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 3fy5_1_A DATA FIRST_RESID 254 DATA SEQUENCE TVTLNXEKYN FLGISIVGQS NERGDGGIYI GSIXKGGAVA ADGRIEPGDX DATA SEQUENCE LLQVNDINFE NXSNDDAVRV LRDIVHKPGP IVLTVAKCWD 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 254 T HA 0.000 nan 4.350 nan 0.000 0.228 254 T C 0.000 174.670 174.700 -0.050 0.000 1.109 254 T CA 0.000 62.072 62.100 -0.046 0.000 1.349 254 T CB 0.000 68.847 68.868 -0.035 0.000 0.612 255 V N 3.399 123.276 119.914 -0.062 0.000 2.326 255 V HA 0.474 4.595 4.120 0.000 0.000 0.281 255 V C 0.262 176.320 176.094 -0.061 0.000 1.015 255 V CA -0.584 61.678 62.300 -0.063 0.000 0.823 255 V CB 1.589 33.366 31.823 -0.077 0.000 1.009 255 V HN 1.000 nan 8.190 nan 0.000 0.436 256 T N 6.712 121.237 114.554 -0.049 0.000 2.771 256 T HA 0.566 4.916 4.350 0.000 0.000 0.291 256 T C -0.464 174.209 174.700 -0.046 0.000 0.954 256 T CA -0.211 61.862 62.100 -0.044 0.000 1.045 256 T CB 1.050 69.898 68.868 -0.033 0.000 0.917 256 T HN 0.201 nan 8.240 nan 0.000 0.484 257 L N 4.053 125.246 121.223 -0.049 0.000 2.329 257 L HA 0.496 4.836 4.340 0.000 0.000 0.279 257 L C 0.424 177.269 176.870 -0.041 0.000 1.014 257 L CA -0.799 54.009 54.840 -0.054 0.000 0.814 257 L CB 1.546 43.562 42.059 -0.071 0.000 1.257 257 L HN 0.573 nan 8.230 nan 0.000 0.424 261 K N 0.142 120.547 120.400 0.009 0.000 2.487 261 K HA 0.138 4.459 4.320 0.000 0.000 0.192 261 K C 0.864 177.476 176.600 0.020 0.000 1.027 261 K CA 0.869 57.164 56.287 0.012 0.000 1.054 261 K CB -0.240 32.263 32.500 0.004 0.000 0.824 261 K HN 0.218 nan 8.250 nan 0.000 0.510 262 Y N -1.403 118.910 120.300 0.022 0.000 2.846 262 Y HA 0.145 4.696 4.550 0.000 0.000 0.258 262 Y C 1.692 177.655 175.900 0.105 0.000 1.077 262 Y CA 0.392 58.512 58.100 0.033 0.000 1.270 262 Y CB 1.202 39.638 38.460 -0.041 0.000 1.476 262 Y HN 0.405 nan 8.280 nan 0.000 0.460 263 N N -1.634 117.121 118.700 0.093 0.000 1.576 263 N HA -0.260 4.480 4.740 0.000 0.000 0.209 263 N C -0.119 175.534 175.510 0.237 0.000 1.399 263 N CA 1.034 54.179 53.050 0.158 0.000 4.231 263 N CB -1.496 37.104 38.487 0.187 0.000 0.683 263 N HN 0.229 nan 8.380 nan 0.000 0.305 264 F N 0.788 120.741 119.950 0.005 0.000 2.507 264 F HA 0.626 5.153 4.527 0.000 0.000 0.327 264 F C 0.998 176.788 175.800 -0.016 0.000 1.068 264 F CA -1.074 56.924 58.000 -0.003 0.000 0.965 264 F CB 1.017 40.018 39.000 0.001 0.000 1.192 264 F HN -0.070 nan 8.300 nan 0.000 0.476 265 L N 3.367 124.508 121.223 -0.137 0.000 2.049 265 L HA 0.332 4.673 4.340 0.000 0.000 0.203 265 L C 1.594 178.262 176.870 -0.336 0.000 1.074 265 L CA 2.072 56.783 54.840 -0.215 0.000 0.749 265 L CB -0.895 41.103 42.059 -0.103 0.000 0.907 265 L HN 1.163 nan 8.230 nan 0.000 0.439 266 G N -0.024 108.640 108.800 -0.225 0.000 2.207 266 G HA2 -0.173 3.787 3.960 0.000 0.000 0.216 266 G HA3 -0.173 3.787 3.960 0.000 0.000 0.216 266 G C 0.119 174.972 174.900 -0.078 0.000 1.053 266 G CA 0.202 45.185 45.100 -0.196 0.000 0.764 266 G HN 0.645 nan 8.290 nan 0.000 0.495 267 I N -1.786 118.760 120.570 -0.039 0.000 2.545 267 I HA 0.854 5.024 4.170 0.000 0.000 0.292 267 I C 0.163 176.283 176.117 0.005 0.000 1.040 267 I CA -0.704 60.581 61.300 -0.025 0.000 1.068 267 I CB 2.271 40.237 38.000 -0.056 0.000 1.251 267 I HN 0.336 nan 8.210 nan 0.000 0.424 268 S N 6.817 122.527 115.700 0.016 0.000 2.585 268 S HA 0.759 5.229 4.470 0.000 0.000 0.277 268 S C -0.164 174.449 174.600 0.022 0.000 1.241 268 S CA -0.734 57.481 58.200 0.024 0.000 1.041 268 S CB 1.560 64.779 63.200 0.031 0.000 0.987 268 S HN 0.761 nan 8.310 nan 0.000 0.512 269 I N 0.181 120.769 120.570 0.031 0.000 2.863 269 I HA 0.909 5.079 4.170 0.000 0.000 0.311 269 I C -0.653 175.505 176.117 0.069 0.000 1.026 269 I CA -1.461 59.866 61.300 0.046 0.000 1.077 269 I CB 1.980 40.001 38.000 0.034 0.000 1.262 269 I HN 0.662 nan 8.210 nan 0.000 0.461 270 V N 0.287 120.261 119.914 0.100 0.000 3.087 270 V HA 0.905 5.025 4.120 0.000 0.000 0.306 270 V C -0.064 176.123 176.094 0.155 0.000 1.187 270 V CA -0.349 62.017 62.300 0.110 0.000 0.999 270 V CB 1.076 32.957 31.823 0.096 0.000 1.049 270 V HN 1.108 nan 8.190 nan 0.000 0.431 271 G N 1.355 110.232 108.800 0.127 0.000 2.425 271 G HA2 0.620 4.580 3.960 0.000 0.000 0.302 271 G HA3 0.620 4.580 3.960 0.000 0.000 0.302 271 G C -0.910 174.090 174.900 0.168 0.000 1.159 271 G CA -0.465 44.723 45.100 0.146 0.000 0.865 271 G HN 1.180 nan 8.290 nan 0.000 0.515 272 Q N -0.042 119.893 119.800 0.225 0.000 2.281 272 Q HA 0.524 4.865 4.340 0.000 0.000 0.263 272 Q C -1.274 174.813 176.000 0.146 0.000 0.989 272 Q CA -0.506 55.383 55.803 0.143 0.000 0.852 272 Q CB 1.618 30.375 28.738 0.030 0.000 1.337 272 Q HN 0.570 nan 8.270 nan 0.000 0.418 273 S N 2.193 117.939 115.700 0.076 0.000 2.595 273 S HA 0.583 5.053 4.470 0.000 0.000 0.281 273 S C -0.841 173.780 174.600 0.035 0.000 1.117 273 S CA -0.967 57.272 58.200 0.065 0.000 0.873 273 S CB 1.225 64.457 63.200 0.053 0.000 1.108 273 S HN 0.840 nan 8.310 nan 0.000 0.477 274 N N 0.515 119.234 118.700 0.032 0.000 2.448 274 N HA 0.292 5.032 4.740 0.000 0.000 0.274 274 N C 0.340 175.861 175.510 0.019 0.000 1.239 274 N CA -0.760 52.302 53.050 0.019 0.000 0.982 274 N CB 0.066 38.562 38.487 0.016 0.000 1.199 274 N HN 0.670 nan 8.380 nan 0.000 0.576 275 E N -0.926 119.282 120.200 0.014 0.000 2.333 275 E HA -0.092 4.258 4.350 0.000 0.000 0.198 275 E C 1.181 177.790 176.600 0.014 0.000 1.007 275 E CA 0.672 57.079 56.400 0.012 0.000 0.845 275 E CB -0.045 29.660 29.700 0.009 0.000 0.766 275 E HN 0.427 nan 8.360 nan 0.000 0.507 276 R N -0.892 119.617 120.500 0.016 0.000 2.275 276 R HA 0.008 4.349 4.340 0.000 0.000 0.199 276 R C 1.223 177.534 176.300 0.019 0.000 0.989 276 R CA 0.604 56.714 56.100 0.016 0.000 1.016 276 R CB 0.409 30.719 30.300 0.017 0.000 0.918 276 R HN 0.247 nan 8.270 nan 0.000 0.473 277 G N 0.865 109.679 108.800 0.023 0.000 2.159 277 G HA2 -0.188 3.772 3.960 0.000 0.000 0.227 277 G HA3 -0.188 3.772 3.960 0.000 0.000 0.227 277 G C -0.558 174.363 174.900 0.035 0.000 0.986 277 G CA -0.119 44.997 45.100 0.026 0.000 0.651 277 G HN 0.256 nan 8.290 nan 0.000 0.523 278 D N 0.613 121.038 120.400 0.041 0.000 2.210 278 D HA 0.634 5.274 4.640 0.000 0.000 0.249 278 D C 0.860 177.210 176.300 0.083 0.000 1.062 278 D CA 1.190 55.222 54.000 0.054 0.000 0.891 278 D CB 1.547 42.376 40.800 0.049 0.000 1.186 278 D HN 0.977 nan 8.370 nan 0.000 0.432 279 G N -0.148 108.718 108.800 0.110 0.000 2.534 279 G HA2 0.504 4.464 3.960 0.000 0.000 0.142 279 G HA3 0.504 4.464 3.960 0.000 0.000 0.142 279 G C -0.375 174.621 174.900 0.161 0.000 1.178 279 G CA 0.204 45.425 45.100 0.202 0.000 1.037 279 G HN 0.882 nan 8.290 nan 0.000 0.474 280 G N -1.451 107.450 108.800 0.169 0.000 2.351 280 G HA2 0.505 4.466 3.960 0.000 0.000 0.279 280 G HA3 0.505 4.466 3.960 0.000 0.000 0.279 280 G C -1.700 173.124 174.900 -0.126 0.000 1.297 280 G CA -0.167 44.895 45.100 -0.063 0.000 0.886 280 G HN 1.060 nan 8.290 nan 0.000 0.493 281 I N 1.055 121.448 120.570 -0.296 0.000 2.336 281 I HA 0.522 4.693 4.170 0.000 0.000 0.292 281 I C -0.788 175.043 176.117 -0.477 0.000 0.991 281 I CA -0.680 60.504 61.300 -0.192 0.000 1.227 281 I CB 0.530 38.544 38.000 0.024 0.000 1.366 281 I HN 0.434 nan 8.210 nan 0.000 0.466 282 Y N 4.545 124.857 120.300 0.020 0.000 2.509 282 Y HA 0.447 4.997 4.550 0.000 0.000 0.341 282 Y C 0.516 176.403 175.900 -0.021 0.000 1.038 282 Y CA -1.222 56.874 58.100 -0.007 0.000 1.089 282 Y CB 1.518 39.976 38.460 -0.004 0.000 1.241 282 Y HN 0.244 nan 8.280 nan 0.000 0.468 283 I N 2.660 123.292 120.570 0.103 0.000 2.664 283 I HA -0.047 4.123 4.170 0.000 0.000 0.284 283 I C 1.189 177.345 176.117 0.065 0.000 1.154 283 I CA 0.600 61.926 61.300 0.043 0.000 1.402 283 I CB -0.264 37.734 38.000 -0.003 0.000 1.395 283 I HN 1.000 nan 8.210 nan 0.000 0.545 284 G N 5.966 114.795 108.800 0.048 0.000 2.605 284 G HA2 0.004 3.965 3.960 0.000 0.000 0.215 284 G HA3 0.004 3.965 3.960 0.000 0.000 0.215 284 G C 0.431 175.343 174.900 0.020 0.000 1.279 284 G CA 0.745 45.869 45.100 0.041 0.000 0.831 284 G HN 0.652 nan 8.290 nan 0.000 0.560 285 S N -1.199 114.509 115.700 0.014 0.000 2.595 285 S HA 0.742 5.212 4.470 0.000 0.000 0.281 285 S C -0.684 173.915 174.600 -0.002 0.000 1.117 285 S CA -0.948 57.256 58.200 0.007 0.000 0.873 285 S CB 2.083 65.291 63.200 0.013 0.000 1.108 285 S HN 0.224 nan 8.310 nan 0.000 0.477 289 G N -0.582 108.280 108.800 0.103 0.000 4.081 289 G HA2 0.397 4.357 3.960 0.000 0.000 0.192 289 G HA3 0.397 4.357 3.960 0.000 0.000 0.192 289 G C 0.799 175.665 174.900 -0.057 0.000 0.917 289 G CA 1.092 46.346 45.100 0.257 0.000 0.915 289 G HN 1.477 nan 8.290 nan 0.000 0.330 290 G N 0.066 108.521 108.800 -0.575 0.000 2.525 290 G HA2 0.602 4.562 3.960 0.000 0.000 0.287 290 G HA3 0.602 4.562 3.960 0.000 0.000 0.287 290 G C 1.426 176.033 174.900 -0.488 0.000 1.350 290 G CA 0.596 45.033 45.100 -1.105 0.000 1.039 290 G HN 1.042 nan 8.290 nan 0.000 0.513 291 A N -1.289 121.270 122.820 -0.435 0.000 1.908 291 A HA -0.032 4.288 4.320 0.000 0.000 0.218 291 A C 2.483 179.956 177.584 -0.184 0.000 1.181 291 A CA 2.200 54.098 52.037 -0.232 0.000 0.627 291 A CB -0.725 nan 19.000 nan 0.000 0.818 291 A HN 0.511 nan 8.150 nan 0.000 0.445 292 V N -0.377 119.416 119.914 -0.201 0.000 2.453 292 V HA -0.160 3.960 4.120 0.000 0.000 0.247 292 V C 3.018 179.037 176.094 -0.125 0.000 1.048 292 V CA 1.649 63.860 62.300 -0.148 0.000 1.049 292 V CB -1.183 30.556 31.823 -0.140 0.000 0.672 292 V HN 0.620 nan 8.190 nan 0.000 0.457 293 A N 0.360 123.098 122.820 -0.137 0.000 1.883 293 A HA -0.162 4.158 4.320 0.000 0.000 0.217 293 A C 2.437 179.971 177.584 -0.083 0.000 1.186 293 A CA 2.228 54.206 52.037 -0.097 0.000 0.624 293 A CB -0.848 18.098 19.000 -0.090 0.000 0.822 293 A HN 0.563 nan 8.150 nan 0.000 0.444 294 A N -0.214 122.548 122.820 -0.097 0.000 1.933 294 A HA -0.188 4.132 4.320 0.000 0.000 0.218 294 A C 1.817 179.363 177.584 -0.064 0.000 1.175 294 A CA 2.175 54.169 52.037 -0.072 0.000 0.628 294 A CB -0.690 18.264 19.000 -0.077 0.000 0.814 294 A HN 0.641 nan 8.150 nan 0.000 0.444 295 D N -2.269 118.086 120.400 -0.075 0.000 2.149 295 D HA 0.155 4.795 4.640 0.000 0.000 0.201 295 D C 1.454 177.719 176.300 -0.059 0.000 0.972 295 D CA 1.988 55.949 54.000 -0.064 0.000 0.835 295 D CB -0.138 40.618 40.800 -0.073 0.000 0.966 295 D HN 0.598 nan 8.370 nan 0.000 0.476 296 G N 0.011 108.772 108.800 -0.065 0.000 2.234 296 G HA2 -0.406 3.554 3.960 0.000 0.000 0.260 296 G HA3 -0.406 3.554 3.960 0.000 0.000 0.260 296 G C 1.373 176.233 174.900 -0.066 0.000 0.987 296 G CA 0.535 45.599 45.100 -0.059 0.000 0.625 296 G HN 0.397 nan 8.290 nan 0.000 0.532 297 R N -0.342 120.114 120.500 -0.073 0.000 2.119 297 R HA 0.311 4.651 4.340 0.000 0.000 0.222 297 R C 1.244 177.479 176.300 -0.108 0.000 1.088 297 R CA 0.695 56.745 56.100 -0.084 0.000 0.984 297 R CB 0.096 30.351 30.300 -0.076 0.000 0.884 297 R HN 0.488 nan 8.270 nan 0.000 0.447 298 I N 1.170 121.677 120.570 -0.104 0.000 2.532 298 I HA 0.076 4.247 4.170 0.000 0.000 0.292 298 I C 0.187 176.241 176.117 -0.105 0.000 1.014 298 I CA -0.153 61.079 61.300 -0.113 0.000 1.340 298 I CB 1.111 39.048 38.000 -0.105 0.000 1.422 298 I HN -0.051 nan 8.210 nan 0.000 0.528 299 E N 5.120 125.253 120.200 -0.111 0.000 2.343 299 E HA 0.440 4.790 4.350 0.000 0.000 0.270 299 E C -2.491 174.071 176.600 -0.063 0.000 0.895 299 E CA -2.339 54.006 56.400 -0.093 0.000 0.767 299 E CB 1.541 31.164 29.700 -0.128 0.000 1.248 299 E HN 0.128 nan 8.360 nan 0.000 0.440 300 P HA 0.051 nan 4.420 nan 0.000 0.264 300 P C 0.724 178.019 177.300 -0.007 0.000 1.183 300 P CA 1.290 64.381 63.100 -0.016 0.000 0.763 300 P CB 0.372 32.064 31.700 -0.013 0.000 0.807 301 G N 1.735 110.553 108.800 0.029 0.000 2.225 301 G HA2 -0.209 3.752 3.960 0.000 0.000 0.254 301 G HA3 -0.209 3.752 3.960 0.000 0.000 0.254 301 G C 0.294 175.272 174.900 0.129 0.000 0.988 301 G CA -0.084 45.039 45.100 0.039 0.000 0.625 301 G HN 0.482 nan 8.290 nan 0.000 0.527 305 L N 1.794 122.944 121.223 -0.121 0.000 2.168 305 L HA 0.321 4.661 4.340 0.000 0.000 0.203 305 L C 0.580 177.456 176.870 0.011 0.000 1.078 305 L CA 0.562 55.375 54.840 -0.045 0.000 0.780 305 L CB 0.143 42.176 42.059 -0.043 0.000 0.939 305 L HN 0.737 nan 8.230 nan 0.000 0.451 306 Q N -0.595 119.167 119.800 -0.064 0.000 2.426 306 Q HA 0.501 4.842 4.340 0.000 0.000 0.278 306 Q C -1.884 174.030 176.000 -0.143 0.000 1.007 306 Q CA -0.355 55.443 55.803 -0.008 0.000 0.850 306 Q CB 3.106 31.852 28.738 0.012 0.000 1.427 306 Q HN -0.166 nan 8.270 nan 0.000 0.391 307 V N 3.899 123.766 119.914 -0.079 0.000 2.482 307 V HA 0.341 4.462 4.120 0.000 0.000 0.295 307 V C -0.711 175.390 176.094 0.012 0.000 1.026 307 V CA -0.856 61.369 62.300 -0.125 0.000 0.856 307 V CB 1.609 33.259 31.823 -0.289 0.000 1.001 307 V HN 0.971 nan 8.190 nan 0.000 0.424 308 N N 4.108 122.800 118.700 -0.013 0.000 2.699 308 N HA -0.207 4.533 4.740 0.000 0.000 0.256 308 N C 0.387 175.914 175.510 0.028 0.000 0.993 308 N CA 1.345 54.400 53.050 0.008 0.000 0.759 308 N CB -0.892 37.604 38.487 0.015 0.000 0.906 308 N HN 0.940 nan 8.380 nan 0.000 0.541 309 D N -2.738 117.678 120.400 0.027 0.000 3.079 309 D HA -0.198 4.442 4.640 0.000 0.000 0.214 309 D C -0.309 176.027 176.300 0.061 0.000 1.145 309 D CA 0.854 54.875 54.000 0.036 0.000 0.958 309 D CB -0.671 40.142 40.800 0.022 0.000 1.117 309 D HN 0.403 nan 8.370 nan 0.000 0.416 310 I N 1.485 122.122 120.570 0.111 0.000 2.321 310 I HA 0.173 4.343 4.170 0.000 0.000 0.291 310 I C 0.877 177.128 176.117 0.223 0.000 0.998 310 I CA -0.601 60.782 61.300 0.138 0.000 1.227 310 I CB 0.866 38.975 38.000 0.182 0.000 1.368 310 I HN -0.125 nan 8.210 nan 0.000 0.466 311 N N 3.978 122.748 118.700 0.116 0.000 2.513 311 N HA 0.163 4.903 4.740 0.000 0.000 0.268 311 N C 0.117 175.724 175.510 0.162 0.000 1.180 311 N CA 0.148 53.280 53.050 0.137 0.000 0.948 311 N CB 0.708 39.223 38.487 0.048 0.000 1.083 311 N HN 0.333 nan 8.380 nan 0.000 0.455 312 F N 0.852 120.772 119.950 -0.050 0.000 2.678 312 F HA 0.264 4.791 4.527 0.001 0.000 0.305 312 F C 1.641 177.397 175.800 -0.073 0.000 1.090 312 F CA -0.200 57.763 58.000 -0.061 0.000 1.272 312 F CB 0.060 39.016 39.000 -0.074 0.000 1.060 312 F HN 0.618 nan 8.300 nan 0.000 0.576 313 E N 0.290 120.535 120.200 0.075 0.000 2.233 313 E HA -0.179 4.171 4.350 0.000 0.000 0.199 313 E C 0.545 177.140 176.600 -0.009 0.000 1.004 313 E CA 0.987 57.393 56.400 0.010 0.000 0.819 313 E CB 0.051 29.754 29.700 0.005 0.000 0.738 313 E HN 0.295 nan 8.360 nan 0.000 0.478 317 N N 1.428 120.131 118.700 0.005 0.000 2.396 317 N HA -0.030 4.711 4.740 0.000 0.000 0.180 317 N C 1.171 176.697 175.510 0.027 0.000 1.028 317 N CA 1.604 54.672 53.050 0.030 0.000 0.893 317 N CB -1.150 37.366 38.487 0.048 0.000 0.967 317 N HN 0.845 nan 8.380 nan 0.000 0.440 318 D N 1.409 121.815 120.400 0.010 0.000 2.162 318 D HA -0.094 4.546 4.640 0.000 0.000 0.203 318 D C 1.588 177.886 176.300 -0.003 0.000 0.967 318 D CA 0.868 54.874 54.000 0.009 0.000 0.840 318 D CB -0.385 40.419 40.800 0.006 0.000 0.972 318 D HN 0.120 nan 8.370 nan 0.000 0.482 319 D N 0.193 120.575 120.400 -0.029 0.000 2.117 319 D HA -0.015 4.625 4.640 0.000 0.000 0.197 319 D C 2.599 178.856 176.300 -0.073 0.000 0.987 319 D CA 1.485 55.449 54.000 -0.061 0.000 0.829 319 D CB -0.474 40.266 40.800 -0.100 0.000 0.961 319 D HN 0.428 nan 8.370 nan 0.000 0.460 320 A N 0.737 123.519 122.820 -0.062 0.000 1.892 320 A HA -0.187 4.134 4.320 0.000 0.000 0.218 320 A C 2.567 180.264 177.584 0.189 0.000 1.188 320 A CA 1.600 53.665 52.037 0.046 0.000 0.631 320 A CB -0.832 18.277 19.000 0.181 0.000 0.822 320 A HN 0.162 nan 8.150 nan 0.000 0.447 321 V N 1.051 121.026 119.914 0.102 0.000 2.270 321 V HA -0.279 3.841 4.120 0.000 0.000 0.245 321 V C 2.730 178.860 176.094 0.060 0.000 1.043 321 V CA 2.336 64.686 62.300 0.083 0.000 1.014 321 V CB -0.928 30.926 31.823 0.053 0.000 0.645 321 V HN 0.831 nan 8.190 nan 0.000 0.447 322 R N 0.061 120.583 120.500 0.037 0.000 2.115 322 R HA -0.061 4.279 4.340 0.000 0.000 0.230 322 R C 2.016 178.333 176.300 0.029 0.000 1.111 322 R CA 1.410 57.525 56.100 0.025 0.000 0.976 322 R CB -0.957 29.354 30.300 0.017 0.000 0.870 322 R HN 0.345 nan 8.270 nan 0.000 0.445 323 V N 1.569 121.504 119.914 0.035 0.000 2.427 323 V HA -0.183 3.937 4.120 0.000 0.000 0.248 323 V C 2.241 178.414 176.094 0.133 0.000 1.051 323 V CA 1.412 63.745 62.300 0.055 0.000 1.048 323 V CB -0.413 31.397 31.823 -0.021 0.000 0.666 323 V HN 0.254 nan 8.190 nan 0.000 0.456 324 L N 0.366 121.702 121.223 0.189 0.000 2.056 324 L HA -0.105 4.236 4.340 0.000 0.000 0.207 324 L C 2.572 179.441 176.870 -0.002 0.000 1.078 324 L CA 1.946 56.856 54.840 0.117 0.000 0.749 324 L CB -0.774 41.339 42.059 0.090 0.000 0.901 324 L HN 0.216 nan 8.230 nan 0.000 0.433 325 R N -0.357 120.126 120.500 -0.028 0.000 2.094 325 R HA -0.211 4.129 4.340 0.000 0.000 0.239 325 R C 1.852 178.024 176.300 -0.212 0.000 1.137 325 R CA 2.220 58.231 56.100 -0.147 0.000 0.943 325 R CB -0.567 29.683 30.300 -0.083 0.000 0.850 325 R HN 0.427 nan 8.270 nan 0.000 0.433 326 D N 0.477 120.849 120.400 -0.048 0.000 2.104 326 D HA -0.162 4.478 4.640 0.000 0.000 0.194 326 D C 2.031 178.345 176.300 0.023 0.000 0.994 326 D CA 1.361 55.375 54.000 0.023 0.000 0.830 326 D CB -0.252 40.578 40.800 0.050 0.000 0.959 326 D HN 0.348 nan 8.370 nan 0.000 0.452 327 I N 0.525 121.106 120.570 0.017 0.000 2.286 327 I HA -0.210 3.960 4.170 0.000 0.000 0.248 327 I C 2.286 178.404 176.117 0.002 0.000 1.115 327 I CA 0.545 61.860 61.300 0.025 0.000 1.392 327 I CB 0.071 38.095 38.000 0.039 0.000 1.065 327 I HN -0.126 nan 8.210 nan 0.000 0.418 328 V N -0.163 119.718 119.914 -0.055 0.000 2.759 328 V HA -0.274 3.847 4.120 0.000 0.000 0.256 328 V C 1.909 177.996 176.094 -0.013 0.000 1.080 328 V CA 1.751 64.010 62.300 -0.068 0.000 1.101 328 V CB -1.036 30.710 31.823 -0.128 0.000 0.698 328 V HN 0.503 nan 8.190 nan 0.000 0.477 329 H N -0.688 118.401 119.070 0.031 0.000 2.548 329 H HA 0.124 4.680 4.556 0.000 0.000 0.268 329 H C 0.809 176.150 175.328 0.021 0.000 0.975 329 H CA -0.097 55.967 56.048 0.027 0.000 1.195 329 H CB 0.239 30.016 29.762 0.025 0.000 1.397 329 H HN 0.366 nan 8.280 nan 0.000 0.572 330 K N 2.542 123.015 120.400 0.122 0.000 2.339 330 K HA 0.133 4.453 4.320 0.000 0.000 0.286 330 K C -2.464 174.172 176.600 0.061 0.000 1.050 330 K CA -1.804 54.529 56.287 0.076 0.000 0.956 330 K CB 0.693 33.224 32.500 0.053 0.000 0.990 330 K HN 0.035 nan 8.250 nan 0.000 0.475 331 P HA 0.182 nan 4.420 nan 0.000 0.271 331 P C -0.050 177.267 177.300 0.028 0.000 1.218 331 P CA -0.052 63.072 63.100 0.040 0.000 0.780 331 P CB 1.022 32.741 31.700 0.031 0.000 0.901 332 G N 1.848 110.662 108.800 0.022 0.000 2.343 332 G HA2 0.228 4.188 3.960 0.000 0.000 0.465 332 G HA3 0.228 4.188 3.960 0.000 0.000 0.465 332 G C -2.610 172.292 174.900 0.004 0.000 1.282 332 G CA -0.900 44.207 45.100 0.012 0.000 0.996 332 G HN 0.696 nan 8.290 nan 0.000 0.521 333 P HA 0.596 5.016 4.420 0.000 0.000 0.268 333 P C -0.606 176.684 177.300 -0.016 0.000 1.204 333 P CA -0.089 63.004 63.100 -0.012 0.000 0.768 333 P CB 0.617 32.310 31.700 -0.012 0.000 0.842 334 I N 2.115 122.668 120.570 -0.029 0.000 2.355 334 I HA 0.169 4.340 4.170 0.000 0.000 0.288 334 I C -0.278 175.808 176.117 -0.052 0.000 0.999 334 I CA -1.065 60.212 61.300 -0.039 0.000 1.163 334 I CB 2.008 39.978 38.000 -0.051 0.000 1.316 334 I HN 0.085 nan 8.210 nan 0.000 0.454 335 V N 7.632 127.517 119.914 -0.049 0.000 2.318 335 V HA 0.245 4.366 4.120 0.000 0.000 0.271 335 V C -0.051 175.996 176.094 -0.078 0.000 1.030 335 V CA -0.524 61.743 62.300 -0.055 0.000 0.844 335 V CB 1.099 32.900 31.823 -0.036 0.000 1.015 335 V HN 0.368 nan 8.190 nan 0.000 0.460 336 L N 5.159 126.323 121.223 -0.098 0.000 2.265 336 L HA 0.468 4.809 4.340 0.000 0.000 0.288 336 L C 0.667 177.473 176.870 -0.107 0.000 1.058 336 L CA 0.619 55.380 54.840 -0.131 0.000 0.809 336 L CB 1.423 43.398 42.059 -0.139 0.000 1.179 336 L HN 0.591 nan 8.230 nan 0.000 0.429 337 T N 3.233 117.722 114.554 -0.108 0.000 2.795 337 T HA 0.711 5.061 4.350 0.000 0.000 0.282 337 T C -0.352 174.289 174.700 -0.099 0.000 0.980 337 T CA -0.471 61.580 62.100 -0.082 0.000 1.012 337 T CB 1.473 70.307 68.868 -0.056 0.000 0.936 337 T HN 0.231 nan 8.240 nan 0.000 0.457 338 V N 1.984 121.846 119.914 -0.086 0.000 2.760 338 V HA 0.721 4.842 4.120 0.000 0.000 0.309 338 V C -0.335 175.714 176.094 -0.075 0.000 1.077 338 V CA -1.175 61.067 62.300 -0.097 0.000 0.910 338 V CB 2.028 33.787 31.823 -0.107 0.000 1.008 338 V HN 1.066 nan 8.190 nan 0.000 0.424 339 A N 3.798 126.577 122.820 -0.069 0.000 2.252 339 A HA 0.562 4.882 4.320 0.000 0.000 0.309 339 A C -0.007 177.540 177.584 -0.062 0.000 1.285 339 A CA -0.421 51.591 52.037 -0.042 0.000 0.900 339 A CB 0.228 19.220 19.000 -0.013 0.000 1.157 339 A HN 0.838 nan 8.150 nan 0.000 0.536 340 K N 2.302 122.639 120.400 -0.104 0.000 2.412 340 K HA 0.175 4.496 4.320 0.000 0.000 0.284 340 K C 0.197 176.664 176.600 -0.222 0.000 1.046 340 K CA -0.135 56.002 56.287 -0.251 0.000 0.999 340 K CB 0.194 32.457 32.500 -0.395 0.000 0.941 340 K HN 0.637 nan 8.250 nan 0.000 0.474 341 C N 3.963 123.140 119.300 -0.206 0.000 2.912 341 C HA 0.193 4.653 4.460 0.000 0.000 0.274 341 C C -0.366 174.682 174.990 0.097 0.000 1.248 341 C CA -0.604 58.408 59.018 -0.009 0.000 1.694 341 C CB -1.354 26.431 27.740 0.076 0.000 2.024 341 C HN 1.185 nan 8.230 nan 0.000 0.605 342 W N 1.237 122.547 121.300 0.018 0.000 4.543 342 W HA -0.057 4.603 4.660 0.001 0.000 0.375 342 W C 0.420 176.940 176.519 0.001 0.000 1.434 342 W CA 1.317 58.666 57.345 0.008 0.000 0.818 342 W CB -2.289 27.174 29.460 0.006 0.000 2.575 342 W HN 0.775 nan 8.180 nan 0.000 1.345 343 D N 0.000 120.455 120.400 0.092 0.000 6.856 343 D HA 0.000 4.640 4.640 0.000 0.000 0.175 343 D CA 0.000 54.029 54.000 0.049 0.000 0.868 343 D CB 0.000 40.838 40.800 0.064 0.000 0.688 343 D HN 0.000 nan 8.370 nan 0.000 0.683