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 3g76_1_F DATA FIRST_RESID 255 DATA SEQUENCE NLPRNPSMAD YEARIFTFGT WIYSVNKEQL ARAGFYALGE GDKVKCFHCG DATA SEQUENCE GGLTDWKPSE DPWEQHAKWY PGCKYLLEQK GQEYINNIHL THSLEECLVR DATA SEQUENCE TTHH 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 255 N HA 0.000 nan 4.740 nan 0.000 0.220 255 N C 0.000 175.505 175.510 -0.008 0.000 1.280 255 N CA 0.000 53.056 53.050 0.010 0.000 0.885 255 N CB 0.000 38.523 38.487 0.060 0.000 1.341 256 L N 1.039 122.211 121.223 -0.085 0.000 2.331 256 L HA 0.754 5.094 4.340 -0.000 0.000 0.275 256 L C -1.611 175.058 176.870 -0.335 0.000 1.022 256 L CA -1.993 52.777 54.840 -0.116 0.000 0.812 256 L CB 1.136 43.166 42.059 -0.049 0.000 1.257 256 L HN 0.213 nan 8.230 nan 0.000 0.435 257 P HA 0.032 nan 4.420 nan 0.000 0.262 257 P C 0.124 177.229 177.300 -0.324 0.000 1.182 257 P CA 0.061 62.801 63.100 -0.601 0.000 0.761 257 P CB 0.673 32.211 31.700 -0.271 0.000 0.795 258 R N 1.672 121.972 120.500 -0.332 0.000 2.127 258 R HA -0.132 4.208 4.340 -0.000 0.000 0.238 258 R C 0.658 176.903 176.300 -0.092 0.000 1.134 258 R CA 1.171 57.168 56.100 -0.172 0.000 0.975 258 R CB -0.105 30.107 30.300 -0.147 0.000 0.865 258 R HN 0.477 nan 8.270 nan 0.000 0.447 259 N N -0.535 118.126 118.700 -0.064 0.000 2.716 259 N HA 0.166 4.906 4.740 -0.000 0.000 0.253 259 N C -2.392 173.160 175.510 0.069 0.000 1.170 259 N CA -2.125 50.919 53.050 -0.011 0.000 0.807 259 N CB 1.578 40.057 38.487 -0.012 0.000 1.183 259 N HN -0.224 nan 8.380 nan 0.000 0.524 260 P HA -0.050 nan 4.420 nan 0.000 0.225 260 P C 1.355 178.650 177.300 -0.009 0.000 1.156 260 P CA 0.553 63.696 63.100 0.073 0.000 0.787 260 P CB 0.424 32.141 31.700 0.029 0.000 0.802 261 S N -0.683 114.978 115.700 -0.064 0.000 2.387 261 S HA -0.144 4.326 4.470 -0.000 0.000 0.230 261 S C 1.477 175.967 174.600 -0.184 0.000 1.035 261 S CA 1.252 59.376 58.200 -0.125 0.000 1.014 261 S CB -0.715 62.393 63.200 -0.153 0.000 0.836 261 S HN -0.055 nan 8.310 nan 0.000 0.466 262 M N 0.942 120.412 119.600 -0.217 0.000 2.551 262 M HA 0.369 4.849 4.480 -0.000 0.000 0.252 262 M C 1.604 177.711 176.300 -0.321 0.000 1.219 262 M CA 0.022 55.146 55.300 -0.293 0.000 0.978 262 M CB -0.872 31.423 32.600 -0.509 0.000 1.533 262 M HN 0.442 nan 8.290 nan 0.000 0.474 263 A N -0.221 122.467 122.820 -0.220 0.000 2.070 263 A HA -0.075 4.245 4.320 -0.000 0.000 0.220 263 A C 0.945 178.256 177.584 -0.456 0.000 1.159 263 A CA 1.003 52.818 52.037 -0.371 0.000 0.656 263 A CB -0.229 18.759 19.000 -0.019 0.000 0.800 263 A HN 0.347 nan 8.150 nan 0.000 0.453 264 D N -2.376 117.859 120.400 -0.275 0.000 2.225 264 D HA 0.263 4.903 4.640 -0.000 0.000 0.249 264 D C 0.470 176.694 176.300 -0.125 0.000 1.052 264 D CA -0.341 53.567 54.000 -0.153 0.000 0.909 264 D CB 0.916 41.672 40.800 -0.073 0.000 1.186 264 D HN 0.270 nan 8.370 nan 0.000 0.431 265 Y N 2.584 122.803 120.300 -0.135 0.000 2.242 265 Y HA -0.184 4.366 4.550 -0.000 0.000 0.291 265 Y C 1.767 177.661 175.900 -0.010 0.000 1.137 265 Y CA 1.731 59.791 58.100 -0.067 0.000 1.181 265 Y CB 0.263 38.711 38.460 -0.021 0.000 0.989 265 Y HN 0.387 nan 8.280 nan 0.000 0.527 266 E N 0.338 120.502 120.200 -0.060 0.000 2.153 266 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 266 E C 2.311 178.900 176.600 -0.017 0.000 0.988 266 E CA 1.272 57.626 56.400 -0.077 0.000 0.811 266 E CB -0.528 29.195 29.700 0.037 0.000 0.746 266 E HN 0.556 nan 8.360 nan 0.000 0.466 267 A N 0.640 123.432 122.820 -0.047 0.000 1.930 267 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 267 A C 1.998 179.542 177.584 -0.066 0.000 1.175 267 A CA 1.289 53.288 52.037 -0.062 0.000 0.627 267 A CB -0.178 18.735 19.000 -0.144 0.000 0.815 267 A HN 0.076 nan 8.150 nan 0.000 0.443 268 R N -0.484 119.954 120.500 -0.103 0.000 2.055 268 R HA -0.029 4.311 4.340 -0.000 0.000 0.226 268 R C 1.984 178.297 176.300 0.022 0.000 1.135 268 R CA 1.462 57.541 56.100 -0.036 0.000 0.959 268 R CB -0.664 29.657 30.300 0.035 0.000 0.854 268 R HN 0.642 nan 8.270 nan 0.000 0.431 269 I N -1.153 119.368 120.570 -0.081 0.000 2.530 269 I HA -0.185 3.984 4.170 -0.000 0.000 0.257 269 I C 2.011 178.160 176.117 0.053 0.000 1.179 269 I CA 1.321 62.630 61.300 0.016 0.000 1.440 269 I CB -0.753 37.073 38.000 -0.289 0.000 1.087 269 I HN -0.011 nan 8.210 nan 0.000 0.440 270 F N 2.362 122.252 119.950 -0.100 0.000 2.095 270 F HA -0.290 4.237 4.527 -0.001 0.000 0.298 270 F C 2.731 178.488 175.800 -0.071 0.000 1.104 270 F CA 2.206 60.160 58.000 -0.076 0.000 1.232 270 F CB -0.191 38.752 39.000 -0.094 0.000 0.987 270 F HN 0.249 nan 8.300 nan 0.000 0.475 271 T N -2.410 112.207 114.554 0.105 0.000 2.962 271 T HA -0.205 4.145 4.350 -0.000 0.000 0.270 271 T C 1.430 176.045 174.700 -0.143 0.000 1.088 271 T CA 0.961 63.017 62.100 -0.074 0.000 1.127 271 T CB -0.982 67.749 68.868 -0.228 0.000 0.883 271 T HN 0.252 nan 8.240 nan 0.000 0.493 272 F N 1.653 121.618 119.950 0.024 0.000 2.773 272 F HA 0.382 4.908 4.527 -0.000 0.000 0.304 272 F C 2.379 178.244 175.800 0.107 0.000 1.129 272 F CA -0.428 57.572 58.000 -0.001 0.000 1.378 272 F CB -0.199 38.663 39.000 -0.232 0.000 1.095 272 F HN 0.271 nan 8.300 nan 0.000 0.565 273 G N -0.822 108.103 108.800 0.208 0.000 2.448 273 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.219 273 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.219 273 G C 1.628 176.628 174.900 0.168 0.000 1.127 273 G CA 1.367 46.549 45.100 0.137 0.000 0.766 273 G HN 0.302 nan 8.290 nan 0.000 0.552 274 T N -0.475 114.211 114.554 0.220 0.000 3.244 274 T HA 0.138 4.488 4.350 -0.000 0.000 0.254 274 T C -0.024 174.839 174.700 0.272 0.000 1.024 274 T CA -0.850 61.365 62.100 0.192 0.000 0.920 274 T CB -0.451 68.507 68.868 0.149 0.000 1.042 274 T HN 0.335 nan 8.240 nan 0.000 0.572 275 W N 2.520 123.889 121.300 0.114 0.000 2.485 275 W HA 0.292 4.952 4.660 -0.000 0.000 0.315 275 W C 0.221 176.755 176.519 0.024 0.000 1.304 275 W CA -0.765 56.671 57.345 0.152 0.000 1.345 275 W CB 0.376 29.979 29.460 0.238 0.000 1.368 275 W HN 0.387 nan 8.180 nan 0.000 0.497 276 I N 3.425 123.663 120.570 -0.554 0.000 3.877 276 I HA 0.276 4.446 4.170 -0.000 0.000 0.332 276 I C -1.142 174.419 176.117 -0.927 0.000 1.525 276 I CA -0.216 60.707 61.300 -0.629 0.000 1.146 276 I CB -0.542 37.100 38.000 -0.596 0.000 1.137 276 I HN 0.121 nan 8.210 nan 0.000 0.424 277 Y N 0.459 120.276 120.300 -0.805 0.000 2.487 277 Y HA 0.444 4.994 4.550 -0.000 0.000 0.337 277 Y C 1.864 177.658 175.900 -0.178 0.000 1.076 277 Y CA -0.228 57.536 58.100 -0.560 0.000 1.115 277 Y CB 1.895 39.877 38.460 -0.796 0.000 1.235 277 Y HN 0.112 nan 8.280 nan 0.000 0.468 278 S N -0.608 115.155 115.700 0.106 0.000 2.383 278 S HA -0.090 4.379 4.470 -0.000 0.000 0.229 278 S C 0.528 175.214 174.600 0.143 0.000 1.030 278 S CA 0.570 58.832 58.200 0.103 0.000 1.002 278 S CB -0.884 62.374 63.200 0.097 0.000 0.829 278 S HN 0.354 nan 8.310 nan 0.000 0.467 279 V N 4.354 124.385 119.914 0.195 0.000 2.452 279 V HA 0.035 4.154 4.120 -0.000 0.000 0.286 279 V C 0.841 176.979 176.094 0.072 0.000 0.995 279 V CA -0.481 61.886 62.300 0.111 0.000 1.116 279 V CB -0.958 30.852 31.823 -0.022 0.000 0.954 279 V HN 0.514 nan 8.190 nan 0.000 0.473 280 N N 5.422 124.103 118.700 -0.032 0.000 2.332 280 N HA -0.084 4.656 4.740 -0.000 0.000 0.274 280 N C 1.369 176.681 175.510 -0.330 0.000 1.351 280 N CA 0.362 53.354 53.050 -0.096 0.000 0.875 280 N CB 0.625 39.078 38.487 -0.057 0.000 1.140 280 N HN 0.856 nan 8.380 nan 0.000 0.489 281 K N 2.918 123.086 120.400 -0.386 0.000 2.148 281 K HA -0.126 4.194 4.320 -0.000 0.000 0.204 281 K C 1.000 177.171 176.600 -0.715 0.000 1.050 281 K CA 1.076 56.820 56.287 -0.905 0.000 0.942 281 K CB 0.113 32.240 32.500 -0.622 0.000 0.724 281 K HN 0.347 nan 8.250 nan 0.000 0.446 282 E N 1.469 121.491 120.200 -0.295 0.000 2.072 282 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 282 E C 2.136 178.702 176.600 -0.057 0.000 0.985 282 E CA 1.282 57.635 56.400 -0.078 0.000 0.801 282 E CB 0.004 29.720 29.700 0.027 0.000 0.750 282 E HN 0.376 nan 8.360 nan 0.000 0.452 283 Q N -0.066 119.653 119.800 -0.136 0.000 2.046 283 Q HA -0.103 4.237 4.340 -0.000 0.000 0.200 283 Q C 2.298 178.184 176.000 -0.189 0.000 0.975 283 Q CA 1.109 56.852 55.803 -0.100 0.000 0.836 283 Q CB -0.178 28.517 28.738 -0.071 0.000 0.896 283 Q HN 0.290 nan 8.270 nan 0.000 0.428 284 L N 0.244 121.239 121.223 -0.381 0.000 2.013 284 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 284 L C 2.536 179.417 176.870 0.019 0.000 1.073 284 L CA 1.234 55.857 54.840 -0.361 0.000 0.753 284 L CB -0.790 40.741 42.059 -0.880 0.000 0.890 284 L HN 0.231 nan 8.230 nan 0.000 0.432 285 A N -0.251 122.534 122.820 -0.059 0.000 1.969 285 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 285 A C 2.420 180.184 177.584 0.300 0.000 1.169 285 A CA 1.304 53.476 52.037 0.225 0.000 0.635 285 A CB -0.456 18.631 19.000 0.145 0.000 0.810 285 A HN 0.311 nan 8.150 nan 0.000 0.445 286 R N -0.807 119.830 120.500 0.229 0.000 2.115 286 R HA 0.003 4.342 4.340 -0.000 0.000 0.226 286 R C 2.124 178.480 176.300 0.093 0.000 1.100 286 R CA 0.955 57.181 56.100 0.209 0.000 0.980 286 R CB -0.260 30.141 30.300 0.169 0.000 0.875 286 R HN 0.487 nan 8.270 nan 0.000 0.445 287 A N -0.271 122.383 122.820 -0.275 0.000 2.235 287 A HA 0.152 4.472 4.320 -0.000 0.000 0.208 287 A C 1.241 178.903 177.584 0.131 0.000 1.172 287 A CA 0.963 52.540 52.037 -0.766 0.000 0.786 287 A CB 0.013 18.627 19.000 -0.645 0.000 0.804 287 A HN 0.459 nan 8.150 nan 0.000 0.479 288 G N -2.299 106.657 108.800 0.259 0.000 2.134 288 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.209 288 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.209 288 G C -0.140 174.805 174.900 0.076 0.000 0.993 288 G CA -0.118 45.119 45.100 0.230 0.000 0.669 288 G HN 0.276 nan 8.290 nan 0.000 0.519 289 F N 0.531 120.607 119.950 0.211 0.000 2.379 289 F HA 0.714 5.241 4.527 -0.000 0.000 0.332 289 F C 0.640 176.593 175.800 0.255 0.000 1.096 289 F CA -0.756 57.347 58.000 0.171 0.000 1.105 289 F CB 1.010 40.068 39.000 0.096 0.000 1.189 289 F HN 0.285 nan 8.300 nan 0.000 0.515 290 Y N 0.350 120.747 120.300 0.161 0.000 2.512 290 Y HA 0.854 5.403 4.550 -0.000 0.000 0.348 290 Y C -0.533 175.132 175.900 -0.393 0.000 0.990 290 Y CA -2.002 55.966 58.100 -0.221 0.000 1.033 290 Y CB 0.453 38.817 38.460 -0.161 0.000 1.259 290 Y HN 0.764 nan 8.280 nan 0.000 0.461 291 A N 2.791 125.118 122.820 -0.822 0.000 2.327 291 A HA 0.533 4.853 4.320 -0.000 0.000 0.255 291 A C 0.000 177.486 177.584 -0.164 0.000 1.099 291 A CA -0.440 51.283 52.037 -0.523 0.000 0.801 291 A CB 0.175 18.844 19.000 -0.551 0.000 1.062 291 A HN 1.010 nan 8.150 nan 0.000 0.496 292 L N 0.197 121.392 121.223 -0.047 0.000 3.298 292 L HA 0.336 4.676 4.340 -0.000 0.000 0.296 292 L C 1.482 178.382 176.870 0.050 0.000 1.237 292 L CA 0.550 55.398 54.840 0.013 0.000 1.038 292 L CB 0.214 42.260 42.059 -0.021 0.000 1.423 292 L HN 1.222 nan 8.230 nan 0.000 0.605 293 G N 0.479 109.324 108.800 0.076 0.000 2.900 293 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.223 293 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.223 293 G C 0.336 175.297 174.900 0.101 0.000 1.293 293 G CA 0.011 45.162 45.100 0.085 0.000 0.792 293 G HN 0.352 nan 8.290 nan 0.000 0.527 294 E N 1.703 121.954 120.200 0.085 0.000 2.398 294 E HA 0.467 4.817 4.350 -0.000 0.000 0.263 294 E C 1.610 178.281 176.600 0.118 0.000 1.046 294 E CA 1.082 57.531 56.400 0.082 0.000 0.908 294 E CB 0.258 29.991 29.700 0.054 0.000 0.963 294 E HN 1.080 nan 8.360 nan 0.000 0.431 295 G N 3.511 112.376 108.800 0.108 0.000 3.304 295 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.859 295 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.859 295 G C 0.588 175.517 174.900 0.049 0.000 0.958 295 G CA 1.277 46.448 45.100 0.119 0.000 0.765 295 G HN 0.791 nan 8.290 nan 0.000 1.149 296 D N 0.403 120.660 120.400 -0.238 0.000 2.349 296 D HA 0.074 4.714 4.640 -0.000 0.000 0.224 296 D C 0.781 177.234 176.300 0.254 0.000 1.029 296 D CA 0.242 54.122 54.000 -0.200 0.000 0.879 296 D CB -0.132 40.373 40.800 -0.491 0.000 0.906 296 D HN 0.430 nan 8.370 nan 0.000 0.528 297 K N 1.005 121.497 120.400 0.152 0.000 2.441 297 K HA 0.111 4.431 4.320 -0.000 0.000 0.273 297 K C 0.034 176.695 176.600 0.102 0.000 1.090 297 K CA 0.368 56.728 56.287 0.122 0.000 1.158 297 K CB 0.396 32.936 32.500 0.067 0.000 0.847 297 K HN 0.151 nan 8.250 nan 0.000 0.483 298 V N 0.065 120.036 119.914 0.096 0.000 3.040 298 V HA 0.574 4.693 4.120 -0.000 0.000 0.312 298 V C -0.427 175.657 176.094 -0.017 0.000 1.115 298 V CA -1.199 61.096 62.300 -0.008 0.000 0.998 298 V CB 2.314 34.185 31.823 0.080 0.000 1.042 298 V HN 0.549 nan 8.190 nan 0.000 0.433 299 K N 0.448 120.663 120.400 -0.308 0.000 2.352 299 K HA 0.689 5.009 4.320 -0.000 0.000 0.240 299 K C -1.326 175.140 176.600 -0.223 0.000 1.017 299 K CA -0.508 55.612 56.287 -0.278 0.000 0.851 299 K CB 2.250 34.490 32.500 -0.432 0.000 1.261 299 K HN 0.985 nan 8.250 nan 0.000 0.451 300 C N 2.235 121.402 119.300 -0.223 0.000 2.358 300 C HA 0.371 4.831 4.460 -0.000 0.000 0.342 300 C C 1.753 176.781 174.990 0.062 0.000 1.234 300 C CA -0.776 58.076 59.018 -0.275 0.000 1.969 300 C CB -0.906 26.503 27.740 -0.552 0.000 2.346 300 C HN 0.909 nan 8.230 nan 0.000 0.525 301 F N 3.067 123.039 119.950 0.037 0.000 2.407 301 F HA 0.048 4.575 4.527 -0.000 0.000 0.299 301 F C 1.942 177.739 175.800 -0.004 0.000 1.097 301 F CA 1.618 59.643 58.000 0.042 0.000 1.422 301 F CB -0.594 38.369 39.000 -0.062 0.000 1.067 301 F HN 0.819 nan 8.300 nan 0.000 0.539 302 H N 0.646 119.117 119.070 -0.998 0.000 2.300 302 H HA -0.025 4.530 4.556 -0.000 0.000 0.322 302 H C 2.292 177.409 175.328 -0.353 0.000 1.088 302 H CA 1.727 57.250 56.048 -0.874 0.000 1.532 302 H CB -0.259 28.966 29.762 -0.896 0.000 1.488 302 H HN 0.401 nan 8.280 nan 0.000 0.607 303 C N 0.580 119.844 119.300 -0.061 0.000 2.472 303 C HA 0.328 4.788 4.460 -0.000 0.000 0.278 303 C C 1.784 176.670 174.990 -0.173 0.000 1.447 303 C CA 0.523 59.507 59.018 -0.058 0.000 1.773 303 C CB -0.955 26.819 27.740 0.057 0.000 1.793 303 C HN 0.839 nan 8.230 nan 0.000 0.544 304 G N 0.398 109.083 108.800 -0.191 0.000 2.179 304 G HA2 0.033 3.993 3.960 -0.000 0.000 0.257 304 G HA3 0.033 3.993 3.960 -0.000 0.000 0.257 304 G C 0.366 175.110 174.900 -0.259 0.000 1.010 304 G CA 0.281 45.285 45.100 -0.159 0.000 0.736 304 G HN 1.283 nan 8.290 nan 0.000 0.513 305 G N -0.326 108.182 108.800 -0.486 0.000 2.390 305 G HA2 0.694 4.653 3.960 -0.000 0.000 0.270 305 G HA3 0.694 4.653 3.960 -0.000 0.000 0.270 305 G C 0.398 175.077 174.900 -0.368 0.000 1.211 305 G CA 0.362 44.912 45.100 -0.916 0.000 0.842 305 G HN 1.168 nan 8.290 nan 0.000 0.519 306 G N 0.377 109.118 108.800 -0.097 0.000 2.415 306 G HA2 0.600 4.560 3.960 -0.000 0.000 0.327 306 G HA3 0.600 4.560 3.960 -0.000 0.000 0.327 306 G C -0.862 174.136 174.900 0.163 0.000 1.182 306 G CA -0.592 44.554 45.100 0.076 0.000 0.924 306 G HN 0.601 nan 8.290 nan 0.000 0.470 307 L N 1.379 122.697 121.223 0.158 0.000 2.408 307 L HA 0.727 5.067 4.340 -0.000 0.000 0.268 307 L C 0.309 177.204 176.870 0.041 0.000 0.986 307 L CA -0.750 54.082 54.840 -0.014 0.000 0.820 307 L CB 2.896 44.873 42.059 -0.135 0.000 1.303 307 L HN 0.798 nan 8.230 nan 0.000 0.411 308 T N -2.846 111.637 114.554 -0.118 0.000 2.865 308 T HA 0.500 4.849 4.350 -0.000 0.000 0.294 308 T C -0.490 174.147 174.700 -0.105 0.000 1.119 308 T CA -0.587 61.508 62.100 -0.007 0.000 1.007 308 T CB 1.830 70.685 68.868 -0.023 0.000 1.225 308 T HN 0.604 nan 8.240 nan 0.000 0.515 309 D N -0.207 120.192 120.400 -0.001 0.000 2.746 309 D HA -0.106 4.534 4.640 -0.000 0.000 0.236 309 D C -0.965 175.332 176.300 -0.005 0.000 1.129 309 D CA 0.798 54.788 54.000 -0.017 0.000 0.691 309 D CB -1.573 39.192 40.800 -0.058 0.000 1.077 309 D HN 0.564 nan 8.370 nan 0.000 0.432 310 W N 0.740 121.989 121.300 -0.084 0.000 2.124 310 W HA 0.218 4.878 4.660 -0.000 0.000 0.356 310 W C 1.324 177.840 176.519 -0.006 0.000 1.302 310 W CA 0.162 57.482 57.345 -0.041 0.000 1.293 310 W CB 0.461 29.896 29.460 -0.042 0.000 1.199 310 W HN -0.238 nan 8.180 nan 0.000 0.606 311 K N 1.113 121.684 120.400 0.286 0.000 2.211 311 K HA 0.315 4.635 4.320 -0.000 0.000 0.237 311 K C -1.681 175.046 176.600 0.211 0.000 1.002 311 K CA -2.094 54.308 56.287 0.193 0.000 0.885 311 K CB 0.117 32.699 32.500 0.136 0.000 1.136 311 K HN -0.031 nan 8.250 nan 0.000 0.448 312 P HA -0.096 nan 4.420 nan 0.000 0.217 312 P C 1.033 178.411 177.300 0.131 0.000 1.151 312 P CA 1.283 64.463 63.100 0.132 0.000 0.828 312 P CB 0.333 32.092 31.700 0.097 0.000 0.788 313 S N -1.765 114.012 115.700 0.128 0.000 2.421 313 S HA 0.013 4.482 4.470 -0.000 0.000 0.224 313 S C 0.923 175.618 174.600 0.158 0.000 1.035 313 S CA -0.085 58.189 58.200 0.123 0.000 0.953 313 S CB -1.049 62.211 63.200 0.099 0.000 0.810 313 S HN 0.087 nan 8.310 nan 0.000 0.497 314 E N 2.270 122.582 120.200 0.187 0.000 2.953 314 E HA -0.128 4.222 4.350 -0.000 0.000 0.283 314 E C -0.674 176.095 176.600 0.282 0.000 0.931 314 E CA 0.660 57.196 56.400 0.226 0.000 0.979 314 E CB 0.199 30.058 29.700 0.266 0.000 0.976 314 E HN 0.388 nan 8.360 nan 0.000 0.486 315 D N 3.515 124.078 120.400 0.272 0.000 2.198 315 D HA 0.126 4.766 4.640 -0.000 0.000 0.245 315 D C -1.947 174.604 176.300 0.417 0.000 1.079 315 D CA -2.165 52.022 54.000 0.312 0.000 0.854 315 D CB 1.547 42.525 40.800 0.297 0.000 1.148 315 D HN 0.091 nan 8.370 nan 0.000 0.456 316 P HA -0.039 nan 4.420 nan 0.000 0.217 316 P C 1.072 178.631 177.300 0.431 0.000 1.150 316 P CA 0.983 64.335 63.100 0.421 0.000 0.832 316 P CB 0.205 31.915 31.700 0.018 0.000 0.787 317 W N 0.485 122.038 121.300 0.423 0.000 2.378 317 W HA -0.074 4.586 4.660 -0.000 0.000 0.313 317 W C 2.491 179.276 176.519 0.443 0.000 1.197 317 W CA 0.788 58.379 57.345 0.410 0.000 1.304 317 W CB -0.659 28.935 29.460 0.223 0.000 1.148 317 W HN -0.022 nan 8.180 nan 0.000 0.494 318 E N -0.021 120.549 120.200 0.618 0.000 2.021 318 E HA -0.303 4.047 4.350 -0.000 0.000 0.200 318 E C 2.175 178.901 176.600 0.210 0.000 1.015 318 E CA 1.562 58.173 56.400 0.352 0.000 0.824 318 E CB -0.424 29.414 29.700 0.229 0.000 0.762 318 E HN 0.196 nan 8.360 nan 0.000 0.454 319 Q N -0.282 119.640 119.800 0.204 0.000 2.135 319 Q HA -0.209 4.131 4.340 -0.000 0.000 0.204 319 Q C 1.947 178.159 176.000 0.354 0.000 0.981 319 Q CA 1.474 57.350 55.803 0.123 0.000 0.856 319 Q CB -0.647 28.015 28.738 -0.128 0.000 0.902 319 Q HN 0.562 nan 8.270 nan 0.000 0.425 320 H N 0.230 119.565 119.070 0.441 0.000 2.253 320 H HA -0.144 4.411 4.556 -0.000 0.000 0.296 320 H C 1.943 177.511 175.328 0.400 0.000 1.067 320 H CA 1.683 58.088 56.048 0.595 0.000 1.245 320 H CB 0.128 30.267 29.762 0.629 0.000 1.364 320 H HN 0.293 nan 8.280 nan 0.000 0.494 321 A N 1.102 124.213 122.820 0.485 0.000 1.948 321 A HA -0.205 4.114 4.320 -0.000 0.000 0.220 321 A C 2.262 179.896 177.584 0.084 0.000 1.177 321 A CA 1.648 53.831 52.037 0.243 0.000 0.636 321 A CB -0.530 18.593 19.000 0.205 0.000 0.815 321 A HN 0.392 nan 8.150 nan 0.000 0.449 322 K N -1.829 118.506 120.400 -0.108 0.000 2.209 322 K HA -0.162 4.158 4.320 -0.000 0.000 0.204 322 K C 1.209 177.411 176.600 -0.663 0.000 1.048 322 K CA 1.433 57.360 56.287 -0.600 0.000 0.940 322 K CB -0.168 31.754 32.500 -0.963 0.000 0.729 322 K HN 0.793 nan 8.250 nan 0.000 0.451 323 W N -1.725 119.463 121.300 -0.187 0.000 3.097 323 W HA 0.151 4.811 4.660 -0.000 0.000 0.245 323 W C 0.052 176.258 176.519 -0.521 0.000 1.120 323 W CA -0.435 56.639 57.345 -0.452 0.000 1.468 323 W CB 0.588 29.548 29.460 -0.833 0.000 0.851 323 W HN -0.139 nan 8.180 nan 0.000 0.692 324 Y N 1.308 121.857 120.300 0.414 0.000 2.511 324 Y HA 0.267 4.817 4.550 -0.000 0.000 0.356 324 Y C -1.740 174.312 175.900 0.254 0.000 1.002 324 Y CA -2.037 56.266 58.100 0.338 0.000 1.127 324 Y CB 0.381 39.080 38.460 0.397 0.000 1.137 324 Y HN -0.231 nan 8.280 nan 0.000 0.652 325 P HA -0.117 nan 4.420 nan 0.000 0.221 325 P C 1.743 179.083 177.300 0.067 0.000 1.150 325 P CA 1.388 64.520 63.100 0.055 0.000 0.800 325 P CB 0.340 31.921 31.700 -0.198 0.000 0.787 326 G N 0.658 109.534 108.800 0.126 0.000 2.505 326 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.220 326 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.220 326 G C 0.681 175.656 174.900 0.125 0.000 1.145 326 G CA 0.574 45.746 45.100 0.119 0.000 0.761 326 G HN 0.464 nan 8.290 nan 0.000 0.571 327 C N 1.130 120.540 119.300 0.183 0.000 2.211 327 C HA 0.124 4.584 4.460 -0.000 0.000 0.393 327 C C 2.060 177.085 174.990 0.059 0.000 1.531 327 C CA 0.163 59.282 59.018 0.169 0.000 1.465 327 C CB -0.058 27.805 27.740 0.205 0.000 2.534 327 C HN 0.461 nan 8.230 nan 0.000 0.592 328 K N 3.699 124.131 120.400 0.053 0.000 2.186 328 K HA 0.002 4.322 4.320 -0.000 0.000 0.202 328 K C 1.496 177.988 176.600 -0.181 0.000 1.052 328 K CA 1.373 57.636 56.287 -0.040 0.000 0.965 328 K CB -0.466 32.076 32.500 0.071 0.000 0.746 328 K HN 0.916 nan 8.250 nan 0.000 0.457 329 Y N 0.593 120.566 120.300 -0.545 0.000 2.242 329 Y HA -0.145 4.405 4.550 -0.000 0.000 0.291 329 Y C 1.703 177.566 175.900 -0.062 0.000 1.137 329 Y CA 1.284 59.164 58.100 -0.367 0.000 1.181 329 Y CB -0.262 37.936 38.460 -0.436 0.000 0.989 329 Y HN 0.046 nan 8.280 nan 0.000 0.527 330 L N 0.051 121.156 121.223 -0.196 0.000 2.083 330 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 330 L C 2.246 179.009 176.870 -0.179 0.000 1.083 330 L CA 1.724 56.455 54.840 -0.181 0.000 0.752 330 L CB -0.833 41.057 42.059 -0.283 0.000 0.899 330 L HN 0.433 nan 8.230 nan 0.000 0.433 331 L N -0.384 120.760 121.223 -0.132 0.000 1.994 331 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 331 L C 2.668 179.455 176.870 -0.139 0.000 1.071 331 L CA 2.040 56.820 54.840 -0.100 0.000 0.745 331 L CB -0.492 41.533 42.059 -0.057 0.000 0.892 331 L HN 0.565 nan 8.230 nan 0.000 0.431 332 E N -0.499 119.614 120.200 -0.145 0.000 2.065 332 E HA -0.310 4.040 4.350 -0.000 0.000 0.201 332 E C 1.863 178.344 176.600 -0.198 0.000 1.016 332 E CA 1.742 58.063 56.400 -0.132 0.000 0.818 332 E CB -0.078 29.573 29.700 -0.082 0.000 0.749 332 E HN 0.581 nan 8.360 nan 0.000 0.453 333 Q N -0.983 118.622 119.800 -0.325 0.000 2.432 333 Q HA 0.016 4.356 4.340 -0.000 0.000 0.205 333 Q C 1.381 177.054 176.000 -0.546 0.000 0.945 333 Q CA 0.541 56.093 55.803 -0.418 0.000 0.924 333 Q CB 0.607 29.037 28.738 -0.514 0.000 1.016 333 Q HN 0.173 nan 8.270 nan 0.000 0.503 334 K N -0.983 119.145 120.400 -0.454 0.000 2.548 334 K HA 0.188 4.508 4.320 -0.000 0.000 0.209 334 K C 0.475 176.948 176.600 -0.212 0.000 1.420 334 K CA 0.776 56.780 56.287 -0.471 0.000 0.985 334 K CB 1.685 33.841 32.500 -0.574 0.000 1.249 334 K HN 0.195 nan 8.250 nan 0.000 0.557 335 G N 2.385 111.104 108.800 -0.135 0.000 2.733 335 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.686 335 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.686 335 G C 0.407 175.303 174.900 -0.007 0.000 1.373 335 G CA -0.259 44.803 45.100 -0.063 0.000 0.838 335 G HN -0.016 nan 8.290 nan 0.000 0.588 336 Q N 0.327 120.121 119.800 -0.010 0.000 2.014 336 Q HA -0.146 4.194 4.340 -0.000 0.000 0.207 336 Q C 2.596 178.604 176.000 0.013 0.000 0.993 336 Q CA 2.411 58.212 55.803 -0.003 0.000 0.850 336 Q CB -0.304 28.427 28.738 -0.012 0.000 0.916 336 Q HN 0.868 nan 8.270 nan 0.000 0.417 337 E N -0.508 119.701 120.200 0.016 0.000 2.130 337 E HA -0.226 4.124 4.350 -0.000 0.000 0.196 337 E C 1.872 178.494 176.600 0.037 0.000 0.998 337 E CA 1.162 57.573 56.400 0.018 0.000 0.806 337 E CB -0.303 29.406 29.700 0.014 0.000 0.738 337 E HN 0.411 nan 8.360 nan 0.000 0.459 338 Y N 1.335 121.605 120.300 -0.051 0.000 2.163 338 Y HA -0.196 4.354 4.550 -0.000 0.000 0.288 338 Y C 2.054 177.945 175.900 -0.015 0.000 1.136 338 Y CA 1.420 59.492 58.100 -0.047 0.000 1.147 338 Y CB -0.227 38.176 38.460 -0.095 0.000 0.987 338 Y HN -0.097 nan 8.280 nan 0.000 0.509 339 I N 0.582 121.154 120.570 0.004 0.000 2.099 339 I HA -0.397 3.773 4.170 -0.000 0.000 0.239 339 I C 2.043 178.111 176.117 -0.082 0.000 1.066 339 I CA 1.688 62.954 61.300 -0.056 0.000 1.324 339 I CB -0.669 37.337 38.000 0.010 0.000 1.037 339 I HN 0.286 nan 8.210 nan 0.000 0.401 340 N N 1.273 119.945 118.700 -0.047 0.000 2.061 340 N HA -0.196 4.543 4.740 -0.000 0.000 0.193 340 N C 1.554 177.063 175.510 -0.002 0.000 1.030 340 N CA 1.575 54.620 53.050 -0.009 0.000 0.856 340 N CB -0.896 37.583 38.487 -0.013 0.000 1.023 340 N HN 0.371 nan 8.380 nan 0.000 0.424 341 N N 0.817 119.479 118.700 -0.063 0.000 2.104 341 N HA -0.086 4.654 4.740 -0.000 0.000 0.190 341 N C 1.621 177.080 175.510 -0.085 0.000 1.024 341 N CA 0.540 53.543 53.050 -0.078 0.000 0.853 341 N CB -0.407 38.020 38.487 -0.100 0.000 1.008 341 N HN 0.180 nan 8.380 nan 0.000 0.424 342 I N 0.245 120.723 120.570 -0.155 0.000 2.493 342 I HA -0.167 4.003 4.170 -0.000 0.000 0.254 342 I C 1.823 178.083 176.117 0.239 0.000 1.160 342 I CA 1.047 62.306 61.300 -0.068 0.000 1.445 342 I CB -0.439 37.378 38.000 -0.305 0.000 1.086 342 I HN 0.346 nan 8.210 nan 0.000 0.433 343 H N -0.351 118.744 119.070 0.041 0.000 2.533 343 H HA 0.064 4.620 4.556 -0.000 0.000 0.271 343 H C 1.847 177.168 175.328 -0.011 0.000 1.000 343 H CA -0.016 56.077 56.048 0.076 0.000 1.149 343 H CB 0.521 30.276 29.762 -0.013 0.000 1.375 343 H HN 0.105 nan 8.280 nan 0.000 0.582 344 L N 0.602 121.789 121.223 -0.060 0.000 2.046 344 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 344 L C 1.410 178.138 176.870 -0.236 0.000 1.077 344 L CA 1.887 56.650 54.840 -0.127 0.000 0.747 344 L CB -0.559 41.431 42.059 -0.115 0.000 0.896 344 L HN 0.278 nan 8.230 nan 0.000 0.432 345 T N -2.881 111.425 114.554 -0.414 0.000 3.380 345 T HA 0.294 4.643 4.350 -0.000 0.000 0.289 345 T C 0.192 174.534 174.700 -0.596 0.000 1.012 345 T CA -0.524 61.316 62.100 -0.434 0.000 0.944 345 T CB -0.149 68.500 68.868 -0.364 0.000 1.172 345 T HN 0.086 nan 8.240 nan 0.000 0.502 346 H N 1.781 120.608 119.070 -0.404 0.000 2.595 346 H HA 0.696 5.251 4.556 -0.000 0.000 0.346 346 H C -0.023 174.982 175.328 -0.539 0.000 1.181 346 H CA -0.780 54.961 56.048 -0.512 0.000 1.242 346 H CB 1.868 31.272 29.762 -0.596 0.000 1.652 346 H HN 0.346 nan 8.280 nan 0.000 0.548 347 S N 1.363 116.841 115.700 -0.370 0.000 2.745 347 S HA 0.211 4.681 4.470 -0.000 0.000 0.283 347 S C 0.520 175.035 174.600 -0.141 0.000 1.170 347 S CA -0.856 57.205 58.200 -0.231 0.000 1.119 347 S CB 0.241 63.373 63.200 -0.114 0.000 1.035 347 S HN 0.506 nan 8.310 nan 0.000 0.483 348 L N -0.096 121.121 121.223 -0.010 0.000 2.554 348 L HA 0.512 4.852 4.340 -0.000 0.000 0.225 348 L C 1.844 178.808 176.870 0.156 0.000 1.104 348 L CA 0.594 55.524 54.840 0.151 0.000 0.866 348 L CB -0.684 41.511 42.059 0.227 0.000 1.047 348 L HN 0.529 nan 8.230 nan 0.000 0.468 349 E N 0.920 121.183 120.200 0.105 0.000 2.331 349 E HA -0.201 4.149 4.350 -0.000 0.000 0.199 349 E C 1.214 177.874 176.600 0.100 0.000 1.008 349 E CA 0.821 57.276 56.400 0.090 0.000 0.843 349 E CB 0.123 29.856 29.700 0.055 0.000 0.761 349 E HN 0.582 nan 8.360 nan 0.000 0.507 350 E N -0.893 119.384 120.200 0.128 0.000 2.463 350 E HA 0.023 4.373 4.350 -0.000 0.000 0.193 350 E C 1.177 177.859 176.600 0.137 0.000 1.041 350 E CA -0.061 56.416 56.400 0.127 0.000 0.879 350 E CB 0.064 29.843 29.700 0.132 0.000 0.997 350 E HN 0.228 nan 8.360 nan 0.000 0.478 351 C N -0.715 118.680 119.300 0.158 0.000 2.480 351 C HA 0.170 4.629 4.460 -0.000 0.000 0.304 351 C C 2.355 177.427 174.990 0.137 0.000 1.399 351 C CA -0.233 58.878 59.018 0.156 0.000 1.900 351 C CB -0.916 26.949 27.740 0.209 0.000 2.194 351 C HN 0.344 nan 8.230 nan 0.000 0.550 352 L N 0.824 122.128 121.223 0.135 0.000 2.351 352 L HA -0.106 4.234 4.340 -0.000 0.000 0.220 352 L C 2.252 179.168 176.870 0.076 0.000 1.127 352 L CA 0.887 55.790 54.840 0.105 0.000 0.786 352 L CB -0.784 41.337 42.059 0.102 0.000 0.914 352 L HN 0.271 nan 8.230 nan 0.000 0.443 353 V N -0.840 119.123 119.914 0.082 0.000 2.908 353 V HA 0.002 4.122 4.120 -0.000 0.000 0.240 353 V C 2.518 178.667 176.094 0.091 0.000 1.117 353 V CA 0.704 63.042 62.300 0.062 0.000 1.133 353 V CB 0.427 32.286 31.823 0.061 0.000 0.857 353 V HN 0.276 nan 8.190 nan 0.000 0.478 354 R N 0.962 121.543 120.500 0.135 0.000 2.148 354 R HA -0.061 4.279 4.340 -0.000 0.000 0.223 354 R C 2.131 178.571 176.300 0.234 0.000 1.088 354 R CA 1.866 58.092 56.100 0.210 0.000 0.985 354 R CB -0.779 29.602 30.300 0.135 0.000 0.880 354 R HN 0.671 nan 8.270 nan 0.000 0.451 355 T N -3.183 111.459 114.554 0.148 0.000 3.113 355 T HA -0.032 4.317 4.350 -0.000 0.000 0.256 355 T C 1.238 175.993 174.700 0.091 0.000 1.131 355 T CA 0.837 63.014 62.100 0.128 0.000 1.074 355 T CB -0.323 68.606 68.868 0.101 0.000 0.944 355 T HN 0.265 nan 8.240 nan 0.000 0.516 356 T N -0.409 114.168 114.554 0.038 0.000 3.228 356 T HA -0.018 4.331 4.350 -0.000 0.000 0.261 356 T C 0.365 174.958 174.700 -0.178 0.000 1.171 356 T CA 0.067 62.128 62.100 -0.065 0.000 1.056 356 T CB -0.751 68.051 68.868 -0.110 0.000 0.938 356 T HN 0.483 nan 8.240 nan 0.000 0.539 357 H N 2.780 121.827 119.070 -0.038 0.000 2.641 357 H HA 0.264 4.820 4.556 -0.000 0.000 0.295 357 H C 0.401 175.702 175.328 -0.046 0.000 1.070 357 H CA -0.373 55.600 56.048 -0.126 0.000 1.257 357 H CB 0.184 29.941 29.762 -0.008 0.000 1.393 357 H HN 0.431 nan 8.280 nan 0.000 0.464 358 H N 0.000 119.127 119.070 0.095 0.000 2.539 358 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 358 H CA 0.000 56.086 56.048 0.063 0.000 1.023 358 H CB 0.000 29.804 29.762 0.070 0.000 1.292 358 H HN 0.000 nan 8.280 nan 0.000 0.496