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 3d9t_1_A DATA FIRST_RESID 257 DATA SEQUENCE NLSMQTHAAR MRTFMYWPSS VPVQPEQLAS AGFYYVGRND DVKCFCCDGG DATA SEQUENCE LRCWESGDDP WVEHAKWFPR CEFLIRMKGQ EFVDEIQGRY 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 257 N HA 0.000 nan 4.740 nan 0.000 0.220 257 N C 0.000 175.500 175.510 -0.017 0.000 1.280 257 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 257 N CB 0.000 38.413 38.487 -0.123 0.000 1.341 258 L N 1.496 122.703 121.223 -0.028 0.000 2.156 258 L HA -0.059 4.248 4.340 -0.055 0.000 0.208 258 L C 2.288 179.111 176.870 -0.079 0.000 1.095 258 L CA 1.571 56.399 54.840 -0.021 0.000 0.770 258 L CB -0.368 41.681 42.059 -0.017 0.000 0.914 258 L HN 0.694 nan 8.230 nan 0.000 0.439 259 S N -1.204 114.422 115.700 -0.123 0.000 2.561 259 S HA 0.013 4.451 4.470 -0.055 0.000 0.225 259 S C 1.496 175.963 174.600 -0.222 0.000 0.977 259 S CA 0.331 58.440 58.200 -0.152 0.000 0.926 259 S CB 0.029 63.144 63.200 -0.142 0.000 0.769 259 S HN 0.266 nan 8.310 nan 0.000 0.533 260 M N 1.110 120.542 119.600 -0.280 0.000 2.560 260 M HA 0.308 4.755 4.480 -0.055 0.000 0.297 260 M C 1.160 177.147 176.300 -0.522 0.000 1.201 260 M CA 0.089 55.168 55.300 -0.368 0.000 0.973 260 M CB -0.336 31.936 32.600 -0.547 0.000 1.401 260 M HN 0.431 nan 8.290 nan 0.000 0.497 261 Q N 0.527 120.028 119.800 -0.499 0.000 2.297 261 Q HA -0.030 4.277 4.340 -0.055 0.000 0.204 261 Q C 0.748 176.302 176.000 -0.743 0.000 0.962 261 Q CA 0.939 56.255 55.803 -0.811 0.000 0.879 261 Q CB 0.091 28.642 28.738 -0.313 0.000 0.947 261 Q HN 0.549 nan 8.270 nan 0.000 0.462 262 T N -3.487 110.807 114.554 -0.433 0.000 2.895 262 T HA 0.131 4.448 4.350 -0.055 0.000 0.283 262 T C 0.704 175.290 174.700 -0.190 0.000 1.014 262 T CA -0.859 61.088 62.100 -0.255 0.000 1.037 262 T CB 1.749 70.540 68.868 -0.128 0.000 1.006 262 T HN 0.105 nan 8.240 nan 0.000 0.468 263 H N 2.103 121.079 119.070 -0.157 0.000 2.319 263 H HA -0.130 4.423 4.556 -0.005 0.000 0.299 263 H C 2.184 177.474 175.328 -0.063 0.000 1.092 263 H CA 2.393 58.390 56.048 -0.085 0.000 1.302 263 H CB -0.531 29.215 29.762 -0.027 0.000 1.373 263 H HN 0.833 nan 8.280 nan 0.000 0.497 264 A N 1.176 124.057 122.820 0.102 0.000 1.908 264 A HA -0.122 4.165 4.320 -0.055 0.000 0.218 264 A C 2.779 180.341 177.584 -0.036 0.000 1.181 264 A CA 2.115 54.182 52.037 0.049 0.000 0.627 264 A CB -1.138 17.884 19.000 0.036 0.000 0.818 264 A HN 0.594 nan 8.150 nan 0.000 0.445 265 A N -0.199 122.574 122.820 -0.077 0.000 1.902 265 A HA -0.181 4.107 4.320 -0.055 0.000 0.217 265 A C 2.247 179.770 177.584 -0.102 0.000 1.181 265 A CA 1.566 53.541 52.037 -0.104 0.000 0.623 265 A CB -0.480 18.431 19.000 -0.149 0.000 0.818 265 A HN 0.567 nan 8.150 nan 0.000 0.443 266 R N -1.323 119.105 120.500 -0.120 0.000 2.092 266 R HA -0.046 4.261 4.340 -0.055 0.000 0.231 266 R C 2.095 178.448 176.300 0.087 0.000 1.119 266 R CA 1.363 57.449 56.100 -0.023 0.000 0.970 266 R CB -0.334 29.950 30.300 -0.026 0.000 0.864 266 R HN 0.404 nan 8.270 nan 0.000 0.440 267 M N 0.406 119.988 119.600 -0.030 0.000 2.159 267 M HA -0.129 4.318 4.480 -0.055 0.000 0.263 267 M C 1.972 178.339 176.300 0.112 0.000 1.063 267 M CA 1.582 56.908 55.300 0.042 0.000 1.110 267 M CB -0.638 31.922 32.600 -0.066 0.000 1.374 267 M HN 0.102 nan 8.290 nan 0.000 0.411 268 R N -0.353 120.164 120.500 0.029 0.000 2.152 268 R HA -0.097 4.210 4.340 -0.055 0.000 0.232 268 R C 2.023 178.321 176.300 -0.003 0.000 1.117 268 R CA 1.803 57.904 56.100 0.003 0.000 0.981 268 R CB -0.689 29.593 30.300 -0.030 0.000 0.870 268 R HN 0.547 nan 8.270 nan 0.000 0.451 269 T N -2.134 112.411 114.554 -0.016 0.000 3.072 269 T HA -0.054 4.263 4.350 -0.055 0.000 0.266 269 T C 1.149 175.782 174.700 -0.110 0.000 1.127 269 T CA 0.696 62.747 62.100 -0.080 0.000 1.107 269 T CB -0.168 68.625 68.868 -0.124 0.000 0.910 269 T HN 0.075 nan 8.240 nan 0.000 0.513 270 F N 0.562 120.524 119.950 0.020 0.000 2.692 270 F HA 0.443 4.940 4.527 -0.051 0.000 0.303 270 F C 1.878 177.687 175.800 0.015 0.000 1.114 270 F CA -0.633 57.355 58.000 -0.020 0.000 1.361 270 F CB -0.263 38.575 39.000 -0.270 0.000 1.063 270 F HN 0.093 nan 8.300 nan 0.000 0.550 271 M N -0.001 119.621 119.600 0.036 0.000 2.089 271 M HA -0.292 4.156 4.480 -0.055 0.000 0.257 271 M C 0.785 176.980 176.300 -0.175 0.000 1.071 271 M CA 2.273 57.459 55.300 -0.190 0.000 1.096 271 M CB -0.640 31.669 32.600 -0.485 0.000 1.330 271 M HN 0.185 nan 8.290 nan 0.000 0.403 272 Y N -1.271 119.176 120.300 0.245 0.000 2.658 272 Y HA 0.191 4.711 4.550 -0.050 0.000 0.276 272 Y C -0.183 175.867 175.900 0.250 0.000 1.167 272 Y CA -1.299 56.946 58.100 0.241 0.000 1.230 272 Y CB -1.054 37.552 38.460 0.244 0.000 1.144 272 Y HN 0.310 nan 8.280 nan 0.000 0.529 273 W N 5.071 126.374 121.300 0.004 0.000 2.347 273 W HA 0.097 4.730 4.660 -0.045 0.000 0.333 273 W C -2.449 174.019 176.519 -0.085 0.000 1.383 273 W CA -1.517 55.661 57.345 -0.277 0.000 1.283 273 W CB 0.792 30.188 29.460 -0.107 0.000 1.253 273 W HN 0.098 nan 8.180 nan 0.000 0.563 274 P HA -0.069 nan 4.420 nan 0.000 0.267 274 P C 0.788 177.877 177.300 -0.352 0.000 1.205 274 P CA 0.443 63.338 63.100 -0.342 0.000 0.765 274 P CB 0.975 32.447 31.700 -0.379 0.000 0.828 275 S N 1.239 116.864 115.700 -0.124 0.000 2.474 275 S HA -0.134 4.303 4.470 -0.055 0.000 0.235 275 S C 1.603 176.156 174.600 -0.077 0.000 0.997 275 S CA 1.195 59.363 58.200 -0.052 0.000 0.949 275 S CB -1.006 62.195 63.200 0.001 0.000 0.766 275 S HN 0.469 nan 8.310 nan 0.000 0.517 276 S N 0.760 116.389 115.700 -0.118 0.000 2.522 276 S HA 0.162 4.599 4.470 -0.055 0.000 0.227 276 S C 0.604 175.142 174.600 -0.103 0.000 0.986 276 S CA -0.082 58.064 58.200 -0.089 0.000 0.929 276 S CB -0.737 62.416 63.200 -0.078 0.000 0.769 276 S HN 0.326 nan 8.310 nan 0.000 0.529 277 V N 4.736 124.525 119.914 -0.209 0.000 2.585 277 V HA 0.181 4.269 4.120 -0.055 0.000 0.296 277 V C -1.326 174.772 176.094 0.006 0.000 1.035 277 V CA -1.302 60.899 62.300 -0.165 0.000 1.084 277 V CB 0.579 32.120 31.823 -0.469 0.000 0.953 277 V HN 0.323 nan 8.190 nan 0.000 0.483 278 P HA 0.157 nan 4.420 nan 0.000 0.253 278 P C -0.408 176.961 177.300 0.114 0.000 1.508 278 P CA 0.284 63.436 63.100 0.087 0.000 0.883 278 P CB 0.241 31.993 31.700 0.087 0.000 1.519 279 V N 0.261 120.258 119.914 0.138 0.000 2.841 279 V HA 0.289 4.376 4.120 -0.055 0.000 0.310 279 V C -0.207 175.905 176.094 0.030 0.000 1.090 279 V CA -0.749 61.577 62.300 0.042 0.000 0.930 279 V CB 2.660 34.441 31.823 -0.070 0.000 1.014 279 V HN -0.102 nan 8.190 nan 0.000 0.425 280 Q N 3.528 123.252 119.800 -0.127 0.000 2.214 280 Q HA 0.405 4.712 4.340 -0.055 0.000 0.251 280 Q C -1.912 173.737 176.000 -0.585 0.000 0.936 280 Q CA -2.404 53.269 55.803 -0.216 0.000 0.894 280 Q CB 1.486 30.135 28.738 -0.149 0.000 1.252 280 Q HN 0.302 nan 8.270 nan 0.000 0.448 281 P HA -0.226 nan 4.420 nan 0.000 0.216 281 P C 1.042 177.772 177.300 -0.950 0.000 1.153 281 P CA 1.523 63.740 63.100 -1.471 0.000 0.858 281 P CB 0.448 31.458 31.700 -1.151 0.000 0.789 282 E N -0.275 119.632 120.200 -0.489 0.000 2.085 282 E HA -0.253 4.064 4.350 -0.055 0.000 0.194 282 E C 1.984 178.463 176.600 -0.201 0.000 0.994 282 E CA 1.659 57.914 56.400 -0.243 0.000 0.801 282 E CB -0.740 28.899 29.700 -0.102 0.000 0.743 282 E HN 0.079 nan 8.360 nan 0.000 0.453 283 Q N -0.178 119.468 119.800 -0.258 0.000 2.123 283 Q HA 0.045 4.352 4.340 -0.055 0.000 0.199 283 Q C 2.221 178.050 176.000 -0.286 0.000 0.966 283 Q CA 1.203 56.884 55.803 -0.203 0.000 0.845 283 Q CB -0.158 28.479 28.738 -0.169 0.000 0.907 283 Q HN 0.354 nan 8.270 nan 0.000 0.439 284 L N -0.598 120.352 121.223 -0.456 0.000 2.027 284 L HA -0.135 4.172 4.340 -0.055 0.000 0.206 284 L C 2.255 179.021 176.870 -0.174 0.000 1.074 284 L CA 1.195 55.811 54.840 -0.374 0.000 0.745 284 L CB -0.639 40.988 42.059 -0.720 0.000 0.898 284 L HN 0.198 nan 8.230 nan 0.000 0.433 285 A N -0.834 121.776 122.820 -0.350 0.000 1.933 285 A HA -0.181 4.106 4.320 -0.055 0.000 0.218 285 A C 2.489 179.978 177.584 -0.158 0.000 1.175 285 A CA 1.944 53.818 52.037 -0.271 0.000 0.628 285 A CB -0.604 18.041 19.000 -0.592 0.000 0.814 285 A HN 0.366 nan 8.150 nan 0.000 0.444 286 S N -0.229 115.460 115.700 -0.017 0.000 2.383 286 S HA -0.048 4.389 4.470 -0.055 0.000 0.229 286 S C 1.885 176.450 174.600 -0.058 0.000 1.030 286 S CA 1.144 59.466 58.200 0.203 0.000 1.002 286 S CB -0.301 62.999 63.200 0.167 0.000 0.829 286 S HN 0.789 nan 8.310 nan 0.000 0.467 287 A N -0.082 122.434 122.820 -0.507 0.000 2.302 287 A HA 0.537 4.824 4.320 -0.055 0.000 0.219 287 A C 1.488 178.845 177.584 -0.379 0.000 1.243 287 A CA 0.674 52.002 52.037 -1.182 0.000 0.856 287 A CB -0.668 17.724 19.000 -1.014 0.000 0.893 287 A HN 0.788 nan 8.150 nan 0.000 0.491 288 G N -1.973 106.765 108.800 -0.103 0.000 2.179 288 G HA2 -0.208 3.719 3.960 -0.055 0.000 0.220 288 G HA3 -0.208 3.719 3.960 -0.055 0.000 0.220 288 G C -0.116 174.673 174.900 -0.185 0.000 0.990 288 G CA -0.039 44.973 45.100 -0.147 0.000 0.646 288 G HN 0.304 nan 8.290 nan 0.000 0.517 289 F N 0.942 120.943 119.950 0.086 0.000 2.399 289 F HA 0.731 5.224 4.527 -0.057 0.000 0.334 289 F C 0.569 176.468 175.800 0.166 0.000 1.097 289 F CA -1.186 56.846 58.000 0.053 0.000 1.076 289 F CB 0.944 39.941 39.000 -0.005 0.000 1.162 289 F HN 0.285 nan 8.300 nan 0.000 0.495 290 Y N 0.512 120.956 120.300 0.241 0.000 2.570 290 Y HA 0.609 5.124 4.550 -0.058 0.000 0.345 290 Y C -1.518 174.294 175.900 -0.148 0.000 1.014 290 Y CA -2.135 55.963 58.100 -0.003 0.000 1.063 290 Y CB 0.521 38.951 38.460 -0.050 0.000 1.272 290 Y HN 0.527 nan 8.280 nan 0.000 0.477 291 Y N 2.931 122.824 120.300 -0.678 0.000 2.316 291 Y HA 0.387 4.904 4.550 -0.055 0.000 0.331 291 Y C 0.860 176.684 175.900 -0.126 0.000 1.083 291 Y CA -1.340 56.445 58.100 -0.524 0.000 1.206 291 Y CB 1.622 39.591 38.460 -0.819 0.000 1.195 291 Y HN 0.697 nan 8.280 nan 0.000 0.497 292 V N 2.667 122.368 119.914 -0.355 0.000 3.649 292 V HA 0.323 4.410 4.120 -0.055 0.000 0.275 292 V C 1.125 176.907 176.094 -0.519 0.000 1.281 292 V CA 0.723 62.846 62.300 -0.295 0.000 1.143 292 V CB -0.356 31.376 31.823 -0.152 0.000 0.892 292 V HN 1.343 nan 8.190 nan 0.000 0.441 293 G N 0.682 108.703 108.800 -1.298 0.000 2.131 293 G HA2 -0.256 3.671 3.960 -0.055 0.000 0.223 293 G HA3 -0.256 3.671 3.960 -0.055 0.000 0.223 293 G C 0.156 174.800 174.900 -0.426 0.000 0.990 293 G CA 0.251 44.792 45.100 -0.933 0.000 0.671 293 G HN 0.904 nan 8.290 nan 0.000 0.521 294 R N 0.164 120.476 120.500 -0.314 0.000 2.532 294 R HA 0.494 4.801 4.340 -0.055 0.000 0.297 294 R C 1.092 177.498 176.300 0.177 0.000 0.984 294 R CA 0.074 56.168 56.100 -0.010 0.000 0.884 294 R CB 0.587 30.867 30.300 -0.033 0.000 1.182 294 R HN 0.095 nan 8.270 nan 0.000 0.442 295 N N 1.928 120.727 118.700 0.165 0.000 1.156 295 N HA -0.295 4.412 4.740 -0.055 0.000 0.125 295 N C -0.258 175.336 175.510 0.141 0.000 0.726 295 N CA 2.089 55.203 53.050 0.107 0.000 0.887 295 N CB -0.746 37.776 38.487 0.058 0.000 1.163 295 N HN 0.902 nan 8.380 nan 0.000 0.564 296 D N 0.896 121.366 120.400 0.116 0.000 2.670 296 D HA 0.213 4.820 4.640 -0.055 0.000 0.255 296 D C -1.001 175.629 176.300 0.550 0.000 1.286 296 D CA -0.277 53.801 54.000 0.131 0.000 0.830 296 D CB -0.585 40.179 40.800 -0.059 0.000 1.065 296 D HN 0.198 nan 8.370 nan 0.000 0.486 297 D N 0.903 121.593 120.400 0.483 0.000 2.348 297 D HA 0.251 4.858 4.640 -0.055 0.000 0.253 297 D C 0.532 177.072 176.300 0.400 0.000 1.161 297 D CA -0.127 54.075 54.000 0.338 0.000 0.876 297 D CB 1.815 42.706 40.800 0.151 0.000 1.160 297 D HN 0.197 nan 8.370 nan 0.000 0.459 298 V N -0.552 119.539 119.914 0.295 0.000 3.074 298 V HA 0.699 4.786 4.120 -0.055 0.000 0.314 298 V C -0.505 175.575 176.094 -0.024 0.000 1.117 298 V CA -0.916 61.454 62.300 0.117 0.000 1.014 298 V CB 2.487 34.400 31.823 0.150 0.000 1.057 298 V HN 0.282 nan 8.190 nan 0.000 0.438 299 K N 0.973 121.225 120.400 -0.246 0.000 2.469 299 K HA 0.608 4.895 4.320 -0.055 0.000 0.254 299 K C -1.385 175.148 176.600 -0.110 0.000 0.939 299 K CA -0.480 55.670 56.287 -0.227 0.000 0.812 299 K CB 2.222 34.464 32.500 -0.429 0.000 1.301 299 K HN 1.011 nan 8.250 nan 0.000 0.433 300 C N 3.558 122.851 119.300 -0.010 0.000 2.527 300 C HA 0.257 4.684 4.460 -0.055 0.000 0.396 300 C C 1.879 176.869 174.990 -0.001 0.000 1.289 300 C CA -0.624 58.297 59.018 -0.161 0.000 2.047 300 C CB -1.117 26.418 27.740 -0.341 0.000 2.568 300 C HN 0.931 nan 8.230 nan 0.000 0.573 301 F N 3.767 123.754 119.950 0.061 0.000 2.293 301 F HA 0.038 4.536 4.527 -0.049 0.000 0.300 301 F C 1.801 177.595 175.800 -0.010 0.000 1.086 301 F CA 1.540 59.591 58.000 0.085 0.000 1.375 301 F CB -0.954 38.006 39.000 -0.067 0.000 1.045 301 F HN 0.610 nan 8.300 nan 0.000 0.516 302 C N 0.845 119.459 119.300 -1.144 0.000 2.611 302 C HA 0.028 4.455 4.460 -0.055 0.000 0.283 302 C C 3.063 177.873 174.990 -0.301 0.000 1.340 302 C CA 0.828 59.353 59.018 -0.823 0.000 1.716 302 C CB -1.065 26.111 27.740 -0.940 0.000 2.134 302 C HN 0.762 nan 8.230 nan 0.000 0.526 303 C N -0.298 118.875 119.300 -0.212 0.000 2.696 303 C HA 0.342 4.769 4.460 -0.055 0.000 0.264 303 C C 1.210 176.112 174.990 -0.148 0.000 1.288 303 C CA 0.741 59.697 59.018 -0.103 0.000 1.717 303 C CB -1.258 26.483 27.740 0.002 0.000 1.893 303 C HN 0.729 nan 8.230 nan 0.000 0.577 304 D N 0.259 120.562 120.400 -0.161 0.000 3.077 304 D HA -0.077 4.530 4.640 -0.055 0.000 0.217 304 D C 0.689 176.816 176.300 -0.289 0.000 1.162 304 D CA 1.289 55.205 54.000 -0.141 0.000 0.943 304 D CB -1.321 39.438 40.800 -0.068 0.000 1.122 304 D HN 0.863 nan 8.370 nan 0.000 0.413 305 G N -0.252 108.191 108.800 -0.594 0.000 2.398 305 G HA2 0.489 4.416 3.960 -0.055 0.000 0.246 305 G HA3 0.489 4.416 3.960 -0.055 0.000 0.246 305 G C 0.606 175.188 174.900 -0.529 0.000 1.289 305 G CA 0.087 44.408 45.100 -1.299 0.000 0.869 305 G HN 0.399 nan 8.290 nan 0.000 0.543 306 G N 0.305 108.984 108.800 -0.202 0.000 2.371 306 G HA2 0.600 4.527 3.960 -0.055 0.000 0.326 306 G HA3 0.600 4.527 3.960 -0.055 0.000 0.326 306 G C -0.671 174.310 174.900 0.135 0.000 1.127 306 G CA -0.670 44.436 45.100 0.010 0.000 0.885 306 G HN 0.616 nan 8.290 nan 0.000 0.477 307 L N 1.064 122.314 121.223 0.045 0.000 2.401 307 L HA 0.751 5.059 4.340 -0.055 0.000 0.266 307 L C 0.155 176.979 176.870 -0.076 0.000 0.991 307 L CA -1.030 53.745 54.840 -0.107 0.000 0.818 307 L CB 2.663 44.570 42.059 -0.253 0.000 1.321 307 L HN 0.902 nan 8.230 nan 0.000 0.413 308 R N 0.317 120.641 120.500 -0.293 0.000 2.870 308 R HA 0.603 4.910 4.340 -0.055 0.000 0.262 308 R C -0.616 175.462 176.300 -0.371 0.000 1.112 308 R CA -0.759 55.245 56.100 -0.161 0.000 0.976 308 R CB 1.017 31.295 30.300 -0.036 0.000 1.261 308 R HN 0.535 nan 8.270 nan 0.000 0.453 309 C N -0.496 118.723 119.300 -0.136 0.000 4.350 309 C HA -0.094 4.333 4.460 -0.055 0.000 0.302 309 C C -0.367 174.532 174.990 -0.152 0.000 1.390 309 C CA 0.099 59.045 59.018 -0.120 0.000 2.016 309 C CB -2.642 25.007 27.740 -0.151 0.000 1.271 309 C HN 0.638 nan 8.230 nan 0.000 0.760 310 W N 1.290 122.604 121.300 0.024 0.000 2.257 310 W HA 0.373 5.005 4.660 -0.046 0.000 0.337 310 W C 0.783 177.325 176.519 0.039 0.000 1.321 310 W CA 0.442 57.819 57.345 0.053 0.000 1.267 310 W CB 0.375 29.904 29.460 0.115 0.000 1.187 310 W HN 0.407 nan 8.180 nan 0.000 0.565 311 E N 1.426 121.780 120.200 0.257 0.000 2.277 311 E HA 0.236 4.554 4.350 -0.055 0.000 0.266 311 E C -0.649 176.059 176.600 0.180 0.000 0.901 311 E CA -1.156 55.341 56.400 0.162 0.000 0.782 311 E CB 1.909 31.667 29.700 0.096 0.000 1.228 311 E HN 0.216 nan 8.360 nan 0.000 0.424 312 S N 0.207 115.981 115.700 0.125 0.000 2.563 312 S HA 0.177 4.614 4.470 -0.055 0.000 0.294 312 S C 1.159 175.829 174.600 0.117 0.000 1.279 312 S CA 1.435 59.701 58.200 0.109 0.000 1.069 312 S CB -0.205 63.040 63.200 0.075 0.000 0.828 312 S HN 0.829 nan 8.310 nan 0.000 0.497 313 G N 4.084 112.957 108.800 0.121 0.000 2.225 313 G HA2 -0.207 3.720 3.960 -0.055 0.000 0.254 313 G HA3 -0.207 3.720 3.960 -0.055 0.000 0.254 313 G C -0.193 174.804 174.900 0.162 0.000 0.988 313 G CA 0.158 45.331 45.100 0.122 0.000 0.625 313 G HN 0.725 nan 8.290 nan 0.000 0.527 314 D N 1.292 121.823 120.400 0.217 0.000 2.455 314 D HA 0.409 5.016 4.640 -0.055 0.000 0.241 314 D C -0.083 176.397 176.300 0.300 0.000 1.138 314 D CA 0.354 54.532 54.000 0.297 0.000 0.877 314 D CB 0.984 42.070 40.800 0.476 0.000 1.187 314 D HN 0.238 nan 8.370 nan 0.000 0.451 315 D N 2.339 122.928 120.400 0.315 0.000 2.392 315 D HA 0.215 4.822 4.640 -0.055 0.000 0.228 315 D C -2.006 174.546 176.300 0.420 0.000 1.074 315 D CA -2.284 51.904 54.000 0.313 0.000 0.838 315 D CB 1.794 42.776 40.800 0.304 0.000 1.067 315 D HN -0.084 nan 8.370 nan 0.000 0.511 316 P HA -0.079 nan 4.420 nan 0.000 0.217 316 P C 1.109 178.758 177.300 0.581 0.000 1.148 316 P CA 1.102 64.475 63.100 0.456 0.000 0.828 316 P CB 0.105 31.869 31.700 0.108 0.000 0.783 317 W N -0.974 120.603 121.300 0.462 0.000 2.381 317 W HA -0.131 4.489 4.660 -0.067 0.000 0.301 317 W C 2.185 179.029 176.519 0.541 0.000 1.205 317 W CA 0.244 57.861 57.345 0.453 0.000 1.285 317 W CB -0.855 28.740 29.460 0.225 0.000 1.133 317 W HN -0.263 nan 8.180 nan 0.000 0.521 318 V N 0.381 120.718 119.914 0.704 0.000 2.358 318 V HA -0.250 3.837 4.120 -0.055 0.000 0.246 318 V C 2.179 178.467 176.094 0.323 0.000 1.047 318 V CA 1.732 64.303 62.300 0.453 0.000 1.035 318 V CB -0.740 31.267 31.823 0.306 0.000 0.658 318 V HN 0.090 nan 8.190 nan 0.000 0.452 319 E N -0.442 119.998 120.200 0.401 0.000 2.110 319 E HA -0.242 4.075 4.350 -0.055 0.000 0.193 319 E C 2.069 178.960 176.600 0.485 0.000 0.988 319 E CA 1.539 58.149 56.400 0.350 0.000 0.804 319 E CB -0.450 29.455 29.700 0.341 0.000 0.745 319 E HN 0.792 nan 8.360 nan 0.000 0.458 320 H N 0.148 119.588 119.070 0.617 0.000 2.353 320 H HA -0.047 4.474 4.556 -0.057 0.000 0.300 320 H C 1.956 177.566 175.328 0.469 0.000 1.090 320 H CA 1.319 57.807 56.048 0.732 0.000 1.327 320 H CB 0.240 30.468 29.762 0.777 0.000 1.383 320 H HN 0.192 nan 8.280 nan 0.000 0.508 321 A N 0.602 123.725 122.820 0.506 0.000 2.014 321 A HA -0.094 4.193 4.320 -0.055 0.000 0.218 321 A C 2.186 179.747 177.584 -0.038 0.000 1.163 321 A CA 1.023 53.188 52.037 0.213 0.000 0.652 321 A CB -0.161 18.908 19.000 0.115 0.000 0.808 321 A HN 0.353 nan 8.150 nan 0.000 0.449 322 K N -1.526 118.759 120.400 -0.192 0.000 2.057 322 K HA -0.159 4.129 4.320 -0.055 0.000 0.206 322 K C 1.621 177.763 176.600 -0.764 0.000 1.050 322 K CA 1.710 57.619 56.287 -0.631 0.000 0.935 322 K CB -0.180 31.700 32.500 -1.034 0.000 0.715 322 K HN 0.778 nan 8.250 nan 0.000 0.439 323 W N -1.272 119.912 121.300 -0.194 0.000 2.808 323 W HA 0.162 4.788 4.660 -0.057 0.000 0.266 323 W C 0.137 176.174 176.519 -0.802 0.000 1.247 323 W CA -0.581 56.419 57.345 -0.576 0.000 1.440 323 W CB 0.557 29.495 29.460 -0.870 0.000 1.040 323 W HN -0.154 nan 8.180 nan 0.000 0.606 324 F N 1.119 121.287 119.950 0.363 0.000 2.564 324 F HA 0.315 4.808 4.527 -0.056 0.000 0.329 324 F C -1.768 174.182 175.800 0.250 0.000 1.458 324 F CA -2.779 55.414 58.000 0.322 0.000 1.117 324 F CB 0.163 39.412 39.000 0.415 0.000 1.383 324 F HN -0.261 nan 8.300 nan 0.000 0.571 325 P HA -0.085 nan 4.420 nan 0.000 0.230 325 P C 0.954 178.328 177.300 0.123 0.000 1.158 325 P CA 0.992 64.170 63.100 0.130 0.000 0.769 325 P CB 0.260 31.976 31.700 0.026 0.000 0.807 326 R N -1.142 119.452 120.500 0.157 0.000 2.317 326 R HA 0.114 4.422 4.340 -0.055 0.000 0.208 326 R C 0.841 177.211 176.300 0.117 0.000 0.914 326 R CA -0.248 55.921 56.100 0.115 0.000 1.060 326 R CB -0.633 29.732 30.300 0.108 0.000 1.015 326 R HN 0.154 nan 8.270 nan 0.000 0.498 327 C N 1.919 121.316 119.300 0.162 0.000 2.633 327 C HA 0.013 4.440 4.460 -0.055 0.000 0.415 327 C C 2.010 177.041 174.990 0.069 0.000 1.393 327 C CA -0.236 58.860 59.018 0.129 0.000 1.700 327 C CB 0.420 28.276 27.740 0.194 0.000 2.541 327 C HN 0.496 nan 8.230 nan 0.000 0.603 328 E N 3.494 123.731 120.200 0.062 0.000 2.152 328 E HA -0.123 4.195 4.350 -0.055 0.000 0.192 328 E C 1.446 178.090 176.600 0.074 0.000 0.983 328 E CA 1.515 57.947 56.400 0.053 0.000 0.818 328 E CB -0.339 29.393 29.700 0.054 0.000 0.758 328 E HN 0.836 nan 8.360 nan 0.000 0.467 329 F N 0.520 120.440 119.950 -0.050 0.000 2.102 329 F HA -0.146 4.342 4.527 -0.064 0.000 0.298 329 F C 1.935 177.750 175.800 0.025 0.000 1.105 329 F CA 1.521 59.526 58.000 0.007 0.000 1.239 329 F CB -0.621 38.347 39.000 -0.054 0.000 0.991 329 F HN 0.214 nan 8.300 nan 0.000 0.474 330 L N 0.820 121.987 121.223 -0.094 0.000 2.013 330 L HA -0.218 4.089 4.340 -0.055 0.000 0.212 330 L C 2.180 178.908 176.870 -0.238 0.000 1.073 330 L CA 2.044 56.762 54.840 -0.203 0.000 0.753 330 L CB -0.924 41.007 42.059 -0.215 0.000 0.890 330 L HN 0.304 nan 8.230 nan 0.000 0.432 331 I N -0.846 119.648 120.570 -0.127 0.000 2.252 331 I HA -0.258 3.879 4.170 -0.055 0.000 0.245 331 I C 2.635 178.659 176.117 -0.156 0.000 1.102 331 I CA 1.178 62.416 61.300 -0.103 0.000 1.385 331 I CB -0.313 37.664 38.000 -0.039 0.000 1.064 331 I HN 0.243 nan 8.210 nan 0.000 0.414 332 R N -0.051 120.353 120.500 -0.161 0.000 2.115 332 R HA -0.096 4.211 4.340 -0.055 0.000 0.230 332 R C 2.184 178.326 176.300 -0.263 0.000 1.111 332 R CA 1.179 57.181 56.100 -0.163 0.000 0.976 332 R CB -0.114 30.134 30.300 -0.087 0.000 0.870 332 R HN 0.306 nan 8.270 nan 0.000 0.445 333 M N -0.072 119.262 119.600 -0.444 0.000 2.287 333 M HA -0.004 4.443 4.480 -0.055 0.000 0.266 333 M C 1.469 177.397 176.300 -0.620 0.000 1.079 333 M CA 1.419 56.394 55.300 -0.542 0.000 1.146 333 M CB -0.067 32.083 32.600 -0.749 0.000 1.374 333 M HN -0.091 nan 8.290 nan 0.000 0.435 334 K N -0.146 119.852 120.400 -0.669 0.000 2.391 334 K HA 0.365 4.652 4.320 -0.055 0.000 0.197 334 K C 0.558 176.943 176.600 -0.358 0.000 1.087 334 K CA 0.598 56.453 56.287 -0.720 0.000 1.012 334 K CB 0.772 32.637 32.500 -1.059 0.000 0.925 334 K HN 0.402 nan 8.250 nan 0.000 0.547 335 G N 2.119 110.787 108.800 -0.219 0.000 2.719 335 G HA2 -0.233 3.694 3.960 -0.055 0.000 0.686 335 G HA3 -0.233 3.694 3.960 -0.055 0.000 0.686 335 G C 0.255 175.143 174.900 -0.021 0.000 1.201 335 G CA -0.058 44.980 45.100 -0.103 0.000 0.768 335 G HN 0.089 nan 8.290 nan 0.000 0.629 336 Q N 0.170 119.955 119.800 -0.025 0.000 2.181 336 Q HA -0.089 4.218 4.340 -0.055 0.000 0.205 336 Q C 2.328 178.319 176.000 -0.015 0.000 0.980 336 Q CA 2.759 58.553 55.803 -0.015 0.000 0.862 336 Q CB -0.157 28.567 28.738 -0.023 0.000 0.905 336 Q HN 0.841 nan 8.270 nan 0.000 0.429 337 E N -1.196 119.000 120.200 -0.007 0.000 2.051 337 E HA -0.215 4.102 4.350 -0.055 0.000 0.192 337 E C 1.693 178.287 176.600 -0.010 0.000 0.991 337 E CA 1.192 57.582 56.400 -0.016 0.000 0.799 337 E CB -0.343 29.357 29.700 -0.001 0.000 0.748 337 E HN 0.492 nan 8.360 nan 0.000 0.449 338 F N 0.922 120.799 119.950 -0.121 0.000 2.102 338 F HA -0.208 4.290 4.527 -0.048 0.000 0.298 338 F C 2.023 177.748 175.800 -0.125 0.000 1.105 338 F CA 1.486 59.411 58.000 -0.125 0.000 1.239 338 F CB -0.383 38.528 39.000 -0.149 0.000 0.991 338 F HN -0.108 nan 8.300 nan 0.000 0.474 339 V N 0.676 120.571 119.914 -0.031 0.000 2.295 339 V HA -0.303 3.784 4.120 -0.055 0.000 0.246 339 V C 2.125 178.078 176.094 -0.235 0.000 1.049 339 V CA 2.202 64.413 62.300 -0.149 0.000 1.024 339 V CB -0.803 31.018 31.823 -0.003 0.000 0.648 339 V HN 0.290 nan 8.190 nan 0.000 0.447 340 D N -0.092 120.197 120.400 -0.185 0.000 2.104 340 D HA -0.177 4.430 4.640 -0.055 0.000 0.194 340 D C 2.259 178.344 176.300 -0.359 0.000 0.994 340 D CA 1.382 55.251 54.000 -0.218 0.000 0.830 340 D CB -0.211 40.488 40.800 -0.169 0.000 0.959 340 D HN 0.543 nan 8.370 nan 0.000 0.452 341 E N -0.060 119.875 120.200 -0.441 0.000 2.058 341 E HA -0.145 4.172 4.350 -0.055 0.000 0.194 341 E C 2.115 178.403 176.600 -0.520 0.000 0.997 341 E CA 0.496 56.510 56.400 -0.644 0.000 0.801 341 E CB 0.026 29.431 29.700 -0.492 0.000 0.746 341 E HN 0.242 nan 8.360 nan 0.000 0.450 342 I N 1.224 121.488 120.570 -0.509 0.000 2.454 342 I HA -0.198 3.939 4.170 -0.055 0.000 0.254 342 I C 1.914 177.836 176.117 -0.325 0.000 1.156 342 I CA 1.227 62.270 61.300 -0.429 0.000 1.433 342 I CB -0.787 36.901 38.000 -0.520 0.000 1.082 342 I HN 0.103 nan 8.210 nan 0.000 0.432 343 Q N 0.454 120.074 119.800 -0.301 0.000 2.365 343 Q HA 0.167 4.474 4.340 -0.055 0.000 0.203 343 Q C 1.345 177.226 176.000 -0.199 0.000 0.929 343 Q CA 0.627 56.292 55.803 -0.229 0.000 0.948 343 Q CB 0.181 28.812 28.738 -0.179 0.000 1.043 343 Q HN 0.624 nan 8.270 nan 0.000 0.505 344 G N 1.935 110.587 108.800 -0.246 0.000 2.137 344 G HA2 -0.275 3.652 3.960 -0.055 0.000 0.237 344 G HA3 -0.275 3.652 3.960 -0.055 0.000 0.237 344 G C 0.026 174.832 174.900 -0.157 0.000 1.002 344 G CA 0.281 45.287 45.100 -0.157 0.000 0.702 344 G HN 0.235 nan 8.290 nan 0.000 0.515 345 R N -0.172 120.143 120.500 -0.309 0.000 2.343 345 R HA 0.748 5.056 4.340 -0.055 0.000 0.320 345 R C -0.561 175.511 176.300 -0.379 0.000 0.956 345 R CA -0.981 54.992 56.100 -0.212 0.000 0.836 345 R CB 0.447 30.661 30.300 -0.144 0.000 1.151 345 R HN 0.192 nan 8.270 nan 0.000 0.450 346 Y N 0.000 120.276 120.300 -0.040 0.000 2.660 346 Y HA 0.000 4.517 4.550 -0.055 0.000 0.201 346 Y CA 0.000 58.080 58.100 -0.033 0.000 1.940 346 Y CB 0.000 38.441 38.460 -0.031 0.000 1.050 346 Y HN 0.000 nan 8.280 nan 0.000 0.758