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_A DATA FIRST_RESID 252 DATA SEQUENCE NSTNLPRNPS MADYEARIFT FGTWIYSVNK EQLARAGFYA LGEGDKVKCF DATA SEQUENCE HCGGGLTDWK PSEDPWEQHA KWYPGCKYLL EQKGQEYINN IHLTHSL 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 252 N HA 0.000 nan 4.740 nan 0.000 0.220 252 N C 0.000 175.520 175.510 0.016 0.000 1.280 252 N CA 0.000 53.058 53.050 0.014 0.000 0.885 252 N CB 0.000 38.494 38.487 0.012 0.000 1.341 253 S N -0.175 115.536 115.700 0.019 0.000 2.570 253 S HA 0.857 5.331 4.470 0.007 0.000 0.286 253 S C -0.705 173.911 174.600 0.026 0.000 1.099 253 S CA -0.539 57.675 58.200 0.024 0.000 0.913 253 S CB 2.318 65.532 63.200 0.025 0.000 1.085 253 S HN 0.494 nan 8.310 nan 0.000 0.480 254 T N -0.528 114.046 114.554 0.033 0.000 2.693 254 T HA 0.565 4.919 4.350 0.007 0.000 0.278 254 T C -0.443 174.285 174.700 0.047 0.000 0.994 254 T CA -1.209 60.912 62.100 0.034 0.000 1.033 254 T CB 0.096 68.980 68.868 0.026 0.000 1.342 254 T HN 0.748 nan 8.240 nan 0.000 0.538 255 N N 0.730 119.453 118.700 0.038 0.000 2.614 255 N HA -0.137 4.607 4.740 0.007 0.000 0.276 255 N C -1.147 174.417 175.510 0.089 0.000 1.119 255 N CA -0.180 52.900 53.050 0.049 0.000 0.742 255 N CB -1.188 37.365 38.487 0.110 0.000 0.900 255 N HN 0.358 nan 8.380 nan 0.000 0.549 256 L N 0.625 121.858 121.223 0.016 0.000 2.365 256 L HA 0.742 5.086 4.340 0.007 0.000 0.267 256 L C -1.984 174.780 176.870 -0.178 0.000 1.033 256 L CA -1.971 52.875 54.840 0.011 0.000 0.802 256 L CB 0.250 42.340 42.059 0.052 0.000 1.267 256 L HN -0.036 nan 8.230 nan 0.000 0.457 257 P HA 0.241 nan 4.420 nan 0.000 0.276 257 P C 0.184 177.429 177.300 -0.092 0.000 1.253 257 P CA -0.312 62.667 63.100 -0.201 0.000 0.766 257 P CB 0.685 32.426 31.700 0.068 0.000 0.845 258 R N 1.984 122.406 120.500 -0.131 0.000 2.228 258 R HA -0.228 4.116 4.340 0.007 0.000 0.264 258 R C 0.625 176.900 176.300 -0.042 0.000 1.179 258 R CA 1.585 57.641 56.100 -0.073 0.000 0.998 258 R CB -0.359 29.898 30.300 -0.072 0.000 0.885 258 R HN 0.472 nan 8.270 nan 0.000 0.466 259 N N -1.239 117.442 118.700 -0.032 0.000 2.751 259 N HA 0.105 4.850 4.740 0.007 0.000 0.234 259 N C -2.538 172.957 175.510 -0.026 0.000 1.403 259 N CA -1.706 51.315 53.050 -0.049 0.000 0.747 259 N CB 1.240 39.669 38.487 -0.097 0.000 1.326 259 N HN -0.206 nan 8.380 nan 0.000 0.532 260 P HA 0.075 nan 4.420 nan 0.000 0.253 260 P C 0.264 177.528 177.300 -0.060 0.000 1.281 260 P CA 0.339 63.448 63.100 0.015 0.000 0.792 260 P CB -0.091 31.617 31.700 0.013 0.000 1.193 261 S N -2.370 113.263 115.700 -0.111 0.000 2.524 261 S HA 0.194 4.669 4.470 0.007 0.000 0.215 261 S C 1.330 175.798 174.600 -0.221 0.000 0.986 261 S CA -0.100 58.013 58.200 -0.145 0.000 0.911 261 S CB -0.219 62.904 63.200 -0.127 0.000 0.805 261 S HN -0.078 nan 8.310 nan 0.000 0.501 262 M N 1.536 120.963 119.600 -0.288 0.000 2.673 262 M HA 0.494 4.978 4.480 0.007 0.000 0.334 262 M C 1.442 177.323 176.300 -0.698 0.000 1.211 262 M CA -0.357 54.681 55.300 -0.437 0.000 0.962 262 M CB -0.386 31.837 32.600 -0.627 0.000 1.343 262 M HN 0.480 nan 8.290 nan 0.000 0.511 263 A N -0.085 122.334 122.820 -0.668 0.000 2.066 263 A HA -0.018 4.307 4.320 0.007 0.000 0.218 263 A C 0.548 177.694 177.584 -0.730 0.000 1.157 263 A CA 0.864 52.267 52.037 -1.056 0.000 0.670 263 A CB -0.104 18.666 19.000 -0.384 0.000 0.804 263 A HN 0.356 nan 8.150 nan 0.000 0.453 264 D N -1.392 118.767 120.400 -0.403 0.000 2.232 264 D HA 0.235 4.879 4.640 0.007 0.000 0.242 264 D C 0.420 176.654 176.300 -0.110 0.000 1.093 264 D CA -0.471 53.421 54.000 -0.181 0.000 0.845 264 D CB 0.906 41.655 40.800 -0.085 0.000 1.124 264 D HN 0.303 nan 8.370 nan 0.000 0.467 265 Y N 2.610 122.830 120.300 -0.134 0.000 2.132 265 Y HA -0.376 4.177 4.550 0.005 0.000 0.280 265 Y C 2.032 177.918 175.900 -0.024 0.000 1.193 265 Y CA 2.095 60.160 58.100 -0.058 0.000 1.157 265 Y CB 0.283 38.745 38.460 0.003 0.000 0.966 265 Y HN 0.382 nan 8.280 nan 0.000 0.511 266 E N 0.144 120.443 120.200 0.165 0.000 2.038 266 E HA -0.211 4.144 4.350 0.007 0.000 0.195 266 E C 2.382 179.030 176.600 0.080 0.000 1.000 266 E CA 1.532 58.002 56.400 0.117 0.000 0.803 266 E CB -0.706 29.073 29.700 0.133 0.000 0.750 266 E HN 0.541 nan 8.360 nan 0.000 0.448 267 A N 0.684 123.526 122.820 0.036 0.000 1.997 267 A HA -0.282 4.042 4.320 0.007 0.000 0.221 267 A C 2.064 179.614 177.584 -0.057 0.000 1.172 267 A CA 1.930 53.961 52.037 -0.009 0.000 0.645 267 A CB -0.446 18.466 19.000 -0.147 0.000 0.813 267 A HN 0.140 nan 8.150 nan 0.000 0.454 268 R N -0.692 119.714 120.500 -0.156 0.000 2.052 268 R HA -0.014 4.331 4.340 0.007 0.000 0.224 268 R C 2.043 178.191 176.300 -0.253 0.000 1.149 268 R CA 1.399 57.361 56.100 -0.229 0.000 0.962 268 R CB -0.693 29.457 30.300 -0.250 0.000 0.856 268 R HN 0.671 nan 8.270 nan 0.000 0.433 269 I N -1.041 119.371 120.570 -0.264 0.000 2.657 269 I HA -0.196 3.978 4.170 0.007 0.000 0.261 269 I C 2.038 178.138 176.117 -0.027 0.000 1.212 269 I CA 1.284 62.505 61.300 -0.131 0.000 1.453 269 I CB -0.746 37.125 38.000 -0.214 0.000 1.092 269 I HN -0.011 nan 8.210 nan 0.000 0.452 270 F N 2.292 122.152 119.950 -0.150 0.000 2.091 270 F HA -0.348 4.185 4.527 0.010 0.000 0.299 270 F C 2.843 178.580 175.800 -0.104 0.000 1.103 270 F CA 2.409 60.351 58.000 -0.098 0.000 1.228 270 F CB -0.169 38.771 39.000 -0.099 0.000 0.984 270 F HN 0.320 nan 8.300 nan 0.000 0.477 271 T N -2.513 112.076 114.554 0.059 0.000 3.023 271 T HA -0.132 4.222 4.350 0.007 0.000 0.266 271 T C 1.204 175.849 174.700 -0.092 0.000 1.093 271 T CA 0.662 62.717 62.100 -0.076 0.000 1.129 271 T CB -0.982 67.726 68.868 -0.266 0.000 0.899 271 T HN 0.271 nan 8.240 nan 0.000 0.491 272 F N 1.517 121.473 119.950 0.010 0.000 2.873 272 F HA 0.445 4.977 4.527 0.009 0.000 0.289 272 F C 2.027 177.865 175.800 0.064 0.000 1.206 272 F CA -0.852 57.132 58.000 -0.026 0.000 1.401 272 F CB 0.081 38.916 39.000 -0.276 0.000 0.996 272 F HN 0.304 nan 8.300 nan 0.000 0.511 273 G N -0.068 108.867 108.800 0.225 0.000 2.411 273 G HA2 -0.156 3.809 3.960 0.007 0.000 0.213 273 G HA3 -0.156 3.809 3.960 0.007 0.000 0.213 273 G C 1.358 176.362 174.900 0.172 0.000 1.166 273 G CA 0.876 46.064 45.100 0.146 0.000 0.802 273 G HN 0.351 nan 8.290 nan 0.000 0.533 274 T N -3.371 111.310 114.554 0.212 0.000 3.264 274 T HA 0.201 4.555 4.350 0.007 0.000 0.257 274 T C 0.157 174.997 174.700 0.233 0.000 0.976 274 T CA -0.734 61.466 62.100 0.168 0.000 0.908 274 T CB -0.303 68.636 68.868 0.118 0.000 1.082 274 T HN 0.289 nan 8.240 nan 0.000 0.567 275 W N 3.019 124.373 121.300 0.089 0.000 2.356 275 W HA 0.313 4.976 4.660 0.004 0.000 0.311 275 W C 0.645 177.126 176.519 -0.064 0.000 1.328 275 W CA -1.079 56.320 57.345 0.089 0.000 1.251 275 W CB 0.515 30.051 29.460 0.127 0.000 1.280 275 W HN 0.494 nan 8.180 nan 0.000 0.524 276 I N 3.488 123.660 120.570 -0.664 0.000 3.883 276 I HA 0.170 4.345 4.170 0.007 0.000 0.326 276 I C -0.658 174.951 176.117 -0.848 0.000 1.283 276 I CA -0.161 60.715 61.300 -0.707 0.000 1.161 276 I CB -0.226 37.324 38.000 -0.750 0.000 1.012 276 I HN 0.157 nan 8.210 nan 0.000 0.421 277 Y N 1.413 121.249 120.300 -0.773 0.000 2.376 277 Y HA 0.339 4.893 4.550 0.007 0.000 0.325 277 Y C 1.850 177.676 175.900 -0.123 0.000 1.199 277 Y CA -0.439 57.362 58.100 -0.499 0.000 1.206 277 Y CB 1.491 39.536 38.460 -0.692 0.000 1.229 277 Y HN 0.038 nan 8.280 nan 0.000 0.480 278 S N -0.526 115.247 115.700 0.122 0.000 2.607 278 S HA -0.011 4.463 4.470 0.007 0.000 0.224 278 S C 0.356 175.032 174.600 0.127 0.000 0.969 278 S CA 0.004 58.267 58.200 0.106 0.000 0.927 278 S CB -1.090 62.154 63.200 0.074 0.000 0.772 278 S HN 0.460 nan 8.310 nan 0.000 0.533 279 V N 1.381 121.406 119.914 0.184 0.000 2.415 279 V HA 0.328 4.452 4.120 0.007 0.000 0.267 279 V C 0.329 176.415 176.094 -0.013 0.000 1.042 279 V CA -1.153 61.184 62.300 0.060 0.000 1.000 279 V CB -0.280 31.512 31.823 -0.051 0.000 1.015 279 V HN 0.299 nan 8.190 nan 0.000 0.478 280 N N 5.370 124.011 118.700 -0.099 0.000 2.236 280 N HA -0.093 4.652 4.740 0.007 0.000 0.274 280 N C 1.382 176.645 175.510 -0.411 0.000 1.339 280 N CA 0.858 53.814 53.050 -0.157 0.000 0.845 280 N CB 0.762 39.192 38.487 -0.094 0.000 1.091 280 N HN 0.953 nan 8.380 nan 0.000 0.489 281 K N 3.447 123.544 120.400 -0.504 0.000 2.063 281 K HA -0.193 4.131 4.320 0.007 0.000 0.208 281 K C 0.983 177.243 176.600 -0.567 0.000 1.048 281 K CA 1.368 57.065 56.287 -0.982 0.000 0.928 281 K CB -0.053 32.046 32.500 -0.669 0.000 0.713 281 K HN 0.414 nan 8.250 nan 0.000 0.442 282 E N 1.540 121.607 120.200 -0.221 0.000 2.028 282 E HA -0.151 4.203 4.350 0.007 0.000 0.191 282 E C 2.276 178.895 176.600 0.032 0.000 0.988 282 E CA 1.612 58.010 56.400 -0.004 0.000 0.799 282 E CB -0.126 29.642 29.700 0.113 0.000 0.755 282 E HN 0.391 nan 8.360 nan 0.000 0.447 283 Q N 0.100 119.879 119.800 -0.035 0.000 2.170 283 Q HA -0.137 4.207 4.340 0.007 0.000 0.203 283 Q C 2.268 178.186 176.000 -0.137 0.000 0.976 283 Q CA 0.918 56.705 55.803 -0.028 0.000 0.858 283 Q CB -0.162 28.562 28.738 -0.024 0.000 0.907 283 Q HN 0.272 nan 8.270 nan 0.000 0.433 284 L N 0.186 121.249 121.223 -0.266 0.000 2.027 284 L HA -0.190 4.155 4.340 0.007 0.000 0.206 284 L C 2.510 179.429 176.870 0.081 0.000 1.074 284 L CA 1.182 55.883 54.840 -0.232 0.000 0.745 284 L CB -0.502 41.122 42.059 -0.725 0.000 0.898 284 L HN 0.221 nan 8.230 nan 0.000 0.433 285 A N -0.423 122.431 122.820 0.057 0.000 1.898 285 A HA -0.230 4.095 4.320 0.007 0.000 0.216 285 A C 2.400 180.027 177.584 0.073 0.000 1.181 285 A CA 1.534 53.600 52.037 0.047 0.000 0.620 285 A CB -0.567 18.292 19.000 -0.234 0.000 0.819 285 A HN 0.320 nan 8.150 nan 0.000 0.442 286 R N -0.397 120.238 120.500 0.225 0.000 2.193 286 R HA -0.032 4.312 4.340 0.007 0.000 0.229 286 R C 1.587 178.030 176.300 0.240 0.000 1.110 286 R CA 1.007 57.361 56.100 0.423 0.000 0.988 286 R CB -0.227 30.332 30.300 0.432 0.000 0.871 286 R HN 0.441 nan 8.270 nan 0.000 0.458 287 A N -0.553 122.169 122.820 -0.164 0.000 2.337 287 A HA 0.268 4.593 4.320 0.007 0.000 0.227 287 A C 1.089 178.446 177.584 -0.378 0.000 1.259 287 A CA 0.521 52.109 52.037 -0.749 0.000 0.870 287 A CB 0.094 18.541 19.000 -0.922 0.000 0.927 287 A HN 0.467 nan 8.150 nan 0.000 0.497 288 G N -1.665 107.035 108.800 -0.166 0.000 2.143 288 G HA2 -0.249 3.715 3.960 0.007 0.000 0.249 288 G HA3 -0.249 3.715 3.960 0.007 0.000 0.249 288 G C -0.097 174.655 174.900 -0.247 0.000 0.981 288 G CA 0.231 45.175 45.100 -0.261 0.000 0.665 288 G HN 0.308 nan 8.290 nan 0.000 0.528 289 F N 0.298 120.292 119.950 0.074 0.000 2.378 289 F HA 0.745 5.275 4.527 0.006 0.000 0.325 289 F C 0.605 176.531 175.800 0.211 0.000 1.097 289 F CA -0.738 57.352 58.000 0.150 0.000 1.079 289 F CB 1.066 40.105 39.000 0.065 0.000 1.240 289 F HN 0.319 nan 8.300 nan 0.000 0.519 290 Y N -0.600 119.756 120.300 0.093 0.000 2.482 290 Y HA 0.768 5.321 4.550 0.006 0.000 0.334 290 Y C -0.995 174.749 175.900 -0.261 0.000 1.091 290 Y CA -1.992 55.898 58.100 -0.351 0.000 1.027 290 Y CB 0.517 38.811 38.460 -0.276 0.000 1.306 290 Y HN 0.793 nan 8.280 nan 0.000 0.446 291 A N 4.380 126.807 122.820 -0.655 0.000 2.477 291 A HA 0.333 4.658 4.320 0.007 0.000 0.246 291 A C 0.564 177.997 177.584 -0.252 0.000 1.078 291 A CA -0.515 51.404 52.037 -0.196 0.000 0.770 291 A CB 0.308 19.410 19.000 0.169 0.000 1.011 291 A HN 1.023 nan 8.150 nan 0.000 0.494 292 L N 1.755 122.876 121.223 -0.170 0.000 2.270 292 L HA 0.160 4.505 4.340 0.007 0.000 0.210 292 L C 1.837 178.688 176.870 -0.032 0.000 1.104 292 L CA 1.351 56.093 54.840 -0.163 0.000 0.804 292 L CB -0.305 41.671 42.059 -0.138 0.000 0.937 292 L HN 1.114 nan 8.230 nan 0.000 0.450 293 G N -0.194 108.632 108.800 0.043 0.000 2.336 293 G HA2 -0.165 3.799 3.960 0.007 0.000 0.194 293 G HA3 -0.165 3.799 3.960 0.007 0.000 0.194 293 G C -0.013 174.935 174.900 0.079 0.000 0.999 293 G CA -0.527 44.614 45.100 0.068 0.000 0.669 293 G HN 0.330 nan 8.290 nan 0.000 0.482 294 E N 0.132 120.375 120.200 0.072 0.000 2.199 294 E HA 0.583 4.938 4.350 0.007 0.000 0.269 294 E C 1.008 177.661 176.600 0.088 0.000 0.899 294 E CA 0.520 56.959 56.400 0.065 0.000 0.772 294 E CB 1.532 31.249 29.700 0.030 0.000 1.155 294 E HN 1.239 nan 8.360 nan 0.000 0.408 295 G N 3.097 111.951 108.800 0.090 0.000 2.602 295 G HA2 -0.377 3.587 3.960 0.007 0.000 0.317 295 G HA3 -0.377 3.587 3.960 0.007 0.000 0.317 295 G C 0.275 175.182 174.900 0.012 0.000 1.327 295 G CA 0.695 45.839 45.100 0.074 0.000 0.971 295 G HN 0.760 nan 8.290 nan 0.000 0.540 296 D N 0.600 120.859 120.400 -0.235 0.000 2.358 296 D HA 0.186 4.831 4.640 0.007 0.000 0.224 296 D C 0.536 177.002 176.300 0.277 0.000 1.123 296 D CA 0.035 53.932 54.000 -0.171 0.000 0.833 296 D CB -0.167 40.306 40.800 -0.544 0.000 0.946 296 D HN 0.649 nan 8.370 nan 0.000 0.505 297 K N 0.934 121.426 120.400 0.153 0.000 2.395 297 K HA 0.248 4.572 4.320 0.007 0.000 0.283 297 K C 0.360 177.036 176.600 0.126 0.000 1.068 297 K CA -0.173 56.174 56.287 0.101 0.000 1.039 297 K CB 0.838 33.352 32.500 0.023 0.000 0.924 297 K HN 0.126 nan 8.250 nan 0.000 0.468 298 V N -0.213 119.777 119.914 0.128 0.000 3.204 298 V HA 0.596 4.721 4.120 0.007 0.000 0.316 298 V C -0.339 175.751 176.094 -0.006 0.000 1.160 298 V CA -1.103 61.215 62.300 0.030 0.000 1.044 298 V CB 1.776 33.683 31.823 0.140 0.000 1.136 298 V HN 0.630 nan 8.190 nan 0.000 0.455 299 K N -0.389 120.025 120.400 0.024 0.000 2.532 299 K HA 0.559 4.884 4.320 0.007 0.000 0.265 299 K C -1.559 175.325 176.600 0.474 0.000 0.948 299 K CA -0.477 55.936 56.287 0.209 0.000 0.842 299 K CB 2.240 34.804 32.500 0.107 0.000 1.392 299 K HN 1.006 nan 8.250 nan 0.000 0.436 300 C N 3.431 122.803 119.300 0.120 0.000 2.585 300 C HA 0.230 4.695 4.460 0.007 0.000 0.406 300 C C 1.881 176.812 174.990 -0.098 0.000 1.312 300 C CA -0.521 58.364 59.018 -0.223 0.000 1.924 300 C CB -1.250 26.231 27.740 -0.432 0.000 2.578 300 C HN 0.893 nan 8.230 nan 0.000 0.580 301 F N 3.962 123.781 119.950 -0.218 0.000 2.293 301 F HA -0.021 4.510 4.527 0.007 0.000 0.300 301 F C 2.058 177.759 175.800 -0.165 0.000 1.086 301 F CA 1.985 59.800 58.000 -0.309 0.000 1.375 301 F CB -0.882 37.865 39.000 -0.421 0.000 1.045 301 F HN 0.850 nan 8.300 nan 0.000 0.516 302 H N 0.665 119.034 119.070 -1.168 0.000 2.337 302 H HA -0.018 4.543 4.556 0.008 0.000 0.311 302 H C 1.912 177.045 175.328 -0.326 0.000 1.054 302 H CA 1.863 57.416 56.048 -0.824 0.000 1.385 302 H CB -0.255 28.914 29.762 -0.988 0.000 1.437 302 H HN 0.425 nan 8.280 nan 0.000 0.553 303 C N 0.565 119.779 119.300 -0.143 0.000 2.791 303 C HA 0.488 4.952 4.460 0.007 0.000 0.270 303 C C 1.681 176.604 174.990 -0.112 0.000 1.257 303 C CA 0.417 59.399 59.018 -0.061 0.000 1.699 303 C CB -0.811 27.005 27.740 0.127 0.000 1.904 303 C HN 0.765 nan 8.230 nan 0.000 0.603 304 G N 1.070 109.791 108.800 -0.131 0.000 2.269 304 G HA2 -0.041 3.923 3.960 0.007 0.000 0.277 304 G HA3 -0.041 3.923 3.960 0.007 0.000 0.277 304 G C 0.520 175.333 174.900 -0.145 0.000 1.008 304 G CA 0.374 45.434 45.100 -0.068 0.000 0.774 304 G HN 1.362 nan 8.290 nan 0.000 0.511 305 G N 0.029 108.594 108.800 -0.391 0.000 2.356 305 G HA2 0.623 4.587 3.960 0.007 0.000 0.273 305 G HA3 0.623 4.587 3.960 0.007 0.000 0.273 305 G C 0.644 175.302 174.900 -0.403 0.000 1.213 305 G CA 0.500 45.008 45.100 -0.986 0.000 0.955 305 G HN 1.077 nan 8.290 nan 0.000 0.454 306 G N 0.909 109.648 108.800 -0.102 0.000 2.377 306 G HA2 0.572 4.536 3.960 0.007 0.000 0.299 306 G HA3 0.572 4.536 3.960 0.007 0.000 0.299 306 G C -0.534 174.386 174.900 0.033 0.000 1.150 306 G CA -0.563 44.547 45.100 0.018 0.000 0.847 306 G HN 0.619 nan 8.290 nan 0.000 0.501 307 L N 1.216 122.404 121.223 -0.058 0.000 2.455 307 L HA 0.626 4.971 4.340 0.007 0.000 0.264 307 L C 0.153 176.836 176.870 -0.313 0.000 0.968 307 L CA -0.816 53.853 54.840 -0.285 0.000 0.827 307 L CB 2.789 44.603 42.059 -0.409 0.000 1.317 307 L HN 0.809 nan 8.230 nan 0.000 0.407 308 T N -3.611 110.629 114.554 -0.524 0.000 2.654 308 T HA 0.377 4.731 4.350 0.007 0.000 0.289 308 T C -0.255 174.117 174.700 -0.547 0.000 1.062 308 T CA -0.645 61.211 62.100 -0.406 0.000 1.041 308 T CB 1.809 70.540 68.868 -0.229 0.000 1.417 308 T HN 0.655 nan 8.240 nan 0.000 0.510 309 D N -0.208 120.013 120.400 -0.298 0.000 2.870 309 D HA -0.123 4.521 4.640 0.007 0.000 0.228 309 D C -1.027 175.174 176.300 -0.165 0.000 1.147 309 D CA 0.510 54.383 54.000 -0.213 0.000 0.757 309 D CB -0.745 39.926 40.800 -0.215 0.000 1.091 309 D HN 0.559 nan 8.370 nan 0.000 0.429 310 W N 1.327 122.556 121.300 -0.117 0.000 2.257 310 W HA 0.047 4.714 4.660 0.011 0.000 0.337 310 W C 1.437 177.940 176.519 -0.027 0.000 1.321 310 W CA -0.019 57.291 57.345 -0.060 0.000 1.267 310 W CB 0.482 29.905 29.460 -0.061 0.000 1.187 310 W HN -0.285 nan 8.180 nan 0.000 0.565 311 K N 5.098 125.663 120.400 0.274 0.000 2.185 311 K HA 0.099 4.423 4.320 0.007 0.000 0.271 311 K C -1.327 175.390 176.600 0.196 0.000 1.013 311 K CA -1.570 54.827 56.287 0.184 0.000 0.943 311 K CB 0.435 33.027 32.500 0.153 0.000 0.998 311 K HN 0.171 nan 8.250 nan 0.000 0.468 312 P HA -0.141 nan 4.420 nan 0.000 0.224 312 P C 0.345 177.710 177.300 0.108 0.000 1.142 312 P CA 1.256 64.428 63.100 0.119 0.000 0.778 312 P CB 0.225 31.978 31.700 0.089 0.000 0.764 313 S N -3.638 112.134 115.700 0.120 0.000 2.960 313 S HA 0.183 4.657 4.470 0.007 0.000 0.256 313 S C 0.313 174.994 174.600 0.135 0.000 1.017 313 S CA -0.599 57.665 58.200 0.107 0.000 1.144 313 S CB -0.227 63.025 63.200 0.087 0.000 1.109 313 S HN 0.014 nan 8.310 nan 0.000 0.638 314 E N 2.261 122.575 120.200 0.190 0.000 2.413 314 E HA 0.106 4.460 4.350 0.007 0.000 0.263 314 E C -0.893 175.839 176.600 0.219 0.000 1.015 314 E CA 0.097 56.650 56.400 0.256 0.000 0.916 314 E CB 0.426 30.387 29.700 0.434 0.000 0.947 314 E HN 0.324 nan 8.360 nan 0.000 0.440 315 D N 4.356 124.902 120.400 0.243 0.000 2.396 315 D HA 0.126 4.771 4.640 0.007 0.000 0.225 315 D C -1.951 174.544 176.300 0.325 0.000 1.121 315 D CA -2.210 51.935 54.000 0.242 0.000 0.853 315 D CB 1.210 42.166 40.800 0.260 0.000 1.043 315 D HN 0.029 nan 8.370 nan 0.000 0.500 316 P HA -0.185 nan 4.420 nan 0.000 0.218 316 P C 0.973 178.551 177.300 0.464 0.000 1.154 316 P CA 1.397 64.634 63.100 0.228 0.000 0.872 316 P CB -0.017 31.627 31.700 -0.093 0.000 0.790 317 W N 0.158 121.717 121.300 0.432 0.000 2.342 317 W HA -0.146 4.516 4.660 0.004 0.000 0.297 317 W C 2.634 179.459 176.519 0.511 0.000 1.213 317 W CA 0.961 58.566 57.345 0.434 0.000 1.251 317 W CB -0.451 29.157 29.460 0.247 0.000 1.136 317 W HN 0.090 nan 8.180 nan 0.000 0.526 318 E N -0.041 120.551 120.200 0.653 0.000 2.072 318 E HA -0.256 4.098 4.350 0.007 0.000 0.191 318 E C 2.141 178.978 176.600 0.395 0.000 0.985 318 E CA 1.135 57.791 56.400 0.427 0.000 0.801 318 E CB -0.057 29.813 29.700 0.283 0.000 0.750 318 E HN 0.185 nan 8.360 nan 0.000 0.452 319 Q N -0.253 119.842 119.800 0.492 0.000 2.079 319 Q HA -0.176 4.168 4.340 0.007 0.000 0.200 319 Q C 1.992 178.360 176.000 0.615 0.000 0.974 319 Q CA 1.527 57.620 55.803 0.483 0.000 0.840 319 Q CB -0.607 28.464 28.738 0.555 0.000 0.898 319 Q HN 0.592 nan 8.270 nan 0.000 0.430 320 H N 0.176 119.645 119.070 0.665 0.000 2.352 320 H HA -0.109 4.451 4.556 0.007 0.000 0.299 320 H C 1.861 177.520 175.328 0.552 0.000 1.097 320 H CA 1.093 57.578 56.048 0.727 0.000 1.311 320 H CB 0.347 30.509 29.762 0.666 0.000 1.377 320 H HN 0.293 nan 8.280 nan 0.000 0.504 321 A N 1.409 124.569 122.820 0.567 0.000 1.828 321 A HA -0.225 4.100 4.320 0.007 0.000 0.215 321 A C 2.219 179.882 177.584 0.132 0.000 1.203 321 A CA 1.796 54.002 52.037 0.282 0.000 0.614 321 A CB -0.810 18.253 19.000 0.105 0.000 0.844 321 A HN 0.490 nan 8.150 nan 0.000 0.445 322 K N -1.141 119.209 120.400 -0.083 0.000 2.015 322 K HA -0.266 4.058 4.320 0.007 0.000 0.220 322 K C 1.906 178.394 176.600 -0.188 0.000 1.055 322 K CA 2.409 58.541 56.287 -0.259 0.000 0.951 322 K CB -0.507 31.589 32.500 -0.673 0.000 0.725 322 K HN 0.673 nan 8.250 nan 0.000 0.449 323 W N -0.933 120.414 121.300 0.079 0.000 2.467 323 W HA -0.051 4.612 4.660 0.006 0.000 0.275 323 W C 0.340 176.560 176.519 -0.498 0.000 1.239 323 W CA -0.088 57.114 57.345 -0.238 0.000 1.266 323 W CB 0.136 29.419 29.460 -0.295 0.000 1.112 323 W HN 0.125 nan 8.180 nan 0.000 0.576 324 Y N -1.022 119.557 120.300 0.465 0.000 2.490 324 Y HA 0.266 4.820 4.550 0.007 0.000 0.346 324 Y C -1.995 174.121 175.900 0.360 0.000 1.023 324 Y CA -2.314 56.030 58.100 0.407 0.000 1.142 324 Y CB 0.274 39.013 38.460 0.464 0.000 1.126 324 Y HN -0.216 nan 8.280 nan 0.000 0.647 325 P HA -0.103 nan 4.420 nan 0.000 0.218 325 P C 1.558 179.007 177.300 0.248 0.000 1.149 325 P CA 1.472 64.770 63.100 0.330 0.000 0.817 325 P CB 0.397 32.267 31.700 0.284 0.000 0.785 326 G N -1.478 107.468 108.800 0.243 0.000 3.314 326 G HA2 -0.009 3.956 3.960 0.007 0.000 0.238 326 G HA3 -0.009 3.956 3.960 0.007 0.000 0.238 326 G C -0.002 175.021 174.900 0.205 0.000 1.184 326 G CA -0.181 45.033 45.100 0.190 0.000 0.806 326 G HN 0.345 nan 8.290 nan 0.000 0.536 327 C N 0.719 120.165 119.300 0.243 0.000 2.632 327 C HA 0.437 4.902 4.460 0.007 0.000 0.415 327 C C 2.000 177.046 174.990 0.092 0.000 1.332 327 C CA -0.424 58.727 59.018 0.223 0.000 1.874 327 C CB 1.083 28.976 27.740 0.254 0.000 2.596 327 C HN 0.493 nan 8.230 nan 0.000 0.590 328 K N 4.139 124.568 120.400 0.048 0.000 2.044 328 K HA -0.105 4.219 4.320 0.007 0.000 0.204 328 K C 1.727 178.171 176.600 -0.259 0.000 1.049 328 K CA 1.905 58.132 56.287 -0.101 0.000 0.945 328 K CB -0.943 31.541 32.500 -0.026 0.000 0.724 328 K HN 0.865 nan 8.250 nan 0.000 0.440 329 Y N 0.888 120.781 120.300 -0.678 0.000 2.139 329 Y HA -0.302 4.252 4.550 0.006 0.000 0.282 329 Y C 1.847 177.652 175.900 -0.158 0.000 1.179 329 Y CA 2.148 60.006 58.100 -0.405 0.000 1.161 329 Y CB -0.421 37.770 38.460 -0.449 0.000 0.970 329 Y HN 0.199 nan 8.280 nan 0.000 0.511 330 L N 0.114 121.283 121.223 -0.091 0.000 1.994 330 L HA -0.196 4.148 4.340 0.007 0.000 0.208 330 L C 2.327 179.097 176.870 -0.167 0.000 1.071 330 L CA 1.859 56.634 54.840 -0.108 0.000 0.745 330 L CB -1.170 40.780 42.059 -0.181 0.000 0.892 330 L HN 0.440 nan 8.230 nan 0.000 0.431 331 L N -0.337 120.822 121.223 -0.107 0.000 2.051 331 L HA -0.304 4.041 4.340 0.007 0.000 0.214 331 L C 2.607 179.380 176.870 -0.161 0.000 1.076 331 L CA 2.341 57.127 54.840 -0.090 0.000 0.758 331 L CB -0.357 41.677 42.059 -0.042 0.000 0.890 331 L HN 0.641 nan 8.230 nan 0.000 0.433 332 E N -0.961 119.109 120.200 -0.216 0.000 2.047 332 E HA -0.249 4.106 4.350 0.007 0.000 0.191 332 E C 2.015 178.436 176.600 -0.298 0.000 0.987 332 E CA 1.132 57.394 56.400 -0.229 0.000 0.799 332 E CB 0.078 29.639 29.700 -0.232 0.000 0.752 332 E HN 0.500 nan 8.360 nan 0.000 0.449 333 Q N -0.557 118.976 119.800 -0.445 0.000 2.389 333 Q HA -0.003 4.342 4.340 0.007 0.000 0.204 333 Q C 1.297 176.933 176.000 -0.607 0.000 0.944 333 Q CA 0.711 56.204 55.803 -0.517 0.000 0.908 333 Q CB 0.590 28.949 28.738 -0.631 0.000 1.002 333 Q HN 0.202 nan 8.270 nan 0.000 0.493 334 K N -0.925 119.142 120.400 -0.554 0.000 2.511 334 K HA 0.231 4.556 4.320 0.007 0.000 0.206 334 K C 0.571 177.002 176.600 -0.283 0.000 1.333 334 K CA 0.764 56.683 56.287 -0.613 0.000 0.957 334 K CB 1.258 33.243 32.500 -0.859 0.000 1.172 334 K HN 0.169 nan 8.250 nan 0.000 0.547 335 G N 2.825 111.521 108.800 -0.174 0.000 2.767 335 G HA2 -0.213 3.751 3.960 0.007 0.000 0.686 335 G HA3 -0.213 3.751 3.960 0.007 0.000 0.686 335 G C 0.268 175.172 174.900 0.006 0.000 1.213 335 G CA -0.331 44.724 45.100 -0.076 0.000 0.803 335 G HN 0.010 nan 8.290 nan 0.000 0.603 336 Q N 0.296 120.103 119.800 0.011 0.000 2.234 336 Q HA -0.121 4.223 4.340 0.007 0.000 0.206 336 Q C 2.358 178.388 176.000 0.051 0.000 0.980 336 Q CA 2.123 57.950 55.803 0.040 0.000 0.869 336 Q CB -0.026 28.730 28.738 0.030 0.000 0.912 336 Q HN 0.899 nan 8.270 nan 0.000 0.436 337 E N -0.778 119.446 120.200 0.040 0.000 2.051 337 E HA -0.212 4.142 4.350 0.007 0.000 0.192 337 E C 1.788 178.416 176.600 0.046 0.000 0.991 337 E CA 0.830 57.251 56.400 0.034 0.000 0.799 337 E CB -0.182 29.530 29.700 0.020 0.000 0.748 337 E HN 0.332 nan 8.360 nan 0.000 0.449 338 Y N 1.579 121.846 120.300 -0.055 0.000 2.014 338 Y HA -0.330 4.224 4.550 0.007 0.000 0.272 338 Y C 2.033 177.905 175.900 -0.046 0.000 1.164 338 Y CA 2.426 60.485 58.100 -0.067 0.000 1.114 338 Y CB -0.511 37.880 38.460 -0.114 0.000 0.961 338 Y HN 0.047 nan 8.280 nan 0.000 0.489 339 I N 0.383 121.005 120.570 0.087 0.000 2.113 339 I HA -0.468 3.706 4.170 0.007 0.000 0.242 339 I C 2.119 178.223 176.117 -0.021 0.000 1.064 339 I CA 1.862 63.171 61.300 0.014 0.000 1.320 339 I CB -0.727 37.362 38.000 0.149 0.000 1.028 339 I HN 0.388 nan 8.210 nan 0.000 0.406 340 N N 1.065 119.791 118.700 0.044 0.000 2.084 340 N HA -0.165 4.580 4.740 0.007 0.000 0.190 340 N C 1.618 177.125 175.510 -0.005 0.000 1.030 340 N CA 1.474 54.561 53.050 0.062 0.000 0.849 340 N CB -0.739 37.775 38.487 0.044 0.000 1.012 340 N HN 0.354 nan 8.380 nan 0.000 0.423 341 N N 1.099 119.748 118.700 -0.085 0.000 2.043 341 N HA -0.077 4.668 4.740 0.007 0.000 0.193 341 N C 1.703 177.093 175.510 -0.201 0.000 1.037 341 N CA 0.566 53.538 53.050 -0.130 0.000 0.851 341 N CB -0.405 37.995 38.487 -0.146 0.000 1.027 341 N HN 0.113 nan 8.380 nan 0.000 0.422 342 I N 1.251 121.602 120.570 -0.364 0.000 2.074 342 I HA -0.316 3.858 4.170 0.007 0.000 0.238 342 I C 2.076 178.070 176.117 -0.205 0.000 1.037 342 I CA 1.687 62.736 61.300 -0.417 0.000 1.301 342 I CB -1.530 36.134 38.000 -0.559 0.000 1.016 342 I HN 0.364 nan 8.210 nan 0.000 0.400 343 H N -0.122 118.957 119.070 0.015 0.000 2.422 343 H HA -0.167 4.394 4.556 0.008 0.000 0.298 343 H C 2.178 177.535 175.328 0.047 0.000 1.098 343 H CA 1.524 57.636 56.048 0.106 0.000 1.315 343 H CB -0.444 29.329 29.762 0.019 0.000 1.382 343 H HN 0.283 nan 8.280 nan 0.000 0.523 344 L N 0.858 122.134 121.223 0.089 0.000 2.044 344 L HA -0.142 4.203 4.340 0.007 0.000 0.205 344 L C 2.626 179.493 176.870 -0.005 0.000 1.075 344 L CA 2.082 56.941 54.840 0.032 0.000 0.747 344 L CB -0.777 41.281 42.059 -0.001 0.000 0.903 344 L HN 0.331 nan 8.230 nan 0.000 0.435 345 T N -3.613 110.894 114.554 -0.079 0.000 2.684 345 T HA -0.272 4.083 4.350 0.007 0.000 0.267 345 T C 1.921 176.560 174.700 -0.102 0.000 1.036 345 T CA 1.515 63.542 62.100 -0.122 0.000 1.148 345 T CB -0.995 67.748 68.868 -0.208 0.000 0.863 345 T HN 0.429 nan 8.240 nan 0.000 0.436 346 H N 2.423 121.466 119.070 -0.044 0.000 2.292 346 H HA -0.033 4.527 4.556 0.008 0.000 0.292 346 H C 1.120 176.432 175.328 -0.026 0.000 1.100 346 H CA 1.526 57.551 56.048 -0.039 0.000 1.238 346 H CB -1.040 28.700 29.762 -0.038 0.000 1.355 346 H HN 0.408 nan 8.280 nan 0.000 0.484 347 S N 2.410 118.176 115.700 0.110 0.000 2.575 347 S HA 0.106 4.580 4.470 0.007 0.000 0.295 347 S C 0.836 175.452 174.600 0.028 0.000 1.267 347 S CA -0.242 57.989 58.200 0.051 0.000 1.074 347 S CB 0.061 63.280 63.200 0.032 0.000 0.829 347 S HN 0.177 nan 8.310 nan 0.000 0.497 348 L N 0.000 121.235 121.223 0.021 0.000 2.949 348 L HA 0.000 4.344 4.340 0.007 0.000 0.249 348 L CA 0.000 54.849 54.840 0.015 0.000 0.813 348 L CB 0.000 42.068 42.059 0.015 0.000 0.961 348 L HN 0.000 nan 8.230 nan 0.000 0.502