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 3klt_1_B DATA FIRST_RESID 264 DATA SEQUENCE DLTAALRDVR QQYESVAAKN LQEAEEWYKS KFADLSEAAN RNNDALRQAK DATA SEQUENCE QESTEYRRQV QSLTCEVDAL K 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 264 D HA 0.000 nan 4.640 nan 0.000 0.000 264 D C 0.000 176.300 176.300 -0.000 0.000 0.000 264 D CA 0.000 54.000 54.000 0.000 0.000 0.000 264 D CB 0.000 40.800 40.800 0.001 0.000 0.000 265 L N 0.701 121.924 121.223 -0.001 0.000 1.943 265 L HA -0.168 4.171 4.340 -0.000 0.000 0.215 265 L C 2.729 179.598 176.870 -0.002 0.000 1.074 265 L CA 2.613 57.452 54.840 -0.002 0.000 0.759 265 L CB -1.276 40.781 42.059 -0.003 0.000 0.888 265 L HN 0.296 nan 8.230 nan 0.000 0.433 266 T N -1.968 112.584 114.554 -0.002 0.000 2.822 266 T HA -0.217 4.133 4.350 -0.000 0.000 0.270 266 T C 1.779 176.479 174.700 -0.000 0.000 1.064 266 T CA 1.190 63.289 62.100 -0.002 0.000 1.131 266 T CB -0.457 68.410 68.868 -0.002 0.000 0.858 266 T HN 0.397 nan 8.240 nan 0.000 0.483 267 A N 1.954 124.774 122.820 0.001 0.000 1.854 267 A HA 0.490 4.810 4.320 -0.000 0.000 0.214 267 A C 2.886 180.472 177.584 0.004 0.000 1.192 267 A CA 1.534 53.572 52.037 0.003 0.000 0.611 267 A CB -1.443 17.559 19.000 0.003 0.000 0.832 267 A HN 0.728 nan 8.150 nan 0.000 0.442 268 A N -0.430 122.392 122.820 0.002 0.000 1.978 268 A HA -0.080 4.239 4.320 -0.000 0.000 0.220 268 A C 2.183 179.769 177.584 0.003 0.000 1.170 268 A CA 1.576 53.615 52.037 0.003 0.000 0.636 268 A CB -0.577 18.424 19.000 0.001 0.000 0.810 268 A HN 0.478 nan 8.150 nan 0.000 0.448 269 L N -1.461 119.762 121.223 -0.000 0.000 2.044 269 L HA -0.128 4.212 4.340 -0.000 0.000 0.205 269 L C 2.791 179.662 176.870 0.001 0.000 1.075 269 L CA 1.657 56.495 54.840 -0.004 0.000 0.747 269 L CB -0.353 41.700 42.059 -0.009 0.000 0.903 269 L HN 0.487 nan 8.230 nan 0.000 0.435 270 R N 0.151 120.653 120.500 0.004 0.000 2.081 270 R HA -0.231 4.109 4.340 -0.000 0.000 0.235 270 R C 2.027 178.337 176.300 0.017 0.000 1.131 270 R CA 1.989 58.095 56.100 0.009 0.000 0.960 270 R CB -0.277 30.027 30.300 0.008 0.000 0.856 270 R HN 0.265 nan 8.270 nan 0.000 0.436 271 D N -0.320 120.090 120.400 0.015 0.000 2.104 271 D HA -0.137 4.502 4.640 -0.000 0.000 0.194 271 D C 1.776 178.094 176.300 0.030 0.000 0.994 271 D CA 1.507 55.519 54.000 0.020 0.000 0.830 271 D CB 0.000 40.809 40.800 0.015 0.000 0.959 271 D HN 0.147 nan 8.370 nan 0.000 0.452 272 V N 0.438 120.369 119.914 0.028 0.000 2.427 272 V HA -0.135 3.985 4.120 -0.000 0.000 0.248 272 V C 2.694 178.830 176.094 0.069 0.000 1.051 272 V CA 1.592 63.916 62.300 0.041 0.000 1.048 272 V CB -0.557 31.279 31.823 0.022 0.000 0.666 272 V HN 0.221 nan 8.190 nan 0.000 0.456 273 R N -0.292 120.237 120.500 0.049 0.000 2.092 273 R HA -0.164 4.176 4.340 -0.000 0.000 0.231 273 R C 2.365 178.737 176.300 0.119 0.000 1.119 273 R CA 1.550 57.691 56.100 0.068 0.000 0.970 273 R CB -0.067 30.249 30.300 0.027 0.000 0.864 273 R HN 0.605 nan 8.270 nan 0.000 0.440 274 Q N -0.245 119.601 119.800 0.077 0.000 2.083 274 Q HA -0.156 4.184 4.340 -0.000 0.000 0.198 274 Q C 2.177 178.216 176.000 0.064 0.000 0.969 274 Q CA 1.356 57.197 55.803 0.064 0.000 0.838 274 Q CB 0.050 28.810 28.738 0.038 0.000 0.900 274 Q HN 0.451 nan 8.270 nan 0.000 0.436 275 Q N -0.302 119.538 119.800 0.067 0.000 2.084 275 Q HA -0.225 4.115 4.340 -0.000 0.000 0.202 275 Q C 1.844 177.884 176.000 0.067 0.000 0.978 275 Q CA 1.616 57.451 55.803 0.054 0.000 0.844 275 Q CB -0.272 28.497 28.738 0.052 0.000 0.898 275 Q HN 0.416 nan 8.270 nan 0.000 0.426 276 Y N 1.849 122.148 120.300 -0.002 0.000 2.089 276 Y HA -0.251 4.299 4.550 -0.000 0.000 0.282 276 Y C 1.916 177.816 175.900 -0.001 0.000 1.139 276 Y CA 1.952 60.051 58.100 -0.002 0.000 1.123 276 Y CB -0.059 38.400 38.460 -0.002 0.000 0.980 276 Y HN 0.060 nan 8.280 nan 0.000 0.493 277 E N -0.569 119.686 120.200 0.091 0.000 2.118 277 E HA -0.241 4.109 4.350 -0.000 0.000 0.195 277 E C 2.412 178.959 176.600 -0.088 0.000 0.992 277 E CA 1.388 57.782 56.400 -0.009 0.000 0.804 277 E CB -0.300 29.456 29.700 0.092 0.000 0.741 277 E HN 0.444 nan 8.360 nan 0.000 0.458 278 S N 0.086 115.754 115.700 -0.054 0.000 2.345 278 S HA -0.124 4.346 4.470 -0.000 0.000 0.220 278 S C 2.127 176.673 174.600 -0.090 0.000 1.031 278 S CA 1.122 59.291 58.200 -0.052 0.000 0.996 278 S CB -0.147 63.040 63.200 -0.023 0.000 0.882 278 S HN 0.099 nan 8.310 nan 0.000 0.445 279 V N 2.444 122.286 119.914 -0.120 0.000 2.358 279 V HA -0.077 4.043 4.120 -0.000 0.000 0.246 279 V C 2.957 178.934 176.094 -0.196 0.000 1.047 279 V CA 1.651 63.871 62.300 -0.134 0.000 1.035 279 V CB -1.457 30.296 31.823 -0.117 0.000 0.658 279 V HN 0.625 nan 8.190 nan 0.000 0.452 280 A N 0.100 122.713 122.820 -0.346 0.000 1.940 280 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 280 A C 2.421 179.898 177.584 -0.177 0.000 1.176 280 A CA 2.214 54.037 52.037 -0.356 0.000 0.631 280 A CB -0.714 17.928 19.000 -0.596 0.000 0.814 280 A HN 0.571 nan 8.150 nan 0.000 0.446 281 A N 0.021 122.760 122.820 -0.135 0.000 1.845 281 A HA -0.161 4.159 4.320 -0.000 0.000 0.215 281 A C 2.094 179.647 177.584 -0.053 0.000 1.195 281 A CA 1.805 53.799 52.037 -0.072 0.000 0.616 281 A CB -0.524 18.445 19.000 -0.052 0.000 0.832 281 A HN 0.528 nan 8.150 nan 0.000 0.443 282 K N -0.053 120.314 120.400 -0.055 0.000 2.103 282 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 282 K C 1.761 178.339 176.600 -0.037 0.000 1.048 282 K CA 1.649 57.913 56.287 -0.038 0.000 0.930 282 K CB -0.363 32.115 32.500 -0.038 0.000 0.716 282 K HN 0.605 nan 8.250 nan 0.000 0.444 283 N N 0.609 119.275 118.700 -0.058 0.000 2.223 283 N HA -0.148 4.592 4.740 -0.000 0.000 0.185 283 N C 1.650 177.147 175.510 -0.022 0.000 1.016 283 N CA 0.440 53.459 53.050 -0.052 0.000 0.863 283 N CB 0.007 38.449 38.487 -0.075 0.000 0.983 283 N HN 0.034 nan 8.380 nan 0.000 0.429 284 L N 0.901 122.112 121.223 -0.021 0.000 2.179 284 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 284 L C 1.707 178.595 176.870 0.031 0.000 1.096 284 L CA 1.488 56.332 54.840 0.007 0.000 0.779 284 L CB -0.138 41.917 42.059 -0.007 0.000 0.922 284 L HN 0.051 nan 8.230 nan 0.000 0.443 285 Q N -0.394 119.417 119.800 0.019 0.000 2.354 285 Q HA -0.024 4.316 4.340 -0.000 0.000 0.203 285 Q C 1.945 177.973 176.000 0.048 0.000 0.933 285 Q CA 0.878 56.700 55.803 0.031 0.000 0.901 285 Q CB 0.021 28.768 28.738 0.016 0.000 1.007 285 Q HN 0.634 nan 8.270 nan 0.000 0.495 286 E N 0.667 120.889 120.200 0.037 0.000 2.170 286 E HA 0.025 4.375 4.350 -0.000 0.000 0.191 286 E C 1.782 178.433 176.600 0.084 0.000 0.981 286 E CA 0.656 57.084 56.400 0.046 0.000 0.830 286 E CB 0.120 29.822 29.700 0.003 0.000 0.775 286 E HN 0.282 nan 8.360 nan 0.000 0.470 287 A N 1.560 124.433 122.820 0.088 0.000 1.872 287 A HA -0.187 4.133 4.320 -0.000 0.000 0.214 287 A C 1.923 179.698 177.584 0.319 0.000 1.187 287 A CA 1.128 53.270 52.037 0.174 0.000 0.614 287 A CB -0.303 18.816 19.000 0.198 0.000 0.826 287 A HN 0.101 nan 8.150 nan 0.000 0.442 288 E N -0.108 120.225 120.200 0.221 0.000 2.085 288 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 288 E C 2.003 178.715 176.600 0.187 0.000 0.994 288 E CA 1.482 58.001 56.400 0.197 0.000 0.801 288 E CB -0.173 29.590 29.700 0.104 0.000 0.743 288 E HN 0.747 nan 8.360 nan 0.000 0.453 289 E N 0.101 120.394 120.200 0.154 0.000 2.015 289 E HA -0.205 4.145 4.350 -0.000 0.000 0.191 289 E C 1.762 178.451 176.600 0.148 0.000 0.991 289 E CA 1.057 57.532 56.400 0.125 0.000 0.802 289 E CB -0.305 29.455 29.700 0.101 0.000 0.759 289 E HN 0.298 nan 8.360 nan 0.000 0.447 290 W N 0.902 122.184 121.300 -0.029 0.000 2.302 290 W HA -0.310 4.350 4.660 -0.000 0.000 0.320 290 W C 1.992 178.457 176.519 -0.092 0.000 1.241 290 W CA 1.959 59.237 57.345 -0.112 0.000 1.264 290 W CB -0.543 28.771 29.460 -0.244 0.000 1.154 290 W HN 0.109 nan 8.180 nan 0.000 0.483 291 Y N 0.424 120.902 120.300 0.297 0.000 2.181 291 Y HA -0.243 4.307 4.550 -0.000 0.000 0.288 291 Y C 2.630 178.550 175.900 0.033 0.000 1.146 291 Y CA 2.276 60.460 58.100 0.140 0.000 1.164 291 Y CB -1.270 37.313 38.460 0.205 0.000 0.982 291 Y HN -0.019 nan 8.280 nan 0.000 0.515 292 K N 0.208 120.727 120.400 0.198 0.000 2.103 292 K HA -0.216 4.104 4.320 -0.000 0.000 0.207 292 K C 2.344 179.010 176.600 0.109 0.000 1.048 292 K CA 1.790 58.154 56.287 0.129 0.000 0.930 292 K CB -0.222 32.330 32.500 0.088 0.000 0.716 292 K HN 0.420 nan 8.250 nan 0.000 0.444 293 S N 0.170 115.872 115.700 0.003 0.000 2.377 293 S HA -0.035 4.434 4.470 -0.000 0.000 0.223 293 S C 1.755 176.279 174.600 -0.126 0.000 1.030 293 S CA 0.438 58.600 58.200 -0.063 0.000 0.970 293 S CB -0.083 63.045 63.200 -0.119 0.000 0.830 293 S HN 0.154 nan 8.310 nan 0.000 0.473 294 K N 1.164 121.406 120.400 -0.263 0.000 2.097 294 K HA 0.034 4.354 4.320 -0.000 0.000 0.206 294 K C 1.714 178.260 176.600 -0.091 0.000 1.049 294 K CA 1.206 57.309 56.287 -0.307 0.000 0.933 294 K CB -1.106 31.027 32.500 -0.611 0.000 0.717 294 K HN 0.577 nan 8.250 nan 0.000 0.442 295 F N 1.661 121.552 119.950 -0.098 0.000 2.075 295 F HA -0.221 4.306 4.527 -0.000 0.000 0.297 295 F C 2.172 177.944 175.800 -0.047 0.000 1.113 295 F CA 1.701 59.678 58.000 -0.039 0.000 1.218 295 F CB -0.365 38.636 39.000 0.001 0.000 0.984 295 F HN 0.031 nan 8.300 nan 0.000 0.472 296 A N 0.450 123.293 122.820 0.038 0.000 1.873 296 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 296 A C 1.998 179.484 177.584 -0.165 0.000 1.193 296 A CA 2.265 54.262 52.037 -0.066 0.000 0.629 296 A CB -1.316 17.700 19.000 0.026 0.000 0.826 296 A HN 0.503 nan 8.150 nan 0.000 0.447 297 D N 0.002 120.322 120.400 -0.135 0.000 2.126 297 D HA -0.178 4.462 4.640 -0.000 0.000 0.190 297 D C 1.928 178.131 176.300 -0.162 0.000 1.001 297 D CA 1.477 55.397 54.000 -0.134 0.000 0.841 297 D CB -0.488 40.232 40.800 -0.133 0.000 0.949 297 D HN 0.475 nan 8.370 nan 0.000 0.446 298 L N 0.487 121.588 121.223 -0.204 0.000 2.083 298 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 298 L C 2.528 179.238 176.870 -0.266 0.000 1.083 298 L CA 0.891 55.604 54.840 -0.212 0.000 0.752 298 L CB -0.356 41.579 42.059 -0.208 0.000 0.899 298 L HN -0.042 nan 8.230 nan 0.000 0.433 299 S N -0.327 115.128 115.700 -0.408 0.000 2.368 299 S HA -0.187 4.283 4.470 -0.000 0.000 0.225 299 S C 1.793 176.275 174.600 -0.196 0.000 1.030 299 S CA 1.294 59.273 58.200 -0.368 0.000 0.999 299 S CB -0.185 62.726 63.200 -0.482 0.000 0.844 299 S HN 0.473 nan 8.310 nan 0.000 0.459 300 E N 1.469 121.572 120.200 -0.160 0.000 2.058 300 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 300 E C 2.379 178.927 176.600 -0.087 0.000 0.997 300 E CA 1.187 57.526 56.400 -0.101 0.000 0.801 300 E CB -0.292 29.357 29.700 -0.084 0.000 0.746 300 E HN 0.523 nan 8.360 nan 0.000 0.450 301 A N 1.379 124.142 122.820 -0.094 0.000 1.930 301 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 301 A C 2.355 179.897 177.584 -0.069 0.000 1.175 301 A CA 1.540 53.533 52.037 -0.073 0.000 0.627 301 A CB -0.479 18.478 19.000 -0.072 0.000 0.815 301 A HN 0.283 nan 8.150 nan 0.000 0.443 302 A N -0.206 122.562 122.820 -0.087 0.000 2.014 302 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 302 A C 1.896 179.444 177.584 -0.061 0.000 1.163 302 A CA 1.445 53.437 52.037 -0.074 0.000 0.652 302 A CB -0.419 18.525 19.000 -0.093 0.000 0.808 302 A HN 0.518 nan 8.150 nan 0.000 0.449 303 N N 0.135 118.795 118.700 -0.066 0.000 2.148 303 N HA -0.076 4.664 4.740 -0.000 0.000 0.186 303 N C 1.854 177.341 175.510 -0.039 0.000 1.031 303 N CA 1.264 54.284 53.050 -0.050 0.000 0.848 303 N CB -0.441 38.015 38.487 -0.052 0.000 1.005 303 N HN 0.483 nan 8.380 nan 0.000 0.427 304 R N 1.036 121.511 120.500 -0.040 0.000 2.094 304 R HA -0.098 4.241 4.340 -0.000 0.000 0.239 304 R C 1.996 178.279 176.300 -0.028 0.000 1.137 304 R CA 1.303 57.383 56.100 -0.032 0.000 0.943 304 R CB -0.494 29.786 30.300 -0.033 0.000 0.850 304 R HN 0.400 nan 8.270 nan 0.000 0.433 305 N N 0.817 119.499 118.700 -0.030 0.000 2.069 305 N HA -0.224 4.516 4.740 -0.000 0.000 0.191 305 N C 1.674 177.171 175.510 -0.022 0.000 1.031 305 N CA 1.607 54.642 53.050 -0.025 0.000 0.852 305 N CB -0.142 38.329 38.487 -0.027 0.000 1.018 305 N HN 0.142 nan 8.380 nan 0.000 0.423 306 N N 1.275 119.960 118.700 -0.025 0.000 2.061 306 N HA -0.182 4.558 4.740 -0.000 0.000 0.193 306 N C 1.118 176.617 175.510 -0.019 0.000 1.030 306 N CA 1.921 54.959 53.050 -0.021 0.000 0.856 306 N CB -0.365 38.108 38.487 -0.023 0.000 1.023 306 N HN 0.193 nan 8.380 nan 0.000 0.424 307 D N -0.128 120.260 120.400 -0.020 0.000 2.104 307 D HA -0.115 4.525 4.640 -0.000 0.000 0.194 307 D C 1.815 178.105 176.300 -0.017 0.000 0.994 307 D CA 1.480 55.469 54.000 -0.018 0.000 0.830 307 D CB -0.769 40.020 40.800 -0.019 0.000 0.959 307 D HN 0.453 nan 8.370 nan 0.000 0.452 308 A N 0.384 123.195 122.820 -0.016 0.000 1.986 308 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 308 A C 2.135 179.712 177.584 -0.011 0.000 1.171 308 A CA 1.064 53.094 52.037 -0.013 0.000 0.640 308 A CB -0.575 18.418 19.000 -0.012 0.000 0.811 308 A HN 0.243 nan 8.150 nan 0.000 0.451 309 L N -0.531 120.684 121.223 -0.012 0.000 2.023 309 L HA -0.027 4.313 4.340 -0.000 0.000 0.205 309 L C 2.485 179.347 176.870 -0.013 0.000 1.073 309 L CA 1.718 56.551 54.840 -0.010 0.000 0.745 309 L CB -0.530 41.523 42.059 -0.010 0.000 0.900 309 L HN 0.310 nan 8.230 nan 0.000 0.435 310 R N -0.864 119.627 120.500 -0.016 0.000 2.091 310 R HA -0.193 4.147 4.340 -0.000 0.000 0.238 310 R C 2.247 178.533 176.300 -0.024 0.000 1.136 310 R CA 1.430 57.519 56.100 -0.019 0.000 0.959 310 R CB -0.552 29.737 30.300 -0.018 0.000 0.856 310 R HN 0.490 nan 8.270 nan 0.000 0.437 311 Q N 0.744 120.530 119.800 -0.023 0.000 2.124 311 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 311 Q C 1.823 177.804 176.000 -0.032 0.000 0.977 311 Q CA 1.920 57.706 55.803 -0.028 0.000 0.850 311 Q CB 0.018 28.743 28.738 -0.021 0.000 0.901 311 Q HN 0.350 nan 8.270 nan 0.000 0.429 312 A N 0.676 123.484 122.820 -0.020 0.000 1.930 312 A HA -0.095 4.225 4.320 -0.000 0.000 0.215 312 A C 2.093 179.665 177.584 -0.020 0.000 1.176 312 A CA 1.103 53.133 52.037 -0.013 0.000 0.632 312 A CB -0.204 18.797 19.000 0.001 0.000 0.819 312 A HN 0.299 nan 8.150 nan 0.000 0.445 313 K N -0.332 120.055 120.400 -0.022 0.000 2.025 313 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 313 K C 2.232 178.806 176.600 -0.043 0.000 1.049 313 K CA 1.632 57.906 56.287 -0.023 0.000 0.933 313 K CB -0.205 32.284 32.500 -0.018 0.000 0.714 313 K HN 0.574 nan 8.250 nan 0.000 0.438 314 Q N 0.394 120.161 119.800 -0.055 0.000 2.226 314 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 314 Q C 1.930 177.849 176.000 -0.135 0.000 0.975 314 Q CA 1.181 56.938 55.803 -0.077 0.000 0.866 314 Q CB 0.069 28.767 28.738 -0.067 0.000 0.915 314 Q HN 0.361 nan 8.270 nan 0.000 0.440 315 E N 0.049 120.158 120.200 -0.150 0.000 2.046 315 E HA -0.118 4.232 4.350 -0.000 0.000 0.190 315 E C 1.895 178.286 176.600 -0.348 0.000 0.982 315 E CA 1.016 57.242 56.400 -0.290 0.000 0.800 315 E CB 0.190 29.788 29.700 -0.170 0.000 0.756 315 E HN 0.137 nan 8.360 nan 0.000 0.449 316 S N -0.126 115.512 115.700 -0.102 0.000 2.356 316 S HA -0.135 4.335 4.470 -0.000 0.000 0.223 316 S C 2.022 176.616 174.600 -0.009 0.000 1.032 316 S CA 1.572 59.783 58.200 0.019 0.000 1.005 316 S CB -0.370 62.856 63.200 0.043 0.000 0.867 316 S HN 0.332 nan 8.310 nan 0.000 0.449 317 T N 1.642 116.167 114.554 -0.048 0.000 2.833 317 T HA -0.113 4.237 4.350 -0.000 0.000 0.269 317 T C 1.796 176.460 174.700 -0.059 0.000 1.054 317 T CA 1.276 63.354 62.100 -0.036 0.000 1.135 317 T CB -0.244 68.602 68.868 -0.037 0.000 0.869 317 T HN 0.551 nan 8.240 nan 0.000 0.466 318 E N 0.086 120.197 120.200 -0.149 0.000 2.051 318 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 318 E C 1.774 178.314 176.600 -0.099 0.000 0.991 318 E CA 1.262 57.552 56.400 -0.184 0.000 0.799 318 E CB -0.250 29.244 29.700 -0.342 0.000 0.748 318 E HN 0.712 nan 8.360 nan 0.000 0.449 319 Y N 0.206 120.505 120.300 -0.002 0.000 2.200 319 Y HA -0.111 4.439 4.550 -0.000 0.000 0.290 319 Y C 2.766 178.665 175.900 -0.001 0.000 1.137 319 Y CA 0.896 58.995 58.100 -0.002 0.000 1.163 319 Y CB -0.075 38.384 38.460 -0.002 0.000 0.988 319 Y HN -0.016 nan 8.280 nan 0.000 0.518 320 R N 0.332 120.917 120.500 0.143 0.000 2.105 320 R HA -0.191 4.148 4.340 -0.000 0.000 0.239 320 R C 2.278 178.611 176.300 0.055 0.000 1.135 320 R CA 1.564 57.712 56.100 0.080 0.000 0.967 320 R CB -0.283 30.047 30.300 0.050 0.000 0.861 320 R HN 0.385 nan 8.270 nan 0.000 0.442 321 R N 0.481 121.006 120.500 0.042 0.000 2.096 321 R HA -0.207 4.133 4.340 -0.000 0.000 0.240 321 R C 2.412 178.735 176.300 0.039 0.000 1.139 321 R CA 1.908 58.025 56.100 0.028 0.000 0.952 321 R CB -0.309 29.999 30.300 0.013 0.000 0.854 321 R HN 0.398 nan 8.270 nan 0.000 0.436 322 Q N 0.157 119.995 119.800 0.063 0.000 2.030 322 Q HA -0.141 4.199 4.340 -0.000 0.000 0.204 322 Q C 2.251 178.279 176.000 0.047 0.000 0.986 322 Q CA 1.739 57.580 55.803 0.063 0.000 0.843 322 Q CB -0.263 28.535 28.738 0.100 0.000 0.904 322 Q HN 0.165 nan 8.270 nan 0.000 0.420 323 V N 1.494 121.440 119.914 0.053 0.000 2.453 323 V HA -0.318 3.802 4.120 -0.000 0.000 0.252 323 V C 2.150 178.259 176.094 0.024 0.000 1.068 323 V CA 1.956 64.276 62.300 0.033 0.000 1.070 323 V CB -0.667 31.178 31.823 0.036 0.000 0.664 323 V HN 0.385 nan 8.190 nan 0.000 0.461 324 Q N 0.231 120.047 119.800 0.026 0.000 1.994 324 Q HA -0.138 4.202 4.340 -0.000 0.000 0.198 324 Q C 2.566 178.575 176.000 0.015 0.000 0.976 324 Q CA 1.945 57.759 55.803 0.018 0.000 0.828 324 Q CB -0.320 28.428 28.738 0.017 0.000 0.894 324 Q HN 0.795 nan 8.270 nan 0.000 0.432 325 S N 0.614 116.324 115.700 0.016 0.000 2.406 325 S HA -0.093 4.376 4.470 -0.000 0.000 0.228 325 S C 1.921 176.529 174.600 0.012 0.000 1.020 325 S CA 0.541 58.749 58.200 0.013 0.000 0.965 325 S CB -0.259 62.950 63.200 0.014 0.000 0.798 325 S HN 0.206 nan 8.310 nan 0.000 0.488 326 L N 2.236 123.468 121.223 0.015 0.000 2.201 326 L HA 0.054 4.394 4.340 -0.000 0.000 0.212 326 L C 2.367 179.242 176.870 0.008 0.000 1.105 326 L CA 1.729 56.576 54.840 0.012 0.000 0.775 326 L CB -1.327 40.740 42.059 0.013 0.000 0.913 326 L HN 0.330 nan 8.230 nan 0.000 0.440 327 T N -2.056 112.503 114.554 0.008 0.000 2.896 327 T HA -0.147 4.203 4.350 -0.000 0.000 0.263 327 T C 1.925 176.628 174.700 0.005 0.000 1.050 327 T CA 1.424 63.527 62.100 0.006 0.000 1.140 327 T CB -0.437 68.435 68.868 0.007 0.000 0.877 327 T HN 0.425 nan 8.240 nan 0.000 0.457 328 C N 1.732 121.035 119.300 0.006 0.000 2.419 328 C HA -0.008 4.452 4.460 -0.000 0.000 0.283 328 C C 2.587 177.579 174.990 0.004 0.000 1.373 328 C CA 0.386 59.407 59.018 0.005 0.000 1.781 328 C CB -1.022 26.721 27.740 0.006 0.000 1.886 328 C HN 0.620 nan 8.230 nan 0.000 0.520 329 E N 0.078 120.281 120.200 0.005 0.000 2.122 329 E HA -0.096 4.254 4.350 -0.000 0.000 0.190 329 E C 2.138 178.740 176.600 0.003 0.000 0.977 329 E CA 0.745 57.147 56.400 0.004 0.000 0.820 329 E CB -0.044 29.659 29.700 0.004 0.000 0.770 329 E HN 0.448 nan 8.360 nan 0.000 0.462 330 V N 2.127 122.042 119.914 0.002 0.000 2.594 330 V HA -0.221 3.899 4.120 -0.000 0.000 0.253 330 V C 1.489 177.583 176.094 0.001 0.000 1.069 330 V CA 1.725 64.026 62.300 0.001 0.000 1.082 330 V CB -0.347 31.477 31.823 0.001 0.000 0.680 330 V HN 0.192 nan 8.190 nan 0.000 0.469 331 D N 0.456 120.858 120.400 0.002 0.000 2.146 331 D HA -0.005 4.635 4.640 -0.000 0.000 0.209 331 D C 2.300 178.601 176.300 0.002 0.000 0.973 331 D CA 1.521 55.522 54.000 0.002 0.000 0.860 331 D CB -0.509 40.293 40.800 0.002 0.000 1.015 331 D HN 0.364 nan 8.370 nan 0.000 0.465 332 A N 1.039 123.860 122.820 0.002 0.000 1.917 332 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 332 A C 2.134 179.718 177.584 0.001 0.000 1.182 332 A CA 1.333 53.371 52.037 0.002 0.000 0.633 332 A CB -0.751 18.251 19.000 0.002 0.000 0.819 332 A HN 0.233 nan 8.150 nan 0.000 0.448 333 L N -0.420 120.804 121.223 0.001 0.000 1.988 333 L HA 0.039 4.379 4.340 -0.000 0.000 0.207 333 L C 1.222 178.092 176.870 0.001 0.000 1.071 333 L CA 1.628 56.468 54.840 0.001 0.000 0.744 333 L CB -0.631 41.428 42.059 0.001 0.000 0.893 333 L HN 0.303 nan 8.230 nan 0.000 0.433 334 K N 0.000 120.400 120.400 0.001 0.000 0.000 334 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 334 K CA 0.000 56.287 56.287 0.000 0.000 0.000 334 K CB 0.000 32.500 32.500 0.000 0.000 0.000 334 K HN 0.000 nan 8.250 nan 0.000 0.000