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_A DATA FIRST_RESID 530 DATA SEQUENCE NAAAERVSAK NALESYAFNX KSAVEDEGLK GKISEADKKK VLDKCQEVIS DATA SEQUENCE WLDANTLAEK DEFEHKRKEL EQVCNPIISG LYQG 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 0.000 175.528 175.510 0.030 0.000 1.280 530 N CA 0.000 53.064 53.050 0.023 0.000 0.885 530 N CB 0.000 38.499 38.487 0.020 0.000 1.341 531 A N 3.319 126.158 122.820 0.031 0.000 1.908 531 A HA 0.034 4.354 4.320 0.000 0.000 0.218 531 A C 2.115 179.728 177.584 0.049 0.000 1.181 531 A CA 2.403 54.464 52.037 0.040 0.000 0.627 531 A CB -0.785 18.237 19.000 0.036 0.000 0.818 531 A HN 0.940 nan 8.150 nan 0.000 0.445 532 A N -0.216 122.630 122.820 0.042 0.000 1.877 532 A HA 0.149 4.469 4.320 0.000 0.000 0.216 532 A C 2.524 180.136 177.584 0.047 0.000 1.186 532 A CA 2.199 54.264 52.037 0.046 0.000 0.620 532 A CB -1.052 17.969 19.000 0.034 0.000 0.822 532 A HN 1.098 nan 8.150 nan 0.000 0.443 533 A N -0.317 122.526 122.820 0.037 0.000 1.930 533 A HA -0.142 4.178 4.320 0.000 0.000 0.217 533 A C 1.899 179.507 177.584 0.040 0.000 1.175 533 A CA 1.632 53.688 52.037 0.032 0.000 0.627 533 A CB -0.499 18.516 19.000 0.024 0.000 0.815 533 A HN 0.637 nan 8.150 nan 0.000 0.443 534 E N -0.789 119.440 120.200 0.049 0.000 2.106 534 E HA -0.169 4.181 4.350 0.000 0.000 0.192 534 E C 2.276 178.928 176.600 0.087 0.000 0.984 534 E CA 0.934 57.370 56.400 0.059 0.000 0.806 534 E CB -0.150 29.585 29.700 0.059 0.000 0.750 534 E HN 0.572 nan 8.360 nan 0.000 0.458 535 R N 0.716 121.279 120.500 0.106 0.000 2.081 535 R HA -0.125 4.215 4.340 0.000 0.000 0.235 535 R C 2.176 178.547 176.300 0.118 0.000 1.131 535 R CA 1.109 57.314 56.100 0.175 0.000 0.960 535 R CB -0.103 30.308 30.300 0.187 0.000 0.856 535 R HN 0.058 nan 8.270 nan 0.000 0.436 536 V N 0.130 120.076 119.914 0.053 0.000 2.453 536 V HA -0.165 3.955 4.120 0.000 0.000 0.247 536 V C 2.203 178.273 176.094 -0.041 0.000 1.048 536 V CA 1.783 64.076 62.300 -0.012 0.000 1.049 536 V CB -0.021 31.802 31.823 -0.000 0.000 0.672 536 V HN 0.350 nan 8.190 nan 0.000 0.457 537 S N -0.042 115.658 115.700 0.000 0.000 2.383 537 S HA -0.127 4.343 4.470 0.000 0.000 0.227 537 S C 2.186 176.784 174.600 -0.004 0.000 1.026 537 S CA 1.354 59.555 58.200 0.002 0.000 0.981 537 S CB -0.312 62.901 63.200 0.021 0.000 0.818 537 S HN 0.648 nan 8.310 nan 0.000 0.472 538 A N 1.510 124.342 122.820 0.021 0.000 1.930 538 A HA -0.099 4.221 4.320 0.000 0.000 0.217 538 A C 1.983 179.507 177.584 -0.100 0.000 1.175 538 A CA 1.779 53.846 52.037 0.051 0.000 0.627 538 A CB -0.450 18.669 19.000 0.198 0.000 0.815 538 A HN 0.505 nan 8.150 nan 0.000 0.443 539 K N 0.016 120.178 120.400 -0.398 0.000 2.057 539 K HA -0.127 4.193 4.320 0.000 0.000 0.206 539 K C 1.701 178.112 176.600 -0.315 0.000 1.050 539 K CA 1.657 57.430 56.287 -0.857 0.000 0.935 539 K CB -0.344 31.480 32.500 -1.127 0.000 0.715 539 K HN 0.621 nan 8.250 nan 0.000 0.439 540 N N -0.036 118.562 118.700 -0.169 0.000 2.223 540 N HA -0.143 4.597 4.740 0.000 0.000 0.185 540 N C 1.734 177.247 175.510 0.005 0.000 1.016 540 N CA 0.816 53.831 53.050 -0.058 0.000 0.863 540 N CB -0.095 38.371 38.487 -0.035 0.000 0.983 540 N HN 0.289 nan 8.380 nan 0.000 0.429 541 A N 0.993 123.819 122.820 0.010 0.000 1.897 541 A HA -0.059 4.261 4.320 0.000 0.000 0.215 541 A C 2.083 179.728 177.584 0.102 0.000 1.181 541 A CA 0.745 52.822 52.037 0.066 0.000 0.620 541 A CB -0.521 18.516 19.000 0.062 0.000 0.821 541 A HN 0.220 nan 8.150 nan 0.000 0.443 542 L N 0.287 121.545 121.223 0.059 0.000 2.046 542 L HA -0.130 4.210 4.340 0.000 0.000 0.208 542 L C 2.247 179.195 176.870 0.130 0.000 1.077 542 L CA 2.705 57.594 54.840 0.081 0.000 0.747 542 L CB -0.674 41.443 42.059 0.096 0.000 0.896 542 L HN 0.613 nan 8.230 nan 0.000 0.432 543 E N -1.050 119.222 120.200 0.121 0.000 2.051 543 E HA -0.198 4.152 4.350 0.000 0.000 0.192 543 E C 2.072 178.840 176.600 0.280 0.000 0.991 543 E CA 1.392 57.918 56.400 0.210 0.000 0.799 543 E CB -0.071 29.738 29.700 0.180 0.000 0.748 543 E HN 0.568 nan 8.360 nan 0.000 0.449 544 S N -0.263 115.556 115.700 0.198 0.000 2.370 544 S HA -0.198 4.272 4.470 0.000 0.000 0.226 544 S C 1.619 176.341 174.600 0.204 0.000 1.033 544 S CA 1.387 59.696 58.200 0.182 0.000 1.011 544 S CB -0.519 62.748 63.200 0.112 0.000 0.852 544 S HN 0.435 nan 8.310 nan 0.000 0.457 545 Y N 1.868 122.214 120.300 0.076 0.000 2.163 545 Y HA -0.154 4.396 4.550 0.000 0.000 0.288 545 Y C 2.521 178.437 175.900 0.027 0.000 1.136 545 Y CA 1.164 59.291 58.100 0.045 0.000 1.147 545 Y CB -0.547 37.927 38.460 0.024 0.000 0.987 545 Y HN 0.252 nan 8.280 nan 0.000 0.509 546 A N -0.208 122.760 122.820 0.248 0.000 1.883 546 A HA -0.219 4.101 4.320 0.000 0.000 0.217 546 A C 1.975 179.511 177.584 -0.079 0.000 1.186 546 A CA 1.954 54.014 52.037 0.037 0.000 0.624 546 A CB -1.355 17.573 19.000 -0.120 0.000 0.822 546 A HN 0.535 nan 8.150 nan 0.000 0.444 547 F N 0.380 120.373 119.950 0.072 0.000 2.293 547 F HA 0.009 4.536 4.527 -0.000 0.000 0.297 547 F C 1.437 177.242 175.800 0.009 0.000 1.089 547 F CA 0.446 58.469 58.000 0.037 0.000 1.377 547 F CB -0.373 38.645 39.000 0.030 0.000 1.051 547 F HN 0.123 nan 8.300 nan 0.000 0.511 551 S N 0.565 116.289 115.700 0.041 0.000 2.368 551 S HA 0.021 4.491 4.470 0.000 0.000 0.224 551 S C 1.904 176.507 174.600 0.005 0.000 1.029 551 S CA 1.498 59.719 58.200 0.036 0.000 0.988 551 S CB -0.265 62.965 63.200 0.051 0.000 0.838 551 S HN 0.469 nan 8.310 nan 0.000 0.462 552 A N 1.325 124.136 122.820 -0.014 0.000 1.873 552 A HA -0.104 4.216 4.320 0.000 0.000 0.218 552 A C 2.426 179.989 177.584 -0.035 0.000 1.193 552 A CA 2.290 54.305 52.037 -0.037 0.000 0.629 552 A CB -1.335 17.624 19.000 -0.068 0.000 0.826 552 A HN 1.099 nan 8.150 nan 0.000 0.447 553 V N -2.491 117.405 119.914 -0.030 0.000 3.041 553 V HA -0.002 4.118 4.120 0.000 0.000 0.260 553 V C 1.467 177.553 176.094 -0.015 0.000 1.105 553 V CA 2.006 64.290 62.300 -0.027 0.000 1.125 553 V CB -0.687 31.122 31.823 -0.023 0.000 0.730 553 V HN 0.565 nan 8.190 nan 0.000 0.479 554 E N 0.814 121.011 120.200 -0.006 0.000 2.511 554 E HA 0.002 4.352 4.350 0.000 0.000 0.196 554 E C 0.351 176.951 176.600 -0.001 0.000 1.066 554 E CA 0.134 56.534 56.400 0.000 0.000 0.871 554 E CB -0.002 29.705 29.700 0.011 0.000 0.863 554 E HN 0.633 nan 8.360 nan 0.000 0.520 555 D N 1.386 121.781 120.400 -0.007 0.000 2.343 555 D HA -0.066 4.574 4.640 0.000 0.000 0.255 555 D C 1.034 177.328 176.300 -0.009 0.000 1.187 555 D CA 0.040 54.035 54.000 -0.008 0.000 0.875 555 D CB 0.991 41.783 40.800 -0.014 0.000 1.136 555 D HN 0.198 nan 8.370 nan 0.000 0.469 556 E N 2.064 122.261 120.200 -0.005 0.000 2.209 556 E HA -0.136 4.214 4.350 0.000 0.000 0.196 556 E C 1.365 177.961 176.600 -0.007 0.000 0.993 556 E CA 1.075 57.472 56.400 -0.005 0.000 0.819 556 E CB -0.195 29.504 29.700 -0.002 0.000 0.745 556 E HN 0.465 nan 8.360 nan 0.000 0.477 557 G N 0.752 109.547 108.800 -0.008 0.000 3.124 557 G HA2 0.055 4.015 3.960 0.000 0.000 0.212 557 G HA3 0.055 4.015 3.960 0.000 0.000 0.212 557 G C 1.091 175.982 174.900 -0.015 0.000 1.181 557 G CA -0.102 44.992 45.100 -0.009 0.000 0.803 557 G HN 0.230 nan 8.290 nan 0.000 0.529 558 L N -0.569 120.643 121.223 -0.018 0.000 2.808 558 L HA 0.247 4.587 4.340 0.000 0.000 0.246 558 L C 0.818 177.676 176.870 -0.019 0.000 1.153 558 L CA -0.240 54.586 54.840 -0.024 0.000 0.956 558 L CB 0.205 42.244 42.059 -0.034 0.000 1.270 558 L HN 0.040 nan 8.230 nan 0.000 0.528 559 K N 1.675 122.067 120.400 -0.013 0.000 2.405 559 K HA 0.043 4.363 4.320 0.000 0.000 0.273 559 K C 1.146 177.740 176.600 -0.010 0.000 1.116 559 K CA 0.960 57.241 56.287 -0.010 0.000 1.155 559 K CB 0.105 32.601 32.500 -0.007 0.000 0.858 559 K HN 0.383 nan 8.250 nan 0.000 0.477 560 G N 3.207 112.001 108.800 -0.010 0.000 2.159 560 G HA2 -0.294 3.666 3.960 0.000 0.000 0.256 560 G HA3 -0.294 3.666 3.960 0.000 0.000 0.256 560 G C 0.696 175.589 174.900 -0.012 0.000 0.977 560 G CA 0.439 45.533 45.100 -0.009 0.000 0.652 560 G HN 0.660 nan 8.290 nan 0.000 0.531 561 K N -0.917 119.473 120.400 -0.016 0.000 2.313 561 K HA 0.399 4.719 4.320 0.000 0.000 0.197 561 K C 0.986 177.570 176.600 -0.026 0.000 1.061 561 K CA 0.215 56.489 56.287 -0.022 0.000 0.980 561 K CB 1.038 33.521 32.500 -0.028 0.000 0.888 561 K HN 0.481 nan 8.250 nan 0.000 0.502 562 I N 2.151 122.706 120.570 -0.025 0.000 2.474 562 I HA 0.083 4.253 4.170 0.000 0.000 0.294 562 I C -0.208 175.899 176.117 -0.017 0.000 1.005 562 I CA -0.655 60.630 61.300 -0.025 0.000 1.113 562 I CB 1.776 39.758 38.000 -0.030 0.000 1.289 562 I HN 0.062 nan 8.210 nan 0.000 0.436 563 S N 5.370 121.062 115.700 -0.014 0.000 2.585 563 S HA 0.156 4.626 4.470 0.000 0.000 0.273 563 S C 0.896 175.490 174.600 -0.010 0.000 1.339 563 S CA -0.460 57.734 58.200 -0.010 0.000 1.028 563 S CB 1.431 64.625 63.200 -0.009 0.000 0.906 563 S HN 0.699 nan 8.310 nan 0.000 0.528 564 E N 1.710 121.906 120.200 -0.007 0.000 2.118 564 E HA -0.159 4.191 4.350 0.000 0.000 0.195 564 E C 2.272 178.869 176.600 -0.006 0.000 0.992 564 E CA 1.506 57.902 56.400 -0.006 0.000 0.804 564 E CB -0.714 28.983 29.700 -0.005 0.000 0.741 564 E HN 0.850 nan 8.360 nan 0.000 0.458 565 A N 1.519 124.336 122.820 -0.006 0.000 1.898 565 A HA -0.182 4.138 4.320 0.000 0.000 0.216 565 A C 1.880 179.460 177.584 -0.006 0.000 1.181 565 A CA 1.620 53.654 52.037 -0.005 0.000 0.620 565 A CB -0.304 18.693 19.000 -0.005 0.000 0.819 565 A HN 0.077 nan 8.150 nan 0.000 0.442 566 D N -0.405 119.991 120.400 -0.008 0.000 2.117 566 D HA -0.158 4.482 4.640 0.000 0.000 0.197 566 D C 1.947 178.242 176.300 -0.009 0.000 0.987 566 D CA 1.686 55.680 54.000 -0.009 0.000 0.829 566 D CB -0.206 40.587 40.800 -0.012 0.000 0.961 566 D HN 0.667 nan 8.370 nan 0.000 0.460 567 K N 1.242 121.635 120.400 -0.010 0.000 2.026 567 K HA -0.204 4.116 4.320 0.000 0.000 0.208 567 K C 2.036 178.631 176.600 -0.007 0.000 1.048 567 K CA 1.501 57.782 56.287 -0.010 0.000 0.929 567 K CB 0.015 32.509 32.500 -0.011 0.000 0.713 567 K HN -0.134 nan 8.250 nan 0.000 0.439 568 K N 1.217 121.613 120.400 -0.006 0.000 2.097 568 K HA -0.179 4.141 4.320 0.000 0.000 0.206 568 K C 2.079 178.676 176.600 -0.005 0.000 1.049 568 K CA 1.760 58.044 56.287 -0.005 0.000 0.933 568 K CB -0.081 32.417 32.500 -0.004 0.000 0.717 568 K HN 0.166 nan 8.250 nan 0.000 0.442 569 K N -0.124 120.273 120.400 -0.005 0.000 2.026 569 K HA -0.107 4.213 4.320 0.000 0.000 0.208 569 K C 1.795 178.391 176.600 -0.005 0.000 1.048 569 K CA 1.579 57.862 56.287 -0.006 0.000 0.929 569 K CB -0.102 32.394 32.500 -0.006 0.000 0.713 569 K HN 0.038 nan 8.250 nan 0.000 0.439 570 V N 1.142 121.055 119.914 -0.003 0.000 2.261 570 V HA -0.250 3.870 4.120 0.000 0.000 0.246 570 V C 2.263 178.356 176.094 -0.003 0.000 1.047 570 V CA 1.421 63.723 62.300 0.003 0.000 1.015 570 V CB -0.436 31.390 31.823 0.005 0.000 0.642 570 V HN 0.285 nan 8.190 nan 0.000 0.446 571 L N 0.125 121.344 121.223 -0.007 0.000 2.042 571 L HA -0.202 4.138 4.340 0.000 0.000 0.210 571 L C 2.170 179.031 176.870 -0.015 0.000 1.076 571 L CA 1.953 56.786 54.840 -0.011 0.000 0.749 571 L CB -1.235 40.819 42.059 -0.007 0.000 0.893 571 L HN 0.364 nan 8.230 nan 0.000 0.432 572 D N -0.980 119.413 120.400 -0.010 0.000 2.144 572 D HA -0.182 4.458 4.640 0.000 0.000 0.200 572 D C 2.241 178.533 176.300 -0.014 0.000 0.978 572 D CA 0.880 54.874 54.000 -0.009 0.000 0.833 572 D CB 0.076 40.873 40.800 -0.006 0.000 0.961 572 D HN 0.110 nan 8.370 nan 0.000 0.470 573 K N 0.488 120.878 120.400 -0.016 0.000 2.057 573 K HA -0.033 4.287 4.320 0.000 0.000 0.206 573 K C 2.025 178.606 176.600 -0.030 0.000 1.050 573 K CA 0.820 57.092 56.287 -0.024 0.000 0.935 573 K CB -0.572 31.912 32.500 -0.026 0.000 0.715 573 K HN 0.093 nan 8.250 nan 0.000 0.439 574 C N 0.883 120.164 119.300 -0.031 0.000 2.413 574 C HA -0.085 4.375 4.460 0.000 0.000 0.276 574 C C 2.569 177.505 174.990 -0.090 0.000 1.236 574 C CA 0.637 59.617 59.018 -0.063 0.000 1.735 574 C CB -0.698 27.000 27.740 -0.071 0.000 2.031 574 C HN 0.545 nan 8.230 nan 0.000 0.474 575 Q N 0.724 120.487 119.800 -0.061 0.000 2.124 575 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 575 Q C 2.084 178.077 176.000 -0.010 0.000 0.977 575 Q CA 2.098 57.873 55.803 -0.046 0.000 0.850 575 Q CB -0.566 28.160 28.738 -0.020 0.000 0.901 575 Q HN 0.919 nan 8.270 nan 0.000 0.429 576 E N -0.389 119.812 120.200 0.002 0.000 2.152 576 E HA -0.086 4.264 4.350 0.000 0.000 0.192 576 E C 1.893 178.541 176.600 0.080 0.000 0.983 576 E CA 1.056 57.479 56.400 0.039 0.000 0.818 576 E CB -0.268 29.445 29.700 0.023 0.000 0.758 576 E HN 0.012 nan 8.360 nan 0.000 0.467 577 V N 1.140 121.077 119.914 0.037 0.000 2.379 577 V HA -0.188 3.932 4.120 0.000 0.000 0.245 577 V C 2.380 178.575 176.094 0.167 0.000 1.044 577 V CA 1.562 63.911 62.300 0.081 0.000 1.036 577 V CB -0.352 31.470 31.823 -0.003 0.000 0.664 577 V HN 0.361 nan 8.190 nan 0.000 0.453 578 I N -0.214 120.377 120.570 0.036 0.000 2.226 578 I HA -0.241 3.929 4.170 0.000 0.000 0.245 578 I C 2.675 178.855 176.117 0.105 0.000 1.100 578 I CA 1.844 63.151 61.300 0.012 0.000 1.374 578 I CB -0.384 37.520 38.000 -0.160 0.000 1.057 578 I HN 0.326 nan 8.210 nan 0.000 0.413 579 S N -0.127 115.635 115.700 0.103 0.000 2.383 579 S HA -0.243 4.226 4.470 0.000 0.000 0.227 579 S C 1.808 176.498 174.600 0.151 0.000 1.026 579 S CA 1.057 59.321 58.200 0.107 0.000 0.981 579 S CB -0.429 62.823 63.200 0.086 0.000 0.818 579 S HN 0.571 nan 8.310 nan 0.000 0.472 580 W N 1.313 122.626 121.300 0.022 0.000 2.358 580 W HA -0.050 4.610 4.660 0.000 0.000 0.303 580 W C 1.785 178.345 176.519 0.068 0.000 1.208 580 W CA 1.046 58.412 57.345 0.035 0.000 1.274 580 W CB -0.425 29.053 29.460 0.030 0.000 1.138 580 W HN 0.345 nan 8.180 nan 0.000 0.515 581 L N 1.082 122.494 121.223 0.316 0.000 2.109 581 L HA -0.135 4.205 4.340 0.000 0.000 0.207 581 L C 1.901 178.774 176.870 0.006 0.000 1.086 581 L CA 2.452 57.401 54.840 0.182 0.000 0.760 581 L CB -1.465 40.790 42.059 0.326 0.000 0.910 581 L HN -0.034 nan 8.230 nan 0.000 0.437 582 D N -0.357 120.063 120.400 0.033 0.000 2.149 582 D HA -0.152 4.488 4.640 0.000 0.000 0.198 582 D C 1.901 178.158 176.300 -0.072 0.000 0.990 582 D CA 1.333 55.336 54.000 0.005 0.000 0.839 582 D CB 0.175 40.996 40.800 0.034 0.000 0.948 582 D HN 0.414 nan 8.370 nan 0.000 0.460 583 A N -0.823 121.904 122.820 -0.154 0.000 2.218 583 A HA 0.091 4.411 4.320 0.000 0.000 0.209 583 A C 0.999 178.383 177.584 -0.334 0.000 1.168 583 A CA 0.194 52.105 52.037 -0.211 0.000 0.804 583 A CB 0.152 19.029 19.000 -0.204 0.000 0.834 583 A HN 0.155 nan 8.150 nan 0.000 0.482 584 N N -0.893 117.541 118.700 -0.444 0.000 2.536 584 N HA 0.046 4.786 4.740 0.000 0.000 0.286 584 N C 0.210 175.586 175.510 -0.223 0.000 1.577 584 N CA 0.166 52.889 53.050 -0.545 0.000 0.883 584 N CB 0.670 38.350 38.487 -1.346 0.000 1.390 584 N HN 0.141 nan 8.380 nan 0.000 0.491 585 T N 0.395 114.903 114.554 -0.077 0.000 2.759 585 T HA -0.020 4.330 4.350 0.000 0.000 0.269 585 T C 1.301 176.094 174.700 0.156 0.000 1.042 585 T CA 0.750 62.888 62.100 0.063 0.000 1.140 585 T CB 0.262 69.141 68.868 0.018 0.000 0.864 585 T HN 0.178 nan 8.240 nan 0.000 0.455 586 L N 0.892 122.151 121.223 0.060 0.000 2.928 586 L HA 0.500 4.840 4.340 0.000 0.000 0.246 586 L C 0.978 177.862 176.870 0.022 0.000 1.239 586 L CA -0.261 54.623 54.840 0.073 0.000 1.035 586 L CB -1.630 40.443 42.059 0.023 0.000 1.360 586 L HN 0.129 nan 8.230 nan 0.000 0.529 587 A N -0.148 122.643 122.820 -0.048 0.000 2.366 587 A HA 0.282 4.602 4.320 0.000 0.000 0.250 587 A C 0.676 178.102 177.584 -0.264 0.000 1.099 587 A CA -0.302 51.572 52.037 -0.271 0.000 0.794 587 A CB 0.448 19.105 19.000 -0.572 0.000 1.056 587 A HN 0.279 nan 8.150 nan 0.000 0.499 588 E N 0.157 120.208 120.200 -0.249 0.000 2.373 588 E HA 0.044 4.394 4.350 0.000 0.000 0.263 588 E C 0.830 177.340 176.600 -0.150 0.000 1.073 588 E CA -0.257 56.068 56.400 -0.125 0.000 0.894 588 E CB 0.909 30.571 29.700 -0.064 0.000 1.008 588 E HN 0.721 nan 8.360 nan 0.000 0.420 589 K N 2.185 122.640 120.400 0.092 0.000 2.077 589 K HA -0.242 4.078 4.320 0.000 0.000 0.213 589 K C 1.239 177.934 176.600 0.157 0.000 1.051 589 K CA 2.379 58.804 56.287 0.230 0.000 0.929 589 K CB -0.002 32.598 32.500 0.167 0.000 0.715 589 K HN 0.579 nan 8.250 nan 0.000 0.451 590 D N -0.616 119.828 120.400 0.074 0.000 2.317 590 D HA -0.150 4.490 4.640 0.000 0.000 0.211 590 D C 1.065 177.416 176.300 0.085 0.000 0.966 590 D CA 0.825 54.881 54.000 0.093 0.000 0.876 590 D CB -0.049 40.803 40.800 0.086 0.000 0.927 590 D HN 0.510 nan 8.370 nan 0.000 0.519 591 E N -0.270 119.913 120.200 -0.029 0.000 2.107 591 E HA -0.072 4.278 4.350 0.000 0.000 0.191 591 E C 1.645 178.233 176.600 -0.020 0.000 0.982 591 E CA 0.659 57.034 56.400 -0.043 0.000 0.809 591 E CB -0.188 29.485 29.700 -0.044 0.000 0.756 591 E HN 0.268 nan 8.360 nan 0.000 0.459 592 F N 1.625 121.695 119.950 0.199 0.000 2.234 592 F HA -0.065 4.462 4.527 0.000 0.000 0.299 592 F C 2.123 177.932 175.800 0.014 0.000 1.087 592 F CA 0.891 58.977 58.000 0.143 0.000 1.340 592 F CB -0.355 38.752 39.000 0.177 0.000 1.031 592 F HN -0.024 nan 8.300 nan 0.000 0.500 593 E N -0.893 119.427 120.200 0.199 0.000 2.047 593 E HA -0.212 4.138 4.350 0.000 0.000 0.191 593 E C 1.977 178.568 176.600 -0.016 0.000 0.987 593 E CA 1.413 57.860 56.400 0.079 0.000 0.799 593 E CB -0.306 29.434 29.700 0.067 0.000 0.752 593 E HN 0.425 nan 8.360 nan 0.000 0.449 594 H N 0.465 119.490 119.070 -0.076 0.000 2.289 594 H HA -0.146 4.410 4.556 0.000 0.000 0.296 594 H C 2.046 177.250 175.328 -0.207 0.000 1.091 594 H CA 1.952 57.922 56.048 -0.131 0.000 1.274 594 H CB 0.074 29.754 29.762 -0.137 0.000 1.364 594 H HN -0.132 nan 8.280 nan 0.000 0.490 595 K N 0.425 120.716 120.400 -0.181 0.000 2.057 595 K HA -0.122 4.198 4.320 0.000 0.000 0.207 595 K C 2.301 178.753 176.600 -0.247 0.000 1.049 595 K CA 1.315 57.383 56.287 -0.366 0.000 0.931 595 K CB -0.082 31.992 32.500 -0.709 0.000 0.714 595 K HN 0.144 nan 8.250 nan 0.000 0.440 596 R N 0.430 120.829 120.500 -0.170 0.000 2.081 596 R HA -0.115 4.225 4.340 0.000 0.000 0.235 596 R C 1.778 177.926 176.300 -0.254 0.000 1.131 596 R CA 1.748 57.728 56.100 -0.201 0.000 0.960 596 R CB -0.033 30.194 30.300 -0.122 0.000 0.856 596 R HN 0.064 nan 8.270 nan 0.000 0.436 597 K N 0.149 120.429 120.400 -0.200 0.000 2.097 597 K HA -0.139 4.181 4.320 0.000 0.000 0.205 597 K C 2.002 178.493 176.600 -0.181 0.000 1.050 597 K CA 1.457 57.629 56.287 -0.192 0.000 0.938 597 K CB -0.013 32.369 32.500 -0.197 0.000 0.718 597 K HN 0.279 nan 8.250 nan 0.000 0.442 598 E N 0.595 120.689 120.200 -0.177 0.000 2.058 598 E HA -0.217 4.133 4.350 0.000 0.000 0.194 598 E C 1.890 178.396 176.600 -0.156 0.000 0.997 598 E CA 0.965 57.276 56.400 -0.149 0.000 0.801 598 E CB 0.027 29.632 29.700 -0.157 0.000 0.746 598 E HN 0.079 nan 8.360 nan 0.000 0.450 599 L N 1.445 122.542 121.223 -0.210 0.000 2.093 599 L HA -0.147 4.193 4.340 0.000 0.000 0.208 599 L C 1.775 178.505 176.870 -0.234 0.000 1.085 599 L CA 1.746 56.455 54.840 -0.218 0.000 0.755 599 L CB -0.268 41.615 42.059 -0.295 0.000 0.904 599 L HN 0.085 nan 8.230 nan 0.000 0.435 600 E N -0.740 119.266 120.200 -0.324 0.000 2.051 600 E HA -0.285 4.065 4.350 0.000 0.000 0.192 600 E C 2.089 178.649 176.600 -0.067 0.000 0.991 600 E CA 1.571 57.845 56.400 -0.210 0.000 0.799 600 E CB -0.221 29.355 29.700 -0.208 0.000 0.748 600 E HN 0.656 nan 8.360 nan 0.000 0.449 601 Q N 0.318 120.070 119.800 -0.079 0.000 2.197 601 Q HA -0.156 4.184 4.340 0.000 0.000 0.207 601 Q C 2.281 178.266 176.000 -0.026 0.000 0.984 601 Q CA 1.326 57.101 55.803 -0.045 0.000 0.869 601 Q CB -0.020 28.686 28.738 -0.055 0.000 0.906 601 Q HN 0.151 nan 8.270 nan 0.000 0.426 602 V N -0.713 119.183 119.914 -0.030 0.000 2.488 602 V HA -0.206 3.914 4.120 0.000 0.000 0.246 602 V C 2.011 178.115 176.094 0.017 0.000 1.046 602 V CA 1.219 63.512 62.300 -0.011 0.000 1.053 602 V CB -0.085 31.728 31.823 -0.017 0.000 0.679 602 V HN 0.475 nan 8.190 nan 0.000 0.458 603 C N -0.280 119.049 119.300 0.048 0.000 2.504 603 C HA 0.037 4.497 4.460 0.000 0.000 0.279 603 C C 2.657 177.697 174.990 0.083 0.000 1.358 603 C CA 0.032 59.110 59.018 0.099 0.000 1.747 603 C CB -1.109 26.780 27.740 0.249 0.000 2.037 603 C HN 0.569 nan 8.230 nan 0.000 0.503 604 N N 1.696 120.445 118.700 0.082 0.000 2.069 604 N HA -0.100 4.640 4.740 0.000 0.000 0.191 604 N C -0.703 174.834 175.510 0.045 0.000 1.031 604 N CA 1.766 54.861 53.050 0.075 0.000 0.852 604 N CB -1.594 36.929 38.487 0.060 0.000 1.018 604 N HN 0.344 nan 8.380 nan 0.000 0.423 605 P HA -0.095 nan 4.420 nan 0.000 0.216 605 P C 1.540 178.845 177.300 0.008 0.000 1.153 605 P CA 0.943 64.054 63.100 0.018 0.000 0.858 605 P CB -0.019 31.686 31.700 0.009 0.000 0.789 606 I N -1.147 119.423 120.570 0.001 0.000 2.142 606 I HA -0.198 3.972 4.170 0.000 0.000 0.240 606 I C 2.439 178.525 176.117 -0.052 0.000 1.078 606 I CA 1.590 62.877 61.300 -0.022 0.000 1.343 606 I CB -1.545 36.442 38.000 -0.022 0.000 1.046 606 I HN -0.049 nan 8.210 nan 0.000 0.405 607 I N 0.861 121.403 120.570 -0.047 0.000 2.151 607 I HA -0.310 3.860 4.170 0.000 0.000 0.243 607 I C 2.753 178.825 176.117 -0.075 0.000 1.080 607 I CA 1.498 62.732 61.300 -0.109 0.000 1.339 607 I CB -0.440 37.552 38.000 -0.014 0.000 1.039 607 I HN 0.150 nan 8.210 nan 0.000 0.409 608 S N 0.590 116.312 115.700 0.037 0.000 2.370 608 S HA -0.148 4.322 4.470 0.000 0.000 0.226 608 S C 2.127 176.757 174.600 0.051 0.000 1.033 608 S CA 1.425 59.678 58.200 0.088 0.000 1.011 608 S CB -0.755 62.488 63.200 0.073 0.000 0.852 608 S HN 0.672 nan 8.310 nan 0.000 0.457 609 G N 1.547 110.350 108.800 0.006 0.000 2.440 609 G HA2 -0.148 3.812 3.960 0.000 0.000 0.218 609 G HA3 -0.148 3.812 3.960 0.000 0.000 0.218 609 G C 1.298 176.184 174.900 -0.024 0.000 1.154 609 G CA 0.678 45.775 45.100 -0.005 0.000 0.767 609 G HN 0.460 nan 8.290 nan 0.000 0.552 610 L N -1.294 119.878 121.223 -0.085 0.000 2.156 610 L HA 0.042 4.382 4.340 0.000 0.000 0.208 610 L C 2.550 179.350 176.870 -0.117 0.000 1.095 610 L CA 0.686 55.442 54.840 -0.140 0.000 0.770 610 L CB -0.394 41.516 42.059 -0.250 0.000 0.914 610 L HN 0.233 nan 8.230 nan 0.000 0.439 611 Y N -0.558 119.740 120.300 -0.003 0.000 2.516 611 Y HA -0.176 4.374 4.550 -0.000 0.000 0.291 611 Y C 2.668 178.567 175.900 -0.002 0.000 1.131 611 Y CA 0.134 58.232 58.100 -0.003 0.000 1.281 611 Y CB 0.191 38.649 38.460 -0.003 0.000 1.013 611 Y HN 0.184 nan 8.280 nan 0.000 0.554 612 Q N 0.191 120.069 119.800 0.130 0.000 2.250 612 Q HA 0.123 4.463 4.340 0.000 0.000 0.200 612 Q C 1.268 177.299 176.000 0.052 0.000 0.941 612 Q CA 0.590 56.440 55.803 0.079 0.000 0.872 612 Q CB 0.051 28.821 28.738 0.054 0.000 0.965 612 Q HN 0.349 nan 8.270 nan 0.000 0.480 613 G N 0.000 108.822 108.800 0.037 0.000 5.446 613 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 613 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 613 G CA 0.000 45.113 45.100 0.022 0.000 0.502 613 G HN 0.000 nan 8.290 nan 0.000 0.925