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 1u41_1_A DATA FIRST_RESID 247 DATA SEQUENCE NLKIVRMDRT AGCVTGGEEI YLLCDKVQKD DIXIRFYEEE ENGGVWEGFG DATA SEQUENCE DFSPTDVHRQ FGIVFKTPKY KDVNITKPAS VFVQLRRKSD LETSEPKPFL DATA SEQUENCE YYPE 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 247 N HA 0.000 nan 4.740 nan 0.000 0.220 247 N C 0.000 175.512 175.510 0.003 0.000 1.280 247 N CA 0.000 53.051 53.050 0.003 0.000 0.885 247 N CB 0.000 38.484 38.487 -0.006 0.000 1.341 248 L N 2.176 123.398 121.223 -0.002 0.000 2.305 248 L HA 0.447 4.788 4.340 0.002 0.000 0.281 248 L C 0.036 176.910 176.870 0.007 0.000 1.085 248 L CA -0.051 54.787 54.840 -0.003 0.000 0.813 248 L CB 1.187 43.239 42.059 -0.010 0.000 1.157 248 L HN 0.291 nan 8.230 nan 0.000 0.436 249 K N 4.077 124.486 120.400 0.015 0.000 2.550 249 K HA 0.470 4.791 4.320 0.002 0.000 0.252 249 K C -1.309 175.308 176.600 0.029 0.000 0.943 249 K CA -0.548 55.754 56.287 0.025 0.000 0.806 249 K CB 1.671 34.192 32.500 0.036 0.000 1.289 249 K HN 0.463 nan 8.250 nan 0.000 0.435 250 I N 5.223 125.809 120.570 0.025 0.000 2.352 250 I HA 0.051 4.222 4.170 0.002 0.000 0.290 250 I C 1.116 177.261 176.117 0.046 0.000 1.036 250 I CA -0.452 60.867 61.300 0.032 0.000 1.336 250 I CB 1.468 39.480 38.000 0.021 0.000 1.407 250 I HN 0.502 nan 8.210 nan 0.000 0.497 251 V N 6.248 126.197 119.914 0.059 0.000 2.426 251 V HA 0.056 4.178 4.120 0.002 0.000 0.242 251 V C 0.719 176.847 176.094 0.057 0.000 1.036 251 V CA 1.109 63.443 62.300 0.058 0.000 1.044 251 V CB -0.455 31.407 31.823 0.064 0.000 0.688 251 V HN 0.900 nan 8.190 nan 0.000 0.462 252 R N -0.848 119.694 120.500 0.070 0.000 2.709 252 R HA 0.618 4.959 4.340 0.002 0.000 0.270 252 R C -1.829 174.530 176.300 0.099 0.000 1.038 252 R CA -0.725 55.418 56.100 0.073 0.000 0.872 252 R CB 1.439 31.776 30.300 0.061 0.000 1.259 252 R HN 0.128 nan 8.270 nan 0.000 0.473 253 M N 1.691 121.355 119.600 0.106 0.000 2.457 253 M HA 0.210 4.692 4.480 0.002 0.000 0.300 253 M C -0.081 176.288 176.300 0.115 0.000 1.141 253 M CA -0.751 54.635 55.300 0.144 0.000 0.901 253 M CB 2.363 35.074 32.600 0.185 0.000 1.687 253 M HN 0.868 nan 8.290 nan 0.000 0.449 254 D N 1.315 121.786 120.400 0.118 0.000 2.348 254 D HA -0.054 4.588 4.640 0.002 0.000 0.216 254 D C -0.136 176.194 176.300 0.050 0.000 0.970 254 D CA 1.046 55.081 54.000 0.058 0.000 0.889 254 D CB 0.347 41.151 40.800 0.007 0.000 0.912 254 D HN 0.350 nan 8.370 nan 0.000 0.524 255 R N -0.926 119.632 120.500 0.097 0.000 2.604 255 R HA 0.352 4.693 4.340 0.002 0.000 0.281 255 R C -0.161 176.227 176.300 0.146 0.000 1.020 255 R CA -0.145 56.013 56.100 0.095 0.000 0.899 255 R CB 1.463 31.830 30.300 0.112 0.000 1.205 255 R HN 0.101 nan 8.270 nan 0.000 0.450 256 T N -2.520 112.040 114.554 0.009 0.000 3.145 256 T HA 0.515 4.867 4.350 0.002 0.000 0.281 256 T C 0.258 174.592 174.700 -0.608 0.000 1.003 256 T CA -0.175 61.866 62.100 -0.098 0.000 0.901 256 T CB 0.565 69.388 68.868 -0.076 0.000 1.112 256 T HN 0.612 nan 8.240 nan 0.000 0.535 257 A N -0.225 122.227 122.820 -0.613 0.000 2.556 257 A HA 0.969 5.291 4.320 0.002 0.000 0.294 257 A C -0.252 177.034 177.584 -0.498 0.000 1.091 257 A CA -0.540 51.015 52.037 -0.804 0.000 0.704 257 A CB 1.542 20.440 19.000 -0.170 0.000 1.300 257 A HN 0.821 nan 8.150 nan 0.000 0.406 258 G N -1.054 107.366 108.800 -0.632 0.000 2.673 258 G HA2 0.509 4.470 3.960 0.002 0.000 0.292 258 G HA3 0.509 4.470 3.960 0.002 0.000 0.292 258 G C -0.874 173.494 174.900 -0.888 0.000 1.450 258 G CA -0.126 44.765 45.100 -0.347 0.000 0.837 258 G HN 1.423 nan 8.290 nan 0.000 0.505 259 C N 1.401 120.350 119.300 -0.585 0.000 2.662 259 C HA 0.318 4.779 4.460 0.002 0.000 0.420 259 C C 2.459 177.453 174.990 0.007 0.000 1.314 259 C CA 0.169 58.983 59.018 -0.340 0.000 1.963 259 C CB -0.122 27.621 27.740 0.005 0.000 2.686 259 C HN 1.125 nan 8.230 nan 0.000 0.609 260 V N 3.641 123.547 119.914 -0.014 0.000 2.660 260 V HA -0.142 3.980 4.120 0.002 0.000 0.257 260 V C 1.908 177.966 176.094 -0.060 0.000 1.088 260 V CA 2.520 64.751 62.300 -0.114 0.000 1.106 260 V CB -1.926 29.835 31.823 -0.103 0.000 0.686 260 V HN 1.024 nan 8.190 nan 0.000 0.481 261 T N -2.281 112.277 114.554 0.007 0.000 3.072 261 T HA 0.363 4.715 4.350 0.002 0.000 0.266 261 T C 1.349 176.074 174.700 0.042 0.000 1.127 261 T CA 0.764 62.875 62.100 0.019 0.000 1.107 261 T CB -0.775 68.111 68.868 0.030 0.000 0.910 261 T HN 1.713 nan 8.240 nan 0.000 0.513 262 G N 0.749 109.597 108.800 0.081 0.000 2.752 262 G HA2 0.237 4.199 3.960 0.002 0.000 0.234 262 G HA3 0.237 4.199 3.960 0.002 0.000 0.234 262 G C 0.743 175.679 174.900 0.060 0.000 1.367 262 G CA 0.027 45.180 45.100 0.089 0.000 0.879 262 G HN 1.666 nan 8.290 nan 0.000 0.563 263 G N -1.457 107.372 108.800 0.049 0.000 2.148 263 G HA2 -0.169 3.792 3.960 0.002 0.000 0.254 263 G HA3 -0.169 3.792 3.960 0.002 0.000 0.254 263 G C 0.190 175.110 174.900 0.034 0.000 0.981 263 G CA 1.468 46.594 45.100 0.044 0.000 0.670 263 G HN 1.231 nan 8.290 nan 0.000 0.528 264 E N 0.424 120.640 120.200 0.026 0.000 2.227 264 E HA 0.410 4.761 4.350 0.002 0.000 0.282 264 E C 0.128 176.697 176.600 -0.051 0.000 1.015 264 E CA -0.532 55.877 56.400 0.016 0.000 0.823 264 E CB 1.386 31.117 29.700 0.050 0.000 1.081 264 E HN 0.461 nan 8.360 nan 0.000 0.396 265 E N 3.557 123.732 120.200 -0.042 0.000 2.313 265 E HA 0.271 4.622 4.350 0.002 0.000 0.276 265 E C -0.853 175.673 176.600 -0.124 0.000 1.031 265 E CA -0.185 56.162 56.400 -0.088 0.000 0.857 265 E CB 0.667 30.379 29.700 0.021 0.000 1.040 265 E HN 0.394 nan 8.360 nan 0.000 0.408 266 I N 3.624 123.999 120.570 -0.325 0.000 2.730 266 I HA 0.237 4.409 4.170 0.002 0.000 0.298 266 I C -1.303 174.812 176.117 -0.004 0.000 1.089 266 I CA -1.073 60.091 61.300 -0.228 0.000 1.041 266 I CB 1.518 39.225 38.000 -0.489 0.000 1.235 266 I HN 0.526 nan 8.210 nan 0.000 0.423 267 Y N 5.185 125.447 120.300 -0.062 0.000 2.331 267 Y HA 0.529 5.081 4.550 0.002 0.000 0.338 267 Y C -0.329 175.642 175.900 0.118 0.000 0.976 267 Y CA -0.753 57.367 58.100 0.034 0.000 1.137 267 Y CB 1.591 40.059 38.460 0.015 0.000 1.172 267 Y HN 0.312 nan 8.280 nan 0.000 0.478 268 L N 5.266 126.657 121.223 0.279 0.000 2.322 268 L HA 0.638 4.979 4.340 0.002 0.000 0.281 268 L C -1.548 175.404 176.870 0.137 0.000 1.014 268 L CA -0.618 54.357 54.840 0.224 0.000 0.815 268 L CB 0.938 43.141 42.059 0.240 0.000 1.247 268 L HN 0.538 nan 8.230 nan 0.000 0.421 269 L N 5.669 126.970 121.223 0.129 0.000 2.296 269 L HA 0.577 4.918 4.340 0.002 0.000 0.286 269 L C -0.456 176.479 176.870 0.109 0.000 1.023 269 L CA -0.657 54.259 54.840 0.126 0.000 0.812 269 L CB 1.411 43.543 42.059 0.122 0.000 1.223 269 L HN 0.775 nan 8.230 nan 0.000 0.421 270 C N -0.829 118.549 119.300 0.131 0.000 3.154 270 C HA 0.652 5.113 4.460 0.002 0.000 0.312 270 C C -0.201 174.910 174.990 0.202 0.000 1.349 270 C CA -1.044 58.040 59.018 0.109 0.000 1.518 270 C CB 1.807 29.570 27.740 0.038 0.000 1.934 270 C HN 0.630 nan 8.230 nan 0.000 0.462 271 D N 0.376 120.871 120.400 0.158 0.000 2.414 271 D HA 0.239 4.880 4.640 0.002 0.000 0.251 271 D C -0.222 176.095 176.300 0.029 0.000 1.252 271 D CA -0.138 53.998 54.000 0.226 0.000 0.999 271 D CB 0.478 41.361 40.800 0.138 0.000 1.093 271 D HN 0.672 nan 8.370 nan 0.000 0.515 272 K N 0.433 120.766 120.400 -0.112 0.000 2.472 272 K HA 0.188 4.509 4.320 0.002 0.000 0.280 272 K C -0.470 175.950 176.600 -0.300 0.000 1.028 272 K CA -0.097 55.855 56.287 -0.558 0.000 1.045 272 K CB 0.061 32.288 32.500 -0.455 0.000 0.902 272 K HN 0.266 nan 8.250 nan 0.000 0.478 273 V N 0.740 120.458 119.914 -0.328 0.000 3.141 273 V HA 0.447 4.568 4.120 0.002 0.000 0.312 273 V C -1.165 174.829 176.094 -0.167 0.000 1.157 273 V CA -1.061 61.130 62.300 -0.181 0.000 1.041 273 V CB 1.921 33.670 31.823 -0.123 0.000 1.071 273 V HN 0.778 nan 8.190 nan 0.000 0.441 274 Q N 1.197 120.940 119.800 -0.095 0.000 2.333 274 Q HA 0.362 4.703 4.340 0.002 0.000 0.265 274 Q C 0.693 176.679 176.000 -0.025 0.000 0.989 274 Q CA -0.599 55.164 55.803 -0.067 0.000 0.842 274 Q CB 2.340 31.045 28.738 -0.054 0.000 1.262 274 Q HN 0.921 nan 8.270 nan 0.000 0.451 275 K N 1.670 122.063 120.400 -0.013 0.000 2.160 275 K HA -0.215 4.107 4.320 0.002 0.000 0.206 275 K C 0.719 177.355 176.600 0.060 0.000 1.047 275 K CA 2.002 58.312 56.287 0.040 0.000 0.930 275 K CB 0.130 32.649 32.500 0.032 0.000 0.720 275 K HN 0.567 nan 8.250 nan 0.000 0.450 276 D N 0.304 120.714 120.400 0.016 0.000 2.340 276 D HA -0.040 4.601 4.640 0.002 0.000 0.217 276 D C -0.337 175.954 176.300 -0.015 0.000 1.081 276 D CA 0.074 54.072 54.000 -0.003 0.000 0.842 276 D CB 0.231 41.021 40.800 -0.016 0.000 0.934 276 D HN 0.234 nan 8.370 nan 0.000 0.511 277 D N -0.015 120.384 120.400 -0.002 0.000 2.945 277 D HA 0.309 4.951 4.640 0.002 0.000 0.369 277 D C -1.024 175.279 176.300 0.006 0.000 1.294 277 D CA -0.463 53.529 54.000 -0.013 0.000 0.778 277 D CB -0.024 40.763 40.800 -0.023 0.000 1.188 277 D HN 0.165 nan 8.370 nan 0.000 0.479 281 R N 5.990 126.504 120.500 0.024 0.000 2.246 281 R HA 0.578 4.919 4.340 0.002 0.000 0.332 281 R C -1.503 174.752 176.300 -0.074 0.000 0.974 281 R CA -0.442 55.556 56.100 -0.169 0.000 0.837 281 R CB 0.760 30.994 30.300 -0.110 0.000 1.145 281 R HN 0.280 nan 8.270 nan 0.000 0.467 282 F N 5.651 125.451 119.950 -0.249 0.000 2.420 282 F HA 0.281 4.810 4.527 0.002 0.000 0.352 282 F C -0.154 175.621 175.800 -0.042 0.000 1.108 282 F CA -0.055 57.903 58.000 -0.071 0.000 1.162 282 F CB 0.789 39.796 39.000 0.011 0.000 1.118 282 F HN 0.420 nan 8.300 nan 0.000 0.510 283 Y N -0.017 120.417 120.300 0.223 0.000 2.552 283 Y HA 0.648 5.200 4.550 0.002 0.000 0.337 283 Y C -1.491 174.711 175.900 0.502 0.000 1.094 283 Y CA -1.556 56.690 58.100 0.242 0.000 1.028 283 Y CB 1.409 39.896 38.460 0.045 0.000 1.321 283 Y HN 0.592 nan 8.280 nan 0.000 0.456 284 E N 2.244 122.841 120.200 0.661 0.000 2.241 284 E HA 0.304 4.655 4.350 0.002 0.000 0.263 284 E C -1.598 175.279 176.600 0.462 0.000 0.882 284 E CA -0.706 56.001 56.400 0.513 0.000 0.769 284 E CB 1.524 31.530 29.700 0.510 0.000 1.185 284 E HN 0.843 nan 8.360 nan 0.000 0.415 285 E N 2.494 122.933 120.200 0.398 0.000 2.223 285 E HA 0.263 4.615 4.350 0.002 0.000 0.282 285 E C -0.541 176.194 176.600 0.225 0.000 1.046 285 E CA -0.018 56.562 56.400 0.300 0.000 0.857 285 E CB 1.175 31.034 29.700 0.265 0.000 1.055 285 E HN 0.564 nan 8.360 nan 0.000 0.409 286 E N 3.003 123.316 120.200 0.188 0.000 2.256 286 E HA 0.424 4.775 4.350 0.002 0.000 0.243 286 E C 0.033 176.698 176.600 0.109 0.000 0.925 286 E CA -0.211 56.278 56.400 0.148 0.000 0.748 286 E CB 0.420 30.210 29.700 0.151 0.000 1.206 286 E HN 0.639 nan 8.360 nan 0.000 0.428 287 E N 0.303 120.561 120.200 0.097 0.000 2.755 287 E HA 0.073 4.424 4.350 0.002 0.000 0.164 287 E C 0.845 177.481 176.600 0.060 0.000 1.934 287 E CA 1.664 58.108 56.400 0.073 0.000 0.658 287 E CB -2.855 26.885 29.700 0.066 0.000 1.053 287 E HN 2.545 nan 8.360 nan 0.000 0.334 288 N N -2.110 116.623 118.700 0.054 0.000 2.979 288 N HA 0.204 4.946 4.740 0.002 0.000 0.234 288 N C 1.668 177.205 175.510 0.045 0.000 0.938 288 N CA 2.098 55.174 53.050 0.044 0.000 0.961 288 N CB -1.716 36.794 38.487 0.037 0.000 1.089 288 N HN 2.456 nan 8.380 nan 0.000 0.576 289 G N -2.499 106.334 108.800 0.055 0.000 4.172 289 G HA2 0.510 4.471 3.960 0.002 0.000 0.204 289 G HA3 0.510 4.471 3.960 0.002 0.000 0.204 289 G C 1.158 176.097 174.900 0.064 0.000 1.256 289 G CA 1.155 46.286 45.100 0.052 0.000 0.886 289 G HN 1.952 nan 8.290 nan 0.000 0.344 290 G N -0.383 108.462 108.800 0.074 0.000 2.684 290 G HA2 0.528 4.489 3.960 0.002 0.000 0.255 290 G HA3 0.528 4.489 3.960 0.002 0.000 0.255 290 G C -0.596 174.379 174.900 0.124 0.000 1.219 290 G CA 0.598 45.751 45.100 0.089 0.000 0.901 290 G HN 1.166 nan 8.290 nan 0.000 0.548 291 V N -0.009 119.990 119.914 0.140 0.000 2.610 291 V HA 0.262 4.383 4.120 0.002 0.000 0.298 291 V C -1.115 175.113 176.094 0.223 0.000 1.067 291 V CA -0.750 61.664 62.300 0.189 0.000 0.894 291 V CB 1.668 33.563 31.823 0.121 0.000 1.015 291 V HN 0.845 nan 8.190 nan 0.000 0.432 292 W N 5.627 127.000 121.300 0.121 0.000 2.272 292 W HA 0.637 5.299 4.660 0.003 0.000 0.318 292 W C 0.224 176.826 176.519 0.137 0.000 1.255 292 W CA -0.033 57.371 57.345 0.099 0.000 1.200 292 W CB 0.876 30.379 29.460 0.073 0.000 1.170 292 W HN 0.708 nan 8.180 nan 0.000 0.549 293 E N 4.641 124.260 120.200 -0.968 0.000 2.317 293 E HA 0.794 5.145 4.350 0.002 0.000 0.270 293 E C -0.584 175.066 176.600 -1.584 0.000 0.885 293 E CA -1.330 54.388 56.400 -1.137 0.000 0.760 293 E CB 1.944 31.292 29.700 -0.586 0.000 1.227 293 E HN 0.576 nan 8.360 nan 0.000 0.434 294 G N 1.351 109.321 108.800 -1.384 0.000 2.612 294 G HA2 0.615 4.576 3.960 0.002 0.000 0.298 294 G HA3 0.615 4.576 3.960 0.002 0.000 0.298 294 G C -1.632 172.935 174.900 -0.555 0.000 1.336 294 G CA -0.771 43.918 45.100 -0.684 0.000 0.953 294 G HN 0.321 nan 8.290 nan 0.000 0.482 295 F N 0.451 120.386 119.950 -0.024 0.000 2.469 295 F HA 0.579 5.107 4.527 0.002 0.000 0.332 295 F C 1.100 176.971 175.800 0.118 0.000 1.103 295 F CA -0.563 57.483 58.000 0.077 0.000 0.979 295 F CB 2.116 41.123 39.000 0.012 0.000 1.137 295 F HN 0.660 nan 8.300 nan 0.000 0.463 296 G N 1.113 110.153 108.800 0.399 0.000 2.391 296 G HA2 0.159 4.120 3.960 0.002 0.000 0.234 296 G HA3 0.159 4.120 3.960 0.002 0.000 0.234 296 G C -0.959 174.212 174.900 0.452 0.000 1.284 296 G CA -0.251 45.127 45.100 0.463 0.000 0.873 296 G HN 0.676 nan 8.290 nan 0.000 0.549 297 D N 1.267 121.941 120.400 0.456 0.000 2.317 297 D HA 0.583 5.224 4.640 0.002 0.000 0.234 297 D C -0.222 176.339 176.300 0.434 0.000 1.112 297 D CA -0.499 53.668 54.000 0.278 0.000 0.840 297 D CB 0.242 41.152 40.800 0.183 0.000 1.078 297 D HN 0.339 nan 8.370 nan 0.000 0.486 298 F N 0.430 120.461 119.950 0.135 0.000 2.807 298 F HA 0.587 5.115 4.527 0.002 0.000 0.316 298 F C -1.310 174.528 175.800 0.063 0.000 1.162 298 F CA -1.167 56.904 58.000 0.117 0.000 0.910 298 F CB 0.371 39.469 39.000 0.163 0.000 1.314 298 F HN 0.168 nan 8.300 nan 0.000 0.454 299 S N -0.683 115.132 115.700 0.193 0.000 2.664 299 S HA 0.624 5.095 4.470 0.002 0.000 0.304 299 S C -2.556 172.161 174.600 0.194 0.000 1.099 299 S CA -1.647 56.592 58.200 0.065 0.000 1.003 299 S CB 2.047 65.276 63.200 0.048 0.000 1.092 299 S HN 0.498 nan 8.310 nan 0.000 0.525 300 P HA -0.159 nan 4.420 nan 0.000 0.217 300 P C 1.690 179.061 177.300 0.119 0.000 1.151 300 P CA 1.979 65.152 63.100 0.121 0.000 0.849 300 P CB -0.470 31.259 31.700 0.049 0.000 0.787 301 T N -4.078 110.533 114.554 0.096 0.000 2.929 301 T HA -0.132 4.220 4.350 0.002 0.000 0.271 301 T C 1.280 176.037 174.700 0.095 0.000 1.085 301 T CA 1.178 63.327 62.100 0.081 0.000 1.125 301 T CB -0.871 68.034 68.868 0.063 0.000 0.874 301 T HN 0.089 nan 8.240 nan 0.000 0.494 302 D N 1.165 121.646 120.400 0.136 0.000 2.347 302 D HA 0.067 4.708 4.640 0.002 0.000 0.215 302 D C 0.284 176.613 176.300 0.048 0.000 0.976 302 D CA 0.246 54.308 54.000 0.104 0.000 0.884 302 D CB 0.019 40.929 40.800 0.183 0.000 0.915 302 D HN 0.324 nan 8.370 nan 0.000 0.526 303 V N 2.054 122.012 119.914 0.074 0.000 2.387 303 V HA -0.032 4.090 4.120 0.002 0.000 0.260 303 V C 0.127 176.252 176.094 0.052 0.000 1.054 303 V CA -0.412 61.900 62.300 0.020 0.000 0.967 303 V CB 0.130 31.970 31.823 0.028 0.000 1.036 303 V HN 0.109 nan 8.190 nan 0.000 0.481 304 H N 7.317 126.367 119.070 -0.033 0.000 3.004 304 H HA 0.276 4.834 4.556 0.003 0.000 0.267 304 H C 0.944 176.298 175.328 0.043 0.000 1.165 304 H CA -0.240 55.809 56.048 0.002 0.000 1.450 304 H CB -0.196 29.562 29.762 -0.008 0.000 1.488 304 H HN 0.552 nan 8.280 nan 0.000 0.478 305 R N 4.249 124.559 120.500 -0.317 0.000 3.525 305 R HA -0.280 4.061 4.340 0.002 0.000 0.276 305 R C 0.134 176.363 176.300 -0.120 0.000 1.116 305 R CA 1.040 56.983 56.100 -0.261 0.000 0.745 305 R CB -2.329 27.702 30.300 -0.448 0.000 1.185 305 R HN 1.046 nan 8.270 nan 0.000 0.454 306 Q N -3.122 116.573 119.800 -0.175 0.000 2.362 306 Q HA -0.245 4.096 4.340 0.002 0.000 0.220 306 Q C -0.105 175.570 176.000 -0.542 0.000 0.713 306 Q CA 1.906 57.496 55.803 -0.355 0.000 1.345 306 Q CB -1.292 27.157 28.738 -0.483 0.000 1.570 306 Q HN 0.463 nan 8.270 nan 0.000 0.701 307 F N -0.786 119.142 119.950 -0.036 0.000 2.825 307 F HA 0.468 4.995 4.527 0.001 0.000 0.322 307 F C 0.944 176.765 175.800 0.036 0.000 1.127 307 F CA 0.467 58.467 58.000 0.000 0.000 1.164 307 F CB 2.001 41.004 39.000 0.005 0.000 1.101 307 F HN 0.064 nan 8.300 nan 0.000 0.529 308 G N 0.575 109.466 108.800 0.151 0.000 2.703 308 G HA2 0.660 4.622 3.960 0.002 0.000 0.294 308 G HA3 0.660 4.622 3.960 0.002 0.000 0.294 308 G C -1.734 173.170 174.900 0.006 0.000 1.451 308 G CA -0.500 44.671 45.100 0.119 0.000 0.869 308 G HN -0.035 nan 8.290 nan 0.000 0.516 309 I N 0.818 121.355 120.570 -0.056 0.000 2.534 309 I HA 0.371 4.542 4.170 0.002 0.000 0.288 309 I C -0.619 175.443 176.117 -0.092 0.000 1.077 309 I CA -1.116 60.080 61.300 -0.173 0.000 1.051 309 I CB 2.516 40.275 38.000 -0.402 0.000 1.234 309 I HN 0.192 nan 8.210 nan 0.000 0.425 310 V N 6.862 126.676 119.914 -0.167 0.000 2.370 310 V HA 0.530 4.652 4.120 0.002 0.000 0.283 310 V C -0.482 175.660 176.094 0.080 0.000 1.023 310 V CA -0.388 61.798 62.300 -0.190 0.000 0.857 310 V CB 0.948 32.499 31.823 -0.452 0.000 0.985 310 V HN 0.592 nan 8.190 nan 0.000 0.443 311 F N 2.875 122.808 119.950 -0.028 0.000 2.664 311 F HA 0.811 5.339 4.527 0.002 0.000 0.317 311 F C -0.779 175.105 175.800 0.141 0.000 1.108 311 F CA -1.614 56.453 58.000 0.113 0.000 0.957 311 F CB 1.676 40.753 39.000 0.129 0.000 1.365 311 F HN 0.182 nan 8.300 nan 0.000 0.475 312 K N 0.978 121.473 120.400 0.157 0.000 2.156 312 K HA 0.499 4.821 4.320 0.002 0.000 0.254 312 K C -0.574 176.107 176.600 0.136 0.000 0.950 312 K CA -0.868 55.432 56.287 0.021 0.000 0.849 312 K CB 1.918 34.461 32.500 0.073 0.000 1.100 312 K HN 0.872 nan 8.250 nan 0.000 0.434 313 T N 0.354 114.896 114.554 -0.020 0.000 2.926 313 T HA 0.198 4.550 4.350 0.002 0.000 0.307 313 T C -2.074 172.571 174.700 -0.092 0.000 1.059 313 T CA -1.369 60.650 62.100 -0.135 0.000 1.122 313 T CB 0.514 69.279 68.868 -0.172 0.000 0.972 313 T HN 0.304 nan 8.240 nan 0.000 0.545 314 P HA 0.278 nan 4.420 nan 0.000 0.276 314 P C -0.407 176.940 177.300 0.078 0.000 1.244 314 P CA -0.826 62.258 63.100 -0.027 0.000 0.801 314 P CB 0.773 32.450 31.700 -0.040 0.000 1.006 315 K N 1.273 121.732 120.400 0.097 0.000 2.382 315 K HA 0.034 4.356 4.320 0.002 0.000 0.275 315 K C -0.050 176.589 176.600 0.065 0.000 1.009 315 K CA -0.203 56.118 56.287 0.057 0.000 0.970 315 K CB -0.032 32.494 32.500 0.044 0.000 0.934 315 K HN 0.362 nan 8.250 nan 0.000 0.479 316 Y N 3.065 123.099 120.300 -0.443 0.000 2.330 316 Y HA -0.039 4.512 4.550 0.002 0.000 0.341 316 Y C 1.281 176.859 175.900 -0.537 0.000 1.278 316 Y CA -0.068 57.552 58.100 -0.801 0.000 1.453 316 Y CB 0.844 38.492 38.460 -1.353 0.000 1.342 316 Y HN 0.654 nan 8.280 nan 0.000 0.590 317 K N 0.574 119.899 120.400 -1.791 0.000 2.360 317 K HA -0.078 4.243 4.320 0.002 0.000 0.201 317 K C -0.550 175.576 176.600 -0.791 0.000 1.046 317 K CA 1.657 57.221 56.287 -1.203 0.000 0.945 317 K CB 0.106 31.615 32.500 -1.651 0.000 0.750 317 K HN 0.487 nan 8.250 nan 0.000 0.464 318 D N 0.796 120.695 120.400 -0.835 0.000 2.319 318 D HA -0.013 4.628 4.640 0.002 0.000 0.237 318 D C 0.387 176.597 176.300 -0.149 0.000 1.353 318 D CA -0.593 53.185 54.000 -0.371 0.000 0.992 318 D CB 1.798 42.397 40.800 -0.335 0.000 1.368 318 D HN -0.038 nan 8.370 nan 0.000 0.564 319 V N 1.307 121.156 119.914 -0.109 0.000 3.510 319 V HA 0.169 4.291 4.120 0.002 0.000 0.270 319 V C 0.682 176.765 176.094 -0.018 0.000 1.201 319 V CA 0.592 62.865 62.300 -0.045 0.000 1.166 319 V CB -0.402 31.397 31.823 -0.041 0.000 0.825 319 V HN 0.335 nan 8.190 nan 0.000 0.484 320 N N 1.451 120.136 118.700 -0.025 0.000 2.236 320 N HA 0.296 5.037 4.740 0.002 0.000 0.196 320 N C 0.794 176.305 175.510 0.002 0.000 1.114 320 N CA 0.235 53.279 53.050 -0.010 0.000 0.859 320 N CB 0.340 38.816 38.487 -0.019 0.000 0.982 320 N HN 0.788 nan 8.380 nan 0.000 0.493 321 I N -0.303 120.277 120.570 0.016 0.000 2.932 321 I HA -0.030 4.141 4.170 0.002 0.000 0.295 321 I C 1.379 177.511 176.117 0.024 0.000 1.227 321 I CA 0.308 61.624 61.300 0.028 0.000 1.429 321 I CB 0.573 38.608 38.000 0.059 0.000 1.339 321 I HN -0.111 nan 8.210 nan 0.000 0.589 322 T N 0.339 114.905 114.554 0.019 0.000 3.023 322 T HA 0.316 4.667 4.350 0.002 0.000 0.253 322 T C 0.477 175.188 174.700 0.018 0.000 1.038 322 T CA -0.234 61.877 62.100 0.018 0.000 0.962 322 T CB 0.180 69.055 68.868 0.010 0.000 1.018 322 T HN 0.619 nan 8.240 nan 0.000 0.521 323 K N 1.857 122.267 120.400 0.017 0.000 2.435 323 K HA 0.587 4.908 4.320 0.002 0.000 0.251 323 K C -3.207 173.399 176.600 0.010 0.000 0.954 323 K CA -2.587 53.708 56.287 0.012 0.000 0.820 323 K CB 1.446 33.949 32.500 0.005 0.000 1.292 323 K HN -0.044 nan 8.250 nan 0.000 0.436 324 P HA 0.110 nan 4.420 nan 0.000 0.267 324 P C -1.141 176.130 177.300 -0.048 0.000 1.200 324 P CA -0.122 62.975 63.100 -0.006 0.000 0.772 324 P CB 0.520 32.218 31.700 -0.003 0.000 0.855 325 A N 1.856 124.612 122.820 -0.106 0.000 2.330 325 A HA 0.556 4.878 4.320 0.002 0.000 0.313 325 A C -0.337 177.157 177.584 -0.150 0.000 1.124 325 A CA -0.390 51.560 52.037 -0.145 0.000 0.774 325 A CB 0.801 19.621 19.000 -0.301 0.000 1.198 325 A HN 0.364 nan 8.150 nan 0.000 0.465 326 S N 1.141 116.764 115.700 -0.128 0.000 2.438 326 S HA 0.554 5.025 4.470 0.002 0.000 0.293 326 S C 0.363 174.828 174.600 -0.225 0.000 1.141 326 S CA -0.296 57.788 58.200 -0.193 0.000 1.080 326 S CB 0.733 63.813 63.200 -0.200 0.000 0.978 326 S HN 1.401 nan 8.310 nan 0.000 0.479 327 V N 1.161 120.927 119.914 -0.246 0.000 3.139 327 V HA 0.833 4.955 4.120 0.002 0.000 0.310 327 V C -1.292 174.464 176.094 -0.564 0.000 1.260 327 V CA -0.979 61.200 62.300 -0.202 0.000 1.064 327 V CB 1.121 33.078 31.823 0.222 0.000 1.160 327 V HN 0.574 nan 8.190 nan 0.000 0.470 328 F N -0.709 119.082 119.950 -0.266 0.000 2.561 328 F HA 0.866 5.394 4.527 0.002 0.000 0.321 328 F C -0.186 175.328 175.800 -0.476 0.000 1.065 328 F CA -0.786 56.937 58.000 -0.462 0.000 0.934 328 F CB 2.352 40.837 39.000 -0.858 0.000 1.215 328 F HN 0.406 nan 8.300 nan 0.000 0.471 329 V N 1.743 121.567 119.914 -0.151 0.000 2.709 329 V HA 0.608 4.729 4.120 0.002 0.000 0.308 329 V C -1.076 174.966 176.094 -0.086 0.000 1.062 329 V CA -0.757 61.329 62.300 -0.357 0.000 0.901 329 V CB 1.783 33.164 31.823 -0.737 0.000 1.003 329 V HN 0.787 nan 8.190 nan 0.000 0.425 330 Q N 3.780 123.553 119.800 -0.045 0.000 2.377 330 Q HA 0.731 5.072 4.340 0.002 0.000 0.279 330 Q C -1.686 174.291 176.000 -0.038 0.000 1.049 330 Q CA -0.993 54.820 55.803 0.016 0.000 0.825 330 Q CB 2.397 31.212 28.738 0.129 0.000 1.401 330 Q HN 0.565 nan 8.270 nan 0.000 0.404 331 L N 1.692 122.893 121.223 -0.036 0.000 2.461 331 L HA 0.469 4.811 4.340 0.002 0.000 0.272 331 L C 0.218 177.090 176.870 0.004 0.000 1.197 331 L CA 0.010 54.835 54.840 -0.026 0.000 0.836 331 L CB 0.459 42.499 42.059 -0.031 0.000 1.105 331 L HN 0.710 nan 8.230 nan 0.000 0.477 332 R N 1.649 122.166 120.500 0.029 0.000 2.604 332 R HA 0.425 4.767 4.340 0.002 0.000 0.270 332 R C -1.209 175.108 176.300 0.028 0.000 1.052 332 R CA -0.874 55.245 56.100 0.031 0.000 0.902 332 R CB 1.620 31.958 30.300 0.065 0.000 1.233 332 R HN 0.552 nan 8.270 nan 0.000 0.455 333 R N 2.378 122.880 120.500 0.004 0.000 2.312 333 R HA 0.227 4.569 4.340 0.002 0.000 0.311 333 R C 0.564 176.852 176.300 -0.020 0.000 1.004 333 R CA -0.219 55.876 56.100 -0.007 0.000 0.902 333 R CB 1.097 31.387 30.300 -0.017 0.000 1.073 333 R HN 0.617 nan 8.270 nan 0.000 0.457 334 K N 0.592 120.973 120.400 -0.032 0.000 2.097 334 K HA -0.141 4.180 4.320 0.002 0.000 0.205 334 K C 1.896 178.468 176.600 -0.046 0.000 1.050 334 K CA 1.888 58.143 56.287 -0.053 0.000 0.938 334 K CB 0.095 32.553 32.500 -0.070 0.000 0.718 334 K HN 0.647 nan 8.250 nan 0.000 0.442 335 S N 1.634 117.311 115.700 -0.038 0.000 2.368 335 S HA -0.156 4.316 4.470 0.002 0.000 0.225 335 S C 1.329 175.910 174.600 -0.031 0.000 1.030 335 S CA 1.706 59.886 58.200 -0.034 0.000 0.999 335 S CB -0.210 62.972 63.200 -0.030 0.000 0.844 335 S HN 0.431 nan 8.310 nan 0.000 0.459 336 D N 0.144 120.526 120.400 -0.029 0.000 2.539 336 D HA 0.214 4.855 4.640 0.002 0.000 0.232 336 D C 0.802 177.086 176.300 -0.027 0.000 1.256 336 D CA -0.254 53.730 54.000 -0.027 0.000 0.810 336 D CB -0.756 40.029 40.800 -0.024 0.000 1.090 336 D HN 0.389 nan 8.370 nan 0.000 0.519 337 L N -0.684 120.523 121.223 -0.027 0.000 4.491 337 L HA -0.219 4.122 4.340 0.002 0.000 0.433 337 L C -0.078 176.777 176.870 -0.026 0.000 1.135 337 L CA 0.941 55.766 54.840 -0.024 0.000 0.971 337 L CB -1.470 40.573 42.059 -0.027 0.000 1.949 337 L HN 0.198 nan 8.230 nan 0.000 0.953 338 E N 1.553 121.738 120.200 -0.025 0.000 2.437 338 E HA 0.225 4.576 4.350 0.002 0.000 0.263 338 E C 0.799 177.384 176.600 -0.024 0.000 1.030 338 E CA 1.020 57.404 56.400 -0.026 0.000 0.934 338 E CB 0.851 30.538 29.700 -0.022 0.000 0.943 338 E HN 0.376 nan 8.360 nan 0.000 0.444 339 T N -1.916 112.620 114.554 -0.029 0.000 2.901 339 T HA 0.509 4.860 4.350 0.002 0.000 0.293 339 T C 0.130 174.818 174.700 -0.020 0.000 1.084 339 T CA -0.941 61.142 62.100 -0.027 0.000 1.008 339 T CB 1.427 70.264 68.868 -0.051 0.000 1.170 339 T HN 0.339 nan 8.240 nan 0.000 0.509 340 S N 0.612 116.305 115.700 -0.011 0.000 2.632 340 S HA 0.401 4.872 4.470 0.002 0.000 0.267 340 S C -0.026 174.576 174.600 0.005 0.000 1.276 340 S CA -0.775 57.424 58.200 -0.002 0.000 0.998 340 S CB 0.167 63.368 63.200 0.002 0.000 0.953 340 S HN 0.727 nan 8.310 nan 0.000 0.547 341 E N 2.611 122.817 120.200 0.009 0.000 2.452 341 E HA 0.196 4.547 4.350 0.002 0.000 0.261 341 E C -1.999 174.626 176.600 0.041 0.000 0.987 341 E CA -1.474 54.934 56.400 0.014 0.000 0.926 341 E CB -0.012 29.697 29.700 0.014 0.000 0.934 341 E HN 0.527 nan 8.360 nan 0.000 0.452 342 P HA 0.143 nan 4.420 nan 0.000 0.274 342 P C -0.292 177.097 177.300 0.148 0.000 1.231 342 P CA -0.272 62.904 63.100 0.127 0.000 0.790 342 P CB 0.999 32.780 31.700 0.135 0.000 0.951 343 K N 2.197 122.686 120.400 0.147 0.000 2.156 343 K HA 0.506 4.828 4.320 0.002 0.000 0.250 343 K C -2.442 174.253 176.600 0.157 0.000 0.955 343 K CA -2.232 54.136 56.287 0.135 0.000 0.855 343 K CB 0.891 33.430 32.500 0.065 0.000 1.101 343 K HN 0.279 nan 8.250 nan 0.000 0.434 344 P HA 0.226 nan 4.420 nan 0.000 0.275 344 P C -1.024 176.248 177.300 -0.045 0.000 1.228 344 P CA -0.125 62.906 63.100 -0.115 0.000 0.786 344 P CB 0.345 31.978 31.700 -0.111 0.000 0.927 345 F N 3.133 122.909 119.950 -0.290 0.000 2.574 345 F HA 0.497 5.026 4.527 0.002 0.000 0.313 345 F C -1.706 173.921 175.800 -0.288 0.000 1.130 345 F CA -1.139 56.718 58.000 -0.238 0.000 0.936 345 F CB 1.407 40.281 39.000 -0.209 0.000 1.219 345 F HN 0.055 nan 8.300 nan 0.000 0.445 346 L N 7.131 127.855 121.223 -0.832 0.000 2.276 346 L HA 0.480 4.821 4.340 0.002 0.000 0.286 346 L C -1.692 174.833 176.870 -0.574 0.000 1.024 346 L CA -0.310 54.218 54.840 -0.519 0.000 0.826 346 L CB 0.196 42.053 42.059 -0.337 0.000 1.211 346 L HN 0.516 nan 8.230 nan 0.000 0.422 347 Y N 5.353 125.470 120.300 -0.306 0.000 2.336 347 Y HA 0.383 4.934 4.550 0.002 0.000 0.335 347 Y C -0.355 175.384 175.900 -0.269 0.000 1.046 347 Y CA -0.037 57.855 58.100 -0.346 0.000 1.198 347 Y CB 0.507 38.671 38.460 -0.494 0.000 1.182 347 Y HN 0.563 nan 8.280 nan 0.000 0.502 348 Y N 2.674 123.000 120.300 0.042 0.000 2.446 348 Y HA 0.753 5.305 4.550 0.002 0.000 0.338 348 Y C -2.903 173.008 175.900 0.017 0.000 1.055 348 Y CA -4.411 53.684 58.100 -0.008 0.000 1.101 348 Y CB 0.271 38.708 38.460 -0.039 0.000 1.221 348 Y HN 0.390 nan 8.280 nan 0.000 0.460 349 P HA -0.032 nan 4.420 nan 0.000 0.269 349 P C 0.007 177.409 177.300 0.170 0.000 1.211 349 P CA -0.021 63.155 63.100 0.127 0.000 0.781 349 P CB 0.705 32.455 31.700 0.083 0.000 0.877 350 E N 0.000 120.261 120.200 0.101 0.000 2.725 350 E HA 0.000 4.351 4.350 0.002 0.000 0.291 350 E CA 0.000 56.456 56.400 0.093 0.000 0.976 350 E CB 0.000 29.732 29.700 0.053 0.000 0.812 350 E HN 0.000 nan 8.360 nan 0.000 0.440