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 2vje_1_C DATA FIRST_RESID 432 DATA SEQUENCE LNAIEPCVIC QGRPKNGCIV HGKTGHLMAC FTCAKKLKKR NKPCPVCRQP DATA SEQUENCE IQMIVLTYFP 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 432 L HA 0.000 nan 4.340 nan 0.000 0.249 432 L C 0.000 176.856 176.870 -0.024 0.000 1.165 432 L CA 0.000 54.825 54.840 -0.024 0.000 0.813 432 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 433 N N 0.910 119.597 118.700 -0.022 0.000 2.381 433 N HA 0.011 4.751 4.740 0.000 0.000 0.182 433 N C 1.574 177.064 175.510 -0.034 0.000 1.025 433 N CA 1.067 54.105 53.050 -0.020 0.000 0.888 433 N CB -0.075 38.406 38.487 -0.011 0.000 0.965 433 N HN 0.541 nan 8.380 nan 0.000 0.438 434 A N 1.374 124.160 122.820 -0.057 0.000 2.015 434 A HA -0.070 4.250 4.320 0.000 0.000 0.219 434 A C 1.823 179.351 177.584 -0.093 0.000 1.163 434 A CA 0.748 52.723 52.037 -0.104 0.000 0.646 434 A CB -0.626 18.291 19.000 -0.139 0.000 0.806 434 A HN 0.492 nan 8.150 nan 0.000 0.448 435 I N -3.068 117.468 120.570 -0.055 0.000 3.858 435 I HA 0.329 4.500 4.170 0.000 0.000 0.325 435 I C -0.332 175.777 176.117 -0.014 0.000 1.403 435 I CA -0.175 61.104 61.300 -0.034 0.000 1.169 435 I CB -0.082 37.902 38.000 -0.026 0.000 1.077 435 I HN 0.073 nan 8.210 nan 0.000 0.403 436 E N 2.817 123.009 120.200 -0.013 0.000 2.227 436 E HA 0.490 4.840 4.350 0.000 0.000 0.268 436 E C -2.400 174.207 176.600 0.011 0.000 0.907 436 E CA -2.151 54.249 56.400 0.000 0.000 0.786 436 E CB 1.709 31.408 29.700 -0.002 0.000 1.191 436 E HN 0.109 nan 8.360 nan 0.000 0.411 437 P HA -0.047 nan 4.420 nan 0.000 0.273 437 P C 0.088 177.404 177.300 0.027 0.000 1.250 437 P CA -0.512 62.605 63.100 0.029 0.000 0.793 437 P CB 0.471 32.186 31.700 0.025 0.000 1.011 438 C N 1.696 121.017 119.300 0.035 0.000 2.275 438 C HA -0.060 4.400 4.460 0.000 0.000 0.391 438 C C 2.367 177.367 174.990 0.017 0.000 1.503 438 C CA 0.447 59.483 59.018 0.029 0.000 1.502 438 C CB -1.465 26.293 27.740 0.031 0.000 2.529 438 C HN 0.470 nan 8.230 nan 0.000 0.588 439 V N 5.783 125.704 119.914 0.012 0.000 2.809 439 V HA -0.077 4.043 4.120 0.000 0.000 0.256 439 V C 1.770 177.865 176.094 0.002 0.000 1.080 439 V CA 2.035 64.337 62.300 0.004 0.000 1.102 439 V CB -0.723 31.099 31.823 -0.001 0.000 0.705 439 V HN 0.895 nan 8.190 nan 0.000 0.475 440 I N 0.801 121.372 120.570 0.002 0.000 2.339 440 I HA -0.101 4.069 4.170 0.000 0.000 0.245 440 I C 2.516 178.633 176.117 0.001 0.000 1.096 440 I CA 1.623 62.922 61.300 -0.002 0.000 1.408 440 I CB -0.254 37.742 38.000 -0.007 0.000 1.092 440 I HN 0.631 nan 8.210 nan 0.000 0.423 441 C N -1.182 118.121 119.300 0.006 0.000 3.230 441 C HA 0.315 4.775 4.460 0.000 0.000 0.300 441 C C 1.387 176.383 174.990 0.011 0.000 1.292 441 C CA -0.471 58.552 59.018 0.008 0.000 1.707 441 C CB -0.198 27.548 27.740 0.011 0.000 2.181 441 C HN 0.573 nan 8.230 nan 0.000 0.655 442 Q N 0.983 120.790 119.800 0.012 0.000 2.426 442 Q HA -0.174 4.166 4.340 0.000 0.000 0.254 442 Q C 1.026 177.037 176.000 0.018 0.000 1.017 442 Q CA 1.406 57.217 55.803 0.014 0.000 1.083 442 Q CB -2.082 26.662 28.738 0.010 0.000 1.552 442 Q HN 0.910 nan 8.270 nan 0.000 0.532 443 G N -1.427 107.386 108.800 0.021 0.000 2.944 443 G HA2 0.289 4.249 3.960 0.000 0.000 0.220 443 G HA3 0.289 4.249 3.960 0.000 0.000 0.220 443 G C 0.281 175.198 174.900 0.029 0.000 1.100 443 G CA -0.207 44.906 45.100 0.022 0.000 0.780 443 G HN 0.118 nan 8.290 nan 0.000 0.539 444 R N -0.417 120.104 120.500 0.036 0.000 2.799 444 R HA 0.430 4.770 4.340 0.000 0.000 0.270 444 R C -2.996 173.340 176.300 0.060 0.000 1.010 444 R CA -1.693 54.435 56.100 0.046 0.000 0.916 444 R CB 2.082 32.411 30.300 0.048 0.000 1.228 444 R HN -0.081 nan 8.270 nan 0.000 0.469 445 P HA 0.113 nan 4.420 nan 0.000 0.274 445 P C -1.069 176.311 177.300 0.133 0.000 1.246 445 P CA -0.439 62.732 63.100 0.118 0.000 0.795 445 P CB 0.516 32.323 31.700 0.179 0.000 1.006 446 K N 2.266 122.758 120.400 0.153 0.000 2.083 446 K HA 0.060 4.380 4.320 0.000 0.000 0.246 446 K C 0.441 177.200 176.600 0.264 0.000 1.160 446 K CA 0.141 56.517 56.287 0.150 0.000 1.060 446 K CB -0.629 31.923 32.500 0.087 0.000 1.417 446 K HN 0.402 nan 8.250 nan 0.000 0.329 447 N N 0.300 119.106 118.700 0.178 0.000 2.200 447 N HA 0.007 4.747 4.740 0.000 0.000 0.224 447 N C 0.251 175.805 175.510 0.073 0.000 1.179 447 N CA -0.404 52.701 53.050 0.092 0.000 0.877 447 N CB 0.880 39.296 38.487 -0.119 0.000 1.072 447 N HN 0.253 nan 8.380 nan 0.000 0.519 448 G N 0.467 109.336 108.800 0.116 0.000 3.444 448 G HA2 0.259 4.219 3.960 0.000 0.000 0.315 448 G HA3 0.259 4.219 3.960 0.000 0.000 0.315 448 G C -0.528 174.412 174.900 0.068 0.000 1.079 448 G CA -0.484 44.688 45.100 0.121 0.000 1.500 448 G HN 0.362 nan 8.290 nan 0.000 0.518 449 C N 3.357 122.698 119.300 0.068 0.000 2.651 449 C HA 0.365 4.825 4.460 0.000 0.000 0.410 449 C C 0.826 175.806 174.990 -0.017 0.000 1.372 449 C CA -0.711 58.324 59.018 0.029 0.000 1.707 449 C CB -1.318 26.438 27.740 0.026 0.000 2.501 449 C HN 0.549 nan 8.230 nan 0.000 0.598 450 I N 7.286 127.824 120.570 -0.053 0.000 2.301 450 I HA 0.244 4.414 4.170 0.000 0.000 0.292 450 I C -0.038 175.910 176.117 -0.282 0.000 1.046 450 I CA -0.014 61.219 61.300 -0.112 0.000 1.282 450 I CB 0.888 38.854 38.000 -0.057 0.000 1.409 450 I HN 0.353 nan 8.210 nan 0.000 0.484 451 V N 6.773 126.552 119.914 -0.224 0.000 2.394 451 V HA 0.341 4.461 4.120 0.000 0.000 0.282 451 V C -0.717 175.250 176.094 -0.210 0.000 1.031 451 V CA -0.575 61.578 62.300 -0.245 0.000 0.881 451 V CB 1.077 32.845 31.823 -0.091 0.000 0.982 451 V HN 0.764 nan 8.190 nan 0.000 0.451 452 H N 2.376 121.448 119.070 0.003 0.000 3.172 452 H HA 0.728 5.284 4.556 0.000 0.000 0.322 452 H C 0.283 175.609 175.328 -0.003 0.000 1.003 452 H CA -0.530 55.523 56.048 0.007 0.000 1.466 452 H CB 0.908 30.684 29.762 0.023 0.000 1.673 452 H HN 0.976 nan 8.280 nan 0.000 0.512 453 G N 3.147 112.028 108.800 0.135 0.000 2.565 453 G HA2 -0.347 3.613 3.960 0.000 0.000 0.295 453 G HA3 -0.347 3.613 3.960 0.000 0.000 0.295 453 G C 0.516 175.453 174.900 0.062 0.000 1.165 453 G CA 0.331 45.481 45.100 0.083 0.000 0.977 453 G HN 0.592 nan 8.290 nan 0.000 0.546 454 K N 2.072 122.506 120.400 0.056 0.000 2.399 454 K HA 0.275 4.595 4.320 0.000 0.000 0.204 454 K C 0.991 177.609 176.600 0.029 0.000 1.023 454 K CA 1.047 57.353 56.287 0.033 0.000 1.127 454 K CB 0.540 33.053 32.500 0.021 0.000 0.856 454 K HN 0.966 nan 8.250 nan 0.000 0.514 455 T N -2.576 112.018 114.554 0.066 0.000 2.930 455 T HA 0.771 5.121 4.350 0.000 0.000 0.290 455 T C 0.177 174.833 174.700 -0.072 0.000 1.052 455 T CA -0.933 61.185 62.100 0.030 0.000 1.017 455 T CB 2.611 71.513 68.868 0.057 0.000 1.137 455 T HN 0.050 nan 8.240 nan 0.000 0.511 456 G N -0.121 108.564 108.800 -0.192 0.000 2.667 456 G HA2 0.598 4.558 3.960 0.000 0.000 0.298 456 G HA3 0.598 4.558 3.960 0.000 0.000 0.298 456 G C -1.852 172.851 174.900 -0.328 0.000 1.377 456 G CA -0.785 44.119 45.100 -0.327 0.000 0.964 456 G HN 0.890 nan 8.290 nan 0.000 0.493 457 H N 0.190 119.184 119.070 -0.128 0.000 2.476 457 H HA 0.463 5.019 4.556 0.000 0.000 0.328 457 H C -0.707 174.611 175.328 -0.016 0.000 1.073 457 H CA -0.510 55.533 56.048 -0.008 0.000 1.229 457 H CB 2.316 32.119 29.762 0.068 0.000 1.432 457 H HN 0.297 nan 8.280 nan 0.000 0.477 458 L N 5.337 126.642 121.223 0.136 0.000 2.283 458 L HA 0.242 4.582 4.340 0.000 0.000 0.281 458 L C 0.116 177.034 176.870 0.081 0.000 1.033 458 L CA 0.030 54.925 54.840 0.091 0.000 0.848 458 L CB 0.444 42.547 42.059 0.073 0.000 1.226 458 L HN 0.857 nan 8.230 nan 0.000 0.429 459 M N 2.601 122.240 119.600 0.065 0.000 2.139 459 M HA 0.700 5.180 4.480 0.000 0.000 0.343 459 M C 0.104 176.423 176.300 0.032 0.000 0.886 459 M CA -0.093 55.230 55.300 0.039 0.000 1.134 459 M CB 0.750 33.362 32.600 0.020 0.000 2.064 459 M HN 0.306 nan 8.290 nan 0.000 0.699 460 A N 1.180 124.022 122.820 0.037 0.000 2.454 460 A HA 0.775 5.095 4.320 0.000 0.000 0.302 460 A C 0.001 177.614 177.584 0.048 0.000 1.079 460 A CA -0.822 51.232 52.037 0.029 0.000 0.731 460 A CB 0.713 19.716 19.000 0.005 0.000 1.299 460 A HN 0.637 nan 8.150 nan 0.000 0.413 461 C N -0.191 119.138 119.300 0.049 0.000 2.705 461 C HA 0.467 4.927 4.460 0.000 0.000 0.382 461 C C 1.572 176.610 174.990 0.080 0.000 1.322 461 C CA 0.024 59.088 59.018 0.076 0.000 2.290 461 C CB -0.865 26.916 27.740 0.070 0.000 2.650 461 C HN 0.959 nan 8.230 nan 0.000 0.695 462 F N 2.078 122.008 119.950 -0.034 0.000 2.043 462 F HA -0.122 4.405 4.527 -0.000 0.000 0.297 462 F C 2.520 178.304 175.800 -0.027 0.000 1.121 462 F CA 2.869 60.843 58.000 -0.044 0.000 1.199 462 F CB -0.981 37.977 39.000 -0.071 0.000 0.968 462 F HN 0.795 nan 8.300 nan 0.000 0.478 463 T N 0.024 114.605 114.554 0.046 0.000 2.624 463 T HA -0.298 4.052 4.350 0.000 0.000 0.268 463 T C 2.152 176.785 174.700 -0.112 0.000 1.041 463 T CA 1.878 63.952 62.100 -0.043 0.000 1.159 463 T CB -1.184 67.718 68.868 0.057 0.000 0.863 463 T HN 0.458 nan 8.240 nan 0.000 0.434 464 C N 1.480 120.743 119.300 -0.061 0.000 2.432 464 C HA 0.098 4.558 4.460 0.000 0.000 0.277 464 C C 3.257 178.189 174.990 -0.096 0.000 1.249 464 C CA 0.262 59.244 59.018 -0.060 0.000 1.725 464 C CB -1.511 26.214 27.740 -0.025 0.000 2.028 464 C HN 0.679 nan 8.230 nan 0.000 0.477 465 A N 0.503 123.250 122.820 -0.121 0.000 1.908 465 A HA -0.205 4.115 4.320 0.000 0.000 0.218 465 A C 2.139 179.591 177.584 -0.220 0.000 1.181 465 A CA 1.746 53.695 52.037 -0.147 0.000 0.627 465 A CB -0.398 18.521 19.000 -0.136 0.000 0.818 465 A HN 0.528 nan 8.150 nan 0.000 0.445 466 K N 0.193 120.374 120.400 -0.365 0.000 2.057 466 K HA -0.119 4.201 4.320 0.000 0.000 0.207 466 K C 1.887 178.375 176.600 -0.185 0.000 1.049 466 K CA 1.673 57.746 56.287 -0.356 0.000 0.931 466 K CB -0.391 31.806 32.500 -0.505 0.000 0.714 466 K HN 0.600 nan 8.250 nan 0.000 0.440 467 K N 0.643 120.957 120.400 -0.143 0.000 2.063 467 K HA -0.099 4.221 4.320 0.000 0.000 0.208 467 K C 2.300 178.859 176.600 -0.068 0.000 1.048 467 K CA 1.104 57.340 56.287 -0.085 0.000 0.928 467 K CB -0.236 32.227 32.500 -0.062 0.000 0.713 467 K HN 0.032 nan 8.250 nan 0.000 0.442 468 L N 0.994 122.175 121.223 -0.070 0.000 2.046 468 L HA -0.223 4.117 4.340 0.000 0.000 0.208 468 L C 2.533 179.376 176.870 -0.045 0.000 1.077 468 L CA 1.226 56.037 54.840 -0.048 0.000 0.747 468 L CB -0.336 41.698 42.059 -0.041 0.000 0.896 468 L HN 0.089 nan 8.230 nan 0.000 0.432 469 K N 0.808 121.170 120.400 -0.063 0.000 2.025 469 K HA -0.212 4.108 4.320 0.000 0.000 0.207 469 K C 2.112 178.687 176.600 -0.043 0.000 1.049 469 K CA 1.559 57.815 56.287 -0.051 0.000 0.933 469 K CB -0.183 32.274 32.500 -0.071 0.000 0.714 469 K HN 0.036 nan 8.250 nan 0.000 0.438 470 K N 0.394 120.761 120.400 -0.054 0.000 2.063 470 K HA -0.131 4.189 4.320 0.000 0.000 0.208 470 K C 1.426 178.009 176.600 -0.028 0.000 1.048 470 K CA 1.465 57.728 56.287 -0.040 0.000 0.928 470 K CB -0.018 32.455 32.500 -0.046 0.000 0.713 470 K HN 0.112 nan 8.250 nan 0.000 0.442 471 R N 0.541 121.024 120.500 -0.028 0.000 2.335 471 R HA 0.068 4.408 4.340 0.000 0.000 0.223 471 R C 0.171 176.462 176.300 -0.015 0.000 0.940 471 R CA 0.111 56.200 56.100 -0.020 0.000 1.086 471 R CB -0.414 29.874 30.300 -0.020 0.000 1.073 471 R HN 0.383 nan 8.270 nan 0.000 0.504 472 N N 1.524 120.215 118.700 -0.015 0.000 2.708 472 N HA -0.146 4.594 4.740 0.000 0.000 0.249 472 N C -0.853 174.654 175.510 -0.005 0.000 1.097 472 N CA 0.652 53.696 53.050 -0.009 0.000 0.710 472 N CB -0.118 38.366 38.487 -0.006 0.000 1.032 472 N HN 0.094 nan 8.380 nan 0.000 0.551 473 K N 0.924 121.319 120.400 -0.008 0.000 2.202 473 K HA 0.365 4.685 4.320 0.000 0.000 0.264 473 K C -1.846 174.758 176.600 0.006 0.000 1.010 473 K CA -1.171 55.114 56.287 -0.004 0.000 0.940 473 K CB 0.337 32.831 32.500 -0.009 0.000 0.983 473 K HN 0.202 nan 8.250 nan 0.000 0.475 474 P HA 0.096 nan 4.420 nan 0.000 0.277 474 P C -0.110 177.213 177.300 0.039 0.000 1.271 474 P CA -0.703 62.414 63.100 0.029 0.000 0.795 474 P CB 0.557 32.268 31.700 0.019 0.000 1.101 475 C N 2.357 121.708 119.300 0.085 0.000 2.517 475 C HA 0.065 4.525 4.460 0.000 0.000 0.403 475 C C -0.969 174.040 174.990 0.032 0.000 1.467 475 C CA -0.896 58.184 59.018 0.104 0.000 1.542 475 C CB -1.385 26.517 27.740 0.269 0.000 2.482 475 C HN 0.405 nan 8.230 nan 0.000 0.610 476 P HA -0.087 nan 4.420 nan 0.000 0.222 476 P C 1.371 178.630 177.300 -0.068 0.000 1.147 476 P CA 1.083 64.166 63.100 -0.028 0.000 0.790 476 P CB 0.061 31.745 31.700 -0.027 0.000 0.780 477 V N -0.486 119.352 119.914 -0.127 0.000 2.426 477 V HA -0.132 3.988 4.120 0.000 0.000 0.242 477 V C 2.335 178.301 176.094 -0.214 0.000 1.036 477 V CA 2.100 64.245 62.300 -0.259 0.000 1.044 477 V CB -1.006 30.441 31.823 -0.627 0.000 0.688 477 V HN 0.293 nan 8.190 nan 0.000 0.462 478 C N -1.925 117.288 119.300 -0.146 0.000 3.392 478 C HA 0.495 4.955 4.460 0.000 0.000 0.301 478 C C 1.542 176.508 174.990 -0.040 0.000 1.354 478 C CA -0.391 58.591 59.018 -0.060 0.000 1.732 478 C CB -0.225 27.536 27.740 0.036 0.000 2.269 478 C HN 0.599 nan 8.230 nan 0.000 0.673 479 R N -0.478 120.010 120.500 -0.020 0.000 3.954 479 R HA -0.138 4.202 4.340 0.000 0.000 0.422 479 R C -0.325 175.969 176.300 -0.009 0.000 1.091 479 R CA 1.074 57.168 56.100 -0.010 0.000 1.168 479 R CB -1.481 28.808 30.300 -0.019 0.000 1.752 479 R HN 0.630 nan 8.270 nan 0.000 0.547 480 Q N 0.830 120.612 119.800 -0.029 0.000 2.354 480 Q HA 0.252 4.592 4.340 0.000 0.000 0.244 480 Q C -2.161 173.870 176.000 0.052 0.000 0.969 480 Q CA -1.683 54.099 55.803 -0.036 0.000 0.885 480 Q CB 0.384 29.016 28.738 -0.177 0.000 1.241 480 Q HN -0.019 nan 8.270 nan 0.000 0.461 481 P HA 0.096 nan 4.420 nan 0.000 0.269 481 P C -0.394 176.975 177.300 0.114 0.000 1.209 481 P CA 0.192 63.332 63.100 0.066 0.000 0.776 481 P CB 0.376 32.101 31.700 0.042 0.000 0.876 482 I N 3.080 123.700 120.570 0.084 0.000 2.363 482 I HA 0.059 4.229 4.170 0.000 0.000 0.292 482 I C 1.609 177.750 176.117 0.040 0.000 1.075 482 I CA 0.138 61.478 61.300 0.067 0.000 1.333 482 I CB 0.377 38.393 38.000 0.026 0.000 1.415 482 I HN 0.409 nan 8.210 nan 0.000 0.502 483 Q N 6.307 126.133 119.800 0.043 0.000 2.062 483 Q HA 0.058 4.398 4.340 0.000 0.000 0.196 483 Q C 0.404 176.410 176.000 0.009 0.000 0.967 483 Q CA 1.092 56.912 55.803 0.028 0.000 0.832 483 Q CB 0.255 29.015 28.738 0.036 0.000 0.899 483 Q HN 0.744 nan 8.270 nan 0.000 0.442 484 M N -2.164 117.433 119.600 -0.004 0.000 2.773 484 M HA 0.436 4.916 4.480 0.000 0.000 0.270 484 M C -1.724 174.563 176.300 -0.021 0.000 1.238 484 M CA -0.941 54.355 55.300 -0.007 0.000 0.832 484 M CB 1.711 34.317 32.600 0.011 0.000 1.672 484 M HN -0.264 nan 8.290 nan 0.000 0.480 485 I N 2.551 123.113 120.570 -0.013 0.000 2.378 485 I HA 0.550 4.721 4.170 0.000 0.000 0.291 485 I C -0.611 175.573 176.117 0.112 0.000 0.992 485 I CA -0.882 60.413 61.300 -0.008 0.000 1.154 485 I CB 1.546 39.456 38.000 -0.150 0.000 1.315 485 I HN 0.520 nan 8.210 nan 0.000 0.448 486 V N 6.766 126.744 119.914 0.106 0.000 2.398 486 V HA 0.291 4.411 4.120 0.000 0.000 0.286 486 V C -0.037 176.130 176.094 0.121 0.000 1.026 486 V CA -0.873 61.493 62.300 0.110 0.000 0.868 486 V CB 2.120 33.966 31.823 0.038 0.000 0.982 486 V HN 0.482 nan 8.190 nan 0.000 0.443 487 L N 5.910 127.151 121.223 0.030 0.000 2.385 487 L HA 0.466 4.806 4.340 0.000 0.000 0.281 487 L C 0.478 177.107 176.870 -0.403 0.000 1.106 487 L CA 0.915 55.607 54.840 -0.246 0.000 0.856 487 L CB 0.897 42.559 42.059 -0.662 0.000 1.186 487 L HN 0.873 nan 8.230 nan 0.000 0.453 488 T N 3.444 117.753 114.554 -0.409 0.000 2.823 488 T HA 0.545 4.895 4.350 0.000 0.000 0.279 488 T C -0.716 173.520 174.700 -0.772 0.000 0.998 488 T CA -0.382 61.483 62.100 -0.392 0.000 0.994 488 T CB 0.581 69.412 68.868 -0.062 0.000 0.960 488 T HN 0.360 nan 8.240 nan 0.000 0.448 489 Y N 3.080 123.153 120.300 -0.377 0.000 2.387 489 Y HA 0.606 5.156 4.550 -0.000 0.000 0.336 489 Y C -0.167 175.480 175.900 -0.421 0.000 1.067 489 Y CA -1.530 56.248 58.100 -0.536 0.000 1.114 489 Y CB 1.465 39.766 38.460 -0.266 0.000 1.208 489 Y HN 0.683 nan 8.280 nan 0.000 0.458 490 F N 2.253 122.294 119.950 0.151 0.000 2.622 490 F HA 0.544 5.071 4.527 0.000 0.000 0.338 490 F C -2.296 173.546 175.800 0.070 0.000 1.334 490 F CA -1.917 56.135 58.000 0.086 0.000 1.179 490 F CB -0.776 38.253 39.000 0.049 0.000 1.471 490 F HN 0.282 nan 8.300 nan 0.000 0.576 491 P HA 0.000 nan 4.420 nan 0.000 0.216 491 P CA 0.000 63.163 63.100 0.105 0.000 0.800 491 P CB 0.000 31.722 31.700 0.037 0.000 0.726