 45.100 0.089 0.000 1.149 238 G HN 0.304 8.660 8.290 0.116 0.003 0.512 239 S N 0.624 116.364 115.700 0.067 0.000 2.327 239 S HA -0.223 4.253 4.470 0.011 0.000 0.213 239 S C 1.583 176.163 174.600 -0.032 0.000 1.032 239 S CA 2.859 61.072 58.200 0.021 0.000 0.960 239 S CB 0.549 63.769 63.200 0.033 0.000 0.900 239 S HN -0.530 7.833 8.310 0.088 0.000 0.469 240 N N 1.941 120.638 118.700 -0.004 0.000 2.011 240 N HA -0.320 4.527 4.740 -0.106 -0.172 0.199 240 N C 2.663 178.125 175.510 -0.079 0.000 1.047 240 N CA 3.567 56.596 53.050 -0.035 0.000 0.863 240 N CB -0.510 38.014 38.487 0.061 0.000 1.056 240 N HN 0.053 8.378 8.380 0.043 0.080 0.427 241 I N -0.138 120.432 120.570 -0.000 0.000 2.074 241 I HA -0.647 3.538 4.170 0.025 0.000 0.238 241 I C 1.655 177.760 176.117 -0.021 0.000 1.037 241 I CA 4.265 65.580 61.300 0.025 0.000 1.301 241 I CB -0.175 37.888 38.000 0.105 0.000 1.016 241 I HN -0.592 7.641 8.210 0.039 0.000 0.400 242 Q N -2.249 117.536 119.800 -0.025 0.000 2.156 242 Q HA -0.454 3.878 4.340 -0.014 0.000 0.211 242 Q C 2.759 178.689 176.000 -0.115 0.000 0.995 242 Q CA 3.037 58.813 55.803 -0.045 0.000 0.877 242 Q CB -0.742 27.976 28.738 -0.034 0.000 0.920 242 Q HN -0.390 7.879 8.270 -0.001 0.000 0.416 243 Q N -0.817 118.841 119.800 -0.235 0.000 2.020 243 Q HA -0.316 3.833 4.340 -0.318 0.000 0.202 243 Q C 2.787 178.547 176.000 -0.399 0.000 0.982 243 Q CA 2.730 58.269 55.803 -0.441 0.000 0.838 243 Q CB -0.048 28.169 28.738 -0.867 0.000 0.899 243 Q HN -0.292 7.756 8.270 -0.222 0.089 0.423 244 A N 0.151 122.788 122.820 -0.306 0.000 1.958 244 A HA -0.404 4.039 4.320 0.204 0.000 0.221 244 A C 1.778 179.386 177.584 0.039 0.000 1.178 244 A CA 3.277 55.325 52.037 0.018 0.000 0.642 244 A CB -0.849 18.220 19.000 0.116 0.000 0.816 244 A HN 0.385 8.343 8.150 -0.321 0.000 0.453 245 R N -4.212 116.291 120.500 0.006 0.000 2.189 245 R HA -0.214 4.165 4.340 0.064 0.000 0.218 245 R C 0.842 177.151 176.300 0.014 0.000 1.074 245 R CA 1.849 57.969 56.100 0.032 0.000 0.991 245 R CB -0.127 30.192 30.300 0.032 0.000 0.883 245 R HN -0.359 7.881 8.270 -0.027 0.014 0.457 246 K N -2.379 118.006 120.400 -0.025 0.000 2.505 246 K HA -0.089 4.226 4.320 -0.009 0.000 0.192 246 K C -0.312 176.292 176.600 0.006 0.000 1.025 246 K CA 0.162 56.435 56.287 -0.024 0.000 1.086 246 K CB 0.137 32.598 32.500 -0.064 0.000 0.840 246 K HN -0.237 7.787 8.250 -0.068 0.186 0.514 247 V N 1.252 121.189 119.914 0.037 0.000 2.509 247 V HA 0.237 4.396 4.120 0.066 0.000 0.284 247 V C -1.802 174.325 176.094 0.054 0.000 1.047 247 V CA -3.008 59.333 62.300 0.068 0.000 0.952 247 V CB 0.604 32.499 31.823 0.121 0.000 0.988 247 V HN -0.879 7.131 8.190 0.039 0.202 0.469 248 P HA 0.064 4.505 4.420 0.034 0.000 0.272 248 P C -0.009 177.313 177.300 0.037 0.000 1.223 248 P CA 0.166 63.287 63.100 0.034 0.000 0.784 248 P CB 0.554 32.268 31.700 0.023 0.000 0.923 249 G N -1.280 107.543 108.800 0.039 0.000 2.234 249 G HA2 -0.405 3.582 3.960 0.045 0.000 0.260 249 G HA3 -0.405 3.572 3.960 0.028 0.000 0.260 249 G C -0.660 174.283 174.900 0.072 0.000 0.987 249 G CA 0.497 45.623 45.100 0.044 0.000 0.625 249 G HN 0.418 8.730 8.290 0.037 0.000 0.532 250 V N 2.447 122.408 119.914 0.079 0.000 2.353 250 V HA -0.043 4.272 4.120 0.131 -0.117 0.264 250 V C 0.403 176.565 176.094 0.112 0.000 1.049 250 V CA -0.122 62.244 62.300 0.109 0.000 0.896 250 V CB 0.122 32.010 31.823 0.108 0.000 1.025 250 V HN -0.821 7.299 8.190 0.066 0.109 0.475 251 T N 5.880 120.518 114.554 0.140 0.000 2.701 251 T HA -0.216 4.182 4.350 0.081 0.000 0.263 251 T C -0.328 174.433 174.700 0.103 0.000 1.040 251 T CA 1.888 64.055 62.100 0.112 0.000 1.147 251 T CB 0.685 69.623 68.868 0.117 0.000 0.865 251 T HN 0.487 8.736 8.240 0.173 0.094 0.426 252 A N -1.847 121.076 122.820 0.171 0.000 2.581 252 A HA 0.261 4.649 4.320 0.113 0.000 0.290 252 A C -2.942 174.819 177.584 0.294 0.000 1.119 252 A CA -0.595 51.538 52.037 0.160 0.000 0.670 252 A CB 2.308 21.329 19.000 0.034 0.000 1.280 252 A HN -0.559 7.748 8.150 0.262 0.000 0.425 253 I N -1.510 119.207 120.570 0.245 0.000 2.529 253 I HA 0.358 4.846 4.170 0.328 -0.121 0.284 253 I C -1.292 174.968 176.117 0.238 0.000 1.088 253 I CA -0.308 61.151 61.300 0.266 0.000 1.062 253 I CB 2.858 40.978 38.000 0.200 0.000 1.218 253 I HN 0.126 8.437 8.210 0.169 0.000 0.442 254 E N 7.199 127.567 120.200 0.279 0.000 2.221 254 E HA 0.455 4.884 4.350 0.131 0.000 0.268 254 E C -2.106 174.547 176.600 0.088 0.000 0.933 254 E CA -2.674 53.834 56.400 0.180 0.000 0.809 254 E CB 3.674 33.504 29.700 0.217 0.000 1.190 254 E HN 0.568 9.141 8.360 0.355 0.000 0.406 255 L N 3.020 124.223 121.223 -0.034 0.000 2.410 255 L HA 0.376 4.493 4.340 -0.372 0.000 0.270 255 L C -1.468 175.257 176.870 -0.242 0.000 0.983 255 L CA -0.803 53.868 54.840 -0.281 0.000 0.822 255 L CB 3.295 45.089 42.059 -0.441 0.000 1.285 255 L HN 0.279 8.503 8.230 -0.010 0.000 0.409 256 D N 6.052 126.279 120.400 -0.290 0.000 2.392 256 D HA 0.273 4.833 4.640 -0.133 0.000 0.228 256 D C -0.558 175.623 176.300 -0.199 0.000 1.074 256 D CA 0.287 54.176 54.000 -0.185 0.000 0.838 256 D CB 2.062 42.783 40.800 -0.132 0.000 1.067 256 D HN 0.224 8.255 8.370 -0.391 0.104 0.511 257 E N 2.857 122.969 120.200 -0.148 0.000 2.112 257 E HA -0.255 4.007 4.350 -0.146 0.000 0.190 257 E C 0.393 176.944 176.600 -0.081 0.000 0.979 257 E CA 1.907 58.236 56.400 -0.119 0.000 0.814 257 E CB 0.228 29.876 29.700 -0.087 0.000 0.762 257 E HN 0.364 8.651 8.360 -0.123 0.000 0.460 258 D N -1.425 118.935 120.400 -0.067 0.000 2.170 258 D HA -0.212 4.404 4.640 -0.039 0.000 0.193 258 D C 1.122 177.396 176.300 -0.044 0.000 1.004 258 D CA 2.407 56.379 54.000 -0.047 0.000 0.860 258 D CB -0.216 40.560 40.800 -0.040 0.000 0.931 258 D HN 0.161 8.489 8.370 -0.070 0.000 0.448 259 T N -8.263 106.257 114.554 -0.056 0.000 2.954 259 T HA 0.029 4.359 4.350 -0.033 0.000 0.252 259 T C -0.079 174.588 174.700 -0.056 0.000 0.983 259 T CA -0.276 61.797 62.100 -0.045 0.000 0.941 259 T CB 1.987 70.833 68.868 -0.037 0.000 1.141 259 T HN -0.581 7.603 8.240 -0.073 0.012 0.500 260 G N 2.764 111.504 108.800 -0.100 0.000 2.325 260 G HA2 -0.323 3.582 3.960 -0.203 0.000 0.248 260 G HA3 -0.323 3.595 3.960 -0.070 0.000 0.248 260 G C -1.857 172.955 174.900 -0.147 0.000 1.108 260 G CA 0.015 45.036 45.100 -0.131 0.000 0.881 260 G HN 0.176 8.233 8.290 -0.116 0.163 0.494 261 T N 2.455 116.887 114.554 -0.203 0.000 2.772 261 T HA 0.646 5.067 4.350 -0.136 -0.152 0.288 261 T C -1.052 173.442 174.700 -0.344 0.000 0.994 261 T CA -0.081 61.899 62.100 -0.199 0.000 0.951 261 T CB 1.607 70.406 68.868 -0.115 0.000 0.933 261 T HN -0.484 7.633 8.240 -0.205 0.000 0.447 262 F N 8.130 127.803 119.950 -0.461 0.000 2.445 262 F HA 0.089 4.457 4.527 -0.265 0.000 0.359 262 F C -0.784 174.691 175.800 -0.541 0.000 1.101 262 F CA 0.771 58.460 58.000 -0.518 0.000 1.177 262 F CB 0.811 39.399 39.000 -0.687 0.000 1.110 262 F HN 0.461 8.551 8.300 -0.350 0.000 0.522 263 R N 5.142 125.583 120.500 -0.100 0.000 2.288 263 R HA 0.679 5.094 4.340 -0.199 -0.195 0.326 263 R C -1.063 175.153 176.300 -0.140 0.000 0.959 263 R CA -1.069 54.940 56.100 -0.152 0.000 0.834 263 R CB 1.323 31.562 30.300 -0.102 0.000 1.157 263 R HN 0.908 9.060 8.270 -0.033 0.099 0.470 264 I N 2.765 123.228 120.570 -0.178 0.000 2.525 264 I HA 0.240 4.458 4.170 0.080 0.000 0.301 264 I C -1.210 174.745 176.117 -0.270 0.000 0.992 264 I CA -0.880 60.382 61.300 -0.062 0.000 1.162 264 I CB 2.296 40.359 38.000 0.105 0.000 1.332 264 I HN 0.826 8.845 8.210 -0.141 0.106 0.458 265 Y N 3.910 124.298 120.300 0.146 0.000 2.338 265 Y HA 0.347 5.012 4.550 0.190 0.000 0.333 265 Y C -0.685 175.296 175.900 0.135 0.000 0.968 265 Y CA -1.492 56.696 58.100 0.148 0.000 1.123 265 Y CB 2.321 40.845 38.460 0.106 0.000 1.165 265 Y HN 0.633 9.094 8.280 0.302 0.000 0.452 266 G N 1.591 110.555 108.800 0.273 0.000 2.719 266 G HA2 0.479 4.742 3.960 0.182 0.000 0.298 266 G HA3 0.479 4.508 3.960 0.158 0.026 0.298 266 G C -1.134 173.902 174.900 0.227 0.000 1.411 266 G CA -0.739 44.483 45.100 0.204 0.000 0.991 266 G HN 0.611 9.075 8.290 0.291 0.000 0.509 267 E N 2.360 122.663 120.200 0.173 0.000 2.160 267 E HA -0.254 4.296 4.350 0.214 -0.071 0.195 267 E C -0.313 176.426 176.600 0.232 0.000 0.991 267 E CA 3.369 59.881 56.400 0.186 0.000 0.810 267 E CB 0.634 30.405 29.700 0.118 0.000 0.742 267 E HN 0.191 8.632 8.360 0.136 0.000 0.466 268 S N -2.934 112.812 115.700 0.078 0.000 2.538 268 S HA 0.227 4.507 4.470 -0.317 0.000 0.288 268 S C -0.323 174.023 174.600 -0.424 0.000 1.108 268 S CA -1.448 56.610 58.200 -0.236 0.000 0.971 268 S CB 2.236 65.311 63.200 -0.209 0.000 1.041 268 S HN -0.820 7.501 8.310 0.062 0.027 0.483 269 A N 5.758 127.873 122.820 -1.174 0.000 1.997 269 A HA -0.421 3.805 4.320 -0.157 0.000 0.221 269 A C 1.381 178.783 177.584 -0.304 0.000 1.172 269 A CA 3.498 55.183 52.037 -0.587 0.000 0.645 269 A CB -0.669 17.930 19.000 -0.669 0.000 0.813 269 A HN 0.727 7.186 8.150 -2.818 0.000 0.454 270 D N -2.164 118.036 120.400 -0.333 0.000 2.149 270 D HA -0.265 4.274 4.640 -0.168 0.000 0.198 270 D C 1.717 177.949 176.300 -0.113 0.000 0.990 270 D CA 3.042 56.930 54.000 -0.188 0.000 0.839 270 D CB -0.268 40.432 40.800 -0.168 0.000 0.948 270 D HN 0.247 8.308 8.370 -0.476 0.024 0.460 271 A N -0.056 122.709 122.820 -0.091 0.000 1.826 271 A HA -0.218 4.093 4.320 -0.016 0.000 0.214 271 A C 1.882 179.470 177.584 0.006 0.000 1.212 271 A CA 3.090 55.114 52.037 -0.022 0.000 0.605 271 A CB -0.340 18.665 19.000 0.007 0.000 0.861 271 A HN -0.179 7.770 8.150 -0.130 0.123 0.447 272 V N -3.891 116.038 119.914 0.026 0.000 2.439 272 V HA -0.514 3.659 4.120 0.090 0.000 0.253 272 V C 1.874 177.984 176.094 0.028 0.000 1.074 272 V CA 2.569 64.906 62.300 0.061 0.000 1.076 272 V CB -2.009 29.869 31.823 0.092 0.000 0.664 272 V HN -0.625 7.579 8.190 0.022 0.000 0.461 273 K N 0.251 120.634 120.400 -0.029 0.000 2.001 273 K HA -0.306 3.967 4.320 -0.077 0.000 0.208 273 K C 2.205 178.744 176.600 -0.100 0.000 1.048 273 K CA 3.717 59.959 56.287 -0.076 0.000 0.932 273 K CB -0.361 32.078 32.500 -0.102 0.000 0.715 273 K HN 0.024 8.213 8.250 -0.047 0.032 0.437 274 K N -1.152 119.198 120.400 -0.083 0.000 2.063 274 K HA -0.355 3.864 4.320 -0.168 0.000 0.208 274 K C 2.024 178.570 176.600 -0.090 0.000 1.048 274 K CA 2.842 59.066 56.287 -0.105 0.000 0.928 274 K CB -0.064 32.408 32.500 -0.048 0.000 0.713 274 K HN -0.618 7.592 8.250 -0.067 0.000 0.442 275 A N -2.453 120.394 122.820 0.044 0.000 1.929 275 A HA -0.220 4.367 4.320 0.445 0.000 0.216 275 A C 1.754 179.407 177.584 0.116 0.000 1.176 275 A CA 2.557 54.712 52.037 0.196 0.000 0.628 275 A CB -0.300 18.808 19.000 0.179 0.000 0.816 275 A HN -0.248 7.915 8.150 0.038 0.010 0.444 276 R N 0.504 121.018 120.500 0.024 0.000 2.103 276 R HA -0.364 4.060 4.340 0.141 0.000 0.242 276 R C 1.995 178.198 176.300 -0.162 0.000 1.142 276 R CA 3.093 59.188 56.100 -0.010 0.000 0.960 276 R CB -0.245 29.997 30.300 -0.096 0.000 0.858 276 R HN 0.174 8.264 8.270 0.013 0.188 0.439 277 G N -2.269 106.367 108.800 -0.273 0.000 2.475 277 G HA2 -0.250 3.485 3.960 -0.374 0.000 0.220 277 G HA3 -0.250 3.427 3.960 -0.472 0.000 0.220 277 G C 0.580 175.271 174.900 -0.349 0.000 1.125 277 G CA 1.910 46.778 45.100 -0.386 0.000 0.755 277 G HN -0.413 7.718 8.290 -0.254 0.007 0.565 278 F N -0.919 118.957 119.950 -0.123 0.000 2.206 278 F HA -0.174 4.296 4.527 -0.096 0.000 0.298 278 F C 0.684 176.399 175.800 -0.143 0.000 1.090 278 F CA 2.078 60.014 58.000 -0.107 0.000 1.323 278 F CB 0.169 39.125 39.000 -0.074 0.000 1.028 278 F HN -0.581 7.464 8.300 -0.178 0.149 0.492 279 L N -4.891 116.320 121.223 -0.020 0.000 2.313 279 L HA -0.176 3.959 4.340 -0.342 0.000 0.214 279 L C 0.439 177.212 176.870 -0.161 0.000 1.119 279 L CA 0.477 55.145 54.840 -0.286 0.000 0.809 279 L CB 0.186 41.910 42.059 -0.559 0.000 0.933 279 L HN -0.859 7.290 8.230 0.022 0.094 0.449 280 E N -1.967 118.142 120.200 -0.153 0.000 2.467 280 E HA -0.236 3.970 4.350 -0.240 0.000 0.264 280 E C 0.113 176.600 176.600 -0.189 0.000 1.020 280 E CA 1.419 57.638 56.400 -0.302 0.000 0.945 280 E CB 0.786 30.166 29.700 -0.533 0.000 0.942 280 E HN -0.333 7.796 8.360 -0.175 0.127 0.449 281 F N -2.008 117.978 119.950 0.059 0.000 2.506 281 F HA -0.107 4.484 4.527 0.106 0.000 0.351 281 F C 0.001 175.837 175.800 0.060 0.000 1.136 281 F CA -0.138 57.912 58.000 0.083 0.000 1.298 281 F CB 0.178 39.237 39.000 0.098 0.000 1.145 281 F HN -0.154 7.716 8.300 -0.718 0.000 0.593 282 V N 2.896 122.972 119.914 0.271 0.000 2.588 282 V HA 0.059 4.268 4.120 0.149 0.000 0.304 282 V C -0.817 175.423 176.094 0.244 0.000 1.042 282 V CA -1.276 61.150 62.300 0.210 0.000 0.877 282 V CB 3.283 35.225 31.823 0.198 0.000 0.996 282 V HN 0.171 8.542 8.190 0.301 0.000 0.425 283 E N 5.666 125.996 120.200 0.216 0.000 2.415 283 E HA -0.141 4.303 4.350 0.156 0.000 0.262 283 E C -0.760 175.947 176.600 0.178 0.000 1.038 283 E CA 0.595 57.100 56.400 0.175 0.000 0.921 283 E CB 0.683 30.468 29.700 0.142 0.000 0.950 283 E HN 0.107 8.581 8.360 0.190 0.000 0.438 284 D N 1.538 121.992 120.400 0.091 0.000 2.479 284 D HA -0.159 4.433 4.640 -0.079 0.000 0.257 284 D C -0.406 175.921 176.300 0.045 0.000 1.230 284 D CA 1.340 55.340 54.000 -0.001 0.000 0.912 284 D CB -0.395 40.388 40.800 -0.027 0.000 1.130 284 D HN 0.107 8.522 8.370 0.075 0.000 0.515 285 F N 1.351 121.321 119.950 0.034 0.000 2.450 285 F HA 0.401 4.942 4.527 0.023 0.000 0.332 285 F C -0.902 174.912 175.800 0.023 0.000 1.093 285 F CA -1.338 56.678 58.000 0.026 0.000 1.003 285 F CB 1.792 40.807 39.000 0.025 0.000 1.151 285 F HN -0.486 7.563 8.300 -0.420 0.000 0.474 286 I N 3.835 124.523 120.570 0.197 0.000 2.464 286 I HA 0.121 4.309 4.170 0.029 0.000 0.277 286 I C -1.149 175.075 176.117 0.178 0.000 1.040 286 I CA -0.669 60.698 61.300 0.110 0.000 1.153 286 I CB -0.387 37.636 38.000 0.039 0.000 1.274 286 I HN 0.263 8.608 8.210 0.226 0.000 0.469 287 Q N 6.623 126.566 119.800 0.239 0.000 2.368 287 Q HA 0.264 4.679 4.340 0.125 0.000 0.263 287 Q C -0.919 175.145 176.000 0.107 0.000 1.009 287 Q CA -0.495 55.409 55.803 0.167 0.000 0.818 287 Q CB 0.757 29.605 28.738 0.182 0.000 1.239 287 Q HN 0.274 8.721 8.270 0.295 0.000 0.464 288 V N 3.671 123.626 119.914 0.069 0.000 2.607 288 V HA 0.457 4.605 4.120 0.048 0.000 0.289 288 V C -1.062 175.056 176.094 0.039 0.000 1.053 288 V CA -2.642 59.686 62.300 0.047 0.000 0.996 288 V CB 0.199 32.043 31.823 0.034 0.000 0.995 288 V HN 0.309 8.538 8.190 0.064 0.000 0.476 289 P HA -0.006 4.430 4.420 0.027 0.000 0.234 289 P C -1.152 176.159 177.300 0.019 0.000 1.167 289 P CA 0.249 63.364 63.100 0.025 0.000 0.763 289 P CB 0.101 31.815 31.700 0.022 0.000 0.835 290 S N -2.895 112.817 115.700 0.019 0.000 3.477 290 S HA -0.231 4.248 4.470 0.014 0.000 0.371 290 S C -0.478 174.129 174.600 0.011 0.000 0.965 290 S CA 0.361 58.570 58.200 0.015 0.000 1.239 290 S CB -0.754 62.454 63.200 0.014 0.000 0.918 290 S HN -0.273 7.967 8.310 0.022 0.083 0.498 291 G N -1.368 107.438 108.800 0.011 0.000 2.244 291 G HA2 -0.169 3.796 3.960 0.008 0.000 0.236 291 G HA3 -0.169 3.796 3.960 0.008 0.000 0.236 291 G C -2.956 171.949 174.900 0.009 0.000 1.632 291 G CA -0.668 44.438 45.100 0.009 0.000 1.231 291 G HN -0.213 8.088 8.290 0.013 -0.003 0.635 292 P HA 0.028 4.453 4.420 0.009 0.000 0.267 292 P C -0.710 176.594 177.300 0.006 0.000 1.328 292 P CA -0.320 62.785 63.100 0.008 0.000 0.990 292 P CB -0.056 31.649 31.700 0.008 0.000 1.168 293 S N 5.258 120.961 115.700 0.006 0.000 2.455 293 S HA -0.001 4.471 4.470 0.004 0.000 0.278 293 S C 0.645 175.248 174.600 0.004 0.000 1.216 293 S CA 0.199 58.402 58.200 0.004 0.000 1.055 293 S CB 0.639 63.841 63.200 0.004 0.000 0.939 293 S HN -0.039 8.275 8.310 0.007 0.000 0.494 294 S N 5.855 121.557 115.700 0.003 0.000 2.362 294 S HA -0.057 4.414 4.470 0.003 0.000 0.221 294 S C 0.244 174.845 174.600 0.002 0.000 1.032 294 S CA 0.756 58.958 58.200 0.003 0.000 0.973 294 S CB 0.603 63.805 63.200 0.003 0.000 0.849 294 S HN 0.722 9.035 8.310 0.003 0.000 0.465 295 G N 0.000 108.801 108.800 0.002 0.000 5.446 295 G HA2 0.000 nan 3.960 nan 0.000 0.244 295 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 295 G CA 0.000 45.101 45.100 0.001 0.000 0.502 295 G HN 0.000 8.291 8.290 0.002 0.000 0.925