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 1sf8_1_F DATA FIRST_RESID 510 DATA SEQUENCE SFIDRVKALL GERVKDVRLT HRLTDTPAIV STDADEXSTQ XAKLFAAAGQ DATA SEQUENCE KVPEVKYIFE LNPDHVLVKR AADTEDEAKF SEWVELLLDQ ALLAERGTLE DATA SEQUENCE DPNLFIRRXN QLLVS 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 510 S HA 0.000 nan 4.470 nan 0.000 0.327 510 S C 0.000 174.669 174.600 0.115 0.000 1.055 510 S CA 0.000 58.244 58.200 0.073 0.000 1.107 510 S CB 0.000 63.257 63.200 0.095 0.000 0.593 511 F N 2.236 122.193 119.950 0.012 0.000 2.123 511 F HA 0.457 4.985 4.527 0.000 0.000 0.289 511 F C 2.273 178.125 175.800 0.087 0.000 1.099 511 F CA 1.398 59.429 58.000 0.052 0.000 1.234 511 F CB -0.531 38.501 39.000 0.054 0.000 1.034 511 F HN 0.454 nan 8.300 nan 0.000 0.479 512 I N 0.670 121.303 120.570 0.105 0.000 2.208 512 I HA -0.318 3.852 4.170 0.000 0.000 0.245 512 I C 1.401 177.498 176.117 -0.034 0.000 1.097 512 I CA 1.729 63.022 61.300 -0.012 0.000 1.363 512 I CB -0.653 37.383 38.000 0.060 0.000 1.051 512 I HN 0.188 nan 8.210 nan 0.000 0.413 513 D N 0.371 120.772 120.400 0.001 0.000 2.392 513 D HA -0.134 4.506 4.640 0.000 0.000 0.228 513 D C 1.956 178.240 176.300 -0.026 0.000 1.003 513 D CA 0.598 54.596 54.000 -0.003 0.000 0.917 513 D CB -0.086 40.719 40.800 0.008 0.000 0.890 513 D HN 0.458 nan 8.370 nan 0.000 0.532 514 R N 0.253 120.714 120.500 -0.064 0.000 2.257 514 R HA 0.046 4.386 4.340 0.000 0.000 0.195 514 R C 1.790 178.106 176.300 0.028 0.000 0.921 514 R CA 0.184 56.231 56.100 -0.089 0.000 1.069 514 R CB 0.409 30.573 30.300 -0.228 0.000 1.115 514 R HN -0.091 nan 8.270 nan 0.000 0.571 515 V N 1.890 121.790 119.914 -0.024 0.000 2.407 515 V HA -0.121 3.999 4.120 0.000 0.000 0.245 515 V C 1.964 178.090 176.094 0.054 0.000 1.041 515 V CA 1.570 63.884 62.300 0.024 0.000 1.040 515 V CB -0.321 31.396 31.823 -0.176 0.000 0.671 515 V HN 0.269 nan 8.190 nan 0.000 0.455 516 K N 0.951 121.368 120.400 0.028 0.000 2.044 516 K HA -0.229 4.091 4.320 0.000 0.000 0.210 516 K C 2.334 178.962 176.600 0.046 0.000 1.049 516 K CA 1.773 58.087 56.287 0.045 0.000 0.927 516 K CB -0.560 31.958 32.500 0.031 0.000 0.713 516 K HN 0.463 nan 8.250 nan 0.000 0.443 517 A N 1.635 124.479 122.820 0.041 0.000 1.883 517 A HA -0.184 4.136 4.320 0.000 0.000 0.217 517 A C 2.168 179.785 177.584 0.055 0.000 1.186 517 A CA 1.305 53.366 52.037 0.039 0.000 0.624 517 A CB -0.638 18.379 19.000 0.028 0.000 0.822 517 A HN 0.229 nan 8.150 nan 0.000 0.444 518 L N -0.145 121.131 121.223 0.089 0.000 1.971 518 L HA -0.170 4.171 4.340 0.000 0.000 0.215 518 L C 2.399 179.304 176.870 0.058 0.000 1.072 518 L CA 2.041 56.942 54.840 0.102 0.000 0.758 518 L CB -0.543 41.619 42.059 0.172 0.000 0.889 518 L HN 0.432 nan 8.230 nan 0.000 0.433 519 L N -1.312 119.941 121.223 0.050 0.000 2.141 519 L HA 0.073 4.413 4.340 0.000 0.000 0.209 519 L C 1.839 178.724 176.870 0.024 0.000 1.094 519 L CA 0.605 55.460 54.840 0.025 0.000 0.763 519 L CB -1.232 40.846 42.059 0.033 0.000 0.908 519 L HN 0.619 nan 8.230 nan 0.000 0.437 520 G N 0.440 109.260 108.800 0.033 0.000 2.565 520 G HA2 -0.428 3.532 3.960 0.000 0.000 0.295 520 G HA3 -0.428 3.532 3.960 0.000 0.000 0.295 520 G C 0.638 175.553 174.900 0.025 0.000 1.165 520 G CA 0.694 45.810 45.100 0.027 0.000 0.977 520 G HN 0.272 nan 8.290 nan 0.000 0.546 521 E N 0.915 121.126 120.200 0.018 0.000 2.474 521 E HA 0.238 4.588 4.350 0.000 0.000 0.194 521 E C 2.557 179.166 176.600 0.015 0.000 1.041 521 E CA 0.530 56.940 56.400 0.017 0.000 0.874 521 E CB -0.053 29.654 29.700 0.011 0.000 0.914 521 E HN 0.510 nan 8.360 nan 0.000 0.498 522 R N -0.587 119.920 120.500 0.011 0.000 2.170 522 R HA -0.058 4.283 4.340 0.000 0.000 0.242 522 R C 0.145 176.457 176.300 0.019 0.000 1.145 522 R CA 0.786 56.889 56.100 0.005 0.000 0.984 522 R CB -0.019 30.273 30.300 -0.014 0.000 0.869 522 R HN -0.033 nan 8.270 nan 0.000 0.455 523 V N 0.102 120.035 119.914 0.033 0.000 2.864 523 V HA 0.133 4.253 4.120 0.000 0.000 0.314 523 V C 0.861 176.992 176.094 0.062 0.000 1.073 523 V CA -0.965 61.375 62.300 0.066 0.000 0.956 523 V CB 2.130 34.010 31.823 0.095 0.000 1.023 523 V HN -0.029 nan 8.190 nan 0.000 0.435 524 K N 0.743 121.183 120.400 0.067 0.000 2.155 524 K HA 0.003 4.323 4.320 0.000 0.000 0.203 524 K C 0.109 176.741 176.600 0.053 0.000 1.052 524 K CA 1.580 57.893 56.287 0.044 0.000 0.948 524 K CB 0.262 32.778 32.500 0.027 0.000 0.728 524 K HN 0.881 nan 8.250 nan 0.000 0.448 525 D N -1.832 118.615 120.400 0.079 0.000 2.694 525 D HA 0.208 4.848 4.640 0.000 0.000 0.260 525 D C -2.046 174.315 176.300 0.100 0.000 1.250 525 D CA -0.596 53.447 54.000 0.072 0.000 0.763 525 D CB 2.025 42.857 40.800 0.053 0.000 1.311 525 D HN -0.175 nan 8.370 nan 0.000 0.420 526 V N 2.121 122.079 119.914 0.073 0.000 2.482 526 V HA 0.674 4.794 4.120 0.000 0.000 0.295 526 V C -0.230 175.870 176.094 0.009 0.000 1.026 526 V CA -0.610 61.724 62.300 0.057 0.000 0.856 526 V CB 1.487 33.343 31.823 0.055 0.000 1.001 526 V HN 0.471 nan 8.190 nan 0.000 0.424 527 R N 3.723 124.209 120.500 -0.023 0.000 2.888 527 R HA 0.765 5.105 4.340 0.000 0.000 0.266 527 R C -1.389 174.860 176.300 -0.085 0.000 1.020 527 R CA -0.945 55.135 56.100 -0.033 0.000 0.963 527 R CB 2.395 32.684 30.300 -0.018 0.000 1.197 527 R HN 0.500 nan 8.270 nan 0.000 0.481 528 L N 0.613 121.782 121.223 -0.090 0.000 2.307 528 L HA 0.412 4.752 4.340 0.000 0.000 0.282 528 L C 0.247 176.949 176.870 -0.280 0.000 1.051 528 L CA -0.203 54.537 54.840 -0.166 0.000 0.804 528 L CB 1.897 43.873 42.059 -0.139 0.000 1.197 528 L HN 0.588 nan 8.230 nan 0.000 0.431 529 T N 0.319 114.682 114.554 -0.319 0.000 2.912 529 T HA 0.384 4.734 4.350 0.000 0.000 0.288 529 T C 0.299 174.723 174.700 -0.459 0.000 1.030 529 T CA -0.444 61.462 62.100 -0.324 0.000 1.020 529 T CB 0.820 69.602 68.868 -0.143 0.000 1.056 529 T HN 0.594 nan 8.240 nan 0.000 0.480 530 H N 2.618 121.684 119.070 -0.006 0.000 2.893 530 H HA 0.294 4.851 4.556 0.000 0.000 0.270 530 H C 1.034 176.362 175.328 -0.000 0.000 1.095 530 H CA -0.065 55.981 56.048 -0.004 0.000 1.186 530 H CB 0.672 30.431 29.762 -0.004 0.000 1.562 530 H HN 0.445 nan 8.280 nan 0.000 0.536 531 R N 0.960 121.501 120.500 0.068 0.000 2.555 531 R HA 0.301 4.641 4.340 0.000 0.000 0.272 531 R C -0.260 176.058 176.300 0.029 0.000 1.089 531 R CA 0.029 56.159 56.100 0.049 0.000 1.126 531 R CB 0.423 30.746 30.300 0.039 0.000 1.250 531 R HN 0.050 nan 8.270 nan 0.000 0.551 532 L N -1.275 119.965 121.223 0.027 0.000 2.354 532 L HA 0.388 4.728 4.340 0.000 0.000 0.269 532 L C 0.453 177.351 176.870 0.046 0.000 1.005 532 L CA -0.407 54.448 54.840 0.026 0.000 0.819 532 L CB 2.532 44.593 42.059 0.004 0.000 1.311 532 L HN -0.020 nan 8.230 nan 0.000 0.423 533 T N -1.727 112.861 114.554 0.057 0.000 3.518 533 T HA 0.057 4.408 4.350 0.000 0.000 0.211 533 T C 0.623 175.396 174.700 0.123 0.000 0.940 533 T CA -0.034 62.106 62.100 0.066 0.000 1.307 533 T CB 0.138 69.033 68.868 0.045 0.000 1.392 533 T HN 0.535 nan 8.240 nan 0.000 0.382 534 D N 1.774 122.247 120.400 0.120 0.000 2.323 534 D HA 0.067 4.707 4.640 0.000 0.000 0.209 534 D C 0.181 176.618 176.300 0.229 0.000 0.973 534 D CA 0.670 54.788 54.000 0.195 0.000 0.874 534 D CB 0.024 40.894 40.800 0.116 0.000 0.930 534 D HN 0.267 nan 8.370 nan 0.000 0.521 535 T N 3.632 118.245 114.554 0.098 0.000 2.723 535 T HA 0.107 4.457 4.350 0.000 0.000 0.297 535 T C -1.349 173.276 174.700 -0.125 0.000 0.925 535 T CA -1.301 60.791 62.100 -0.014 0.000 1.030 535 T CB 2.129 70.997 68.868 -0.000 0.000 0.905 535 T HN 0.027 nan 8.240 nan 0.000 0.502 536 P HA 0.021 nan 4.420 nan 0.000 0.218 536 P C 0.187 177.383 177.300 -0.174 0.000 1.149 536 P CA 0.648 63.462 63.100 -0.477 0.000 0.817 536 P CB 0.413 31.701 31.700 -0.687 0.000 0.785 537 A N -1.142 121.631 122.820 -0.079 0.000 2.587 537 A HA 0.780 5.100 4.320 0.000 0.000 0.293 537 A C -1.213 176.404 177.584 0.055 0.000 1.087 537 A CA -0.673 51.363 52.037 -0.001 0.000 0.692 537 A CB 1.377 20.497 19.000 0.199 0.000 1.291 537 A HN 0.077 nan 8.150 nan 0.000 0.407 538 I N -0.162 120.458 120.570 0.084 0.000 3.181 538 I HA 0.710 4.880 4.170 0.000 0.000 0.311 538 I C -1.727 174.472 176.117 0.137 0.000 1.287 538 I CA -0.869 60.474 61.300 0.071 0.000 0.958 538 I CB 2.138 40.149 38.000 0.018 0.000 1.294 538 I HN 0.635 nan 8.210 nan 0.000 0.467 539 V N 3.368 123.314 119.914 0.053 0.000 3.040 539 V HA 0.888 5.008 4.120 0.000 0.000 0.312 539 V C -0.714 175.433 176.094 0.089 0.000 1.115 539 V CA 0.219 62.552 62.300 0.054 0.000 0.998 539 V CB 2.379 34.069 31.823 -0.221 0.000 1.042 539 V HN 0.976 nan 8.190 nan 0.000 0.433 540 S N 1.885 117.712 115.700 0.212 0.000 2.661 540 S HA 0.781 5.251 4.470 0.000 0.000 0.268 540 S C -0.756 173.980 174.600 0.227 0.000 1.162 540 S CA -0.140 58.185 58.200 0.209 0.000 0.817 540 S CB 1.975 65.239 63.200 0.107 0.000 1.141 540 S HN 1.314 nan 8.310 nan 0.000 0.477 541 T N -1.143 113.479 114.554 0.112 0.000 2.906 541 T HA 0.661 5.011 4.350 0.000 0.000 0.295 541 T C -1.437 173.271 174.700 0.014 0.000 1.061 541 T CA -0.743 61.371 62.100 0.024 0.000 1.000 541 T CB 1.352 70.187 68.868 -0.055 0.000 1.103 541 T HN 0.524 nan 8.240 nan 0.000 0.486 542 D N 0.884 121.283 120.400 -0.002 0.000 2.372 542 D HA 0.383 5.023 4.640 0.000 0.000 0.243 542 D C 1.416 177.714 176.300 -0.003 0.000 1.121 542 D CA -0.138 53.864 54.000 0.003 0.000 0.898 542 D CB 1.358 42.159 40.800 0.002 0.000 1.202 542 D HN 0.786 nan 8.370 nan 0.000 0.428 543 A N 2.298 125.120 122.820 0.004 0.000 2.194 543 A HA -0.179 4.141 4.320 0.000 0.000 0.220 543 A C 1.198 178.782 177.584 0.000 0.000 1.162 543 A CA 1.385 53.423 52.037 0.003 0.000 0.674 543 A CB -0.013 18.991 19.000 0.007 0.000 0.789 543 A HN 0.461 nan 8.150 nan 0.000 0.470 544 D N -1.311 119.088 120.400 -0.002 0.000 2.454 544 D HA 0.109 4.749 4.640 0.000 0.000 0.214 544 D C 0.557 176.854 176.300 -0.006 0.000 1.088 544 D CA 0.121 54.121 54.000 -0.001 0.000 0.855 544 D CB 0.322 41.123 40.800 0.002 0.000 1.025 544 D HN 0.570 nan 8.370 nan 0.000 0.502 548 T N 1.057 115.567 114.554 -0.073 0.000 2.684 548 T HA -0.104 4.247 4.350 0.000 0.000 0.267 548 T C 1.103 175.755 174.700 -0.079 0.000 1.036 548 T CA 1.983 64.068 62.100 -0.024 0.000 1.148 548 T CB -0.552 68.382 68.868 0.109 0.000 0.863 548 T HN 0.676 nan 8.240 nan 0.000 0.436 552 K N 0.642 120.926 120.400 -0.194 0.000 2.097 552 K HA 0.053 4.373 4.320 0.000 0.000 0.206 552 K C 1.713 178.291 176.600 -0.037 0.000 1.049 552 K CA 1.524 57.762 56.287 -0.081 0.000 0.933 552 K CB -0.266 32.201 32.500 -0.054 0.000 0.717 552 K HN 0.519 nan 8.250 nan 0.000 0.442 553 L N 0.163 121.351 121.223 -0.059 0.000 1.989 553 L HA -0.211 4.129 4.340 0.000 0.000 0.211 553 L C 2.351 179.360 176.870 0.232 0.000 1.071 553 L CA 1.233 56.117 54.840 0.073 0.000 0.749 553 L CB -0.571 41.552 42.059 0.106 0.000 0.890 553 L HN 0.099 nan 8.230 nan 0.000 0.431 554 F N 0.439 120.385 119.950 -0.006 0.000 2.087 554 F HA -0.299 4.228 4.527 0.000 0.000 0.299 554 F C 2.719 178.516 175.800 -0.006 0.000 1.100 554 F CA 1.113 59.109 58.000 -0.007 0.000 1.226 554 F CB -1.687 37.307 39.000 -0.010 0.000 0.983 554 F HN 0.093 nan 8.300 nan 0.000 0.479 555 A N 0.181 123.118 122.820 0.195 0.000 1.883 555 A HA -0.072 4.248 4.320 0.000 0.000 0.217 555 A C 2.482 180.112 177.584 0.076 0.000 1.186 555 A CA 2.229 54.327 52.037 0.101 0.000 0.624 555 A CB -1.318 17.715 19.000 0.055 0.000 0.822 555 A HN 0.318 nan 8.150 nan 0.000 0.444 556 A N -0.586 122.277 122.820 0.073 0.000 2.076 556 A HA 0.203 4.523 4.320 0.000 0.000 0.220 556 A C 2.172 179.787 177.584 0.052 0.000 1.160 556 A CA 1.820 53.888 52.037 0.052 0.000 0.653 556 A CB -0.665 18.363 19.000 0.047 0.000 0.801 556 A HN 1.140 nan 8.150 nan 0.000 0.455 557 A N -1.821 121.042 122.820 0.070 0.000 2.251 557 A HA 0.432 4.752 4.320 0.000 0.000 0.209 557 A C 1.714 179.313 177.584 0.026 0.000 1.187 557 A CA 1.055 53.119 52.037 0.044 0.000 0.823 557 A CB -0.896 18.130 19.000 0.044 0.000 0.846 557 A HN 1.830 nan 8.150 nan 0.000 0.486 558 G N -1.039 107.782 108.800 0.035 0.000 2.153 558 G HA2 -0.231 3.730 3.960 0.000 0.000 0.252 558 G HA3 -0.231 3.730 3.960 0.000 0.000 0.252 558 G C 0.091 175.000 174.900 0.016 0.000 0.994 558 G CA 0.475 45.588 45.100 0.023 0.000 0.698 558 G HN 0.496 nan 8.290 nan 0.000 0.521 559 Q N -0.555 119.259 119.800 0.022 0.000 2.180 559 Q HA 0.458 4.798 4.340 0.000 0.000 0.241 559 Q C 0.371 176.389 176.000 0.030 0.000 0.970 559 Q CA -0.606 55.197 55.803 -0.001 0.000 0.919 559 Q CB 0.584 29.285 28.738 -0.061 0.000 1.222 559 Q HN 0.107 nan 8.270 nan 0.000 0.482 560 K N 1.424 121.832 120.400 0.014 0.000 2.171 560 K HA 0.177 4.497 4.320 0.000 0.000 0.274 560 K C -0.685 175.960 176.600 0.076 0.000 1.110 560 K CA -0.260 56.047 56.287 0.034 0.000 0.952 560 K CB -0.479 32.029 32.500 0.013 0.000 1.309 560 K HN 0.321 nan 8.250 nan 0.000 0.414 561 V N 5.474 125.461 119.914 0.123 0.000 2.506 561 V HA -0.065 4.055 4.120 0.000 0.000 0.296 561 V C -1.541 174.633 176.094 0.132 0.000 1.004 561 V CA -0.870 61.548 62.300 0.198 0.000 1.150 561 V CB -0.812 31.084 31.823 0.123 0.000 0.911 561 V HN 0.506 nan 8.190 nan 0.000 0.476 562 P HA 0.136 nan 4.420 nan 0.000 0.271 562 P C 0.237 177.558 177.300 0.036 0.000 1.244 562 P CA -0.427 62.727 63.100 0.091 0.000 0.793 562 P CB 0.543 32.316 31.700 0.122 0.000 0.984 563 E N -0.371 119.833 120.200 0.007 0.000 2.391 563 E HA 0.216 4.566 4.350 0.000 0.000 0.255 563 E C -1.108 175.448 176.600 -0.073 0.000 1.187 563 E CA -0.381 56.005 56.400 -0.024 0.000 0.941 563 E CB 0.417 30.105 29.700 -0.020 0.000 1.010 563 E HN 0.042 nan 8.360 nan 0.000 0.458 564 V N 4.191 124.031 119.914 -0.123 0.000 2.385 564 V HA 0.192 4.313 4.120 0.000 0.000 0.277 564 V C -0.604 175.277 176.094 -0.355 0.000 1.012 564 V CA -0.874 61.262 62.300 -0.274 0.000 0.832 564 V CB 1.228 32.823 31.823 -0.380 0.000 1.028 564 V HN 0.499 nan 8.190 nan 0.000 0.436 565 K N 4.120 124.366 120.400 -0.257 0.000 2.285 565 K HA 0.453 4.773 4.320 0.000 0.000 0.286 565 K C -0.514 175.957 176.600 -0.216 0.000 1.072 565 K CA -0.029 56.159 56.287 -0.164 0.000 0.913 565 K CB 1.034 33.493 32.500 -0.068 0.000 1.067 565 K HN 0.505 nan 8.250 nan 0.000 0.479 566 Y N 1.529 121.822 120.300 -0.012 0.000 2.356 566 Y HA 0.372 4.922 4.550 0.000 0.000 0.341 566 Y C 0.965 176.884 175.900 0.032 0.000 1.343 566 Y CA -0.649 57.453 58.100 0.003 0.000 1.570 566 Y CB 0.815 39.270 38.460 -0.008 0.000 1.558 566 Y HN 0.320 nan 8.280 nan 0.000 0.557 567 I N 1.656 122.388 120.570 0.270 0.000 2.466 567 I HA 0.092 4.263 4.170 0.000 0.000 0.279 567 I C -1.174 175.091 176.117 0.247 0.000 1.033 567 I CA -0.519 60.895 61.300 0.191 0.000 1.123 567 I CB 0.673 38.746 38.000 0.122 0.000 1.237 567 I HN 0.317 nan 8.210 nan 0.000 0.460 568 F N 6.702 126.681 119.950 0.047 0.000 2.506 568 F HA 0.247 4.774 4.527 0.000 0.000 0.371 568 F C 0.365 176.173 175.800 0.012 0.000 1.078 568 F CA -0.250 57.758 58.000 0.014 0.000 1.195 568 F CB 0.280 39.281 39.000 0.002 0.000 1.099 568 F HN 0.422 nan 8.300 nan 0.000 0.548 569 E N 6.453 126.604 120.200 -0.082 0.000 2.176 569 E HA 0.459 4.809 4.350 0.000 0.000 0.267 569 E C -1.292 175.080 176.600 -0.379 0.000 0.893 569 E CA -0.826 55.446 56.400 -0.214 0.000 0.761 569 E CB 2.107 31.763 29.700 -0.073 0.000 1.133 569 E HN 0.452 nan 8.360 nan 0.000 0.409 570 L N 2.502 123.506 121.223 -0.365 0.000 2.334 570 L HA 0.354 4.694 4.340 0.000 0.000 0.273 570 L C -0.005 176.760 176.870 -0.174 0.000 1.013 570 L CA -0.912 53.752 54.840 -0.293 0.000 0.816 570 L CB 1.080 42.997 42.059 -0.236 0.000 1.278 570 L HN 0.369 nan 8.230 nan 0.000 0.431 571 N N 3.649 122.272 118.700 -0.129 0.000 2.469 571 N HA 0.219 4.959 4.740 0.000 0.000 0.239 571 N C -1.735 173.734 175.510 -0.067 0.000 1.053 571 N CA -2.113 50.889 53.050 -0.079 0.000 0.937 571 N CB 1.031 39.509 38.487 -0.014 0.000 1.163 571 N HN 0.312 nan 8.380 nan 0.000 0.509 572 P HA -0.076 nan 4.420 nan 0.000 0.225 572 P C -0.255 177.004 177.300 -0.068 0.000 1.148 572 P CA 1.062 64.100 63.100 -0.104 0.000 0.779 572 P CB 0.498 32.158 31.700 -0.067 0.000 0.780 573 D N -2.111 118.280 120.400 -0.015 0.000 2.339 573 D HA -0.013 4.627 4.640 0.000 0.000 0.217 573 D C 0.567 176.855 176.300 -0.020 0.000 1.050 573 D CA 0.275 54.266 54.000 -0.016 0.000 0.856 573 D CB -0.300 40.504 40.800 0.006 0.000 0.922 573 D HN 0.309 nan 8.370 nan 0.000 0.518 574 H N 1.460 120.479 119.070 -0.084 0.000 2.562 574 H HA 0.090 4.646 4.556 0.000 0.000 0.314 574 H C 1.507 176.771 175.328 -0.108 0.000 1.079 574 H CA -0.394 55.608 56.048 -0.076 0.000 1.349 574 H CB 1.484 31.210 29.762 -0.059 0.000 1.432 574 H HN -0.277 nan 8.280 nan 0.000 0.479 575 V N 6.008 125.784 119.914 -0.231 0.000 2.236 575 V HA -0.391 3.729 4.120 0.000 0.000 0.255 575 V C 2.753 178.821 176.094 -0.043 0.000 1.068 575 V CA 2.217 64.438 62.300 -0.130 0.000 1.044 575 V CB -0.776 30.946 31.823 -0.168 0.000 0.653 575 V HN 0.737 nan 8.190 nan 0.000 0.448 576 L N -0.514 120.812 121.223 0.172 0.000 2.081 576 L HA -0.191 4.150 4.340 0.000 0.000 0.212 576 L C 2.401 179.151 176.870 -0.200 0.000 1.080 576 L CA 1.300 56.108 54.840 -0.054 0.000 0.754 576 L CB -0.686 41.433 42.059 0.100 0.000 0.893 576 L HN 0.258 nan 8.230 nan 0.000 0.433 577 V N -0.382 119.490 119.914 -0.070 0.000 2.379 577 V HA -0.235 3.885 4.120 0.000 0.000 0.245 577 V C 2.440 178.336 176.094 -0.330 0.000 1.044 577 V CA 1.596 63.795 62.300 -0.168 0.000 1.036 577 V CB -0.499 31.238 31.823 -0.143 0.000 0.664 577 V HN 0.411 nan 8.190 nan 0.000 0.453 578 K N 0.204 120.443 120.400 -0.268 0.000 2.002 578 K HA -0.199 4.121 4.320 0.000 0.000 0.209 578 K C 2.382 178.821 176.600 -0.269 0.000 1.048 578 K CA 1.636 57.754 56.287 -0.281 0.000 0.930 578 K CB -0.320 32.067 32.500 -0.188 0.000 0.714 578 K HN 0.260 nan 8.250 nan 0.000 0.438 579 R N 0.911 121.233 120.500 -0.297 0.000 2.170 579 R HA -0.141 4.199 4.340 0.000 0.000 0.242 579 R C 1.875 177.912 176.300 -0.439 0.000 1.145 579 R CA 1.396 57.279 56.100 -0.361 0.000 0.984 579 R CB -0.132 29.871 30.300 -0.495 0.000 0.869 579 R HN 0.213 nan 8.270 nan 0.000 0.455 580 A N -0.417 122.136 122.820 -0.445 0.000 2.169 580 A HA 0.175 4.495 4.320 0.000 0.000 0.212 580 A C 1.949 179.742 177.584 0.348 0.000 1.153 580 A CA 0.906 52.833 52.037 -0.183 0.000 0.756 580 A CB -0.094 18.883 19.000 -0.038 0.000 0.813 580 A HN 0.489 nan 8.150 nan 0.000 0.471 581 A N 0.047 122.919 122.820 0.086 0.000 1.911 581 A HA 0.010 4.330 4.320 0.000 0.000 0.212 581 A C 1.477 179.139 177.584 0.130 0.000 1.189 581 A CA 1.155 53.300 52.037 0.180 0.000 0.639 581 A CB -0.188 18.653 19.000 -0.265 0.000 0.839 581 A HN 0.380 nan 8.150 nan 0.000 0.449 582 D N 0.512 120.927 120.400 0.024 0.000 2.371 582 D HA -0.024 4.616 4.640 0.000 0.000 0.221 582 D C -0.083 176.253 176.300 0.060 0.000 0.986 582 D CA 0.704 54.717 54.000 0.020 0.000 0.899 582 D CB -0.336 40.454 40.800 -0.017 0.000 0.902 582 D HN 0.208 nan 8.370 nan 0.000 0.530 583 T N 1.750 116.378 114.554 0.123 0.000 3.182 583 T HA 0.061 4.412 4.350 0.000 0.000 0.274 583 T C 1.150 175.937 174.700 0.145 0.000 0.997 583 T CA -0.022 62.189 62.100 0.184 0.000 1.082 583 T CB 0.328 69.394 68.868 0.330 0.000 1.005 583 T HN 0.098 nan 8.240 nan 0.000 0.688 584 E N 1.224 121.467 120.200 0.072 0.000 2.478 584 E HA -0.058 4.292 4.350 0.000 0.000 0.198 584 E C 0.615 177.231 176.600 0.025 0.000 1.046 584 E CA 0.130 56.538 56.400 0.013 0.000 0.870 584 E CB 0.231 29.936 29.700 0.008 0.000 0.818 584 E HN 0.514 nan 8.360 nan 0.000 0.527 585 D N 0.634 121.089 120.400 0.091 0.000 2.345 585 D HA -0.028 4.613 4.640 0.000 0.000 0.247 585 D C 0.977 177.364 176.300 0.146 0.000 1.108 585 D CA -0.003 54.059 54.000 0.104 0.000 0.894 585 D CB 0.974 41.848 40.800 0.123 0.000 1.203 585 D HN -0.186 nan 8.370 nan 0.000 0.430 586 E N 2.777 123.043 120.200 0.110 0.000 2.006 586 E HA -0.158 4.192 4.350 0.000 0.000 0.192 586 E C 1.860 178.579 176.600 0.198 0.000 0.993 586 E CA 1.331 57.816 56.400 0.141 0.000 0.808 586 E CB -0.807 28.942 29.700 0.083 0.000 0.764 586 E HN 0.606 nan 8.360 nan 0.000 0.449 587 A N 1.846 124.744 122.820 0.131 0.000 1.859 587 A HA -0.272 4.048 4.320 0.000 0.000 0.217 587 A C 2.195 179.853 177.584 0.125 0.000 1.198 587 A CA 2.525 54.624 52.037 0.103 0.000 0.629 587 A CB -0.571 18.465 19.000 0.061 0.000 0.830 587 A HN 0.139 nan 8.150 nan 0.000 0.446 588 K N -1.090 119.401 120.400 0.153 0.000 2.160 588 K HA -0.159 4.161 4.320 0.000 0.000 0.206 588 K C 1.552 178.356 176.600 0.339 0.000 1.047 588 K CA 1.736 58.136 56.287 0.187 0.000 0.930 588 K CB -0.592 32.053 32.500 0.242 0.000 0.720 588 K HN 0.458 nan 8.250 nan 0.000 0.450 589 F N 0.239 120.322 119.950 0.222 0.000 2.084 589 F HA -0.105 4.423 4.527 0.000 0.000 0.296 589 F C 2.434 178.361 175.800 0.212 0.000 1.111 589 F CA 1.815 59.974 58.000 0.266 0.000 1.224 589 F CB -1.073 38.025 39.000 0.163 0.000 0.991 589 F HN 0.078 nan 8.300 nan 0.000 0.471 590 S N -0.331 115.465 115.700 0.161 0.000 2.420 590 S HA -0.243 4.227 4.470 0.000 0.000 0.237 590 S C 2.049 176.624 174.600 -0.043 0.000 1.023 590 S CA 1.714 59.926 58.200 0.020 0.000 0.991 590 S CB -0.582 62.667 63.200 0.081 0.000 0.792 590 S HN 0.615 nan 8.310 nan 0.000 0.488 591 E N -0.843 119.332 120.200 -0.041 0.000 2.046 591 E HA -0.110 4.240 4.350 0.000 0.000 0.190 591 E C 1.706 178.212 176.600 -0.157 0.000 0.982 591 E CA 1.219 57.532 56.400 -0.145 0.000 0.800 591 E CB -0.194 29.349 29.700 -0.261 0.000 0.756 591 E HN 0.732 nan 8.360 nan 0.000 0.449 592 W N 0.324 121.583 121.300 -0.067 0.000 2.363 592 W HA -0.175 4.485 4.660 0.000 0.000 0.296 592 W C 2.216 178.695 176.519 -0.068 0.000 1.212 592 W CA 0.342 57.657 57.345 -0.051 0.000 1.260 592 W CB -0.375 29.068 29.460 -0.029 0.000 1.131 592 W HN -0.044 nan 8.180 nan 0.000 0.530 593 V N 0.302 120.233 119.914 0.029 0.000 2.307 593 V HA -0.266 3.854 4.120 0.000 0.000 0.245 593 V C 2.279 178.385 176.094 0.019 0.000 1.045 593 V CA 1.868 64.171 62.300 0.005 0.000 1.024 593 V CB -0.820 30.895 31.823 -0.182 0.000 0.651 593 V HN 0.090 nan 8.190 nan 0.000 0.449 594 E N -0.131 120.052 120.200 -0.028 0.000 2.118 594 E HA -0.238 4.112 4.350 0.000 0.000 0.195 594 E C 2.106 178.726 176.600 0.033 0.000 0.992 594 E CA 1.278 57.659 56.400 -0.033 0.000 0.804 594 E CB -0.391 29.291 29.700 -0.031 0.000 0.741 594 E HN 0.476 nan 8.360 nan 0.000 0.458 595 L N 0.677 121.944 121.223 0.074 0.000 2.005 595 L HA -0.133 4.207 4.340 0.000 0.000 0.207 595 L C 2.346 179.348 176.870 0.220 0.000 1.072 595 L CA 1.393 56.335 54.840 0.171 0.000 0.744 595 L CB -0.469 41.633 42.059 0.072 0.000 0.895 595 L HN 0.058 nan 8.230 nan 0.000 0.433 596 L N -1.262 120.087 121.223 0.210 0.000 2.046 596 L HA -0.206 4.134 4.340 0.000 0.000 0.208 596 L C 2.490 179.436 176.870 0.127 0.000 1.077 596 L CA 0.985 55.973 54.840 0.247 0.000 0.747 596 L CB -0.673 41.613 42.059 0.379 0.000 0.896 596 L HN 0.359 nan 8.230 nan 0.000 0.432 597 L N -0.106 121.041 121.223 -0.125 0.000 2.046 597 L HA -0.239 4.101 4.340 0.000 0.000 0.208 597 L C 2.066 178.705 176.870 -0.385 0.000 1.077 597 L CA 1.928 56.386 54.840 -0.636 0.000 0.747 597 L CB -0.692 40.947 42.059 -0.701 0.000 0.896 597 L HN 0.197 nan 8.230 nan 0.000 0.432 598 D N -0.956 119.295 120.400 -0.248 0.000 2.117 598 D HA -0.188 4.452 4.640 0.000 0.000 0.198 598 D C 2.181 178.187 176.300 -0.489 0.000 0.982 598 D CA 1.069 54.833 54.000 -0.395 0.000 0.828 598 D CB -0.019 40.540 40.800 -0.401 0.000 0.967 598 D HN 0.508 nan 8.370 nan 0.000 0.464 599 Q N 0.202 119.866 119.800 -0.226 0.000 2.077 599 Q HA -0.160 4.180 4.340 0.000 0.000 0.206 599 Q C 2.155 178.068 176.000 -0.145 0.000 0.989 599 Q CA 1.654 57.385 55.803 -0.120 0.000 0.853 599 Q CB -0.105 28.682 28.738 0.082 0.000 0.907 599 Q HN 0.216 nan 8.270 nan 0.000 0.418 600 A N 0.391 123.143 122.820 -0.113 0.000 1.930 600 A HA -0.138 4.182 4.320 0.000 0.000 0.217 600 A C 2.009 179.450 177.584 -0.238 0.000 1.175 600 A CA 0.994 52.966 52.037 -0.109 0.000 0.627 600 A CB -0.542 18.462 19.000 0.007 0.000 0.815 600 A HN 0.300 nan 8.150 nan 0.000 0.443 601 L N -1.158 119.867 121.223 -0.330 0.000 2.056 601 L HA -0.132 4.208 4.340 0.000 0.000 0.207 601 L C 2.534 179.222 176.870 -0.303 0.000 1.078 601 L CA 1.012 55.624 54.840 -0.380 0.000 0.749 601 L CB -0.459 41.377 42.059 -0.373 0.000 0.901 601 L HN 0.463 nan 8.230 nan 0.000 0.433 602 L N 0.260 121.290 121.223 -0.322 0.000 2.017 602 L HA -0.136 4.204 4.340 0.000 0.000 0.208 602 L C 2.621 179.390 176.870 -0.169 0.000 1.073 602 L CA 2.027 56.706 54.840 -0.268 0.000 0.745 602 L CB -0.683 41.166 42.059 -0.351 0.000 0.894 602 L HN 0.137 nan 8.230 nan 0.000 0.432 603 A N -0.898 121.833 122.820 -0.148 0.000 1.972 603 A HA -0.240 4.080 4.320 0.000 0.000 0.219 603 A C 2.242 179.772 177.584 -0.090 0.000 1.169 603 A CA 1.792 53.774 52.037 -0.092 0.000 0.635 603 A CB -0.608 18.352 19.000 -0.066 0.000 0.810 603 A HN 0.602 nan 8.150 nan 0.000 0.446 604 E N -0.205 119.916 120.200 -0.133 0.000 2.060 604 E HA -0.046 4.304 4.350 0.000 0.000 0.189 604 E C 2.073 178.622 176.600 -0.085 0.000 0.974 604 E CA 1.215 57.543 56.400 -0.120 0.000 0.808 604 E CB -0.113 29.451 29.700 -0.226 0.000 0.768 604 E HN 0.564 nan 8.360 nan 0.000 0.453 605 R N -1.442 118.993 120.500 -0.110 0.000 2.237 605 R HA 0.283 4.623 4.340 0.000 0.000 0.195 605 R C 1.280 177.544 176.300 -0.060 0.000 0.956 605 R CA 0.574 56.635 56.100 -0.065 0.000 1.029 605 R CB 0.543 30.802 30.300 -0.068 0.000 0.972 605 R HN 0.309 nan 8.270 nan 0.000 0.493 606 G N 1.368 110.122 108.800 -0.077 0.000 2.179 606 G HA2 -0.310 3.650 3.960 0.000 0.000 0.260 606 G HA3 -0.310 3.650 3.960 0.000 0.000 0.260 606 G C 0.252 175.115 174.900 -0.061 0.000 0.977 606 G CA 0.753 45.818 45.100 -0.059 0.000 0.641 606 G HN 0.507 nan 8.290 nan 0.000 0.533 607 T N -2.374 112.132 114.554 -0.080 0.000 2.802 607 T HA 0.727 5.078 4.350 0.000 0.000 0.311 607 T C -0.853 173.783 174.700 -0.107 0.000 1.405 607 T CA -0.837 61.219 62.100 -0.075 0.000 1.016 607 T CB 2.533 71.373 68.868 -0.045 0.000 1.352 607 T HN 0.749 nan 8.240 nan 0.000 0.498 608 L N 1.126 122.290 121.223 -0.098 0.000 2.370 608 L HA 0.552 4.892 4.340 0.000 0.000 0.266 608 L C 1.366 178.200 176.870 -0.061 0.000 1.002 608 L CA -0.903 53.869 54.840 -0.114 0.000 0.818 608 L CB 2.296 44.260 42.059 -0.159 0.000 1.325 608 L HN 0.980 nan 8.230 nan 0.000 0.418 609 E N 0.539 120.707 120.200 -0.054 0.000 2.478 609 E HA -0.133 4.217 4.350 0.000 0.000 0.198 609 E C -0.285 176.305 176.600 -0.017 0.000 1.046 609 E CA 0.672 57.055 56.400 -0.029 0.000 0.870 609 E CB 0.448 30.133 29.700 -0.025 0.000 0.818 609 E HN 0.488 nan 8.360 nan 0.000 0.527 610 D N -0.852 119.540 120.400 -0.014 0.000 2.934 610 D HA 0.108 4.748 4.640 0.000 0.000 0.249 610 D C -2.249 174.075 176.300 0.039 0.000 1.293 610 D CA -1.443 52.562 54.000 0.008 0.000 0.812 610 D CB 1.006 41.811 40.800 0.008 0.000 1.439 610 D HN -0.085 nan 8.370 nan 0.000 0.555 611 P HA -0.129 nan 4.420 nan 0.000 0.214 611 P C 1.335 178.710 177.300 0.126 0.000 1.163 611 P CA 0.988 64.148 63.100 0.100 0.000 0.889 611 P CB 0.377 32.115 31.700 0.064 0.000 0.790 612 N N -0.596 118.141 118.700 0.061 0.000 2.137 612 N HA -0.162 4.578 4.740 0.000 0.000 0.190 612 N C 1.654 177.179 175.510 0.024 0.000 1.017 612 N CA 0.950 54.019 53.050 0.032 0.000 0.859 612 N CB -1.039 37.456 38.487 0.013 0.000 1.002 612 N HN 0.116 nan 8.380 nan 0.000 0.428 613 L N 0.544 121.793 121.223 0.043 0.000 2.017 613 L HA -0.053 4.287 4.340 0.000 0.000 0.208 613 L C 2.078 178.979 176.870 0.051 0.000 1.073 613 L CA 1.368 56.226 54.840 0.031 0.000 0.745 613 L CB -1.097 40.982 42.059 0.034 0.000 0.894 613 L HN 0.039 nan 8.230 nan 0.000 0.432 614 F N 0.058 119.977 119.950 -0.052 0.000 2.171 614 F HA -0.197 4.330 4.527 0.000 0.000 0.300 614 F C 2.138 177.904 175.800 -0.056 0.000 1.090 614 F CA 1.724 59.689 58.000 -0.059 0.000 1.293 614 F CB -0.361 38.605 39.000 -0.056 0.000 1.013 614 F HN 0.130 nan 8.300 nan 0.000 0.486 615 I N 0.109 120.571 120.570 -0.179 0.000 2.202 615 I HA -0.274 3.896 4.170 0.000 0.000 0.242 615 I C 2.572 178.547 176.117 -0.237 0.000 1.091 615 I CA 1.255 62.393 61.300 -0.269 0.000 1.368 615 I CB -0.545 37.397 38.000 -0.096 0.000 1.058 615 I HN 0.039 nan 8.210 nan 0.000 0.410 616 R N 0.467 120.879 120.500 -0.147 0.000 2.105 616 R HA -0.077 4.263 4.340 0.000 0.000 0.239 616 R C 1.330 177.531 176.300 -0.164 0.000 1.135 616 R CA 0.835 56.860 56.100 -0.125 0.000 0.967 616 R CB -0.267 29.986 30.300 -0.079 0.000 0.861 616 R HN 0.365 nan 8.270 nan 0.000 0.442 620 Q N 1.628 121.338 119.800 -0.149 0.000 2.002 620 Q HA 0.060 4.400 4.340 0.000 0.000 0.204 620 Q C 1.896 177.800 176.000 -0.161 0.000 0.988 620 Q CA 1.450 57.170 55.803 -0.137 0.000 0.843 620 Q CB -0.182 28.469 28.738 -0.145 0.000 0.908 620 Q HN 0.292 nan 8.270 nan 0.000 0.420 621 L N 0.509 121.584 121.223 -0.247 0.000 2.263 621 L HA -0.206 4.134 4.340 0.000 0.000 0.216 621 L C 2.214 178.987 176.870 -0.161 0.000 1.111 621 L CA 0.673 55.322 54.840 -0.318 0.000 0.773 621 L CB -0.300 41.403 42.059 -0.592 0.000 0.906 621 L HN 0.259 nan 8.230 nan 0.000 0.439 622 L N -1.679 119.472 121.223 -0.121 0.000 2.162 622 L HA -0.107 4.233 4.340 0.000 0.000 0.205 622 L C 2.253 179.103 176.870 -0.033 0.000 1.086 622 L CA 0.347 55.153 54.840 -0.057 0.000 0.778 622 L CB -0.117 41.904 42.059 -0.063 0.000 0.928 622 L HN 0.006 nan 8.230 nan 0.000 0.446 623 V N -0.509 119.376 119.914 -0.048 0.000 2.238 623 V HA -0.191 3.929 4.120 0.000 0.000 0.235 623 V C 1.620 177.706 176.094 -0.013 0.000 1.037 623 V CA 1.285 63.567 62.300 -0.030 0.000 0.991 623 V CB -0.816 30.984 31.823 -0.038 0.000 0.638 623 V HN 0.577 nan 8.190 nan 0.000 0.457 624 S N 0.000 115.690 115.700 -0.017 0.000 2.498 624 S HA 0.000 4.470 4.470 0.000 0.000 0.327 624 S CA 0.000 58.203 58.200 0.006 0.000 1.107 624 S CB 0.000 63.200 63.200 0.000 0.000 0.593 624 S HN 0.000 nan 8.310 nan 0.000 0.517