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 3clx_1_A DATA FIRST_RESID 256 DATA SEQUENCE LPRNPSMADY EARIFTFGTW IYSVNKEQLA RAGFYALGEG DKVKCFHCGG DATA SEQUENCE GLTDWKPSED PWEQHAKWYP GCKYLLEQKG QEYINNIHLT HSLEECLVR 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 256 L HA 0.000 nan 4.340 nan 0.000 0.249 256 L C 0.000 176.703 176.870 -0.278 0.000 1.165 256 L CA 0.000 54.825 54.840 -0.024 0.000 0.813 256 L CB 0.000 42.065 42.059 0.010 0.000 0.961 257 P HA 0.308 nan 4.420 nan 0.000 0.280 257 P C 0.529 177.711 177.300 -0.196 0.000 1.244 257 P CA -0.316 62.552 63.100 -0.387 0.000 0.784 257 P CB 0.996 32.769 31.700 0.122 0.000 0.913 258 R N 1.470 121.833 120.500 -0.229 0.000 2.285 258 R HA -0.011 4.330 4.340 0.001 0.000 0.213 258 R C 0.323 176.623 176.300 -0.000 0.000 1.068 258 R CA 0.686 56.729 56.100 -0.094 0.000 1.004 258 R CB -0.024 30.221 30.300 -0.092 0.000 0.873 258 R HN 0.434 nan 8.270 nan 0.000 0.467 259 N N -0.333 118.405 118.700 0.064 0.000 2.710 259 N HA 0.143 4.884 4.740 0.001 0.000 0.244 259 N C -2.414 173.139 175.510 0.072 0.000 1.321 259 N CA -1.726 51.367 53.050 0.073 0.000 0.758 259 N CB 1.490 40.042 38.487 0.108 0.000 1.284 259 N HN -0.236 nan 8.380 nan 0.000 0.530 260 P HA -0.142 nan 4.420 nan 0.000 0.218 260 P C 1.348 178.611 177.300 -0.062 0.000 1.146 260 P CA 1.265 64.369 63.100 0.007 0.000 0.813 260 P CB 0.337 32.033 31.700 -0.006 0.000 0.778 261 S N -1.842 113.799 115.700 -0.098 0.000 2.387 261 S HA -0.040 4.430 4.470 0.001 0.000 0.226 261 S C 1.579 176.043 174.600 -0.227 0.000 1.026 261 S CA 0.925 59.030 58.200 -0.158 0.000 0.972 261 S CB -0.887 62.211 63.200 -0.170 0.000 0.814 261 S HN -0.024 nan 8.310 nan 0.000 0.477 262 M N 1.513 120.961 119.600 -0.254 0.000 2.631 262 M HA 0.403 4.884 4.480 0.001 0.000 0.241 262 M C 1.691 177.737 176.300 -0.422 0.000 1.255 262 M CA 0.111 55.205 55.300 -0.343 0.000 0.983 262 M CB -0.715 31.580 32.600 -0.509 0.000 1.580 262 M HN 0.574 nan 8.290 nan 0.000 0.464 263 A N -0.089 122.484 122.820 -0.412 0.000 1.968 263 A HA -0.034 4.287 4.320 0.001 0.000 0.217 263 A C 0.561 177.751 177.584 -0.656 0.000 1.169 263 A CA 1.001 52.634 52.037 -0.674 0.000 0.638 263 A CB -0.046 18.797 19.000 -0.262 0.000 0.812 263 A HN 0.308 nan 8.150 nan 0.000 0.446 264 D N -2.313 117.869 120.400 -0.364 0.000 2.175 264 D HA 0.349 4.990 4.640 0.001 0.000 0.248 264 D C 0.596 176.814 176.300 -0.137 0.000 1.047 264 D CA -0.564 53.315 54.000 -0.201 0.000 0.883 264 D CB 0.820 41.553 40.800 -0.111 0.000 1.180 264 D HN 0.209 nan 8.370 nan 0.000 0.438 265 Y N 2.473 122.691 120.300 -0.138 0.000 2.062 265 Y HA -0.365 4.186 4.550 0.001 0.000 0.276 265 Y C 1.651 177.542 175.900 -0.015 0.000 1.189 265 Y CA 2.245 60.313 58.100 -0.053 0.000 1.130 265 Y CB 0.072 38.531 38.460 -0.002 0.000 0.959 265 Y HN 0.460 nan 8.280 nan 0.000 0.499 266 E N 0.247 120.431 120.200 -0.026 0.000 2.070 266 E HA -0.246 4.105 4.350 0.001 0.000 0.197 266 E C 2.385 178.924 176.600 -0.101 0.000 1.004 266 E CA 1.653 58.012 56.400 -0.068 0.000 0.805 266 E CB -0.664 29.051 29.700 0.025 0.000 0.744 266 E HN 0.579 nan 8.360 nan 0.000 0.451 267 A N 0.844 123.579 122.820 -0.142 0.000 2.019 267 A HA -0.200 4.121 4.320 0.001 0.000 0.219 267 A C 1.949 179.456 177.584 -0.129 0.000 1.164 267 A CA 1.420 53.334 52.037 -0.204 0.000 0.644 267 A CB -0.286 18.547 19.000 -0.277 0.000 0.805 267 A HN 0.085 nan 8.150 nan 0.000 0.449 268 R N -0.562 119.862 120.500 -0.127 0.000 2.052 268 R HA -0.007 4.334 4.340 0.001 0.000 0.224 268 R C 2.030 178.397 176.300 0.113 0.000 1.149 268 R CA 1.390 57.484 56.100 -0.009 0.000 0.962 268 R CB -0.697 29.622 30.300 0.032 0.000 0.856 268 R HN 0.636 nan 8.270 nan 0.000 0.433 269 I N -0.632 119.908 120.570 -0.051 0.000 2.335 269 I HA -0.225 3.946 4.170 0.001 0.000 0.251 269 I C 2.174 178.381 176.117 0.151 0.000 1.129 269 I CA 1.280 62.636 61.300 0.093 0.000 1.402 269 I CB -0.823 37.045 38.000 -0.220 0.000 1.069 269 I HN -0.020 nan 8.210 nan 0.000 0.424 270 F N 2.574 122.480 119.950 -0.073 0.000 2.141 270 F HA -0.360 4.169 4.527 0.002 0.000 0.300 270 F C 2.662 178.413 175.800 -0.081 0.000 1.079 270 F CA 2.395 60.353 58.000 -0.069 0.000 1.264 270 F CB -0.356 38.584 39.000 -0.100 0.000 1.011 270 F HN 0.324 nan 8.300 nan 0.000 0.487 271 T N -2.850 111.744 114.554 0.067 0.000 3.055 271 T HA -0.126 4.225 4.350 0.001 0.000 0.265 271 T C 1.174 175.657 174.700 -0.363 0.000 1.111 271 T CA 0.690 62.685 62.100 -0.176 0.000 1.118 271 T CB -0.951 67.721 68.868 -0.326 0.000 0.909 271 T HN 0.240 nan 8.240 nan 0.000 0.501 272 F N 1.486 121.399 119.950 -0.062 0.000 2.660 272 F HA 0.501 5.029 4.527 0.002 0.000 0.297 272 F C 2.099 177.911 175.800 0.020 0.000 1.132 272 F CA -0.851 57.114 58.000 -0.059 0.000 1.372 272 F CB -0.158 38.664 39.000 -0.297 0.000 1.003 272 F HN 0.245 nan 8.300 nan 0.000 0.524 273 G N -0.002 108.829 108.800 0.052 0.000 2.535 273 G HA2 -0.144 3.817 3.960 0.001 0.000 0.218 273 G HA3 -0.144 3.817 3.960 0.001 0.000 0.218 273 G C 1.059 175.991 174.900 0.055 0.000 1.122 273 G CA 1.315 46.412 45.100 -0.005 0.000 0.769 273 G HN 0.374 nan 8.290 nan 0.000 0.549 274 T N -4.682 109.951 114.554 0.132 0.000 3.487 274 T HA 0.190 4.540 4.350 0.001 0.000 0.287 274 T C -0.047 174.777 174.700 0.207 0.000 1.004 274 T CA -0.721 61.450 62.100 0.118 0.000 0.977 274 T CB -0.409 68.494 68.868 0.059 0.000 1.180 274 T HN 0.279 nan 8.240 nan 0.000 0.490 275 W N 3.490 124.830 121.300 0.066 0.000 2.546 275 W HA 0.308 4.969 4.660 0.001 0.000 0.323 275 W C 0.723 177.234 176.519 -0.013 0.000 1.272 275 W CA -0.999 56.416 57.345 0.117 0.000 1.404 275 W CB 0.415 30.014 29.460 0.232 0.000 1.411 275 W HN 0.534 nan 8.180 nan 0.000 0.480 276 I N 3.055 123.337 120.570 -0.479 0.000 3.728 276 I HA 0.098 4.269 4.170 0.001 0.000 0.307 276 I C -0.274 175.421 176.117 -0.703 0.000 1.276 276 I CA 0.044 61.002 61.300 -0.571 0.000 1.285 276 I CB -0.346 37.273 38.000 -0.634 0.000 1.038 276 I HN 0.121 nan 8.210 nan 0.000 0.445 277 Y N 1.559 121.423 120.300 -0.727 0.000 2.354 277 Y HA 0.320 4.871 4.550 0.002 0.000 0.322 277 Y C 1.915 177.677 175.900 -0.231 0.000 1.253 277 Y CA -0.280 57.487 58.100 -0.554 0.000 1.272 277 Y CB 1.163 39.156 38.460 -0.778 0.000 1.255 277 Y HN -0.002 nan 8.280 nan 0.000 0.500 278 S N -1.145 114.608 115.700 0.087 0.000 2.496 278 S HA 0.041 4.512 4.470 0.001 0.000 0.224 278 S C 0.336 175.009 174.600 0.123 0.000 0.996 278 S CA -0.244 58.013 58.200 0.095 0.000 0.927 278 S CB -0.502 62.739 63.200 0.068 0.000 0.774 278 S HN 0.318 nan 8.310 nan 0.000 0.524 279 V N 3.946 123.948 119.914 0.146 0.000 2.617 279 V HA 0.026 4.147 4.120 0.001 0.000 0.304 279 V C 0.842 176.970 176.094 0.056 0.000 1.040 279 V CA -0.342 61.978 62.300 0.034 0.000 1.149 279 V CB -0.121 31.572 31.823 -0.217 0.000 0.914 279 V HN 0.521 nan 8.190 nan 0.000 0.487 280 N N 4.299 122.949 118.700 -0.084 0.000 2.468 280 N HA 0.012 4.753 4.740 0.001 0.000 0.265 280 N C 1.279 176.572 175.510 -0.361 0.000 1.199 280 N CA -0.131 52.844 53.050 -0.126 0.000 0.928 280 N CB 0.836 39.268 38.487 -0.091 0.000 1.059 280 N HN 0.826 nan 8.380 nan 0.000 0.467 281 K N 3.382 123.512 120.400 -0.449 0.000 2.025 281 K HA -0.154 4.167 4.320 0.001 0.000 0.207 281 K C 0.976 177.149 176.600 -0.711 0.000 1.049 281 K CA 1.291 56.995 56.287 -0.971 0.000 0.933 281 K CB -0.078 31.908 32.500 -0.856 0.000 0.714 281 K HN 0.397 nan 8.250 nan 0.000 0.438 282 E N 1.395 121.414 120.200 -0.302 0.000 2.085 282 E HA -0.165 4.186 4.350 0.001 0.000 0.194 282 E C 2.258 178.838 176.600 -0.034 0.000 0.994 282 E CA 1.523 57.888 56.400 -0.058 0.000 0.801 282 E CB -0.125 29.607 29.700 0.053 0.000 0.743 282 E HN 0.388 nan 8.360 nan 0.000 0.453 283 Q N -0.051 119.681 119.800 -0.114 0.000 2.084 283 Q HA -0.144 4.196 4.340 0.001 0.000 0.202 283 Q C 2.290 178.199 176.000 -0.152 0.000 0.978 283 Q CA 1.045 56.798 55.803 -0.084 0.000 0.844 283 Q CB -0.151 28.540 28.738 -0.078 0.000 0.898 283 Q HN 0.324 nan 8.270 nan 0.000 0.426 284 L N -0.100 120.939 121.223 -0.307 0.000 2.005 284 L HA -0.187 4.154 4.340 0.001 0.000 0.207 284 L C 2.538 179.398 176.870 -0.017 0.000 1.072 284 L CA 1.020 55.703 54.840 -0.260 0.000 0.744 284 L CB -0.621 41.049 42.059 -0.648 0.000 0.895 284 L HN 0.209 nan 8.230 nan 0.000 0.433 285 A N -0.138 122.613 122.820 -0.116 0.000 1.917 285 A HA -0.265 4.055 4.320 0.001 0.000 0.219 285 A C 2.376 180.126 177.584 0.277 0.000 1.182 285 A CA 1.851 53.951 52.037 0.105 0.000 0.633 285 A CB -0.584 18.368 19.000 -0.080 0.000 0.819 285 A HN 0.319 nan 8.150 nan 0.000 0.448 286 R N -0.930 119.740 120.500 0.282 0.000 2.148 286 R HA -0.006 4.335 4.340 0.001 0.000 0.227 286 R C 2.082 178.439 176.300 0.095 0.000 1.103 286 R CA 0.932 57.188 56.100 0.259 0.000 0.983 286 R CB -0.278 30.137 30.300 0.192 0.000 0.874 286 R HN 0.499 nan 8.270 nan 0.000 0.451 287 A N -0.473 122.170 122.820 -0.295 0.000 2.235 287 A HA 0.161 4.482 4.320 0.001 0.000 0.208 287 A C 1.273 178.736 177.584 -0.202 0.000 1.172 287 A CA 0.912 52.392 52.037 -0.930 0.000 0.786 287 A CB -0.072 18.481 19.000 -0.745 0.000 0.804 287 A HN 0.469 nan 8.150 nan 0.000 0.479 288 G N -2.341 106.517 108.800 0.097 0.000 2.159 288 G HA2 -0.213 3.747 3.960 0.001 0.000 0.227 288 G HA3 -0.213 3.747 3.960 0.001 0.000 0.227 288 G C -0.073 174.848 174.900 0.035 0.000 0.986 288 G CA 0.020 45.200 45.100 0.132 0.000 0.651 288 G HN 0.300 nan 8.290 nan 0.000 0.523 289 F N 0.410 120.484 119.950 0.207 0.000 2.377 289 F HA 0.740 5.268 4.527 0.001 0.000 0.328 289 F C 0.686 176.650 175.800 0.273 0.000 1.094 289 F CA -0.555 57.533 58.000 0.145 0.000 1.093 289 F CB 0.850 39.912 39.000 0.104 0.000 1.214 289 F HN 0.307 nan 8.300 nan 0.000 0.518 290 Y N -0.338 120.163 120.300 0.335 0.000 2.615 290 Y HA 0.869 5.419 4.550 0.001 0.000 0.341 290 Y C -1.096 174.731 175.900 -0.123 0.000 1.089 290 Y CA -2.210 55.923 58.100 0.056 0.000 1.049 290 Y CB 0.661 39.105 38.460 -0.027 0.000 1.296 290 Y HN 0.716 nan 8.280 nan 0.000 0.470 291 A N 1.696 124.269 122.820 -0.412 0.000 2.295 291 A HA 0.674 4.995 4.320 0.001 0.000 0.318 291 A C -0.313 177.273 177.584 0.004 0.000 1.134 291 A CA -0.943 50.925 52.037 -0.282 0.000 0.827 291 A CB 0.504 19.175 19.000 -0.548 0.000 1.136 291 A HN 0.930 nan 8.150 nan 0.000 0.493 292 L N 1.485 122.750 121.223 0.071 0.000 2.769 292 L HA 0.317 4.657 4.340 0.001 0.000 0.240 292 L C 1.370 178.299 176.870 0.098 0.000 1.163 292 L CA 0.379 55.278 54.840 0.098 0.000 0.962 292 L CB -0.244 41.859 42.059 0.073 0.000 1.258 292 L HN 1.091 nan 8.230 nan 0.000 0.513 293 G N 1.613 110.485 108.800 0.119 0.000 2.356 293 G HA2 -0.323 3.638 3.960 0.001 0.000 0.296 293 G HA3 -0.323 3.638 3.960 0.001 0.000 0.296 293 G C 0.146 175.109 174.900 0.104 0.000 1.022 293 G CA 0.652 45.823 45.100 0.118 0.000 0.961 293 G HN 0.596 nan 8.290 nan 0.000 0.510 294 E N -0.405 119.867 120.200 0.119 0.000 3.074 294 E HA 0.482 4.833 4.350 0.001 0.000 0.287 294 E C 1.006 177.658 176.600 0.087 0.000 1.194 294 E CA 0.197 56.647 56.400 0.084 0.000 0.836 294 E CB -0.242 29.493 29.700 0.059 0.000 1.468 294 E HN 1.625 nan 8.360 nan 0.000 0.383 295 G N 3.133 112.001 108.800 0.112 0.000 2.569 295 G HA2 -0.334 3.627 3.960 0.001 0.000 0.259 295 G HA3 -0.334 3.627 3.960 0.001 0.000 0.259 295 G C 0.272 175.198 174.900 0.043 0.000 1.263 295 G CA 0.200 45.363 45.100 0.106 0.000 0.928 295 G HN 0.633 nan 8.290 nan 0.000 0.572 296 D N 0.825 121.028 120.400 -0.329 0.000 2.336 296 D HA 0.136 4.777 4.640 0.001 0.000 0.228 296 D C 0.721 177.151 176.300 0.217 0.000 1.120 296 D CA 0.170 53.949 54.000 -0.369 0.000 0.839 296 D CB -0.163 40.021 40.800 -1.026 0.000 0.932 296 D HN 0.665 nan 8.370 nan 0.000 0.509 297 K N 0.292 120.776 120.400 0.139 0.000 2.448 297 K HA 0.281 4.601 4.320 0.001 0.000 0.278 297 K C 0.151 176.868 176.600 0.196 0.000 1.009 297 K CA -0.116 56.249 56.287 0.129 0.000 0.995 297 K CB 1.453 33.979 32.500 0.044 0.000 0.917 297 K HN 0.134 nan 8.250 nan 0.000 0.481 298 V N -0.722 119.277 119.914 0.143 0.000 3.049 298 V HA 0.605 4.726 4.120 0.001 0.000 0.309 298 V C -1.224 174.868 176.094 -0.002 0.000 1.148 298 V CA -1.129 61.220 62.300 0.081 0.000 0.990 298 V CB 2.067 34.004 31.823 0.189 0.000 1.039 298 V HN 0.597 nan 8.190 nan 0.000 0.430 299 K N 1.871 122.137 120.400 -0.222 0.000 2.324 299 K HA 0.689 5.010 4.320 0.001 0.000 0.253 299 K C -0.730 175.715 176.600 -0.259 0.000 0.932 299 K CA -0.225 55.872 56.287 -0.317 0.000 0.799 299 K CB 1.589 33.728 32.500 -0.601 0.000 1.154 299 K HN 1.188 nan 8.250 nan 0.000 0.425 300 C N 6.427 125.601 119.300 -0.210 0.000 2.632 300 C HA 0.212 4.673 4.460 0.001 0.000 0.415 300 C C 1.878 176.784 174.990 -0.140 0.000 1.332 300 C CA -0.536 58.248 59.018 -0.390 0.000 1.874 300 C CB -1.312 26.070 27.740 -0.596 0.000 2.596 300 C HN 0.946 nan 8.230 nan 0.000 0.590 301 F N 3.887 123.839 119.950 0.003 0.000 2.269 301 F HA -0.056 4.472 4.527 0.001 0.000 0.301 301 F C 2.076 177.918 175.800 0.070 0.000 1.082 301 F CA 2.165 60.267 58.000 0.170 0.000 1.360 301 F CB -0.782 38.271 39.000 0.088 0.000 1.041 301 F HN 0.844 nan 8.300 nan 0.000 0.512 302 H N 0.397 118.847 119.070 -1.033 0.000 2.422 302 H HA 0.030 4.587 4.556 0.001 0.000 0.303 302 H C 2.192 177.315 175.328 -0.342 0.000 1.033 302 H CA 1.553 57.069 56.048 -0.885 0.000 1.335 302 H CB -0.248 28.775 29.762 -1.233 0.000 1.458 302 H HN 0.434 nan 8.280 nan 0.000 0.556 303 C N 0.030 119.281 119.300 -0.082 0.000 2.594 303 C HA 0.446 4.907 4.460 0.001 0.000 0.265 303 C C 1.889 176.805 174.990 -0.123 0.000 1.351 303 C CA 0.643 59.650 59.018 -0.017 0.000 1.744 303 C CB -0.423 27.374 27.740 0.094 0.000 1.890 303 C HN 0.770 nan 8.230 nan 0.000 0.551 304 G N 0.425 109.118 108.800 -0.178 0.000 2.184 304 G HA2 -0.033 3.928 3.960 0.001 0.000 0.264 304 G HA3 -0.033 3.928 3.960 0.001 0.000 0.264 304 G C 0.515 175.239 174.900 -0.294 0.000 0.975 304 G CA 0.330 45.331 45.100 -0.165 0.000 0.642 304 G HN 1.357 nan 8.290 nan 0.000 0.536 305 G N 0.484 108.947 108.800 -0.562 0.000 2.299 305 G HA2 0.588 4.549 3.960 0.001 0.000 0.256 305 G HA3 0.588 4.549 3.960 0.001 0.000 0.256 305 G C 0.581 175.053 174.900 -0.714 0.000 1.259 305 G CA 0.711 45.035 45.100 -1.295 0.000 0.943 305 G HN 1.279 nan 8.290 nan 0.000 0.479 306 G N 0.952 109.532 108.800 -0.367 0.000 2.335 306 G HA2 0.549 4.510 3.960 0.001 0.000 0.316 306 G HA3 0.549 4.510 3.960 0.001 0.000 0.316 306 G C -0.781 174.120 174.900 0.002 0.000 1.129 306 G CA -0.459 44.589 45.100 -0.087 0.000 0.899 306 G HN 0.515 nan 8.290 nan 0.000 0.448 307 L N 1.065 122.250 121.223 -0.064 0.000 2.354 307 L HA 0.853 5.194 4.340 0.001 0.000 0.269 307 L C 0.406 177.091 176.870 -0.309 0.000 1.005 307 L CA -0.436 54.230 54.840 -0.291 0.000 0.819 307 L CB 2.669 44.435 42.059 -0.487 0.000 1.311 307 L HN 0.649 nan 8.230 nan 0.000 0.423 308 T N -0.659 113.586 114.554 -0.514 0.000 2.739 308 T HA 0.403 4.754 4.350 0.001 0.000 0.303 308 T C -1.542 172.852 174.700 -0.510 0.000 1.389 308 T CA -0.378 61.498 62.100 -0.373 0.000 1.001 308 T CB 1.051 69.794 68.868 -0.208 0.000 1.436 308 T HN 0.651 nan 8.240 nan 0.000 0.500 309 D N 0.855 121.085 120.400 -0.283 0.000 2.812 309 D HA -0.135 4.506 4.640 0.001 0.000 0.237 309 D C -1.096 175.089 176.300 -0.191 0.000 1.162 309 D CA 0.815 54.696 54.000 -0.199 0.000 0.740 309 D CB -0.965 39.729 40.800 -0.176 0.000 1.000 309 D HN 0.421 nan 8.370 nan 0.000 0.416 310 W N 1.887 123.118 121.300 -0.115 0.000 2.190 310 W HA 0.351 5.012 4.660 0.002 0.000 0.330 310 W C 1.278 177.787 176.519 -0.017 0.000 1.299 310 W CA -0.335 56.982 57.345 -0.047 0.000 1.215 310 W CB 0.586 30.031 29.460 -0.024 0.000 1.147 310 W HN -0.144 nan 8.180 nan 0.000 0.563 311 K N 2.878 123.430 120.400 0.253 0.000 2.166 311 K HA 0.289 4.609 4.320 0.001 0.000 0.245 311 K C -1.667 175.047 176.600 0.190 0.000 0.967 311 K CA -1.919 54.471 56.287 0.171 0.000 0.863 311 K CB 0.712 33.283 32.500 0.119 0.000 1.107 311 K HN 0.027 nan 8.250 nan 0.000 0.436 312 P HA -0.170 nan 4.420 nan 0.000 0.216 312 P C 0.836 178.209 177.300 0.122 0.000 1.150 312 P CA 1.433 64.604 63.100 0.118 0.000 0.843 312 P CB 0.186 31.938 31.700 0.087 0.000 0.787 313 S N -2.160 113.615 115.700 0.124 0.000 2.631 313 S HA 0.087 4.558 4.470 0.001 0.000 0.217 313 S C 0.472 175.167 174.600 0.157 0.000 0.958 313 S CA -0.188 58.084 58.200 0.120 0.000 0.920 313 S CB -0.708 62.551 63.200 0.099 0.000 0.776 313 S HN 0.172 nan 8.310 nan 0.000 0.517 314 E N 2.431 122.757 120.200 0.211 0.000 2.081 314 E HA 0.194 4.544 4.350 0.001 0.000 0.276 314 E C -1.116 175.678 176.600 0.323 0.000 0.950 314 E CA -0.447 56.123 56.400 0.284 0.000 0.776 314 E CB 0.708 30.618 29.700 0.350 0.000 1.094 314 E HN 0.264 nan 8.360 nan 0.000 0.402 315 D N 4.768 125.346 120.400 0.297 0.000 2.358 315 D HA 0.023 4.664 4.640 0.001 0.000 0.258 315 D C -1.665 174.885 176.300 0.416 0.000 1.223 315 D CA -1.969 52.216 54.000 0.309 0.000 0.886 315 D CB 1.289 42.275 40.800 0.310 0.000 1.120 315 D HN 0.158 nan 8.370 nan 0.000 0.482 316 P HA -0.172 nan 4.420 nan 0.000 0.217 316 P C 1.045 178.661 177.300 0.527 0.000 1.158 316 P CA 1.471 64.789 63.100 0.364 0.000 0.887 316 P CB 0.033 31.744 31.700 0.018 0.000 0.792 317 W N -0.027 121.550 121.300 0.463 0.000 2.355 317 W HA -0.119 4.542 4.660 0.001 0.000 0.309 317 W C 2.669 179.505 176.519 0.528 0.000 1.206 317 W CA 0.733 58.360 57.345 0.470 0.000 1.284 317 W CB -0.539 29.094 29.460 0.287 0.000 1.145 317 W HN -0.002 nan 8.180 nan 0.000 0.502 318 E N 0.253 120.868 120.200 0.693 0.000 2.077 318 E HA -0.242 4.108 4.350 0.001 0.000 0.193 318 E C 1.975 178.793 176.600 0.363 0.000 0.989 318 E CA 1.278 57.948 56.400 0.449 0.000 0.800 318 E CB -0.150 29.750 29.700 0.334 0.000 0.746 318 E HN 0.254 nan 8.360 nan 0.000 0.452 319 Q N -0.263 119.797 119.800 0.432 0.000 2.124 319 Q HA -0.167 4.174 4.340 0.001 0.000 0.202 319 Q C 2.064 178.387 176.000 0.539 0.000 0.977 319 Q CA 1.415 57.455 55.803 0.394 0.000 0.850 319 Q CB -0.708 28.233 28.738 0.339 0.000 0.901 319 Q HN 0.592 nan 8.270 nan 0.000 0.429 320 H N 0.189 119.626 119.070 0.612 0.000 2.289 320 H HA -0.136 4.420 4.556 0.001 0.000 0.296 320 H C 1.851 177.480 175.328 0.502 0.000 1.091 320 H CA 1.832 58.293 56.048 0.689 0.000 1.274 320 H CB 0.203 30.358 29.762 0.655 0.000 1.364 320 H HN 0.305 nan 8.280 nan 0.000 0.490 321 A N 0.514 123.676 122.820 0.571 0.000 1.969 321 A HA -0.144 4.177 4.320 0.001 0.000 0.218 321 A C 2.218 179.868 177.584 0.110 0.000 1.169 321 A CA 1.485 53.718 52.037 0.327 0.000 0.635 321 A CB -0.453 18.642 19.000 0.158 0.000 0.810 321 A HN 0.470 nan 8.150 nan 0.000 0.445 322 K N -1.402 118.924 120.400 -0.122 0.000 2.057 322 K HA -0.196 4.125 4.320 0.001 0.000 0.207 322 K C 1.617 177.851 176.600 -0.610 0.000 1.049 322 K CA 1.968 57.876 56.287 -0.631 0.000 0.931 322 K CB -0.243 31.743 32.500 -0.857 0.000 0.714 322 K HN 0.697 nan 8.250 nan 0.000 0.440 323 W N -1.427 119.815 121.300 -0.096 0.000 2.735 323 W HA 0.147 4.808 4.660 0.001 0.000 0.264 323 W C 0.129 176.342 176.519 -0.510 0.000 1.233 323 W CA -0.440 56.677 57.345 -0.381 0.000 1.408 323 W CB 0.438 29.522 29.460 -0.628 0.000 1.038 323 W HN -0.090 nan 8.180 nan 0.000 0.603 324 Y N 0.942 121.469 120.300 0.379 0.000 2.495 324 Y HA 0.290 4.841 4.550 0.001 0.000 0.362 324 Y C -1.815 174.282 175.900 0.329 0.000 0.956 324 Y CA -2.094 56.196 58.100 0.316 0.000 1.127 324 Y CB 0.238 38.861 38.460 0.272 0.000 1.173 324 Y HN -0.190 nan 8.280 nan 0.000 0.639 325 P HA -0.006 nan 4.420 nan 0.000 0.236 325 P C 1.584 178.995 177.300 0.184 0.000 1.177 325 P CA 0.899 64.156 63.100 0.262 0.000 0.773 325 P CB 0.413 32.227 31.700 0.189 0.000 0.878 326 G N 0.038 108.952 108.800 0.190 0.000 2.471 326 G HA2 -0.203 3.758 3.960 0.001 0.000 0.219 326 G HA3 -0.203 3.758 3.960 0.001 0.000 0.219 326 G C 0.509 175.502 174.900 0.154 0.000 1.125 326 G CA -0.054 45.133 45.100 0.144 0.000 0.775 326 G HN 0.401 nan 8.290 nan 0.000 0.548 327 C N 1.633 121.060 119.300 0.212 0.000 2.531 327 C HA 0.198 4.658 4.460 0.001 0.000 0.401 327 C C 2.216 177.245 174.990 0.065 0.000 1.473 327 C CA -0.255 58.878 59.018 0.192 0.000 1.472 327 C CB -0.336 27.584 27.740 0.300 0.000 2.429 327 C HN 0.556 nan 8.230 nan 0.000 0.620 328 K N 4.288 124.694 120.400 0.009 0.000 2.152 328 K HA -0.180 4.141 4.320 0.001 0.000 0.206 328 K C 1.581 178.059 176.600 -0.203 0.000 1.048 328 K CA 2.060 58.293 56.287 -0.090 0.000 0.933 328 K CB -0.421 32.060 32.500 -0.033 0.000 0.721 328 K HN 0.911 nan 8.250 nan 0.000 0.447 329 Y N 0.524 120.507 120.300 -0.528 0.000 2.163 329 Y HA -0.186 4.365 4.550 0.001 0.000 0.288 329 Y C 1.808 177.656 175.900 -0.088 0.000 1.136 329 Y CA 1.690 59.599 58.100 -0.320 0.000 1.147 329 Y CB -0.549 37.686 38.460 -0.374 0.000 0.987 329 Y HN 0.120 nan 8.280 nan 0.000 0.509 330 L N 0.155 121.285 121.223 -0.155 0.000 2.042 330 L HA -0.195 4.146 4.340 0.001 0.000 0.210 330 L C 2.256 179.037 176.870 -0.148 0.000 1.076 330 L CA 1.994 56.746 54.840 -0.146 0.000 0.749 330 L CB -1.269 40.717 42.059 -0.123 0.000 0.893 330 L HN 0.416 nan 8.230 nan 0.000 0.432 331 L N 0.348 121.516 121.223 -0.092 0.000 2.012 331 L HA -0.232 4.109 4.340 0.001 0.000 0.210 331 L C 2.658 179.454 176.870 -0.122 0.000 1.073 331 L CA 2.403 57.202 54.840 -0.068 0.000 0.748 331 L CB -0.875 41.166 42.059 -0.030 0.000 0.891 331 L HN 0.704 nan 8.230 nan 0.000 0.431 332 E N -2.250 117.857 120.200 -0.156 0.000 2.299 332 E HA -0.177 4.174 4.350 0.001 0.000 0.193 332 E C 1.733 178.198 176.600 -0.224 0.000 0.998 332 E CA 0.406 56.717 56.400 -0.148 0.000 0.851 332 E CB -0.234 29.411 29.700 -0.092 0.000 0.795 332 E HN 0.522 nan 8.360 nan 0.000 0.492 333 Q N 0.594 120.179 119.800 -0.358 0.000 2.096 333 Q HA 0.064 4.404 4.340 0.001 0.000 0.197 333 Q C 1.684 177.363 176.000 -0.535 0.000 0.964 333 Q CA 1.113 56.642 55.803 -0.457 0.000 0.838 333 Q CB 0.268 28.655 28.738 -0.585 0.000 0.906 333 Q HN 0.202 nan 8.270 nan 0.000 0.444 334 K N -1.418 118.674 120.400 -0.512 0.000 2.436 334 K HA 0.281 4.602 4.320 0.001 0.000 0.198 334 K C 0.375 176.830 176.600 -0.242 0.000 1.174 334 K CA 0.762 56.711 56.287 -0.565 0.000 0.951 334 K CB 1.567 33.562 32.500 -0.842 0.000 1.040 334 K HN 0.221 nan 8.250 nan 0.000 0.536 335 G N 1.847 110.577 108.800 -0.117 0.000 2.650 335 G HA2 -0.220 3.741 3.960 0.001 0.000 0.686 335 G HA3 -0.220 3.741 3.960 0.001 0.000 0.686 335 G C 0.325 175.242 174.900 0.027 0.000 1.205 335 G CA -0.009 45.064 45.100 -0.045 0.000 0.781 335 G HN 0.073 nan 8.290 nan 0.000 0.648 336 Q N -0.194 119.611 119.800 0.008 0.000 2.096 336 Q HA -0.224 4.117 4.340 0.001 0.000 0.208 336 Q C 2.265 178.281 176.000 0.028 0.000 0.993 336 Q CA 2.453 58.265 55.803 0.015 0.000 0.862 336 Q CB -0.094 28.645 28.738 0.001 0.000 0.915 336 Q HN 0.717 nan 8.270 nan 0.000 0.416 337 E N -0.226 119.993 120.200 0.031 0.000 2.047 337 E HA -0.202 4.149 4.350 0.001 0.000 0.191 337 E C 1.835 178.468 176.600 0.056 0.000 0.987 337 E CA 1.004 57.423 56.400 0.032 0.000 0.799 337 E CB -0.827 28.887 29.700 0.024 0.000 0.752 337 E HN 0.477 nan 8.360 nan 0.000 0.449 338 Y N 1.849 122.124 120.300 -0.041 0.000 2.069 338 Y HA -0.279 4.272 4.550 0.001 0.000 0.278 338 Y C 2.272 178.179 175.900 0.013 0.000 1.175 338 Y CA 1.722 59.799 58.100 -0.039 0.000 1.134 338 Y CB -0.588 37.815 38.460 -0.095 0.000 0.965 338 Y HN -0.071 nan 8.280 nan 0.000 0.498 339 I N 0.255 120.795 120.570 -0.051 0.000 2.127 339 I HA -0.386 3.785 4.170 0.001 0.000 0.241 339 I C 2.168 178.297 176.117 0.020 0.000 1.075 339 I CA 1.700 62.972 61.300 -0.047 0.000 1.334 339 I CB -0.626 37.420 38.000 0.076 0.000 1.040 339 I HN 0.283 nan 8.210 nan 0.000 0.405 340 N N 1.014 119.722 118.700 0.013 0.000 2.149 340 N HA -0.169 4.572 4.740 0.001 0.000 0.188 340 N C 1.602 177.120 175.510 0.013 0.000 1.019 340 N CA 1.231 54.295 53.050 0.023 0.000 0.857 340 N CB -0.675 37.809 38.487 -0.006 0.000 0.997 340 N HN 0.370 nan 8.380 nan 0.000 0.426 341 N N 1.303 119.973 118.700 -0.050 0.000 2.069 341 N HA -0.083 4.658 4.740 0.001 0.000 0.191 341 N C 1.696 177.133 175.510 -0.121 0.000 1.031 341 N CA 0.558 53.562 53.050 -0.076 0.000 0.852 341 N CB -0.360 38.080 38.487 -0.080 0.000 1.018 341 N HN 0.170 nan 8.380 nan 0.000 0.423 342 I N 1.144 121.585 120.570 -0.215 0.000 2.264 342 I HA -0.240 3.931 4.170 0.001 0.000 0.248 342 I C 2.031 178.060 176.117 -0.147 0.000 1.111 342 I CA 1.344 62.497 61.300 -0.244 0.000 1.382 342 I CB -1.227 36.576 38.000 -0.329 0.000 1.060 342 I HN 0.322 nan 8.210 nan 0.000 0.418 343 H N 0.013 119.050 119.070 -0.055 0.000 2.395 343 H HA 0.034 4.591 4.556 0.002 0.000 0.299 343 H C 2.393 177.710 175.328 -0.019 0.000 1.070 343 H CA 0.989 57.030 56.048 -0.012 0.000 1.356 343 H CB 0.178 29.910 29.762 -0.051 0.000 1.401 343 H HN 0.276 nan 8.280 nan 0.000 0.524 344 L N 0.129 121.385 121.223 0.055 0.000 2.141 344 L HA -0.119 4.222 4.340 0.001 0.000 0.209 344 L C 2.516 179.359 176.870 -0.044 0.000 1.094 344 L CA 1.091 55.934 54.840 0.005 0.000 0.763 344 L CB -0.405 41.647 42.059 -0.010 0.000 0.908 344 L HN 0.167 nan 8.230 nan 0.000 0.437 345 T N -2.009 112.476 114.554 -0.115 0.000 2.821 345 T HA -0.192 4.159 4.350 0.001 0.000 0.267 345 T C 1.696 176.251 174.700 -0.241 0.000 1.046 345 T CA 1.495 63.471 62.100 -0.206 0.000 1.139 345 T CB -0.302 68.372 68.868 -0.323 0.000 0.871 345 T HN 0.441 nan 8.240 nan 0.000 0.454 346 H N 0.306 119.315 119.070 -0.102 0.000 2.436 346 H HA 0.148 4.705 4.556 0.001 0.000 0.294 346 H C 2.626 177.912 175.328 -0.069 0.000 1.048 346 H CA 1.121 57.105 56.048 -0.107 0.000 1.353 346 H CB 0.038 29.692 29.762 -0.179 0.000 1.414 346 H HN 0.181 nan 8.280 nan 0.000 0.536 347 S N 0.170 115.900 115.700 0.050 0.000 2.383 347 S HA -0.094 4.377 4.470 0.001 0.000 0.227 347 S C 2.069 176.670 174.600 0.002 0.000 1.026 347 S CA 0.609 58.824 58.200 0.024 0.000 0.981 347 S CB -0.126 63.088 63.200 0.023 0.000 0.818 347 S HN 0.317 nan 8.310 nan 0.000 0.472 348 L N 1.191 122.403 121.223 -0.018 0.000 2.005 348 L HA -0.097 4.244 4.340 0.001 0.000 0.207 348 L C 2.661 179.519 176.870 -0.021 0.000 1.072 348 L CA 1.594 56.420 54.840 -0.024 0.000 0.744 348 L CB -0.457 41.579 42.059 -0.039 0.000 0.895 348 L HN 0.396 nan 8.230 nan 0.000 0.433 349 E N 0.210 120.392 120.200 -0.030 0.000 2.070 349 E HA -0.328 4.023 4.350 0.001 0.000 0.197 349 E C 1.923 178.522 176.600 -0.002 0.000 1.004 349 E CA 1.983 58.371 56.400 -0.020 0.000 0.805 349 E CB -0.085 29.599 29.700 -0.026 0.000 0.744 349 E HN 0.676 nan 8.360 nan 0.000 0.451 350 E N 0.066 120.271 120.200 0.008 0.000 2.106 350 E HA -0.198 4.153 4.350 0.001 0.000 0.192 350 E C 2.304 178.906 176.600 0.004 0.000 0.984 350 E CA 1.276 57.682 56.400 0.009 0.000 0.806 350 E CB -0.571 29.136 29.700 0.012 0.000 0.750 350 E HN 0.325 nan 8.360 nan 0.000 0.458 351 C N 0.075 119.375 119.300 0.001 0.000 2.446 351 C HA -0.014 4.447 4.460 0.001 0.000 0.277 351 C C 2.519 177.507 174.990 -0.003 0.000 1.275 351 C CA 0.425 59.442 59.018 -0.001 0.000 1.727 351 C CB -1.032 26.706 27.740 -0.003 0.000 2.010 351 C HN 0.549 nan 8.230 nan 0.000 0.486 352 L N 1.287 122.507 121.223 -0.005 0.000 2.027 352 L HA 0.102 4.443 4.340 0.001 0.000 0.206 352 L C 1.261 178.129 176.870 -0.003 0.000 1.074 352 L CA 1.485 56.322 54.840 -0.005 0.000 0.745 352 L CB -0.918 41.135 42.059 -0.009 0.000 0.898 352 L HN 0.157 nan 8.230 nan 0.000 0.433 353 V N 1.409 121.323 119.914 -0.001 0.000 2.458 353 V HA 0.152 4.273 4.120 0.001 0.000 0.287 353 V C 1.371 177.466 176.094 0.002 0.000 1.009 353 V CA 0.340 62.641 62.300 0.002 0.000 1.091 353 V CB -0.251 31.575 31.823 0.005 0.000 0.960 353 V HN 0.517 nan 8.190 nan 0.000 0.476 354 R N 0.000 120.501 120.500 0.002 0.000 2.786 354 R HA 0.000 4.341 4.340 0.001 0.000 0.208 354 R CA 0.000 56.101 56.100 0.001 0.000 0.921 354 R CB 0.000 30.301 30.300 0.001 0.000 0.687 354 R HN 0.000 nan 8.270 nan 0.000 0.535