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 3euj_1_B DATA FIRST_RESID 354 DATA SEQUENCE DVQTQIVTAI QAELAHFRNT AQPINLGAVL QEQLARYPQS RHFDVARIIV DATA SEQUENCE DQAVKLGMAS QDHQAVYPVW QPIDDFSAAV QAHLIDQYDK 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 354 D HA 0.000 nan 4.640 nan 0.000 0.175 354 D C 0.000 176.291 176.300 -0.015 0.000 2.045 354 D CA 0.000 54.003 54.000 0.005 0.000 0.868 354 D CB 0.000 40.811 40.800 0.018 0.000 0.688 355 V N 2.332 122.237 119.914 -0.014 0.000 2.666 355 V HA 0.191 4.311 4.120 0.000 0.000 0.261 355 V C -0.511 175.575 176.094 -0.013 0.000 0.892 355 V CA -0.640 61.645 62.300 -0.026 0.000 0.937 355 V CB 0.914 32.718 31.823 -0.032 0.000 1.063 355 V HN 0.367 nan 8.190 nan 0.000 0.494 356 Q N 0.432 120.230 119.800 -0.003 0.000 2.286 356 Q HA 0.294 4.634 4.340 0.000 0.000 0.257 356 Q C 1.145 177.148 176.000 0.006 0.000 0.941 356 Q CA -0.173 55.635 55.803 0.008 0.000 0.912 356 Q CB 1.699 30.452 28.738 0.024 0.000 1.192 356 Q HN 0.534 nan 8.270 nan 0.000 0.410 357 T N 1.854 116.412 114.554 0.006 0.000 2.881 357 T HA -0.192 4.158 4.350 0.000 0.000 0.270 357 T C 1.400 176.109 174.700 0.014 0.000 1.068 357 T CA 1.356 63.460 62.100 0.006 0.000 1.131 357 T CB 0.059 68.930 68.868 0.006 0.000 0.871 357 T HN 0.553 nan 8.240 nan 0.000 0.479 358 Q N 0.647 120.460 119.800 0.021 0.000 1.975 358 Q HA -0.040 4.301 4.340 0.000 0.000 0.205 358 Q C 2.352 178.375 176.000 0.039 0.000 0.990 358 Q CA 1.471 57.291 55.803 0.029 0.000 0.845 358 Q CB -0.441 28.318 28.738 0.034 0.000 0.913 358 Q HN 0.465 nan 8.270 nan 0.000 0.420 359 I N 0.428 121.028 120.570 0.049 0.000 2.118 359 I HA -0.334 3.836 4.170 0.000 0.000 0.241 359 I C 2.319 178.459 176.117 0.038 0.000 1.070 359 I CA 1.176 62.516 61.300 0.067 0.000 1.327 359 I CB -0.580 37.457 38.000 0.062 0.000 1.034 359 I HN 0.081 nan 8.210 nan 0.000 0.405 360 V N 0.682 120.603 119.914 0.012 0.000 2.278 360 V HA -0.363 3.757 4.120 0.000 0.000 0.251 360 V C 2.485 178.588 176.094 0.015 0.000 1.062 360 V CA 2.745 65.045 62.300 -0.000 0.000 1.038 360 V CB -1.289 30.529 31.823 -0.009 0.000 0.646 360 V HN 0.522 nan 8.190 nan 0.000 0.447 361 T N 0.211 114.778 114.554 0.022 0.000 2.777 361 T HA -0.107 4.243 4.350 0.000 0.000 0.266 361 T C 2.078 176.801 174.700 0.039 0.000 1.040 361 T CA 1.483 63.599 62.100 0.027 0.000 1.141 361 T CB -0.495 68.388 68.868 0.025 0.000 0.868 361 T HN 0.591 nan 8.240 nan 0.000 0.444 362 A N 1.141 123.988 122.820 0.046 0.000 1.940 362 A HA -0.048 4.272 4.320 0.000 0.000 0.219 362 A C 2.295 179.920 177.584 0.069 0.000 1.176 362 A CA 1.235 53.307 52.037 0.059 0.000 0.631 362 A CB -0.790 18.255 19.000 0.074 0.000 0.814 362 A HN 0.526 nan 8.150 nan 0.000 0.446 363 I N -0.784 119.823 120.570 0.062 0.000 2.233 363 I HA -0.282 3.888 4.170 0.000 0.000 0.243 363 I C 2.703 178.855 176.117 0.058 0.000 1.093 363 I CA 1.393 62.727 61.300 0.057 0.000 1.380 363 I CB -0.521 37.491 38.000 0.021 0.000 1.067 363 I HN 0.431 nan 8.210 nan 0.000 0.413 364 Q N 0.696 120.524 119.800 0.047 0.000 2.248 364 Q HA -0.238 4.102 4.340 0.000 0.000 0.208 364 Q C 2.354 178.405 176.000 0.086 0.000 0.984 364 Q CA 1.719 57.555 55.803 0.055 0.000 0.875 364 Q CB -0.332 28.431 28.738 0.042 0.000 0.910 364 Q HN 0.591 nan 8.270 nan 0.000 0.433 365 A N 1.297 124.167 122.820 0.084 0.000 1.873 365 A HA -0.201 4.119 4.320 0.000 0.000 0.215 365 A C 1.971 179.643 177.584 0.146 0.000 1.186 365 A CA 1.230 53.326 52.037 0.098 0.000 0.616 365 A CB -0.247 18.796 19.000 0.070 0.000 0.823 365 A HN 0.210 nan 8.150 nan 0.000 0.442 366 E N -0.007 120.280 120.200 0.145 0.000 2.077 366 E HA -0.136 4.214 4.350 0.000 0.000 0.193 366 E C 2.110 178.931 176.600 0.368 0.000 0.989 366 E CA 1.059 57.584 56.400 0.209 0.000 0.800 366 E CB -0.384 29.415 29.700 0.165 0.000 0.746 366 E HN 0.655 nan 8.360 nan 0.000 0.452 367 L N 0.498 121.859 121.223 0.231 0.000 2.044 367 L HA -0.074 4.266 4.340 0.000 0.000 0.205 367 L C 2.572 179.622 176.870 0.301 0.000 1.075 367 L CA 0.950 55.903 54.840 0.187 0.000 0.747 367 L CB -0.493 41.588 42.059 0.037 0.000 0.903 367 L HN 0.046 nan 8.230 nan 0.000 0.435 368 A N -0.621 122.335 122.820 0.226 0.000 2.076 368 A HA -0.308 4.012 4.320 0.000 0.000 0.220 368 A C 2.028 179.744 177.584 0.220 0.000 1.160 368 A CA 1.884 54.038 52.037 0.195 0.000 0.653 368 A CB -0.881 18.198 19.000 0.131 0.000 0.801 368 A HN 0.576 nan 8.150 nan 0.000 0.455 369 H N -0.866 118.327 119.070 0.204 0.000 2.319 369 H HA -0.191 4.365 4.556 0.000 0.000 0.297 369 H C 1.470 176.851 175.328 0.089 0.000 1.097 369 H CA 2.432 58.548 56.048 0.114 0.000 1.285 369 H CB -0.454 29.357 29.762 0.080 0.000 1.368 369 H HN 0.452 nan 8.280 nan 0.000 0.495 370 F N 0.316 120.220 119.950 -0.076 0.000 2.234 370 F HA -0.035 4.492 4.527 0.000 0.000 0.299 370 F C 2.855 178.559 175.800 -0.161 0.000 1.087 370 F CA 1.083 59.016 58.000 -0.111 0.000 1.340 370 F CB -0.500 38.556 39.000 0.094 0.000 1.031 370 F HN 0.147 nan 8.300 nan 0.000 0.500 371 R N 1.181 121.764 120.500 0.138 0.000 2.081 371 R HA -0.150 4.190 4.340 0.000 0.000 0.235 371 R C 1.808 177.931 176.300 -0.295 0.000 1.131 371 R CA 1.357 57.383 56.100 -0.124 0.000 0.960 371 R CB -0.690 29.692 30.300 0.136 0.000 0.856 371 R HN 0.295 nan 8.270 nan 0.000 0.436 372 N N 0.137 118.731 118.700 -0.176 0.000 1.997 372 N HA -0.134 4.606 4.740 0.000 0.000 0.198 372 N C 1.330 176.697 175.510 -0.238 0.000 1.063 372 N CA 1.913 54.854 53.050 -0.183 0.000 0.860 372 N CB -1.168 37.222 38.487 -0.162 0.000 1.063 372 N HN 0.214 nan 8.380 nan 0.000 0.424 373 T N 0.677 115.059 114.554 -0.287 0.000 5.843 373 T HA 0.157 4.507 4.350 0.000 0.000 0.446 373 T C 1.404 175.960 174.700 -0.239 0.000 0.894 373 T CA 1.249 63.200 62.100 -0.248 0.000 0.875 373 T CB -0.198 68.498 68.868 -0.285 0.000 1.098 373 T HN 0.446 nan 8.240 nan 0.000 0.357 374 A N -0.969 121.740 122.820 -0.184 0.000 2.427 374 A HA 0.262 4.582 4.320 0.000 0.000 0.225 374 A C 0.715 178.263 177.584 -0.059 0.000 1.257 374 A CA -0.252 51.697 52.037 -0.147 0.000 0.985 374 A CB -0.069 18.881 19.000 -0.084 0.000 1.136 374 A HN 0.640 nan 8.150 nan 0.000 0.538 375 Q N 1.677 121.455 119.800 -0.037 0.000 2.256 375 Q HA 0.106 4.446 4.340 0.000 0.000 0.281 375 Q C -2.268 173.921 176.000 0.314 0.000 1.162 375 Q CA -1.157 54.710 55.803 0.106 0.000 0.943 375 Q CB 0.100 28.864 28.738 0.043 0.000 1.195 375 Q HN 0.335 nan 8.270 nan 0.000 0.403 376 P HA 0.003 nan 4.420 nan 0.000 0.274 376 P C -0.450 177.000 177.300 0.249 0.000 1.264 376 P CA 0.030 63.336 63.100 0.343 0.000 0.795 376 P CB 0.614 32.416 31.700 0.171 0.000 1.064 377 I N 1.140 121.738 120.570 0.047 0.000 2.339 377 I HA 0.247 4.417 4.170 0.000 0.000 0.290 377 I C 0.485 176.538 176.117 -0.106 0.000 0.994 377 I CA -0.385 60.842 61.300 -0.123 0.000 1.191 377 I CB 0.903 38.765 38.000 -0.229 0.000 1.343 377 I HN 0.190 nan 8.210 nan 0.000 0.458 378 N N 6.893 125.537 118.700 -0.094 0.000 3.234 378 N HA 0.176 4.916 4.740 0.000 0.000 0.272 378 N C 0.826 176.288 175.510 -0.081 0.000 1.254 378 N CA -0.374 52.644 53.050 -0.053 0.000 1.087 378 N CB 0.469 38.961 38.487 0.008 0.000 1.356 378 N HN 0.505 nan 8.380 nan 0.000 0.511 379 L N 0.709 121.866 121.223 -0.109 0.000 2.256 379 L HA -0.211 4.129 4.340 0.000 0.000 0.218 379 L C 2.239 179.072 176.870 -0.061 0.000 1.089 379 L CA 2.103 56.881 54.840 -0.103 0.000 0.777 379 L CB -0.871 41.127 42.059 -0.101 0.000 0.890 379 L HN 0.530 nan 8.230 nan 0.000 0.439 380 G N -1.646 107.130 108.800 -0.041 0.000 2.404 380 G HA2 -0.104 3.856 3.960 0.000 0.000 0.215 380 G HA3 -0.104 3.856 3.960 0.000 0.000 0.215 380 G C 1.689 176.592 174.900 0.005 0.000 1.174 380 G CA 0.747 45.842 45.100 -0.009 0.000 0.780 380 G HN 0.520 nan 8.290 nan 0.000 0.537 381 A N 0.147 122.972 122.820 0.009 0.000 1.873 381 A HA 0.121 4.441 4.320 0.000 0.000 0.215 381 A C 2.608 180.212 177.584 0.032 0.000 1.186 381 A CA 1.803 53.861 52.037 0.035 0.000 0.616 381 A CB -0.673 18.364 19.000 0.062 0.000 0.823 381 A HN 0.247 nan 8.150 nan 0.000 0.442 382 V N 0.233 120.140 119.914 -0.011 0.000 2.287 382 V HA -0.281 3.839 4.120 0.000 0.000 0.248 382 V C 2.580 178.664 176.094 -0.017 0.000 1.053 382 V CA 2.027 64.306 62.300 -0.035 0.000 1.027 382 V CB -0.900 30.820 31.823 -0.171 0.000 0.646 382 V HN 0.554 nan 8.190 nan 0.000 0.447 383 L N -0.289 120.914 121.223 -0.033 0.000 2.017 383 L HA -0.275 4.066 4.340 0.000 0.000 0.208 383 L C 2.755 179.615 176.870 -0.017 0.000 1.073 383 L CA 2.220 57.040 54.840 -0.033 0.000 0.745 383 L CB -0.654 41.386 42.059 -0.032 0.000 0.894 383 L HN 0.451 nan 8.230 nan 0.000 0.432 384 Q N 0.291 120.094 119.800 0.005 0.000 2.112 384 Q HA -0.315 4.025 4.340 0.000 0.000 0.206 384 Q C 2.064 178.084 176.000 0.034 0.000 0.987 384 Q CA 2.405 58.222 55.803 0.023 0.000 0.858 384 Q CB -0.086 28.674 28.738 0.037 0.000 0.905 384 Q HN 0.531 nan 8.270 nan 0.000 0.420 385 E N -0.915 119.313 120.200 0.046 0.000 2.051 385 E HA -0.199 4.151 4.350 0.000 0.000 0.189 385 E C 2.135 178.779 176.600 0.075 0.000 0.979 385 E CA 0.818 57.256 56.400 0.063 0.000 0.803 385 E CB 0.095 29.843 29.700 0.080 0.000 0.761 385 E HN 0.374 nan 8.360 nan 0.000 0.451 386 Q N 0.819 120.666 119.800 0.078 0.000 1.956 386 Q HA -0.190 4.150 4.340 0.000 0.000 0.208 386 Q C 2.511 178.626 176.000 0.191 0.000 0.998 386 Q CA 1.477 57.363 55.803 0.138 0.000 0.855 386 Q CB -0.798 27.986 28.738 0.078 0.000 0.928 386 Q HN 0.406 nan 8.270 nan 0.000 0.418 387 L N 0.431 121.673 121.223 0.032 0.000 2.351 387 L HA -0.178 4.162 4.340 0.000 0.000 0.220 387 L C 2.204 179.108 176.870 0.057 0.000 1.127 387 L CA 0.884 55.661 54.840 -0.105 0.000 0.786 387 L CB -0.707 41.058 42.059 -0.490 0.000 0.914 387 L HN 0.125 nan 8.230 nan 0.000 0.443 388 A N 0.051 122.929 122.820 0.096 0.000 2.119 388 A HA -0.072 4.248 4.320 0.000 0.000 0.216 388 A C 2.378 180.024 177.584 0.104 0.000 1.152 388 A CA 0.683 52.789 52.037 0.115 0.000 0.708 388 A CB -0.249 18.798 19.000 0.079 0.000 0.805 388 A HN 0.371 nan 8.150 nan 0.000 0.460 389 R N -1.695 118.861 120.500 0.094 0.000 2.127 389 R HA 0.078 4.418 4.340 0.000 0.000 0.217 389 R C -0.406 175.757 176.300 -0.227 0.000 1.074 389 R CA 0.521 56.546 56.100 -0.125 0.000 0.991 389 R CB -0.083 30.028 30.300 -0.315 0.000 0.895 389 R HN 0.569 nan 8.270 nan 0.000 0.450 390 Y N 0.456 120.813 120.300 0.095 0.000 2.457 390 Y HA 0.409 4.960 4.550 0.000 0.000 0.333 390 Y C -2.180 173.832 175.900 0.187 0.000 1.119 390 Y CA -3.884 54.288 58.100 0.119 0.000 1.143 390 Y CB 0.169 38.700 38.460 0.119 0.000 1.230 390 Y HN -0.199 nan 8.280 nan 0.000 0.469 391 P HA 0.088 nan 4.420 nan 0.000 0.277 391 P C 0.245 177.486 177.300 -0.098 0.000 1.240 391 P CA -0.501 62.646 63.100 0.078 0.000 0.798 391 P CB 0.722 32.440 31.700 0.031 0.000 0.979 392 Q N 1.488 121.012 119.800 -0.461 0.000 2.592 392 Q HA -0.240 4.100 4.340 0.000 0.000 0.219 392 Q C 1.732 177.542 176.000 -0.316 0.000 0.984 392 Q CA 1.357 56.651 55.803 -0.847 0.000 0.911 392 Q CB -0.485 27.896 28.738 -0.594 0.000 0.962 392 Q HN 0.380 nan 8.270 nan 0.000 0.532 393 S N 0.369 115.989 115.700 -0.133 0.000 2.380 393 S HA -0.219 4.251 4.470 0.000 0.000 0.229 393 S C 0.868 175.472 174.600 0.007 0.000 1.050 393 S CA 1.854 60.034 58.200 -0.032 0.000 1.100 393 S CB 0.017 63.233 63.200 0.026 0.000 0.984 393 S HN 0.643 nan 8.310 nan 0.000 0.434 394 R N -0.982 119.555 120.500 0.062 0.000 2.734 394 R HA 0.319 4.659 4.340 0.000 0.000 0.395 394 R C 0.625 177.013 176.300 0.146 0.000 1.096 394 R CA -0.261 55.889 56.100 0.083 0.000 1.071 394 R CB -0.015 30.308 30.300 0.039 0.000 1.348 394 R HN 0.287 nan 8.270 nan 0.000 0.600 395 H N 0.708 119.802 119.070 0.040 0.000 2.289 395 H HA -0.175 4.381 4.556 0.000 0.000 0.296 395 H C 1.441 176.822 175.328 0.088 0.000 1.091 395 H CA 1.864 57.939 56.048 0.045 0.000 1.274 395 H CB -0.152 29.648 29.762 0.063 0.000 1.364 395 H HN 0.294 nan 8.280 nan 0.000 0.490 396 F N 1.312 121.321 119.950 0.097 0.000 2.095 396 F HA -0.257 4.269 4.527 -0.000 0.000 0.298 396 F C 1.809 177.608 175.800 -0.002 0.000 1.104 396 F CA 1.390 59.411 58.000 0.034 0.000 1.232 396 F CB 0.165 39.178 39.000 0.022 0.000 0.987 396 F HN 0.150 nan 8.300 nan 0.000 0.475 397 D N 0.145 120.519 120.400 -0.044 0.000 2.084 397 D HA -0.177 4.463 4.640 0.000 0.000 0.194 397 D C 2.402 178.586 176.300 -0.193 0.000 0.990 397 D CA 1.692 55.585 54.000 -0.178 0.000 0.826 397 D CB -0.908 39.846 40.800 -0.076 0.000 0.971 397 D HN 0.199 nan 8.370 nan 0.000 0.453 398 V N 1.537 121.354 119.914 -0.163 0.000 2.255 398 V HA -0.266 3.854 4.120 0.000 0.000 0.247 398 V C 2.555 178.531 176.094 -0.198 0.000 1.051 398 V CA 1.942 64.096 62.300 -0.243 0.000 1.018 398 V CB -1.104 30.479 31.823 -0.399 0.000 0.641 398 V HN 0.229 nan 8.190 nan 0.000 0.445 399 A N 0.115 122.846 122.820 -0.147 0.000 1.873 399 A HA -0.311 4.009 4.320 0.000 0.000 0.218 399 A C 2.373 179.872 177.584 -0.141 0.000 1.193 399 A CA 2.420 54.391 52.037 -0.110 0.000 0.629 399 A CB -0.661 18.326 19.000 -0.022 0.000 0.826 399 A HN 0.517 nan 8.150 nan 0.000 0.447 400 R N -0.610 119.756 120.500 -0.225 0.000 2.119 400 R HA -0.176 4.164 4.340 0.000 0.000 0.246 400 R C 2.051 178.248 176.300 -0.172 0.000 1.146 400 R CA 1.891 57.842 56.100 -0.249 0.000 0.962 400 R CB -0.632 29.428 30.300 -0.400 0.000 0.863 400 R HN 0.672 nan 8.270 nan 0.000 0.442 401 I N 0.488 120.960 120.570 -0.164 0.000 2.142 401 I HA -0.278 3.892 4.170 0.000 0.000 0.240 401 I C 2.241 178.295 176.117 -0.104 0.000 1.078 401 I CA 1.391 62.616 61.300 -0.124 0.000 1.343 401 I CB -0.381 37.546 38.000 -0.122 0.000 1.046 401 I HN 0.123 nan 8.210 nan 0.000 0.405 402 I N 0.414 120.918 120.570 -0.111 0.000 2.423 402 I HA -0.222 3.948 4.170 0.000 0.000 0.254 402 I C 2.375 178.434 176.117 -0.096 0.000 1.151 402 I CA 1.006 62.249 61.300 -0.096 0.000 1.421 402 I CB -0.387 37.555 38.000 -0.097 0.000 1.079 402 I HN 0.097 nan 8.210 nan 0.000 0.431 403 V N 0.382 120.238 119.914 -0.097 0.000 2.535 403 V HA -0.216 3.904 4.120 0.000 0.000 0.246 403 V C 2.101 178.144 176.094 -0.085 0.000 1.045 403 V CA 1.952 64.198 62.300 -0.090 0.000 1.058 403 V CB -0.455 31.319 31.823 -0.081 0.000 0.689 403 V HN 0.366 nan 8.190 nan 0.000 0.461 404 D N -0.824 119.526 120.400 -0.083 0.000 2.162 404 D HA -0.125 4.515 4.640 0.000 0.000 0.203 404 D C 2.271 178.534 176.300 -0.062 0.000 0.967 404 D CA 0.817 54.775 54.000 -0.070 0.000 0.840 404 D CB 0.075 40.834 40.800 -0.068 0.000 0.972 404 D HN 0.209 nan 8.370 nan 0.000 0.482 405 Q N 0.085 119.848 119.800 -0.062 0.000 2.046 405 Q HA -0.042 4.298 4.340 0.000 0.000 0.200 405 Q C 2.215 178.183 176.000 -0.055 0.000 0.975 405 Q CA 1.358 57.132 55.803 -0.048 0.000 0.836 405 Q CB -0.632 28.081 28.738 -0.041 0.000 0.896 405 Q HN 0.352 nan 8.270 nan 0.000 0.428 406 A N 0.363 123.135 122.820 -0.079 0.000 1.908 406 A HA -0.144 4.176 4.320 0.000 0.000 0.218 406 A C 2.406 179.924 177.584 -0.110 0.000 1.181 406 A CA 1.666 53.640 52.037 -0.105 0.000 0.627 406 A CB -0.736 18.184 19.000 -0.133 0.000 0.818 406 A HN 0.223 nan 8.150 nan 0.000 0.445 407 V N 0.073 119.930 119.914 -0.094 0.000 2.490 407 V HA -0.274 3.846 4.120 0.000 0.000 0.250 407 V C 2.394 178.445 176.094 -0.072 0.000 1.061 407 V CA 2.306 64.554 62.300 -0.087 0.000 1.064 407 V CB -0.685 31.096 31.823 -0.070 0.000 0.670 407 V HN 0.575 nan 8.190 nan 0.000 0.461 408 K N 0.105 120.472 120.400 -0.054 0.000 2.026 408 K HA -0.096 4.224 4.320 0.000 0.000 0.208 408 K C 1.153 177.735 176.600 -0.030 0.000 1.048 408 K CA 1.026 57.294 56.287 -0.033 0.000 0.929 408 K CB -0.309 32.180 32.500 -0.018 0.000 0.713 408 K HN 0.265 nan 8.250 nan 0.000 0.439 409 L N 0.957 122.160 121.223 -0.034 0.000 2.994 409 L HA 0.095 4.435 4.340 0.000 0.000 0.256 409 L C 0.664 177.445 176.870 -0.148 0.000 1.315 409 L CA 0.551 55.385 54.840 -0.010 0.000 1.143 409 L CB -0.796 41.300 42.059 0.062 0.000 1.530 409 L HN 0.397 nan 8.230 nan 0.000 0.422 410 G N -0.811 107.910 108.800 -0.131 0.000 2.422 410 G HA2 0.024 3.984 3.960 0.000 0.000 0.607 410 G HA3 0.024 3.984 3.960 0.000 0.000 0.607 410 G C -0.656 174.134 174.900 -0.182 0.000 1.270 410 G CA -0.279 44.703 45.100 -0.195 0.000 0.992 410 G HN 0.258 nan 8.290 nan 0.000 0.499 411 M N -1.404 118.096 119.600 -0.166 0.000 2.812 411 M HA 0.913 5.393 4.480 0.000 0.000 0.285 411 M C -0.058 176.164 176.300 -0.129 0.000 1.216 411 M CA -0.641 54.598 55.300 -0.101 0.000 0.749 411 M CB 1.645 34.248 32.600 0.004 0.000 1.756 411 M HN 2.191 nan 8.290 nan 0.000 0.439 412 A N 0.890 123.656 122.820 -0.091 0.000 2.317 412 A HA 0.615 4.935 4.320 0.000 0.000 0.327 412 A C 0.631 178.030 177.584 -0.308 0.000 1.178 412 A CA -0.149 51.803 52.037 -0.141 0.000 0.817 412 A CB 0.974 19.943 19.000 -0.051 0.000 1.189 412 A HN 0.988 nan 8.150 nan 0.000 0.489 413 S N 1.755 117.273 115.700 -0.303 0.000 2.325 413 S HA -0.209 4.261 4.470 0.000 0.000 0.213 413 S C 1.634 175.941 174.600 -0.488 0.000 1.031 413 S CA 1.456 59.416 58.200 -0.400 0.000 0.984 413 S CB -0.831 62.245 63.200 -0.207 0.000 0.939 413 S HN 0.777 nan 8.310 nan 0.000 0.438 414 Q N 1.237 120.821 119.800 -0.360 0.000 2.576 414 Q HA -0.153 4.187 4.340 0.000 0.000 0.218 414 Q C 1.589 177.319 176.000 -0.450 0.000 0.983 414 Q CA 0.982 56.558 55.803 -0.378 0.000 0.920 414 Q CB -0.328 28.166 28.738 -0.406 0.000 0.973 414 Q HN 0.706 nan 8.270 nan 0.000 0.528 415 D N -0.228 119.962 120.400 -0.350 0.000 2.144 415 D HA -0.169 4.471 4.640 0.000 0.000 0.200 415 D C 0.297 176.697 176.300 0.168 0.000 0.978 415 D CA 0.994 55.036 54.000 0.070 0.000 0.833 415 D CB 0.056 40.955 40.800 0.166 0.000 0.961 415 D HN 0.601 nan 8.370 nan 0.000 0.470 416 H N -0.422 118.647 119.070 -0.001 0.000 2.610 416 H HA 0.206 4.762 4.556 0.000 0.000 0.302 416 H C 0.602 175.926 175.328 -0.007 0.000 1.063 416 H CA -0.295 55.755 56.048 0.003 0.000 1.159 416 H CB 0.507 30.267 29.762 -0.004 0.000 1.427 416 H HN -0.002 nan 8.280 nan 0.000 0.553 417 Q N 0.268 120.101 119.800 0.054 0.000 2.194 417 Q HA 0.284 4.624 4.340 0.000 0.000 0.214 417 Q C 0.944 176.966 176.000 0.037 0.000 0.838 417 Q CA 0.269 56.082 55.803 0.017 0.000 0.972 417 Q CB 1.111 29.819 28.738 -0.050 0.000 1.131 417 Q HN 0.545 nan 8.270 nan 0.000 0.498 418 A N 0.022 122.885 122.820 0.072 0.000 2.846 418 A HA -0.129 4.191 4.320 0.000 0.000 0.287 418 A C -0.203 177.436 177.584 0.093 0.000 1.469 418 A CA 0.554 52.640 52.037 0.082 0.000 0.757 418 A CB -2.019 17.014 19.000 0.056 0.000 1.033 418 A HN 0.071 nan 8.150 nan 0.000 0.516 419 V N 0.776 120.760 119.914 0.117 0.000 2.376 419 V HA 0.418 4.538 4.120 0.000 0.000 0.287 419 V C 0.140 176.404 176.094 0.283 0.000 1.015 419 V CA -0.586 61.796 62.300 0.136 0.000 0.834 419 V CB 1.314 33.147 31.823 0.017 0.000 1.001 419 V HN 0.677 nan 8.190 nan 0.000 0.428 420 Y N 9.046 129.410 120.300 0.108 0.000 2.632 420 Y HA 0.300 4.850 4.550 0.000 0.000 0.329 420 Y C -1.766 174.179 175.900 0.074 0.000 1.174 420 Y CA -1.956 56.183 58.100 0.066 0.000 1.469 420 Y CB 0.689 39.165 38.460 0.027 0.000 1.242 420 Y HN 0.464 nan 8.280 nan 0.000 0.540 421 P HA 0.166 nan 4.420 nan 0.000 0.279 421 P C -1.242 175.449 177.300 -1.015 0.000 1.239 421 P CA -0.299 62.355 63.100 -0.743 0.000 0.789 421 P CB 1.983 33.069 31.700 -1.024 0.000 0.933 422 V N 4.318 123.915 119.914 -0.529 0.000 2.435 422 V HA 0.233 4.353 4.120 0.000 0.000 0.290 422 V C -0.491 175.466 176.094 -0.228 0.000 1.030 422 V CA -0.849 61.244 62.300 -0.345 0.000 0.881 422 V CB 0.617 32.388 31.823 -0.086 0.000 0.983 422 V HN 0.506 nan 8.190 nan 0.000 0.445 423 W N 5.275 126.509 121.300 -0.111 0.000 2.712 423 W HA 0.138 4.798 4.660 -0.000 0.000 0.345 423 W C 0.754 177.255 176.519 -0.030 0.000 1.424 423 W CA 0.254 57.566 57.345 -0.055 0.000 1.375 423 W CB 0.138 29.592 29.460 -0.010 0.000 1.483 423 W HN 0.435 nan 8.180 nan 0.000 0.561 424 Q N 6.742 126.637 119.800 0.159 0.000 2.360 424 Q HA 0.226 4.566 4.340 0.000 0.000 0.254 424 Q C -2.003 174.080 176.000 0.138 0.000 0.975 424 Q CA -1.985 53.883 55.803 0.109 0.000 0.912 424 Q CB 1.143 29.904 28.738 0.039 0.000 1.212 424 Q HN 0.197 nan 8.270 nan 0.000 0.452 425 P HA 0.328 nan 4.420 nan 0.000 0.274 425 P C -0.351 177.001 177.300 0.087 0.000 1.246 425 P CA -0.119 63.046 63.100 0.109 0.000 0.795 425 P CB 1.445 33.195 31.700 0.083 0.000 1.006 426 I N -1.748 118.877 120.570 0.092 0.000 3.509 426 I HA 0.383 4.553 4.170 0.000 0.000 0.311 426 I C 0.019 176.204 176.117 0.113 0.000 1.178 426 I CA -0.873 60.478 61.300 0.086 0.000 0.963 426 I CB 1.093 39.139 38.000 0.076 0.000 1.352 426 I HN 0.343 nan 8.210 nan 0.000 0.482 427 D N 1.219 121.697 120.400 0.131 0.000 10.448 427 D HA -0.240 4.400 4.640 0.000 0.000 0.360 427 D C -0.729 175.653 176.300 0.137 0.000 3.024 427 D CA 1.060 55.188 54.000 0.214 0.000 2.424 427 D CB -0.052 40.944 40.800 0.327 0.000 1.149 427 D HN 0.867 nan 8.370 nan 0.000 1.024 428 D N -0.202 120.266 120.400 0.113 0.000 2.738 428 D HA 0.364 5.004 4.640 0.000 0.000 0.246 428 D C 0.051 175.925 176.300 -0.710 0.000 1.270 428 D CA 0.125 53.974 54.000 -0.251 0.000 0.833 428 D CB -0.176 40.435 40.800 -0.315 0.000 1.040 428 D HN 0.220 nan 8.370 nan 0.000 0.487 429 F N -1.276 118.693 119.950 0.032 0.000 2.589 429 F HA 0.357 4.884 4.527 -0.000 0.000 0.185 429 F C 1.491 177.298 175.800 0.012 0.000 1.459 429 F CA -0.778 57.235 58.000 0.022 0.000 1.115 429 F CB 0.154 39.170 39.000 0.027 0.000 1.969 429 F HN -0.233 nan 8.300 nan 0.000 0.171 430 S N 0.023 115.876 115.700 0.256 0.000 2.663 430 S HA 0.542 5.012 4.470 0.000 0.000 0.243 430 S C -0.043 174.602 174.600 0.074 0.000 1.009 430 S CA -0.225 58.040 58.200 0.107 0.000 0.988 430 S CB 0.214 63.452 63.200 0.063 0.000 0.896 430 S HN 0.488 nan 8.310 nan 0.000 0.502 431 A N 1.809 124.701 122.820 0.120 0.000 2.409 431 A HA 0.795 5.115 4.320 0.000 0.000 0.262 431 A C 0.253 177.907 177.584 0.117 0.000 1.113 431 A CA -0.182 51.922 52.037 0.110 0.000 0.790 431 A CB 0.230 19.312 19.000 0.136 0.000 1.046 431 A HN 0.521 nan 8.150 nan 0.000 0.496 432 A N 1.753 124.662 122.820 0.148 0.000 2.498 432 A HA 0.733 5.053 4.320 0.000 0.000 0.298 432 A C -0.992 176.853 177.584 0.435 0.000 1.075 432 A CA -0.479 51.725 52.037 0.280 0.000 0.714 432 A CB 1.664 20.832 19.000 0.279 0.000 1.299 432 A HN 1.600 nan 8.150 nan 0.000 0.407 433 V N 0.617 120.756 119.914 0.374 0.000 2.488 433 V HA 0.481 4.601 4.120 0.000 0.000 0.293 433 V C -0.305 175.686 176.094 -0.171 0.000 1.027 433 V CA -0.417 61.967 62.300 0.140 0.000 0.862 433 V CB 1.232 33.075 31.823 0.033 0.000 1.008 433 V HN 0.932 nan 8.190 nan 0.000 0.428 434 Q N 3.361 122.735 119.800 -0.711 0.000 2.503 434 Q HA 0.725 5.065 4.340 0.000 0.000 0.227 434 Q C -0.443 175.164 176.000 -0.656 0.000 1.109 434 Q CA -0.154 55.014 55.803 -1.058 0.000 0.922 434 Q CB 1.040 28.487 28.738 -2.151 0.000 1.249 434 Q HN 1.039 nan 8.270 nan 0.000 0.530 435 A N 3.464 126.014 122.820 -0.450 0.000 2.574 435 A HA 0.464 4.784 4.320 0.000 0.000 0.297 435 A C -1.576 175.859 177.584 -0.248 0.000 1.062 435 A CA -0.706 51.124 52.037 -0.346 0.000 0.686 435 A CB 0.958 19.826 19.000 -0.221 0.000 1.285 435 A HN 0.881 nan 8.150 nan 0.000 0.403 436 H N -0.341 118.618 119.070 -0.185 0.000 2.309 436 H HA 0.490 5.046 4.556 -0.000 0.000 0.341 436 H C -0.547 174.702 175.328 -0.132 0.000 1.677 436 H CA -0.377 55.579 56.048 -0.154 0.000 1.440 436 H CB 0.391 30.068 29.762 -0.141 0.000 1.693 436 H HN 0.430 nan 8.280 nan 0.000 0.608 437 L N 1.215 122.460 121.223 0.036 0.000 2.292 437 L HA 0.154 4.494 4.340 0.000 0.000 0.284 437 L C -0.238 176.593 176.870 -0.065 0.000 1.065 437 L CA 0.371 55.193 54.840 -0.029 0.000 0.806 437 L CB 0.791 42.833 42.059 -0.027 0.000 1.175 437 L HN 0.421 nan 8.230 nan 0.000 0.431 438 I N 3.972 124.480 120.570 -0.104 0.000 2.455 438 I HA -0.043 4.127 4.170 0.000 0.000 0.303 438 I C 0.642 176.640 176.117 -0.199 0.000 1.180 438 I CA 0.026 61.212 61.300 -0.190 0.000 1.469 438 I CB -0.157 37.675 38.000 -0.280 0.000 1.480 438 I HN 0.720 nan 8.210 nan 0.000 0.669 439 D N 3.781 124.107 120.400 -0.123 0.000 2.049 439 D HA -0.148 4.492 4.640 0.000 0.000 0.233 439 D C 0.882 177.200 176.300 0.030 0.000 0.994 439 D CA 1.178 55.160 54.000 -0.030 0.000 0.925 439 D CB 0.025 40.789 40.800 -0.060 0.000 1.146 439 D HN 0.538 nan 8.370 nan 0.000 0.472 440 Q N 0.917 120.716 119.800 -0.001 0.000 2.276 440 Q HA 0.056 4.396 4.340 0.000 0.000 0.267 440 Q C -0.946 175.076 176.000 0.037 0.000 1.135 440 Q CA 0.016 55.860 55.803 0.068 0.000 0.910 440 Q CB -0.153 28.603 28.738 0.031 0.000 1.271 440 Q HN 0.289 nan 8.270 nan 0.000 0.417 441 Y N 1.456 121.756 120.300 0.001 0.000 2.300 441 Y HA 0.247 4.797 4.550 0.000 0.000 0.328 441 Y C 0.062 175.967 175.900 0.007 0.000 1.270 441 Y CA -0.753 57.350 58.100 0.005 0.000 1.352 441 Y CB 0.998 39.462 38.460 0.007 0.000 1.286 441 Y HN 0.659 nan 8.280 nan 0.000 0.536 442 D N 1.268 121.754 120.400 0.143 0.000 2.620 442 D HA 0.270 4.910 4.640 0.000 0.000 0.252 442 D C -0.872 175.475 176.300 0.079 0.000 1.207 442 D CA -0.643 53.409 54.000 0.087 0.000 0.884 442 D CB 0.787 41.614 40.800 0.045 0.000 1.262 442 D HN 0.362 nan 8.370 nan 0.000 0.552 443 K N 0.000 120.440 120.400 0.067 0.000 2.780 443 K HA 0.000 4.320 4.320 0.000 0.000 0.191 443 K CA 0.000 56.317 56.287 0.050 0.000 0.838 443 K CB 0.000 32.522 32.500 0.036 0.000 1.064 443 K HN 0.000 nan 8.250 nan 0.000 0.543