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_B DATA FIRST_RESID 530 DATA SEQUENCE NAAAERVSAK NALESYAFNX KSAVEDXXXX XXISEADKKK VLDKCQEVIS DATA SEQUENCE WLDANTLAEK DEFEHKRKEL EQVCNPIISG LYQGAG 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 0.000 175.526 175.510 0.026 0.000 1.280 530 N CA 0.000 53.062 53.050 0.020 0.000 0.885 530 N CB 0.000 38.497 38.487 0.017 0.000 1.341 531 A N 0.363 123.200 122.820 0.028 0.000 1.902 531 A HA 0.198 4.518 4.320 -0.000 0.000 0.217 531 A C 2.125 179.736 177.584 0.045 0.000 1.181 531 A CA 2.817 54.876 52.037 0.036 0.000 0.623 531 A CB -1.415 17.605 19.000 0.033 0.000 0.818 531 A HN 1.144 nan 8.150 nan 0.000 0.443 532 A N -0.158 122.685 122.820 0.038 0.000 1.902 532 A HA 0.148 4.468 4.320 -0.000 0.000 0.217 532 A C 2.511 180.119 177.584 0.040 0.000 1.181 532 A CA 2.178 54.240 52.037 0.042 0.000 0.623 532 A CB -1.019 18.000 19.000 0.031 0.000 0.818 532 A HN 1.039 nan 8.150 nan 0.000 0.443 533 A N -0.141 122.698 122.820 0.031 0.000 1.877 533 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 533 A C 1.902 179.504 177.584 0.031 0.000 1.186 533 A CA 1.673 53.725 52.037 0.025 0.000 0.620 533 A CB -0.623 18.389 19.000 0.019 0.000 0.822 533 A HN 0.618 nan 8.150 nan 0.000 0.443 534 E N -0.791 119.432 120.200 0.039 0.000 2.085 534 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 534 E C 2.306 178.949 176.600 0.072 0.000 0.994 534 E CA 1.219 57.648 56.400 0.048 0.000 0.801 534 E CB -0.193 29.537 29.700 0.050 0.000 0.743 534 E HN 0.559 nan 8.360 nan 0.000 0.453 535 R N 0.697 121.253 120.500 0.093 0.000 2.073 535 R HA -0.133 4.206 4.340 -0.000 0.000 0.234 535 R C 2.215 178.572 176.300 0.095 0.000 1.134 535 R CA 1.244 57.440 56.100 0.161 0.000 0.952 535 R CB -0.119 30.285 30.300 0.175 0.000 0.850 535 R HN 0.069 nan 8.270 nan 0.000 0.433 536 V N 0.092 120.027 119.914 0.035 0.000 2.453 536 V HA -0.179 3.940 4.120 -0.000 0.000 0.247 536 V C 2.351 178.404 176.094 -0.068 0.000 1.048 536 V CA 1.876 64.156 62.300 -0.034 0.000 1.049 536 V CB -0.167 31.649 31.823 -0.010 0.000 0.672 536 V HN 0.410 nan 8.190 nan 0.000 0.457 537 S N 0.081 115.767 115.700 -0.023 0.000 2.368 537 S HA -0.201 4.269 4.470 -0.000 0.000 0.225 537 S C 2.170 176.753 174.600 -0.029 0.000 1.030 537 S CA 1.681 59.870 58.200 -0.020 0.000 0.999 537 S CB -0.313 62.891 63.200 0.006 0.000 0.844 537 S HN 0.615 nan 8.310 nan 0.000 0.459 538 A N 1.316 124.134 122.820 -0.003 0.000 1.933 538 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 538 A C 2.064 179.562 177.584 -0.144 0.000 1.175 538 A CA 2.049 54.097 52.037 0.018 0.000 0.628 538 A CB -0.681 18.420 19.000 0.167 0.000 0.814 538 A HN 0.690 nan 8.150 nan 0.000 0.444 539 K N -0.354 119.786 120.400 -0.433 0.000 2.057 539 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 539 K C 1.610 178.011 176.600 -0.332 0.000 1.050 539 K CA 1.669 57.441 56.287 -0.857 0.000 0.935 539 K CB -0.219 31.596 32.500 -1.142 0.000 0.715 539 K HN 0.369 nan 8.250 nan 0.000 0.439 540 N N 0.860 119.450 118.700 -0.183 0.000 2.188 540 N HA -0.106 4.634 4.740 -0.000 0.000 0.184 540 N C 1.642 177.147 175.510 -0.008 0.000 1.018 540 N CA 1.307 54.318 53.050 -0.066 0.000 0.858 540 N CB -0.446 38.014 38.487 -0.043 0.000 0.989 540 N HN 0.366 nan 8.380 nan 0.000 0.426 541 A N 0.993 123.805 122.820 -0.013 0.000 1.883 541 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 541 A C 2.213 179.836 177.584 0.065 0.000 1.186 541 A CA 1.161 53.217 52.037 0.031 0.000 0.624 541 A CB -0.789 18.219 19.000 0.014 0.000 0.822 541 A HN 0.254 nan 8.150 nan 0.000 0.444 542 L N -0.008 121.235 121.223 0.034 0.000 2.027 542 L HA -0.111 4.228 4.340 -0.000 0.000 0.206 542 L C 2.296 179.249 176.870 0.138 0.000 1.074 542 L CA 2.702 57.591 54.840 0.082 0.000 0.745 542 L CB -0.671 41.452 42.059 0.106 0.000 0.898 542 L HN 0.608 nan 8.230 nan 0.000 0.433 543 E N -0.871 119.399 120.200 0.117 0.000 2.077 543 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 543 E C 2.148 178.912 176.600 0.274 0.000 0.989 543 E CA 1.461 57.984 56.400 0.205 0.000 0.800 543 E CB -0.103 29.702 29.700 0.175 0.000 0.746 543 E HN 0.706 nan 8.360 nan 0.000 0.452 544 S N -0.693 115.124 115.700 0.195 0.000 2.395 544 S HA -0.168 4.302 4.470 -0.000 0.000 0.225 544 S C 2.040 176.743 174.600 0.173 0.000 1.027 544 S CA 0.684 58.994 58.200 0.182 0.000 0.965 544 S CB -0.678 62.586 63.200 0.107 0.000 0.812 544 S HN 0.499 nan 8.310 nan 0.000 0.482 545 Y N 2.613 122.947 120.300 0.057 0.000 2.097 545 Y HA -0.064 4.485 4.550 -0.000 0.000 0.282 545 Y C 2.717 178.623 175.900 0.011 0.000 1.152 545 Y CA 1.476 59.592 58.100 0.027 0.000 1.136 545 Y CB -0.934 37.530 38.460 0.007 0.000 0.975 545 Y HN 0.366 nan 8.280 nan 0.000 0.498 546 A N -0.036 122.895 122.820 0.185 0.000 1.873 546 A HA -0.232 4.087 4.320 -0.000 0.000 0.218 546 A C 2.057 179.542 177.584 -0.165 0.000 1.193 546 A CA 2.094 54.123 52.037 -0.013 0.000 0.629 546 A CB -1.501 17.437 19.000 -0.103 0.000 0.826 546 A HN 0.540 nan 8.150 nan 0.000 0.447 547 F N 0.456 120.414 119.950 0.012 0.000 2.186 547 F HA -0.043 4.484 4.527 -0.000 0.000 0.299 547 F C 1.484 177.253 175.800 -0.053 0.000 1.090 547 F CA 0.674 58.666 58.000 -0.013 0.000 1.307 547 F CB -0.537 38.463 39.000 -0.001 0.000 1.019 547 F HN 0.131 nan 8.300 nan 0.000 0.489 551 S N 0.999 116.700 115.700 0.002 0.000 2.355 551 S HA -0.035 4.435 4.470 -0.000 0.000 0.222 551 S C 1.968 176.556 174.600 -0.019 0.000 1.031 551 S CA 1.499 59.703 58.200 0.008 0.000 0.993 551 S CB -0.114 63.101 63.200 0.025 0.000 0.859 551 S HN 0.388 nan 8.310 nan 0.000 0.453 552 A N 0.911 123.705 122.820 -0.043 0.000 1.908 552 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 552 A C 2.458 180.016 177.584 -0.043 0.000 1.181 552 A CA 1.860 53.866 52.037 -0.052 0.000 0.627 552 A CB -1.329 17.619 19.000 -0.085 0.000 0.818 552 A HN 0.600 nan 8.150 nan 0.000 0.445 553 V N 0.192 120.079 119.914 -0.045 0.000 2.667 553 V HA -0.141 3.979 4.120 -0.000 0.000 0.252 553 V C 1.670 177.751 176.094 -0.022 0.000 1.065 553 V CA 2.104 64.382 62.300 -0.036 0.000 1.083 553 V CB -0.557 31.244 31.823 -0.038 0.000 0.692 553 V HN 0.701 nan 8.190 nan 0.000 0.468 554 E N 0.064 120.254 120.200 -0.017 0.000 2.403 554 E HA 0.043 4.393 4.350 -0.000 0.000 0.187 554 E C 0.080 176.675 176.600 -0.008 0.000 1.073 554 E CA -0.094 56.301 56.400 -0.008 0.000 0.888 554 E CB 0.122 29.821 29.700 -0.001 0.000 1.035 554 E HN 0.584 nan 8.360 nan 0.000 0.471 563 S N 1.462 117.166 115.700 0.006 0.000 2.550 563 S HA 0.004 4.474 4.470 -0.000 0.000 0.285 563 S C 0.932 175.536 174.600 0.006 0.000 1.326 563 S CA 1.167 59.373 58.200 0.009 0.000 1.037 563 S CB 0.373 63.583 63.200 0.016 0.000 0.838 563 S HN 0.763 nan 8.310 nan 0.000 0.519 564 E N 2.583 122.787 120.200 0.006 0.000 2.170 564 E HA 0.173 4.523 4.350 -0.000 0.000 0.191 564 E C 2.061 178.664 176.600 0.006 0.000 0.981 564 E CA 1.183 57.586 56.400 0.005 0.000 0.830 564 E CB -0.474 29.229 29.700 0.005 0.000 0.775 564 E HN 0.727 nan 8.360 nan 0.000 0.470 565 A N 0.815 123.641 122.820 0.009 0.000 1.898 565 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 565 A C 1.711 179.302 177.584 0.012 0.000 1.181 565 A CA 1.840 53.883 52.037 0.011 0.000 0.620 565 A CB -0.503 18.506 19.000 0.014 0.000 0.819 565 A HN 0.173 nan 8.150 nan 0.000 0.442 566 D N -0.628 119.780 120.400 0.013 0.000 2.178 566 D HA -0.105 4.535 4.640 -0.000 0.000 0.202 566 D C 1.874 178.175 176.300 0.002 0.000 0.974 566 D CA 1.317 55.324 54.000 0.012 0.000 0.841 566 D CB -0.190 40.618 40.800 0.014 0.000 0.953 566 D HN 0.600 nan 8.370 nan 0.000 0.478 567 K N 0.969 121.368 120.400 -0.001 0.000 2.032 567 K HA -0.182 4.138 4.320 -0.000 0.000 0.209 567 K C 1.993 178.591 176.600 -0.004 0.000 1.048 567 K CA 1.207 57.491 56.287 -0.006 0.000 0.927 567 K CB 0.130 32.627 32.500 -0.004 0.000 0.712 567 K HN -0.119 nan 8.250 nan 0.000 0.441 568 K N 0.976 121.376 120.400 0.001 0.000 2.057 568 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 568 K C 2.109 178.711 176.600 0.002 0.000 1.050 568 K CA 1.510 57.798 56.287 0.002 0.000 0.935 568 K CB -0.072 32.430 32.500 0.004 0.000 0.715 568 K HN -0.022 nan 8.250 nan 0.000 0.439 569 K N 0.745 121.148 120.400 0.005 0.000 2.074 569 K HA -0.133 4.186 4.320 -0.000 0.000 0.209 569 K C 1.876 178.478 176.600 0.003 0.000 1.048 569 K CA 1.559 57.850 56.287 0.007 0.000 0.926 569 K CB -0.344 32.164 32.500 0.013 0.000 0.713 569 K HN -0.023 nan 8.250 nan 0.000 0.444 570 V N 0.337 120.250 119.914 -0.002 0.000 2.358 570 V HA -0.186 3.933 4.120 -0.000 0.000 0.246 570 V C 2.160 178.245 176.094 -0.014 0.000 1.047 570 V CA 1.306 63.602 62.300 -0.007 0.000 1.035 570 V CB -0.417 31.395 31.823 -0.018 0.000 0.658 570 V HN 0.248 nan 8.190 nan 0.000 0.452 571 L N -0.081 121.133 121.223 -0.015 0.000 2.093 571 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 571 L C 2.161 179.021 176.870 -0.018 0.000 1.085 571 L CA 1.814 56.642 54.840 -0.020 0.000 0.755 571 L CB -1.210 40.841 42.059 -0.012 0.000 0.904 571 L HN 0.347 nan 8.230 nan 0.000 0.435 572 D N -0.833 119.563 120.400 -0.008 0.000 2.123 572 D HA -0.175 4.465 4.640 -0.000 0.000 0.200 572 D C 2.164 178.463 176.300 -0.002 0.000 0.976 572 D CA 0.800 54.799 54.000 -0.002 0.000 0.831 572 D CB 0.194 40.996 40.800 0.004 0.000 0.974 572 D HN 0.069 nan 8.370 nan 0.000 0.469 573 K N 0.768 121.167 120.400 -0.003 0.000 2.057 573 K HA -0.048 4.272 4.320 -0.000 0.000 0.206 573 K C 2.057 178.652 176.600 -0.008 0.000 1.050 573 K CA 0.874 57.160 56.287 -0.002 0.000 0.935 573 K CB -0.638 31.863 32.500 0.002 0.000 0.715 573 K HN 0.091 nan 8.250 nan 0.000 0.439 574 C N 0.351 119.637 119.300 -0.023 0.000 2.429 574 C HA -0.055 4.405 4.460 -0.000 0.000 0.277 574 C C 2.642 177.582 174.990 -0.084 0.000 1.262 574 C CA 0.923 59.906 59.018 -0.060 0.000 1.733 574 C CB -0.700 26.983 27.740 -0.096 0.000 2.010 574 C HN 0.592 nan 8.230 nan 0.000 0.483 575 Q N 1.517 121.282 119.800 -0.059 0.000 2.084 575 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 575 Q C 2.028 178.030 176.000 0.004 0.000 0.978 575 Q CA 2.355 58.133 55.803 -0.041 0.000 0.844 575 Q CB -0.357 28.370 28.738 -0.018 0.000 0.898 575 Q HN 0.811 nan 8.270 nan 0.000 0.426 576 E N -1.232 118.979 120.200 0.019 0.000 2.150 576 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 576 E C 1.643 178.305 176.600 0.102 0.000 0.985 576 E CA 1.462 57.896 56.400 0.057 0.000 0.814 576 E CB -0.534 29.193 29.700 0.045 0.000 0.752 576 E HN 0.192 nan 8.360 nan 0.000 0.466 577 V N 0.839 120.794 119.914 0.068 0.000 2.548 577 V HA -0.138 3.981 4.120 -0.000 0.000 0.249 577 V C 2.381 178.592 176.094 0.196 0.000 1.055 577 V CA 1.491 63.864 62.300 0.122 0.000 1.065 577 V CB -0.395 31.456 31.823 0.046 0.000 0.681 577 V HN 0.329 nan 8.190 nan 0.000 0.462 578 I N -0.037 120.571 120.570 0.064 0.000 2.179 578 I HA -0.221 3.948 4.170 -0.000 0.000 0.242 578 I C 2.557 178.745 176.117 0.119 0.000 1.088 578 I CA 1.651 62.975 61.300 0.040 0.000 1.357 578 I CB -0.362 37.554 38.000 -0.139 0.000 1.051 578 I HN 0.272 nan 8.210 nan 0.000 0.409 579 S N -0.160 115.608 115.700 0.113 0.000 2.368 579 S HA -0.252 4.218 4.470 -0.000 0.000 0.225 579 S C 1.566 176.253 174.600 0.144 0.000 1.030 579 S CA 1.381 59.646 58.200 0.109 0.000 0.999 579 S CB -0.531 62.725 63.200 0.094 0.000 0.844 579 S HN 0.597 nan 8.310 nan 0.000 0.459 580 W N 2.090 123.411 121.300 0.035 0.000 2.358 580 W HA -0.101 4.558 4.660 -0.001 0.000 0.303 580 W C 1.834 178.399 176.519 0.077 0.000 1.208 580 W CA 0.830 58.203 57.345 0.046 0.000 1.274 580 W CB -0.404 29.082 29.460 0.044 0.000 1.138 580 W HN 0.238 nan 8.180 nan 0.000 0.515 581 L N 1.121 122.532 121.223 0.313 0.000 2.141 581 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 581 L C 1.902 178.766 176.870 -0.011 0.000 1.094 581 L CA 2.527 57.484 54.840 0.195 0.000 0.763 581 L CB -1.335 40.932 42.059 0.347 0.000 0.908 581 L HN -0.034 nan 8.230 nan 0.000 0.437 582 D N -0.496 119.913 120.400 0.015 0.000 2.178 582 D HA -0.118 4.522 4.640 -0.000 0.000 0.201 582 D C 1.815 178.067 176.300 -0.081 0.000 0.980 582 D CA 1.233 55.230 54.000 -0.004 0.000 0.842 582 D CB 0.206 41.024 40.800 0.030 0.000 0.948 582 D HN 0.437 nan 8.370 nan 0.000 0.472 583 A N -0.804 121.908 122.820 -0.180 0.000 2.308 583 A HA 0.154 4.474 4.320 -0.000 0.000 0.217 583 A C 0.864 178.244 177.584 -0.340 0.000 1.216 583 A CA -0.099 51.806 52.037 -0.220 0.000 0.864 583 A CB 0.234 19.113 19.000 -0.203 0.000 0.902 583 A HN 0.082 nan 8.150 nan 0.000 0.499 584 N N -0.652 117.764 118.700 -0.473 0.000 2.571 584 N HA 0.068 4.808 4.740 -0.000 0.000 0.298 584 N C 0.315 175.693 175.510 -0.219 0.000 1.671 584 N CA 0.102 52.816 53.050 -0.559 0.000 0.900 584 N CB 0.694 38.361 38.487 -1.367 0.000 1.365 584 N HN 0.118 nan 8.380 nan 0.000 0.493 585 T N 0.396 114.908 114.554 -0.070 0.000 2.759 585 T HA -0.002 4.347 4.350 -0.000 0.000 0.269 585 T C 1.209 176.010 174.700 0.169 0.000 1.042 585 T CA 0.790 62.935 62.100 0.076 0.000 1.140 585 T CB 0.200 69.081 68.868 0.022 0.000 0.864 585 T HN 0.153 nan 8.240 nan 0.000 0.455 586 L N 1.054 122.320 121.223 0.073 0.000 2.912 586 L HA 0.508 4.848 4.340 -0.000 0.000 0.240 586 L C 0.946 177.830 176.870 0.023 0.000 1.262 586 L CA -0.361 54.528 54.840 0.081 0.000 1.058 586 L CB -1.672 40.403 42.059 0.026 0.000 1.383 586 L HN 0.115 nan 8.230 nan 0.000 0.512 587 A N -0.296 122.488 122.820 -0.059 0.000 2.292 587 A HA 0.374 4.694 4.320 -0.000 0.000 0.265 587 A C 0.660 178.095 177.584 -0.248 0.000 1.133 587 A CA -0.309 51.562 52.037 -0.277 0.000 0.807 587 A CB 0.554 19.219 19.000 -0.559 0.000 1.102 587 A HN 0.293 nan 8.150 nan 0.000 0.502 588 E N -0.249 119.804 120.200 -0.246 0.000 2.318 588 E HA 0.117 4.467 4.350 -0.000 0.000 0.265 588 E C 0.697 177.250 176.600 -0.078 0.000 1.069 588 E CA -0.465 55.883 56.400 -0.086 0.000 0.893 588 E CB 1.181 30.853 29.700 -0.047 0.000 1.076 588 E HN 0.711 nan 8.360 nan 0.000 0.414 589 K N 1.605 122.081 120.400 0.126 0.000 2.059 589 K HA -0.249 4.071 4.320 -0.000 0.000 0.212 589 K C 0.951 177.645 176.600 0.157 0.000 1.050 589 K CA 2.076 58.507 56.287 0.241 0.000 0.927 589 K CB 0.036 32.637 32.500 0.168 0.000 0.714 589 K HN 0.286 nan 8.250 nan 0.000 0.447 590 D N 0.647 121.088 120.400 0.068 0.000 2.149 590 D HA -0.153 4.486 4.640 -0.000 0.000 0.198 590 D C 1.735 178.058 176.300 0.039 0.000 0.990 590 D CA 1.364 55.396 54.000 0.053 0.000 0.839 590 D CB -0.080 40.736 40.800 0.027 0.000 0.948 590 D HN 0.488 nan 8.370 nan 0.000 0.460 591 E N -0.518 119.658 120.200 -0.041 0.000 2.106 591 E HA -0.130 4.219 4.350 -0.000 0.000 0.192 591 E C 1.985 178.566 176.600 -0.032 0.000 0.984 591 E CA 0.532 56.895 56.400 -0.062 0.000 0.806 591 E CB -0.152 29.507 29.700 -0.069 0.000 0.750 591 E HN 0.257 nan 8.360 nan 0.000 0.458 592 F N 1.618 121.667 119.950 0.165 0.000 2.102 592 F HA -0.117 4.410 4.527 -0.000 0.000 0.298 592 F C 2.241 178.051 175.800 0.016 0.000 1.105 592 F CA 1.157 59.232 58.000 0.125 0.000 1.239 592 F CB -0.553 38.536 39.000 0.149 0.000 0.991 592 F HN -0.028 nan 8.300 nan 0.000 0.474 593 E N -1.188 119.138 120.200 0.210 0.000 2.077 593 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 593 E C 2.029 178.632 176.600 0.006 0.000 0.989 593 E CA 1.423 57.874 56.400 0.085 0.000 0.800 593 E CB -0.323 29.421 29.700 0.073 0.000 0.746 593 E HN 0.462 nan 8.360 nan 0.000 0.452 594 H N 0.747 119.781 119.070 -0.059 0.000 2.352 594 H HA -0.083 4.473 4.556 -0.000 0.000 0.299 594 H C 1.846 177.068 175.328 -0.178 0.000 1.097 594 H CA 1.578 57.557 56.048 -0.114 0.000 1.311 594 H CB 0.333 30.020 29.762 -0.126 0.000 1.377 594 H HN -0.134 nan 8.280 nan 0.000 0.504 595 K N 0.258 120.582 120.400 -0.126 0.000 2.155 595 K HA -0.105 4.215 4.320 -0.000 0.000 0.203 595 K C 2.359 178.843 176.600 -0.194 0.000 1.052 595 K CA 0.931 57.061 56.287 -0.262 0.000 0.948 595 K CB -0.128 32.057 32.500 -0.524 0.000 0.728 595 K HN 0.348 nan 8.250 nan 0.000 0.448 596 R N 1.196 121.610 120.500 -0.142 0.000 2.090 596 R HA -0.068 4.271 4.340 -0.000 0.000 0.228 596 R C 1.920 178.065 176.300 -0.259 0.000 1.110 596 R CA 1.100 57.089 56.100 -0.185 0.000 0.973 596 R CB 0.160 30.372 30.300 -0.146 0.000 0.869 596 R HN -0.065 nan 8.270 nan 0.000 0.440 597 K N 0.903 121.154 120.400 -0.247 0.000 2.032 597 K HA -0.182 4.138 4.320 -0.000 0.000 0.209 597 K C 1.935 178.390 176.600 -0.242 0.000 1.048 597 K CA 1.761 57.893 56.287 -0.258 0.000 0.927 597 K CB -0.259 32.058 32.500 -0.306 0.000 0.712 597 K HN 0.413 nan 8.250 nan 0.000 0.441 598 E N 0.741 120.784 120.200 -0.263 0.000 2.070 598 E HA -0.214 4.135 4.350 -0.000 0.000 0.197 598 E C 2.053 178.575 176.600 -0.129 0.000 1.004 598 E CA 1.024 57.315 56.400 -0.183 0.000 0.805 598 E CB -0.156 29.447 29.700 -0.162 0.000 0.744 598 E HN 0.052 nan 8.360 nan 0.000 0.451 599 L N 1.689 122.829 121.223 -0.140 0.000 2.017 599 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 599 L C 2.337 179.169 176.870 -0.063 0.000 1.073 599 L CA 2.124 56.920 54.840 -0.073 0.000 0.745 599 L CB -0.494 41.536 42.059 -0.048 0.000 0.894 599 L HN 0.160 nan 8.230 nan 0.000 0.432 600 E N -1.504 118.560 120.200 -0.227 0.000 2.150 600 E HA -0.279 4.071 4.350 -0.000 0.000 0.193 600 E C 1.971 178.533 176.600 -0.062 0.000 0.985 600 E CA 1.184 57.469 56.400 -0.192 0.000 0.814 600 E CB -0.561 28.915 29.700 -0.372 0.000 0.752 600 E HN 0.661 nan 8.360 nan 0.000 0.466 601 Q N 0.657 120.410 119.800 -0.078 0.000 2.135 601 Q HA -0.131 4.209 4.340 -0.000 0.000 0.204 601 Q C 2.348 178.344 176.000 -0.007 0.000 0.981 601 Q CA 1.913 57.692 55.803 -0.040 0.000 0.856 601 Q CB 0.071 28.780 28.738 -0.048 0.000 0.902 601 Q HN 0.244 nan 8.270 nan 0.000 0.425 602 V N -0.886 119.026 119.914 -0.004 0.000 2.446 602 V HA -0.202 3.917 4.120 -0.000 0.000 0.244 602 V C 2.013 178.114 176.094 0.012 0.000 1.039 602 V CA 1.235 63.543 62.300 0.013 0.000 1.045 602 V CB -0.053 31.777 31.823 0.011 0.000 0.681 602 V HN 0.456 nan 8.190 nan 0.000 0.459 603 C N -0.160 119.165 119.300 0.042 0.000 2.527 603 C HA 0.067 4.527 4.460 -0.000 0.000 0.280 603 C C 2.645 177.653 174.990 0.029 0.000 1.353 603 C CA 0.087 59.138 59.018 0.055 0.000 1.749 603 C CB -1.057 26.773 27.740 0.151 0.000 2.088 603 C HN 0.564 nan 8.230 nan 0.000 0.508 604 N N 1.698 120.428 118.700 0.049 0.000 2.120 604 N HA -0.072 4.668 4.740 -0.000 0.000 0.188 604 N C -0.821 174.627 175.510 -0.104 0.000 1.024 604 N CA 1.582 54.642 53.050 0.017 0.000 0.852 604 N CB -1.489 37.013 38.487 0.025 0.000 1.003 604 N HN 0.375 nan 8.380 nan 0.000 0.424 605 P HA 0.008 nan 4.420 nan 0.000 0.216 605 P C 1.499 178.556 177.300 -0.404 0.000 1.153 605 P CA 0.882 63.698 63.100 -0.474 0.000 0.844 605 P CB 0.107 31.335 31.700 -0.788 0.000 0.787 606 I N -1.569 118.861 120.570 -0.233 0.000 2.353 606 I HA -0.164 4.006 4.170 -0.000 0.000 0.248 606 I C 2.154 178.208 176.117 -0.104 0.000 1.119 606 I CA 1.080 62.293 61.300 -0.145 0.000 1.417 606 I CB -0.379 37.579 38.000 -0.070 0.000 1.078 606 I HN -0.130 nan 8.210 nan 0.000 0.421 607 I N 0.670 121.186 120.570 -0.090 0.000 2.617 607 I HA -0.184 3.985 4.170 -0.000 0.000 0.256 607 I C 2.507 178.584 176.117 -0.067 0.000 1.167 607 I CA 1.189 62.447 61.300 -0.069 0.000 1.469 607 I CB -0.059 37.901 38.000 -0.068 0.000 1.098 607 I HN 0.160 nan 8.210 nan 0.000 0.436 608 S N -0.272 115.378 115.700 -0.084 0.000 2.528 608 S HA 0.200 4.669 4.470 -0.000 0.000 0.219 608 S C 1.804 176.364 174.600 -0.067 0.000 0.985 608 S CA 0.257 58.416 58.200 -0.069 0.000 0.914 608 S CB -0.438 62.717 63.200 -0.075 0.000 0.776 608 S HN 0.609 nan 8.310 nan 0.000 0.526 609 G N 1.457 110.206 108.800 -0.085 0.000 2.203 609 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.263 609 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.263 609 G C 0.502 175.371 174.900 -0.052 0.000 1.012 609 G CA 0.657 45.721 45.100 -0.061 0.000 0.749 609 G HN 0.546 nan 8.290 nan 0.000 0.512 610 L N -1.401 119.757 121.223 -0.109 0.000 2.275 610 L HA -0.005 4.335 4.340 -0.000 0.000 0.215 610 L C 2.338 179.260 176.870 0.087 0.000 1.119 610 L CA 0.843 55.657 54.840 -0.043 0.000 0.790 610 L CB -0.232 41.781 42.059 -0.078 0.000 0.919 610 L HN 0.351 nan 8.230 nan 0.000 0.443 611 Y N 0.134 120.435 120.300 0.002 0.000 2.578 611 Y HA -0.001 4.549 4.550 -0.000 0.000 0.297 611 Y C 1.324 177.225 175.900 0.000 0.000 1.176 611 Y CA -0.369 57.732 58.100 0.000 0.000 1.315 611 Y CB -0.754 37.706 38.460 0.000 0.000 1.031 611 Y HN 0.381 nan 8.280 nan 0.000 0.524 612 Q N -1.672 118.213 119.800 0.141 0.000 2.297 612 Q HA 0.642 4.982 4.340 -0.000 0.000 0.269 612 Q C 0.631 176.664 176.000 0.055 0.000 1.051 612 Q CA -0.322 55.533 55.803 0.086 0.000 0.869 612 Q CB 2.532 31.308 28.738 0.063 0.000 1.346 612 Q HN 0.199 nan 8.270 nan 0.000 0.457 613 G N 0.211 109.035 108.800 0.040 0.000 2.541 613 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.201 613 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.201 613 G C 0.907 175.820 174.900 0.021 0.000 1.026 613 G CA 0.348 45.465 45.100 0.027 0.000 0.687 613 G HN 0.907 nan 8.290 nan 0.000 0.492 614 A N 1.163 123.997 122.820 0.023 0.000 2.067 614 A HA 0.532 4.852 4.320 -0.000 0.000 0.219 614 A C 1.901 179.491 177.584 0.010 0.000 1.158 614 A CA 2.229 54.275 52.037 0.015 0.000 0.661 614 A CB -0.713 18.295 19.000 0.012 0.000 0.801 614 A HN 1.762 nan 8.150 nan 0.000 0.452 615 G N 0.000 108.807 108.800 0.011 0.000 5.446 615 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 615 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 615 G CA 0.000 45.104 45.100 0.007 0.000 0.502 615 G HN 0.000 nan 8.290 nan 0.000 0.925