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 3jsv_1_C DATA FIRST_RESID 252 DATA SEQUENCE QLEDLRQQLQ QAEEALVAKQ ELIDKLKEEA EQHKIVMETV PVLKAQADIY DATA SEQUENCE KADFQAERHA REKLVEKKEY LQEQLEQLQR EFN 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 252 Q HA 0.000 nan 4.340 nan 0.000 0.214 252 Q C 0.000 176.000 176.000 -0.000 0.000 1.003 252 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 252 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 253 L N 1.095 122.318 121.223 -0.000 0.000 2.022 253 L HA -0.014 4.326 4.340 -0.001 0.000 0.204 253 L C 1.933 178.803 176.870 -0.000 0.000 1.076 253 L CA 1.026 55.866 54.840 -0.000 0.000 0.749 253 L CB -0.154 41.905 42.059 -0.000 0.000 0.903 253 L HN 0.140 nan 8.230 nan 0.000 0.439 254 E N 0.115 120.315 120.200 -0.000 0.000 2.209 254 E HA -0.254 4.096 4.350 -0.001 0.000 0.196 254 E C 1.491 178.091 176.600 -0.000 0.000 0.993 254 E CA 1.237 57.637 56.400 -0.000 0.000 0.819 254 E CB -0.254 29.446 29.700 -0.000 0.000 0.745 254 E HN 0.456 nan 8.360 nan 0.000 0.477 255 D N 0.290 120.689 120.400 -0.000 0.000 2.075 255 D HA -0.069 4.571 4.640 -0.001 0.000 0.196 255 D C 2.099 178.399 176.300 0.000 0.000 0.985 255 D CA 0.828 54.828 54.000 -0.000 0.000 0.834 255 D CB -0.076 40.724 40.800 -0.000 0.000 0.987 255 D HN 0.044 nan 8.370 nan 0.000 0.452 256 L N 0.114 121.337 121.223 -0.000 0.000 2.079 256 L HA -0.149 4.191 4.340 -0.001 0.000 0.210 256 L C 2.636 179.506 176.870 -0.000 0.000 1.081 256 L CA 1.049 55.889 54.840 -0.000 0.000 0.752 256 L CB -0.369 41.690 42.059 -0.000 0.000 0.896 256 L HN 0.064 nan 8.230 nan 0.000 0.433 257 R N -0.542 119.958 120.500 -0.000 0.000 2.073 257 R HA -0.166 4.174 4.340 -0.001 0.000 0.234 257 R C 2.354 178.654 176.300 -0.000 0.000 1.134 257 R CA 1.146 57.246 56.100 -0.000 0.000 0.952 257 R CB -0.261 30.039 30.300 -0.000 0.000 0.850 257 R HN 0.371 nan 8.270 nan 0.000 0.433 258 Q N 0.665 120.465 119.800 -0.000 0.000 2.167 258 Q HA -0.130 4.210 4.340 -0.001 0.000 0.202 258 Q C 1.910 177.910 176.000 0.000 0.000 0.970 258 Q CA 1.384 57.187 55.803 0.000 0.000 0.855 258 Q CB -0.003 28.735 28.738 0.000 0.000 0.911 258 Q HN 0.506 nan 8.270 nan 0.000 0.438 259 Q N -0.336 119.464 119.800 0.000 0.000 2.369 259 Q HA 0.024 4.363 4.340 -0.001 0.000 0.206 259 Q C 1.928 177.928 176.000 0.000 0.000 0.963 259 Q CA 0.445 56.248 55.803 0.000 0.000 0.894 259 Q CB 0.239 28.977 28.738 0.000 0.000 0.965 259 Q HN 0.298 nan 8.270 nan 0.000 0.475 260 L N -0.221 121.002 121.223 0.000 0.000 2.221 260 L HA -0.078 4.261 4.340 -0.001 0.000 0.202 260 L C 1.952 178.822 176.870 0.000 0.000 1.074 260 L CA 0.644 55.484 54.840 0.000 0.000 0.795 260 L CB 0.095 42.154 42.059 -0.000 0.000 0.960 260 L HN 0.184 nan 8.230 nan 0.000 0.458 261 Q N -0.319 119.482 119.800 0.000 0.000 2.439 261 Q HA -0.233 4.107 4.340 -0.001 0.000 0.211 261 Q C 1.523 177.523 176.000 0.000 0.000 0.978 261 Q CA 1.014 56.817 55.803 -0.000 0.000 0.897 261 Q CB 0.054 28.792 28.738 -0.000 0.000 0.956 261 Q HN 0.564 nan 8.270 nan 0.000 0.483 262 Q N -1.327 118.473 119.800 0.000 0.000 2.360 262 Q HA 0.138 4.478 4.340 -0.001 0.000 0.202 262 Q C 1.227 177.227 176.000 0.000 0.000 0.915 262 Q CA 0.436 56.239 55.803 0.000 0.000 0.943 262 Q CB 0.587 29.325 28.738 0.000 0.000 1.064 262 Q HN 0.302 nan 8.270 nan 0.000 0.511 263 A N 0.213 123.034 122.820 0.000 0.000 2.108 263 A HA 0.029 4.349 4.320 -0.001 0.000 0.206 263 A C 1.583 179.167 177.584 0.000 0.000 1.212 263 A CA 0.075 52.112 52.037 0.000 0.000 0.843 263 A CB 0.265 19.265 19.000 0.000 0.000 0.902 263 A HN 0.167 nan 8.150 nan 0.000 0.477 264 E N 0.699 120.899 120.200 0.000 0.000 2.023 264 E HA -0.231 4.119 4.350 -0.001 0.000 0.196 264 E C 1.776 178.376 176.600 0.000 0.000 1.003 264 E CA 1.715 58.115 56.400 -0.000 0.000 0.809 264 E CB -0.212 29.488 29.700 -0.000 0.000 0.755 264 E HN 0.710 nan 8.360 nan 0.000 0.449 265 E N 0.589 120.789 120.200 0.000 0.000 2.150 265 E HA -0.152 4.197 4.350 -0.001 0.000 0.193 265 E C 2.052 178.652 176.600 0.000 0.000 0.985 265 E CA 0.701 57.101 56.400 0.000 0.000 0.814 265 E CB -0.124 29.576 29.700 0.000 0.000 0.752 265 E HN 0.232 nan 8.360 nan 0.000 0.466 266 A N 1.326 124.146 122.820 0.000 0.000 1.908 266 A HA -0.187 4.133 4.320 -0.001 0.000 0.218 266 A C 2.167 179.752 177.584 0.001 0.000 1.181 266 A CA 1.250 53.288 52.037 0.001 0.000 0.627 266 A CB -0.547 18.453 19.000 0.001 0.000 0.818 266 A HN 0.157 nan 8.150 nan 0.000 0.445 267 L N -0.839 120.385 121.223 0.000 0.000 2.209 267 L HA -0.047 4.293 4.340 -0.001 0.000 0.207 267 L C 2.287 179.157 176.870 0.000 0.000 1.094 267 L CA 0.438 55.278 54.840 0.000 0.000 0.790 267 L CB -0.281 41.779 42.059 0.000 0.000 0.932 267 L HN 0.218 nan 8.230 nan 0.000 0.447 268 V N 0.173 120.087 119.914 0.000 0.000 2.759 268 V HA -0.181 3.938 4.120 -0.001 0.000 0.256 268 V C 2.603 178.697 176.094 0.000 0.000 1.080 268 V CA 1.513 63.813 62.300 -0.000 0.000 1.101 268 V CB -0.562 31.260 31.823 -0.000 0.000 0.698 268 V HN 0.431 nan 8.190 nan 0.000 0.477 269 A N -0.114 122.706 122.820 0.000 0.000 1.874 269 A HA -0.110 4.210 4.320 -0.001 0.000 0.214 269 A C 2.317 179.901 177.584 0.001 0.000 1.189 269 A CA 1.336 53.373 52.037 0.001 0.000 0.615 269 A CB -0.261 18.740 19.000 0.001 0.000 0.830 269 A HN 0.473 nan 8.150 nan 0.000 0.443 270 K N -0.920 119.481 120.400 0.001 0.000 2.103 270 K HA -0.120 4.200 4.320 -0.001 0.000 0.204 270 K C 2.359 178.960 176.600 0.002 0.000 1.052 270 K CA 1.376 57.664 56.287 0.002 0.000 0.945 270 K CB -0.081 32.420 32.500 0.002 0.000 0.722 270 K HN 0.457 nan 8.250 nan 0.000 0.443 271 Q N 1.597 121.397 119.800 0.001 0.000 2.020 271 Q HA -0.186 4.154 4.340 -0.001 0.000 0.202 271 Q C 2.043 178.043 176.000 -0.000 0.000 0.982 271 Q CA 1.628 57.431 55.803 0.000 0.000 0.838 271 Q CB -0.121 28.617 28.738 -0.000 0.000 0.899 271 Q HN 0.144 nan 8.270 nan 0.000 0.423 272 E N 0.073 120.273 120.200 -0.000 0.000 2.085 272 E HA -0.208 4.142 4.350 -0.001 0.000 0.194 272 E C 1.985 178.585 176.600 -0.001 0.000 0.994 272 E CA 1.256 57.656 56.400 -0.001 0.000 0.801 272 E CB -0.336 29.363 29.700 -0.001 0.000 0.743 272 E HN 0.514 nan 8.360 nan 0.000 0.453 273 L N 0.381 121.605 121.223 0.001 0.000 1.988 273 L HA -0.157 4.183 4.340 -0.001 0.000 0.207 273 L C 2.727 179.599 176.870 0.003 0.000 1.071 273 L CA 1.066 55.907 54.840 0.002 0.000 0.744 273 L CB -0.327 41.734 42.059 0.004 0.000 0.893 273 L HN 0.162 nan 8.230 nan 0.000 0.433 274 I N 0.296 120.868 120.570 0.003 0.000 2.185 274 I HA -0.411 3.759 4.170 -0.001 0.000 0.246 274 I C 1.835 177.953 176.117 0.001 0.000 1.088 274 I CA 1.991 63.294 61.300 0.004 0.000 1.347 274 I CB -0.193 37.809 38.000 0.003 0.000 1.041 274 I HN 0.423 nan 8.210 nan 0.000 0.415 275 D N 0.122 120.522 120.400 -0.001 0.000 2.144 275 D HA -0.215 4.425 4.640 -0.001 0.000 0.200 275 D C 2.066 178.361 176.300 -0.008 0.000 0.978 275 D CA 0.954 54.951 54.000 -0.005 0.000 0.833 275 D CB -0.072 40.725 40.800 -0.005 0.000 0.961 275 D HN 0.081 nan 8.370 nan 0.000 0.470 276 K N 0.291 120.688 120.400 -0.006 0.000 2.148 276 K HA 0.026 4.345 4.320 -0.001 0.000 0.204 276 K C 1.705 178.300 176.600 -0.009 0.000 1.050 276 K CA 0.800 57.082 56.287 -0.008 0.000 0.942 276 K CB -0.143 32.355 32.500 -0.003 0.000 0.724 276 K HN 0.152 nan 8.250 nan 0.000 0.446 277 L N -0.053 121.170 121.223 -0.000 0.000 2.270 277 L HA -0.010 4.330 4.340 -0.001 0.000 0.210 277 L C 2.023 178.893 176.870 0.001 0.000 1.104 277 L CA 0.780 55.626 54.840 0.009 0.000 0.804 277 L CB -0.206 41.866 42.059 0.022 0.000 0.937 277 L HN 0.124 nan 8.230 nan 0.000 0.450 278 K N 0.402 120.798 120.400 -0.006 0.000 2.155 278 K HA -0.122 4.197 4.320 -0.001 0.000 0.203 278 K C 1.777 178.357 176.600 -0.034 0.000 1.052 278 K CA 0.998 57.279 56.287 -0.011 0.000 0.948 278 K CB 0.043 32.539 32.500 -0.007 0.000 0.728 278 K HN 0.357 nan 8.250 nan 0.000 0.448 279 E N 0.824 120.998 120.200 -0.042 0.000 2.268 279 E HA -0.165 4.185 4.350 -0.001 0.000 0.195 279 E C 1.548 178.079 176.600 -0.115 0.000 0.995 279 E CA 0.908 57.272 56.400 -0.061 0.000 0.836 279 E CB 0.121 29.792 29.700 -0.047 0.000 0.763 279 E HN 0.380 nan 8.360 nan 0.000 0.491 280 E N 0.556 120.670 120.200 -0.144 0.000 2.140 280 E HA 0.011 4.361 4.350 -0.001 0.000 0.191 280 E C 2.064 178.336 176.600 -0.547 0.000 0.973 280 E CA 0.540 56.741 56.400 -0.330 0.000 0.829 280 E CB 0.033 29.613 29.700 -0.201 0.000 0.781 280 E HN 0.169 nan 8.360 nan 0.000 0.466 281 A N 1.618 124.340 122.820 -0.164 0.000 2.070 281 A HA -0.192 4.128 4.320 -0.001 0.000 0.220 281 A C 1.937 179.501 177.584 -0.033 0.000 1.159 281 A CA 1.171 53.225 52.037 0.029 0.000 0.656 281 A CB -0.185 18.858 19.000 0.072 0.000 0.800 281 A HN 0.037 nan 8.150 nan 0.000 0.453 282 E N -0.315 119.829 120.200 -0.094 0.000 2.112 282 E HA -0.098 4.252 4.350 -0.001 0.000 0.190 282 E C 2.132 178.682 176.600 -0.083 0.000 0.979 282 E CA 0.748 57.111 56.400 -0.062 0.000 0.814 282 E CB -0.256 29.412 29.700 -0.054 0.000 0.762 282 E HN 0.602 nan 8.360 nan 0.000 0.460 283 Q N -0.030 119.665 119.800 -0.175 0.000 2.167 283 Q HA -0.117 4.222 4.340 -0.001 0.000 0.202 283 Q C 1.978 177.926 176.000 -0.086 0.000 0.970 283 Q CA 0.904 56.616 55.803 -0.152 0.000 0.855 283 Q CB -0.297 28.316 28.738 -0.208 0.000 0.911 283 Q HN 0.477 nan 8.270 nan 0.000 0.438 284 H N 1.057 120.125 119.070 -0.003 0.000 2.326 284 H HA 0.014 4.569 4.556 -0.000 0.000 0.301 284 H C 1.967 177.292 175.328 -0.005 0.000 1.081 284 H CA 1.083 57.129 56.048 -0.004 0.000 1.334 284 H CB 0.024 29.783 29.762 -0.004 0.000 1.385 284 H HN 0.211 nan 8.280 nan 0.000 0.504 285 K N 0.355 120.825 120.400 0.116 0.000 2.152 285 K HA -0.082 4.238 4.320 -0.001 0.000 0.206 285 K C 2.307 178.928 176.600 0.036 0.000 1.048 285 K CA 0.979 57.303 56.287 0.060 0.000 0.933 285 K CB -0.004 32.519 32.500 0.038 0.000 0.721 285 K HN 0.198 nan 8.250 nan 0.000 0.447 286 I N 0.513 121.098 120.570 0.025 0.000 2.142 286 I HA -0.269 3.900 4.170 -0.001 0.000 0.240 286 I C 2.171 178.300 176.117 0.020 0.000 1.078 286 I CA 1.158 62.466 61.300 0.013 0.000 1.343 286 I CB -0.308 37.693 38.000 0.001 0.000 1.046 286 I HN -0.067 nan 8.210 nan 0.000 0.405 287 V N 0.597 120.531 119.914 0.034 0.000 2.407 287 V HA -0.281 3.839 4.120 -0.001 0.000 0.248 287 V C 2.366 178.476 176.094 0.026 0.000 1.055 287 V CA 1.756 64.076 62.300 0.033 0.000 1.049 287 V CB -0.582 31.273 31.823 0.053 0.000 0.662 287 V HN 0.409 nan 8.190 nan 0.000 0.455 288 M N -0.399 119.221 119.600 0.034 0.000 2.460 288 M HA -0.137 4.343 4.480 -0.001 0.000 0.263 288 M C 1.929 178.235 176.300 0.009 0.000 1.071 288 M CA 1.406 56.718 55.300 0.019 0.000 1.096 288 M CB -0.439 32.175 32.600 0.024 0.000 1.408 288 M HN 0.420 nan 8.290 nan 0.000 0.463 289 E N -0.403 119.803 120.200 0.009 0.000 2.285 289 E HA -0.074 4.276 4.350 -0.001 0.000 0.194 289 E C 1.784 178.381 176.600 -0.004 0.000 0.997 289 E CA 1.082 57.483 56.400 0.002 0.000 0.845 289 E CB -0.058 29.643 29.700 0.003 0.000 0.782 289 E HN 0.452 nan 8.360 nan 0.000 0.491 290 T N 0.932 115.485 114.554 -0.002 0.000 2.821 290 T HA -0.112 4.238 4.350 -0.001 0.000 0.267 290 T C 2.134 176.825 174.700 -0.015 0.000 1.046 290 T CA 0.713 62.808 62.100 -0.008 0.000 1.139 290 T CB -0.153 68.713 68.868 -0.004 0.000 0.871 290 T HN -0.025 nan 8.240 nan 0.000 0.454 291 V N 2.427 122.334 119.914 -0.012 0.000 2.231 291 V HA -0.188 3.931 4.120 -0.001 0.000 0.250 291 V C -0.374 175.706 176.094 -0.023 0.000 1.058 291 V CA 2.122 64.412 62.300 -0.017 0.000 1.022 291 V CB -1.587 30.228 31.823 -0.013 0.000 0.640 291 V HN 0.370 nan 8.190 nan 0.000 0.445 292 P HA -0.110 nan 4.420 nan 0.000 0.218 292 P C 1.792 179.073 177.300 -0.032 0.000 1.148 292 P CA 1.317 64.403 63.100 -0.023 0.000 0.822 292 P CB -0.095 31.595 31.700 -0.017 0.000 0.784 293 V N -0.796 119.099 119.914 -0.032 0.000 2.379 293 V HA -0.197 3.923 4.120 -0.001 0.000 0.245 293 V C 2.410 178.465 176.094 -0.064 0.000 1.044 293 V CA 1.547 63.821 62.300 -0.043 0.000 1.036 293 V CB -1.259 30.544 31.823 -0.034 0.000 0.664 293 V HN 0.067 nan 8.190 nan 0.000 0.453 294 L N -0.430 120.759 121.223 -0.057 0.000 2.056 294 L HA -0.164 4.176 4.340 -0.001 0.000 0.207 294 L C 2.616 179.436 176.870 -0.085 0.000 1.078 294 L CA 1.616 56.413 54.840 -0.072 0.000 0.749 294 L CB -0.628 41.402 42.059 -0.048 0.000 0.901 294 L HN 0.281 nan 8.230 nan 0.000 0.433 295 K N 0.193 120.556 120.400 -0.062 0.000 2.057 295 K HA -0.151 4.169 4.320 -0.001 0.000 0.207 295 K C 2.251 178.807 176.600 -0.073 0.000 1.049 295 K CA 1.382 57.635 56.287 -0.057 0.000 0.931 295 K CB -0.279 32.198 32.500 -0.038 0.000 0.714 295 K HN 0.284 nan 8.250 nan 0.000 0.440 296 A N 1.453 124.228 122.820 -0.075 0.000 1.933 296 A HA -0.255 4.064 4.320 -0.001 0.000 0.218 296 A C 2.149 179.651 177.584 -0.137 0.000 1.175 296 A CA 1.575 53.563 52.037 -0.081 0.000 0.628 296 A CB -0.531 18.430 19.000 -0.066 0.000 0.814 296 A HN 0.392 nan 8.150 nan 0.000 0.444 297 Q N -0.471 119.209 119.800 -0.199 0.000 2.124 297 Q HA -0.121 4.219 4.340 -0.001 0.000 0.202 297 Q C 2.139 177.852 176.000 -0.479 0.000 0.977 297 Q CA 1.611 57.174 55.803 -0.400 0.000 0.850 297 Q CB -0.366 28.122 28.738 -0.416 0.000 0.901 297 Q HN 0.599 nan 8.270 nan 0.000 0.429 298 A N 1.245 123.914 122.820 -0.251 0.000 1.858 298 A HA -0.238 4.082 4.320 -0.001 0.000 0.216 298 A C 1.775 179.325 177.584 -0.057 0.000 1.190 298 A CA 1.826 53.786 52.037 -0.128 0.000 0.617 298 A CB -0.755 18.206 19.000 -0.066 0.000 0.827 298 A HN 0.514 nan 8.150 nan 0.000 0.443 299 D N -0.049 120.317 120.400 -0.056 0.000 2.123 299 D HA -0.136 4.504 4.640 -0.001 0.000 0.196 299 D C 1.938 178.248 176.300 0.018 0.000 0.992 299 D CA 1.423 55.417 54.000 -0.011 0.000 0.833 299 D CB -0.302 40.487 40.800 -0.018 0.000 0.954 299 D HN 0.532 nan 8.370 nan 0.000 0.455 300 I N 0.236 120.795 120.570 -0.020 0.000 2.226 300 I HA -0.277 3.893 4.170 -0.001 0.000 0.245 300 I C 2.358 178.600 176.117 0.209 0.000 1.100 300 I CA 1.069 62.397 61.300 0.046 0.000 1.374 300 I CB -0.358 37.636 38.000 -0.010 0.000 1.057 300 I HN 0.079 nan 8.210 nan 0.000 0.413 301 Y N 0.655 120.971 120.300 0.026 0.000 2.352 301 Y HA -0.231 4.319 4.550 -0.000 0.000 0.292 301 Y C 2.715 178.657 175.900 0.070 0.000 1.136 301 Y CA 0.451 58.576 58.100 0.041 0.000 1.227 301 Y CB -0.090 38.382 38.460 0.020 0.000 0.991 301 Y HN 0.160 nan 8.280 nan 0.000 0.545 302 K N 0.882 121.412 120.400 0.217 0.000 1.984 302 K HA -0.152 4.168 4.320 -0.001 0.000 0.209 302 K C 2.377 179.095 176.600 0.197 0.000 1.046 302 K CA 1.122 57.512 56.287 0.172 0.000 0.934 302 K CB -0.277 32.282 32.500 0.098 0.000 0.717 302 K HN 0.160 nan 8.250 nan 0.000 0.438 303 A N 1.604 124.501 122.820 0.128 0.000 1.940 303 A HA -0.221 4.099 4.320 -0.001 0.000 0.219 303 A C 1.723 179.354 177.584 0.078 0.000 1.176 303 A CA 2.120 54.204 52.037 0.078 0.000 0.631 303 A CB -0.655 18.371 19.000 0.043 0.000 0.814 303 A HN 0.433 nan 8.150 nan 0.000 0.446 304 D N -1.302 119.172 120.400 0.123 0.000 2.144 304 D HA -0.125 4.514 4.640 -0.001 0.000 0.199 304 D C 1.602 177.965 176.300 0.106 0.000 0.984 304 D CA 1.237 55.295 54.000 0.098 0.000 0.834 304 D CB -0.340 40.529 40.800 0.116 0.000 0.955 304 D HN 0.498 nan 8.370 nan 0.000 0.465 305 F N 1.972 121.935 119.950 0.022 0.000 2.051 305 F HA -0.196 4.331 4.527 -0.001 0.000 0.296 305 F C 2.428 178.245 175.800 0.028 0.000 1.122 305 F CA 1.599 59.611 58.000 0.020 0.000 1.201 305 F CB -0.445 38.573 39.000 0.030 0.000 0.978 305 F HN -0.122 nan 8.300 nan 0.000 0.472 306 Q N 0.372 120.154 119.800 -0.031 0.000 2.112 306 Q HA -0.244 4.095 4.340 -0.001 0.000 0.206 306 Q C 2.465 178.338 176.000 -0.212 0.000 0.987 306 Q CA 1.777 57.485 55.803 -0.157 0.000 0.858 306 Q CB -0.692 28.008 28.738 -0.062 0.000 0.905 306 Q HN 0.586 nan 8.270 nan 0.000 0.420 307 A N 1.376 124.092 122.820 -0.173 0.000 1.865 307 A HA -0.249 4.071 4.320 -0.001 0.000 0.217 307 A C 2.010 179.539 177.584 -0.091 0.000 1.191 307 A CA 1.549 53.501 52.037 -0.143 0.000 0.623 307 A CB -0.503 18.448 19.000 -0.083 0.000 0.826 307 A HN 0.234 nan 8.150 nan 0.000 0.444 308 E N -0.584 119.547 120.200 -0.114 0.000 2.085 308 E HA -0.228 4.121 4.350 -0.001 0.000 0.194 308 E C 2.188 178.701 176.600 -0.145 0.000 0.994 308 E CA 1.382 57.715 56.400 -0.112 0.000 0.801 308 E CB -0.359 29.274 29.700 -0.112 0.000 0.743 308 E HN 0.652 nan 8.360 nan 0.000 0.453 309 R N -0.203 120.133 120.500 -0.274 0.000 2.082 309 R HA -0.183 4.157 4.340 -0.001 0.000 0.234 309 R C 2.380 178.645 176.300 -0.059 0.000 1.136 309 R CA 1.835 57.789 56.100 -0.242 0.000 0.935 309 R CB -0.292 29.769 30.300 -0.397 0.000 0.842 309 R HN 0.210 nan 8.270 nan 0.000 0.430 310 H N -0.059 118.913 119.070 -0.163 0.000 2.289 310 H HA -0.122 4.433 4.556 -0.000 0.000 0.296 310 H C 1.922 177.203 175.328 -0.079 0.000 1.091 310 H CA 1.904 57.894 56.048 -0.098 0.000 1.274 310 H CB -0.640 29.076 29.762 -0.075 0.000 1.364 310 H HN 0.465 nan 8.280 nan 0.000 0.490 311 A N 0.742 123.598 122.820 0.060 0.000 1.917 311 A HA -0.287 4.032 4.320 -0.001 0.000 0.219 311 A C 2.388 179.965 177.584 -0.011 0.000 1.182 311 A CA 2.174 54.218 52.037 0.011 0.000 0.633 311 A CB -0.643 18.352 19.000 -0.008 0.000 0.819 311 A HN 0.447 nan 8.150 nan 0.000 0.448 312 R N -0.215 120.268 120.500 -0.029 0.000 2.073 312 R HA -0.116 4.223 4.340 -0.001 0.000 0.229 312 R C 1.976 178.253 176.300 -0.039 0.000 1.120 312 R CA 1.503 57.582 56.100 -0.035 0.000 0.967 312 R CB -0.342 29.929 30.300 -0.048 0.000 0.862 312 R HN 0.663 nan 8.270 nan 0.000 0.436 313 E N 0.384 120.549 120.200 -0.058 0.000 2.171 313 E HA -0.222 4.127 4.350 -0.001 0.000 0.197 313 E C 1.881 178.447 176.600 -0.055 0.000 0.997 313 E CA 1.364 57.721 56.400 -0.072 0.000 0.810 313 E CB 0.050 29.672 29.700 -0.130 0.000 0.738 313 E HN 0.385 nan 8.360 nan 0.000 0.467 314 K N 0.231 120.606 120.400 -0.042 0.000 2.186 314 K HA -0.044 4.276 4.320 -0.001 0.000 0.202 314 K C 2.027 178.615 176.600 -0.020 0.000 1.052 314 K CA 0.249 56.516 56.287 -0.033 0.000 0.965 314 K CB -0.003 32.483 32.500 -0.023 0.000 0.746 314 K HN 0.017 nan 8.250 nan 0.000 0.457 315 L N 1.020 122.233 121.223 -0.015 0.000 2.362 315 L HA -0.106 4.233 4.340 -0.001 0.000 0.219 315 L C 1.675 178.544 176.870 -0.002 0.000 1.134 315 L CA 1.097 55.934 54.840 -0.006 0.000 0.807 315 L CB 0.073 42.128 42.059 -0.007 0.000 0.927 315 L HN -0.118 nan 8.230 nan 0.000 0.447 316 V N -1.058 118.850 119.914 -0.010 0.000 2.535 316 V HA -0.139 3.981 4.120 -0.001 0.000 0.246 316 V C 2.135 178.232 176.094 0.005 0.000 1.045 316 V CA 1.460 63.757 62.300 -0.005 0.000 1.058 316 V CB -0.397 31.417 31.823 -0.016 0.000 0.689 316 V HN 0.441 nan 8.190 nan 0.000 0.461 317 E N -0.132 120.066 120.200 -0.003 0.000 2.371 317 E HA -0.054 4.296 4.350 -0.001 0.000 0.194 317 E C 1.809 178.426 176.600 0.028 0.000 1.012 317 E CA 0.398 56.799 56.400 0.002 0.000 0.860 317 E CB 0.068 29.750 29.700 -0.030 0.000 0.811 317 E HN 0.524 nan 8.360 nan 0.000 0.502 318 K N 0.396 120.814 120.400 0.032 0.000 2.367 318 K HA 0.061 4.380 4.320 -0.001 0.000 0.194 318 K C 1.822 178.485 176.600 0.105 0.000 1.027 318 K CA 0.147 56.478 56.287 0.073 0.000 1.075 318 K CB 0.415 32.937 32.500 0.037 0.000 0.845 318 K HN -0.141 nan 8.250 nan 0.000 0.529 319 K N 1.575 122.015 120.400 0.067 0.000 2.352 319 K HA 0.011 4.331 4.320 -0.001 0.000 0.194 319 K C 0.666 177.295 176.600 0.048 0.000 1.038 319 K CA 0.804 57.119 56.287 0.048 0.000 1.023 319 K CB 0.590 33.104 32.500 0.023 0.000 0.840 319 K HN 0.100 nan 8.250 nan 0.000 0.519 320 E N -0.807 119.434 120.200 0.068 0.000 2.474 320 E HA -0.057 4.293 4.350 -0.001 0.000 0.195 320 E C 0.730 177.391 176.600 0.102 0.000 1.039 320 E CA 0.051 56.487 56.400 0.061 0.000 0.881 320 E CB 0.194 29.924 29.700 0.049 0.000 0.970 320 E HN 0.213 nan 8.360 nan 0.000 0.486 321 Y N 0.267 120.560 120.300 -0.011 0.000 2.507 321 Y HA 0.122 4.672 4.550 -0.001 0.000 0.263 321 Y C 1.693 177.587 175.900 -0.010 0.000 1.093 321 Y CA 0.155 58.250 58.100 -0.009 0.000 1.285 321 Y CB 0.396 38.850 38.460 -0.009 0.000 1.115 321 Y HN 0.020 nan 8.280 nan 0.000 0.533 322 L N 0.324 121.543 121.223 -0.007 0.000 2.375 322 L HA 0.089 4.429 4.340 -0.001 0.000 0.215 322 L C 2.060 178.875 176.870 -0.090 0.000 1.108 322 L CA 1.505 56.299 54.840 -0.077 0.000 0.830 322 L CB -0.460 41.601 42.059 0.003 0.000 0.959 322 L HN 0.321 nan 8.230 nan 0.000 0.457 323 Q N -0.837 118.929 119.800 -0.057 0.000 2.297 323 Q HA -0.141 4.198 4.340 -0.001 0.000 0.203 323 Q C 1.967 177.927 176.000 -0.066 0.000 0.931 323 Q CA 0.900 56.672 55.803 -0.051 0.000 0.885 323 Q CB 0.137 28.861 28.738 -0.023 0.000 0.991 323 Q HN 0.652 nan 8.270 nan 0.000 0.498 324 E N 0.029 120.184 120.200 -0.076 0.000 2.285 324 E HA -0.198 4.151 4.350 -0.001 0.000 0.194 324 E C 1.815 178.342 176.600 -0.122 0.000 0.997 324 E CA 0.599 56.955 56.400 -0.074 0.000 0.845 324 E CB 0.198 29.872 29.700 -0.042 0.000 0.782 324 E HN 0.346 nan 8.360 nan 0.000 0.491 325 Q N -0.021 119.656 119.800 -0.205 0.000 2.269 325 Q HA -0.065 4.275 4.340 -0.001 0.000 0.201 325 Q C 2.038 177.955 176.000 -0.138 0.000 0.946 325 Q CA 0.319 55.987 55.803 -0.224 0.000 0.877 325 Q CB 0.143 28.655 28.738 -0.376 0.000 0.963 325 Q HN 0.301 nan 8.270 nan 0.000 0.472 326 L N 1.134 122.286 121.223 -0.118 0.000 2.291 326 L HA -0.072 4.267 4.340 -0.001 0.000 0.214 326 L C 1.454 178.283 176.870 -0.068 0.000 1.120 326 L CA 1.568 56.355 54.840 -0.089 0.000 0.799 326 L CB -0.051 41.960 42.059 -0.079 0.000 0.925 326 L HN 0.194 nan 8.230 nan 0.000 0.446 327 E N -0.962 119.201 120.200 -0.061 0.000 2.204 327 E HA -0.212 4.138 4.350 -0.001 0.000 0.194 327 E C 1.716 178.299 176.600 -0.027 0.000 0.989 327 E CA 0.983 57.360 56.400 -0.038 0.000 0.824 327 E CB -0.069 29.611 29.700 -0.033 0.000 0.756 327 E HN 0.657 nan 8.360 nan 0.000 0.477 328 Q N -0.005 119.772 119.800 -0.038 0.000 2.360 328 Q HA 0.040 4.380 4.340 -0.001 0.000 0.202 328 Q C 1.543 177.538 176.000 -0.008 0.000 0.915 328 Q CA -0.022 55.769 55.803 -0.021 0.000 0.943 328 Q CB 0.415 29.133 28.738 -0.033 0.000 1.064 328 Q HN 0.133 nan 8.270 nan 0.000 0.511 329 L N -0.275 120.934 121.223 -0.024 0.000 2.513 329 L HA 0.034 4.373 4.340 -0.001 0.000 0.222 329 L C 1.654 178.528 176.870 0.007 0.000 1.096 329 L CA 1.361 56.190 54.840 -0.019 0.000 0.857 329 L CB 0.311 42.330 42.059 -0.067 0.000 1.026 329 L HN 0.042 nan 8.230 nan 0.000 0.469 330 Q N -1.103 118.701 119.800 0.007 0.000 2.226 330 Q HA 0.008 4.347 4.340 -0.001 0.000 0.199 330 Q C 2.079 178.164 176.000 0.141 0.000 0.945 330 Q CA 0.594 56.430 55.803 0.056 0.000 0.861 330 Q CB 0.154 28.896 28.738 0.007 0.000 0.953 330 Q HN 0.415 nan 8.270 nan 0.000 0.490 331 R N 1.373 121.919 120.500 0.076 0.000 2.096 331 R HA -0.176 4.164 4.340 -0.001 0.000 0.229 331 R C 2.095 178.443 176.300 0.081 0.000 1.134 331 R CA 1.856 57.994 56.100 0.064 0.000 0.917 331 R CB -0.294 30.025 30.300 0.031 0.000 0.832 331 R HN 0.266 nan 8.270 nan 0.000 0.430 332 E N 0.040 120.284 120.200 0.074 0.000 2.171 332 E HA -0.243 4.107 4.350 -0.001 0.000 0.197 332 E C 1.722 178.386 176.600 0.106 0.000 0.997 332 E CA 1.162 57.603 56.400 0.069 0.000 0.810 332 E CB -0.279 29.456 29.700 0.059 0.000 0.738 332 E HN 0.199 nan 8.360 nan 0.000 0.467 333 F N 2.589 122.531 119.950 -0.013 0.000 2.008 333 F HA -0.224 4.303 4.527 -0.000 0.000 0.297 333 F C 1.125 176.919 175.800 -0.009 0.000 1.156 333 F CA 1.319 59.312 58.000 -0.011 0.000 1.191 333 F CB -0.472 38.520 39.000 -0.012 0.000 0.955 333 F HN -0.106 nan 8.300 nan 0.000 0.497 334 N N 0.000 118.676 118.700 -0.040 0.000 1.763 334 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 334 N CA 0.000 52.954 53.050 -0.160 0.000 0.885 334 N CB 0.000 38.487 38.487 0.001 0.000 1.341 334 N HN 0.000 nan 8.380 nan 0.000 0.667