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 2qlj_1_D DATA FIRST_RESID 511 DATA SEQUENCE YKIPVEADFL FAYSTVPGYY SWRSPGRGSW FVQALCSILE EHGKDLEIMQ DATA SEQUENCE ILTRVNDRVA RHFESQSDDP HFHEKKQIPC VVSMLTKELY FSQ 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 511 Y HA 0.000 nan 4.550 nan 0.000 0.201 511 Y C 0.000 175.907 175.900 0.012 0.000 1.272 511 Y CA 0.000 58.106 58.100 0.010 0.000 1.940 511 Y CB 0.000 38.466 38.460 0.009 0.000 1.050 512 K N 0.843 121.180 120.400 -0.105 0.000 2.245 512 K HA 0.630 4.950 4.320 0.000 0.000 0.234 512 K C -1.709 174.864 176.600 -0.046 0.000 1.021 512 K CA -0.899 55.275 56.287 -0.187 0.000 0.898 512 K CB 2.204 34.574 32.500 -0.218 0.000 1.163 512 K HN 0.125 nan 8.250 nan 0.000 0.459 513 I N 1.429 121.971 120.570 -0.046 0.000 2.686 513 I HA 0.269 4.439 4.170 0.000 0.000 0.295 513 I C -2.423 173.700 176.117 0.009 0.000 1.114 513 I CA -2.281 59.016 61.300 -0.005 0.000 1.038 513 I CB 1.684 39.681 38.000 -0.004 0.000 1.238 513 I HN 0.426 nan 8.210 nan 0.000 0.420 514 P HA 0.131 nan 4.420 nan 0.000 0.268 514 P C 0.949 178.287 177.300 0.064 0.000 1.205 514 P CA -0.406 62.719 63.100 0.042 0.000 0.771 514 P CB 0.577 32.306 31.700 0.048 0.000 0.858 515 V N 0.086 120.037 119.914 0.062 0.000 2.626 515 V HA -0.137 3.983 4.120 0.000 0.000 0.252 515 V C 1.171 177.362 176.094 0.161 0.000 1.067 515 V CA 1.503 63.858 62.300 0.093 0.000 1.081 515 V CB -0.815 31.045 31.823 0.062 0.000 0.686 515 V HN 0.405 nan 8.190 nan 0.000 0.468 516 E N 1.371 121.641 120.200 0.116 0.000 2.489 516 E HA 0.377 4.727 4.350 0.000 0.000 0.193 516 E C 1.079 177.848 176.600 0.283 0.000 1.057 516 E CA 0.647 57.115 56.400 0.114 0.000 0.866 516 E CB 0.157 29.857 29.700 0.001 0.000 0.916 516 E HN 0.786 nan 8.360 nan 0.000 0.500 517 A N 1.544 124.510 122.820 0.244 0.000 2.351 517 A HA 0.198 4.518 4.320 0.000 0.000 0.257 517 A C 0.261 177.978 177.584 0.221 0.000 1.087 517 A CA -0.146 52.016 52.037 0.208 0.000 0.798 517 A CB 0.276 19.342 19.000 0.110 0.000 1.033 517 A HN 0.200 nan 8.150 nan 0.000 0.488 518 D N -1.357 119.129 120.400 0.144 0.000 3.017 518 D HA -0.146 4.494 4.640 0.000 0.000 0.220 518 D C -0.835 175.432 176.300 -0.055 0.000 1.141 518 D CA 1.234 55.249 54.000 0.024 0.000 0.848 518 D CB -1.656 39.110 40.800 -0.057 0.000 1.102 518 D HN 0.395 nan 8.370 nan 0.000 0.427 519 F N 0.274 120.255 119.950 0.051 0.000 2.450 519 F HA 0.642 5.170 4.527 0.000 0.000 0.332 519 F C 0.509 176.354 175.800 0.074 0.000 1.093 519 F CA -0.767 57.258 58.000 0.042 0.000 1.003 519 F CB 1.669 40.795 39.000 0.211 0.000 1.151 519 F HN -0.099 nan 8.300 nan 0.000 0.474 520 L N 3.644 124.936 121.223 0.114 0.000 2.438 520 L HA 0.597 4.937 4.340 0.000 0.000 0.270 520 L C -1.906 174.956 176.870 -0.014 0.000 0.972 520 L CA -0.373 54.549 54.840 0.137 0.000 0.831 520 L CB 1.136 43.223 42.059 0.047 0.000 1.273 520 L HN 0.411 nan 8.230 nan 0.000 0.405 521 F N 4.021 124.012 119.950 0.069 0.000 2.449 521 F HA 0.683 5.210 4.527 0.000 0.000 0.342 521 F C 0.368 176.142 175.800 -0.043 0.000 1.127 521 F CA -0.608 57.359 58.000 -0.054 0.000 0.975 521 F CB 2.117 41.066 39.000 -0.084 0.000 1.146 521 F HN 0.480 nan 8.300 nan 0.000 0.444 522 A N 4.389 127.237 122.820 0.045 0.000 2.394 522 A HA 0.614 4.934 4.320 0.000 0.000 0.333 522 A C -1.456 176.112 177.584 -0.026 0.000 1.397 522 A CA -0.449 51.678 52.037 0.149 0.000 0.884 522 A CB -0.424 18.756 19.000 0.300 0.000 1.147 522 A HN 0.649 nan 8.150 nan 0.000 0.505 523 Y N 1.305 121.566 120.300 -0.066 0.000 2.299 523 Y HA 0.224 4.775 4.550 0.000 0.000 0.326 523 Y C 1.888 177.333 175.900 -0.758 0.000 1.164 523 Y CA 0.542 58.470 58.100 -0.286 0.000 1.234 523 Y CB 1.451 39.824 38.460 -0.144 0.000 1.219 523 Y HN 0.783 nan 8.280 nan 0.000 0.497 524 S N -0.335 114.824 115.700 -0.902 0.000 2.447 524 S HA -0.057 4.413 4.470 0.000 0.000 0.233 524 S C 0.714 175.076 174.600 -0.396 0.000 1.006 524 S CA 1.024 58.525 58.200 -1.165 0.000 0.957 524 S CB -0.134 62.694 63.200 -0.621 0.000 0.773 524 S HN 0.704 nan 8.310 nan 0.000 0.507 525 T N 0.679 115.107 114.554 -0.211 0.000 2.868 525 T HA 0.534 4.885 4.350 0.000 0.000 0.306 525 T C -0.474 174.168 174.700 -0.096 0.000 1.224 525 T CA -0.372 61.664 62.100 -0.107 0.000 1.012 525 T CB 1.457 70.281 68.868 -0.075 0.000 1.221 525 T HN 0.502 nan 8.240 nan 0.000 0.499 526 V N 1.511 121.365 119.914 -0.100 0.000 3.185 526 V HA 0.576 4.696 4.120 0.000 0.000 0.305 526 V C -2.441 173.621 176.094 -0.053 0.000 1.090 526 V CA -1.641 60.593 62.300 -0.109 0.000 1.107 526 V CB -0.622 31.111 31.823 -0.151 0.000 1.061 526 V HN 0.761 nan 8.190 nan 0.000 0.480 527 P HA 0.305 nan 4.420 nan 0.000 0.266 527 P C 0.949 178.299 177.300 0.084 0.000 1.195 527 P CA 1.645 64.705 63.100 -0.067 0.000 0.768 527 P CB 0.630 32.265 31.700 -0.108 0.000 0.838 528 G N 0.139 108.937 108.800 -0.004 0.000 2.179 528 G HA2 -0.258 3.702 3.960 0.000 0.000 0.260 528 G HA3 -0.258 3.702 3.960 0.000 0.000 0.260 528 G C -0.197 174.563 174.900 -0.234 0.000 0.977 528 G CA -0.098 44.945 45.100 -0.095 0.000 0.641 528 G HN 0.444 nan 8.290 nan 0.000 0.533 529 Y N -1.162 119.064 120.300 -0.123 0.000 2.631 529 Y HA 0.772 5.322 4.550 0.000 0.000 0.328 529 Y C 0.521 176.362 175.900 -0.098 0.000 1.118 529 Y CA -1.612 56.403 58.100 -0.141 0.000 1.206 529 Y CB 0.597 39.003 38.460 -0.089 0.000 1.337 529 Y HN 0.055 nan 8.280 nan 0.000 0.515 530 Y N -0.108 120.136 120.300 -0.093 0.000 2.334 530 Y HA 0.445 4.995 4.550 0.000 0.000 0.325 530 Y C 0.350 175.943 175.900 -0.513 0.000 1.308 530 Y CA -1.443 56.407 58.100 -0.416 0.000 1.389 530 Y CB 1.373 39.373 38.460 -0.766 0.000 1.328 530 Y HN 0.353 nan 8.280 nan 0.000 0.532 531 S N 0.818 116.197 115.700 -0.535 0.000 2.557 531 S HA 0.536 5.007 4.470 0.000 0.000 0.291 531 S C -1.698 172.409 174.600 -0.821 0.000 1.116 531 S CA -0.642 57.242 58.200 -0.528 0.000 0.992 531 S CB 0.286 63.308 63.200 -0.297 0.000 1.028 531 S HN 0.484 nan 8.310 nan 0.000 0.484 532 W N 3.376 124.278 121.300 -0.664 0.000 2.449 532 W HA 0.692 5.352 4.660 0.000 0.000 0.331 532 W C 0.601 176.624 176.519 -0.826 0.000 1.119 532 W CA -0.766 56.012 57.345 -0.946 0.000 1.240 532 W CB 0.819 29.224 29.460 -1.758 0.000 1.251 532 W HN 0.592 nan 8.180 nan 0.000 0.576 533 R N 1.691 122.051 120.500 -0.233 0.000 2.604 533 R HA 0.514 4.855 4.340 0.000 0.000 0.281 533 R C -1.172 175.160 176.300 0.054 0.000 1.020 533 R CA -0.613 55.435 56.100 -0.088 0.000 0.899 533 R CB 2.041 32.289 30.300 -0.086 0.000 1.205 533 R HN 0.441 nan 8.270 nan 0.000 0.450 534 S N 3.613 119.400 115.700 0.144 0.000 2.480 534 S HA 0.379 4.849 4.470 0.000 0.000 0.286 534 S C -1.864 172.799 174.600 0.106 0.000 1.180 534 S CA -1.799 56.503 58.200 0.169 0.000 1.075 534 S CB 1.544 64.893 63.200 0.248 0.000 0.996 534 S HN 0.577 nan 8.310 nan 0.000 0.487 535 P HA 0.096 nan 4.420 nan 0.000 0.222 535 P C 0.970 178.306 177.300 0.059 0.000 1.147 535 P CA 0.757 63.891 63.100 0.057 0.000 0.790 535 P CB 0.106 31.836 31.700 0.050 0.000 0.780 536 G N -1.774 107.072 108.800 0.076 0.000 2.833 536 G HA2 0.017 3.977 3.960 0.000 0.000 0.214 536 G HA3 0.017 3.977 3.960 0.000 0.000 0.214 536 G C 1.492 176.440 174.900 0.080 0.000 1.075 536 G CA -0.026 45.115 45.100 0.069 0.000 0.799 536 G HN 0.143 nan 8.290 nan 0.000 0.541 537 R N -0.513 120.053 120.500 0.110 0.000 2.257 537 R HA 0.410 4.750 4.340 0.000 0.000 0.195 537 R C 1.094 177.469 176.300 0.125 0.000 0.921 537 R CA 0.685 56.860 56.100 0.126 0.000 1.069 537 R CB 0.853 31.259 30.300 0.177 0.000 1.115 537 R HN 0.377 nan 8.270 nan 0.000 0.571 538 G N 0.864 109.741 108.800 0.128 0.000 2.434 538 G HA2 -0.210 3.750 3.960 0.000 0.000 0.671 538 G HA3 -0.210 3.750 3.960 0.000 0.000 0.671 538 G C -0.591 174.390 174.900 0.135 0.000 1.280 538 G CA -0.418 44.744 45.100 0.103 0.000 0.975 538 G HN 0.234 nan 8.290 nan 0.000 0.510 539 S N -0.584 115.170 115.700 0.091 0.000 2.603 539 S HA 0.456 4.926 4.470 0.000 0.000 0.268 539 S C 1.063 175.752 174.600 0.148 0.000 1.317 539 S CA 0.486 58.728 58.200 0.069 0.000 1.012 539 S CB 0.981 64.198 63.200 0.029 0.000 0.926 539 S HN 0.800 nan 8.310 nan 0.000 0.539 540 W N 0.571 121.740 121.300 -0.218 0.000 2.379 540 W HA 0.011 4.671 4.660 0.000 0.000 0.307 540 W C 2.070 178.395 176.519 -0.325 0.000 1.200 540 W CA -0.272 56.677 57.345 -0.661 0.000 1.297 540 W CB -1.600 27.288 29.460 -0.953 0.000 1.140 540 W HN 0.865 nan 8.180 nan 0.000 0.507 541 F N 0.885 120.835 119.950 -0.000 0.000 2.095 541 F HA -0.224 4.303 4.527 0.000 0.000 0.298 541 F C 2.165 177.978 175.800 0.022 0.000 1.104 541 F CA 1.917 59.928 58.000 0.018 0.000 1.232 541 F CB -0.822 38.191 39.000 0.022 0.000 0.987 541 F HN -0.309 nan 8.300 nan 0.000 0.475 542 V N 0.394 120.314 119.914 0.010 0.000 2.307 542 V HA -0.308 3.812 4.120 0.000 0.000 0.245 542 V C 2.353 178.396 176.094 -0.086 0.000 1.045 542 V CA 2.157 64.395 62.300 -0.102 0.000 1.024 542 V CB -0.904 30.928 31.823 0.015 0.000 0.651 542 V HN 0.374 nan 8.190 nan 0.000 0.449 543 Q N -0.067 119.733 119.800 0.000 0.000 2.045 543 Q HA -0.258 4.082 4.340 0.000 0.000 0.206 543 Q C 2.451 178.458 176.000 0.012 0.000 0.991 543 Q CA 2.138 57.964 55.803 0.039 0.000 0.851 543 Q CB -0.491 28.329 28.738 0.136 0.000 0.911 543 Q HN 0.674 nan 8.270 nan 0.000 0.418 544 A N 0.801 123.629 122.820 0.013 0.000 1.865 544 A HA -0.215 4.105 4.320 0.000 0.000 0.217 544 A C 2.067 179.606 177.584 -0.075 0.000 1.191 544 A CA 1.478 53.523 52.037 0.012 0.000 0.623 544 A CB -0.899 18.138 19.000 0.061 0.000 0.826 544 A HN 0.365 nan 8.150 nan 0.000 0.444 545 L N 0.106 121.195 121.223 -0.222 0.000 1.978 545 L HA -0.249 4.091 4.340 0.000 0.000 0.218 545 L C 2.576 179.367 176.870 -0.131 0.000 1.075 545 L CA 2.540 57.225 54.840 -0.258 0.000 0.767 545 L CB -1.095 40.673 42.059 -0.485 0.000 0.890 545 L HN 0.501 nan 8.230 nan 0.000 0.434 546 C N -1.201 118.030 119.300 -0.116 0.000 2.398 546 C HA -0.197 4.263 4.460 0.000 0.000 0.276 546 C C 3.233 178.197 174.990 -0.043 0.000 1.222 546 C CA 1.304 60.279 59.018 -0.071 0.000 1.746 546 C CB -1.256 26.451 27.740 -0.055 0.000 2.039 546 C HN 0.801 nan 8.230 nan 0.000 0.470 547 S N 0.727 116.410 115.700 -0.028 0.000 2.353 547 S HA -0.142 4.329 4.470 0.000 0.000 0.222 547 S C 1.749 176.347 174.600 -0.003 0.000 1.035 547 S CA 1.810 60.004 58.200 -0.011 0.000 1.025 547 S CB -0.281 62.922 63.200 0.006 0.000 0.902 547 S HN 0.443 nan 8.310 nan 0.000 0.440 548 I N 1.719 122.299 120.570 0.015 0.000 2.226 548 I HA -0.116 4.054 4.170 0.000 0.000 0.245 548 I C 2.398 178.549 176.117 0.058 0.000 1.100 548 I CA 1.112 62.450 61.300 0.064 0.000 1.374 548 I CB -1.605 36.440 38.000 0.076 0.000 1.057 548 I HN 0.362 nan 8.210 nan 0.000 0.413 549 L N 0.428 121.662 121.223 0.018 0.000 2.083 549 L HA -0.206 4.134 4.340 0.000 0.000 0.209 549 L C 2.572 179.437 176.870 -0.008 0.000 1.083 549 L CA 1.317 56.167 54.840 0.015 0.000 0.752 549 L CB -0.461 41.578 42.059 -0.033 0.000 0.899 549 L HN 0.293 nan 8.230 nan 0.000 0.433 550 E N -0.182 119.998 120.200 -0.032 0.000 2.038 550 E HA -0.287 4.063 4.350 0.000 0.000 0.195 550 E C 2.051 178.604 176.600 -0.078 0.000 1.000 550 E CA 1.489 57.860 56.400 -0.048 0.000 0.803 550 E CB -0.017 29.655 29.700 -0.047 0.000 0.750 550 E HN 0.297 nan 8.360 nan 0.000 0.448 551 E N -0.134 119.993 120.200 -0.122 0.000 2.107 551 E HA -0.137 4.213 4.350 0.000 0.000 0.191 551 E C 1.076 177.378 176.600 -0.497 0.000 0.982 551 E CA 1.217 57.431 56.400 -0.310 0.000 0.809 551 E CB 0.220 29.709 29.700 -0.352 0.000 0.756 551 E HN 0.321 nan 8.360 nan 0.000 0.459 552 H N -2.394 116.699 119.070 0.038 0.000 3.230 552 H HA 0.297 4.853 4.556 0.000 0.000 0.259 552 H C 1.420 176.803 175.328 0.092 0.000 1.195 552 H CA 0.453 56.537 56.048 0.060 0.000 1.112 552 H CB 0.637 30.434 29.762 0.058 0.000 1.638 552 H HN 0.238 nan 8.280 nan 0.000 0.624 553 G N 1.557 110.456 108.800 0.165 0.000 2.503 553 G HA2 -0.306 3.655 3.960 0.000 0.000 0.221 553 G HA3 -0.306 3.655 3.960 0.000 0.000 0.221 553 G C 1.691 176.748 174.900 0.262 0.000 1.131 553 G CA 0.870 46.087 45.100 0.194 0.000 0.756 553 G HN 0.184 nan 8.290 nan 0.000 0.572 554 K N 0.362 120.873 120.400 0.185 0.000 2.365 554 K HA 0.114 4.434 4.320 0.000 0.000 0.197 554 K C 1.000 177.718 176.600 0.197 0.000 1.042 554 K CA 1.205 57.602 56.287 0.183 0.000 0.987 554 K CB 0.299 32.863 32.500 0.107 0.000 0.779 554 K HN 0.594 nan 8.250 nan 0.000 0.484 555 D N -1.519 119.014 120.400 0.222 0.000 2.540 555 D HA 0.121 4.761 4.640 0.000 0.000 0.229 555 D C -0.254 176.206 176.300 0.266 0.000 1.250 555 D CA -0.225 53.905 54.000 0.215 0.000 0.817 555 D CB 0.290 41.191 40.800 0.167 0.000 1.060 555 D HN -0.094 nan 8.370 nan 0.000 0.508 556 L N 0.584 121.965 121.223 0.263 0.000 2.354 556 L HA 0.410 4.750 4.340 0.000 0.000 0.269 556 L C 0.223 177.076 176.870 -0.029 0.000 1.005 556 L CA -1.116 53.817 54.840 0.155 0.000 0.819 556 L CB 2.339 44.428 42.059 0.050 0.000 1.311 556 L HN 0.057 nan 8.230 nan 0.000 0.423 557 E N 1.286 121.312 120.200 -0.290 0.000 2.398 557 E HA -0.032 4.318 4.350 0.000 0.000 0.263 557 E C 0.764 177.141 176.600 -0.373 0.000 1.046 557 E CA -0.046 55.891 56.400 -0.773 0.000 0.908 557 E CB 1.268 30.570 29.700 -0.663 0.000 0.963 557 E HN 0.513 nan 8.360 nan 0.000 0.431 558 I N 4.193 124.520 120.570 -0.405 0.000 2.145 558 I HA -0.338 3.832 4.170 0.000 0.000 0.244 558 I C 1.933 177.987 176.117 -0.105 0.000 1.075 558 I CA 1.631 62.801 61.300 -0.217 0.000 1.332 558 I CB -0.086 37.763 38.000 -0.252 0.000 1.033 558 I HN 0.569 nan 8.210 nan 0.000 0.410 559 M N -0.658 118.870 119.600 -0.120 0.000 2.374 559 M HA -0.173 4.307 4.480 0.000 0.000 0.264 559 M C 2.159 178.439 176.300 -0.034 0.000 1.067 559 M CA 1.435 56.704 55.300 -0.052 0.000 1.103 559 M CB -1.204 31.366 32.600 -0.050 0.000 1.402 559 M HN 0.428 nan 8.290 nan 0.000 0.444 560 Q N -0.246 119.516 119.800 -0.063 0.000 2.096 560 Q HA -0.014 4.326 4.340 0.000 0.000 0.197 560 Q C 2.151 178.142 176.000 -0.015 0.000 0.964 560 Q CA 0.998 56.776 55.803 -0.041 0.000 0.838 560 Q CB 0.071 28.774 28.738 -0.059 0.000 0.906 560 Q HN 0.459 nan 8.270 nan 0.000 0.444 561 I N 0.668 121.235 120.570 -0.005 0.000 2.179 561 I HA -0.293 3.877 4.170 0.000 0.000 0.242 561 I C 2.060 178.205 176.117 0.046 0.000 1.088 561 I CA 1.175 62.497 61.300 0.036 0.000 1.357 561 I CB -0.137 37.904 38.000 0.069 0.000 1.051 561 I HN 0.197 nan 8.210 nan 0.000 0.409 562 L N -0.298 120.955 121.223 0.050 0.000 2.217 562 L HA -0.141 4.199 4.340 0.000 0.000 0.211 562 L C 2.507 179.432 176.870 0.092 0.000 1.107 562 L CA 1.100 55.991 54.840 0.086 0.000 0.783 562 L CB -0.782 41.344 42.059 0.111 0.000 0.919 562 L HN 0.241 nan 8.230 nan 0.000 0.442 563 T N -0.640 113.951 114.554 0.061 0.000 2.777 563 T HA -0.119 4.231 4.350 0.000 0.000 0.266 563 T C 2.030 176.767 174.700 0.063 0.000 1.040 563 T CA 1.028 63.163 62.100 0.059 0.000 1.141 563 T CB -0.093 68.795 68.868 0.033 0.000 0.868 563 T HN 0.288 nan 8.240 nan 0.000 0.444 564 R N 0.500 121.030 120.500 0.051 0.000 2.115 564 R HA 0.000 4.340 4.340 0.000 0.000 0.230 564 R C 2.393 178.742 176.300 0.081 0.000 1.111 564 R CA 0.824 56.959 56.100 0.057 0.000 0.976 564 R CB -0.565 29.763 30.300 0.046 0.000 0.870 564 R HN 0.263 nan 8.270 nan 0.000 0.445 565 V N 1.645 121.609 119.914 0.084 0.000 2.548 565 V HA -0.186 3.934 4.120 0.000 0.000 0.249 565 V C 1.608 177.796 176.094 0.157 0.000 1.055 565 V CA 1.488 63.844 62.300 0.094 0.000 1.065 565 V CB -0.498 31.350 31.823 0.042 0.000 0.681 565 V HN 0.289 nan 8.190 nan 0.000 0.462 566 N N 0.414 119.208 118.700 0.156 0.000 2.120 566 N HA -0.164 4.576 4.740 0.000 0.000 0.188 566 N C 1.655 177.252 175.510 0.145 0.000 1.024 566 N CA 1.682 54.830 53.050 0.164 0.000 0.852 566 N CB -0.416 38.148 38.487 0.128 0.000 1.003 566 N HN 0.521 nan 8.380 nan 0.000 0.424 567 D N 0.406 120.876 120.400 0.116 0.000 2.084 567 D HA -0.090 4.551 4.640 0.000 0.000 0.194 567 D C 2.021 178.401 176.300 0.133 0.000 0.990 567 D CA 0.923 54.985 54.000 0.104 0.000 0.826 567 D CB 0.034 40.881 40.800 0.077 0.000 0.971 567 D HN 0.098 nan 8.370 nan 0.000 0.453 568 R N -0.385 120.203 120.500 0.146 0.000 2.091 568 R HA -0.116 4.224 4.340 0.000 0.000 0.238 568 R C 2.194 178.672 176.300 0.296 0.000 1.136 568 R CA 1.254 57.465 56.100 0.185 0.000 0.959 568 R CB -0.225 30.172 30.300 0.162 0.000 0.856 568 R HN 0.121 nan 8.270 nan 0.000 0.437 569 V N 0.460 120.551 119.914 0.294 0.000 2.323 569 V HA -0.171 3.949 4.120 0.000 0.000 0.244 569 V C 2.384 178.676 176.094 0.331 0.000 1.041 569 V CA 1.810 64.318 62.300 0.347 0.000 1.025 569 V CB -0.632 31.373 31.823 0.303 0.000 0.656 569 V HN 0.521 nan 8.190 nan 0.000 0.451 570 A N -0.140 122.822 122.820 0.237 0.000 1.940 570 A HA -0.208 4.112 4.320 0.000 0.000 0.219 570 A C 2.389 180.064 177.584 0.151 0.000 1.176 570 A CA 1.876 54.023 52.037 0.183 0.000 0.631 570 A CB -0.329 18.748 19.000 0.127 0.000 0.814 570 A HN 0.548 nan 8.150 nan 0.000 0.446 571 R N -2.538 118.047 120.500 0.141 0.000 2.039 571 R HA 0.044 4.384 4.340 0.000 0.000 0.218 571 R C 2.349 178.670 176.300 0.035 0.000 1.220 571 R CA 0.617 56.764 56.100 0.077 0.000 0.993 571 R CB -0.761 29.571 30.300 0.053 0.000 0.881 571 R HN 0.648 nan 8.270 nan 0.000 0.450 572 H N 1.052 120.057 119.070 -0.109 0.000 2.289 572 H HA -0.108 4.448 4.556 0.000 0.000 0.294 572 H C -0.034 174.974 175.328 -0.533 0.000 1.095 572 H CA 1.449 57.283 56.048 -0.356 0.000 1.256 572 H CB -0.213 29.232 29.762 -0.528 0.000 1.359 572 H HN -0.111 nan 8.280 nan 0.000 0.487 573 F N 0.358 120.214 119.950 -0.157 0.000 2.370 573 F HA 0.404 4.931 4.527 0.000 0.000 0.324 573 F C 0.430 175.898 175.800 -0.552 0.000 1.116 573 F CA -0.367 57.247 58.000 -0.643 0.000 1.123 573 F CB 0.996 38.937 39.000 -1.764 0.000 1.238 573 F HN 0.079 nan 8.300 nan 0.000 0.536 574 E N 0.251 120.241 120.200 -0.351 0.000 2.522 574 E HA 0.191 4.541 4.350 0.000 0.000 0.315 574 E C -1.415 175.205 176.600 0.032 0.000 0.917 574 E CA -0.528 55.827 56.400 -0.075 0.000 0.796 574 E CB 1.099 30.750 29.700 -0.082 0.000 1.323 574 E HN 0.630 nan 8.360 nan 0.000 0.397 575 S N 3.468 119.262 115.700 0.158 0.000 2.509 575 S HA 0.086 4.556 4.470 0.000 0.000 0.287 575 S C 0.085 174.640 174.600 -0.074 0.000 1.248 575 S CA -0.326 57.840 58.200 -0.058 0.000 1.089 575 S CB 0.943 63.634 63.200 -0.849 0.000 0.900 575 S HN 0.470 nan 8.310 nan 0.000 0.496 576 Q N 2.532 122.351 119.800 0.032 0.000 2.430 576 Q HA 0.563 4.903 4.340 0.000 0.000 0.245 576 Q C -0.501 175.593 176.000 0.158 0.000 1.021 576 Q CA 0.118 55.987 55.803 0.110 0.000 0.867 576 Q CB 1.339 30.140 28.738 0.106 0.000 1.210 576 Q HN 0.804 nan 8.270 nan 0.000 0.487 577 S N 1.857 117.714 115.700 0.263 0.000 2.569 577 S HA 0.374 4.844 4.470 0.000 0.000 0.280 577 S C -1.036 173.672 174.600 0.180 0.000 1.111 577 S CA -0.799 57.528 58.200 0.212 0.000 0.887 577 S CB 0.953 64.291 63.200 0.230 0.000 1.095 577 S HN 0.479 nan 8.310 nan 0.000 0.476 578 D N 2.948 123.408 120.400 0.099 0.000 2.845 578 D HA 0.284 4.924 4.640 0.000 0.000 0.235 578 D C -0.913 175.406 176.300 0.033 0.000 1.158 578 D CA 0.404 54.408 54.000 0.007 0.000 0.990 578 D CB -0.040 40.766 40.800 0.011 0.000 1.094 578 D HN 0.514 nan 8.370 nan 0.000 0.486 579 D N -0.227 120.210 120.400 0.062 0.000 2.931 579 D HA 0.105 4.745 4.640 0.000 0.000 0.215 579 D C -1.863 174.500 176.300 0.106 0.000 1.297 579 D CA -1.361 52.685 54.000 0.076 0.000 0.892 579 D CB 2.264 43.141 40.800 0.128 0.000 1.642 579 D HN -0.183 nan 8.370 nan 0.000 0.560 580 P HA -0.210 nan 4.420 nan 0.000 0.217 580 P C 0.912 178.298 177.300 0.144 0.000 1.148 580 P CA 1.266 64.432 63.100 0.109 0.000 0.828 580 P CB 0.378 32.122 31.700 0.073 0.000 0.783 581 H N -0.896 118.144 119.070 -0.050 0.000 2.307 581 H HA 0.097 4.654 4.556 0.000 0.000 0.303 581 H C 1.564 176.923 175.328 0.053 0.000 1.073 581 H CA 1.446 57.420 56.048 -0.123 0.000 1.338 581 H CB -0.668 28.838 29.762 -0.426 0.000 1.389 581 H HN 0.109 nan 8.280 nan 0.000 0.503 582 F N -0.970 119.164 119.950 0.307 0.000 2.732 582 F HA 0.072 4.599 4.527 0.000 0.000 0.303 582 F C 0.443 176.329 175.800 0.143 0.000 1.110 582 F CA -0.444 57.718 58.000 0.270 0.000 1.355 582 F CB 0.183 39.373 39.000 0.317 0.000 1.081 582 F HN 0.152 nan 8.300 nan 0.000 0.565 583 H N 1.525 120.711 119.070 0.193 0.000 2.646 583 H HA 0.100 4.656 4.556 0.000 0.000 0.325 583 H C 0.336 175.700 175.328 0.060 0.000 1.075 583 H CA -0.550 55.555 56.048 0.096 0.000 1.421 583 H CB 0.299 30.108 29.762 0.078 0.000 1.461 583 H HN 0.213 nan 8.280 nan 0.000 0.525 584 E N 2.098 122.040 120.200 -0.431 0.000 2.228 584 E HA -0.240 4.110 4.350 0.000 0.000 0.213 584 E C -0.455 176.084 176.600 -0.102 0.000 1.282 584 E CA 0.304 56.501 56.400 -0.337 0.000 0.707 584 E CB -0.576 28.835 29.700 -0.481 0.000 1.150 584 E HN 0.436 nan 8.360 nan 0.000 0.362 585 K N 1.011 121.382 120.400 -0.047 0.000 2.095 585 K HA 0.402 4.722 4.320 0.000 0.000 0.252 585 K C 0.688 177.400 176.600 0.187 0.000 0.977 585 K CA -0.545 55.799 56.287 0.095 0.000 0.900 585 K CB 1.080 33.714 32.500 0.223 0.000 1.060 585 K HN -0.060 nan 8.250 nan 0.000 0.449 586 K N 1.063 121.631 120.400 0.281 0.000 2.416 586 K HA 0.394 4.714 4.320 0.000 0.000 0.244 586 K C -0.440 176.447 176.600 0.478 0.000 1.044 586 K CA -0.714 55.788 56.287 0.359 0.000 0.972 586 K CB 1.065 33.693 32.500 0.213 0.000 1.286 586 K HN 0.543 nan 8.250 nan 0.000 0.500 587 Q N 0.536 120.601 119.800 0.442 0.000 2.352 587 Q HA 0.441 4.781 4.340 0.000 0.000 0.270 587 Q C -1.948 174.189 176.000 0.228 0.000 1.006 587 Q CA -0.637 55.378 55.803 0.354 0.000 0.880 587 Q CB 1.828 30.870 28.738 0.506 0.000 1.392 587 Q HN 0.472 nan 8.270 nan 0.000 0.401 588 I N 4.799 125.424 120.570 0.092 0.000 2.447 588 I HA 0.541 4.711 4.170 0.000 0.000 0.287 588 I C -2.745 173.395 176.117 0.038 0.000 1.023 588 I CA -2.233 59.108 61.300 0.068 0.000 1.083 588 I CB 1.975 39.975 38.000 0.001 0.000 1.245 588 I HN 0.492 nan 8.210 nan 0.000 0.434 589 P HA 0.212 nan 4.420 nan 0.000 0.273 589 P C -1.345 175.981 177.300 0.043 0.000 1.250 589 P CA -0.399 62.729 63.100 0.047 0.000 0.793 589 P CB 0.529 32.360 31.700 0.218 0.000 1.011 590 C N 1.826 121.151 119.300 0.041 0.000 2.446 590 C HA 0.542 5.002 4.460 0.000 0.000 0.329 590 C C -0.984 174.112 174.990 0.176 0.000 1.166 590 C CA -0.345 58.721 59.018 0.080 0.000 1.341 590 C CB -0.061 27.691 27.740 0.020 0.000 1.970 590 C HN 0.263 nan 8.230 nan 0.000 0.452 591 V N 6.794 126.803 119.914 0.158 0.000 2.417 591 V HA 0.536 4.656 4.120 0.000 0.000 0.291 591 V C -0.220 175.981 176.094 0.178 0.000 1.024 591 V CA -0.416 61.996 62.300 0.187 0.000 0.861 591 V CB 1.584 33.497 31.823 0.149 0.000 0.985 591 V HN 0.693 nan 8.190 nan 0.000 0.436 592 V N 3.744 123.804 119.914 0.243 0.000 2.384 592 V HA 0.558 4.678 4.120 0.000 0.000 0.287 592 V C 0.107 176.343 176.094 0.236 0.000 1.020 592 V CA -0.194 62.231 62.300 0.208 0.000 0.850 592 V CB 1.660 33.606 31.823 0.205 0.000 0.987 592 V HN 0.855 nan 8.190 nan 0.000 0.436 593 S N 4.590 120.387 115.700 0.161 0.000 2.519 593 S HA 0.697 5.168 4.470 0.000 0.000 0.309 593 S C -0.039 174.643 174.600 0.137 0.000 1.100 593 S CA -0.589 57.703 58.200 0.153 0.000 1.059 593 S CB 1.305 64.562 63.200 0.095 0.000 1.008 593 S HN 0.632 nan 8.310 nan 0.000 0.478 594 M N 4.644 124.348 119.600 0.173 0.000 2.412 594 M HA 0.421 4.901 4.480 0.000 0.000 0.315 594 M C -0.360 176.011 176.300 0.119 0.000 1.092 594 M CA 0.092 55.484 55.300 0.153 0.000 0.974 594 M CB 0.301 33.033 32.600 0.219 0.000 1.437 594 M HN 0.493 nan 8.290 nan 0.000 0.524 595 L N 0.341 121.616 121.223 0.086 0.000 2.483 595 L HA 0.157 4.498 4.340 0.000 0.000 0.275 595 L C 1.191 178.078 176.870 0.028 0.000 1.220 595 L CA 0.311 55.174 54.840 0.038 0.000 0.833 595 L CB 0.381 42.442 42.059 0.003 0.000 1.102 595 L HN 0.396 nan 8.230 nan 0.000 0.490 596 T N -2.799 111.763 114.554 0.014 0.000 3.132 596 T HA 0.304 4.654 4.350 0.000 0.000 0.274 596 T C 0.258 174.959 174.700 0.002 0.000 1.011 596 T CA -0.417 61.692 62.100 0.014 0.000 0.899 596 T CB 0.285 69.164 68.868 0.019 0.000 1.089 596 T HN 0.381 nan 8.240 nan 0.000 0.543 597 K N 0.790 121.183 120.400 -0.012 0.000 2.548 597 K HA 0.466 4.786 4.320 0.000 0.000 0.282 597 K C -1.052 175.523 176.600 -0.042 0.000 1.006 597 K CA -0.576 55.701 56.287 -0.016 0.000 0.892 597 K CB 2.026 34.518 32.500 -0.014 0.000 1.499 597 K HN 0.191 nan 8.250 nan 0.000 0.433 598 E N 0.761 120.939 120.200 -0.037 0.000 2.343 598 E HA 0.269 4.619 4.350 0.000 0.000 0.269 598 E C -0.747 175.764 176.600 -0.148 0.000 1.047 598 E CA -0.623 55.718 56.400 -0.098 0.000 0.874 598 E CB 0.787 30.473 29.700 -0.023 0.000 1.033 598 E HN 0.153 nan 8.360 nan 0.000 0.409 599 L N 3.984 125.012 121.223 -0.325 0.000 2.343 599 L HA 0.375 4.715 4.340 0.000 0.000 0.278 599 L C -1.963 174.549 176.870 -0.597 0.000 0.996 599 L CA -0.444 54.173 54.840 -0.372 0.000 0.831 599 L CB 0.497 42.330 42.059 -0.377 0.000 1.232 599 L HN 0.413 nan 8.230 nan 0.000 0.413 600 Y N 4.581 124.706 120.300 -0.290 0.000 2.409 600 Y HA 0.401 4.951 4.550 0.000 0.000 0.343 600 Y C 0.100 175.854 175.900 -0.242 0.000 0.973 600 Y CA -0.350 57.602 58.100 -0.246 0.000 1.064 600 Y CB 1.603 40.005 38.460 -0.097 0.000 1.207 600 Y HN 0.499 nan 8.280 nan 0.000 0.452 601 F N 0.834 120.871 119.950 0.144 0.000 2.725 601 F HA 0.116 4.644 4.527 0.000 0.000 0.303 601 F C 0.852 176.693 175.800 0.069 0.000 1.167 601 F CA -0.114 57.931 58.000 0.076 0.000 1.403 601 F CB -0.466 38.560 39.000 0.043 0.000 1.077 601 F HN 0.360 nan 8.300 nan 0.000 0.537 602 S N -2.481 113.347 115.700 0.213 0.000 2.776 602 S HA 0.719 5.190 4.470 0.000 0.000 0.292 602 S C -0.641 173.998 174.600 0.065 0.000 1.187 602 S CA -0.859 57.417 58.200 0.127 0.000 0.834 602 S CB 2.171 65.436 63.200 0.108 0.000 1.199 602 S HN 0.001 nan 8.310 nan 0.000 0.514 603 Q N 0.000 119.820 119.800 0.034 0.000 2.315 603 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 603 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 603 Q CB 0.000 28.720 28.738 -0.031 0.000 1.108 603 Q HN 0.000 nan 8.270 nan 0.000 0.481