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 2zvo_1_D DATA FIRST_RESID 250 DATA SEQUENCE GMQLEDLRQQ LQQAEEALVA KQELIDKLKE EAAQHAIVME TVPVLKAQAD DATA SEQUENCE IYKADFQAER HAREKLVEKK EYLQEQLEQL QREFNKLK 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 250 G HA2 0.000 nan 3.960 nan 0.000 0.244 250 G HA3 0.000 3.662 3.960 -0.497 0.000 0.244 250 G C 0.000 174.900 174.900 -0.000 0.000 0.946 250 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 251 M N 1.278 120.878 119.600 -0.000 0.000 2.623 251 M HA -0.036 4.146 4.480 -0.497 0.000 0.258 251 M C 2.210 178.510 176.300 -0.000 0.000 1.067 251 M CA 1.690 56.989 55.300 -0.000 0.000 1.068 251 M CB -0.362 32.238 32.600 -0.000 0.000 1.409 251 M HN 0.413 nan 8.290 nan 0.000 0.504 252 Q N 1.089 120.888 119.800 -0.000 0.000 2.077 252 Q HA -0.136 3.906 4.340 -0.497 0.000 0.206 252 Q C 0.973 176.973 176.000 -0.000 0.000 0.989 252 Q CA 1.608 57.411 55.803 -0.000 0.000 0.853 252 Q CB -0.468 28.270 28.738 -0.000 0.000 0.907 252 Q HN 0.508 nan 8.270 nan 0.000 0.418 253 L N 1.052 122.275 121.223 -0.000 0.000 2.777 253 L HA 0.078 4.120 4.340 -0.497 0.000 0.244 253 L C 0.652 177.522 176.870 -0.000 0.000 1.235 253 L CA 0.901 55.740 54.840 -0.000 0.000 1.062 253 L CB -0.016 42.043 42.059 -0.000 0.000 1.340 253 L HN 0.115 nan 8.230 nan 0.000 0.439 254 E N -1.897 118.303 120.200 -0.000 0.000 2.576 254 E HA -0.002 4.050 4.350 -0.497 0.000 0.214 254 E C 1.051 177.651 176.600 -0.000 0.000 0.859 254 E CA 0.189 56.589 56.400 -0.000 0.000 1.399 254 E CB 0.460 30.160 29.700 -0.000 0.000 1.374 254 E HN 0.226 nan 8.360 nan 0.000 0.718 255 D N 0.517 120.917 120.400 -0.000 0.000 2.194 255 D HA 0.037 4.379 4.640 -0.497 0.000 0.204 255 D C 1.616 177.916 176.300 -0.000 0.000 0.964 255 D CA 0.648 54.648 54.000 -0.000 0.000 0.846 255 D CB 0.327 41.127 40.800 -0.000 0.000 0.962 255 D HN 0.088 nan 8.370 nan 0.000 0.490 256 L N -0.294 120.929 121.223 -0.000 0.000 2.567 256 L HA 0.213 4.255 4.340 -0.497 0.000 0.225 256 L C 2.159 179.029 176.870 -0.000 0.000 1.119 256 L CA 0.086 54.925 54.840 -0.000 0.000 0.871 256 L CB 0.093 42.152 42.059 -0.000 0.000 1.036 256 L HN -0.048 nan 8.230 nan 0.000 0.459 257 R N -0.543 119.957 120.500 -0.000 0.000 2.210 257 R HA -0.010 4.032 4.340 -0.497 0.000 0.203 257 R C 1.922 178.221 176.300 -0.000 0.000 1.010 257 R CA 0.414 56.514 56.100 -0.000 0.000 1.008 257 R CB 0.301 30.601 30.300 -0.000 0.000 0.923 257 R HN 0.371 nan 8.270 nan 0.000 0.469 258 Q N 0.377 120.177 119.800 -0.000 0.000 2.163 258 Q HA -0.068 3.974 4.340 -0.497 0.000 0.198 258 Q C 1.821 177.820 176.000 -0.000 0.000 0.954 258 Q CA 1.151 56.953 55.803 -0.000 0.000 0.851 258 Q CB 0.184 28.922 28.738 -0.000 0.000 0.928 258 Q HN 0.415 nan 8.270 nan 0.000 0.459 259 Q N 0.165 119.965 119.800 -0.000 0.000 2.123 259 Q HA -0.094 3.948 4.340 -0.497 0.000 0.199 259 Q C 2.030 178.030 176.000 -0.000 0.000 0.966 259 Q CA 0.626 56.429 55.803 -0.000 0.000 0.845 259 Q CB -0.005 28.733 28.738 -0.000 0.000 0.907 259 Q HN 0.129 nan 8.270 nan 0.000 0.439 260 L N 0.702 121.925 121.223 -0.000 0.000 2.027 260 L HA -0.206 3.836 4.340 -0.497 0.000 0.206 260 L C 2.271 179.141 176.870 -0.000 0.000 1.074 260 L CA 1.799 56.639 54.840 -0.000 0.000 0.745 260 L CB -0.548 41.511 42.059 -0.000 0.000 0.898 260 L HN 0.175 nan 8.230 nan 0.000 0.433 261 Q N -0.356 119.443 119.800 -0.000 0.000 2.014 261 Q HA -0.325 3.717 4.340 -0.497 0.000 0.207 261 Q C 2.270 178.270 176.000 -0.000 0.000 0.993 261 Q CA 2.375 58.178 55.803 -0.000 0.000 0.850 261 Q CB -0.444 28.294 28.738 -0.000 0.000 0.916 261 Q HN 0.673 nan 8.270 nan 0.000 0.417 262 Q N -0.838 118.961 119.800 -0.000 0.000 2.135 262 Q HA -0.167 3.875 4.340 -0.497 0.000 0.204 262 Q C 1.752 177.752 176.000 -0.000 0.000 0.981 262 Q CA 1.562 57.364 55.803 -0.000 0.000 0.856 262 Q CB 0.020 28.757 28.738 -0.000 0.000 0.902 262 Q HN 0.376 nan 8.270 nan 0.000 0.425 263 A N 0.372 123.192 122.820 -0.000 0.000 1.903 263 A HA -0.129 3.893 4.320 -0.497 0.000 0.213 263 A C 1.717 179.300 177.584 -0.000 0.000 1.185 263 A CA 1.058 53.095 52.037 -0.000 0.000 0.628 263 A CB -0.343 18.656 19.000 -0.000 0.000 0.830 263 A HN 0.438 nan 8.150 nan 0.000 0.446 264 E N 0.098 120.297 120.200 -0.000 0.000 2.130 264 E HA -0.234 3.818 4.350 -0.497 0.000 0.196 264 E C 1.912 178.511 176.600 -0.001 0.000 0.998 264 E CA 1.619 58.019 56.400 -0.001 0.000 0.806 264 E CB -0.161 29.538 29.700 -0.001 0.000 0.738 264 E HN 0.731 nan 8.360 nan 0.000 0.459 265 E N 0.107 120.306 120.200 -0.001 0.000 2.107 265 E HA -0.128 3.924 4.350 -0.497 0.000 0.191 265 E C 2.028 178.628 176.600 -0.001 0.000 0.982 265 E CA 0.746 57.146 56.400 -0.001 0.000 0.809 265 E CB -0.041 29.659 29.700 -0.001 0.000 0.756 265 E HN 0.233 nan 8.360 nan 0.000 0.459 266 A N 1.042 123.861 122.820 -0.000 0.000 1.930 266 A HA -0.127 3.895 4.320 -0.497 0.000 0.217 266 A C 2.107 179.691 177.584 -0.000 0.000 1.175 266 A CA 0.767 52.804 52.037 -0.000 0.000 0.627 266 A CB -0.340 18.660 19.000 -0.000 0.000 0.815 266 A HN 0.175 nan 8.150 nan 0.000 0.443 267 L N -0.116 121.107 121.223 -0.000 0.000 2.056 267 L HA -0.079 3.963 4.340 -0.497 0.000 0.207 267 L C 2.439 179.308 176.870 -0.001 0.000 1.078 267 L CA 1.653 56.493 54.840 -0.001 0.000 0.749 267 L CB -0.499 41.560 42.059 -0.001 0.000 0.901 267 L HN 0.168 nan 8.230 nan 0.000 0.433 268 V N -0.051 119.862 119.914 -0.001 0.000 2.287 268 V HA -0.327 3.495 4.120 -0.497 0.000 0.248 268 V C 2.768 178.862 176.094 -0.001 0.000 1.053 268 V CA 1.697 63.996 62.300 -0.001 0.000 1.027 268 V CB -1.438 30.384 31.823 -0.001 0.000 0.646 268 V HN 0.582 nan 8.190 nan 0.000 0.447 269 A N -0.260 122.560 122.820 -0.001 0.000 1.877 269 A HA -0.217 3.805 4.320 -0.497 0.000 0.216 269 A C 2.253 179.836 177.584 -0.001 0.000 1.186 269 A CA 1.807 53.844 52.037 -0.001 0.000 0.620 269 A CB -0.409 18.591 19.000 -0.000 0.000 0.822 269 A HN 0.517 nan 8.150 nan 0.000 0.443 270 K N -0.853 119.547 120.400 -0.000 0.000 2.439 270 K HA -0.089 3.933 4.320 -0.497 0.000 0.197 270 K C 2.009 178.609 176.600 -0.001 0.000 1.041 270 K CA 1.190 57.477 56.287 -0.000 0.000 0.970 270 K CB 0.049 32.549 32.500 0.000 0.000 0.773 270 K HN 0.549 nan 8.250 nan 0.000 0.479 271 Q N 1.564 121.364 119.800 -0.001 0.000 2.354 271 Q HA -0.039 4.003 4.340 -0.497 0.000 0.203 271 Q C 1.222 177.220 176.000 -0.003 0.000 0.933 271 Q CA 1.267 57.069 55.803 -0.002 0.000 0.901 271 Q CB 0.348 29.084 28.738 -0.002 0.000 1.007 271 Q HN 0.281 nan 8.270 nan 0.000 0.495 272 E N -0.543 119.655 120.200 -0.003 0.000 2.158 272 E HA -0.086 3.966 4.350 -0.497 0.000 0.191 272 E C 1.578 178.176 176.600 -0.004 0.000 0.982 272 E CA 0.672 57.069 56.400 -0.004 0.000 0.823 272 E CB 0.018 29.716 29.700 -0.003 0.000 0.766 272 E HN 0.270 nan 8.360 nan 0.000 0.468 273 L N 1.078 122.300 121.223 -0.002 0.000 2.093 273 L HA -0.102 3.940 4.340 -0.497 0.000 0.208 273 L C 1.926 178.795 176.870 -0.002 0.000 1.085 273 L CA 1.375 56.214 54.840 -0.001 0.000 0.755 273 L CB -0.187 41.873 42.059 0.001 0.000 0.904 273 L HN 0.099 nan 8.230 nan 0.000 0.435 274 I N -0.168 120.401 120.570 -0.002 0.000 2.127 274 I HA -0.337 3.535 4.170 -0.497 0.000 0.241 274 I C 2.010 178.123 176.117 -0.007 0.000 1.075 274 I CA 1.653 62.952 61.300 -0.002 0.000 1.334 274 I CB -0.476 37.523 38.000 -0.002 0.000 1.040 274 I HN 0.291 nan 8.210 nan 0.000 0.405 275 D N 0.474 120.869 120.400 -0.008 0.000 2.149 275 D HA -0.229 4.113 4.640 -0.497 0.000 0.198 275 D C 2.045 178.335 176.300 -0.017 0.000 0.990 275 D CA 1.211 55.204 54.000 -0.012 0.000 0.839 275 D CB -0.191 40.603 40.800 -0.010 0.000 0.948 275 D HN 0.227 nan 8.370 nan 0.000 0.460 276 K N 0.070 120.461 120.400 -0.015 0.000 2.062 276 K HA -0.065 3.957 4.320 -0.497 0.000 0.205 276 K C 1.793 178.377 176.600 -0.026 0.000 1.051 276 K CA 0.553 56.829 56.287 -0.019 0.000 0.941 276 K CB -0.169 32.325 32.500 -0.011 0.000 0.719 276 K HN -0.061 nan 8.250 nan 0.000 0.440 277 L N 1.245 122.458 121.223 -0.016 0.000 2.217 277 L HA -0.023 4.019 4.340 -0.497 0.000 0.211 277 L C 1.841 178.694 176.870 -0.029 0.000 1.107 277 L CA 1.619 56.452 54.840 -0.012 0.000 0.783 277 L CB -0.393 41.669 42.059 0.004 0.000 0.919 277 L HN 0.140 nan 8.230 nan 0.000 0.442 278 K N -0.492 119.890 120.400 -0.030 0.000 2.007 278 K HA -0.129 3.893 4.320 -0.497 0.000 0.206 278 K C 1.926 178.488 176.600 -0.063 0.000 1.047 278 K CA 1.271 57.536 56.287 -0.036 0.000 0.937 278 K CB -0.127 32.359 32.500 -0.024 0.000 0.718 278 K HN 0.279 nan 8.250 nan 0.000 0.438 279 E N 0.945 121.109 120.200 -0.061 0.000 2.136 279 E HA -0.269 3.783 4.350 -0.497 0.000 0.202 279 E C 1.972 178.490 176.600 -0.137 0.000 1.019 279 E CA 1.620 57.974 56.400 -0.076 0.000 0.819 279 E CB -0.046 29.619 29.700 -0.059 0.000 0.739 279 E HN 0.339 nan 8.360 nan 0.000 0.458 280 E N 0.181 120.276 120.200 -0.174 0.000 2.047 280 E HA -0.153 3.899 4.350 -0.497 0.000 0.191 280 E C 2.154 178.375 176.600 -0.633 0.000 0.987 280 E CA 0.774 56.954 56.400 -0.366 0.000 0.799 280 E CB -0.123 29.435 29.700 -0.237 0.000 0.752 280 E HN 0.265 nan 8.360 nan 0.000 0.449 281 A N 1.457 124.108 122.820 -0.281 0.000 1.908 281 A HA -0.179 3.843 4.320 -0.497 0.000 0.218 281 A C 2.356 179.885 177.584 -0.091 0.000 1.181 281 A CA 1.867 53.838 52.037 -0.110 0.000 0.627 281 A CB -0.620 18.380 19.000 0.000 0.000 0.818 281 A HN 0.304 nan 8.150 nan 0.000 0.445 282 A N -1.313 121.444 122.820 -0.104 0.000 1.968 282 A HA -0.126 3.896 4.320 -0.497 0.000 0.217 282 A C 2.132 179.681 177.584 -0.059 0.000 1.169 282 A CA 1.597 53.599 52.037 -0.057 0.000 0.638 282 A CB -0.432 18.539 19.000 -0.049 0.000 0.812 282 A HN 0.648 nan 8.150 nan 0.000 0.446 283 Q N -0.943 118.782 119.800 -0.125 0.000 2.079 283 Q HA -0.189 3.853 4.340 -0.497 0.000 0.200 283 Q C 1.803 177.803 176.000 0.000 0.000 0.974 283 Q CA 1.705 57.455 55.803 -0.088 0.000 0.840 283 Q CB -0.199 28.452 28.738 -0.145 0.000 0.898 283 Q HN 0.900 nan 8.270 nan 0.000 0.430 284 H N -0.624 118.443 119.070 -0.005 0.000 2.253 284 H HA -0.158 4.100 4.556 -0.497 0.000 0.296 284 H C 2.082 177.407 175.328 -0.006 0.000 1.074 284 H CA 0.786 56.830 56.048 -0.005 0.000 1.263 284 H CB -0.170 29.588 29.762 -0.005 0.000 1.363 284 H HN 0.414 nan 8.280 nan 0.000 0.489 285 A N 1.351 124.244 122.820 0.122 0.000 1.985 285 A HA -0.255 3.767 4.320 -0.497 0.000 0.223 285 A C 2.406 180.013 177.584 0.038 0.000 1.189 285 A CA 2.158 54.230 52.037 0.058 0.000 0.658 285 A CB -1.040 17.979 19.000 0.032 0.000 0.820 285 A HN 0.663 nan 8.150 nan 0.000 0.464 286 I N -2.283 118.307 120.570 0.033 0.000 3.059 286 I HA -0.007 3.865 4.170 -0.497 0.000 0.270 286 I C 1.543 177.674 176.117 0.023 0.000 1.238 286 I CA 0.997 62.310 61.300 0.020 0.000 1.478 286 I CB 0.102 38.107 38.000 0.009 0.000 1.097 286 I HN 0.053 nan 8.210 nan 0.000 0.455 287 V N 1.010 120.948 119.914 0.040 0.000 2.599 287 V HA -0.146 3.676 4.120 -0.497 0.000 0.245 287 V C 2.474 178.580 176.094 0.021 0.000 1.046 287 V CA 1.485 63.804 62.300 0.032 0.000 1.065 287 V CB -0.221 31.630 31.823 0.047 0.000 0.703 287 V HN 0.497 nan 8.190 nan 0.000 0.464 288 M N 1.386 121.004 119.600 0.029 0.000 2.106 288 M HA -0.238 3.944 4.480 -0.497 0.000 0.259 288 M C 1.933 178.236 176.300 0.005 0.000 1.068 288 M CA 2.051 57.359 55.300 0.013 0.000 1.100 288 M CB -0.923 31.691 32.600 0.023 0.000 1.351 288 M HN 0.438 nan 8.290 nan 0.000 0.404 289 E N -1.541 118.664 120.200 0.008 0.000 2.396 289 E HA -0.161 3.891 4.350 -0.497 0.000 0.200 289 E C 1.115 177.712 176.600 -0.006 0.000 1.023 289 E CA 1.422 57.822 56.400 0.001 0.000 0.857 289 E CB -0.112 29.590 29.700 0.003 0.000 0.775 289 E HN 0.576 nan 8.360 nan 0.000 0.525 290 T N -0.820 113.730 114.554 -0.006 0.000 3.088 290 T HA 0.014 4.066 4.350 -0.497 0.000 0.259 290 T C 1.409 176.095 174.700 -0.022 0.000 1.122 290 T CA 0.344 62.435 62.100 -0.014 0.000 1.095 290 T CB 0.293 69.154 68.868 -0.011 0.000 0.930 290 T HN 0.022 nan 8.240 nan 0.000 0.508 291 V N 2.021 121.923 119.914 -0.020 0.000 2.331 291 V HA -0.012 3.810 4.120 -0.497 0.000 0.242 291 V C -0.569 175.508 176.094 -0.028 0.000 1.034 291 V CA 1.203 63.487 62.300 -0.025 0.000 1.027 291 V CB -1.085 30.724 31.823 -0.022 0.000 0.667 291 V HN 0.279 nan 8.190 nan 0.000 0.457 292 P HA -0.192 nan 4.420 nan 0.000 0.216 292 P C 2.012 179.293 177.300 -0.032 0.000 1.157 292 P CA 1.736 64.822 63.100 -0.024 0.000 0.880 292 P CB -0.148 31.542 31.700 -0.017 0.000 0.791 293 V N -0.533 119.361 119.914 -0.033 0.000 2.261 293 V HA -0.236 3.586 4.120 -0.497 0.000 0.246 293 V C 2.207 178.261 176.094 -0.067 0.000 1.047 293 V CA 1.736 64.010 62.300 -0.043 0.000 1.015 293 V CB -1.213 30.589 31.823 -0.035 0.000 0.642 293 V HN -0.019 nan 8.190 nan 0.000 0.446 294 L N -0.394 120.790 121.223 -0.065 0.000 2.081 294 L HA -0.245 3.797 4.340 -0.497 0.000 0.212 294 L C 2.736 179.549 176.870 -0.095 0.000 1.080 294 L CA 2.232 57.020 54.840 -0.087 0.000 0.754 294 L CB -0.524 41.495 42.059 -0.066 0.000 0.893 294 L HN 0.356 nan 8.230 nan 0.000 0.433 295 K N -0.488 119.871 120.400 -0.068 0.000 2.097 295 K HA -0.115 3.907 4.320 -0.497 0.000 0.205 295 K C 2.190 178.750 176.600 -0.068 0.000 1.050 295 K CA 1.221 57.472 56.287 -0.061 0.000 0.938 295 K CB -0.181 32.295 32.500 -0.041 0.000 0.718 295 K HN 0.291 nan 8.250 nan 0.000 0.442 296 A N 1.131 123.911 122.820 -0.066 0.000 1.930 296 A HA -0.212 3.810 4.320 -0.497 0.000 0.217 296 A C 2.090 179.617 177.584 -0.094 0.000 1.175 296 A CA 1.217 53.218 52.037 -0.059 0.000 0.627 296 A CB -0.426 18.547 19.000 -0.044 0.000 0.815 296 A HN 0.299 nan 8.150 nan 0.000 0.443 297 Q N -0.572 119.130 119.800 -0.162 0.000 2.096 297 Q HA -0.191 3.851 4.340 -0.497 0.000 0.204 297 Q C 2.289 178.046 176.000 -0.406 0.000 0.982 297 Q CA 1.521 57.123 55.803 -0.334 0.000 0.850 297 Q CB -0.318 28.178 28.738 -0.403 0.000 0.901 297 Q HN 0.653 nan 8.270 nan 0.000 0.422 298 A N 1.173 123.852 122.820 -0.235 0.000 1.865 298 A HA -0.245 3.777 4.320 -0.497 0.000 0.217 298 A C 1.696 179.264 177.584 -0.027 0.000 1.191 298 A CA 1.915 53.877 52.037 -0.125 0.000 0.623 298 A CB -0.727 18.225 19.000 -0.079 0.000 0.826 298 A HN 0.403 nan 8.150 nan 0.000 0.444 299 D N -0.218 120.167 120.400 -0.025 0.000 2.087 299 D HA -0.185 4.158 4.640 -0.497 0.000 0.192 299 D C 1.893 178.232 176.300 0.065 0.000 0.993 299 D CA 1.669 55.679 54.000 0.017 0.000 0.828 299 D CB -0.573 40.230 40.800 0.004 0.000 0.968 299 D HN 0.555 nan 8.370 nan 0.000 0.448 300 I N -0.402 120.208 120.570 0.065 0.000 2.335 300 I HA -0.334 3.538 4.170 -0.497 0.000 0.251 300 I C 1.979 178.254 176.117 0.263 0.000 1.129 300 I CA 1.419 62.797 61.300 0.131 0.000 1.402 300 I CB -0.060 38.009 38.000 0.115 0.000 1.069 300 I HN -0.069 nan 8.210 nan 0.000 0.424 301 Y N 1.522 121.837 120.300 0.026 0.000 2.200 301 Y HA -0.209 4.044 4.550 -0.496 0.000 0.290 301 Y C 2.650 178.586 175.900 0.061 0.000 1.137 301 Y CA 1.513 59.635 58.100 0.037 0.000 1.163 301 Y CB -0.969 37.499 38.460 0.013 0.000 0.988 301 Y HN 0.252 nan 8.280 nan 0.000 0.518 302 K N 0.081 120.600 120.400 0.199 0.000 2.032 302 K HA -0.188 3.834 4.320 -0.497 0.000 0.209 302 K C 2.281 179.006 176.600 0.209 0.000 1.048 302 K CA 1.340 57.702 56.287 0.125 0.000 0.927 302 K CB -0.233 32.303 32.500 0.060 0.000 0.712 302 K HN 0.199 nan 8.250 nan 0.000 0.441 303 A N 1.482 124.398 122.820 0.160 0.000 1.877 303 A HA -0.207 3.815 4.320 -0.497 0.000 0.216 303 A C 1.682 179.347 177.584 0.134 0.000 1.186 303 A CA 2.176 54.291 52.037 0.131 0.000 0.620 303 A CB -0.766 18.287 19.000 0.089 0.000 0.822 303 A HN 0.429 nan 8.150 nan 0.000 0.443 304 D N -1.136 119.347 120.400 0.137 0.000 2.149 304 D HA -0.152 4.190 4.640 -0.497 0.000 0.198 304 D C 1.573 177.937 176.300 0.107 0.000 0.990 304 D CA 1.509 55.563 54.000 0.089 0.000 0.839 304 D CB -0.399 40.429 40.800 0.047 0.000 0.948 304 D HN 0.567 nan 8.370 nan 0.000 0.460 305 F N 1.145 121.092 119.950 -0.004 0.000 2.134 305 F HA -0.171 4.058 4.527 -0.496 0.000 0.299 305 F C 2.165 177.973 175.800 0.014 0.000 1.097 305 F CA 1.281 59.279 58.000 -0.003 0.000 1.264 305 F CB -0.125 38.878 39.000 0.006 0.000 1.001 305 F HN -0.107 nan 8.300 nan 0.000 0.479 306 Q N 0.351 120.226 119.800 0.125 0.000 2.124 306 Q HA -0.148 3.894 4.340 -0.497 0.000 0.202 306 Q C 2.491 178.451 176.000 -0.067 0.000 0.977 306 Q CA 1.365 57.163 55.803 -0.007 0.000 0.850 306 Q CB -0.410 28.407 28.738 0.132 0.000 0.901 306 Q HN 0.590 nan 8.270 nan 0.000 0.429 307 A N 0.968 123.767 122.820 -0.034 0.000 1.933 307 A HA -0.201 3.821 4.320 -0.497 0.000 0.218 307 A C 1.906 179.469 177.584 -0.035 0.000 1.175 307 A CA 1.218 53.235 52.037 -0.034 0.000 0.628 307 A CB -0.298 18.686 19.000 -0.028 0.000 0.814 307 A HN 0.220 nan 8.150 nan 0.000 0.444 308 E N -0.573 119.568 120.200 -0.099 0.000 2.106 308 E HA -0.182 3.870 4.350 -0.497 0.000 0.192 308 E C 2.222 178.711 176.600 -0.184 0.000 0.984 308 E CA 1.108 57.431 56.400 -0.129 0.000 0.806 308 E CB -0.198 29.412 29.700 -0.151 0.000 0.750 308 E HN 0.659 nan 8.360 nan 0.000 0.458 309 R N -0.156 120.153 120.500 -0.317 0.000 2.066 309 R HA -0.171 3.871 4.340 -0.497 0.000 0.232 309 R C 2.402 178.632 176.300 -0.117 0.000 1.131 309 R CA 1.825 57.751 56.100 -0.290 0.000 0.955 309 R CB -0.384 29.657 30.300 -0.432 0.000 0.851 309 R HN 0.192 nan 8.270 nan 0.000 0.432 310 H N -0.026 118.956 119.070 -0.146 0.000 2.252 310 H HA -0.178 4.081 4.556 -0.496 0.000 0.292 310 H C 1.802 177.084 175.328 -0.076 0.000 1.082 310 H CA 2.764 58.759 56.048 -0.088 0.000 1.229 310 H CB -0.392 29.330 29.762 -0.066 0.000 1.353 310 H HN 0.378 nan 8.280 nan 0.000 0.488 311 A N 0.625 123.490 122.820 0.075 0.000 1.958 311 A HA -0.331 3.691 4.320 -0.497 0.000 0.221 311 A C 2.428 179.974 177.584 -0.064 0.000 1.178 311 A CA 2.302 54.345 52.037 0.010 0.000 0.642 311 A CB -0.930 18.084 19.000 0.022 0.000 0.816 311 A HN 0.649 nan 8.150 nan 0.000 0.453 312 R N -0.067 120.385 120.500 -0.080 0.000 2.070 312 R HA -0.164 3.878 4.340 -0.497 0.000 0.233 312 R C 1.983 178.225 176.300 -0.096 0.000 1.137 312 R CA 1.938 57.988 56.100 -0.083 0.000 0.945 312 R CB -0.510 29.736 30.300 -0.090 0.000 0.845 312 R HN 0.620 nan 8.270 nan 0.000 0.430 313 E N 0.450 120.573 120.200 -0.129 0.000 2.049 313 E HA -0.216 3.836 4.350 -0.497 0.000 0.198 313 E C 1.961 178.471 176.600 -0.150 0.000 1.007 313 E CA 1.568 57.884 56.400 -0.140 0.000 0.809 313 E CB -0.015 29.577 29.700 -0.180 0.000 0.749 313 E HN 0.233 nan 8.360 nan 0.000 0.450 314 K N 0.360 120.633 120.400 -0.213 0.000 2.211 314 K HA -0.125 3.897 4.320 -0.497 0.000 0.204 314 K C 1.935 178.479 176.600 -0.094 0.000 1.047 314 K CA 0.709 56.892 56.287 -0.174 0.000 0.935 314 K CB -0.083 32.303 32.500 -0.190 0.000 0.728 314 K HN 0.219 nan 8.250 nan 0.000 0.452 315 L N 0.478 121.656 121.223 -0.076 0.000 2.341 315 L HA -0.052 3.990 4.340 -0.497 0.000 0.214 315 L C 2.114 178.964 176.870 -0.034 0.000 1.115 315 L CA 0.703 55.516 54.840 -0.045 0.000 0.820 315 L CB -0.327 41.709 42.059 -0.038 0.000 0.944 315 L HN -0.110 nan 8.230 nan 0.000 0.452 316 V N -0.457 119.430 119.914 -0.045 0.000 2.535 316 V HA -0.171 3.651 4.120 -0.497 0.000 0.246 316 V C 2.394 178.478 176.094 -0.017 0.000 1.045 316 V CA 1.158 63.440 62.300 -0.030 0.000 1.058 316 V CB -0.208 31.594 31.823 -0.035 0.000 0.689 316 V HN 0.385 nan 8.190 nan 0.000 0.461 317 E N 1.090 121.271 120.200 -0.032 0.000 2.038 317 E HA -0.268 3.784 4.350 -0.497 0.000 0.195 317 E C 2.187 178.807 176.600 0.033 0.000 1.000 317 E CA 1.750 58.142 56.400 -0.013 0.000 0.803 317 E CB -0.110 29.557 29.700 -0.055 0.000 0.750 317 E HN 0.555 nan 8.360 nan 0.000 0.448 318 K N 0.285 120.694 120.400 0.015 0.000 2.097 318 K HA -0.181 3.841 4.320 -0.497 0.000 0.206 318 K C 2.287 178.935 176.600 0.081 0.000 1.049 318 K CA 1.659 57.980 56.287 0.058 0.000 0.933 318 K CB -0.150 32.360 32.500 0.017 0.000 0.717 318 K HN 0.167 nan 8.250 nan 0.000 0.442 319 K N 0.752 121.175 120.400 0.037 0.000 2.155 319 K HA -0.090 3.932 4.320 -0.497 0.000 0.203 319 K C 1.607 178.223 176.600 0.027 0.000 1.052 319 K CA 1.211 57.513 56.287 0.025 0.000 0.948 319 K CB 0.167 32.669 32.500 0.005 0.000 0.728 319 K HN -0.094 nan 8.250 nan 0.000 0.448 320 E N 0.368 120.592 120.200 0.040 0.000 2.076 320 E HA -0.134 3.918 4.350 -0.497 0.000 0.190 320 E C 1.795 178.425 176.600 0.049 0.000 0.979 320 E CA 0.861 57.281 56.400 0.033 0.000 0.807 320 E CB -0.414 29.305 29.700 0.031 0.000 0.761 320 E HN 0.480 nan 8.360 nan 0.000 0.454 321 Y N 1.082 121.369 120.300 -0.023 0.000 2.181 321 Y HA -0.170 4.089 4.550 -0.486 0.000 0.288 321 Y C 2.264 178.152 175.900 -0.020 0.000 1.146 321 Y CA 1.450 59.538 58.100 -0.021 0.000 1.164 321 Y CB -0.197 38.249 38.460 -0.022 0.000 0.982 321 Y HN 0.017 nan 8.280 nan 0.000 0.515 322 L N -0.000 121.218 121.223 -0.008 0.000 2.217 322 L HA -0.189 3.853 4.340 -0.497 0.000 0.211 322 L C 2.153 178.948 176.870 -0.126 0.000 1.107 322 L CA 1.369 56.157 54.840 -0.087 0.000 0.783 322 L CB -0.283 41.791 42.059 0.024 0.000 0.919 322 L HN 0.333 nan 8.230 nan 0.000 0.442 323 Q N -1.017 118.729 119.800 -0.089 0.000 2.331 323 Q HA -0.146 3.896 4.340 -0.497 0.000 0.203 323 Q C 1.808 177.741 176.000 -0.111 0.000 0.944 323 Q CA 0.511 56.264 55.803 -0.083 0.000 0.892 323 Q CB 0.157 28.867 28.738 -0.046 0.000 0.983 323 Q HN 0.429 nan 8.270 nan 0.000 0.482 324 E N 0.796 120.904 120.200 -0.153 0.000 2.152 324 E HA -0.145 3.907 4.350 -0.497 0.000 0.192 324 E C 1.398 177.862 176.600 -0.227 0.000 0.983 324 E CA 0.876 57.176 56.400 -0.167 0.000 0.818 324 E CB 0.374 29.979 29.700 -0.158 0.000 0.758 324 E HN 0.335 nan 8.360 nan 0.000 0.467 325 Q N -0.295 119.300 119.800 -0.342 0.000 2.360 325 Q HA 0.022 4.064 4.340 -0.497 0.000 0.202 325 Q C 1.315 177.207 176.000 -0.181 0.000 0.915 325 Q CA 0.089 55.711 55.803 -0.302 0.000 0.943 325 Q CB 0.385 28.859 28.738 -0.439 0.000 1.064 325 Q HN 0.138 nan 8.270 nan 0.000 0.511 326 L N 0.284 121.417 121.223 -0.151 0.000 2.640 326 L HA 0.124 4.166 4.340 -0.497 0.000 0.230 326 L C 1.518 178.337 176.870 -0.084 0.000 1.123 326 L CA 0.682 55.457 54.840 -0.109 0.000 0.900 326 L CB 0.334 42.335 42.059 -0.096 0.000 1.146 326 L HN 0.043 nan 8.230 nan 0.000 0.484 327 E N -0.583 119.566 120.200 -0.086 0.000 2.038 327 E HA -0.170 3.882 4.350 -0.497 0.000 0.190 327 E C 1.500 178.073 176.600 -0.046 0.000 0.967 327 E CA 0.810 57.175 56.400 -0.058 0.000 0.816 327 E CB -0.082 29.584 29.700 -0.057 0.000 0.784 327 E HN 0.560 nan 8.360 nan 0.000 0.456 328 Q N 0.464 120.229 119.800 -0.058 0.000 2.615 328 Q HA -0.121 3.921 4.340 -0.497 0.000 0.220 328 Q C 1.259 177.239 176.000 -0.033 0.000 0.981 328 Q CA 0.835 56.613 55.803 -0.041 0.000 0.939 328 Q CB 0.071 28.780 28.738 -0.049 0.000 0.982 328 Q HN 0.189 nan 8.270 nan 0.000 0.550 329 L N -0.762 120.437 121.223 -0.041 0.000 2.624 329 L HA 0.073 4.115 4.340 -0.497 0.000 0.222 329 L C 2.240 179.105 176.870 -0.007 0.000 1.046 329 L CA 0.375 55.193 54.840 -0.036 0.000 0.872 329 L CB 0.041 42.052 42.059 -0.080 0.000 1.190 329 L HN 0.071 nan 8.230 nan 0.000 0.487 330 Q N 0.810 120.602 119.800 -0.013 0.000 2.224 330 Q HA -0.144 3.898 4.340 -0.497 0.000 0.203 330 Q C 2.168 178.206 176.000 0.064 0.000 0.970 330 Q CA 1.140 56.959 55.803 0.027 0.000 0.865 330 Q CB 0.135 28.875 28.738 0.003 0.000 0.922 330 Q HN 0.550 nan 8.270 nan 0.000 0.445 331 R N -0.535 119.987 120.500 0.037 0.000 2.081 331 R HA -0.101 3.941 4.340 -0.497 0.000 0.235 331 R C 1.760 178.094 176.300 0.057 0.000 1.131 331 R CA 1.364 57.486 56.100 0.037 0.000 0.960 331 R CB -0.347 29.963 30.300 0.017 0.000 0.856 331 R HN -0.002 nan 8.270 nan 0.000 0.436 332 E N 0.694 120.937 120.200 0.073 0.000 2.028 332 E HA -0.114 3.938 4.350 -0.497 0.000 0.191 332 E C 1.591 178.276 176.600 0.141 0.000 0.988 332 E CA 1.174 57.628 56.400 0.089 0.000 0.799 332 E CB -0.393 29.360 29.700 0.089 0.000 0.755 332 E HN 0.219 nan 8.360 nan 0.000 0.447 333 F N 1.823 121.766 119.950 -0.013 0.000 2.154 333 F HA -0.254 4.265 4.527 -0.013 0.000 0.301 333 F C 1.706 177.500 175.800 -0.010 0.000 1.087 333 F CA 1.961 59.955 58.000 -0.011 0.000 1.274 333 F CB -0.353 38.639 39.000 -0.012 0.000 1.009 333 F HN 0.175 nan 8.300 nan 0.000 0.485 334 N N -0.592 118.154 118.700 0.077 0.000 2.387 334 N HA -0.083 4.359 4.740 -0.497 0.000 0.176 334 N C 1.634 177.128 175.510 -0.027 0.000 1.022 334 N CA 0.994 54.035 53.050 -0.014 0.000 0.883 334 N CB -0.846 37.657 38.487 0.028 0.000 1.019 334 N HN 0.185 nan 8.380 nan 0.000 0.435 335 K N -0.118 120.283 120.400 0.002 0.000 2.113 335 K HA -0.016 4.006 4.320 -0.497 0.000 0.208 335 K C -0.453 176.136 176.600 -0.019 0.000 1.047 335 K CA 0.953 57.238 56.287 -0.003 0.000 0.928 335 K CB -0.075 32.431 32.500 0.010 0.000 0.716 335 K HN 0.170 nan 8.250 nan 0.000 0.446 336 L N 2.107 123.313 121.223 -0.028 0.000 2.356 336 L HA 0.279 4.321 4.340 -0.497 0.000 0.264 336 L C -0.775 176.044 176.870 -0.085 0.000 1.029 336 L CA -0.500 54.316 54.840 -0.041 0.000 0.897 336 L CB 1.375 43.423 42.059 -0.020 0.000 1.256 336 L HN 0.094 nan 8.230 nan 0.000 0.444 337 K N 0.000 120.349 120.400 -0.086 0.000 2.780 337 K HA 0.000 4.022 4.320 -0.497 0.000 0.191 337 K CA 0.000 56.220 56.287 -0.112 0.000 0.838 337 K CB 0.000 32.438 32.500 -0.104 0.000 1.064 337 K HN 0.000 nan 8.250 nan 0.000 0.543