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_A DATA FIRST_RESID 270 DATA SEQUENCE NVTQAFGRRG PEQTQGNFGD QDLIRQGTDY KHWPQIAQFA PSASAFFGMS DATA SEQUENCE RIGMEVTPSG TWLTYHGAIK LDDKDPQFKD NVILLNKHID AYKTFPP 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 270 N HA 0.000 nan 4.740 nan 0.000 0.220 270 N C 0.000 175.471 175.510 -0.065 0.000 1.280 270 N CA 0.000 53.012 53.050 -0.063 0.000 0.885 270 N CB 0.000 38.459 38.487 -0.046 0.000 1.341 271 V N 1.581 121.488 119.914 -0.012 0.000 2.343 271 V HA -0.181 3.939 4.120 0.000 0.000 0.247 271 V C 2.492 178.634 176.094 0.081 0.000 1.051 271 V CA 2.723 65.066 62.300 0.072 0.000 1.036 271 V CB -0.999 30.902 31.823 0.130 0.000 0.654 271 V HN 0.841 nan 8.190 nan 0.000 0.451 272 T N -2.001 112.586 114.554 0.055 0.000 3.023 272 T HA -0.195 4.155 4.350 0.000 0.000 0.266 272 T C 1.730 176.428 174.700 -0.004 0.000 1.093 272 T CA 1.339 63.474 62.100 0.058 0.000 1.129 272 T CB -0.167 68.741 68.868 0.067 0.000 0.899 272 T HN 0.407 nan 8.240 nan 0.000 0.491 273 Q N 1.823 121.590 119.800 -0.055 0.000 2.187 273 Q HA 0.307 4.647 4.340 0.000 0.000 0.199 273 Q C 2.292 178.192 176.000 -0.168 0.000 0.957 273 Q CA 1.550 57.302 55.803 -0.085 0.000 0.857 273 Q CB -0.825 27.862 28.738 -0.085 0.000 0.929 273 Q HN 0.606 nan 8.270 nan 0.000 0.453 274 A N -0.924 121.714 122.820 -0.303 0.000 1.872 274 A HA 0.031 4.351 4.320 0.000 0.000 0.214 274 A C 0.827 177.960 177.584 -0.753 0.000 1.187 274 A CA 1.147 52.774 52.037 -0.684 0.000 0.614 274 A CB -0.200 18.122 19.000 -1.131 0.000 0.826 274 A HN 0.405 nan 8.150 nan 0.000 0.442 275 F N -0.922 119.044 119.950 0.026 0.000 2.775 275 F HA 0.479 5.006 4.527 -0.000 0.000 0.313 275 F C 1.136 176.964 175.800 0.047 0.000 1.121 275 F CA -0.249 57.778 58.000 0.045 0.000 1.206 275 F CB 0.015 39.046 39.000 0.052 0.000 1.052 275 F HN 0.443 nan 8.300 nan 0.000 0.524 276 G N 1.912 110.794 108.800 0.137 0.000 2.860 276 G HA2 -0.240 3.720 3.960 0.000 0.000 0.553 276 G HA3 -0.240 3.720 3.960 0.000 0.000 0.553 276 G C 0.011 174.968 174.900 0.094 0.000 1.439 276 G CA -0.662 44.495 45.100 0.095 0.000 0.879 276 G HN 0.603 nan 8.290 nan 0.000 0.545 277 R N 0.036 120.570 120.500 0.057 0.000 2.698 277 R HA 0.398 4.738 4.340 0.000 0.000 0.266 277 R C 0.216 176.528 176.300 0.020 0.000 1.026 277 R CA -0.083 56.049 56.100 0.053 0.000 1.102 277 R CB 0.437 30.754 30.300 0.028 0.000 0.978 277 R HN 0.483 nan 8.270 nan 0.000 0.436 278 R N 0.803 121.329 120.500 0.044 0.000 2.491 278 R HA 0.407 4.747 4.340 0.000 0.000 0.283 278 R C 0.088 176.104 176.300 -0.475 0.000 1.072 278 R CA 1.203 57.252 56.100 -0.084 0.000 1.048 278 R CB 1.350 31.706 30.300 0.094 0.000 0.983 278 R HN 0.953 nan 8.270 nan 0.000 0.450 279 G N 2.146 110.472 108.800 -0.792 0.000 2.430 279 G HA2 0.233 4.193 3.960 0.000 0.000 0.300 279 G HA3 0.233 4.193 3.960 0.000 0.000 0.300 279 G C -2.532 171.908 174.900 -0.767 0.000 1.330 279 G CA -0.720 43.685 45.100 -1.158 0.000 0.813 279 G HN 0.425 nan 8.290 nan 0.000 0.487 280 P HA 0.185 nan 4.420 nan 0.000 0.251 280 P C -0.065 177.191 177.300 -0.073 0.000 1.223 280 P CA 0.376 63.426 63.100 -0.084 0.000 0.796 280 P CB 0.585 32.313 31.700 0.046 0.000 1.068 281 E N 0.569 120.705 120.200 -0.107 0.000 2.373 281 E HA 0.073 4.423 4.350 0.000 0.000 0.263 281 E C 1.340 177.891 176.600 -0.081 0.000 1.073 281 E CA -0.316 56.036 56.400 -0.080 0.000 0.894 281 E CB 0.711 30.364 29.700 -0.078 0.000 1.008 281 E HN 0.044 nan 8.360 nan 0.000 0.420 282 Q N 0.558 120.308 119.800 -0.084 0.000 2.226 282 Q HA -0.090 4.250 4.340 0.000 0.000 0.204 282 Q C 1.708 177.636 176.000 -0.120 0.000 0.975 282 Q CA 1.606 57.348 55.803 -0.100 0.000 0.866 282 Q CB -0.316 28.354 28.738 -0.114 0.000 0.915 282 Q HN 0.704 nan 8.270 nan 0.000 0.440 283 T N -3.035 111.448 114.554 -0.118 0.000 3.100 283 T HA 0.081 4.431 4.350 0.000 0.000 0.253 283 T C 0.707 175.373 174.700 -0.056 0.000 1.118 283 T CA 0.056 62.083 62.100 -0.122 0.000 1.058 283 T CB 0.199 68.991 68.868 -0.127 0.000 0.953 283 T HN 0.105 nan 8.240 nan 0.000 0.515 284 Q N 0.791 120.557 119.800 -0.056 0.000 2.226 284 Q HA 0.600 4.940 4.340 0.000 0.000 0.256 284 Q C 0.349 176.339 176.000 -0.016 0.000 0.962 284 Q CA -0.955 54.828 55.803 -0.035 0.000 0.887 284 Q CB 1.499 30.184 28.738 -0.088 0.000 1.282 284 Q HN 0.449 nan 8.270 nan 0.000 0.449 285 G N 1.153 109.970 108.800 0.029 0.000 2.483 285 G HA2 0.072 4.032 3.960 0.000 0.000 0.248 285 G HA3 0.072 4.032 3.960 0.000 0.000 0.248 285 G C 0.289 175.216 174.900 0.046 0.000 1.248 285 G CA -0.450 44.687 45.100 0.062 0.000 0.838 285 G HN 0.825 nan 8.290 nan 0.000 0.566 286 N N 0.493 119.261 118.700 0.113 0.000 2.177 286 N HA 0.078 4.818 4.740 0.000 0.000 0.218 286 N C -0.467 175.205 175.510 0.270 0.000 1.182 286 N CA -0.549 52.592 53.050 0.151 0.000 0.882 286 N CB 0.348 38.945 38.487 0.182 0.000 1.052 286 N HN 0.316 nan 8.380 nan 0.000 0.519 287 F N 1.617 121.635 119.950 0.113 0.000 2.415 287 F HA 0.634 5.161 4.527 0.000 0.000 0.348 287 F C 0.460 176.359 175.800 0.166 0.000 1.119 287 F CA 0.409 58.490 58.000 0.135 0.000 1.069 287 F CB 1.073 40.137 39.000 0.107 0.000 1.124 287 F HN 0.279 nan 8.300 nan 0.000 0.472 288 G N 4.728 113.402 108.800 -0.210 0.000 2.653 288 G HA2 0.174 4.134 3.960 0.000 0.000 0.656 288 G HA3 0.174 4.134 3.960 0.000 0.000 0.656 288 G C -1.748 173.261 174.900 0.182 0.000 1.419 288 G CA -0.684 44.385 45.100 -0.053 0.000 0.862 288 G HN 0.903 nan 8.290 nan 0.000 0.639 289 D N 0.673 121.235 120.400 0.271 0.000 2.478 289 D HA 0.384 5.024 4.640 0.000 0.000 0.269 289 D C 1.779 178.203 176.300 0.207 0.000 1.232 289 D CA 0.087 54.246 54.000 0.266 0.000 1.059 289 D CB 0.425 41.233 40.800 0.014 0.000 1.104 289 D HN 0.473 nan 8.370 nan 0.000 0.566 290 Q N -0.136 119.697 119.800 0.055 0.000 2.167 290 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 290 Q C 0.777 176.736 176.000 -0.070 0.000 0.970 290 Q CA 1.470 57.141 55.803 -0.220 0.000 0.855 290 Q CB -0.655 27.857 28.738 -0.376 0.000 0.911 290 Q HN 0.515 nan 8.270 nan 0.000 0.438 291 D N 0.972 121.387 120.400 0.025 0.000 2.091 291 D HA -0.072 4.568 4.640 0.000 0.000 0.199 291 D C 2.096 178.424 176.300 0.046 0.000 0.980 291 D CA 0.663 54.721 54.000 0.097 0.000 0.831 291 D CB -0.270 40.685 40.800 0.257 0.000 0.987 291 D HN 0.166 nan 8.370 nan 0.000 0.460 292 L N 1.783 122.913 121.223 -0.155 0.000 2.013 292 L HA -0.161 4.179 4.340 0.000 0.000 0.212 292 L C 2.260 179.074 176.870 -0.093 0.000 1.073 292 L CA 1.483 56.119 54.840 -0.340 0.000 0.753 292 L CB -0.801 40.928 42.059 -0.550 0.000 0.890 292 L HN 0.161 nan 8.230 nan 0.000 0.432 293 I N -3.389 117.173 120.570 -0.014 0.000 2.546 293 I HA -0.107 4.063 4.170 0.000 0.000 0.255 293 I C 2.574 178.686 176.117 -0.008 0.000 1.163 293 I CA 1.250 62.563 61.300 0.022 0.000 1.457 293 I CB -0.789 37.260 38.000 0.082 0.000 1.092 293 I HN 0.150 nan 8.210 nan 0.000 0.434 294 R N 1.196 121.685 120.500 -0.018 0.000 2.161 294 R HA 0.121 4.461 4.340 0.000 0.000 0.213 294 R C 1.909 178.205 176.300 -0.006 0.000 1.055 294 R CA 1.377 57.467 56.100 -0.017 0.000 0.996 294 R CB -1.201 29.087 30.300 -0.020 0.000 0.901 294 R HN 0.672 nan 8.270 nan 0.000 0.456 295 Q N -1.509 118.301 119.800 0.016 0.000 2.378 295 Q HA 0.307 4.647 4.340 0.000 0.000 0.229 295 Q C 1.313 177.304 176.000 -0.014 0.000 0.882 295 Q CA 0.201 56.026 55.803 0.036 0.000 0.936 295 Q CB 0.960 29.780 28.738 0.136 0.000 1.092 295 Q HN 0.682 nan 8.270 nan 0.000 0.535 296 G N 1.494 110.251 108.800 -0.072 0.000 2.596 296 G HA2 -0.450 3.510 3.960 0.000 0.000 0.295 296 G HA3 -0.450 3.510 3.960 0.000 0.000 0.295 296 G C 0.848 175.526 174.900 -0.370 0.000 1.240 296 G CA 0.929 45.898 45.100 -0.218 0.000 0.985 296 G HN 0.420 nan 8.290 nan 0.000 0.555 297 T N -1.954 112.295 114.554 -0.508 0.000 3.155 297 T HA 0.120 4.470 4.350 0.000 0.000 0.264 297 T C 1.346 175.968 174.700 -0.130 0.000 1.160 297 T CA 1.892 63.593 62.100 -0.665 0.000 1.075 297 T CB -0.009 68.576 68.868 -0.471 0.000 0.921 297 T HN 0.428 nan 8.240 nan 0.000 0.533 298 D N 0.128 120.499 120.400 -0.047 0.000 2.349 298 D HA 0.087 4.727 4.640 0.000 0.000 0.215 298 D C 0.243 176.601 176.300 0.097 0.000 1.016 298 D CA -0.068 53.954 54.000 0.036 0.000 0.870 298 D CB -0.295 40.513 40.800 0.013 0.000 0.917 298 D HN 0.567 nan 8.370 nan 0.000 0.524 299 Y N 2.033 122.346 120.300 0.022 0.000 2.610 299 Y HA 0.129 4.679 4.550 0.000 0.000 0.332 299 Y C 1.679 177.630 175.900 0.083 0.000 1.201 299 Y CA 0.110 58.252 58.100 0.070 0.000 1.465 299 Y CB 0.705 39.237 38.460 0.122 0.000 1.283 299 Y HN -0.100 nan 8.280 nan 0.000 0.563 300 K N 3.936 123.955 120.400 -0.634 0.000 2.113 300 K HA -0.174 4.146 4.320 0.000 0.000 0.208 300 K C 1.129 177.361 176.600 -0.615 0.000 1.047 300 K CA 2.400 58.309 56.287 -0.631 0.000 0.928 300 K CB -0.922 31.091 32.500 -0.811 0.000 0.716 300 K HN 0.921 nan 8.250 nan 0.000 0.446 301 H N -2.402 116.350 119.070 -0.530 0.000 2.505 301 H HA 0.080 4.636 4.556 -0.000 0.000 0.289 301 H C 1.481 176.959 175.328 0.250 0.000 1.052 301 H CA -0.647 55.359 56.048 -0.071 0.000 1.156 301 H CB -0.302 29.474 29.762 0.023 0.000 1.507 301 H HN 0.675 nan 8.280 nan 0.000 0.548 302 W N 2.928 124.368 121.300 0.234 0.000 2.335 302 W HA -0.082 4.578 4.660 0.000 0.000 0.311 302 W C -1.424 175.199 176.519 0.173 0.000 1.213 302 W CA 0.953 58.469 57.345 0.285 0.000 1.274 302 W CB -0.886 28.713 29.460 0.232 0.000 1.148 302 W HN 0.162 nan 8.180 nan 0.000 0.498 303 P HA -0.225 nan 4.420 nan 0.000 0.218 303 P C 1.615 178.788 177.300 -0.211 0.000 1.149 303 P CA 2.076 65.038 63.100 -0.230 0.000 0.817 303 P CB -0.470 31.202 31.700 -0.047 0.000 0.785 304 Q N -0.599 119.170 119.800 -0.051 0.000 2.167 304 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 304 Q C 1.907 177.931 176.000 0.040 0.000 0.970 304 Q CA 1.066 56.874 55.803 0.008 0.000 0.855 304 Q CB -0.367 28.439 28.738 0.112 0.000 0.911 304 Q HN 0.228 nan 8.270 nan 0.000 0.438 305 I N 0.151 120.715 120.570 -0.010 0.000 2.277 305 I HA -0.154 4.016 4.170 0.000 0.000 0.243 305 I C 2.336 178.300 176.117 -0.254 0.000 1.094 305 I CA 0.821 62.123 61.300 0.003 0.000 1.393 305 I CB -0.296 37.723 38.000 0.030 0.000 1.078 305 I HN 0.171 nan 8.210 nan 0.000 0.417 306 A N 1.070 123.437 122.820 -0.755 0.000 2.019 306 A HA -0.260 4.060 4.320 0.000 0.000 0.219 306 A C 2.275 179.613 177.584 -0.409 0.000 1.164 306 A CA 1.697 53.252 52.037 -0.802 0.000 0.644 306 A CB -0.824 17.507 19.000 -1.115 0.000 0.805 306 A HN 0.667 nan 8.150 nan 0.000 0.449 307 Q N -1.703 117.852 119.800 -0.409 0.000 2.308 307 Q HA -0.177 4.163 4.340 0.000 0.000 0.209 307 Q C 1.277 176.972 176.000 -0.509 0.000 0.985 307 Q CA 1.760 57.283 55.803 -0.466 0.000 0.881 307 Q CB -0.589 27.798 28.738 -0.585 0.000 0.917 307 Q HN 0.583 nan 8.270 nan 0.000 0.443 308 F N 1.257 121.115 119.950 -0.153 0.000 2.664 308 F HA 0.312 4.840 4.527 0.001 0.000 0.296 308 F C 1.229 176.961 175.800 -0.113 0.000 1.125 308 F CA -0.017 57.915 58.000 -0.112 0.000 1.444 308 F CB -0.049 38.887 39.000 -0.106 0.000 1.114 308 F HN 0.073 nan 8.300 nan 0.000 0.576 309 A N 2.212 125.019 122.820 -0.021 0.000 2.440 309 A HA 0.370 4.690 4.320 0.000 0.000 0.251 309 A C -1.948 175.622 177.584 -0.024 0.000 1.089 309 A CA -1.151 50.864 52.037 -0.037 0.000 0.779 309 A CB -0.642 18.312 19.000 -0.075 0.000 1.022 309 A HN -0.036 nan 8.150 nan 0.000 0.492 310 P HA 0.209 nan 4.420 nan 0.000 0.275 310 P C 0.278 177.583 177.300 0.009 0.000 1.228 310 P CA -0.204 62.913 63.100 0.027 0.000 0.786 310 P CB 0.940 32.691 31.700 0.084 0.000 0.927 311 S N 1.272 116.982 115.700 0.017 0.000 2.587 311 S HA 0.190 4.660 4.470 0.000 0.000 0.260 311 S C 1.572 176.210 174.600 0.063 0.000 1.353 311 S CA 0.084 58.297 58.200 0.023 0.000 0.995 311 S CB 0.034 63.250 63.200 0.027 0.000 0.912 311 S HN 0.555 nan 8.310 nan 0.000 0.568 312 A N 1.565 124.427 122.820 0.070 0.000 1.908 312 A HA -0.034 4.286 4.320 0.000 0.000 0.218 312 A C 2.445 180.190 177.584 0.268 0.000 1.181 312 A CA 2.013 54.145 52.037 0.158 0.000 0.627 312 A CB -1.623 17.466 19.000 0.149 0.000 0.818 312 A HN 0.851 nan 8.150 nan 0.000 0.445 313 S N -0.309 115.494 115.700 0.173 0.000 2.368 313 S HA -0.029 4.441 4.470 0.000 0.000 0.225 313 S C 2.299 176.986 174.600 0.146 0.000 1.030 313 S CA 1.215 59.510 58.200 0.159 0.000 0.999 313 S CB -0.438 62.815 63.200 0.088 0.000 0.844 313 S HN 0.804 nan 8.310 nan 0.000 0.459 314 A N 0.631 123.515 122.820 0.106 0.000 1.930 314 A HA 0.007 4.327 4.320 0.000 0.000 0.217 314 A C 1.870 179.483 177.584 0.048 0.000 1.175 314 A CA 1.086 53.162 52.037 0.065 0.000 0.627 314 A CB -0.743 18.285 19.000 0.046 0.000 0.815 314 A HN 0.494 nan 8.150 nan 0.000 0.443 315 F N -0.344 119.550 119.950 -0.093 0.000 2.075 315 F HA -0.133 4.393 4.527 -0.000 0.000 0.297 315 F C 1.784 177.407 175.800 -0.295 0.000 1.113 315 F CA 1.783 59.632 58.000 -0.251 0.000 1.218 315 F CB -0.356 38.409 39.000 -0.392 0.000 0.984 315 F HN 0.199 nan 8.300 nan 0.000 0.472 316 F N 0.309 120.302 119.950 0.071 0.000 2.407 316 F HA 0.099 4.625 4.527 -0.000 0.000 0.299 316 F C 2.496 178.253 175.800 -0.072 0.000 1.097 316 F CA 1.098 59.079 58.000 -0.032 0.000 1.422 316 F CB -1.032 38.015 39.000 0.079 0.000 1.067 316 F HN 0.083 nan 8.300 nan 0.000 0.539 317 G N -0.898 107.957 108.800 0.091 0.000 2.545 317 G HA2 -0.031 3.929 3.960 0.000 0.000 0.212 317 G HA3 -0.031 3.929 3.960 0.000 0.000 0.212 317 G C 1.531 176.419 174.900 -0.020 0.000 1.144 317 G CA 0.204 45.333 45.100 0.048 0.000 0.813 317 G HN 0.231 nan 8.290 nan 0.000 0.531 318 M N 0.705 120.263 119.600 -0.069 0.000 2.534 318 M HA 0.211 4.691 4.480 0.000 0.000 0.263 318 M C 0.811 177.017 176.300 -0.158 0.000 1.152 318 M CA 0.165 55.411 55.300 -0.089 0.000 1.145 318 M CB 0.401 32.961 32.600 -0.067 0.000 1.333 318 M HN -0.063 nan 8.290 nan 0.000 0.477 319 S N 1.135 116.672 115.700 -0.271 0.000 2.614 319 S HA 0.327 4.797 4.470 0.000 0.000 0.265 319 S C 0.245 174.659 174.600 -0.310 0.000 1.303 319 S CA -0.548 57.439 58.200 -0.354 0.000 1.000 319 S CB 0.667 63.498 63.200 -0.615 0.000 0.935 319 S HN 0.275 nan 8.310 nan 0.000 0.551 320 R N 1.359 121.602 120.500 -0.428 0.000 2.202 320 R HA 0.385 4.725 4.340 0.000 0.000 0.334 320 R C -0.776 175.385 176.300 -0.231 0.000 1.036 320 R CA -0.370 55.512 56.100 -0.363 0.000 0.878 320 R CB 0.313 30.271 30.300 -0.571 0.000 1.067 320 R HN 0.391 nan 8.270 nan 0.000 0.457 321 I N 1.923 122.438 120.570 -0.093 0.000 2.412 321 I HA 0.477 4.647 4.170 0.000 0.000 0.296 321 I C 0.823 176.982 176.117 0.070 0.000 0.987 321 I CA -0.376 60.933 61.300 0.016 0.000 1.180 321 I CB 1.481 39.532 38.000 0.085 0.000 1.340 321 I HN 0.707 nan 8.210 nan 0.000 0.455 322 G N 4.737 113.604 108.800 0.111 0.000 2.798 322 G HA2 0.743 4.703 3.960 0.000 0.000 0.286 322 G HA3 0.743 4.703 3.960 0.000 0.000 0.286 322 G C -1.613 173.371 174.900 0.141 0.000 1.389 322 G CA -0.592 44.573 45.100 0.108 0.000 0.894 322 G HN 0.421 nan 8.290 nan 0.000 0.488 323 M N 0.510 120.185 119.600 0.125 0.000 2.327 323 M HA 0.581 5.061 4.480 0.000 0.000 0.298 323 M C -1.572 174.809 176.300 0.135 0.000 1.065 323 M CA -0.455 54.932 55.300 0.144 0.000 0.916 323 M CB 2.292 34.964 32.600 0.121 0.000 1.630 323 M HN 0.333 nan 8.290 nan 0.000 0.442 324 E N 3.752 124.060 120.200 0.180 0.000 2.234 324 E HA 0.545 4.895 4.350 0.000 0.000 0.266 324 E C -1.432 175.300 176.600 0.221 0.000 0.877 324 E CA -0.623 55.877 56.400 0.167 0.000 0.758 324 E CB 2.388 32.170 29.700 0.138 0.000 1.170 324 E HN 0.527 nan 8.360 nan 0.000 0.415 325 V N 2.688 122.696 119.914 0.157 0.000 2.357 325 V HA 0.471 4.591 4.120 0.000 0.000 0.284 325 V C 0.365 176.544 176.094 0.142 0.000 1.018 325 V CA -0.449 61.941 62.300 0.150 0.000 0.841 325 V CB 1.185 33.063 31.823 0.091 0.000 0.991 325 V HN 0.842 nan 8.190 nan 0.000 0.437 326 T N 2.288 116.957 114.554 0.192 0.000 2.864 326 T HA 0.553 4.903 4.350 0.000 0.000 0.289 326 T C -2.082 172.705 174.700 0.144 0.000 1.082 326 T CA -1.914 60.277 62.100 0.153 0.000 1.009 326 T CB 2.043 71.004 68.868 0.155 0.000 1.234 326 T HN 0.289 nan 8.240 nan 0.000 0.526 327 P HA -0.106 nan 4.420 nan 0.000 0.217 327 P C 1.648 179.020 177.300 0.121 0.000 1.148 327 P CA 1.481 64.636 63.100 0.092 0.000 0.828 327 P CB -0.076 31.664 31.700 0.066 0.000 0.783 328 S N -2.482 113.335 115.700 0.195 0.000 2.425 328 S HA 0.325 4.795 4.470 0.000 0.000 0.225 328 S C 1.217 175.935 174.600 0.196 0.000 1.024 328 S CA 0.715 59.057 58.200 0.236 0.000 0.951 328 S CB -0.386 63.020 63.200 0.344 0.000 0.796 328 S HN 0.347 nan 8.310 nan 0.000 0.498 329 G N -0.176 108.766 108.800 0.237 0.000 2.399 329 G HA2 0.394 4.354 3.960 0.000 0.000 0.256 329 G HA3 0.394 4.354 3.960 0.000 0.000 0.256 329 G C -1.618 173.289 174.900 0.012 0.000 1.236 329 G CA -0.398 44.705 45.100 0.004 0.000 0.914 329 G HN 0.145 nan 8.290 nan 0.000 0.482 330 T N 0.812 115.251 114.554 -0.191 0.000 2.779 330 T HA 0.589 4.939 4.350 0.000 0.000 0.280 330 T C -1.477 173.089 174.700 -0.223 0.000 0.987 330 T CA 0.150 62.210 62.100 -0.067 0.000 0.966 330 T CB 0.916 69.763 68.868 -0.034 0.000 0.933 330 T HN 0.401 nan 8.240 nan 0.000 0.442 331 W N 2.659 123.996 121.300 0.062 0.000 2.739 331 W HA 0.609 5.269 4.660 -0.000 0.000 0.331 331 W C -0.779 175.801 176.519 0.101 0.000 1.049 331 W CA -0.991 56.401 57.345 0.079 0.000 1.234 331 W CB 1.118 30.615 29.460 0.062 0.000 1.404 331 W HN 0.376 nan 8.180 nan 0.000 0.477 332 L N 4.427 125.864 121.223 0.358 0.000 2.261 332 L HA 0.510 4.850 4.340 0.000 0.000 0.289 332 L C 0.519 177.613 176.870 0.375 0.000 1.059 332 L CA 0.082 55.118 54.840 0.326 0.000 0.816 332 L CB 0.071 42.324 42.059 0.324 0.000 1.191 332 L HN 0.457 nan 8.230 nan 0.000 0.431 333 T N 2.277 116.998 114.554 0.278 0.000 2.907 333 T HA 0.656 5.006 4.350 0.000 0.000 0.284 333 T C -0.550 174.278 174.700 0.213 0.000 1.004 333 T CA -0.451 61.757 62.100 0.180 0.000 1.063 333 T CB 1.237 70.156 68.868 0.084 0.000 0.992 333 T HN 0.522 nan 8.240 nan 0.000 0.483 334 Y N -0.341 120.010 120.300 0.085 0.000 2.571 334 Y HA 0.775 5.326 4.550 0.000 0.000 0.341 334 Y C -0.590 175.340 175.900 0.051 0.000 1.076 334 Y CA -1.313 56.768 58.100 -0.032 0.000 1.029 334 Y CB 1.483 39.863 38.460 -0.133 0.000 1.308 334 Y HN 1.137 nan 8.280 nan 0.000 0.461 335 H N 0.266 119.340 119.070 0.006 0.000 3.042 335 H HA 0.839 5.395 4.556 0.000 0.000 0.346 335 H C -1.335 173.984 175.328 -0.015 0.000 1.294 335 H CA -0.764 55.276 56.048 -0.013 0.000 1.141 335 H CB 1.666 31.386 29.762 -0.070 0.000 1.872 335 H HN 1.426 nan 8.280 nan 0.000 0.541 336 G N -0.313 108.543 108.800 0.094 0.000 2.428 336 G HA2 0.636 4.596 3.960 0.000 0.000 0.304 336 G HA3 0.636 4.596 3.960 0.000 0.000 0.304 336 G C -2.027 172.913 174.900 0.068 0.000 1.303 336 G CA -0.257 44.847 45.100 0.007 0.000 0.825 336 G HN 1.003 nan 8.290 nan 0.000 0.484 337 A N -0.599 122.242 122.820 0.035 0.000 2.488 337 A HA 0.766 5.086 4.320 0.000 0.000 0.298 337 A C -1.220 176.384 177.584 0.033 0.000 1.044 337 A CA -0.478 51.583 52.037 0.040 0.000 0.693 337 A CB 1.187 20.213 19.000 0.043 0.000 1.272 337 A HN 0.847 nan 8.150 nan 0.000 0.402 338 I N 1.984 122.579 120.570 0.042 0.000 2.339 338 I HA 0.317 4.487 4.170 0.000 0.000 0.290 338 I C 0.382 176.541 176.117 0.070 0.000 0.994 338 I CA -0.443 60.894 61.300 0.061 0.000 1.191 338 I CB 1.788 39.842 38.000 0.089 0.000 1.343 338 I HN 0.686 nan 8.210 nan 0.000 0.458 339 K N 7.351 127.796 120.400 0.074 0.000 2.339 339 K HA 0.380 4.700 4.320 0.000 0.000 0.286 339 K C -0.798 175.883 176.600 0.134 0.000 1.050 339 K CA -0.436 55.900 56.287 0.083 0.000 0.956 339 K CB 0.593 33.128 32.500 0.058 0.000 0.990 339 K HN 0.571 nan 8.250 nan 0.000 0.475 340 L N 3.584 124.910 121.223 0.170 0.000 2.331 340 L HA 0.103 4.443 4.340 0.000 0.000 0.278 340 L C 0.270 177.297 176.870 0.262 0.000 1.106 340 L CA -0.568 54.446 54.840 0.290 0.000 0.824 340 L CB 0.698 42.952 42.059 0.325 0.000 1.142 340 L HN 0.674 nan 8.230 nan 0.000 0.443 341 D N 2.945 123.500 120.400 0.258 0.000 2.374 341 D HA -0.032 4.608 4.640 0.000 0.000 0.240 341 D C 0.972 177.245 176.300 -0.046 0.000 1.229 341 D CA -0.303 53.752 54.000 0.092 0.000 0.895 341 D CB 0.715 41.575 40.800 0.099 0.000 1.046 341 D HN 0.538 nan 8.370 nan 0.000 0.498 342 D N 3.276 123.421 120.400 -0.425 0.000 2.312 342 D HA -0.160 4.480 4.640 0.000 0.000 0.211 342 D C 0.775 176.817 176.300 -0.429 0.000 0.964 342 D CA 0.357 53.760 54.000 -0.995 0.000 0.877 342 D CB 0.295 40.545 40.800 -0.915 0.000 0.924 342 D HN 0.339 nan 8.370 nan 0.000 0.515 343 K N 0.645 120.930 120.400 -0.192 0.000 2.366 343 K HA -0.037 4.283 4.320 0.000 0.000 0.198 343 K C 0.607 177.199 176.600 -0.013 0.000 1.044 343 K CA 0.001 56.238 56.287 -0.084 0.000 0.973 343 K CB -0.221 32.246 32.500 -0.054 0.000 0.767 343 K HN 0.148 nan 8.250 nan 0.000 0.475 344 D N 2.311 122.731 120.400 0.034 0.000 2.417 344 D HA 0.020 4.660 4.640 0.000 0.000 0.250 344 D C -1.764 174.611 176.300 0.125 0.000 1.166 344 D CA -2.050 52.006 54.000 0.092 0.000 0.881 344 D CB 1.418 42.307 40.800 0.147 0.000 1.164 344 D HN -0.171 nan 8.370 nan 0.000 0.467 345 P HA -0.154 nan 4.420 nan 0.000 0.218 345 P C 0.946 178.315 177.300 0.115 0.000 1.146 345 P CA 0.991 64.144 63.100 0.087 0.000 0.813 345 P CB 0.157 31.890 31.700 0.055 0.000 0.778 346 Q N -2.038 117.837 119.800 0.126 0.000 2.444 346 Q HA -0.048 4.292 4.340 0.000 0.000 0.206 346 Q C 1.606 177.703 176.000 0.161 0.000 0.948 346 Q CA -0.018 55.856 55.803 0.118 0.000 0.946 346 Q CB -0.457 28.339 28.738 0.096 0.000 1.027 346 Q HN 0.141 nan 8.270 nan 0.000 0.513 347 F N 1.479 121.470 119.950 0.068 0.000 2.065 347 F HA -0.279 4.248 4.527 -0.000 0.000 0.298 347 F C 1.845 177.675 175.800 0.049 0.000 1.112 347 F CA 1.842 59.886 58.000 0.073 0.000 1.212 347 F CB 0.036 39.068 39.000 0.053 0.000 0.975 347 F HN -0.067 nan 8.300 nan 0.000 0.476 348 K N -0.069 120.391 120.400 0.099 0.000 2.044 348 K HA -0.228 4.092 4.320 0.000 0.000 0.210 348 K C 1.774 178.308 176.600 -0.111 0.000 1.049 348 K CA 1.973 58.246 56.287 -0.024 0.000 0.927 348 K CB -0.443 32.106 32.500 0.082 0.000 0.713 348 K HN 0.320 nan 8.250 nan 0.000 0.443 349 D N 0.229 120.601 120.400 -0.047 0.000 2.144 349 D HA -0.097 4.543 4.640 0.000 0.000 0.200 349 D C 1.636 177.896 176.300 -0.067 0.000 0.978 349 D CA 0.821 54.792 54.000 -0.049 0.000 0.833 349 D CB -0.323 40.468 40.800 -0.016 0.000 0.961 349 D HN 0.139 nan 8.370 nan 0.000 0.470 350 N N 0.501 119.163 118.700 -0.063 0.000 2.120 350 N HA -0.124 4.616 4.740 0.000 0.000 0.188 350 N C 2.140 177.527 175.510 -0.204 0.000 1.024 350 N CA 1.297 54.324 53.050 -0.037 0.000 0.852 350 N CB -0.381 38.172 38.487 0.110 0.000 1.003 350 N HN 0.252 nan 8.380 nan 0.000 0.424 351 V N -0.961 118.719 119.914 -0.391 0.000 2.548 351 V HA -0.032 4.088 4.120 0.000 0.000 0.249 351 V C 2.097 178.066 176.094 -0.208 0.000 1.055 351 V CA 1.080 63.146 62.300 -0.389 0.000 1.065 351 V CB -0.736 30.747 31.823 -0.566 0.000 0.681 351 V HN 0.112 nan 8.190 nan 0.000 0.462 352 I N -0.160 120.311 120.570 -0.164 0.000 2.286 352 I HA -0.158 4.012 4.170 0.000 0.000 0.248 352 I C 2.471 178.553 176.117 -0.058 0.000 1.115 352 I CA 1.832 63.074 61.300 -0.097 0.000 1.392 352 I CB -0.289 37.664 38.000 -0.078 0.000 1.065 352 I HN 0.375 nan 8.210 nan 0.000 0.418 353 L N 0.584 121.792 121.223 -0.026 0.000 2.072 353 L HA -0.121 4.219 4.340 0.000 0.000 0.205 353 L C 2.252 179.222 176.870 0.167 0.000 1.079 353 L CA 1.740 56.628 54.840 0.081 0.000 0.752 353 L CB -0.405 41.725 42.059 0.118 0.000 0.906 353 L HN 0.099 nan 8.230 nan 0.000 0.436 354 L N -0.282 121.000 121.223 0.098 0.000 2.046 354 L HA -0.216 4.124 4.340 0.000 0.000 0.208 354 L C 2.363 179.300 176.870 0.112 0.000 1.077 354 L CA 1.628 56.576 54.840 0.179 0.000 0.747 354 L CB -0.814 41.244 42.059 -0.003 0.000 0.896 354 L HN 0.409 nan 8.230 nan 0.000 0.432 355 N N 0.527 119.226 118.700 -0.002 0.000 2.149 355 N HA -0.256 4.484 4.740 0.000 0.000 0.188 355 N C 1.809 177.268 175.510 -0.085 0.000 1.019 355 N CA 1.372 54.398 53.050 -0.039 0.000 0.857 355 N CB -0.054 38.394 38.487 -0.065 0.000 0.997 355 N HN 0.177 nan 8.380 nan 0.000 0.426 356 K N -0.881 119.449 120.400 -0.117 0.000 2.097 356 K HA -0.166 4.154 4.320 0.000 0.000 0.206 356 K C 1.373 177.747 176.600 -0.377 0.000 1.049 356 K CA 1.272 57.414 56.287 -0.241 0.000 0.933 356 K CB -0.139 32.188 32.500 -0.289 0.000 0.717 356 K HN 0.446 nan 8.250 nan 0.000 0.442 357 H N -0.302 118.594 119.070 -0.291 0.000 2.525 357 H HA 0.132 4.688 4.556 0.000 0.000 0.275 357 H C 0.377 175.346 175.328 -0.599 0.000 0.984 357 H CA 0.240 55.922 56.048 -0.609 0.000 1.264 357 H CB 0.272 29.318 29.762 -1.193 0.000 1.432 357 H HN 0.111 nan 8.280 nan 0.000 0.549 358 I N 2.817 123.255 120.570 -0.220 0.000 2.587 358 I HA -0.133 4.037 4.170 0.000 0.000 0.284 358 I C 0.254 176.329 176.117 -0.070 0.000 1.134 358 I CA 0.432 61.730 61.300 -0.004 0.000 1.410 358 I CB 0.393 38.456 38.000 0.105 0.000 1.392 358 I HN 0.154 nan 8.210 nan 0.000 0.545 359 D N 4.225 124.618 120.400 -0.012 0.000 2.911 359 D HA -0.251 4.389 4.640 0.000 0.000 0.227 359 D C 1.369 177.410 176.300 -0.431 0.000 1.164 359 D CA 1.053 54.964 54.000 -0.149 0.000 0.782 359 D CB -0.824 39.864 40.800 -0.187 0.000 1.094 359 D HN 0.744 nan 8.370 nan 0.000 0.425 360 A N -0.104 122.534 122.820 -0.303 0.000 2.024 360 A HA -0.204 4.116 4.320 0.000 0.000 0.220 360 A C 1.901 179.023 177.584 -0.770 0.000 1.164 360 A CA 1.773 53.595 52.037 -0.357 0.000 0.643 360 A CB -0.956 17.945 19.000 -0.166 0.000 0.806 360 A HN 0.604 nan 8.150 nan 0.000 0.451 361 Y N -0.173 119.539 120.300 -0.980 0.000 2.465 361 Y HA -0.083 4.467 4.550 -0.000 0.000 0.289 361 Y C 1.654 177.026 175.900 -0.881 0.000 1.150 361 Y CA 1.346 58.396 58.100 -1.750 0.000 1.293 361 Y CB -0.549 37.390 38.460 -0.868 0.000 0.977 361 Y HN 0.221 nan 8.280 nan 0.000 0.556 362 K N 0.334 119.911 120.400 -1.372 0.000 2.283 362 K HA -0.085 4.235 4.320 0.000 0.000 0.202 362 K C 1.793 178.168 176.600 -0.374 0.000 1.048 362 K CA 1.578 57.393 56.287 -0.786 0.000 0.948 362 K CB -0.258 31.842 32.500 -0.666 0.000 0.742 362 K HN 0.635 nan 8.250 nan 0.000 0.458 363 T N -1.505 112.849 114.554 -0.333 0.000 3.107 363 T HA 0.107 4.457 4.350 0.000 0.000 0.249 363 T C 0.352 175.140 174.700 0.146 0.000 1.096 363 T CA -0.407 61.648 62.100 -0.075 0.000 1.012 363 T CB -0.071 68.777 68.868 -0.034 0.000 0.977 363 T HN -0.208 nan 8.240 nan 0.000 0.527 364 F N 3.323 123.255 119.950 -0.030 0.000 2.495 364 F HA 0.504 5.031 4.527 -0.000 0.000 0.365 364 F C -1.838 173.968 175.800 0.011 0.000 1.090 364 F CA -3.496 54.509 58.000 0.009 0.000 1.235 364 F CB -0.477 38.554 39.000 0.052 0.000 1.119 364 F HN 0.031 nan 8.300 nan 0.000 0.562 365 P HA 0.301 nan 4.420 nan 0.000 0.270 365 P C -1.734 175.630 177.300 0.107 0.000 1.223 365 P CA -0.414 62.749 63.100 0.105 0.000 0.785 365 P CB -0.448 31.289 31.700 0.062 0.000 0.923 366 P HA 0.000 nan 4.420 nan 0.000 0.216 366 P CA 0.000 63.141 63.100 0.068 0.000 0.800 366 P CB 0.000 31.728 31.700 0.046 0.000 0.726