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 2gib_1_B DATA FIRST_RESID 274 DATA SEQUENCE AFGRRGPEQT QGNFGDQDLI RQGTDYKHWP QIAQFAPSAS AFFGMSRIGM DATA SEQUENCE EVTPSGTWLT YHGAIKLDDK DPQFKDNVIL LNKHIDAYKT FPPTEP 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 274 A HA 0.000 nan 4.320 nan 0.000 0.244 274 A C 0.000 177.594 177.584 0.017 0.000 1.274 274 A CA 0.000 52.037 52.037 0.000 0.000 0.836 274 A CB 0.000 18.992 19.000 -0.012 0.000 0.831 275 F N 1.368 121.334 119.950 0.027 0.000 2.668 275 F HA 0.564 5.090 4.527 -0.001 0.000 0.301 275 F C 1.630 177.454 175.800 0.040 0.000 1.106 275 F CA 0.486 58.512 58.000 0.044 0.000 1.289 275 F CB -0.558 38.477 39.000 0.060 0.000 1.006 275 F HN 1.946 nan 8.300 nan 0.000 0.535 276 G N -0.484 108.333 108.800 0.029 0.000 2.760 276 G HA2 0.381 4.341 3.960 -0.001 0.000 0.246 276 G HA3 0.381 4.341 3.960 -0.001 0.000 0.246 276 G C 0.017 174.929 174.900 0.019 0.000 1.359 276 G CA 0.026 45.139 45.100 0.021 0.000 0.861 276 G HN 2.222 nan 8.290 nan 0.000 0.541 277 R N 0.644 121.148 120.500 0.007 0.000 2.570 277 R HA 0.523 4.862 4.340 -0.001 0.000 0.277 277 R C 1.109 177.380 176.300 -0.049 0.000 1.039 277 R CA 0.801 56.903 56.100 0.002 0.000 1.065 277 R CB -0.202 30.093 30.300 -0.008 0.000 0.964 277 R HN 0.903 nan 8.270 nan 0.000 0.428 278 R N 0.843 121.318 120.500 -0.041 0.000 2.590 278 R HA 0.550 4.889 4.340 -0.001 0.000 0.274 278 R C 0.547 176.494 176.300 -0.588 0.000 1.061 278 R CA 0.567 56.552 56.100 -0.193 0.000 1.081 278 R CB 0.625 30.898 30.300 -0.045 0.000 0.984 278 R HN 1.042 nan 8.270 nan 0.000 0.448 279 G N 1.623 109.919 108.800 -0.840 0.000 2.428 279 G HA2 0.275 4.235 3.960 -0.001 0.000 0.304 279 G HA3 0.275 4.235 3.960 -0.001 0.000 0.304 279 G C -2.583 171.917 174.900 -0.666 0.000 1.303 279 G CA -0.639 43.779 45.100 -1.136 0.000 0.825 279 G HN 0.310 nan 8.290 nan 0.000 0.484 280 P HA 0.201 nan 4.420 nan 0.000 0.251 280 P C -0.031 177.239 177.300 -0.051 0.000 1.223 280 P CA 0.339 63.417 63.100 -0.036 0.000 0.796 280 P CB 0.553 32.295 31.700 0.069 0.000 1.068 281 E N 0.597 120.745 120.200 -0.087 0.000 2.373 281 E HA 0.058 4.407 4.350 -0.001 0.000 0.263 281 E C 1.392 177.950 176.600 -0.069 0.000 1.073 281 E CA -0.272 56.087 56.400 -0.068 0.000 0.894 281 E CB 0.668 30.327 29.700 -0.068 0.000 1.008 281 E HN 0.046 nan 8.360 nan 0.000 0.420 282 Q N 0.553 120.308 119.800 -0.075 0.000 2.234 282 Q HA -0.107 4.232 4.340 -0.001 0.000 0.206 282 Q C 1.715 177.654 176.000 -0.103 0.000 0.980 282 Q CA 1.809 57.557 55.803 -0.092 0.000 0.869 282 Q CB -0.417 28.253 28.738 -0.112 0.000 0.912 282 Q HN 0.711 nan 8.270 nan 0.000 0.436 283 T N -3.151 111.346 114.554 -0.096 0.000 3.129 283 T HA 0.115 4.464 4.350 -0.001 0.000 0.251 283 T C 0.668 175.349 174.700 -0.032 0.000 1.117 283 T CA -0.016 62.037 62.100 -0.078 0.000 1.034 283 T CB 0.231 69.055 68.868 -0.073 0.000 0.968 283 T HN 0.083 nan 8.240 nan 0.000 0.526 284 Q N 0.620 120.393 119.800 -0.045 0.000 2.235 284 Q HA 0.608 4.947 4.340 -0.001 0.000 0.256 284 Q C 0.270 176.259 176.000 -0.019 0.000 0.951 284 Q CA -0.984 54.793 55.803 -0.043 0.000 0.890 284 Q CB 1.704 30.379 28.738 -0.104 0.000 1.279 284 Q HN 0.480 nan 8.270 nan 0.000 0.444 285 G N 1.040 109.848 108.800 0.013 0.000 2.503 285 G HA2 0.097 4.056 3.960 -0.001 0.000 0.257 285 G HA3 0.097 4.056 3.960 -0.001 0.000 0.257 285 G C 0.297 175.225 174.900 0.047 0.000 1.214 285 G CA -0.449 44.690 45.100 0.065 0.000 0.839 285 G HN 0.815 nan 8.290 nan 0.000 0.559 286 N N 0.262 119.040 118.700 0.131 0.000 2.171 286 N HA 0.079 4.819 4.740 -0.001 0.000 0.212 286 N C -0.449 175.233 175.510 0.287 0.000 1.184 286 N CA -0.521 52.636 53.050 0.178 0.000 0.888 286 N CB 0.365 38.987 38.487 0.225 0.000 1.038 286 N HN 0.319 nan 8.380 nan 0.000 0.517 287 F N 1.598 121.632 119.950 0.140 0.000 2.415 287 F HA 0.631 5.157 4.527 -0.001 0.000 0.348 287 F C 0.392 176.309 175.800 0.194 0.000 1.119 287 F CA 0.365 58.467 58.000 0.170 0.000 1.069 287 F CB 1.155 40.248 39.000 0.155 0.000 1.124 287 F HN 0.263 nan 8.300 nan 0.000 0.472 288 G N 4.962 113.634 108.800 -0.214 0.000 2.957 288 G HA2 0.152 4.111 3.960 -0.001 0.000 0.636 288 G HA3 0.152 4.111 3.960 -0.001 0.000 0.636 288 G C -1.695 173.328 174.900 0.205 0.000 1.401 288 G CA -0.696 44.403 45.100 -0.002 0.000 0.941 288 G HN 0.924 nan 8.290 nan 0.000 0.610 289 D N 1.129 121.689 120.400 0.266 0.000 2.414 289 D HA 0.315 4.954 4.640 -0.001 0.000 0.251 289 D C 1.336 177.694 176.300 0.096 0.000 1.252 289 D CA -0.394 53.743 54.000 0.229 0.000 0.999 289 D CB 0.672 41.445 40.800 -0.045 0.000 1.093 289 D HN 0.240 nan 8.370 nan 0.000 0.515 290 Q N -0.541 119.176 119.800 -0.139 0.000 2.224 290 Q HA -0.106 4.233 4.340 -0.001 0.000 0.203 290 Q C 1.157 177.056 176.000 -0.169 0.000 0.970 290 Q CA 1.182 56.776 55.803 -0.348 0.000 0.865 290 Q CB -0.186 28.225 28.738 -0.545 0.000 0.922 290 Q HN 0.548 nan 8.270 nan 0.000 0.445 291 D N 0.397 120.737 120.400 -0.101 0.000 2.117 291 D HA -0.137 4.502 4.640 -0.001 0.000 0.197 291 D C 1.931 178.115 176.300 -0.194 0.000 0.987 291 D CA 0.563 54.528 54.000 -0.059 0.000 0.829 291 D CB -0.140 40.713 40.800 0.088 0.000 0.961 291 D HN 0.130 nan 8.370 nan 0.000 0.460 292 L N 0.722 121.710 121.223 -0.391 0.000 2.093 292 L HA -0.032 4.307 4.340 -0.001 0.000 0.208 292 L C 2.062 178.827 176.870 -0.174 0.000 1.085 292 L CA 1.153 55.734 54.840 -0.432 0.000 0.755 292 L CB -0.407 41.380 42.059 -0.454 0.000 0.904 292 L HN -0.017 nan 8.230 nan 0.000 0.435 293 I N -0.853 119.657 120.570 -0.100 0.000 2.179 293 I HA -0.296 3.874 4.170 -0.001 0.000 0.242 293 I C 2.634 178.706 176.117 -0.075 0.000 1.088 293 I CA 1.236 62.500 61.300 -0.061 0.000 1.357 293 I CB -0.340 37.638 38.000 -0.037 0.000 1.051 293 I HN 0.214 nan 8.210 nan 0.000 0.409 294 R N 0.256 120.706 120.500 -0.083 0.000 2.075 294 R HA -0.149 4.191 4.340 -0.001 0.000 0.232 294 R C 2.098 178.373 176.300 -0.042 0.000 1.126 294 R CA 1.383 57.447 56.100 -0.060 0.000 0.963 294 R CB -0.152 30.115 30.300 -0.055 0.000 0.858 294 R HN 0.517 nan 8.270 nan 0.000 0.435 295 Q N -1.062 118.719 119.800 -0.032 0.000 2.392 295 Q HA 0.171 4.510 4.340 -0.001 0.000 0.219 295 Q C 0.961 176.934 176.000 -0.044 0.000 0.895 295 Q CA 0.259 56.063 55.803 0.001 0.000 0.929 295 Q CB 1.035 29.830 28.738 0.094 0.000 1.077 295 Q HN 0.387 nan 8.270 nan 0.000 0.532 296 G N 1.582 110.314 108.800 -0.113 0.000 2.596 296 G HA2 -0.450 3.509 3.960 -0.001 0.000 0.295 296 G HA3 -0.450 3.509 3.960 -0.001 0.000 0.295 296 G C 0.868 175.564 174.900 -0.340 0.000 1.240 296 G CA 0.953 45.906 45.100 -0.246 0.000 0.985 296 G HN 0.400 nan 8.290 nan 0.000 0.555 297 T N -1.811 112.480 114.554 -0.439 0.000 3.051 297 T HA 0.065 4.415 4.350 -0.001 0.000 0.269 297 T C 1.458 176.120 174.700 -0.063 0.000 1.127 297 T CA 1.961 63.759 62.100 -0.504 0.000 1.107 297 T CB -0.037 68.627 68.868 -0.340 0.000 0.898 297 T HN 0.463 nan 8.240 nan 0.000 0.517 298 D N 0.120 120.510 120.400 -0.018 0.000 2.347 298 D HA 0.039 4.679 4.640 -0.001 0.000 0.213 298 D C 0.291 176.667 176.300 0.128 0.000 0.985 298 D CA 0.064 54.097 54.000 0.054 0.000 0.879 298 D CB -0.255 40.559 40.800 0.024 0.000 0.919 298 D HN 0.500 nan 8.370 nan 0.000 0.526 299 Y N 2.263 122.579 120.300 0.028 0.000 2.810 299 Y HA 0.017 4.566 4.550 -0.001 0.000 0.332 299 Y C 1.624 177.583 175.900 0.099 0.000 1.243 299 Y CA 0.093 58.239 58.100 0.078 0.000 1.537 299 Y CB 0.529 39.069 38.460 0.133 0.000 1.265 299 Y HN -0.096 nan 8.280 nan 0.000 0.572 300 K N 3.810 123.928 120.400 -0.470 0.000 2.160 300 K HA -0.195 4.124 4.320 -0.001 0.000 0.206 300 K C 1.147 177.371 176.600 -0.627 0.000 1.047 300 K CA 2.439 58.399 56.287 -0.544 0.000 0.930 300 K CB -1.177 30.961 32.500 -0.604 0.000 0.720 300 K HN 1.006 nan 8.250 nan 0.000 0.450 301 H N -2.657 115.954 119.070 -0.765 0.000 2.505 301 H HA 0.173 4.729 4.556 -0.001 0.000 0.289 301 H C 1.452 176.796 175.328 0.026 0.000 1.052 301 H CA -0.584 55.269 56.048 -0.325 0.000 1.156 301 H CB 0.139 29.784 29.762 -0.195 0.000 1.507 301 H HN 0.603 nan 8.280 nan 0.000 0.548 302 W N 2.656 123.991 121.300 0.059 0.000 2.358 302 W HA -0.091 4.569 4.660 -0.000 0.000 0.303 302 W C -1.477 175.119 176.519 0.128 0.000 1.208 302 W CA 0.815 58.294 57.345 0.223 0.000 1.274 302 W CB -0.897 28.693 29.460 0.216 0.000 1.138 302 W HN 0.213 nan 8.180 nan 0.000 0.515 303 P HA -0.257 nan 4.420 nan 0.000 0.216 303 P C 1.619 178.765 177.300 -0.257 0.000 1.153 303 P CA 2.381 65.329 63.100 -0.254 0.000 0.858 303 P CB -0.494 31.159 31.700 -0.078 0.000 0.789 304 Q N -0.792 118.945 119.800 -0.104 0.000 2.224 304 Q HA -0.116 4.224 4.340 -0.001 0.000 0.203 304 Q C 1.924 177.913 176.000 -0.018 0.000 0.970 304 Q CA 1.028 56.800 55.803 -0.051 0.000 0.865 304 Q CB -0.395 28.384 28.738 0.069 0.000 0.922 304 Q HN 0.228 nan 8.270 nan 0.000 0.445 305 I N 0.022 120.568 120.570 -0.041 0.000 2.277 305 I HA -0.171 3.999 4.170 -0.001 0.000 0.243 305 I C 2.336 178.281 176.117 -0.286 0.000 1.094 305 I CA 0.863 62.160 61.300 -0.006 0.000 1.393 305 I CB -0.341 37.678 38.000 0.030 0.000 1.078 305 I HN 0.185 nan 8.210 nan 0.000 0.417 306 A N 0.989 123.343 122.820 -0.778 0.000 2.019 306 A HA -0.259 4.060 4.320 -0.001 0.000 0.219 306 A C 2.289 179.630 177.584 -0.405 0.000 1.164 306 A CA 1.704 53.275 52.037 -0.776 0.000 0.644 306 A CB -0.847 17.516 19.000 -1.061 0.000 0.805 306 A HN 0.667 nan 8.150 nan 0.000 0.449 307 Q N -1.694 117.851 119.800 -0.425 0.000 2.297 307 Q HA -0.163 4.177 4.340 -0.001 0.000 0.208 307 Q C 1.145 176.874 176.000 -0.453 0.000 0.981 307 Q CA 1.709 57.245 55.803 -0.446 0.000 0.876 307 Q CB -0.498 27.900 28.738 -0.566 0.000 0.921 307 Q HN 0.579 nan 8.270 nan 0.000 0.446 308 F N 1.072 120.947 119.950 -0.124 0.000 2.754 308 F HA 0.365 4.891 4.527 -0.001 0.000 0.297 308 F C 1.146 176.900 175.800 -0.078 0.000 1.122 308 F CA -0.143 57.810 58.000 -0.077 0.000 1.400 308 F CB 0.029 38.993 39.000 -0.061 0.000 1.117 308 F HN 0.067 nan 8.300 nan 0.000 0.587 309 A N 2.708 125.533 122.820 0.009 0.000 2.488 309 A HA 0.336 4.655 4.320 -0.001 0.000 0.249 309 A C -1.904 175.685 177.584 0.009 0.000 1.083 309 A CA -1.110 50.924 52.037 -0.004 0.000 0.768 309 A CB -0.704 18.270 19.000 -0.044 0.000 1.017 309 A HN -0.013 nan 8.150 nan 0.000 0.496 310 P HA 0.174 nan 4.420 nan 0.000 0.275 310 P C 0.215 177.536 177.300 0.035 0.000 1.227 310 P CA -0.142 62.995 63.100 0.062 0.000 0.781 310 P CB 0.902 32.684 31.700 0.136 0.000 0.906 311 S N 1.585 117.309 115.700 0.040 0.000 2.580 311 S HA 0.195 4.664 4.470 -0.001 0.000 0.266 311 S C 1.645 176.297 174.600 0.086 0.000 1.354 311 S CA -0.014 58.210 58.200 0.041 0.000 1.008 311 S CB 0.146 63.372 63.200 0.042 0.000 0.898 311 S HN 0.581 nan 8.310 nan 0.000 0.555 312 A N 1.874 124.745 122.820 0.086 0.000 1.917 312 A HA -0.100 4.220 4.320 -0.001 0.000 0.219 312 A C 2.437 180.194 177.584 0.289 0.000 1.182 312 A CA 2.254 54.404 52.037 0.188 0.000 0.633 312 A CB -1.668 17.430 19.000 0.165 0.000 0.819 312 A HN 0.854 nan 8.150 nan 0.000 0.448 313 S N -0.556 115.253 115.700 0.181 0.000 2.368 313 S HA -0.005 4.464 4.470 -0.001 0.000 0.225 313 S C 2.301 176.998 174.600 0.161 0.000 1.030 313 S CA 1.186 59.486 58.200 0.165 0.000 0.999 313 S CB -0.436 62.820 63.200 0.093 0.000 0.844 313 S HN 0.824 nan 8.310 nan 0.000 0.459 314 A N 0.687 123.584 122.820 0.129 0.000 1.930 314 A HA -0.008 4.311 4.320 -0.001 0.000 0.217 314 A C 1.873 179.515 177.584 0.097 0.000 1.175 314 A CA 1.140 53.234 52.037 0.095 0.000 0.627 314 A CB -0.779 18.266 19.000 0.076 0.000 0.815 314 A HN 0.487 nan 8.150 nan 0.000 0.443 315 F N -0.360 119.562 119.950 -0.047 0.000 2.075 315 F HA -0.148 4.379 4.527 -0.000 0.000 0.297 315 F C 1.796 177.458 175.800 -0.229 0.000 1.113 315 F CA 1.761 59.651 58.000 -0.184 0.000 1.218 315 F CB -0.397 38.420 39.000 -0.305 0.000 0.984 315 F HN 0.205 nan 8.300 nan 0.000 0.472 316 F N 0.238 120.215 119.950 0.045 0.000 2.407 316 F HA 0.104 4.630 4.527 -0.001 0.000 0.299 316 F C 2.503 178.253 175.800 -0.084 0.000 1.097 316 F CA 1.068 59.027 58.000 -0.070 0.000 1.422 316 F CB -1.035 37.996 39.000 0.051 0.000 1.067 316 F HN 0.065 nan 8.300 nan 0.000 0.539 317 G N -0.830 108.031 108.800 0.102 0.000 2.426 317 G HA2 -0.092 3.868 3.960 -0.001 0.000 0.214 317 G HA3 -0.092 3.868 3.960 -0.001 0.000 0.214 317 G C 1.611 176.504 174.900 -0.013 0.000 1.156 317 G CA 0.264 45.395 45.100 0.051 0.000 0.802 317 G HN 0.228 nan 8.290 nan 0.000 0.534 318 M N 0.766 120.334 119.600 -0.053 0.000 2.466 318 M HA 0.168 4.648 4.480 -0.001 0.000 0.265 318 M C 0.901 177.119 176.300 -0.137 0.000 1.122 318 M CA 0.175 55.431 55.300 -0.072 0.000 1.157 318 M CB 0.315 32.890 32.600 -0.043 0.000 1.352 318 M HN -0.033 nan 8.290 nan 0.000 0.464 319 S N 0.820 116.369 115.700 -0.251 0.000 2.603 319 S HA 0.292 4.761 4.470 -0.001 0.000 0.268 319 S C 0.198 174.617 174.600 -0.302 0.000 1.317 319 S CA -0.524 57.476 58.200 -0.335 0.000 1.012 319 S CB 0.627 63.457 63.200 -0.617 0.000 0.926 319 S HN 0.267 nan 8.310 nan 0.000 0.539 320 R N 1.576 121.833 120.500 -0.404 0.000 2.196 320 R HA 0.355 4.695 4.340 -0.001 0.000 0.340 320 R C -0.661 175.487 176.300 -0.253 0.000 1.043 320 R CA -0.276 55.598 56.100 -0.377 0.000 0.883 320 R CB 0.227 30.121 30.300 -0.676 0.000 1.078 320 R HN 0.420 nan 8.270 nan 0.000 0.462 321 I N 1.777 122.275 120.570 -0.119 0.000 2.437 321 I HA 0.512 4.682 4.170 -0.001 0.000 0.298 321 I C 0.839 176.985 176.117 0.047 0.000 0.984 321 I CA -0.323 60.966 61.300 -0.018 0.000 1.214 321 I CB 1.584 39.614 38.000 0.049 0.000 1.365 321 I HN 0.691 nan 8.210 nan 0.000 0.469 322 G N 5.023 113.881 108.800 0.097 0.000 2.708 322 G HA2 0.717 4.677 3.960 -0.001 0.000 0.289 322 G HA3 0.717 4.677 3.960 -0.001 0.000 0.289 322 G C -1.654 173.327 174.900 0.136 0.000 1.416 322 G CA -0.632 44.528 45.100 0.101 0.000 0.829 322 G HN 0.483 nan 8.290 nan 0.000 0.480 323 M N 0.327 120.000 119.600 0.122 0.000 2.386 323 M HA 0.611 5.090 4.480 -0.001 0.000 0.293 323 M C -1.644 174.737 176.300 0.135 0.000 1.120 323 M CA -0.501 54.886 55.300 0.145 0.000 0.909 323 M CB 2.372 35.046 32.600 0.123 0.000 1.661 323 M HN 0.572 nan 8.290 nan 0.000 0.452 324 E N 2.729 123.039 120.200 0.182 0.000 2.340 324 E HA 0.594 4.944 4.350 -0.001 0.000 0.273 324 E C -1.586 175.147 176.600 0.223 0.000 0.891 324 E CA -1.070 55.427 56.400 0.162 0.000 0.757 324 E CB 3.179 32.946 29.700 0.113 0.000 1.231 324 E HN 0.470 nan 8.360 nan 0.000 0.439 325 V N 2.032 122.044 119.914 0.163 0.000 2.378 325 V HA 0.424 4.543 4.120 -0.001 0.000 0.288 325 V C 0.131 176.318 176.094 0.155 0.000 1.016 325 V CA -0.429 61.972 62.300 0.169 0.000 0.840 325 V CB 1.224 33.110 31.823 0.104 0.000 0.994 325 V HN 0.888 nan 8.190 nan 0.000 0.431 326 T N 2.330 117.016 114.554 0.220 0.000 2.858 326 T HA 0.550 4.899 4.350 -0.001 0.000 0.285 326 T C -2.135 172.659 174.700 0.156 0.000 1.052 326 T CA -2.002 60.191 62.100 0.156 0.000 1.009 326 T CB 2.032 70.975 68.868 0.126 0.000 1.241 326 T HN 0.314 nan 8.240 nan 0.000 0.542 327 P HA -0.018 nan 4.420 nan 0.000 0.223 327 P C 1.329 178.706 177.300 0.128 0.000 1.144 327 P CA 1.007 64.165 63.100 0.097 0.000 0.783 327 P CB -0.029 31.712 31.700 0.067 0.000 0.771 328 S N -2.773 113.057 115.700 0.216 0.000 2.535 328 S HA 0.471 4.940 4.470 -0.001 0.000 0.214 328 S C 1.024 175.728 174.600 0.173 0.000 0.980 328 S CA 0.318 58.657 58.200 0.232 0.000 0.907 328 S CB -0.109 63.307 63.200 0.360 0.000 0.790 328 S HN 0.315 nan 8.310 nan 0.000 0.510 329 G N 0.023 108.932 108.800 0.183 0.000 2.302 329 G HA2 0.250 4.209 3.960 -0.001 0.000 0.264 329 G HA3 0.250 4.209 3.960 -0.001 0.000 0.264 329 G C -1.279 173.643 174.900 0.037 0.000 1.335 329 G CA -0.436 44.666 45.100 0.005 0.000 0.982 329 G HN 0.265 nan 8.290 nan 0.000 0.473 330 T N 0.573 115.049 114.554 -0.129 0.000 2.797 330 T HA 0.620 4.969 4.350 -0.001 0.000 0.279 330 T C -1.275 173.335 174.700 -0.151 0.000 0.991 330 T CA 0.124 62.220 62.100 -0.007 0.000 0.979 330 T CB 1.154 70.023 68.868 0.001 0.000 0.943 330 T HN 0.471 nan 8.240 nan 0.000 0.444 331 W N 2.268 123.604 121.300 0.059 0.000 2.736 331 W HA 0.650 5.309 4.660 -0.001 0.000 0.335 331 W C -0.834 175.744 176.519 0.098 0.000 1.059 331 W CA -0.942 56.449 57.345 0.075 0.000 1.226 331 W CB 1.240 30.737 29.460 0.061 0.000 1.416 331 W HN 0.372 nan 8.180 nan 0.000 0.505 332 L N 3.982 125.414 121.223 0.349 0.000 2.262 332 L HA 0.541 4.880 4.340 -0.001 0.000 0.288 332 L C 0.434 177.527 176.870 0.372 0.000 1.035 332 L CA -0.109 54.918 54.840 0.312 0.000 0.820 332 L CB 0.273 42.506 42.059 0.291 0.000 1.204 332 L HN 0.455 nan 8.230 nan 0.000 0.424 333 T N 2.030 116.755 114.554 0.285 0.000 2.922 333 T HA 0.653 5.002 4.350 -0.001 0.000 0.285 333 T C -0.538 174.313 174.700 0.251 0.000 1.005 333 T CA -0.408 61.820 62.100 0.213 0.000 1.061 333 T CB 1.237 70.169 68.868 0.106 0.000 1.007 333 T HN 0.529 nan 8.240 nan 0.000 0.502 334 Y N -0.710 119.645 120.300 0.093 0.000 2.544 334 Y HA 0.750 5.299 4.550 -0.001 0.000 0.342 334 Y C -0.644 175.298 175.900 0.070 0.000 1.062 334 Y CA -1.320 56.768 58.100 -0.020 0.000 1.023 334 Y CB 1.441 39.850 38.460 -0.085 0.000 1.308 334 Y HN 1.137 nan 8.280 nan 0.000 0.457 335 H N 0.402 119.470 119.070 -0.003 0.000 3.042 335 H HA 0.864 5.419 4.556 -0.001 0.000 0.346 335 H C -1.180 174.145 175.328 -0.006 0.000 1.294 335 H CA -0.800 55.233 56.048 -0.025 0.000 1.141 335 H CB 1.735 31.452 29.762 -0.074 0.000 1.872 335 H HN 1.460 nan 8.280 nan 0.000 0.541 336 G N -0.345 108.548 108.800 0.153 0.000 2.340 336 G HA2 0.606 4.565 3.960 -0.001 0.000 0.299 336 G HA3 0.606 4.565 3.960 -0.001 0.000 0.299 336 G C -2.044 172.909 174.900 0.089 0.000 1.291 336 G CA -0.226 44.904 45.100 0.051 0.000 0.841 336 G HN 1.056 nan 8.290 nan 0.000 0.500 337 A N -0.510 122.342 122.820 0.054 0.000 2.488 337 A HA 0.737 5.056 4.320 -0.001 0.000 0.295 337 A C -1.149 176.462 177.584 0.045 0.000 1.045 337 A CA -0.449 51.621 52.037 0.054 0.000 0.703 337 A CB 1.043 20.073 19.000 0.051 0.000 1.271 337 A HN 0.893 nan 8.150 nan 0.000 0.400 338 I N 2.141 122.741 120.570 0.051 0.000 2.339 338 I HA 0.307 4.476 4.170 -0.001 0.000 0.290 338 I C 0.397 176.551 176.117 0.062 0.000 0.994 338 I CA -0.469 60.870 61.300 0.065 0.000 1.191 338 I CB 1.772 39.829 38.000 0.094 0.000 1.343 338 I HN 0.638 nan 8.210 nan 0.000 0.458 339 K N 6.449 126.888 120.400 0.065 0.000 2.316 339 K HA 0.302 4.621 4.320 -0.001 0.000 0.289 339 K C -0.743 175.916 176.600 0.099 0.000 1.070 339 K CA -0.696 55.628 56.287 0.061 0.000 0.928 339 K CB 0.583 33.106 32.500 0.038 0.000 1.039 339 K HN 0.392 nan 8.250 nan 0.000 0.480 340 L N 3.541 124.836 121.223 0.120 0.000 2.426 340 L HA 0.003 4.342 4.340 -0.001 0.000 0.271 340 L C 0.393 177.338 176.870 0.125 0.000 1.169 340 L CA 0.460 55.428 54.840 0.213 0.000 0.836 340 L CB 0.525 42.773 42.059 0.315 0.000 1.112 340 L HN 0.572 nan 8.230 nan 0.000 0.465 341 D N 1.440 121.932 120.400 0.154 0.000 2.374 341 D HA 0.029 4.668 4.640 -0.001 0.000 0.240 341 D C 0.389 176.590 176.300 -0.165 0.000 1.229 341 D CA -0.281 53.725 54.000 0.009 0.000 0.895 341 D CB 0.584 41.418 40.800 0.057 0.000 1.046 341 D HN 0.556 nan 8.370 nan 0.000 0.498 342 D N 1.557 121.655 120.400 -0.504 0.000 2.336 342 D HA -0.101 4.538 4.640 -0.001 0.000 0.229 342 D C 1.059 177.087 176.300 -0.454 0.000 1.061 342 D CA 0.237 53.581 54.000 -1.093 0.000 0.875 342 D CB 0.106 39.964 40.800 -1.569 0.000 0.904 342 D HN 0.307 nan 8.370 nan 0.000 0.525 343 K N -0.421 119.854 120.400 -0.208 0.000 2.367 343 K HA 0.063 4.383 4.320 -0.001 0.000 0.194 343 K C 0.242 176.834 176.600 -0.013 0.000 1.027 343 K CA -0.327 55.908 56.287 -0.086 0.000 1.075 343 K CB 0.001 32.464 32.500 -0.062 0.000 0.845 343 K HN -0.029 nan 8.250 nan 0.000 0.529 344 D N 2.056 122.469 120.400 0.021 0.000 2.417 344 D HA 0.051 4.690 4.640 -0.001 0.000 0.250 344 D C -1.533 174.839 176.300 0.119 0.000 1.166 344 D CA -2.111 51.938 54.000 0.080 0.000 0.881 344 D CB 1.303 42.180 40.800 0.128 0.000 1.164 344 D HN -0.057 nan 8.370 nan 0.000 0.467 345 P HA -0.105 nan 4.420 nan 0.000 0.223 345 P C 0.468 177.833 177.300 0.108 0.000 1.144 345 P CA 1.025 64.177 63.100 0.085 0.000 0.783 345 P CB 0.274 32.006 31.700 0.053 0.000 0.771 346 Q N -2.828 117.046 119.800 0.123 0.000 2.319 346 Q HA 0.130 4.470 4.340 -0.001 0.000 0.202 346 Q C 1.294 177.393 176.000 0.165 0.000 0.896 346 Q CA -0.139 55.733 55.803 0.115 0.000 0.942 346 Q CB -0.788 28.003 28.738 0.089 0.000 1.083 346 Q HN 0.139 nan 8.270 nan 0.000 0.510 347 F N 1.923 121.912 119.950 0.065 0.000 2.043 347 F HA -0.348 4.178 4.527 -0.001 0.000 0.297 347 F C 2.254 178.085 175.800 0.053 0.000 1.118 347 F CA 2.628 60.671 58.000 0.072 0.000 1.202 347 F CB -0.526 38.505 39.000 0.051 0.000 0.965 347 F HN 0.105 nan 8.300 nan 0.000 0.482 348 K N 0.249 120.567 120.400 -0.137 0.000 2.063 348 K HA -0.190 4.129 4.320 -0.001 0.000 0.208 348 K C 1.812 178.284 176.600 -0.214 0.000 1.048 348 K CA 2.037 58.157 56.287 -0.279 0.000 0.928 348 K CB -1.510 30.953 32.500 -0.062 0.000 0.713 348 K HN 0.615 nan 8.250 nan 0.000 0.442 349 D N 0.238 120.582 120.400 -0.093 0.000 2.149 349 D HA -0.108 4.532 4.640 -0.001 0.000 0.201 349 D C 1.740 178.007 176.300 -0.054 0.000 0.972 349 D CA 1.305 55.267 54.000 -0.063 0.000 0.835 349 D CB -0.303 40.483 40.800 -0.023 0.000 0.966 349 D HN 0.651 nan 8.370 nan 0.000 0.476 350 N N 0.505 119.197 118.700 -0.013 0.000 2.104 350 N HA -0.131 4.608 4.740 -0.001 0.000 0.190 350 N C 2.007 177.467 175.510 -0.084 0.000 1.024 350 N CA 0.737 53.826 53.050 0.065 0.000 0.853 350 N CB 0.078 38.721 38.487 0.260 0.000 1.008 350 N HN -0.045 nan 8.380 nan 0.000 0.424 351 V N 1.419 121.178 119.914 -0.257 0.000 2.307 351 V HA -0.196 3.923 4.120 -0.001 0.000 0.245 351 V C 2.086 178.085 176.094 -0.157 0.000 1.045 351 V CA 1.409 63.538 62.300 -0.286 0.000 1.024 351 V CB -0.443 31.089 31.823 -0.485 0.000 0.651 351 V HN 0.290 nan 8.190 nan 0.000 0.449 352 I N -0.523 119.962 120.570 -0.142 0.000 2.163 352 I HA -0.272 3.897 4.170 -0.001 0.000 0.243 352 I C 2.407 178.498 176.117 -0.044 0.000 1.085 352 I CA 1.546 62.792 61.300 -0.089 0.000 1.347 352 I CB -0.409 37.539 38.000 -0.086 0.000 1.044 352 I HN 0.309 nan 8.210 nan 0.000 0.408 353 L N 0.642 121.859 121.223 -0.011 0.000 2.017 353 L HA -0.199 4.140 4.340 -0.001 0.000 0.208 353 L C 2.300 179.292 176.870 0.203 0.000 1.073 353 L CA 1.870 56.765 54.840 0.091 0.000 0.745 353 L CB -0.515 41.609 42.059 0.109 0.000 0.894 353 L HN 0.128 nan 8.230 nan 0.000 0.432 354 L N -0.553 120.758 121.223 0.147 0.000 2.017 354 L HA -0.239 4.100 4.340 -0.001 0.000 0.208 354 L C 2.229 179.186 176.870 0.145 0.000 1.073 354 L CA 1.943 56.917 54.840 0.224 0.000 0.745 354 L CB -0.751 41.345 42.059 0.063 0.000 0.894 354 L HN 0.403 nan 8.230 nan 0.000 0.432 355 N N -0.217 118.500 118.700 0.028 0.000 2.205 355 N HA -0.251 4.488 4.740 -0.001 0.000 0.186 355 N C 1.799 177.262 175.510 -0.078 0.000 1.015 355 N CA 1.019 54.054 53.050 -0.024 0.000 0.862 355 N CB -0.080 38.376 38.487 -0.051 0.000 0.986 355 N HN 0.262 nan 8.380 nan 0.000 0.429 356 K N 0.382 120.719 120.400 -0.106 0.000 2.103 356 K HA -0.175 4.144 4.320 -0.001 0.000 0.207 356 K C 1.349 177.699 176.600 -0.416 0.000 1.048 356 K CA 1.284 57.426 56.287 -0.242 0.000 0.930 356 K CB 0.072 32.405 32.500 -0.278 0.000 0.716 356 K HN 0.406 nan 8.250 nan 0.000 0.444 357 H N -0.418 118.498 119.070 -0.257 0.000 2.520 357 H HA 0.143 4.698 4.556 -0.001 0.000 0.279 357 H C 0.388 175.371 175.328 -0.575 0.000 0.990 357 H CA 0.179 55.878 56.048 -0.582 0.000 1.288 357 H CB 0.286 29.338 29.762 -1.184 0.000 1.446 357 H HN 0.094 nan 8.280 nan 0.000 0.538 358 I N 3.064 123.512 120.570 -0.203 0.000 2.587 358 I HA -0.140 4.030 4.170 -0.001 0.000 0.284 358 I C 0.223 176.300 176.117 -0.066 0.000 1.134 358 I CA 0.507 61.810 61.300 0.005 0.000 1.410 358 I CB 0.300 38.367 38.000 0.111 0.000 1.392 358 I HN 0.166 nan 8.210 nan 0.000 0.545 359 D N 4.247 124.637 120.400 -0.016 0.000 2.911 359 D HA -0.245 4.394 4.640 -0.001 0.000 0.227 359 D C 1.343 177.380 176.300 -0.439 0.000 1.164 359 D CA 1.057 54.950 54.000 -0.178 0.000 0.782 359 D CB -0.769 39.908 40.800 -0.206 0.000 1.094 359 D HN 0.743 nan 8.370 nan 0.000 0.425 360 A N -0.191 122.448 122.820 -0.302 0.000 1.978 360 A HA -0.199 4.121 4.320 -0.001 0.000 0.220 360 A C 1.936 179.047 177.584 -0.789 0.000 1.170 360 A CA 1.823 53.652 52.037 -0.347 0.000 0.636 360 A CB -0.939 17.990 19.000 -0.119 0.000 0.810 360 A HN 0.606 nan 8.150 nan 0.000 0.448 361 Y N 0.080 119.782 120.300 -0.996 0.000 2.298 361 Y HA -0.176 4.373 4.550 -0.001 0.000 0.287 361 Y C 1.742 177.091 175.900 -0.918 0.000 1.164 361 Y CA 1.544 58.629 58.100 -1.692 0.000 1.229 361 Y CB -0.628 37.362 38.460 -0.785 0.000 0.977 361 Y HN 0.229 nan 8.280 nan 0.000 0.538 362 K N 0.311 119.944 120.400 -1.278 0.000 2.280 362 K HA -0.113 4.206 4.320 -0.001 0.000 0.202 362 K C 1.911 178.292 176.600 -0.365 0.000 1.047 362 K CA 1.733 57.579 56.287 -0.735 0.000 0.942 362 K CB -0.386 31.725 32.500 -0.647 0.000 0.739 362 K HN 0.652 nan 8.250 nan 0.000 0.457 363 T N -1.721 112.629 114.554 -0.340 0.000 3.107 363 T HA 0.105 4.454 4.350 -0.001 0.000 0.249 363 T C 0.527 175.295 174.700 0.114 0.000 1.096 363 T CA -0.348 61.695 62.100 -0.095 0.000 1.012 363 T CB -0.265 68.576 68.868 -0.046 0.000 0.977 363 T HN -0.034 nan 8.240 nan 0.000 0.527 364 F N 2.442 122.372 119.950 -0.033 0.000 2.418 364 F HA 0.376 4.902 4.527 -0.001 0.000 0.341 364 F C -1.831 173.970 175.800 0.001 0.000 1.120 364 F CA -2.983 55.015 58.000 -0.004 0.000 1.232 364 F CB 0.328 39.347 39.000 0.032 0.000 1.175 364 F HN -0.023 nan 8.300 nan 0.000 0.569 365 P HA 0.041 nan 4.420 nan 0.000 0.265 365 P C -2.163 175.206 177.300 0.116 0.000 1.193 365 P CA -0.881 62.278 63.100 0.099 0.000 0.765 365 P CB 0.182 31.908 31.700 0.043 0.000 0.823 366 P HA -0.088 nan 4.420 nan 0.000 0.223 366 P C 0.743 178.081 177.300 0.063 0.000 1.151 366 P CA 1.324 64.474 63.100 0.084 0.000 0.787 366 P CB -0.293 31.442 31.700 0.057 0.000 0.788 367 T N -2.392 112.187 114.554 0.042 0.000 3.160 367 T HA 0.016 4.365 4.350 -0.001 0.000 0.257 367 T C 0.604 175.313 174.700 0.015 0.000 1.147 367 T CA 0.104 62.218 62.100 0.024 0.000 1.064 367 T CB -0.549 68.327 68.868 0.014 0.000 0.949 367 T HN 0.065 nan 8.240 nan 0.000 0.526 368 E N 3.121 123.335 120.200 0.024 0.000 2.324 368 E HA 0.282 4.631 4.350 -0.001 0.000 0.271 368 E C -2.098 174.508 176.600 0.008 0.000 1.028 368 E CA -1.675 54.720 56.400 -0.008 0.000 0.890 368 E CB 0.364 30.055 29.700 -0.014 0.000 1.004 368 E HN 0.202 nan 8.360 nan 0.000 0.431 369 P HA 0.000 nan 4.420 nan 0.000 0.216 369 P CA 0.000 63.071 63.100 -0.048 0.000 0.800 369 P CB 0.000 31.671 31.700 -0.048 0.000 0.726