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 3lof_1_E DATA FIRST_RESID 530 DATA SEQUENCE NAAAERVSAK NALESYAFNX KSAVEDXXXX XKISEADKKK VLDKCQEVIS DATA SEQUENCE WLDANTLAEK DEFEHKRKEL EQVCNPIISG LYQGAGG 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 530 N HA 0.000 nan 4.740 nan 0.000 0.220 530 N C 0.000 175.524 175.510 0.024 0.000 1.280 530 N CA 0.000 53.061 53.050 0.018 0.000 0.885 530 N CB 0.000 38.497 38.487 0.016 0.000 1.341 531 A N 2.611 125.446 122.820 0.026 0.000 1.902 531 A HA 0.080 4.400 4.320 -0.000 0.000 0.217 531 A C 2.039 179.647 177.584 0.041 0.000 1.181 531 A CA 2.113 54.171 52.037 0.034 0.000 0.623 531 A CB -0.623 18.395 19.000 0.031 0.000 0.818 531 A HN 0.766 nan 8.150 nan 0.000 0.443 532 A N -0.282 122.559 122.820 0.035 0.000 1.930 532 A HA 0.220 4.540 4.320 -0.000 0.000 0.217 532 A C 2.466 180.071 177.584 0.036 0.000 1.175 532 A CA 1.907 53.967 52.037 0.038 0.000 0.627 532 A CB -0.869 18.148 19.000 0.029 0.000 0.815 532 A HN 0.979 nan 8.150 nan 0.000 0.443 533 A N -0.136 122.700 122.820 0.028 0.000 1.898 533 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 533 A C 1.886 179.485 177.584 0.025 0.000 1.181 533 A CA 1.558 53.607 52.037 0.021 0.000 0.620 533 A CB -0.489 18.520 19.000 0.016 0.000 0.819 533 A HN 0.595 nan 8.150 nan 0.000 0.442 534 E N -0.754 119.466 120.200 0.034 0.000 2.153 534 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 534 E C 2.276 178.914 176.600 0.063 0.000 0.988 534 E CA 1.039 57.465 56.400 0.043 0.000 0.811 534 E CB -0.130 29.597 29.700 0.045 0.000 0.746 534 E HN 0.564 nan 8.360 nan 0.000 0.466 535 R N 0.613 121.162 120.500 0.081 0.000 2.066 535 R HA -0.104 4.236 4.340 -0.000 0.000 0.232 535 R C 2.217 178.557 176.300 0.067 0.000 1.131 535 R CA 1.070 57.253 56.100 0.137 0.000 0.955 535 R CB -0.126 30.272 30.300 0.163 0.000 0.851 535 R HN 0.050 nan 8.270 nan 0.000 0.432 536 V N 0.439 120.366 119.914 0.023 0.000 2.407 536 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 536 V C 2.389 178.442 176.094 -0.068 0.000 1.055 536 V CA 2.049 64.326 62.300 -0.038 0.000 1.049 536 V CB -0.381 31.432 31.823 -0.016 0.000 0.662 536 V HN 0.438 nan 8.190 nan 0.000 0.455 537 S N -0.065 115.620 115.700 -0.025 0.000 2.368 537 S HA -0.183 4.287 4.470 -0.000 0.000 0.225 537 S C 2.110 176.688 174.600 -0.037 0.000 1.030 537 S CA 1.642 59.829 58.200 -0.022 0.000 0.999 537 S CB -0.286 62.916 63.200 0.003 0.000 0.844 537 S HN 0.619 nan 8.310 nan 0.000 0.459 538 A N 1.187 123.993 122.820 -0.023 0.000 1.969 538 A HA -0.001 4.319 4.320 -0.000 0.000 0.218 538 A C 2.164 179.636 177.584 -0.188 0.000 1.169 538 A CA 1.399 53.431 52.037 -0.008 0.000 0.635 538 A CB -0.547 18.539 19.000 0.143 0.000 0.810 538 A HN 0.539 nan 8.150 nan 0.000 0.445 539 K N -0.156 119.960 120.400 -0.472 0.000 2.025 539 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 539 K C 1.445 177.849 176.600 -0.327 0.000 1.049 539 K CA 1.472 57.238 56.287 -0.868 0.000 0.933 539 K CB -0.224 31.717 32.500 -0.932 0.000 0.714 539 K HN 0.410 nan 8.250 nan 0.000 0.438 540 N N 0.876 119.468 118.700 -0.179 0.000 2.244 540 N HA -0.112 4.628 4.740 -0.000 0.000 0.183 540 N C 1.620 177.125 175.510 -0.009 0.000 1.016 540 N CA 1.103 54.112 53.050 -0.068 0.000 0.866 540 N CB -0.274 38.186 38.487 -0.045 0.000 0.980 540 N HN 0.234 nan 8.380 nan 0.000 0.430 541 A N 1.103 123.915 122.820 -0.014 0.000 1.877 541 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 541 A C 2.225 179.853 177.584 0.074 0.000 1.186 541 A CA 1.034 53.091 52.037 0.033 0.000 0.620 541 A CB -0.752 18.257 19.000 0.014 0.000 0.822 541 A HN 0.239 nan 8.150 nan 0.000 0.443 542 L N 0.004 121.252 121.223 0.041 0.000 2.017 542 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 542 L C 2.284 179.250 176.870 0.160 0.000 1.073 542 L CA 2.761 57.656 54.840 0.091 0.000 0.745 542 L CB -0.691 41.441 42.059 0.121 0.000 0.894 542 L HN 0.598 nan 8.230 nan 0.000 0.432 543 E N -0.876 119.405 120.200 0.136 0.000 2.072 543 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 543 E C 2.164 178.932 176.600 0.280 0.000 0.985 543 E CA 1.365 57.895 56.400 0.217 0.000 0.801 543 E CB -0.103 29.703 29.700 0.177 0.000 0.750 543 E HN 0.720 nan 8.360 nan 0.000 0.452 544 S N -0.552 115.265 115.700 0.195 0.000 2.406 544 S HA -0.184 4.286 4.470 -0.000 0.000 0.228 544 S C 2.017 176.722 174.600 0.175 0.000 1.020 544 S CA 0.784 59.091 58.200 0.178 0.000 0.965 544 S CB -0.642 62.619 63.200 0.102 0.000 0.798 544 S HN 0.506 nan 8.310 nan 0.000 0.488 545 Y N 2.589 122.926 120.300 0.061 0.000 2.145 545 Y HA -0.002 4.547 4.550 -0.000 0.000 0.286 545 Y C 2.652 178.561 175.900 0.016 0.000 1.145 545 Y CA 1.276 59.394 58.100 0.030 0.000 1.148 545 Y CB -0.892 37.574 38.460 0.009 0.000 0.981 545 Y HN 0.346 nan 8.280 nan 0.000 0.507 546 A N -0.042 122.896 122.820 0.196 0.000 1.883 546 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 546 A C 2.043 179.528 177.584 -0.165 0.000 1.186 546 A CA 1.962 53.996 52.037 -0.005 0.000 0.624 546 A CB -1.457 17.502 19.000 -0.069 0.000 0.822 546 A HN 0.544 nan 8.150 nan 0.000 0.444 547 F N 0.446 120.393 119.950 -0.005 0.000 2.206 547 F HA -0.023 4.504 4.527 -0.000 0.000 0.298 547 F C 1.442 177.203 175.800 -0.065 0.000 1.090 547 F CA 0.578 58.564 58.000 -0.024 0.000 1.323 547 F CB -0.404 38.592 39.000 -0.007 0.000 1.028 547 F HN 0.128 nan 8.300 nan 0.000 0.492 551 S N 0.531 116.221 115.700 -0.016 0.000 2.371 551 S HA 0.035 4.505 4.470 -0.000 0.000 0.224 551 S C 1.891 176.475 174.600 -0.027 0.000 1.029 551 S CA 1.393 59.591 58.200 -0.003 0.000 0.978 551 S CB -0.099 63.110 63.200 0.016 0.000 0.833 551 S HN 0.416 nan 8.310 nan 0.000 0.466 552 A N 0.690 123.479 122.820 -0.052 0.000 1.933 552 A HA -0.006 4.314 4.320 -0.000 0.000 0.218 552 A C 2.353 179.906 177.584 -0.051 0.000 1.175 552 A CA 1.696 53.699 52.037 -0.058 0.000 0.628 552 A CB -1.126 17.822 19.000 -0.088 0.000 0.814 552 A HN 0.475 nan 8.150 nan 0.000 0.444 553 V N 0.243 120.122 119.914 -0.057 0.000 2.667 553 V HA -0.095 4.025 4.120 -0.000 0.000 0.252 553 V C 1.457 177.532 176.094 -0.032 0.000 1.065 553 V CA 1.586 63.857 62.300 -0.048 0.000 1.083 553 V CB -0.459 31.331 31.823 -0.054 0.000 0.692 553 V HN 0.538 nan 8.190 nan 0.000 0.468 554 E N 0.371 120.556 120.200 -0.026 0.000 2.335 554 E HA 0.118 4.468 4.350 -0.000 0.000 0.191 554 E C -0.303 176.289 176.600 -0.014 0.000 1.077 554 E CA -0.031 56.359 56.400 -0.016 0.000 1.010 554 E CB 0.071 29.766 29.700 -0.009 0.000 1.141 554 E HN 0.613 nan 8.360 nan 0.000 0.452 562 I N 0.229 120.791 120.570 -0.012 0.000 2.769 562 I HA 0.489 4.659 4.170 -0.000 0.000 0.298 562 I C -0.269 175.843 176.117 -0.009 0.000 1.128 562 I CA -0.922 60.370 61.300 -0.014 0.000 1.031 562 I CB 2.219 40.206 38.000 -0.022 0.000 1.235 562 I HN 0.004 nan 8.210 nan 0.000 0.423 563 S N 2.242 117.938 115.700 -0.006 0.000 2.559 563 S HA -0.030 4.440 4.470 -0.000 0.000 0.282 563 S C 0.751 175.348 174.600 -0.005 0.000 1.336 563 S CA 0.002 58.201 58.200 -0.003 0.000 1.037 563 S CB 1.126 64.327 63.200 0.002 0.000 0.853 563 S HN 0.863 nan 8.310 nan 0.000 0.523 564 E N 1.609 121.807 120.200 -0.003 0.000 2.208 564 E HA 0.005 4.355 4.350 -0.000 0.000 0.193 564 E C 1.892 178.490 176.600 -0.003 0.000 0.988 564 E CA 1.152 57.550 56.400 -0.004 0.000 0.828 564 E CB -0.531 29.168 29.700 -0.002 0.000 0.763 564 E HN 0.790 nan 8.360 nan 0.000 0.478 565 A N 0.309 123.128 122.820 -0.001 0.000 2.016 565 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 565 A C 1.683 179.265 177.584 -0.002 0.000 1.162 565 A CA 1.297 53.334 52.037 -0.000 0.000 0.662 565 A CB -0.229 18.773 19.000 0.003 0.000 0.812 565 A HN 0.170 nan 8.150 nan 0.000 0.450 566 D N -0.103 120.294 120.400 -0.004 0.000 2.103 566 D HA -0.120 4.520 4.640 -0.000 0.000 0.199 566 D C 1.897 178.187 176.300 -0.016 0.000 0.978 566 D CA 1.378 55.372 54.000 -0.010 0.000 0.829 566 D CB -0.213 40.579 40.800 -0.014 0.000 0.981 566 D HN 0.526 nan 8.370 nan 0.000 0.464 567 K N 1.187 121.577 120.400 -0.016 0.000 2.034 567 K HA -0.245 4.075 4.320 -0.000 0.000 0.214 567 K C 2.010 178.600 176.600 -0.017 0.000 1.051 567 K CA 1.752 58.028 56.287 -0.019 0.000 0.931 567 K CB -0.039 32.452 32.500 -0.015 0.000 0.715 567 K HN -0.066 nan 8.250 nan 0.000 0.446 568 K N 0.543 120.936 120.400 -0.012 0.000 2.147 568 K HA -0.164 4.156 4.320 -0.000 0.000 0.205 568 K C 2.141 178.735 176.600 -0.010 0.000 1.049 568 K CA 1.270 57.551 56.287 -0.009 0.000 0.936 568 K CB 0.045 32.542 32.500 -0.005 0.000 0.722 568 K HN 0.003 nan 8.250 nan 0.000 0.446 569 K N 0.580 120.974 120.400 -0.010 0.000 2.025 569 K HA -0.080 4.240 4.320 -0.000 0.000 0.207 569 K C 2.007 178.599 176.600 -0.013 0.000 1.049 569 K CA 1.246 57.528 56.287 -0.009 0.000 0.933 569 K CB -0.179 32.318 32.500 -0.006 0.000 0.714 569 K HN 0.057 nan 8.250 nan 0.000 0.438 570 V N 1.692 121.594 119.914 -0.019 0.000 2.295 570 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 570 V C 2.435 178.511 176.094 -0.031 0.000 1.049 570 V CA 1.190 63.475 62.300 -0.024 0.000 1.024 570 V CB -0.354 31.448 31.823 -0.035 0.000 0.648 570 V HN 0.195 nan 8.190 nan 0.000 0.447 571 L N 0.133 121.337 121.223 -0.032 0.000 2.081 571 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 571 L C 2.083 178.935 176.870 -0.030 0.000 1.080 571 L CA 1.986 56.805 54.840 -0.034 0.000 0.754 571 L CB -1.113 40.931 42.059 -0.024 0.000 0.893 571 L HN 0.372 nan 8.230 nan 0.000 0.433 572 D N -1.473 118.916 120.400 -0.019 0.000 2.162 572 D HA -0.125 4.515 4.640 -0.000 0.000 0.203 572 D C 2.206 178.498 176.300 -0.012 0.000 0.967 572 D CA 0.596 54.588 54.000 -0.012 0.000 0.840 572 D CB 0.141 40.937 40.800 -0.005 0.000 0.972 572 D HN 0.061 nan 8.370 nan 0.000 0.482 573 K N 0.658 121.050 120.400 -0.015 0.000 2.025 573 K HA -0.034 4.286 4.320 -0.000 0.000 0.207 573 K C 2.034 178.624 176.600 -0.017 0.000 1.049 573 K CA 0.869 57.148 56.287 -0.013 0.000 0.933 573 K CB -0.766 31.728 32.500 -0.011 0.000 0.714 573 K HN 0.086 nan 8.250 nan 0.000 0.438 574 C N 0.562 119.844 119.300 -0.030 0.000 2.393 574 C HA -0.116 4.343 4.460 -0.000 0.000 0.276 574 C C 2.655 177.594 174.990 -0.086 0.000 1.215 574 C CA 1.169 60.147 59.018 -0.065 0.000 1.743 574 C CB -0.818 26.857 27.740 -0.108 0.000 2.044 574 C HN 0.590 nan 8.230 nan 0.000 0.464 575 Q N 1.106 120.865 119.800 -0.068 0.000 2.124 575 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 575 Q C 2.136 178.133 176.000 -0.004 0.000 0.977 575 Q CA 2.123 57.896 55.803 -0.050 0.000 0.850 575 Q CB -0.560 28.163 28.738 -0.027 0.000 0.901 575 Q HN 0.822 nan 8.270 nan 0.000 0.429 576 E N -1.193 119.013 120.200 0.011 0.000 2.107 576 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 576 E C 1.722 178.378 176.600 0.093 0.000 0.982 576 E CA 1.203 57.631 56.400 0.047 0.000 0.809 576 E CB 0.022 29.740 29.700 0.031 0.000 0.756 576 E HN 0.234 nan 8.360 nan 0.000 0.459 577 V N 1.531 121.482 119.914 0.062 0.000 2.358 577 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 577 V C 2.457 178.673 176.094 0.204 0.000 1.047 577 V CA 1.452 63.821 62.300 0.116 0.000 1.035 577 V CB -0.356 31.492 31.823 0.042 0.000 0.658 577 V HN 0.337 nan 8.190 nan 0.000 0.452 578 I N 0.130 120.748 120.570 0.079 0.000 2.163 578 I HA -0.260 3.910 4.170 -0.000 0.000 0.243 578 I C 2.696 178.891 176.117 0.130 0.000 1.085 578 I CA 1.984 63.319 61.300 0.059 0.000 1.347 578 I CB -0.433 37.494 38.000 -0.122 0.000 1.044 578 I HN 0.379 nan 8.210 nan 0.000 0.408 579 S N -0.095 115.675 115.700 0.117 0.000 2.402 579 S HA -0.250 4.220 4.470 -0.000 0.000 0.229 579 S C 1.825 176.512 174.600 0.146 0.000 1.021 579 S CA 0.989 59.256 58.200 0.112 0.000 0.974 579 S CB -0.483 62.770 63.200 0.088 0.000 0.800 579 S HN 0.583 nan 8.310 nan 0.000 0.484 580 W N 1.218 122.541 121.300 0.040 0.000 2.381 580 W HA 0.012 4.672 4.660 -0.000 0.000 0.301 580 W C 1.779 178.345 176.519 0.079 0.000 1.205 580 W CA 0.943 58.318 57.345 0.049 0.000 1.285 580 W CB -0.529 28.959 29.460 0.046 0.000 1.133 580 W HN 0.343 nan 8.180 nan 0.000 0.521 581 L N 1.292 122.683 121.223 0.280 0.000 2.046 581 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 581 L C 2.047 178.909 176.870 -0.014 0.000 1.077 581 L CA 2.578 57.513 54.840 0.158 0.000 0.747 581 L CB -1.400 40.855 42.059 0.326 0.000 0.896 581 L HN -0.012 nan 8.230 nan 0.000 0.432 582 D N -0.745 119.669 120.400 0.023 0.000 2.182 582 D HA -0.145 4.495 4.640 -0.000 0.000 0.201 582 D C 1.927 178.180 176.300 -0.078 0.000 0.986 582 D CA 1.248 55.248 54.000 -0.000 0.000 0.847 582 D CB 0.168 40.989 40.800 0.033 0.000 0.942 582 D HN 0.434 nan 8.370 nan 0.000 0.467 583 A N -0.711 122.011 122.820 -0.163 0.000 2.178 583 A HA 0.070 4.390 4.320 -0.000 0.000 0.211 583 A C 1.140 178.527 177.584 -0.328 0.000 1.157 583 A CA 0.269 52.179 52.037 -0.212 0.000 0.780 583 A CB 0.169 19.044 19.000 -0.208 0.000 0.828 583 A HN 0.140 nan 8.150 nan 0.000 0.476 584 N N -0.688 117.731 118.700 -0.469 0.000 2.588 584 N HA 0.053 4.793 4.740 -0.000 0.000 0.298 584 N C 0.158 175.514 175.510 -0.256 0.000 1.718 584 N CA 0.176 52.891 53.050 -0.559 0.000 0.888 584 N CB 0.698 38.389 38.487 -1.328 0.000 1.389 584 N HN 0.165 nan 8.380 nan 0.000 0.491 585 T N 0.317 114.821 114.554 -0.084 0.000 2.849 585 T HA -0.039 4.311 4.350 -0.000 0.000 0.270 585 T C 1.221 176.013 174.700 0.153 0.000 1.066 585 T CA 0.741 62.884 62.100 0.071 0.000 1.130 585 T CB 0.284 69.166 68.868 0.023 0.000 0.864 585 T HN 0.162 nan 8.240 nan 0.000 0.481 586 L N 0.919 122.176 121.223 0.056 0.000 2.984 586 L HA 0.533 4.873 4.340 -0.000 0.000 0.246 586 L C 0.809 177.696 176.870 0.028 0.000 1.268 586 L CA -0.416 54.465 54.840 0.069 0.000 1.054 586 L CB -1.489 40.583 42.059 0.022 0.000 1.393 586 L HN 0.115 nan 8.230 nan 0.000 0.532 587 A N -0.423 122.380 122.820 -0.028 0.000 2.272 587 A HA 0.449 4.769 4.320 -0.000 0.000 0.275 587 A C 0.598 178.078 177.584 -0.174 0.000 1.096 587 A CA -0.407 51.488 52.037 -0.237 0.000 0.822 587 A CB 0.656 19.324 19.000 -0.554 0.000 1.088 587 A HN 0.265 nan 8.150 nan 0.000 0.495 588 E N 0.279 120.381 120.200 -0.163 0.000 2.374 588 E HA 0.062 4.412 4.350 -0.000 0.000 0.260 588 E C 0.781 177.377 176.600 -0.006 0.000 1.101 588 E CA -0.355 56.024 56.400 -0.036 0.000 0.907 588 E CB 0.869 30.557 29.700 -0.020 0.000 1.014 588 E HN 0.717 nan 8.360 nan 0.000 0.427 589 K N 1.520 122.012 120.400 0.153 0.000 2.032 589 K HA -0.267 4.053 4.320 -0.000 0.000 0.218 589 K C 1.050 177.762 176.600 0.187 0.000 1.054 589 K CA 2.568 59.005 56.287 0.251 0.000 0.941 589 K CB -0.114 32.481 32.500 0.157 0.000 0.720 589 K HN 0.498 nan 8.250 nan 0.000 0.449 590 D N -0.585 119.867 120.400 0.086 0.000 2.363 590 D HA -0.099 4.541 4.640 -0.000 0.000 0.220 590 D C 1.050 177.378 176.300 0.047 0.000 0.994 590 D CA 0.712 54.754 54.000 0.069 0.000 0.890 590 D CB -0.009 40.816 40.800 0.041 0.000 0.906 590 D HN 0.466 nan 8.370 nan 0.000 0.530 591 E N -0.285 119.905 120.200 -0.016 0.000 2.106 591 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 591 E C 1.197 177.780 176.600 -0.028 0.000 0.984 591 E CA 0.753 57.134 56.400 -0.031 0.000 0.806 591 E CB -0.276 29.414 29.700 -0.016 0.000 0.750 591 E HN 0.321 nan 8.360 nan 0.000 0.458 592 F N 1.573 121.632 119.950 0.182 0.000 2.163 592 F HA -0.047 4.480 4.527 -0.000 0.000 0.297 592 F C 2.224 178.029 175.800 0.008 0.000 1.094 592 F CA 0.921 59.002 58.000 0.135 0.000 1.290 592 F CB -0.366 38.734 39.000 0.166 0.000 1.017 592 F HN -0.055 nan 8.300 nan 0.000 0.483 593 E N -0.950 119.370 120.200 0.200 0.000 2.077 593 E HA -0.277 4.073 4.350 -0.000 0.000 0.193 593 E C 1.992 178.597 176.600 0.008 0.000 0.989 593 E CA 1.487 57.936 56.400 0.081 0.000 0.800 593 E CB -0.294 29.452 29.700 0.077 0.000 0.746 593 E HN 0.494 nan 8.360 nan 0.000 0.452 594 H N 0.601 119.629 119.070 -0.070 0.000 2.353 594 H HA -0.057 4.499 4.556 -0.000 0.000 0.300 594 H C 1.891 177.101 175.328 -0.196 0.000 1.090 594 H CA 1.679 57.652 56.048 -0.124 0.000 1.327 594 H CB 0.232 29.918 29.762 -0.127 0.000 1.383 594 H HN -0.159 nan 8.280 nan 0.000 0.508 595 K N 0.157 120.365 120.400 -0.319 0.000 2.217 595 K HA 0.005 4.325 4.320 -0.000 0.000 0.202 595 K C 2.379 178.789 176.600 -0.317 0.000 1.051 595 K CA 0.643 56.652 56.287 -0.463 0.000 0.952 595 K CB -0.026 32.053 32.500 -0.702 0.000 0.736 595 K HN 0.188 nan 8.250 nan 0.000 0.453 596 R N 0.437 120.809 120.500 -0.215 0.000 2.115 596 R HA -0.078 4.262 4.340 -0.000 0.000 0.230 596 R C 1.545 177.660 176.300 -0.307 0.000 1.111 596 R CA 1.438 57.393 56.100 -0.242 0.000 0.976 596 R CB 0.084 30.273 30.300 -0.185 0.000 0.870 596 R HN 0.061 nan 8.270 nan 0.000 0.445 597 K N 0.277 120.512 120.400 -0.274 0.000 2.025 597 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 597 K C 2.002 178.446 176.600 -0.259 0.000 1.049 597 K CA 1.557 57.695 56.287 -0.248 0.000 0.933 597 K CB -0.075 32.294 32.500 -0.217 0.000 0.714 597 K HN 0.255 nan 8.250 nan 0.000 0.438 598 E N 0.693 120.684 120.200 -0.348 0.000 2.070 598 E HA -0.242 4.108 4.350 -0.000 0.000 0.197 598 E C 1.995 178.483 176.600 -0.187 0.000 1.004 598 E CA 1.288 57.519 56.400 -0.282 0.000 0.805 598 E CB -0.058 29.438 29.700 -0.340 0.000 0.744 598 E HN 0.087 nan 8.360 nan 0.000 0.451 599 L N 1.480 122.587 121.223 -0.193 0.000 2.072 599 L HA -0.159 4.181 4.340 -0.000 0.000 0.205 599 L C 2.248 179.083 176.870 -0.060 0.000 1.079 599 L CA 1.906 56.687 54.840 -0.098 0.000 0.752 599 L CB -0.407 41.619 42.059 -0.055 0.000 0.906 599 L HN 0.151 nan 8.230 nan 0.000 0.436 600 E N -0.672 119.411 120.200 -0.195 0.000 2.268 600 E HA -0.297 4.053 4.350 -0.000 0.000 0.195 600 E C 1.810 178.384 176.600 -0.043 0.000 0.995 600 E CA 1.126 57.438 56.400 -0.145 0.000 0.836 600 E CB -0.489 28.999 29.700 -0.353 0.000 0.763 600 E HN 0.829 nan 8.360 nan 0.000 0.491 601 Q N 1.088 120.848 119.800 -0.066 0.000 2.331 601 Q HA -0.023 4.317 4.340 -0.000 0.000 0.203 601 Q C 1.987 177.981 176.000 -0.010 0.000 0.944 601 Q CA 0.930 56.713 55.803 -0.034 0.000 0.892 601 Q CB 0.148 28.859 28.738 -0.044 0.000 0.983 601 Q HN 0.196 nan 8.270 nan 0.000 0.482 602 V N 0.362 120.268 119.914 -0.013 0.000 2.407 602 V HA -0.201 3.919 4.120 -0.000 0.000 0.245 602 V C 2.166 178.257 176.094 -0.005 0.000 1.041 602 V CA 1.381 63.678 62.300 -0.004 0.000 1.040 602 V CB -0.110 31.709 31.823 -0.007 0.000 0.671 602 V HN 0.571 nan 8.190 nan 0.000 0.455 603 C N -0.319 118.998 119.300 0.029 0.000 2.524 603 C HA 0.032 4.492 4.460 -0.000 0.000 0.284 603 C C 2.506 177.504 174.990 0.014 0.000 1.346 603 C CA 0.455 59.497 59.018 0.040 0.000 1.739 603 C CB -1.250 26.566 27.740 0.127 0.000 2.119 603 C HN 0.621 nan 8.230 nan 0.000 0.501 604 N N 1.564 120.291 118.700 0.045 0.000 2.120 604 N HA -0.118 4.622 4.740 -0.000 0.000 0.188 604 N C -1.148 174.299 175.510 -0.105 0.000 1.024 604 N CA 1.319 54.374 53.050 0.008 0.000 0.852 604 N CB -0.767 37.740 38.487 0.033 0.000 1.003 604 N HN 0.446 nan 8.380 nan 0.000 0.424 605 P HA -0.105 nan 4.420 nan 0.000 0.216 605 P C 1.233 178.316 177.300 -0.362 0.000 1.153 605 P CA 1.013 63.836 63.100 -0.463 0.000 0.848 605 P CB 0.053 31.331 31.700 -0.703 0.000 0.787 606 I N -1.595 118.846 120.570 -0.215 0.000 2.252 606 I HA -0.207 3.962 4.170 -0.000 0.000 0.245 606 I C 2.194 178.245 176.117 -0.110 0.000 1.102 606 I CA 1.245 62.460 61.300 -0.142 0.000 1.385 606 I CB -0.369 37.582 38.000 -0.083 0.000 1.064 606 I HN -0.116 nan 8.210 nan 0.000 0.414 607 I N 0.284 120.797 120.570 -0.095 0.000 2.584 607 I HA -0.191 3.979 4.170 -0.000 0.000 0.255 607 I C 2.622 178.697 176.117 -0.069 0.000 1.145 607 I CA 1.315 62.570 61.300 -0.074 0.000 1.462 607 I CB -0.107 37.849 38.000 -0.072 0.000 1.102 607 I HN 0.192 nan 8.210 nan 0.000 0.433 608 S N 0.059 115.710 115.700 -0.082 0.000 2.446 608 S HA 0.131 4.601 4.470 -0.000 0.000 0.225 608 S C 1.855 176.416 174.600 -0.066 0.000 1.016 608 S CA 0.396 58.556 58.200 -0.066 0.000 0.943 608 S CB -0.660 62.501 63.200 -0.065 0.000 0.786 608 S HN 0.676 nan 8.310 nan 0.000 0.508 609 G N 1.205 109.947 108.800 -0.096 0.000 2.225 609 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.267 609 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.267 609 G C 0.459 175.336 174.900 -0.038 0.000 1.024 609 G CA 0.461 45.520 45.100 -0.069 0.000 0.784 609 G HN 0.459 nan 8.290 nan 0.000 0.507 610 L N -0.766 120.416 121.223 -0.068 0.000 2.201 610 L HA 0.123 4.462 4.340 -0.000 0.000 0.212 610 L C 2.446 179.407 176.870 0.152 0.000 1.105 610 L CA 1.274 56.126 54.840 0.020 0.000 0.775 610 L CB -1.021 41.045 42.059 0.011 0.000 0.913 610 L HN 0.646 nan 8.230 nan 0.000 0.440 611 Y N -0.795 119.506 120.300 0.002 0.000 2.632 611 Y HA -0.017 4.533 4.550 -0.000 0.000 0.301 611 Y C 0.927 176.827 175.900 0.000 0.000 1.172 611 Y CA -0.491 57.609 58.100 0.001 0.000 1.328 611 Y CB 0.223 38.683 38.460 0.000 0.000 1.016 611 Y HN 0.317 nan 8.280 nan 0.000 0.529 612 Q N -0.782 119.107 119.800 0.148 0.000 2.248 612 Q HA 0.476 4.816 4.340 -0.000 0.000 0.263 612 Q C 0.576 176.610 176.000 0.057 0.000 1.007 612 Q CA 0.167 56.022 55.803 0.086 0.000 0.877 612 Q CB 2.168 30.941 28.738 0.059 0.000 1.315 612 Q HN 0.352 nan 8.270 nan 0.000 0.454 613 G N 0.270 109.095 108.800 0.041 0.000 2.796 613 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.198 613 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.198 613 G C 0.833 175.745 174.900 0.021 0.000 1.062 613 G CA 0.179 45.296 45.100 0.028 0.000 0.752 613 G HN 0.662 nan 8.290 nan 0.000 0.487 614 A N 1.059 123.892 122.820 0.022 0.000 2.119 614 A HA 0.561 4.881 4.320 -0.000 0.000 0.217 614 A C 1.622 179.211 177.584 0.009 0.000 1.153 614 A CA 1.999 54.044 52.037 0.013 0.000 0.692 614 A CB -0.464 18.541 19.000 0.009 0.000 0.799 614 A HN 1.758 nan 8.150 nan 0.000 0.458 615 G N -1.338 107.469 108.800 0.011 0.000 2.356 615 G HA2 0.565 4.525 3.960 -0.000 0.000 0.298 615 G HA3 0.565 4.525 3.960 -0.000 0.000 0.298 615 G C 0.006 174.911 174.900 0.008 0.000 1.145 615 G CA 0.176 45.281 45.100 0.008 0.000 0.850 615 G HN 1.125 nan 8.290 nan 0.000 0.487 616 G N 0.000 108.803 108.800 0.006 0.000 5.446 616 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 616 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 616 G CA 0.000 45.103 45.100 0.005 0.000 0.502 616 G HN 0.000 nan 8.290 nan 0.000 0.925