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 3edr_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 38.465 38.460 0.009 0.000 1.050 512 K N 1.241 121.729 120.400 0.147 0.000 2.132 512 K HA 0.766 5.090 4.320 0.007 0.000 0.241 512 K C -0.756 175.885 176.600 0.068 0.000 1.000 512 K CA -0.629 55.717 56.287 0.098 0.000 0.911 512 K CB 1.666 34.213 32.500 0.079 0.000 1.093 512 K HN -0.099 nan 8.250 nan 0.000 0.460 513 I N 1.658 122.265 120.570 0.061 0.000 2.582 513 I HA 0.268 4.442 4.170 0.007 0.000 0.292 513 I C -2.256 173.896 176.117 0.058 0.000 1.066 513 I CA -2.348 58.985 61.300 0.055 0.000 1.053 513 I CB 1.893 39.927 38.000 0.055 0.000 1.241 513 I HN 0.364 nan 8.210 nan 0.000 0.421 514 P HA 0.024 nan 4.420 nan 0.000 0.268 514 P C 0.865 178.216 177.300 0.084 0.000 1.205 514 P CA -0.431 62.707 63.100 0.062 0.000 0.771 514 P CB 0.742 32.478 31.700 0.059 0.000 0.858 515 V N -0.064 119.897 119.914 0.078 0.000 2.759 515 V HA -0.103 4.021 4.120 0.007 0.000 0.256 515 V C 1.169 177.354 176.094 0.153 0.000 1.080 515 V CA 1.441 63.804 62.300 0.104 0.000 1.101 515 V CB -0.772 31.095 31.823 0.074 0.000 0.698 515 V HN 0.379 nan 8.190 nan 0.000 0.477 516 E N 1.223 121.487 120.200 0.108 0.000 2.479 516 E HA 0.399 4.753 4.350 0.007 0.000 0.193 516 E C 1.096 177.844 176.600 0.248 0.000 1.049 516 E CA 0.636 57.085 56.400 0.081 0.000 0.870 516 E CB 0.362 30.056 29.700 -0.010 0.000 0.944 516 E HN 0.778 nan 8.360 nan 0.000 0.492 517 A N 1.435 124.400 122.820 0.242 0.000 2.332 517 A HA 0.202 4.526 4.320 0.007 0.000 0.258 517 A C 0.250 177.984 177.584 0.250 0.000 1.087 517 A CA -0.112 52.056 52.037 0.219 0.000 0.802 517 A CB 0.265 19.338 19.000 0.122 0.000 1.042 517 A HN 0.212 nan 8.150 nan 0.000 0.489 518 D N -1.562 118.930 120.400 0.152 0.000 3.017 518 D HA -0.149 4.495 4.640 0.007 0.000 0.220 518 D C -0.852 175.406 176.300 -0.070 0.000 1.141 518 D CA 1.253 55.268 54.000 0.026 0.000 0.848 518 D CB -1.670 39.102 40.800 -0.045 0.000 1.102 518 D HN 0.380 nan 8.370 nan 0.000 0.427 519 F N 0.312 120.256 119.950 -0.010 0.000 2.450 519 F HA 0.620 5.151 4.527 0.006 0.000 0.332 519 F C 0.492 176.239 175.800 -0.089 0.000 1.093 519 F CA -0.790 57.157 58.000 -0.089 0.000 1.003 519 F CB 1.667 40.679 39.000 0.020 0.000 1.151 519 F HN -0.091 nan 8.300 nan 0.000 0.474 520 L N 4.202 125.366 121.223 -0.099 0.000 2.439 520 L HA 0.587 4.931 4.340 0.007 0.000 0.270 520 L C -1.886 174.861 176.870 -0.206 0.000 0.972 520 L CA -0.358 54.466 54.840 -0.027 0.000 0.836 520 L CB 0.965 43.012 42.059 -0.020 0.000 1.255 520 L HN 0.414 nan 8.230 nan 0.000 0.404 521 F N 4.356 124.349 119.950 0.071 0.000 2.402 521 F HA 0.634 5.165 4.527 0.006 0.000 0.355 521 F C 0.512 176.289 175.800 -0.038 0.000 1.123 521 F CA -0.584 57.384 58.000 -0.053 0.000 1.021 521 F CB 1.955 40.887 39.000 -0.114 0.000 1.160 521 F HN 0.503 nan 8.300 nan 0.000 0.451 522 A N 4.609 127.476 122.820 0.078 0.000 2.444 522 A HA 0.545 4.869 4.320 0.007 0.000 0.332 522 A C -1.255 176.331 177.584 0.004 0.000 1.430 522 A CA -0.404 51.730 52.037 0.160 0.000 0.975 522 A CB -0.588 18.588 19.000 0.294 0.000 1.147 522 A HN 0.673 nan 8.150 nan 0.000 0.524 523 Y N 1.351 121.629 120.300 -0.038 0.000 2.299 523 Y HA 0.192 4.746 4.550 0.006 0.000 0.326 523 Y C 1.884 177.408 175.900 -0.627 0.000 1.164 523 Y CA 0.637 58.602 58.100 -0.224 0.000 1.234 523 Y CB 1.446 39.834 38.460 -0.121 0.000 1.219 523 Y HN 0.793 nan 8.280 nan 0.000 0.497 524 S N -0.321 114.933 115.700 -0.743 0.000 2.474 524 S HA -0.042 4.432 4.470 0.007 0.000 0.235 524 S C 0.698 175.075 174.600 -0.372 0.000 0.997 524 S CA 0.987 58.522 58.200 -1.108 0.000 0.949 524 S CB -0.093 62.712 63.200 -0.659 0.000 0.766 524 S HN 0.696 nan 8.310 nan 0.000 0.517 525 T N 0.523 114.969 114.554 -0.180 0.000 2.816 525 T HA 0.539 4.893 4.350 0.007 0.000 0.299 525 T C -0.647 173.999 174.700 -0.091 0.000 1.230 525 T CA -0.332 61.719 62.100 -0.082 0.000 1.007 525 T CB 1.411 70.259 68.868 -0.034 0.000 1.289 525 T HN 0.458 nan 8.240 nan 0.000 0.508 526 V N 1.017 120.864 119.914 -0.111 0.000 3.133 526 V HA 0.631 4.755 4.120 0.007 0.000 0.305 526 V C -2.507 173.539 176.094 -0.080 0.000 1.084 526 V CA -1.886 60.331 62.300 -0.138 0.000 1.089 526 V CB -0.374 31.323 31.823 -0.210 0.000 1.073 526 V HN 0.743 nan 8.190 nan 0.000 0.477 527 P HA 0.302 nan 4.420 nan 0.000 0.264 527 P C 0.917 178.259 177.300 0.071 0.000 1.193 527 P CA 1.702 64.750 63.100 -0.086 0.000 0.763 527 P CB 0.579 32.205 31.700 -0.124 0.000 0.810 528 G N 0.682 109.477 108.800 -0.008 0.000 2.176 528 G HA2 -0.256 3.708 3.960 0.007 0.000 0.253 528 G HA3 -0.256 3.708 3.960 0.007 0.000 0.253 528 G C -0.161 174.630 174.900 -0.181 0.000 0.979 528 G CA -0.232 44.823 45.100 -0.076 0.000 0.641 528 G HN 0.427 nan 8.290 nan 0.000 0.530 529 Y N -1.091 119.113 120.300 -0.159 0.000 2.596 529 Y HA 0.766 5.319 4.550 0.005 0.000 0.326 529 Y C 0.651 176.440 175.900 -0.184 0.000 1.167 529 Y CA -1.629 56.378 58.100 -0.154 0.000 1.246 529 Y CB 0.510 38.943 38.460 -0.045 0.000 1.347 529 Y HN 0.075 nan 8.280 nan 0.000 0.515 530 Y N -0.258 120.055 120.300 0.022 0.000 2.326 530 Y HA 0.414 4.968 4.550 0.007 0.000 0.324 530 Y C 0.338 176.054 175.900 -0.306 0.000 1.291 530 Y CA -0.635 57.324 58.100 -0.235 0.000 1.348 530 Y CB 1.355 39.546 38.460 -0.448 0.000 1.294 530 Y HN 0.348 nan 8.280 nan 0.000 0.525 531 S N 1.097 116.632 115.700 -0.276 0.000 2.532 531 S HA 0.490 4.964 4.470 0.007 0.000 0.299 531 S C -1.692 172.512 174.600 -0.660 0.000 1.105 531 S CA -0.676 57.324 58.200 -0.335 0.000 1.018 531 S CB 0.257 63.347 63.200 -0.184 0.000 1.021 531 S HN 0.508 nan 8.310 nan 0.000 0.483 532 W N 3.407 124.340 121.300 -0.611 0.000 2.376 532 W HA 0.647 5.315 4.660 0.013 0.000 0.322 532 W C 0.604 176.566 176.519 -0.928 0.000 1.160 532 W CA -0.715 56.035 57.345 -0.991 0.000 1.218 532 W CB 0.816 29.075 29.460 -2.002 0.000 1.205 532 W HN 0.564 nan 8.180 nan 0.000 0.559 533 R N 2.113 122.432 120.500 -0.302 0.000 2.538 533 R HA 0.450 4.794 4.340 0.007 0.000 0.292 533 R C -0.922 175.415 176.300 0.061 0.000 1.008 533 R CA -0.567 55.459 56.100 -0.122 0.000 0.896 533 R CB 1.766 32.014 30.300 -0.086 0.000 1.187 533 R HN 0.424 nan 8.270 nan 0.000 0.440 534 S N 4.688 120.501 115.700 0.188 0.000 2.489 534 S HA 0.308 4.782 4.470 0.007 0.000 0.277 534 S C -1.770 172.918 174.600 0.147 0.000 1.230 534 S CA -1.596 56.749 58.200 0.242 0.000 1.053 534 S CB 1.365 64.778 63.200 0.354 0.000 0.955 534 S HN 0.586 nan 8.310 nan 0.000 0.488 535 P HA 0.040 nan 4.420 nan 0.000 0.219 535 P C 1.246 178.592 177.300 0.077 0.000 1.146 535 P CA 0.965 64.110 63.100 0.076 0.000 0.808 535 P CB 0.013 31.750 31.700 0.062 0.000 0.779 536 G N -1.090 107.767 108.800 0.096 0.000 2.608 536 G HA2 -0.056 3.908 3.960 0.007 0.000 0.210 536 G HA3 -0.056 3.908 3.960 0.007 0.000 0.210 536 G C 1.579 176.535 174.900 0.094 0.000 1.139 536 G CA 0.072 45.223 45.100 0.084 0.000 0.812 536 G HN 0.186 nan 8.290 nan 0.000 0.529 537 R N -0.467 120.112 120.500 0.131 0.000 2.279 537 R HA 0.374 4.718 4.340 0.007 0.000 0.195 537 R C 1.041 177.426 176.300 0.142 0.000 0.905 537 R CA 0.565 56.749 56.100 0.141 0.000 1.044 537 R CB 0.800 31.213 30.300 0.188 0.000 1.056 537 R HN 0.405 nan 8.270 nan 0.000 0.535 538 G N 1.003 109.891 108.800 0.146 0.000 2.525 538 G HA2 -0.237 3.727 3.960 0.007 0.000 0.685 538 G HA3 -0.237 3.727 3.960 0.007 0.000 0.685 538 G C -0.448 174.543 174.900 0.151 0.000 1.290 538 G CA -0.448 44.723 45.100 0.119 0.000 0.915 538 G HN 0.220 nan 8.290 nan 0.000 0.548 539 S N -0.275 115.484 115.700 0.099 0.000 2.568 539 S HA 0.277 4.751 4.470 0.007 0.000 0.282 539 S C 1.256 175.943 174.600 0.145 0.000 1.338 539 S CA 0.806 59.047 58.200 0.069 0.000 1.045 539 S CB 0.614 63.847 63.200 0.055 0.000 0.873 539 S HN 0.870 nan 8.310 nan 0.000 0.516 540 W N 1.512 122.703 121.300 -0.182 0.000 2.355 540 W HA -0.045 4.617 4.660 0.003 0.000 0.309 540 W C 2.069 178.393 176.519 -0.326 0.000 1.206 540 W CA -0.004 56.946 57.345 -0.659 0.000 1.284 540 W CB -1.704 27.151 29.460 -1.007 0.000 1.145 540 W HN 0.889 nan 8.180 nan 0.000 0.502 541 F N 0.991 120.951 119.950 0.016 0.000 2.095 541 F HA -0.245 4.286 4.527 0.006 0.000 0.298 541 F C 2.190 178.016 175.800 0.044 0.000 1.104 541 F CA 2.028 60.053 58.000 0.041 0.000 1.232 541 F CB -0.847 38.182 39.000 0.048 0.000 0.987 541 F HN -0.306 nan 8.300 nan 0.000 0.475 542 V N 0.448 120.366 119.914 0.006 0.000 2.358 542 V HA -0.311 3.813 4.120 0.007 0.000 0.246 542 V C 2.339 178.386 176.094 -0.079 0.000 1.047 542 V CA 2.130 64.371 62.300 -0.099 0.000 1.035 542 V CB -0.889 30.951 31.823 0.028 0.000 0.658 542 V HN 0.396 nan 8.190 nan 0.000 0.452 543 Q N 0.034 119.841 119.800 0.011 0.000 1.985 543 Q HA -0.255 4.089 4.340 0.007 0.000 0.207 543 Q C 2.492 178.505 176.000 0.023 0.000 0.996 543 Q CA 2.116 57.953 55.803 0.057 0.000 0.851 543 Q CB -0.542 28.301 28.738 0.175 0.000 0.921 543 Q HN 0.649 nan 8.270 nan 0.000 0.418 544 A N 0.896 123.739 122.820 0.039 0.000 1.892 544 A HA -0.236 4.088 4.320 0.007 0.000 0.218 544 A C 2.079 179.625 177.584 -0.064 0.000 1.188 544 A CA 1.641 53.698 52.037 0.033 0.000 0.631 544 A CB -0.916 18.142 19.000 0.097 0.000 0.822 544 A HN 0.367 nan 8.150 nan 0.000 0.447 545 L N 0.010 121.108 121.223 -0.209 0.000 1.971 545 L HA -0.223 4.121 4.340 0.007 0.000 0.215 545 L C 2.596 179.394 176.870 -0.120 0.000 1.072 545 L CA 2.455 57.149 54.840 -0.243 0.000 0.758 545 L CB -1.140 40.636 42.059 -0.472 0.000 0.889 545 L HN 0.508 nan 8.230 nan 0.000 0.433 546 C N -1.182 118.055 119.300 -0.106 0.000 2.413 546 C HA -0.192 4.272 4.460 0.007 0.000 0.276 546 C C 3.210 178.177 174.990 -0.038 0.000 1.236 546 C CA 1.240 60.220 59.018 -0.062 0.000 1.735 546 C CB -1.235 26.476 27.740 -0.047 0.000 2.031 546 C HN 0.801 nan 8.230 nan 0.000 0.474 547 S N 0.731 116.415 115.700 -0.027 0.000 2.369 547 S HA -0.190 4.284 4.470 0.007 0.000 0.225 547 S C 1.632 176.230 174.600 -0.004 0.000 1.043 547 S CA 2.150 60.340 58.200 -0.016 0.000 1.074 547 S CB -0.414 62.779 63.200 -0.011 0.000 0.962 547 S HN 0.593 nan 8.310 nan 0.000 0.433 548 I N 1.042 121.621 120.570 0.014 0.000 2.315 548 I HA -0.130 4.044 4.170 0.007 0.000 0.248 548 I C 2.361 178.519 176.117 0.067 0.000 1.117 548 I CA 0.902 62.241 61.300 0.064 0.000 1.404 548 I CB -0.346 37.699 38.000 0.075 0.000 1.071 548 I HN 0.324 nan 8.210 nan 0.000 0.419 549 L N 0.451 121.691 121.223 0.028 0.000 2.046 549 L HA -0.208 4.136 4.340 0.007 0.000 0.208 549 L C 2.553 179.428 176.870 0.008 0.000 1.077 549 L CA 1.506 56.364 54.840 0.031 0.000 0.747 549 L CB -0.483 41.567 42.059 -0.014 0.000 0.896 549 L HN 0.284 nan 8.230 nan 0.000 0.432 550 E N -0.354 119.834 120.200 -0.020 0.000 2.077 550 E HA -0.286 4.068 4.350 0.007 0.000 0.193 550 E C 1.985 178.547 176.600 -0.063 0.000 0.989 550 E CA 1.399 57.776 56.400 -0.038 0.000 0.800 550 E CB 0.032 29.709 29.700 -0.040 0.000 0.746 550 E HN 0.345 nan 8.360 nan 0.000 0.452 551 E N -0.172 119.974 120.200 -0.090 0.000 2.112 551 E HA -0.103 4.251 4.350 0.007 0.000 0.190 551 E C 1.225 177.569 176.600 -0.426 0.000 0.979 551 E CA 1.103 57.354 56.400 -0.249 0.000 0.814 551 E CB 0.268 29.820 29.700 -0.247 0.000 0.762 551 E HN 0.280 nan 8.360 nan 0.000 0.460 552 H N -2.179 116.913 119.070 0.037 0.000 3.230 552 H HA 0.298 4.858 4.556 0.006 0.000 0.259 552 H C 1.406 176.789 175.328 0.093 0.000 1.195 552 H CA 0.500 56.583 56.048 0.059 0.000 1.112 552 H CB 0.821 30.616 29.762 0.055 0.000 1.638 552 H HN 0.254 nan 8.280 nan 0.000 0.624 553 G N 1.528 110.435 108.800 0.177 0.000 2.485 553 G HA2 -0.229 3.735 3.960 0.007 0.000 0.221 553 G HA3 -0.229 3.735 3.960 0.007 0.000 0.221 553 G C 1.639 176.702 174.900 0.271 0.000 1.115 553 G CA 0.449 45.682 45.100 0.222 0.000 0.751 553 G HN 0.139 nan 8.290 nan 0.000 0.567 554 K N 0.589 121.101 120.400 0.186 0.000 2.444 554 K HA 0.070 4.394 4.320 0.007 0.000 0.193 554 K C 0.625 177.335 176.600 0.183 0.000 1.024 554 K CA 1.132 57.524 56.287 0.176 0.000 1.077 554 K CB 0.479 33.038 32.500 0.099 0.000 0.833 554 K HN 0.653 nan 8.250 nan 0.000 0.517 555 D N -1.429 119.102 120.400 0.219 0.000 2.530 555 D HA 0.109 4.753 4.640 0.007 0.000 0.253 555 D C 0.032 176.500 176.300 0.279 0.000 1.338 555 D CA -0.273 53.854 54.000 0.213 0.000 0.806 555 D CB 0.114 41.009 40.800 0.158 0.000 1.160 555 D HN -0.125 nan 8.370 nan 0.000 0.514 556 L N 0.734 122.121 121.223 0.273 0.000 2.342 556 L HA 0.437 4.782 4.340 0.007 0.000 0.271 556 L C 0.265 177.122 176.870 -0.022 0.000 1.008 556 L CA -1.097 53.847 54.840 0.173 0.000 0.818 556 L CB 2.220 44.319 42.059 0.067 0.000 1.296 556 L HN 0.069 nan 8.230 nan 0.000 0.427 557 E N 1.182 121.215 120.200 -0.277 0.000 2.404 557 E HA -0.038 4.316 4.350 0.007 0.000 0.261 557 E C 0.731 177.103 176.600 -0.381 0.000 1.074 557 E CA -0.050 55.896 56.400 -0.757 0.000 0.917 557 E CB 1.258 30.585 29.700 -0.622 0.000 0.965 557 E HN 0.497 nan 8.360 nan 0.000 0.433 558 I N 3.848 124.165 120.570 -0.423 0.000 2.264 558 I HA -0.300 3.874 4.170 0.007 0.000 0.248 558 I C 1.869 177.917 176.117 -0.115 0.000 1.111 558 I CA 1.469 62.626 61.300 -0.239 0.000 1.382 558 I CB -0.045 37.788 38.000 -0.278 0.000 1.060 558 I HN 0.530 nan 8.210 nan 0.000 0.418 559 M N -0.763 118.759 119.600 -0.129 0.000 2.319 559 M HA -0.125 4.359 4.480 0.007 0.000 0.265 559 M C 2.159 178.436 176.300 -0.038 0.000 1.068 559 M CA 1.383 56.648 55.300 -0.058 0.000 1.118 559 M CB -1.189 31.378 32.600 -0.056 0.000 1.395 559 M HN 0.373 nan 8.290 nan 0.000 0.435 560 Q N -0.035 119.725 119.800 -0.067 0.000 2.083 560 Q HA -0.047 4.298 4.340 0.007 0.000 0.198 560 Q C 2.145 178.131 176.000 -0.023 0.000 0.969 560 Q CA 1.103 56.879 55.803 -0.045 0.000 0.838 560 Q CB -0.025 28.676 28.738 -0.062 0.000 0.900 560 Q HN 0.462 nan 8.270 nan 0.000 0.436 561 I N 0.673 121.234 120.570 -0.015 0.000 2.142 561 I HA -0.308 3.866 4.170 0.007 0.000 0.240 561 I C 2.132 178.274 176.117 0.042 0.000 1.078 561 I CA 1.245 62.561 61.300 0.027 0.000 1.343 561 I CB -0.240 37.795 38.000 0.058 0.000 1.046 561 I HN 0.204 nan 8.210 nan 0.000 0.405 562 L N -0.167 121.085 121.223 0.049 0.000 2.201 562 L HA -0.154 4.190 4.340 0.007 0.000 0.212 562 L C 2.553 179.479 176.870 0.092 0.000 1.105 562 L CA 1.176 56.069 54.840 0.088 0.000 0.775 562 L CB -0.823 41.302 42.059 0.110 0.000 0.913 562 L HN 0.267 nan 8.230 nan 0.000 0.440 563 T N -0.633 113.956 114.554 0.059 0.000 2.777 563 T HA -0.133 4.221 4.350 0.007 0.000 0.266 563 T C 2.008 176.745 174.700 0.061 0.000 1.040 563 T CA 1.062 63.196 62.100 0.056 0.000 1.141 563 T CB -0.117 68.769 68.868 0.030 0.000 0.868 563 T HN 0.302 nan 8.240 nan 0.000 0.444 564 R N 0.517 121.045 120.500 0.046 0.000 2.148 564 R HA 0.011 4.355 4.340 0.007 0.000 0.227 564 R C 2.372 178.717 176.300 0.076 0.000 1.103 564 R CA 0.773 56.903 56.100 0.049 0.000 0.983 564 R CB -0.523 29.795 30.300 0.030 0.000 0.874 564 R HN 0.276 nan 8.270 nan 0.000 0.451 565 V N 1.499 121.464 119.914 0.084 0.000 2.548 565 V HA -0.171 3.953 4.120 0.007 0.000 0.249 565 V C 1.757 177.950 176.094 0.165 0.000 1.055 565 V CA 1.399 63.759 62.300 0.100 0.000 1.065 565 V CB -0.478 31.381 31.823 0.060 0.000 0.681 565 V HN 0.281 nan 8.190 nan 0.000 0.462 566 N N 0.514 119.311 118.700 0.161 0.000 2.084 566 N HA -0.178 4.566 4.740 0.007 0.000 0.190 566 N C 1.686 177.285 175.510 0.148 0.000 1.030 566 N CA 1.823 54.974 53.050 0.168 0.000 0.849 566 N CB -0.374 38.190 38.487 0.128 0.000 1.012 566 N HN 0.546 nan 8.380 nan 0.000 0.423 567 D N 0.308 120.778 120.400 0.116 0.000 2.117 567 D HA -0.067 4.577 4.640 0.007 0.000 0.198 567 D C 2.039 178.415 176.300 0.126 0.000 0.982 567 D CA 0.794 54.855 54.000 0.101 0.000 0.828 567 D CB 0.123 40.965 40.800 0.071 0.000 0.967 567 D HN 0.106 nan 8.370 nan 0.000 0.464 568 R N -0.277 120.310 120.500 0.144 0.000 2.075 568 R HA -0.074 4.270 4.340 0.007 0.000 0.232 568 R C 2.132 178.616 176.300 0.306 0.000 1.126 568 R CA 1.062 57.269 56.100 0.178 0.000 0.963 568 R CB -0.180 30.210 30.300 0.149 0.000 0.858 568 R HN 0.132 nan 8.270 nan 0.000 0.435 569 V N 0.826 120.939 119.914 0.332 0.000 2.427 569 V HA -0.183 3.941 4.120 0.007 0.000 0.248 569 V C 2.440 178.754 176.094 0.366 0.000 1.051 569 V CA 1.782 64.338 62.300 0.427 0.000 1.048 569 V CB -0.591 31.445 31.823 0.354 0.000 0.666 569 V HN 0.460 nan 8.190 nan 0.000 0.456 570 A N 0.034 123.003 122.820 0.247 0.000 1.877 570 A HA -0.175 4.149 4.320 0.007 0.000 0.216 570 A C 2.413 180.074 177.584 0.129 0.000 1.186 570 A CA 1.705 53.848 52.037 0.177 0.000 0.620 570 A CB -0.327 18.748 19.000 0.126 0.000 0.822 570 A HN 0.517 nan 8.150 nan 0.000 0.443 571 R N -2.170 118.398 120.500 0.114 0.000 2.041 571 R HA 0.009 4.353 4.340 0.007 0.000 0.221 571 R C 2.311 178.602 176.300 -0.015 0.000 1.196 571 R CA 0.821 56.947 56.100 0.044 0.000 0.969 571 R CB -0.761 29.562 30.300 0.038 0.000 0.858 571 R HN 0.641 nan 8.270 nan 0.000 0.444 572 H N 0.391 119.386 119.070 -0.124 0.000 2.492 572 H HA -0.056 4.505 4.556 0.009 0.000 0.296 572 H C -0.347 174.583 175.328 -0.663 0.000 1.095 572 H CA 1.093 56.914 56.048 -0.377 0.000 1.281 572 H CB 0.072 29.546 29.762 -0.480 0.000 1.374 572 H HN -0.072 nan 8.280 nan 0.000 0.545 573 F N 0.251 120.054 119.950 -0.245 0.000 2.458 573 F HA 0.372 4.902 4.527 0.005 0.000 0.330 573 F C 0.116 175.528 175.800 -0.647 0.000 1.082 573 F CA -0.746 56.846 58.000 -0.679 0.000 0.995 573 F CB 1.883 40.056 39.000 -1.377 0.000 1.170 573 F HN -0.047 nan 8.300 nan 0.000 0.478 574 E N 1.118 121.016 120.200 -0.503 0.000 2.307 574 E HA 0.311 4.665 4.350 0.007 0.000 0.280 574 E C -1.271 175.226 176.600 -0.171 0.000 0.900 574 E CA -0.627 55.613 56.400 -0.267 0.000 0.790 574 E CB 1.369 30.942 29.700 -0.211 0.000 1.261 574 E HN 0.621 nan 8.360 nan 0.000 0.405 575 S N 3.707 119.381 115.700 -0.044 0.000 2.549 575 S HA 0.192 4.666 4.470 0.007 0.000 0.283 575 S C -0.177 174.337 174.600 -0.142 0.000 1.320 575 S CA -0.351 57.763 58.200 -0.145 0.000 1.058 575 S CB 0.911 63.505 63.200 -1.012 0.000 0.882 575 S HN 0.533 nan 8.310 nan 0.000 0.498 576 Q N 1.664 121.464 119.800 0.001 0.000 2.330 576 Q HA 0.674 5.018 4.340 0.007 0.000 0.269 576 Q C -0.897 175.209 176.000 0.177 0.000 1.022 576 Q CA -0.519 55.371 55.803 0.146 0.000 0.796 576 Q CB 2.159 30.976 28.738 0.132 0.000 1.271 576 Q HN 0.777 nan 8.270 nan 0.000 0.450 577 S N 1.067 116.939 115.700 0.287 0.000 2.570 577 S HA 0.237 4.711 4.470 0.007 0.000 0.270 577 S C -0.613 174.032 174.600 0.075 0.000 1.149 577 S CA -0.530 57.774 58.200 0.173 0.000 0.837 577 S CB 1.349 64.683 63.200 0.222 0.000 1.124 577 S HN 0.607 nan 8.310 nan 0.000 0.465 578 D N 1.245 121.676 120.400 0.052 0.000 2.178 578 D HA 0.046 4.690 4.640 0.007 0.000 0.202 578 D C 0.240 176.559 176.300 0.032 0.000 0.974 578 D CA 0.959 54.962 54.000 0.005 0.000 0.841 578 D CB 0.040 40.853 40.800 0.023 0.000 0.953 578 D HN 0.535 nan 8.370 nan 0.000 0.478 579 D N 0.054 120.531 120.400 0.128 0.000 2.383 579 D HA -0.003 4.641 4.640 0.007 0.000 0.252 579 D C -1.434 174.994 176.300 0.213 0.000 1.166 579 D CA -1.605 52.517 54.000 0.204 0.000 0.879 579 D CB 1.731 42.753 40.800 0.371 0.000 1.164 579 D HN 0.010 nan 8.370 nan 0.000 0.462 580 P HA -0.166 nan 4.420 nan 0.000 0.219 580 P C 1.189 178.595 177.300 0.177 0.000 1.150 580 P CA 1.063 64.250 63.100 0.144 0.000 0.814 580 P CB 0.301 32.058 31.700 0.095 0.000 0.787 581 H N -0.106 118.995 119.070 0.052 0.000 2.353 581 H HA -0.044 4.515 4.556 0.004 0.000 0.300 581 H C 0.811 176.035 175.328 -0.174 0.000 1.090 581 H CA 1.538 57.511 56.048 -0.125 0.000 1.327 581 H CB -0.687 28.897 29.762 -0.296 0.000 1.383 581 H HN 0.051 nan 8.280 nan 0.000 0.508 582 F N -0.578 119.507 119.950 0.225 0.000 2.730 582 F HA 0.171 4.699 4.527 0.003 0.000 0.295 582 F C 0.107 175.992 175.800 0.142 0.000 1.143 582 F CA -0.314 57.819 58.000 0.222 0.000 1.367 582 F CB -0.124 39.084 39.000 0.347 0.000 0.970 582 F HN 0.161 nan 8.300 nan 0.000 0.514 583 H N 0.791 119.936 119.070 0.126 0.000 2.489 583 H HA 0.272 4.833 4.556 0.008 0.000 0.322 583 H C 0.289 175.619 175.328 0.003 0.000 1.091 583 H CA -0.799 55.280 56.048 0.051 0.000 1.291 583 H CB 0.506 30.301 29.762 0.055 0.000 1.436 583 H HN 0.320 nan 8.280 nan 0.000 0.480 584 E N 1.959 121.827 120.200 -0.552 0.000 2.320 584 E HA -0.198 4.156 4.350 0.007 0.000 0.234 584 E C -0.524 175.970 176.600 -0.176 0.000 1.183 584 E CA 0.234 56.377 56.400 -0.427 0.000 0.713 584 E CB -0.596 28.811 29.700 -0.488 0.000 1.226 584 E HN 0.444 nan 8.360 nan 0.000 0.382 585 K N 0.844 121.166 120.400 -0.130 0.000 2.095 585 K HA 0.454 4.778 4.320 0.007 0.000 0.252 585 K C 0.616 177.272 176.600 0.093 0.000 0.977 585 K CA -0.516 55.784 56.287 0.022 0.000 0.900 585 K CB 1.025 33.620 32.500 0.159 0.000 1.060 585 K HN -0.069 nan 8.250 nan 0.000 0.449 586 K N 1.016 121.548 120.400 0.220 0.000 2.280 586 K HA 0.405 4.729 4.320 0.007 0.000 0.234 586 K C -0.591 176.279 176.600 0.450 0.000 1.028 586 K CA -0.776 55.689 56.287 0.297 0.000 0.882 586 K CB 1.628 34.233 32.500 0.175 0.000 1.194 586 K HN 0.555 nan 8.250 nan 0.000 0.458 587 Q N 0.639 120.715 119.800 0.459 0.000 2.340 587 Q HA 0.539 4.883 4.340 0.007 0.000 0.276 587 Q C -1.885 174.275 176.000 0.266 0.000 1.048 587 Q CA -0.768 55.282 55.803 0.411 0.000 0.832 587 Q CB 2.005 31.102 28.738 0.600 0.000 1.373 587 Q HN 0.491 nan 8.270 nan 0.000 0.409 588 I N 4.247 124.900 120.570 0.139 0.000 2.512 588 I HA 0.530 4.704 4.170 0.007 0.000 0.287 588 I C -2.774 173.379 176.117 0.060 0.000 1.069 588 I CA -2.215 59.143 61.300 0.096 0.000 1.056 588 I CB 2.120 40.133 38.000 0.022 0.000 1.229 588 I HN 0.521 nan 8.210 nan 0.000 0.429 589 P HA 0.230 nan 4.420 nan 0.000 0.274 589 P C -1.391 175.935 177.300 0.044 0.000 1.260 589 P CA -0.403 62.730 63.100 0.054 0.000 0.793 589 P CB 0.501 32.324 31.700 0.206 0.000 1.048 590 C N 1.545 120.871 119.300 0.044 0.000 2.505 590 C HA 0.507 4.971 4.460 0.007 0.000 0.342 590 C C -1.034 174.054 174.990 0.164 0.000 1.121 590 C CA -0.391 58.669 59.018 0.071 0.000 1.306 590 C CB -0.338 27.402 27.740 0.001 0.000 1.897 590 C HN 0.259 nan 8.230 nan 0.000 0.446 591 V N 6.677 126.681 119.914 0.151 0.000 2.394 591 V HA 0.541 4.665 4.120 0.007 0.000 0.282 591 V C -0.073 176.130 176.094 0.181 0.000 1.031 591 V CA -0.379 62.031 62.300 0.183 0.000 0.881 591 V CB 1.511 33.421 31.823 0.145 0.000 0.982 591 V HN 0.694 nan 8.190 nan 0.000 0.451 592 V N 3.848 123.914 119.914 0.254 0.000 2.378 592 V HA 0.505 4.629 4.120 0.007 0.000 0.288 592 V C 0.118 176.368 176.094 0.261 0.000 1.016 592 V CA -0.165 62.280 62.300 0.242 0.000 0.840 592 V CB 1.608 33.599 31.823 0.280 0.000 0.994 592 V HN 0.869 nan 8.190 nan 0.000 0.431 593 S N 4.367 120.172 115.700 0.175 0.000 2.482 593 S HA 0.750 5.224 4.470 0.007 0.000 0.303 593 S C -0.020 174.667 174.600 0.144 0.000 1.091 593 S CA -0.560 57.731 58.200 0.151 0.000 1.057 593 S CB 1.371 64.624 63.200 0.088 0.000 1.031 593 S HN 0.648 nan 8.310 nan 0.000 0.485 594 M N 4.258 123.955 119.600 0.162 0.000 2.511 594 M HA 0.424 4.908 4.480 0.007 0.000 0.387 594 M C -0.617 175.751 176.300 0.113 0.000 1.112 594 M CA 0.088 55.480 55.300 0.154 0.000 0.921 594 M CB 0.485 33.225 32.600 0.234 0.000 1.501 594 M HN 0.475 nan 8.290 nan 0.000 0.538 595 L N 0.255 121.522 121.223 0.074 0.000 2.467 595 L HA 0.224 4.568 4.340 0.007 0.000 0.270 595 L C 1.332 178.216 176.870 0.024 0.000 1.205 595 L CA 0.272 55.130 54.840 0.029 0.000 0.828 595 L CB 0.633 42.688 42.059 -0.008 0.000 1.101 595 L HN 0.405 nan 8.230 nan 0.000 0.479 596 T N -2.881 111.680 114.554 0.012 0.000 3.040 596 T HA 0.255 4.609 4.350 0.007 0.000 0.266 596 T C 0.456 175.157 174.700 0.001 0.000 1.005 596 T CA -0.280 61.828 62.100 0.012 0.000 0.906 596 T CB 0.403 69.283 68.868 0.019 0.000 1.082 596 T HN 0.342 nan 8.240 nan 0.000 0.531 597 K N 0.872 121.264 120.400 -0.013 0.000 2.469 597 K HA 0.523 4.847 4.320 0.007 0.000 0.268 597 K C -0.957 175.617 176.600 -0.044 0.000 1.027 597 K CA -0.639 55.637 56.287 -0.017 0.000 0.893 597 K CB 1.925 34.417 32.500 -0.013 0.000 1.460 597 K HN 0.198 nan 8.250 nan 0.000 0.449 598 E N 0.822 120.997 120.200 -0.041 0.000 2.331 598 E HA 0.243 4.597 4.350 0.007 0.000 0.272 598 E C -0.781 175.721 176.600 -0.164 0.000 1.036 598 E CA -0.633 55.704 56.400 -0.105 0.000 0.864 598 E CB 0.849 30.527 29.700 -0.036 0.000 1.035 598 E HN 0.122 nan 8.360 nan 0.000 0.408 599 L N 4.230 125.250 121.223 -0.337 0.000 2.325 599 L HA 0.393 4.737 4.340 0.007 0.000 0.281 599 L C -1.876 174.602 176.870 -0.653 0.000 1.004 599 L CA -0.456 54.149 54.840 -0.392 0.000 0.823 599 L CB 0.512 42.342 42.059 -0.383 0.000 1.236 599 L HN 0.417 nan 8.230 nan 0.000 0.415 600 Y N 4.568 124.685 120.300 -0.305 0.000 2.425 600 Y HA 0.399 4.953 4.550 0.007 0.000 0.344 600 Y C -0.005 175.738 175.900 -0.262 0.000 0.969 600 Y CA -0.394 57.544 58.100 -0.269 0.000 1.052 600 Y CB 1.649 40.044 38.460 -0.108 0.000 1.215 600 Y HN 0.493 nan 8.280 nan 0.000 0.451 601 F N 0.740 120.780 119.950 0.150 0.000 2.693 601 F HA 0.164 4.695 4.527 0.006 0.000 0.303 601 F C 0.609 176.453 175.800 0.073 0.000 1.143 601 F CA -0.242 57.806 58.000 0.080 0.000 1.389 601 F CB -0.394 38.633 39.000 0.046 0.000 1.060 601 F HN 0.315 nan 8.300 nan 0.000 0.535 602 S N -1.666 114.166 115.700 0.220 0.000 2.651 602 S HA 0.721 5.195 4.470 0.007 0.000 0.279 602 S C -0.980 173.659 174.600 0.065 0.000 1.148 602 S CA -0.867 57.411 58.200 0.130 0.000 0.837 602 S CB 2.931 66.197 63.200 0.110 0.000 1.138 602 S HN 0.074 nan 8.310 nan 0.000 0.478 603 Q N 0.000 119.822 119.800 0.037 0.000 2.315 603 Q HA 0.000 4.344 4.340 0.007 0.000 0.214 603 Q CA 0.000 55.808 55.803 0.009 0.000 1.022 603 Q CB 0.000 28.723 28.738 -0.025 0.000 1.108 603 Q HN 0.000 nan 8.270 nan 0.000 0.481