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 2bos_1_E DATA FIRST_RESID 502 DATA SEQUENCE ADcAKGKIEF SKYNEDNTFT VKVSGREYWT NRWNLQPLLQ SAQLTGMTVT DATA SEQUENCE IISNTcSSGS GFAEVQFN 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 502 A HA 0.000 nan 4.320 nan 0.000 0.244 502 A C 0.000 177.527 177.584 -0.095 0.000 1.274 502 A CA 0.000 52.000 52.037 -0.062 0.000 0.836 502 A CB 0.000 18.971 19.000 -0.048 0.000 0.831 503 D N 1.375 121.717 120.400 -0.096 0.000 2.393 503 D HA 0.363 5.004 4.640 0.001 0.000 0.232 503 D C 0.968 177.184 176.300 -0.140 0.000 1.192 503 D CA -0.139 53.782 54.000 -0.131 0.000 0.882 503 D CB 0.718 41.455 40.800 -0.105 0.000 1.038 503 D HN 0.492 nan 8.370 nan 0.000 0.499 504 c N 2.048 120.521 118.600 -0.212 0.000 2.475 504 c HA 0.364 4.934 4.570 0.001 0.000 0.279 504 c C 1.188 175.187 174.090 -0.153 0.000 1.322 504 c CA 0.121 56.336 56.329 -0.190 0.000 1.734 504 c CB -0.504 41.801 42.510 -0.342 0.000 2.005 504 c HN 0.703 nan 8.230 nan 0.000 0.495 505 A N -0.235 122.437 122.820 -0.246 0.000 2.589 505 A HA 0.697 5.017 4.320 0.001 0.000 0.296 505 A C -1.070 176.402 177.584 -0.188 0.000 1.062 505 A CA -0.446 51.496 52.037 -0.158 0.000 0.686 505 A CB 1.061 20.005 19.000 -0.092 0.000 1.282 505 A HN 0.288 nan 8.150 nan 0.000 0.404 506 K N 1.136 121.462 120.400 -0.124 0.000 2.535 506 K HA 0.667 4.987 4.320 0.001 0.000 0.250 506 K C -0.176 176.373 176.600 -0.084 0.000 0.948 506 K CA 0.263 56.478 56.287 -0.120 0.000 0.796 506 K CB 1.922 34.363 32.500 -0.097 0.000 1.216 506 K HN 2.020 nan 8.250 nan 0.000 0.432 507 G N 2.288 111.038 108.800 -0.083 0.000 2.333 507 G HA2 0.111 4.071 3.960 0.001 0.000 0.288 507 G HA3 0.111 4.071 3.960 0.001 0.000 0.288 507 G C -1.722 173.152 174.900 -0.044 0.000 1.286 507 G CA -0.890 44.179 45.100 -0.052 0.000 0.865 507 G HN 0.346 nan 8.290 nan 0.000 0.506 508 K N -0.173 120.214 120.400 -0.022 0.000 2.098 508 K HA 0.552 4.872 4.320 0.001 0.000 0.257 508 K C 0.139 176.731 176.600 -0.014 0.000 0.999 508 K CA -0.604 55.680 56.287 -0.004 0.000 0.924 508 K CB 1.384 33.892 32.500 0.013 0.000 1.028 508 K HN 0.440 nan 8.250 nan 0.000 0.466 509 I N 1.779 122.353 120.570 0.007 0.000 2.396 509 I HA -0.034 4.136 4.170 0.001 0.000 0.289 509 I C 1.868 177.986 176.117 0.001 0.000 1.056 509 I CA 0.211 61.506 61.300 -0.008 0.000 1.365 509 I CB 0.724 38.752 38.000 0.047 0.000 1.407 509 I HN 0.699 nan 8.210 nan 0.000 0.509 510 E N 6.969 127.139 120.200 -0.050 0.000 2.076 510 E HA -0.083 4.267 4.350 0.001 0.000 0.190 510 E C -0.212 176.458 176.600 0.116 0.000 0.979 510 E CA 0.905 57.310 56.400 0.010 0.000 0.807 510 E CB 0.430 30.119 29.700 -0.017 0.000 0.761 510 E HN 0.526 nan 8.360 nan 0.000 0.454 511 F N -0.899 119.064 119.950 0.022 0.000 2.713 511 F HA 0.567 5.094 4.527 0.000 0.000 0.311 511 F C -1.157 174.639 175.800 -0.007 0.000 1.141 511 F CA -0.992 57.015 58.000 0.012 0.000 0.939 511 F CB 1.079 40.077 39.000 -0.004 0.000 1.325 511 F HN -0.137 nan 8.300 nan 0.000 0.453 512 S N 1.042 116.957 115.700 0.358 0.000 2.595 512 S HA 0.801 5.272 4.470 0.001 0.000 0.281 512 S C -1.611 173.017 174.600 0.046 0.000 1.117 512 S CA -0.869 57.367 58.200 0.060 0.000 0.873 512 S CB 2.346 65.539 63.200 -0.010 0.000 1.108 512 S HN 1.099 nan 8.310 nan 0.000 0.477 513 K N 0.806 121.028 120.400 -0.298 0.000 2.535 513 K HA 0.376 4.696 4.320 0.001 0.000 0.251 513 K C -2.274 174.159 176.600 -0.278 0.000 0.942 513 K CA -0.663 55.534 56.287 -0.150 0.000 0.798 513 K CB 1.761 34.276 32.500 0.027 0.000 1.267 513 K HN 0.767 nan 8.250 nan 0.000 0.434 514 Y N 4.188 124.423 120.300 -0.107 0.000 2.350 514 Y HA 0.336 4.887 4.550 0.001 0.000 0.340 514 Y C -0.473 175.450 175.900 0.039 0.000 1.006 514 Y CA -0.261 57.891 58.100 0.086 0.000 1.166 514 Y CB 0.755 39.350 38.460 0.225 0.000 1.168 514 Y HN 0.564 nan 8.280 nan 0.000 0.502 515 N N 4.549 123.108 118.700 -0.235 0.000 2.495 515 N HA 0.044 4.785 4.740 0.001 0.000 0.280 515 N C 0.760 176.216 175.510 -0.091 0.000 1.168 515 N CA -0.320 52.649 53.050 -0.135 0.000 0.978 515 N CB 1.244 39.620 38.487 -0.185 0.000 1.191 515 N HN 0.853 nan 8.380 nan 0.000 0.497 516 E N 0.261 120.459 120.200 -0.004 0.000 2.153 516 E HA -0.205 4.146 4.350 0.001 0.000 0.194 516 E C 0.032 176.640 176.600 0.013 0.000 0.988 516 E CA 1.150 57.581 56.400 0.052 0.000 0.811 516 E CB 0.122 29.838 29.700 0.028 0.000 0.746 516 E HN 0.562 nan 8.360 nan 0.000 0.466 517 D N -0.504 119.850 120.400 -0.077 0.000 2.324 517 D HA -0.086 4.554 4.640 0.001 0.000 0.235 517 D C -0.032 176.180 176.300 -0.147 0.000 1.095 517 D CA 0.099 54.047 54.000 -0.088 0.000 0.871 517 D CB -0.218 40.502 40.800 -0.133 0.000 0.906 517 D HN 0.096 nan 8.370 nan 0.000 0.522 518 N N -0.561 117.995 118.700 -0.241 0.000 2.878 518 N HA -0.160 4.580 4.740 0.001 0.000 0.247 518 N C -0.070 175.017 175.510 -0.705 0.000 1.021 518 N CA 1.390 54.141 53.050 -0.498 0.000 0.873 518 N CB -2.159 36.222 38.487 -0.176 0.000 1.128 518 N HN 0.646 nan 8.380 nan 0.000 0.571 519 T N -2.359 111.916 114.554 -0.465 0.000 2.824 519 T HA 0.631 4.981 4.350 0.001 0.000 0.277 519 T C -0.136 174.458 174.700 -0.177 0.000 0.975 519 T CA -0.574 61.360 62.100 -0.277 0.000 0.966 519 T CB 1.642 70.456 68.868 -0.089 0.000 1.054 519 T HN 0.128 nan 8.240 nan 0.000 0.533 520 F N 0.110 119.974 119.950 -0.143 0.000 2.539 520 F HA 0.526 5.054 4.527 0.001 0.000 0.318 520 F C -0.490 175.399 175.800 0.149 0.000 1.135 520 F CA -0.445 57.534 58.000 -0.034 0.000 0.915 520 F CB 2.153 41.144 39.000 -0.014 0.000 1.176 520 F HN 0.728 nan 8.300 nan 0.000 0.440 521 T N 5.557 120.019 114.554 -0.154 0.000 2.859 521 T HA 0.673 5.024 4.350 0.001 0.000 0.281 521 T C -0.934 173.711 174.700 -0.091 0.000 1.005 521 T CA -0.551 61.575 62.100 0.043 0.000 1.025 521 T CB 1.482 70.392 68.868 0.070 0.000 0.977 521 T HN 0.543 nan 8.240 nan 0.000 0.458 522 V N 0.612 120.558 119.914 0.054 0.000 2.876 522 V HA 0.754 4.874 4.120 0.001 0.000 0.312 522 V C -0.748 175.210 176.094 -0.227 0.000 1.085 522 V CA -1.232 61.023 62.300 -0.076 0.000 0.945 522 V CB 1.962 33.832 31.823 0.080 0.000 1.017 522 V HN 0.798 nan 8.190 nan 0.000 0.428 523 K N 2.571 122.670 120.400 -0.502 0.000 2.307 523 K HA 0.798 5.118 4.320 0.001 0.000 0.263 523 K C -1.653 174.794 176.600 -0.255 0.000 0.973 523 K CA -0.523 55.458 56.287 -0.510 0.000 0.846 523 K CB 1.840 33.733 32.500 -1.011 0.000 1.100 523 K HN 0.756 nan 8.250 nan 0.000 0.438 524 V N 2.901 122.754 119.914 -0.101 0.000 2.709 524 V HA 0.214 4.335 4.120 0.001 0.000 0.308 524 V C -0.160 175.922 176.094 -0.019 0.000 1.062 524 V CA -0.878 61.386 62.300 -0.061 0.000 0.901 524 V CB 1.739 33.516 31.823 -0.077 0.000 1.003 524 V HN 0.994 nan 8.190 nan 0.000 0.425 525 S N 3.259 118.939 115.700 -0.033 0.000 3.559 525 S HA -0.200 4.270 4.470 0.001 0.000 0.369 525 S C 1.427 176.016 174.600 -0.018 0.000 0.987 525 S CA 1.426 59.614 58.200 -0.019 0.000 1.187 525 S CB -1.313 61.881 63.200 -0.010 0.000 0.914 525 S HN 2.363 nan 8.310 nan 0.000 0.480 526 G N -0.137 108.641 108.800 -0.038 0.000 2.196 526 G HA2 -0.343 3.617 3.960 0.001 0.000 0.268 526 G HA3 -0.343 3.617 3.960 0.001 0.000 0.268 526 G C -0.022 174.834 174.900 -0.074 0.000 0.975 526 G CA 0.832 45.906 45.100 -0.042 0.000 0.648 526 G HN 0.749 nan 8.290 nan 0.000 0.538 527 R N 0.109 120.550 120.500 -0.098 0.000 2.711 527 R HA 0.553 4.893 4.340 0.001 0.000 0.284 527 R C -0.461 175.607 176.300 -0.387 0.000 0.968 527 R CA -0.752 55.210 56.100 -0.231 0.000 0.924 527 R CB 1.507 31.678 30.300 -0.216 0.000 1.162 527 R HN 0.352 nan 8.270 nan 0.000 0.465 528 E N 1.740 121.646 120.200 -0.490 0.000 2.231 528 E HA 0.309 4.660 4.350 0.001 0.000 0.277 528 E C -1.218 175.027 176.600 -0.592 0.000 0.999 528 E CA -0.390 55.778 56.400 -0.387 0.000 0.827 528 E CB 1.337 30.940 29.700 -0.161 0.000 1.101 528 E HN 0.352 nan 8.360 nan 0.000 0.393 529 Y N 1.370 121.695 120.300 0.042 0.000 2.553 529 Y HA 0.417 4.967 4.550 0.001 0.000 0.347 529 Y C -0.661 175.484 175.900 0.409 0.000 1.019 529 Y CA -1.066 57.128 58.100 0.157 0.000 1.032 529 Y CB 1.387 39.796 38.460 -0.085 0.000 1.284 529 Y HN 0.511 nan 8.280 nan 0.000 0.466 530 W N 0.548 122.127 121.300 0.465 0.000 2.864 530 W HA 0.794 5.455 4.660 0.001 0.000 0.343 530 W C -1.699 174.794 176.519 -0.044 0.000 1.109 530 W CA -1.122 56.363 57.345 0.234 0.000 1.192 530 W CB 1.620 31.114 29.460 0.058 0.000 1.426 530 W HN 0.573 nan 8.180 nan 0.000 0.529 531 T N 1.218 115.705 114.554 -0.112 0.000 2.900 531 T HA 0.228 4.578 4.350 0.001 0.000 0.295 531 T C 0.293 174.914 174.700 -0.131 0.000 1.044 531 T CA -0.495 61.262 62.100 -0.572 0.000 0.995 531 T CB 1.027 69.246 68.868 -1.081 0.000 1.072 531 T HN 0.500 nan 8.240 nan 0.000 0.473 532 N N 2.129 120.725 118.700 -0.173 0.000 2.230 532 N HA 0.088 4.828 4.740 0.001 0.000 0.202 532 N C -0.145 175.177 175.510 -0.314 0.000 1.119 532 N CA -0.369 52.586 53.050 -0.158 0.000 0.851 532 N CB 0.183 38.675 38.487 0.008 0.000 0.990 532 N HN 0.251 nan 8.380 nan 0.000 0.497 533 R N 0.782 121.124 120.500 -0.264 0.000 2.248 533 R HA 0.091 4.431 4.340 0.001 0.000 0.337 533 R C 0.205 176.434 176.300 -0.120 0.000 1.085 533 R CA -0.412 55.598 56.100 -0.151 0.000 0.934 533 R CB -0.476 29.757 30.300 -0.111 0.000 1.034 533 R HN 0.326 nan 8.270 nan 0.000 0.465 534 W N 2.218 123.506 121.300 -0.020 0.000 2.321 534 W HA -0.220 4.440 4.660 0.000 0.000 0.306 534 W C 1.443 177.939 176.519 -0.039 0.000 1.217 534 W CA 1.303 58.639 57.345 -0.014 0.000 1.257 534 W CB -0.417 29.048 29.460 0.009 0.000 1.145 534 W HN 0.601 nan 8.180 nan 0.000 0.509 535 N N 0.198 119.019 118.700 0.201 0.000 2.364 535 N HA -0.123 4.617 4.740 0.001 0.000 0.183 535 N C 1.562 177.097 175.510 0.041 0.000 1.022 535 N CA 1.091 54.200 53.050 0.099 0.000 0.883 535 N CB -0.546 37.987 38.487 0.076 0.000 0.965 535 N HN 0.142 nan 8.380 nan 0.000 0.438 536 L N 0.576 121.810 121.223 0.017 0.000 2.313 536 L HA -0.084 4.257 4.340 0.001 0.000 0.214 536 L C 2.118 178.929 176.870 -0.098 0.000 1.119 536 L CA 0.674 55.527 54.840 0.021 0.000 0.809 536 L CB -0.221 41.858 42.059 0.033 0.000 0.933 536 L HN 0.281 nan 8.230 nan 0.000 0.449 537 Q N 0.413 120.064 119.800 -0.249 0.000 2.002 537 Q HA -0.199 4.142 4.340 0.001 0.000 0.204 537 Q C -0.530 175.234 176.000 -0.394 0.000 0.988 537 Q CA 1.909 57.328 55.803 -0.640 0.000 0.843 537 Q CB -1.080 27.387 28.738 -0.451 0.000 0.908 537 Q HN 0.440 nan 8.270 nan 0.000 0.420 538 P HA -0.118 nan 4.420 nan 0.000 0.222 538 P C 1.237 178.504 177.300 -0.055 0.000 1.153 538 P CA 1.123 64.178 63.100 -0.074 0.000 0.798 538 P CB -0.004 31.674 31.700 -0.035 0.000 0.796 539 L N -0.974 120.213 121.223 -0.060 0.000 2.056 539 L HA -0.108 4.232 4.340 0.001 0.000 0.207 539 L C 2.854 179.760 176.870 0.060 0.000 1.078 539 L CA 1.176 55.955 54.840 -0.101 0.000 0.749 539 L CB -1.013 40.957 42.059 -0.149 0.000 0.901 539 L HN -0.114 nan 8.230 nan 0.000 0.433 540 L N -0.694 120.639 121.223 0.183 0.000 2.027 540 L HA -0.212 4.128 4.340 0.001 0.000 0.206 540 L C 2.760 179.799 176.870 0.282 0.000 1.074 540 L CA 1.242 56.280 54.840 0.330 0.000 0.745 540 L CB -0.515 41.782 42.059 0.397 0.000 0.898 540 L HN 0.364 nan 8.230 nan 0.000 0.433 541 Q N -0.264 119.659 119.800 0.204 0.000 2.124 541 Q HA -0.185 4.156 4.340 0.001 0.000 0.202 541 Q C 2.306 178.397 176.000 0.152 0.000 0.977 541 Q CA 1.825 57.772 55.803 0.240 0.000 0.850 541 Q CB 0.123 28.994 28.738 0.222 0.000 0.901 541 Q HN 0.439 nan 8.270 nan 0.000 0.429 542 S N 0.433 116.186 115.700 0.088 0.000 2.368 542 S HA -0.149 4.321 4.470 0.001 0.000 0.225 542 S C 1.960 176.605 174.600 0.076 0.000 1.030 542 S CA 1.007 59.238 58.200 0.052 0.000 0.999 542 S CB -0.290 62.904 63.200 -0.011 0.000 0.844 542 S HN 0.556 nan 8.310 nan 0.000 0.459 543 A N 1.247 124.140 122.820 0.122 0.000 1.902 543 A HA -0.211 4.110 4.320 0.001 0.000 0.217 543 A C 2.112 179.783 177.584 0.144 0.000 1.181 543 A CA 1.770 53.911 52.037 0.174 0.000 0.623 543 A CB -0.721 18.490 19.000 0.352 0.000 0.818 543 A HN 0.565 nan 8.150 nan 0.000 0.443 544 Q N -0.364 119.531 119.800 0.158 0.000 2.050 544 Q HA -0.134 4.206 4.340 0.001 0.000 0.202 544 Q C 1.985 178.049 176.000 0.107 0.000 0.980 544 Q CA 1.616 57.501 55.803 0.136 0.000 0.840 544 Q CB -0.235 28.605 28.738 0.171 0.000 0.898 544 Q HN 0.690 nan 8.270 nan 0.000 0.424 545 L N 0.156 121.441 121.223 0.103 0.000 2.201 545 L HA -0.108 4.232 4.340 0.001 0.000 0.212 545 L C 2.267 179.174 176.870 0.062 0.000 1.105 545 L CA 1.546 56.434 54.840 0.079 0.000 0.775 545 L CB -0.381 41.721 42.059 0.071 0.000 0.913 545 L HN 0.407 nan 8.230 nan 0.000 0.440 546 T N -4.299 110.292 114.554 0.062 0.000 3.069 546 T HA 0.279 4.630 4.350 0.001 0.000 0.252 546 T C 1.321 176.052 174.700 0.051 0.000 1.053 546 T CA 0.316 62.445 62.100 0.049 0.000 0.964 546 T CB 0.614 69.506 68.868 0.040 0.000 1.005 546 T HN 0.395 nan 8.240 nan 0.000 0.532 547 G N 2.091 110.926 108.800 0.060 0.000 2.198 547 G HA2 -0.261 3.699 3.960 0.001 0.000 0.260 547 G HA3 -0.261 3.699 3.960 0.001 0.000 0.260 547 G C 0.033 174.966 174.900 0.055 0.000 1.025 547 G CA 0.227 45.359 45.100 0.053 0.000 0.769 547 G HN 0.588 nan 8.290 nan 0.000 0.507 548 M N 0.473 120.119 119.600 0.077 0.000 2.245 548 M HA 0.239 4.719 4.480 0.001 0.000 0.330 548 M C 0.832 177.175 176.300 0.072 0.000 1.098 548 M CA 0.604 55.957 55.300 0.089 0.000 1.172 548 M CB 0.443 33.135 32.600 0.153 0.000 1.467 548 M HN 0.122 nan 8.290 nan 0.000 0.454 549 T N 2.724 117.308 114.554 0.050 0.000 2.780 549 T HA 0.446 4.796 4.350 0.001 0.000 0.294 549 T C -0.326 174.361 174.700 -0.021 0.000 0.949 549 T CA -0.730 61.375 62.100 0.008 0.000 1.074 549 T CB 0.402 69.267 68.868 -0.005 0.000 0.910 549 T HN 0.532 nan 8.240 nan 0.000 0.501 550 V N 1.567 121.431 119.914 -0.083 0.000 2.715 550 V HA 0.837 4.958 4.120 0.001 0.000 0.310 550 V C -0.220 175.728 176.094 -0.242 0.000 1.054 550 V CA -0.720 61.453 62.300 -0.213 0.000 0.928 550 V CB 2.063 33.724 31.823 -0.270 0.000 1.007 550 V HN 0.755 nan 8.190 nan 0.000 0.437 551 T N 6.090 120.461 114.554 -0.305 0.000 2.809 551 T HA 0.557 4.907 4.350 0.001 0.000 0.296 551 T C -0.278 174.193 174.700 -0.382 0.000 1.015 551 T CA -0.212 61.718 62.100 -0.282 0.000 0.954 551 T CB 0.756 69.498 68.868 -0.209 0.000 0.950 551 T HN 0.592 nan 8.240 nan 0.000 0.450 552 I N 4.631 124.912 120.570 -0.482 0.000 2.396 552 I HA 0.318 4.489 4.170 0.001 0.000 0.289 552 I C 0.198 176.020 176.117 -0.491 0.000 1.056 552 I CA -0.435 60.450 61.300 -0.692 0.000 1.365 552 I CB 0.262 37.586 38.000 -1.127 0.000 1.407 552 I HN 0.588 nan 8.210 nan 0.000 0.509 553 I N 5.588 125.959 120.570 -0.332 0.000 2.378 553 I HA 0.440 4.610 4.170 0.001 0.000 0.291 553 I C 0.242 176.279 176.117 -0.133 0.000 0.992 553 I CA -0.059 61.122 61.300 -0.199 0.000 1.154 553 I CB 1.785 39.708 38.000 -0.130 0.000 1.315 553 I HN 0.587 nan 8.210 nan 0.000 0.448 554 S N 3.717 119.344 115.700 -0.122 0.000 2.595 554 S HA 0.327 4.798 4.470 0.001 0.000 0.270 554 S C -0.125 174.442 174.600 -0.055 0.000 1.145 554 S CA -0.668 57.489 58.200 -0.071 0.000 0.825 554 S CB 1.348 64.507 63.200 -0.069 0.000 1.107 554 S HN 0.593 nan 8.310 nan 0.000 0.461 555 N N 1.058 119.738 118.700 -0.033 0.000 2.416 555 N HA 0.076 4.817 4.740 0.001 0.000 0.177 555 N C 0.260 175.768 175.510 -0.003 0.000 1.036 555 N CA 1.078 54.116 53.050 -0.019 0.000 0.901 555 N CB 0.053 38.532 38.487 -0.014 0.000 0.976 555 N HN 0.768 nan 8.380 nan 0.000 0.444 556 T N -1.849 112.710 114.554 0.008 0.000 2.788 556 T HA 0.368 4.719 4.350 0.001 0.000 0.296 556 T C 0.692 175.442 174.700 0.085 0.000 1.009 556 T CA -0.741 61.384 62.100 0.041 0.000 0.949 556 T CB 0.801 69.699 68.868 0.050 0.000 0.946 556 T HN 0.033 nan 8.240 nan 0.000 0.453 557 c N 2.581 121.236 118.600 0.092 0.000 2.906 557 c HA 0.302 4.872 4.570 0.001 0.000 0.274 557 c C 1.619 175.840 174.090 0.219 0.000 1.257 557 c CA -0.426 56.005 56.329 0.171 0.000 1.695 557 c CB -1.406 41.148 42.510 0.074 0.000 1.958 557 c HN 1.003 nan 8.230 nan 0.000 0.619 558 S N 0.811 116.578 115.700 0.112 0.000 2.579 558 S HA 0.231 4.702 4.470 0.001 0.000 0.275 558 S C 0.128 174.692 174.600 -0.061 0.000 1.345 558 S CA -0.070 58.151 58.200 0.035 0.000 1.031 558 S CB 0.633 63.847 63.200 0.024 0.000 0.892 558 S HN 0.381 nan 8.310 nan 0.000 0.529 559 S N 1.204 116.808 115.700 -0.160 0.000 2.552 559 S HA 0.430 4.901 4.470 0.001 0.000 0.289 559 S C 1.500 176.000 174.600 -0.166 0.000 1.304 559 S CA 0.748 58.760 58.200 -0.314 0.000 1.063 559 S CB -0.697 62.377 63.200 -0.210 0.000 0.848 559 S HN 2.152 nan 8.310 nan 0.000 0.499 560 G N 3.147 111.849 108.800 -0.164 0.000 2.176 560 G HA2 -0.211 3.749 3.960 0.001 0.000 0.232 560 G HA3 -0.211 3.749 3.960 0.001 0.000 0.232 560 G C 0.191 175.260 174.900 0.282 0.000 0.986 560 G CA 0.178 45.320 45.100 0.069 0.000 0.643 560 G HN 0.885 nan 8.290 nan 0.000 0.522 561 S N 0.201 116.009 115.700 0.180 0.000 2.617 561 S HA 0.640 5.110 4.470 0.001 0.000 0.269 561 S C 0.908 175.500 174.600 -0.013 0.000 1.292 561 S CA 0.099 58.433 58.200 0.223 0.000 1.010 561 S CB 1.567 64.884 63.200 0.196 0.000 0.944 561 S HN 1.227 nan 8.310 nan 0.000 0.536 562 G N 0.188 108.754 108.800 -0.389 0.000 2.477 562 G HA2 0.677 4.637 3.960 0.001 0.000 0.304 562 G HA3 0.677 4.637 3.960 0.001 0.000 0.304 562 G C -0.903 173.758 174.900 -0.398 0.000 1.175 562 G CA -0.628 43.764 45.100 -1.179 0.000 0.907 562 G HN 0.592 nan 8.290 nan 0.000 0.509 563 F N -2.673 116.930 119.950 -0.578 0.000 2.686 563 F HA 0.743 5.270 4.527 0.000 0.000 0.311 563 F C 0.053 175.686 175.800 -0.278 0.000 1.128 563 F CA -1.050 56.747 58.000 -0.339 0.000 0.946 563 F CB 1.716 40.537 39.000 -0.297 0.000 1.336 563 F HN 0.720 nan 8.300 nan 0.000 0.457 564 A N 0.251 122.956 122.820 -0.193 0.000 2.701 564 A HA 0.401 4.721 4.320 0.001 0.000 0.241 564 A C -0.447 177.122 177.584 -0.025 0.000 1.231 564 A CA 0.063 51.961 52.037 -0.231 0.000 1.003 564 A CB -0.153 18.739 19.000 -0.180 0.000 1.281 564 A HN 0.790 nan 8.150 nan 0.000 0.600 565 E N -0.097 120.171 120.200 0.113 0.000 2.272 565 E HA 0.590 4.941 4.350 0.001 0.000 0.269 565 E C -1.818 174.819 176.600 0.061 0.000 0.877 565 E CA -0.551 55.890 56.400 0.067 0.000 0.755 565 E CB 2.486 32.188 29.700 0.004 0.000 1.192 565 E HN 0.352 nan 8.360 nan 0.000 0.422 566 V N 3.705 123.597 119.914 -0.037 0.000 2.924 566 V HA 0.349 4.469 4.120 0.001 0.000 0.300 566 V C -1.765 174.101 176.094 -0.381 0.000 1.227 566 V CA -0.477 61.667 62.300 -0.259 0.000 0.954 566 V CB 1.948 33.574 31.823 -0.329 0.000 1.055 566 V HN 0.836 nan 8.190 nan 0.000 0.429 567 Q N 4.237 123.799 119.800 -0.397 0.000 2.256 567 Q HA 0.641 4.981 4.340 0.001 0.000 0.257 567 Q C -1.889 173.855 176.000 -0.427 0.000 0.936 567 Q CA -0.585 55.056 55.803 -0.270 0.000 0.903 567 Q CB 1.664 30.320 28.738 -0.137 0.000 1.263 567 Q HN 0.718 nan 8.270 nan 0.000 0.440 568 F N 2.826 122.769 119.950 -0.013 0.000 2.426 568 F HA 0.475 5.002 4.527 0.001 0.000 0.348 568 F C 0.412 176.206 175.800 -0.009 0.000 1.124 568 F CA -0.641 57.354 58.000 -0.008 0.000 1.008 568 F CB 1.327 40.330 39.000 0.004 0.000 1.139 568 F HN 0.484 nan 8.300 nan 0.000 0.452 569 N N 0.000 118.778 118.700 0.130 0.000 0.000 569 N HA 0.000 4.740 4.740 0.001 0.000 0.000 569 N CA 0.000 53.098 53.050 0.080 0.000 0.000 569 N CB 0.000 38.505 38.487 0.031 0.000 0.000 569 N HN 0.000 nan 8.380 nan 0.000 0.000