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 2hbq_1_B DATA FIRST_RESID 317 DATA SEQUENCE AIKKAHIEKD FIAFCSSTPD NVSWRHPTMG SVFIGRLIEH MQEYACSCDV DATA SEQUENCE EEIFRKVRFS FEQPDGRAQM PTTERVTLTR CFYLFPGH 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 317 A HA 0.000 nan 4.320 nan 0.000 0.244 317 A C 0.000 177.580 177.584 -0.006 0.000 1.274 317 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 317 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 318 I N -0.898 119.668 120.570 -0.007 0.000 2.498 318 I HA 0.842 5.012 4.170 -0.001 0.000 0.301 318 I C -0.222 175.888 176.117 -0.012 0.000 0.984 318 I CA -0.697 60.598 61.300 -0.009 0.000 1.204 318 I CB 1.767 39.762 38.000 -0.008 0.000 1.362 318 I HN 0.634 nan 8.210 nan 0.000 0.471 319 K N 3.505 123.896 120.400 -0.015 0.000 2.435 319 K HA 0.497 4.817 4.320 -0.001 0.000 0.251 319 K C -1.101 175.480 176.600 -0.030 0.000 0.954 319 K CA -0.938 55.336 56.287 -0.022 0.000 0.820 319 K CB 2.267 34.755 32.500 -0.020 0.000 1.292 319 K HN 0.596 nan 8.250 nan 0.000 0.436 320 K N 1.094 121.467 120.400 -0.045 0.000 2.218 320 K HA 0.464 4.784 4.320 -0.001 0.000 0.276 320 K C -0.922 175.624 176.600 -0.091 0.000 1.022 320 K CA -0.384 55.863 56.287 -0.067 0.000 0.946 320 K CB 1.513 33.963 32.500 -0.084 0.000 1.000 320 K HN 0.577 nan 8.250 nan 0.000 0.468 321 A N 2.548 125.314 122.820 -0.090 0.000 2.435 321 A HA 0.351 4.671 4.320 -0.001 0.000 0.304 321 A C -1.051 176.477 177.584 -0.094 0.000 1.064 321 A CA -0.857 51.126 52.037 -0.090 0.000 0.727 321 A CB 0.650 19.639 19.000 -0.018 0.000 1.284 321 A HN 0.723 nan 8.150 nan 0.000 0.415 322 H N 1.780 120.861 119.070 0.018 0.000 3.034 322 H HA 0.024 4.579 4.556 -0.001 0.000 0.324 322 H C 1.252 176.604 175.328 0.039 0.000 1.015 322 H CA 1.048 57.112 56.048 0.028 0.000 1.429 322 H CB 1.150 30.930 29.762 0.032 0.000 1.429 322 H HN 0.698 nan 8.280 nan 0.000 0.585 323 I N 1.615 122.279 120.570 0.157 0.000 2.315 323 I HA -0.137 4.032 4.170 -0.001 0.000 0.248 323 I C 0.731 176.943 176.117 0.159 0.000 1.117 323 I CA 1.266 62.638 61.300 0.120 0.000 1.404 323 I CB 0.297 38.348 38.000 0.084 0.000 1.071 323 I HN 0.567 nan 8.210 nan 0.000 0.419 324 E N 1.450 121.758 120.200 0.180 0.000 2.216 324 E HA 0.384 4.734 4.350 -0.001 0.000 0.260 324 E C -0.923 175.805 176.600 0.213 0.000 0.880 324 E CA -0.664 55.879 56.400 0.239 0.000 0.765 324 E CB 0.950 30.735 29.700 0.141 0.000 1.174 324 E HN 0.072 nan 8.360 nan 0.000 0.417 325 K N 3.210 123.755 120.400 0.241 0.000 2.575 325 K HA 0.175 4.495 4.320 -0.001 0.000 0.279 325 K C -1.268 175.328 176.600 -0.006 0.000 0.969 325 K CA -0.394 55.952 56.287 0.100 0.000 0.868 325 K CB 1.161 33.686 32.500 0.042 0.000 1.457 325 K HN 0.569 nan 8.250 nan 0.000 0.426 326 D N 1.013 121.392 120.400 -0.035 0.000 2.870 326 D HA -0.208 4.432 4.640 -0.001 0.000 0.228 326 D C -0.751 175.425 176.300 -0.207 0.000 1.147 326 D CA 1.100 55.020 54.000 -0.134 0.000 0.757 326 D CB -1.284 39.395 40.800 -0.202 0.000 1.091 326 D HN 0.157 nan 8.370 nan 0.000 0.429 327 F N 0.317 120.260 119.950 -0.011 0.000 2.425 327 F HA 0.665 5.192 4.527 -0.001 0.000 0.331 327 F C 0.640 176.465 175.800 0.042 0.000 1.085 327 F CA -0.825 57.185 58.000 0.017 0.000 1.028 327 F CB 1.636 40.649 39.000 0.022 0.000 1.177 327 F HN -0.047 nan 8.300 nan 0.000 0.487 328 I N 2.125 122.883 120.570 0.314 0.000 2.610 328 I HA 0.716 4.886 4.170 -0.001 0.000 0.289 328 I C -1.531 174.778 176.117 0.321 0.000 1.163 328 I CA -0.358 61.108 61.300 0.277 0.000 1.044 328 I CB 1.307 39.453 38.000 0.242 0.000 1.251 328 I HN 0.633 nan 8.210 nan 0.000 0.424 329 A N 6.438 129.414 122.820 0.260 0.000 2.340 329 A HA 0.818 5.138 4.320 -0.001 0.000 0.331 329 A C -1.661 176.086 177.584 0.272 0.000 1.140 329 A CA -0.368 51.807 52.037 0.230 0.000 0.801 329 A CB 1.204 20.279 19.000 0.125 0.000 1.234 329 A HN 0.593 nan 8.150 nan 0.000 0.469 330 F N 2.128 122.064 119.950 -0.022 0.000 2.612 330 F HA 0.507 5.034 4.527 -0.001 0.000 0.332 330 F C -0.613 175.081 175.800 -0.176 0.000 1.167 330 F CA -1.502 56.400 58.000 -0.163 0.000 0.970 330 F CB 0.984 39.642 39.000 -0.571 0.000 1.234 330 F HN 0.625 nan 8.300 nan 0.000 0.453 331 C N 2.903 122.012 119.300 -0.319 0.000 2.364 331 C HA 0.403 4.863 4.460 -0.001 0.000 0.356 331 C C 1.796 176.063 174.990 -1.205 0.000 1.201 331 C CA 0.013 58.673 59.018 -0.596 0.000 2.227 331 C CB 1.420 28.961 27.740 -0.332 0.000 2.387 331 C HN 0.885 nan 8.230 nan 0.000 0.546 332 S N 0.894 115.787 115.700 -1.345 0.000 2.474 332 S HA 0.008 4.478 4.470 -0.001 0.000 0.235 332 S C 0.555 174.615 174.600 -0.900 0.000 0.997 332 S CA 0.701 57.925 58.200 -1.627 0.000 0.949 332 S CB -0.389 62.216 63.200 -0.992 0.000 0.766 332 S HN 0.994 nan 8.310 nan 0.000 0.517 333 S N 0.259 115.593 115.700 -0.610 0.000 2.688 333 S HA 0.602 5.072 4.470 -0.001 0.000 0.275 333 S C -0.517 173.917 174.600 -0.278 0.000 1.175 333 S CA -0.652 57.310 58.200 -0.397 0.000 0.818 333 S CB 0.870 63.881 63.200 -0.316 0.000 1.157 333 S HN 0.389 nan 8.310 nan 0.000 0.482 334 T N -0.455 113.986 114.554 -0.189 0.000 2.882 334 T HA 0.617 4.966 4.350 -0.001 0.000 0.287 334 T C -2.909 171.719 174.700 -0.121 0.000 1.014 334 T CA -1.595 60.429 62.100 -0.127 0.000 1.049 334 T CB -0.234 68.585 68.868 -0.082 0.000 1.001 334 T HN 0.418 nan 8.240 nan 0.000 0.525 335 P HA 0.153 nan 4.420 nan 0.000 0.265 335 P C 0.213 177.465 177.300 -0.080 0.000 1.187 335 P CA 0.589 63.637 63.100 -0.087 0.000 0.766 335 P CB 0.130 31.791 31.700 -0.065 0.000 0.820 336 D N -0.675 119.674 120.400 -0.084 0.000 2.384 336 D HA -0.146 4.494 4.640 -0.001 0.000 0.170 336 D C -0.317 175.927 176.300 -0.093 0.000 1.010 336 D CA 1.231 55.185 54.000 -0.077 0.000 1.035 336 D CB -1.599 39.167 40.800 -0.057 0.000 1.093 336 D HN 0.527 nan 8.370 nan 0.000 0.476 337 N N -0.082 118.550 118.700 -0.113 0.000 2.384 337 N HA 0.495 5.235 4.740 -0.001 0.000 0.301 337 N C 0.008 175.401 175.510 -0.194 0.000 1.133 337 N CA -0.706 52.266 53.050 -0.129 0.000 0.853 337 N CB 2.500 40.926 38.487 -0.102 0.000 1.241 337 N HN -0.004 nan 8.380 nan 0.000 0.502 338 V N -0.811 118.958 119.914 -0.242 0.000 3.051 338 V HA 0.470 4.590 4.120 -0.001 0.000 0.306 338 V C 0.042 175.861 176.094 -0.458 0.000 1.083 338 V CA -0.130 61.925 62.300 -0.407 0.000 1.104 338 V CB 1.180 32.626 31.823 -0.628 0.000 1.027 338 V HN 0.547 nan 8.190 nan 0.000 0.483 339 S N 2.078 117.472 115.700 -0.510 0.000 2.513 339 S HA 0.655 5.125 4.470 -0.001 0.000 0.299 339 S C -1.141 173.194 174.600 -0.443 0.000 1.087 339 S CA -0.398 57.561 58.200 -0.401 0.000 1.012 339 S CB 1.332 64.358 63.200 -0.289 0.000 1.044 339 S HN 0.790 nan 8.310 nan 0.000 0.485 340 W N 1.849 123.139 121.300 -0.017 0.000 2.512 340 W HA 0.685 5.345 4.660 -0.001 0.000 0.335 340 W C 0.486 177.041 176.519 0.059 0.000 1.088 340 W CA -0.746 56.615 57.345 0.027 0.000 1.236 340 W CB 0.829 30.322 29.460 0.056 0.000 1.307 340 W HN 0.395 nan 8.180 nan 0.000 0.567 341 R N 2.548 123.237 120.500 0.315 0.000 2.515 341 R HA 0.171 4.511 4.340 -0.001 0.000 0.291 341 R C -1.055 175.377 176.300 0.220 0.000 1.046 341 R CA -0.719 55.514 56.100 0.222 0.000 0.914 341 R CB 1.036 31.412 30.300 0.126 0.000 1.191 341 R HN 0.611 nan 8.270 nan 0.000 0.435 342 H N 6.293 125.443 119.070 0.133 0.000 2.722 342 H HA 0.150 4.706 4.556 -0.001 0.000 0.328 342 H C -1.591 173.780 175.328 0.071 0.000 1.067 342 H CA -1.541 54.563 56.048 0.094 0.000 1.447 342 H CB 1.878 31.682 29.762 0.070 0.000 1.469 342 H HN 0.487 nan 8.280 nan 0.000 0.544 343 P HA -0.150 nan 4.420 nan 0.000 0.217 343 P C 1.042 178.444 177.300 0.168 0.000 1.148 343 P CA 1.855 64.994 63.100 0.065 0.000 0.828 343 P CB 0.310 31.990 31.700 -0.033 0.000 0.783 344 T N -6.213 108.556 114.554 0.358 0.000 2.978 344 T HA 0.202 4.552 4.350 -0.001 0.000 0.248 344 T C 1.670 176.446 174.700 0.127 0.000 1.018 344 T CA -0.009 62.217 62.100 0.210 0.000 1.026 344 T CB -0.377 68.596 68.868 0.173 0.000 1.032 344 T HN -0.173 nan 8.240 nan 0.000 0.485 345 M N 1.471 121.137 119.600 0.109 0.000 2.509 345 M HA 0.358 4.838 4.480 -0.001 0.000 0.250 345 M C 1.475 177.798 176.300 0.039 0.000 1.132 345 M CA 0.789 56.049 55.300 -0.067 0.000 1.080 345 M CB -0.808 31.570 32.600 -0.369 0.000 1.408 345 M HN 0.652 nan 8.290 nan 0.000 0.484 346 G N 0.286 109.162 108.800 0.127 0.000 2.660 346 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.247 346 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.247 346 G C -0.647 174.344 174.900 0.151 0.000 1.328 346 G CA -0.657 44.513 45.100 0.117 0.000 0.884 346 G HN 0.285 nan 8.290 nan 0.000 0.531 347 S N -0.239 115.542 115.700 0.135 0.000 2.533 347 S HA 0.303 4.773 4.470 -0.001 0.000 0.282 347 S C 1.839 176.557 174.600 0.195 0.000 1.304 347 S CA -0.098 58.203 58.200 0.169 0.000 1.063 347 S CB 1.551 64.841 63.200 0.150 0.000 0.881 347 S HN 1.205 nan 8.310 nan 0.000 0.493 348 V N 3.375 123.449 119.914 0.267 0.000 2.295 348 V HA -0.193 3.926 4.120 -0.001 0.000 0.246 348 V C 1.783 178.117 176.094 0.400 0.000 1.049 348 V CA 1.937 64.427 62.300 0.317 0.000 1.024 348 V CB -0.928 31.146 31.823 0.419 0.000 0.648 348 V HN 0.905 nan 8.190 nan 0.000 0.447 349 F N 0.650 120.746 119.950 0.244 0.000 2.095 349 F HA -0.192 4.335 4.527 -0.001 0.000 0.298 349 F C 2.203 178.061 175.800 0.097 0.000 1.104 349 F CA 1.600 59.689 58.000 0.147 0.000 1.232 349 F CB -0.261 38.654 39.000 -0.140 0.000 0.987 349 F HN 0.005 nan 8.300 nan 0.000 0.475 350 I N 0.933 121.457 120.570 -0.077 0.000 2.179 350 I HA -0.202 3.967 4.170 -0.001 0.000 0.242 350 I C 2.846 178.905 176.117 -0.097 0.000 1.088 350 I CA 1.593 62.788 61.300 -0.175 0.000 1.357 350 I CB -2.269 35.730 38.000 -0.003 0.000 1.051 350 I HN 0.324 nan 8.210 nan 0.000 0.409 351 G N 0.397 109.201 108.800 0.006 0.000 2.440 351 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.218 351 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.218 351 G C 1.904 176.826 174.900 0.037 0.000 1.154 351 G CA 0.870 45.984 45.100 0.024 0.000 0.767 351 G HN 0.223 nan 8.290 nan 0.000 0.552 352 R N -0.236 120.303 120.500 0.065 0.000 2.092 352 R HA 0.068 4.407 4.340 -0.001 0.000 0.231 352 R C 2.412 178.814 176.300 0.170 0.000 1.119 352 R CA 0.991 57.169 56.100 0.130 0.000 0.970 352 R CB -0.715 29.663 30.300 0.129 0.000 0.864 352 R HN 0.369 nan 8.270 nan 0.000 0.440 353 L N 0.098 121.299 121.223 -0.038 0.000 2.017 353 L HA -0.044 4.296 4.340 -0.001 0.000 0.208 353 L C 1.890 178.812 176.870 0.087 0.000 1.073 353 L CA 1.704 56.522 54.840 -0.037 0.000 0.745 353 L CB -0.352 41.490 42.059 -0.361 0.000 0.894 353 L HN 0.246 nan 8.230 nan 0.000 0.432 354 I N -0.356 120.234 120.570 0.033 0.000 2.163 354 I HA -0.313 3.857 4.170 -0.001 0.000 0.243 354 I C 2.420 178.579 176.117 0.069 0.000 1.085 354 I CA 1.661 62.989 61.300 0.047 0.000 1.347 354 I CB -0.413 37.598 38.000 0.018 0.000 1.044 354 I HN 0.345 nan 8.210 nan 0.000 0.408 355 E N -0.252 119.995 120.200 0.079 0.000 2.085 355 E HA -0.263 4.087 4.350 -0.001 0.000 0.194 355 E C 2.140 178.754 176.600 0.024 0.000 0.994 355 E CA 1.551 57.970 56.400 0.031 0.000 0.801 355 E CB -0.205 29.505 29.700 0.016 0.000 0.743 355 E HN 0.587 nan 8.360 nan 0.000 0.453 356 H N -0.492 118.647 119.070 0.117 0.000 2.389 356 H HA -0.011 4.545 4.556 -0.001 0.000 0.299 356 H C 1.986 177.443 175.328 0.216 0.000 1.081 356 H CA 1.121 57.323 56.048 0.257 0.000 1.345 356 H CB 0.115 30.060 29.762 0.305 0.000 1.393 356 H HN 0.065 nan 8.280 nan 0.000 0.520 357 M N 0.296 120.045 119.600 0.247 0.000 2.117 357 M HA -0.169 4.310 4.480 -0.001 0.000 0.262 357 M C 1.970 178.303 176.300 0.054 0.000 1.065 357 M CA 1.534 56.920 55.300 0.143 0.000 1.114 357 M CB -0.790 31.881 32.600 0.118 0.000 1.361 357 M HN 0.403 nan 8.290 nan 0.000 0.408 358 Q N -0.479 119.332 119.800 0.017 0.000 2.124 358 Q HA -0.231 4.108 4.340 -0.001 0.000 0.202 358 Q C 1.983 177.919 176.000 -0.107 0.000 0.977 358 Q CA 1.724 57.504 55.803 -0.039 0.000 0.850 358 Q CB -0.089 28.622 28.738 -0.045 0.000 0.901 358 Q HN 0.453 nan 8.270 nan 0.000 0.429 359 E N -0.472 119.608 120.200 -0.199 0.000 2.086 359 E HA -0.123 4.227 4.350 -0.001 0.000 0.190 359 E C 0.716 177.033 176.600 -0.472 0.000 0.975 359 E CA 1.106 57.236 56.400 -0.451 0.000 0.813 359 E CB 0.144 29.362 29.700 -0.803 0.000 0.768 359 E HN 0.372 nan 8.360 nan 0.000 0.457 360 Y N -1.016 119.276 120.300 -0.015 0.000 2.445 360 Y HA 0.488 5.038 4.550 -0.001 0.000 0.247 360 Y C 1.726 177.599 175.900 -0.044 0.000 1.129 360 Y CA 0.191 58.282 58.100 -0.016 0.000 1.251 360 Y CB 0.032 38.498 38.460 0.010 0.000 1.176 360 Y HN 0.137 nan 8.280 nan 0.000 0.522 361 A N 0.111 122.964 122.820 0.054 0.000 1.978 361 A HA -0.249 4.071 4.320 -0.001 0.000 0.220 361 A C 2.215 179.781 177.584 -0.029 0.000 1.170 361 A CA 1.905 53.923 52.037 -0.031 0.000 0.636 361 A CB -1.409 17.563 19.000 -0.046 0.000 0.810 361 A HN 0.691 nan 8.150 nan 0.000 0.448 362 C N -1.038 118.267 119.300 0.007 0.000 2.435 362 C HA 0.056 4.516 4.460 -0.001 0.000 0.279 362 C C 2.652 177.675 174.990 0.055 0.000 1.321 362 C CA 1.157 60.193 59.018 0.030 0.000 1.752 362 C CB -1.192 26.562 27.740 0.023 0.000 1.959 362 C HN 0.698 nan 8.230 nan 0.000 0.500 363 S N -1.733 114.018 115.700 0.086 0.000 2.554 363 S HA 0.311 4.780 4.470 -0.001 0.000 0.227 363 S C 0.308 175.025 174.600 0.195 0.000 1.050 363 S CA 0.018 58.291 58.200 0.123 0.000 0.927 363 S CB -0.490 62.783 63.200 0.120 0.000 0.859 363 S HN 0.665 nan 8.310 nan 0.000 0.494 364 C N 3.218 122.588 119.300 0.116 0.000 2.561 364 C HA 0.720 5.179 4.460 -0.001 0.000 0.319 364 C C -0.077 174.674 174.990 -0.399 0.000 1.198 364 C CA -1.321 57.672 59.018 -0.040 0.000 1.665 364 C CB 1.124 28.819 27.740 -0.075 0.000 2.258 364 C HN 0.736 nan 8.230 nan 0.000 0.493 365 D N 0.430 120.337 120.400 -0.822 0.000 2.357 365 D HA 0.237 4.877 4.640 -0.001 0.000 0.242 365 D C 1.178 177.085 176.300 -0.655 0.000 1.153 365 D CA -0.524 52.845 54.000 -1.053 0.000 0.918 365 D CB 0.817 40.942 40.800 -1.125 0.000 1.181 365 D HN 0.393 nan 8.370 nan 0.000 0.435 366 V N 0.412 119.920 119.914 -0.676 0.000 2.392 366 V HA -0.271 3.849 4.120 -0.001 0.000 0.249 366 V C 1.729 177.218 176.094 -1.009 0.000 1.059 366 V CA 1.802 63.612 62.300 -0.816 0.000 1.051 366 V CB -0.727 30.653 31.823 -0.738 0.000 0.658 366 V HN 0.639 nan 8.190 nan 0.000 0.455 367 E N -0.010 119.810 120.200 -0.634 0.000 2.058 367 E HA -0.295 4.054 4.350 -0.001 0.000 0.194 367 E C 2.192 178.590 176.600 -0.338 0.000 0.997 367 E CA 1.858 57.997 56.400 -0.436 0.000 0.801 367 E CB -0.105 29.450 29.700 -0.242 0.000 0.746 367 E HN 0.866 nan 8.360 nan 0.000 0.450 368 E N 0.983 120.990 120.200 -0.322 0.000 2.106 368 E HA -0.148 4.202 4.350 -0.001 0.000 0.192 368 E C 1.966 178.435 176.600 -0.218 0.000 0.984 368 E CA 0.875 57.132 56.400 -0.237 0.000 0.806 368 E CB -0.178 29.385 29.700 -0.228 0.000 0.750 368 E HN 0.217 nan 8.360 nan 0.000 0.458 369 I N 0.024 120.439 120.570 -0.259 0.000 2.226 369 I HA -0.228 3.941 4.170 -0.001 0.000 0.245 369 I C 1.737 177.883 176.117 0.048 0.000 1.100 369 I CA 0.714 61.950 61.300 -0.107 0.000 1.374 369 I CB -0.351 37.602 38.000 -0.078 0.000 1.057 369 I HN 0.132 nan 8.210 nan 0.000 0.413 370 F N 0.960 120.746 119.950 -0.274 0.000 2.134 370 F HA -0.159 4.368 4.527 -0.001 0.000 0.299 370 F C 2.664 178.296 175.800 -0.281 0.000 1.097 370 F CA 1.178 58.850 58.000 -0.547 0.000 1.264 370 F CB -1.224 37.102 39.000 -1.124 0.000 1.001 370 F HN 0.056 nan 8.300 nan 0.000 0.479 371 R N 0.949 121.446 120.500 -0.006 0.000 2.091 371 R HA -0.178 4.162 4.340 -0.001 0.000 0.238 371 R C 2.145 178.494 176.300 0.083 0.000 1.136 371 R CA 1.576 57.697 56.100 0.035 0.000 0.959 371 R CB -0.154 30.132 30.300 -0.024 0.000 0.856 371 R HN 0.218 nan 8.270 nan 0.000 0.437 372 K N -0.183 120.224 120.400 0.011 0.000 2.057 372 K HA -0.097 4.223 4.320 -0.001 0.000 0.207 372 K C 2.046 178.658 176.600 0.019 0.000 1.049 372 K CA 1.543 57.848 56.287 0.029 0.000 0.931 372 K CB -0.069 32.383 32.500 -0.079 0.000 0.714 372 K HN 0.045 nan 8.250 nan 0.000 0.440 373 V N 1.446 121.286 119.914 -0.123 0.000 2.287 373 V HA -0.278 3.841 4.120 -0.001 0.000 0.248 373 V C 2.304 178.582 176.094 0.306 0.000 1.053 373 V CA 1.692 63.909 62.300 -0.140 0.000 1.027 373 V CB -0.513 31.443 31.823 0.222 0.000 0.646 373 V HN 0.302 nan 8.190 nan 0.000 0.447 374 R N -1.081 119.652 120.500 0.388 0.000 2.083 374 R HA -0.209 4.131 4.340 -0.001 0.000 0.237 374 R C 2.270 178.774 176.300 0.341 0.000 1.137 374 R CA 2.212 58.544 56.100 0.387 0.000 0.951 374 R CB -0.565 29.916 30.300 0.302 0.000 0.851 374 R HN 0.556 nan 8.270 nan 0.000 0.434 375 F N 1.493 121.531 119.950 0.146 0.000 2.171 375 F HA -0.238 4.288 4.527 -0.001 0.000 0.300 375 F C 2.542 178.408 175.800 0.111 0.000 1.090 375 F CA 1.756 59.822 58.000 0.109 0.000 1.293 375 F CB -0.169 38.872 39.000 0.068 0.000 1.013 375 F HN 0.025 nan 8.300 nan 0.000 0.486 376 S N -0.799 114.996 115.700 0.158 0.000 2.474 376 S HA -0.184 4.285 4.470 -0.001 0.000 0.235 376 S C 1.565 176.051 174.600 -0.189 0.000 0.997 376 S CA 0.855 59.050 58.200 -0.010 0.000 0.949 376 S CB -1.134 62.104 63.200 0.064 0.000 0.766 376 S HN 0.352 nan 8.310 nan 0.000 0.517 377 F N 1.572 121.521 119.950 -0.001 0.000 2.727 377 F HA 0.396 4.922 4.527 -0.001 0.000 0.302 377 F C 2.121 177.889 175.800 -0.052 0.000 1.097 377 F CA -0.242 57.758 58.000 0.000 0.000 1.330 377 F CB -0.123 38.905 39.000 0.048 0.000 1.084 377 F HN 0.259 nan 8.300 nan 0.000 0.578 378 E N 0.254 120.449 120.200 -0.008 0.000 2.070 378 E HA -0.187 4.163 4.350 -0.001 0.000 0.197 378 E C 0.641 177.208 176.600 -0.054 0.000 1.004 378 E CA 0.983 57.336 56.400 -0.079 0.000 0.805 378 E CB 0.076 29.594 29.700 -0.302 0.000 0.744 378 E HN 0.137 nan 8.360 nan 0.000 0.451 379 Q N 1.845 121.593 119.800 -0.087 0.000 2.344 379 Q HA 0.207 4.547 4.340 -0.001 0.000 0.253 379 Q C -2.213 173.780 176.000 -0.012 0.000 1.050 379 Q CA -1.611 54.160 55.803 -0.054 0.000 0.912 379 Q CB 0.948 29.641 28.738 -0.074 0.000 1.258 379 Q HN 0.208 nan 8.270 nan 0.000 0.443 380 P HA 0.103 nan 4.420 nan 0.000 0.280 380 P C -0.631 176.667 177.300 -0.002 0.000 1.244 380 P CA -0.301 62.814 63.100 0.026 0.000 0.784 380 P CB 0.860 32.579 31.700 0.032 0.000 0.913 381 D N 0.349 120.740 120.400 -0.015 0.000 2.538 381 D HA 0.338 4.977 4.640 -0.001 0.000 0.262 381 D C 1.625 177.881 176.300 -0.074 0.000 1.186 381 D CA -0.764 53.206 54.000 -0.050 0.000 1.090 381 D CB -0.426 40.331 40.800 -0.070 0.000 1.187 381 D HN 0.215 nan 8.370 nan 0.000 0.614 382 G N -1.490 107.238 108.800 -0.120 0.000 2.471 382 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.219 382 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.219 382 G C 0.529 175.262 174.900 -0.279 0.000 1.125 382 G CA 0.124 45.131 45.100 -0.154 0.000 0.775 382 G HN 0.249 nan 8.290 nan 0.000 0.548 383 R N 0.429 120.675 120.500 -0.423 0.000 2.494 383 R HA 0.531 4.870 4.340 -0.001 0.000 0.284 383 R C -0.429 175.675 176.300 -0.327 0.000 1.525 383 R CA -0.376 55.189 56.100 -0.891 0.000 1.460 383 R CB 1.429 30.730 30.300 -1.664 0.000 1.134 383 R HN 0.181 nan 8.270 nan 0.000 0.592 384 A N 2.458 125.331 122.820 0.090 0.000 2.304 384 A HA 0.483 4.802 4.320 -0.001 0.000 0.301 384 A C -0.289 177.482 177.584 0.312 0.000 1.132 384 A CA -0.385 51.769 52.037 0.195 0.000 0.819 384 A CB 0.757 19.832 19.000 0.126 0.000 1.094 384 A HN 0.653 nan 8.150 nan 0.000 0.492 385 Q N 0.435 120.347 119.800 0.187 0.000 2.472 385 Q HA 0.645 4.984 4.340 -0.001 0.000 0.281 385 Q C -1.695 174.196 176.000 -0.182 0.000 0.997 385 Q CA -0.911 54.880 55.803 -0.019 0.000 0.828 385 Q CB 1.517 30.199 28.738 -0.094 0.000 1.443 385 Q HN 0.558 nan 8.270 nan 0.000 0.390 386 M N 2.205 121.677 119.600 -0.214 0.000 1.999 386 M HA 0.471 4.950 4.480 -0.001 0.000 0.299 386 M C -2.767 173.377 176.300 -0.261 0.000 0.900 386 M CA -2.070 53.121 55.300 -0.182 0.000 0.904 386 M CB 1.453 34.023 32.600 -0.050 0.000 1.477 386 M HN 0.388 nan 8.290 nan 0.000 0.403 387 P HA 0.146 nan 4.420 nan 0.000 0.265 387 P C -0.980 176.279 177.300 -0.068 0.000 1.187 387 P CA 0.298 63.135 63.100 -0.437 0.000 0.766 387 P CB 0.451 31.890 31.700 -0.435 0.000 0.820 388 T N 2.133 116.634 114.554 -0.088 0.000 2.848 388 T HA 0.342 4.692 4.350 -0.001 0.000 0.285 388 T C -0.265 174.593 174.700 0.264 0.000 0.995 388 T CA -0.472 61.681 62.100 0.088 0.000 0.970 388 T CB 0.795 69.646 68.868 -0.029 0.000 0.976 388 T HN 0.132 nan 8.240 nan 0.000 0.441 389 T N 4.488 119.205 114.554 0.272 0.000 2.817 389 T HA 0.360 4.710 4.350 -0.001 0.000 0.293 389 T C -0.098 174.680 174.700 0.129 0.000 0.964 389 T CA -0.570 61.665 62.100 0.225 0.000 1.085 389 T CB 0.527 69.466 68.868 0.119 0.000 0.921 389 T HN 0.461 nan 8.240 nan 0.000 0.502 390 E N 1.920 122.193 120.200 0.122 0.000 2.288 390 E HA 0.377 4.726 4.350 -0.001 0.000 0.268 390 E C -0.201 176.436 176.600 0.062 0.000 0.885 390 E CA -1.048 55.391 56.400 0.065 0.000 0.767 390 E CB 1.898 31.617 29.700 0.031 0.000 1.220 390 E HN 0.576 nan 8.360 nan 0.000 0.427 391 R N 0.483 121.000 120.500 0.029 0.000 3.188 391 R HA -0.162 4.177 4.340 -0.001 0.000 0.247 391 R C -1.039 175.295 176.300 0.056 0.000 0.918 391 R CA 0.016 56.123 56.100 0.012 0.000 0.629 391 R CB -1.448 28.827 30.300 -0.042 0.000 1.087 391 R HN 0.239 nan 8.270 nan 0.000 0.462 392 V N 1.637 121.589 119.914 0.064 0.000 2.432 392 V HA 0.197 4.316 4.120 -0.001 0.000 0.271 392 V C 1.326 177.460 176.094 0.067 0.000 1.046 392 V CA 0.595 62.945 62.300 0.084 0.000 0.945 392 V CB 1.504 33.365 31.823 0.064 0.000 0.992 392 V HN 0.537 nan 8.190 nan 0.000 0.471 393 T N 1.764 116.377 114.554 0.098 0.000 3.288 393 T HA 0.392 4.741 4.350 -0.001 0.000 0.293 393 T C 0.048 174.765 174.700 0.028 0.000 1.008 393 T CA -0.329 61.806 62.100 0.058 0.000 0.929 393 T CB -0.322 68.598 68.868 0.087 0.000 1.152 393 T HN 0.296 nan 8.240 nan 0.000 0.517 394 L N 3.095 124.334 121.223 0.027 0.000 2.477 394 L HA 0.219 4.558 4.340 -0.001 0.000 0.272 394 L C 1.913 178.776 176.870 -0.011 0.000 1.157 394 L CA -0.080 54.758 54.840 -0.005 0.000 0.889 394 L CB 0.453 42.512 42.059 -0.000 0.000 1.158 394 L HN 0.444 nan 8.230 nan 0.000 0.473 395 T N -0.161 114.382 114.554 -0.018 0.000 3.057 395 T HA 0.164 4.513 4.350 -0.001 0.000 0.254 395 T C 0.898 175.600 174.700 0.003 0.000 1.094 395 T CA 0.017 62.110 62.100 -0.012 0.000 1.088 395 T CB 0.273 69.131 68.868 -0.016 0.000 0.934 395 T HN 0.508 nan 8.240 nan 0.000 0.497 396 R N -0.758 119.747 120.500 0.009 0.000 2.930 396 R HA 0.658 4.998 4.340 -0.001 0.000 0.257 396 R C -0.970 175.354 176.300 0.040 0.000 1.107 396 R CA -0.977 55.145 56.100 0.036 0.000 0.999 396 R CB 1.183 31.515 30.300 0.053 0.000 1.209 396 R HN 0.108 nan 8.270 nan 0.000 0.486 397 C N 1.688 121.030 119.300 0.070 0.000 2.585 397 C HA 0.235 4.695 4.460 -0.001 0.000 0.406 397 C C -0.205 174.847 174.990 0.104 0.000 1.312 397 C CA -0.334 58.697 59.018 0.023 0.000 1.924 397 C CB -0.856 26.920 27.740 0.061 0.000 2.578 397 C HN 0.487 nan 8.230 nan 0.000 0.580 398 F N 4.863 124.684 119.950 -0.214 0.000 2.335 398 F HA 0.450 4.977 4.527 -0.001 0.000 0.365 398 F C -0.596 175.006 175.800 -0.329 0.000 1.122 398 F CA -1.415 56.482 58.000 -0.172 0.000 1.151 398 F CB -0.379 38.529 39.000 -0.152 0.000 1.282 398 F HN 0.582 nan 8.300 nan 0.000 0.513 399 Y N 5.846 126.006 120.300 -0.233 0.000 2.320 399 Y HA 0.217 4.766 4.550 -0.001 0.000 0.334 399 Y C 0.882 176.361 175.900 -0.700 0.000 1.055 399 Y CA -0.738 56.961 58.100 -0.670 0.000 1.143 399 Y CB 1.293 39.096 38.460 -1.095 0.000 1.193 399 Y HN 0.382 nan 8.280 nan 0.000 0.477 400 L N 2.961 123.853 121.223 -0.552 0.000 2.313 400 L HA -0.016 4.324 4.340 -0.001 0.000 0.214 400 L C 0.387 177.271 176.870 0.023 0.000 1.119 400 L CA 0.726 55.381 54.840 -0.308 0.000 0.809 400 L CB -1.227 40.659 42.059 -0.288 0.000 0.933 400 L HN 0.741 nan 8.230 nan 0.000 0.449 401 F N 0.143 120.137 119.950 0.074 0.000 2.829 401 F HA -0.191 4.336 4.527 -0.001 0.000 0.237 401 F C -1.535 174.327 175.800 0.103 0.000 1.017 401 F CA -0.821 57.251 58.000 0.120 0.000 0.882 401 F CB -1.993 37.095 39.000 0.146 0.000 0.795 401 F HN 0.183 nan 8.300 nan 0.000 0.848 402 P HA 0.239 nan 4.420 nan 0.000 0.264 402 P C 1.085 178.387 177.300 0.003 0.000 1.193 402 P CA 1.532 64.672 63.100 0.067 0.000 0.763 402 P CB 1.201 32.913 31.700 0.020 0.000 0.810 403 G N 1.840 110.604 108.800 -0.059 0.000 2.232 403 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.226 403 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.226 403 G C 0.004 174.686 174.900 -0.363 0.000 0.996 403 G CA -0.095 44.867 45.100 -0.229 0.000 0.626 403 G HN 0.691 nan 8.290 nan 0.000 0.509 404 H N 0.000 119.114 119.070 0.073 0.000 2.539 404 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 404 H CA 0.000 56.077 56.048 0.049 0.000 1.023 404 H CB 0.000 29.772 29.762 0.017 0.000 1.292 404 H HN 0.000 nan 8.280 nan 0.000 0.496