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 3ibf_1_D DATA FIRST_RESID 512 DATA SEQUENCE KIPVEADFLF AYSTVPGYYS WRSPGRGSWF VQALCSILEE HGKDLEIMQI DATA SEQUENCE LTRVNDRVAR HFESQSDDPH FHEKKQIPCV VSMLTKELYF SQ 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 512 K HA 0.000 nan 4.320 nan 0.000 0.191 512 K C 0.000 176.612 176.600 0.021 0.000 0.988 512 K CA 0.000 56.297 56.287 0.017 0.000 0.838 512 K CB 0.000 32.511 32.500 0.018 0.000 1.064 513 I N 1.445 122.030 120.570 0.026 0.000 2.608 513 I HA 0.362 4.532 4.170 -0.001 0.000 0.295 513 I C -2.359 173.783 176.117 0.042 0.000 1.049 513 I CA -1.901 59.419 61.300 0.033 0.000 1.063 513 I CB 1.178 39.198 38.000 0.033 0.000 1.248 513 I HN 0.379 nan 8.210 nan 0.000 0.424 514 P HA 0.116 nan 4.420 nan 0.000 0.271 514 P C 0.983 178.330 177.300 0.078 0.000 1.216 514 P CA -0.501 62.631 63.100 0.055 0.000 0.776 514 P CB 0.705 32.437 31.700 0.054 0.000 0.881 515 V N -0.138 119.820 119.914 0.073 0.000 2.720 515 V HA -0.144 3.975 4.120 -0.001 0.000 0.256 515 V C 1.200 177.385 176.094 0.152 0.000 1.082 515 V CA 1.560 63.920 62.300 0.101 0.000 1.101 515 V CB -0.803 31.061 31.823 0.069 0.000 0.693 515 V HN 0.378 nan 8.190 nan 0.000 0.479 516 E N 1.125 121.390 120.200 0.109 0.000 2.474 516 E HA 0.392 4.741 4.350 -0.001 0.000 0.194 516 E C 1.247 178.005 176.600 0.263 0.000 1.041 516 E CA 0.645 57.099 56.400 0.090 0.000 0.874 516 E CB 0.149 29.852 29.700 0.006 0.000 0.914 516 E HN 0.782 nan 8.360 nan 0.000 0.498 517 A N 1.552 124.508 122.820 0.226 0.000 2.448 517 A HA 0.065 4.385 4.320 -0.001 0.000 0.239 517 A C 0.348 178.067 177.584 0.224 0.000 1.080 517 A CA 0.166 52.320 52.037 0.195 0.000 0.779 517 A CB 0.107 19.172 19.000 0.108 0.000 1.026 517 A HN 0.261 nan 8.150 nan 0.000 0.499 518 D N -1.647 118.825 120.400 0.119 0.000 2.945 518 D HA -0.160 4.480 4.640 -0.001 0.000 0.225 518 D C -0.787 175.455 176.300 -0.097 0.000 1.158 518 D CA 1.363 55.364 54.000 0.001 0.000 0.805 518 D CB -1.535 39.226 40.800 -0.064 0.000 1.098 518 D HN 0.387 nan 8.370 nan 0.000 0.426 519 F N 0.151 120.058 119.950 -0.072 0.000 2.458 519 F HA 0.638 5.164 4.527 -0.001 0.000 0.330 519 F C 0.487 176.137 175.800 -0.250 0.000 1.082 519 F CA -0.813 57.062 58.000 -0.208 0.000 0.995 519 F CB 1.718 40.619 39.000 -0.165 0.000 1.170 519 F HN -0.096 nan 8.300 nan 0.000 0.478 520 L N 3.843 124.904 121.223 -0.269 0.000 2.476 520 L HA 0.581 4.920 4.340 -0.001 0.000 0.269 520 L C -1.955 174.692 176.870 -0.371 0.000 0.965 520 L CA -0.323 54.410 54.840 -0.180 0.000 0.845 520 L CB 1.046 43.057 42.059 -0.081 0.000 1.259 520 L HN 0.435 nan 8.230 nan 0.000 0.403 521 F N 4.342 124.342 119.950 0.083 0.000 2.449 521 F HA 0.689 5.215 4.527 -0.001 0.000 0.342 521 F C 0.463 176.248 175.800 -0.025 0.000 1.127 521 F CA -0.591 57.385 58.000 -0.040 0.000 0.975 521 F CB 2.025 40.990 39.000 -0.059 0.000 1.146 521 F HN 0.505 nan 8.300 nan 0.000 0.444 522 A N 4.305 127.169 122.820 0.073 0.000 2.394 522 A HA 0.601 4.921 4.320 -0.001 0.000 0.333 522 A C -1.393 176.187 177.584 -0.007 0.000 1.397 522 A CA -0.463 51.670 52.037 0.160 0.000 0.884 522 A CB -0.402 18.774 19.000 0.293 0.000 1.147 522 A HN 0.664 nan 8.150 nan 0.000 0.505 523 Y N 1.358 121.624 120.300 -0.056 0.000 2.299 523 Y HA 0.221 4.770 4.550 -0.001 0.000 0.326 523 Y C 1.899 177.370 175.900 -0.714 0.000 1.164 523 Y CA 0.546 58.489 58.100 -0.261 0.000 1.234 523 Y CB 1.447 39.814 38.460 -0.155 0.000 1.219 523 Y HN 0.791 nan 8.280 nan 0.000 0.497 524 S N -0.200 114.997 115.700 -0.838 0.000 2.447 524 S HA -0.056 4.413 4.470 -0.001 0.000 0.233 524 S C 0.711 175.032 174.600 -0.465 0.000 1.006 524 S CA 1.080 58.530 58.200 -1.251 0.000 0.957 524 S CB -0.123 62.686 63.200 -0.650 0.000 0.773 524 S HN 0.697 nan 8.310 nan 0.000 0.507 525 T N 0.749 115.158 114.554 -0.242 0.000 2.868 525 T HA 0.530 4.880 4.350 -0.001 0.000 0.306 525 T C -0.603 174.031 174.700 -0.110 0.000 1.224 525 T CA -0.390 61.636 62.100 -0.124 0.000 1.012 525 T CB 1.516 70.332 68.868 -0.087 0.000 1.221 525 T HN 0.508 nan 8.240 nan 0.000 0.499 526 V N 1.774 121.614 119.914 -0.124 0.000 3.051 526 V HA 0.519 4.639 4.120 -0.001 0.000 0.306 526 V C -2.437 173.618 176.094 -0.065 0.000 1.083 526 V CA -1.700 60.515 62.300 -0.142 0.000 1.104 526 V CB -0.541 31.150 31.823 -0.220 0.000 1.027 526 V HN 0.751 nan 8.190 nan 0.000 0.483 527 P HA 0.244 nan 4.420 nan 0.000 0.261 527 P C 0.972 178.326 177.300 0.091 0.000 1.183 527 P CA 1.877 64.930 63.100 -0.079 0.000 0.761 527 P CB 0.397 32.023 31.700 -0.124 0.000 0.785 528 G N 0.791 109.608 108.800 0.029 0.000 2.176 528 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.253 528 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.253 528 G C -0.076 174.784 174.900 -0.067 0.000 0.979 528 G CA -0.238 44.855 45.100 -0.011 0.000 0.641 528 G HN 0.420 nan 8.290 nan 0.000 0.530 529 Y N -1.183 119.077 120.300 -0.065 0.000 2.654 529 Y HA 0.731 5.280 4.550 -0.002 0.000 0.328 529 Y C 0.404 176.275 175.900 -0.047 0.000 1.174 529 Y CA -1.524 56.556 58.100 -0.033 0.000 1.293 529 Y CB 0.473 38.928 38.460 -0.008 0.000 1.464 529 Y HN 0.162 nan 8.280 nan 0.000 0.559 530 Y N -0.178 120.110 120.300 -0.021 0.000 2.419 530 Y HA 0.518 5.070 4.550 0.003 0.000 0.328 530 Y C -0.326 175.369 175.900 -0.342 0.000 1.162 530 Y CA -0.742 57.206 58.100 -0.254 0.000 1.174 530 Y CB 1.587 39.800 38.460 -0.413 0.000 1.228 530 Y HN 0.400 nan 8.280 nan 0.000 0.473 531 S N 5.032 120.187 115.700 -0.909 0.000 2.478 531 S HA 0.443 4.912 4.470 -0.001 0.000 0.312 531 S C -1.575 172.474 174.600 -0.918 0.000 1.094 531 S CA -0.570 57.231 58.200 -0.666 0.000 1.081 531 S CB 0.179 63.112 63.200 -0.445 0.000 1.007 531 S HN 0.621 nan 8.310 nan 0.000 0.475 532 W N 3.503 124.444 121.300 -0.597 0.000 2.313 532 W HA 0.646 5.308 4.660 0.003 0.000 0.328 532 W C 0.740 176.849 176.519 -0.683 0.000 1.197 532 W CA -0.620 56.253 57.345 -0.786 0.000 1.235 532 W CB 0.615 28.974 29.460 -1.836 0.000 1.158 532 W HN 0.606 nan 8.180 nan 0.000 0.578 533 R N 1.211 121.653 120.500 -0.097 0.000 2.566 533 R HA 0.438 4.777 4.340 -0.001 0.000 0.271 533 R C -1.312 175.102 176.300 0.191 0.000 1.071 533 R CA -0.509 55.618 56.100 0.045 0.000 0.915 533 R CB 1.395 31.690 30.300 -0.009 0.000 1.228 533 R HN 0.446 nan 8.270 nan 0.000 0.449 534 S N 5.259 121.119 115.700 0.267 0.000 2.475 534 S HA 0.234 4.703 4.470 -0.001 0.000 0.281 534 S C -1.928 172.774 174.600 0.170 0.000 1.198 534 S CA -1.238 57.118 58.200 0.260 0.000 1.063 534 S CB 1.776 65.161 63.200 0.308 0.000 0.972 534 S HN 0.567 nan 8.310 nan 0.000 0.486 535 P HA -0.023 nan 4.420 nan 0.000 0.221 535 P C 1.175 178.529 177.300 0.090 0.000 1.145 535 P CA 0.727 63.884 63.100 0.095 0.000 0.795 535 P CB 0.135 31.883 31.700 0.081 0.000 0.775 536 G N -1.932 106.932 108.800 0.107 0.000 2.833 536 G HA2 0.012 3.972 3.960 -0.001 0.000 0.214 536 G HA3 0.012 3.972 3.960 -0.001 0.000 0.214 536 G C 1.499 176.464 174.900 0.108 0.000 1.075 536 G CA -0.041 45.115 45.100 0.094 0.000 0.799 536 G HN 0.134 nan 8.290 nan 0.000 0.541 537 R N -0.129 120.459 120.500 0.147 0.000 2.335 537 R HA 0.346 4.686 4.340 -0.001 0.000 0.210 537 R C 1.080 177.489 176.300 0.183 0.000 0.892 537 R CA 0.606 56.807 56.100 0.169 0.000 1.048 537 R CB 0.810 31.241 30.300 0.219 0.000 1.067 537 R HN 0.390 nan 8.270 nan 0.000 0.524 538 G N 1.049 109.954 108.800 0.175 0.000 2.712 538 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.683 538 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.683 538 G C -0.280 174.752 174.900 0.219 0.000 1.320 538 G CA -0.351 44.844 45.100 0.160 0.000 0.847 538 G HN 0.257 nan 8.290 nan 0.000 0.553 539 S N -0.488 115.319 115.700 0.178 0.000 2.593 539 S HA 0.425 4.895 4.470 -0.001 0.000 0.269 539 S C 1.236 176.015 174.600 0.298 0.000 1.334 539 S CA 0.671 58.987 58.200 0.193 0.000 1.015 539 S CB 0.862 64.126 63.200 0.106 0.000 0.912 539 S HN 0.867 nan 8.310 nan 0.000 0.541 540 W N 0.864 122.119 121.300 -0.075 0.000 2.332 540 W HA -0.036 4.621 4.660 -0.006 0.000 0.321 540 W C 2.184 178.562 176.519 -0.235 0.000 1.219 540 W CA 0.108 57.151 57.345 -0.503 0.000 1.277 540 W CB -1.708 27.266 29.460 -0.809 0.000 1.161 540 W HN 0.873 nan 8.180 nan 0.000 0.476 541 F N 0.861 120.850 119.950 0.064 0.000 2.091 541 F HA -0.270 4.256 4.527 -0.002 0.000 0.299 541 F C 2.160 178.002 175.800 0.070 0.000 1.103 541 F CA 2.149 60.185 58.000 0.060 0.000 1.228 541 F CB -0.868 38.165 39.000 0.055 0.000 0.984 541 F HN -0.295 nan 8.300 nan 0.000 0.477 542 V N 0.290 120.249 119.914 0.075 0.000 2.358 542 V HA -0.303 3.816 4.120 -0.001 0.000 0.246 542 V C 2.337 178.418 176.094 -0.021 0.000 1.047 542 V CA 2.130 64.404 62.300 -0.045 0.000 1.035 542 V CB -0.855 31.006 31.823 0.063 0.000 0.658 542 V HN 0.383 nan 8.190 nan 0.000 0.452 543 Q N 0.005 119.857 119.800 0.086 0.000 2.014 543 Q HA -0.255 4.085 4.340 -0.001 0.000 0.207 543 Q C 2.462 178.518 176.000 0.093 0.000 0.993 543 Q CA 2.130 58.013 55.803 0.134 0.000 0.850 543 Q CB -0.507 28.404 28.738 0.289 0.000 0.916 543 Q HN 0.665 nan 8.270 nan 0.000 0.417 544 A N 0.859 123.746 122.820 0.112 0.000 1.865 544 A HA -0.220 4.100 4.320 -0.001 0.000 0.217 544 A C 2.078 179.639 177.584 -0.039 0.000 1.191 544 A CA 1.524 53.609 52.037 0.081 0.000 0.623 544 A CB -0.908 18.171 19.000 0.132 0.000 0.826 544 A HN 0.360 nan 8.150 nan 0.000 0.444 545 L N 0.055 121.164 121.223 -0.190 0.000 1.971 545 L HA -0.237 4.102 4.340 -0.001 0.000 0.215 545 L C 2.566 179.370 176.870 -0.111 0.000 1.072 545 L CA 2.493 57.190 54.840 -0.239 0.000 0.758 545 L CB -1.112 40.664 42.059 -0.471 0.000 0.889 545 L HN 0.495 nan 8.230 nan 0.000 0.433 546 C N -1.165 118.080 119.300 -0.091 0.000 2.403 546 C HA -0.181 4.278 4.460 -0.001 0.000 0.277 546 C C 3.243 178.216 174.990 -0.027 0.000 1.248 546 C CA 1.248 60.236 59.018 -0.050 0.000 1.762 546 C CB -1.221 26.500 27.740 -0.032 0.000 2.014 546 C HN 0.798 nan 8.230 nan 0.000 0.486 547 S N 0.797 116.489 115.700 -0.014 0.000 2.351 547 S HA -0.126 4.344 4.470 -0.001 0.000 0.220 547 S C 1.774 176.374 174.600 0.001 0.000 1.035 547 S CA 1.693 59.888 58.200 -0.008 0.000 1.031 547 S CB -0.269 62.931 63.200 -0.001 0.000 0.928 547 S HN 0.439 nan 8.310 nan 0.000 0.433 548 I N 1.834 122.419 120.570 0.026 0.000 2.264 548 I HA -0.137 4.033 4.170 -0.001 0.000 0.248 548 I C 2.393 178.558 176.117 0.081 0.000 1.111 548 I CA 1.173 62.525 61.300 0.086 0.000 1.382 548 I CB -1.589 36.462 38.000 0.086 0.000 1.060 548 I HN 0.368 nan 8.210 nan 0.000 0.418 549 L N 0.333 121.576 121.223 0.035 0.000 2.093 549 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 549 L C 2.591 179.465 176.870 0.006 0.000 1.085 549 L CA 1.192 56.053 54.840 0.036 0.000 0.755 549 L CB -0.431 41.627 42.059 -0.002 0.000 0.904 549 L HN 0.284 nan 8.230 nan 0.000 0.435 550 E N -0.119 120.066 120.200 -0.024 0.000 2.033 550 E HA -0.303 4.047 4.350 -0.001 0.000 0.199 550 E C 2.029 178.582 176.600 -0.078 0.000 1.011 550 E CA 1.668 58.041 56.400 -0.045 0.000 0.815 550 E CB -0.052 29.620 29.700 -0.047 0.000 0.755 550 E HN 0.318 nan 8.360 nan 0.000 0.451 551 E N 0.214 120.335 120.200 -0.132 0.000 2.031 551 E HA -0.157 4.192 4.350 -0.001 0.000 0.193 551 E C 1.482 177.807 176.600 -0.459 0.000 0.994 551 E CA 1.427 57.628 56.400 -0.332 0.000 0.800 551 E CB 0.080 29.513 29.700 -0.445 0.000 0.752 551 E HN 0.365 nan 8.360 nan 0.000 0.447 552 H N -2.109 116.980 119.070 0.032 0.000 2.893 552 H HA 0.306 4.861 4.556 -0.001 0.000 0.270 552 H C 1.582 176.960 175.328 0.083 0.000 1.095 552 H CA 0.458 56.537 56.048 0.051 0.000 1.186 552 H CB 0.579 30.367 29.762 0.044 0.000 1.562 552 H HN 0.280 nan 8.280 nan 0.000 0.536 553 G N 1.742 110.642 108.800 0.167 0.000 2.550 553 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.222 553 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.222 553 G C 1.532 176.597 174.900 0.274 0.000 1.113 553 G CA 0.730 45.957 45.100 0.213 0.000 0.748 553 G HN 0.304 nan 8.290 nan 0.000 0.585 554 K N 0.057 120.573 120.400 0.194 0.000 2.374 554 K HA 0.150 4.470 4.320 -0.001 0.000 0.196 554 K C 0.402 177.115 176.600 0.190 0.000 1.023 554 K CA 0.805 57.208 56.287 0.194 0.000 1.103 554 K CB 0.488 33.060 32.500 0.120 0.000 0.848 554 K HN 0.554 nan 8.250 nan 0.000 0.528 555 D N -0.693 119.833 120.400 0.210 0.000 2.562 555 D HA 0.125 4.765 4.640 -0.001 0.000 0.246 555 D C -0.233 176.224 176.300 0.261 0.000 1.347 555 D CA -0.294 53.831 54.000 0.207 0.000 0.800 555 D CB 0.324 41.213 40.800 0.149 0.000 1.111 555 D HN -0.102 nan 8.370 nan 0.000 0.508 556 L N 0.629 121.999 121.223 0.244 0.000 2.381 556 L HA 0.420 4.760 4.340 -0.001 0.000 0.268 556 L C -0.020 176.788 176.870 -0.102 0.000 0.997 556 L CA -1.072 53.845 54.840 0.128 0.000 0.818 556 L CB 2.504 44.594 42.059 0.051 0.000 1.310 556 L HN 0.064 nan 8.230 nan 0.000 0.416 557 E N 1.424 121.405 120.200 -0.366 0.000 2.383 557 E HA -0.012 4.337 4.350 -0.001 0.000 0.264 557 E C 0.790 177.138 176.600 -0.420 0.000 1.050 557 E CA -0.101 55.804 56.400 -0.825 0.000 0.896 557 E CB 1.347 30.615 29.700 -0.721 0.000 0.982 557 E HN 0.531 nan 8.360 nan 0.000 0.424 558 I N 4.244 124.541 120.570 -0.455 0.000 2.185 558 I HA -0.348 3.822 4.170 -0.001 0.000 0.246 558 I C 1.919 177.960 176.117 -0.128 0.000 1.088 558 I CA 1.664 62.808 61.300 -0.259 0.000 1.347 558 I CB -0.061 37.774 38.000 -0.275 0.000 1.041 558 I HN 0.574 nan 8.210 nan 0.000 0.415 559 M N -0.751 118.768 119.600 -0.135 0.000 2.296 559 M HA -0.172 4.307 4.480 -0.001 0.000 0.265 559 M C 2.190 178.463 176.300 -0.045 0.000 1.064 559 M CA 1.474 56.737 55.300 -0.063 0.000 1.109 559 M CB -1.236 31.330 32.600 -0.057 0.000 1.396 559 M HN 0.413 nan 8.290 nan 0.000 0.430 560 Q N 0.007 119.762 119.800 -0.075 0.000 2.083 560 Q HA -0.054 4.286 4.340 -0.001 0.000 0.198 560 Q C 2.160 178.140 176.000 -0.033 0.000 0.969 560 Q CA 1.121 56.892 55.803 -0.054 0.000 0.838 560 Q CB -0.067 28.630 28.738 -0.070 0.000 0.900 560 Q HN 0.452 nan 8.270 nan 0.000 0.436 561 I N 0.684 121.236 120.570 -0.029 0.000 2.163 561 I HA -0.307 3.863 4.170 -0.001 0.000 0.243 561 I C 2.075 178.210 176.117 0.030 0.000 1.085 561 I CA 1.229 62.537 61.300 0.013 0.000 1.347 561 I CB -0.154 37.872 38.000 0.043 0.000 1.044 561 I HN 0.200 nan 8.210 nan 0.000 0.408 562 L N -0.429 120.816 121.223 0.037 0.000 2.217 562 L HA -0.128 4.212 4.340 -0.001 0.000 0.211 562 L C 2.465 179.387 176.870 0.087 0.000 1.107 562 L CA 1.038 55.925 54.840 0.079 0.000 0.783 562 L CB -0.713 41.407 42.059 0.102 0.000 0.919 562 L HN 0.236 nan 8.230 nan 0.000 0.442 563 T N -0.676 113.909 114.554 0.052 0.000 2.857 563 T HA -0.098 4.252 4.350 -0.001 0.000 0.266 563 T C 2.028 176.759 174.700 0.053 0.000 1.048 563 T CA 0.952 63.082 62.100 0.051 0.000 1.139 563 T CB -0.057 68.826 68.868 0.025 0.000 0.874 563 T HN 0.290 nan 8.240 nan 0.000 0.455 564 R N 0.528 121.050 120.500 0.037 0.000 2.092 564 R HA 0.006 4.346 4.340 -0.001 0.000 0.231 564 R C 2.418 178.759 176.300 0.069 0.000 1.119 564 R CA 0.850 56.972 56.100 0.037 0.000 0.970 564 R CB -0.603 29.704 30.300 0.012 0.000 0.864 564 R HN 0.264 nan 8.270 nan 0.000 0.440 565 V N 1.782 121.743 119.914 0.078 0.000 2.427 565 V HA -0.204 3.916 4.120 -0.001 0.000 0.248 565 V C 1.686 177.879 176.094 0.165 0.000 1.051 565 V CA 1.562 63.921 62.300 0.098 0.000 1.048 565 V CB -0.536 31.317 31.823 0.050 0.000 0.666 565 V HN 0.288 nan 8.190 nan 0.000 0.456 566 N N 0.415 119.211 118.700 0.162 0.000 2.120 566 N HA -0.175 4.565 4.740 -0.001 0.000 0.188 566 N C 1.669 177.266 175.510 0.145 0.000 1.024 566 N CA 1.750 54.900 53.050 0.167 0.000 0.852 566 N CB -0.438 38.125 38.487 0.127 0.000 1.003 566 N HN 0.532 nan 8.380 nan 0.000 0.424 567 D N 0.105 120.573 120.400 0.114 0.000 2.117 567 D HA -0.099 4.541 4.640 -0.001 0.000 0.197 567 D C 2.039 178.417 176.300 0.131 0.000 0.987 567 D CA 0.812 54.872 54.000 0.100 0.000 0.829 567 D CB 0.089 40.929 40.800 0.067 0.000 0.961 567 D HN 0.048 nan 8.370 nan 0.000 0.460 568 R N -0.193 120.397 120.500 0.150 0.000 2.073 568 R HA -0.076 4.263 4.340 -0.001 0.000 0.234 568 R C 2.156 178.674 176.300 0.363 0.000 1.134 568 R CA 1.366 57.589 56.100 0.204 0.000 0.952 568 R CB -0.692 29.717 30.300 0.181 0.000 0.850 568 R HN 0.099 nan 8.270 nan 0.000 0.433 569 V N 0.671 120.790 119.914 0.340 0.000 2.427 569 V HA -0.155 3.964 4.120 -0.001 0.000 0.248 569 V C 2.316 178.609 176.094 0.333 0.000 1.051 569 V CA 1.815 64.326 62.300 0.352 0.000 1.048 569 V CB -0.759 31.236 31.823 0.287 0.000 0.666 569 V HN 0.559 nan 8.190 nan 0.000 0.456 570 A N -0.174 122.791 122.820 0.242 0.000 1.898 570 A HA -0.145 4.175 4.320 -0.001 0.000 0.216 570 A C 2.379 180.046 177.584 0.139 0.000 1.181 570 A CA 1.535 53.680 52.037 0.179 0.000 0.620 570 A CB -0.260 18.817 19.000 0.128 0.000 0.819 570 A HN 0.528 nan 8.150 nan 0.000 0.442 571 R N -2.239 118.341 120.500 0.133 0.000 2.005 571 R HA 0.062 4.402 4.340 -0.001 0.000 0.213 571 R C 2.230 178.544 176.300 0.023 0.000 1.308 571 R CA 0.846 56.988 56.100 0.070 0.000 1.022 571 R CB -0.857 29.480 30.300 0.061 0.000 0.883 571 R HN 0.611 nan 8.270 nan 0.000 0.470 572 H N 0.234 119.252 119.070 -0.087 0.000 2.444 572 H HA -0.145 4.413 4.556 0.003 0.000 0.294 572 H C -0.385 174.591 175.328 -0.588 0.000 1.125 572 H CA 1.371 57.216 56.048 -0.338 0.000 1.230 572 H CB -0.098 29.380 29.762 -0.473 0.000 1.361 572 H HN -0.062 nan 8.280 nan 0.000 0.508 573 F N -0.486 119.149 119.950 -0.523 0.000 2.483 573 F HA 0.491 5.017 4.527 -0.002 0.000 0.329 573 F C -0.072 175.295 175.800 -0.721 0.000 1.064 573 F CA -0.852 56.554 58.000 -0.990 0.000 0.986 573 F CB 1.602 39.407 39.000 -1.992 0.000 1.218 573 F HN 0.013 nan 8.300 nan 0.000 0.484 574 E N 0.594 120.500 120.200 -0.489 0.000 2.506 574 E HA 0.233 4.583 4.350 -0.001 0.000 0.308 574 E C -1.295 175.246 176.600 -0.099 0.000 0.931 574 E CA -0.403 55.897 56.400 -0.166 0.000 0.800 574 E CB 1.469 31.062 29.700 -0.178 0.000 1.292 574 E HN 0.706 nan 8.360 nan 0.000 0.401 575 S N 3.284 118.912 115.700 -0.120 0.000 2.596 575 S HA 0.249 4.719 4.470 -0.001 0.000 0.260 575 S C -0.133 174.323 174.600 -0.240 0.000 1.336 575 S CA -0.260 57.743 58.200 -0.329 0.000 0.993 575 S CB 0.834 63.207 63.200 -1.378 0.000 0.923 575 S HN 0.516 nan 8.310 nan 0.000 0.567 576 Q N -0.043 119.724 119.800 -0.055 0.000 3.068 576 Q HA 0.462 4.802 4.340 -0.001 0.000 0.209 576 Q C -1.472 174.702 176.000 0.290 0.000 0.802 576 Q CA -0.461 55.437 55.803 0.159 0.000 0.848 576 Q CB 0.420 29.232 28.738 0.123 0.000 1.459 576 Q HN 0.492 nan 8.270 nan 0.000 0.455 577 S N 1.018 116.934 115.700 0.360 0.000 2.718 577 S HA 0.264 4.733 4.470 -0.001 0.000 0.300 577 S C 0.070 174.750 174.600 0.134 0.000 1.117 577 S CA -0.588 57.744 58.200 0.220 0.000 1.002 577 S CB 1.321 64.650 63.200 0.214 0.000 1.092 577 S HN 0.578 nan 8.310 nan 0.000 0.542 578 D N 1.026 121.465 120.400 0.064 0.000 2.149 578 D HA -0.084 4.555 4.640 -0.001 0.000 0.198 578 D C 0.394 176.705 176.300 0.019 0.000 0.990 578 D CA 1.077 55.083 54.000 0.010 0.000 0.839 578 D CB -0.015 40.792 40.800 0.012 0.000 0.948 578 D HN 0.409 nan 8.370 nan 0.000 0.460 579 D N -0.005 120.445 120.400 0.083 0.000 2.383 579 D HA -0.004 4.636 4.640 -0.001 0.000 0.252 579 D C -1.405 175.025 176.300 0.216 0.000 1.166 579 D CA -1.660 52.430 54.000 0.150 0.000 0.879 579 D CB 1.579 42.500 40.800 0.201 0.000 1.164 579 D HN 0.007 nan 8.370 nan 0.000 0.462 580 P HA -0.159 nan 4.420 nan 0.000 0.221 580 P C 1.312 178.779 177.300 0.278 0.000 1.150 580 P CA 1.117 64.324 63.100 0.179 0.000 0.800 580 P CB 0.152 31.908 31.700 0.093 0.000 0.787 581 H N -0.992 118.180 119.070 0.169 0.000 2.387 581 H HA -0.051 4.503 4.556 -0.003 0.000 0.299 581 H C 0.767 176.089 175.328 -0.011 0.000 1.090 581 H CA 0.908 56.993 56.048 0.061 0.000 1.332 581 H CB -0.129 29.666 29.762 0.055 0.000 1.386 581 H HN 0.030 nan 8.280 nan 0.000 0.516 582 F N -0.340 119.726 119.950 0.193 0.000 2.639 582 F HA 0.139 4.662 4.527 -0.006 0.000 0.300 582 F C 0.156 176.089 175.800 0.221 0.000 1.109 582 F CA -0.207 57.921 58.000 0.213 0.000 1.335 582 F CB -0.077 39.042 39.000 0.198 0.000 1.014 582 F HN 0.164 nan 8.300 nan 0.000 0.537 583 H N 0.797 119.995 119.070 0.213 0.000 2.502 583 H HA 0.246 4.808 4.556 0.009 0.000 0.327 583 H C 0.293 175.646 175.328 0.042 0.000 1.099 583 H CA -0.588 55.522 56.048 0.102 0.000 1.323 583 H CB 0.419 30.238 29.762 0.096 0.000 1.450 583 H HN 0.247 nan 8.280 nan 0.000 0.502 584 E N 2.032 121.919 120.200 -0.521 0.000 2.252 584 E HA -0.211 4.138 4.350 -0.001 0.000 0.218 584 E C -0.594 175.918 176.600 -0.145 0.000 1.253 584 E CA 0.282 56.459 56.400 -0.371 0.000 0.705 584 E CB -0.575 28.911 29.700 -0.357 0.000 1.172 584 E HN 0.411 nan 8.360 nan 0.000 0.369 585 K N 0.962 121.271 120.400 -0.151 0.000 2.118 585 K HA 0.462 4.782 4.320 -0.001 0.000 0.254 585 K C 0.481 177.121 176.600 0.066 0.000 0.961 585 K CA -0.686 55.609 56.287 0.012 0.000 0.876 585 K CB 1.185 33.806 32.500 0.202 0.000 1.077 585 K HN -0.077 nan 8.250 nan 0.000 0.440 586 K N 1.176 121.704 120.400 0.213 0.000 2.258 586 K HA 0.401 4.720 4.320 -0.001 0.000 0.236 586 K C -0.521 176.337 176.600 0.431 0.000 1.008 586 K CA -0.735 55.729 56.287 0.296 0.000 0.869 586 K CB 1.608 34.219 32.500 0.184 0.000 1.171 586 K HN 0.521 nan 8.250 nan 0.000 0.447 587 Q N 0.820 120.897 119.800 0.463 0.000 2.345 587 Q HA 0.507 4.847 4.340 -0.001 0.000 0.275 587 Q C -1.777 174.375 176.000 0.253 0.000 1.063 587 Q CA -0.807 55.235 55.803 0.398 0.000 0.819 587 Q CB 2.033 31.106 28.738 0.559 0.000 1.356 587 Q HN 0.478 nan 8.270 nan 0.000 0.418 588 I N 4.616 125.254 120.570 0.114 0.000 2.468 588 I HA 0.495 4.665 4.170 -0.001 0.000 0.285 588 I C -2.741 173.395 176.117 0.032 0.000 1.039 588 I CA -2.271 59.072 61.300 0.072 0.000 1.074 588 I CB 1.935 39.934 38.000 -0.001 0.000 1.228 588 I HN 0.490 nan 8.210 nan 0.000 0.436 589 P HA 0.212 nan 4.420 nan 0.000 0.274 589 P C -1.328 175.987 177.300 0.025 0.000 1.260 589 P CA -0.379 62.734 63.100 0.022 0.000 0.793 589 P CB 0.501 32.311 31.700 0.184 0.000 1.048 590 C N 1.350 120.666 119.300 0.027 0.000 2.551 590 C HA 0.560 5.019 4.460 -0.001 0.000 0.332 590 C C -1.065 174.027 174.990 0.170 0.000 1.139 590 C CA -0.350 58.707 59.018 0.066 0.000 1.328 590 C CB 0.006 27.743 27.740 -0.006 0.000 1.903 590 C HN 0.270 nan 8.230 nan 0.000 0.459 591 V N 6.425 126.434 119.914 0.158 0.000 2.459 591 V HA 0.618 4.738 4.120 -0.001 0.000 0.295 591 V C -0.259 175.953 176.094 0.196 0.000 1.029 591 V CA -0.428 61.989 62.300 0.195 0.000 0.874 591 V CB 1.676 33.588 31.823 0.148 0.000 0.985 591 V HN 0.712 nan 8.190 nan 0.000 0.438 592 V N 3.440 123.521 119.914 0.278 0.000 2.444 592 V HA 0.550 4.670 4.120 -0.001 0.000 0.294 592 V C -0.008 176.249 176.094 0.273 0.000 1.022 592 V CA -0.225 62.238 62.300 0.272 0.000 0.850 592 V CB 1.725 33.756 31.823 0.348 0.000 0.992 592 V HN 0.861 nan 8.190 nan 0.000 0.426 593 S N 4.253 120.061 115.700 0.179 0.000 2.473 593 S HA 0.721 5.191 4.470 -0.001 0.000 0.307 593 S C -0.020 174.660 174.600 0.132 0.000 1.094 593 S CA -0.552 57.732 58.200 0.139 0.000 1.070 593 S CB 1.360 64.608 63.200 0.078 0.000 1.019 593 S HN 0.653 nan 8.310 nan 0.000 0.480 594 M N 4.468 124.153 119.600 0.142 0.000 2.416 594 M HA 0.427 4.906 4.480 -0.001 0.000 0.337 594 M C -0.519 175.837 176.300 0.093 0.000 1.074 594 M CA 0.106 55.487 55.300 0.136 0.000 0.968 594 M CB 0.366 33.091 32.600 0.208 0.000 1.472 594 M HN 0.486 nan 8.290 nan 0.000 0.539 595 L N 0.133 121.388 121.223 0.054 0.000 2.467 595 L HA 0.214 4.553 4.340 -0.001 0.000 0.270 595 L C 1.202 178.081 176.870 0.015 0.000 1.205 595 L CA 0.200 55.048 54.840 0.014 0.000 0.828 595 L CB 0.472 42.518 42.059 -0.021 0.000 1.101 595 L HN 0.379 nan 8.230 nan 0.000 0.479 596 T N -2.970 111.587 114.554 0.004 0.000 3.040 596 T HA 0.289 4.639 4.350 -0.001 0.000 0.266 596 T C 0.343 175.041 174.700 -0.002 0.000 1.005 596 T CA -0.361 61.743 62.100 0.007 0.000 0.906 596 T CB 0.355 69.231 68.868 0.013 0.000 1.082 596 T HN 0.362 nan 8.240 nan 0.000 0.531 597 K N 1.062 121.452 120.400 -0.016 0.000 2.522 597 K HA 0.470 4.790 4.320 -0.001 0.000 0.275 597 K C -1.084 175.489 176.600 -0.044 0.000 1.006 597 K CA -0.552 55.724 56.287 -0.018 0.000 0.890 597 K CB 2.022 34.514 32.500 -0.014 0.000 1.475 597 K HN 0.250 nan 8.250 nan 0.000 0.441 598 E N 0.990 121.167 120.200 -0.038 0.000 2.301 598 E HA 0.281 4.631 4.350 -0.001 0.000 0.275 598 E C -0.615 175.892 176.600 -0.155 0.000 1.030 598 E CA -0.817 55.522 56.400 -0.103 0.000 0.852 598 E CB 0.947 30.621 29.700 -0.043 0.000 1.060 598 E HN 0.121 nan 8.360 nan 0.000 0.401 599 L N 3.831 124.859 121.223 -0.325 0.000 2.305 599 L HA 0.366 4.706 4.340 -0.001 0.000 0.284 599 L C -1.797 174.679 176.870 -0.656 0.000 1.013 599 L CA -0.506 54.102 54.840 -0.386 0.000 0.819 599 L CB 0.306 42.132 42.059 -0.388 0.000 1.227 599 L HN 0.412 nan 8.230 nan 0.000 0.417 600 Y N 4.696 124.806 120.300 -0.316 0.000 2.409 600 Y HA 0.383 4.933 4.550 -0.000 0.000 0.343 600 Y C 0.094 175.837 175.900 -0.261 0.000 0.973 600 Y CA -0.347 57.585 58.100 -0.280 0.000 1.064 600 Y CB 1.604 39.993 38.460 -0.118 0.000 1.207 600 Y HN 0.515 nan 8.280 nan 0.000 0.452 601 F N 0.123 120.151 119.950 0.131 0.000 2.773 601 F HA 0.094 4.621 4.527 -0.001 0.000 0.304 601 F C 1.052 176.893 175.800 0.068 0.000 1.129 601 F CA -0.183 57.858 58.000 0.068 0.000 1.378 601 F CB -0.367 38.654 39.000 0.035 0.000 1.095 601 F HN 0.347 nan 8.300 nan 0.000 0.565 602 S N -2.173 113.661 115.700 0.225 0.000 2.823 602 S HA 0.698 5.168 4.470 -0.001 0.000 0.316 602 S C -0.378 174.266 174.600 0.073 0.000 1.116 602 S CA -0.805 57.475 58.200 0.133 0.000 0.911 602 S CB 1.786 65.051 63.200 0.108 0.000 1.276 602 S HN 0.020 nan 8.310 nan 0.000 0.565 603 Q N 0.000 119.820 119.800 0.033 0.000 2.315 603 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 603 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 603 Q CB 0.000 28.715 28.738 -0.038 0.000 1.108 603 Q HN 0.000 nan 8.270 nan 0.000 0.481