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_F DATA FIRST_RESID 530 DATA SEQUENCE NAAAERVSAK NALESYAFNX KSAVEDXXXX XKISEADKKK VLDKCQEVIS DATA SEQUENCE WLDANTLAEK DEFEHKRKEL EQVCNPIISG LYQGA 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 0.000 175.521 175.510 0.018 0.000 1.280 530 N CA 0.000 53.058 53.050 0.013 0.000 0.885 530 N CB 0.000 38.494 38.487 0.012 0.000 1.341 531 A N 3.191 126.023 122.820 0.020 0.000 1.902 531 A HA 0.045 4.364 4.320 -0.000 0.000 0.217 531 A C 2.101 179.706 177.584 0.035 0.000 1.181 531 A CA 2.255 54.309 52.037 0.027 0.000 0.623 531 A CB -0.656 18.360 19.000 0.026 0.000 0.818 531 A HN 0.822 nan 8.150 nan 0.000 0.443 532 A N -0.124 122.715 122.820 0.030 0.000 1.902 532 A HA 0.149 4.469 4.320 -0.000 0.000 0.217 532 A C 2.518 180.121 177.584 0.031 0.000 1.181 532 A CA 2.170 54.227 52.037 0.033 0.000 0.623 532 A CB -1.046 17.969 19.000 0.025 0.000 0.818 532 A HN 1.056 nan 8.150 nan 0.000 0.443 533 A N -0.134 122.699 122.820 0.022 0.000 1.877 533 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 533 A C 1.909 179.505 177.584 0.021 0.000 1.186 533 A CA 1.678 53.725 52.037 0.016 0.000 0.620 533 A CB -0.581 18.426 19.000 0.011 0.000 0.822 533 A HN 0.637 nan 8.150 nan 0.000 0.443 534 E N -0.872 119.345 120.200 0.028 0.000 2.153 534 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 534 E C 2.287 178.921 176.600 0.056 0.000 0.988 534 E CA 0.968 57.388 56.400 0.034 0.000 0.811 534 E CB -0.159 29.561 29.700 0.034 0.000 0.746 534 E HN 0.569 nan 8.360 nan 0.000 0.466 535 R N 0.720 121.266 120.500 0.077 0.000 2.066 535 R HA -0.115 4.225 4.340 -0.000 0.000 0.232 535 R C 2.225 178.572 176.300 0.078 0.000 1.131 535 R CA 1.106 57.293 56.100 0.145 0.000 0.955 535 R CB -0.082 30.317 30.300 0.165 0.000 0.851 535 R HN 0.046 nan 8.270 nan 0.000 0.432 536 V N 0.174 120.100 119.914 0.020 0.000 2.515 536 V HA -0.184 3.936 4.120 -0.000 0.000 0.250 536 V C 2.325 178.373 176.094 -0.075 0.000 1.058 536 V CA 1.898 64.169 62.300 -0.048 0.000 1.064 536 V CB -0.104 31.705 31.823 -0.023 0.000 0.675 536 V HN 0.412 nan 8.190 nan 0.000 0.461 537 S N 0.035 115.717 115.700 -0.030 0.000 2.368 537 S HA -0.154 4.316 4.470 -0.000 0.000 0.224 537 S C 2.161 176.739 174.600 -0.036 0.000 1.029 537 S CA 1.570 59.755 58.200 -0.025 0.000 0.988 537 S CB -0.252 62.947 63.200 -0.001 0.000 0.838 537 S HN 0.602 nan 8.310 nan 0.000 0.462 538 A N 1.214 124.023 122.820 -0.018 0.000 1.902 538 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 538 A C 2.120 179.609 177.584 -0.159 0.000 1.181 538 A CA 1.864 53.901 52.037 0.000 0.000 0.623 538 A CB -0.667 18.412 19.000 0.132 0.000 0.818 538 A HN 0.632 nan 8.150 nan 0.000 0.443 539 K N -0.384 119.730 120.400 -0.477 0.000 2.026 539 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 539 K C 1.725 178.119 176.600 -0.343 0.000 1.048 539 K CA 1.576 57.323 56.287 -0.901 0.000 0.929 539 K CB -0.199 31.661 32.500 -1.066 0.000 0.713 539 K HN 0.396 nan 8.250 nan 0.000 0.439 540 N N 0.724 119.306 118.700 -0.197 0.000 2.149 540 N HA -0.158 4.582 4.740 -0.000 0.000 0.188 540 N C 1.562 177.065 175.510 -0.011 0.000 1.019 540 N CA 1.407 54.412 53.050 -0.076 0.000 0.857 540 N CB -0.381 38.076 38.487 -0.051 0.000 0.997 540 N HN 0.323 nan 8.380 nan 0.000 0.426 541 A N 0.584 123.398 122.820 -0.009 0.000 1.930 541 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 541 A C 2.192 179.833 177.584 0.095 0.000 1.175 541 A CA 0.802 52.871 52.037 0.054 0.000 0.627 541 A CB -0.572 18.457 19.000 0.049 0.000 0.815 541 A HN 0.237 nan 8.150 nan 0.000 0.443 542 L N 0.163 121.416 121.223 0.049 0.000 2.027 542 L HA -0.114 4.226 4.340 -0.000 0.000 0.206 542 L C 2.240 179.188 176.870 0.130 0.000 1.074 542 L CA 2.709 57.595 54.840 0.076 0.000 0.745 542 L CB -0.757 41.360 42.059 0.096 0.000 0.898 542 L HN 0.591 nan 8.230 nan 0.000 0.433 543 E N -0.876 119.395 120.200 0.118 0.000 2.058 543 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 543 E C 2.103 178.871 176.600 0.281 0.000 0.997 543 E CA 1.576 58.102 56.400 0.210 0.000 0.801 543 E CB -0.107 29.698 29.700 0.175 0.000 0.746 543 E HN 0.585 nan 8.360 nan 0.000 0.450 544 S N -0.357 115.461 115.700 0.198 0.000 2.365 544 S HA -0.213 4.257 4.470 -0.000 0.000 0.225 544 S C 1.631 176.351 174.600 0.200 0.000 1.039 544 S CA 1.484 59.791 58.200 0.177 0.000 1.033 544 S CB -0.539 62.725 63.200 0.107 0.000 0.887 544 S HN 0.435 nan 8.310 nan 0.000 0.447 545 Y N 1.737 122.077 120.300 0.067 0.000 2.145 545 Y HA -0.158 4.392 4.550 -0.000 0.000 0.286 545 Y C 2.505 178.421 175.900 0.026 0.000 1.145 545 Y CA 1.167 59.291 58.100 0.041 0.000 1.148 545 Y CB -0.503 37.969 38.460 0.021 0.000 0.981 545 Y HN 0.262 nan 8.280 nan 0.000 0.507 546 A N -0.226 122.745 122.820 0.250 0.000 1.877 546 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 546 A C 1.972 179.515 177.584 -0.068 0.000 1.186 546 A CA 1.838 53.901 52.037 0.043 0.000 0.620 546 A CB -1.348 17.581 19.000 -0.118 0.000 0.822 546 A HN 0.528 nan 8.150 nan 0.000 0.443 547 F N 0.595 120.591 119.950 0.076 0.000 2.206 547 F HA -0.033 4.494 4.527 -0.000 0.000 0.298 547 F C 1.456 177.267 175.800 0.017 0.000 1.090 547 F CA 0.556 58.582 58.000 0.043 0.000 1.323 547 F CB -0.489 38.530 39.000 0.032 0.000 1.028 547 F HN 0.125 nan 8.300 nan 0.000 0.492 551 S N 0.926 116.661 115.700 0.058 0.000 2.383 551 S HA -0.023 4.447 4.470 -0.000 0.000 0.227 551 S C 1.855 176.469 174.600 0.023 0.000 1.026 551 S CA 1.474 59.704 58.200 0.049 0.000 0.981 551 S CB -0.038 63.198 63.200 0.059 0.000 0.818 551 S HN 0.393 nan 8.310 nan 0.000 0.472 552 A N 0.778 123.604 122.820 0.011 0.000 1.897 552 A HA 0.088 4.408 4.320 -0.000 0.000 0.215 552 A C 2.351 179.936 177.584 0.002 0.000 1.181 552 A CA 1.421 53.457 52.037 -0.001 0.000 0.620 552 A CB -1.136 17.854 19.000 -0.017 0.000 0.821 552 A HN 0.415 nan 8.150 nan 0.000 0.443 553 V N 0.833 120.751 119.914 0.007 0.000 2.252 553 V HA -0.258 3.862 4.120 -0.000 0.000 0.249 553 V C 1.476 177.576 176.094 0.010 0.000 1.056 553 V CA 2.321 64.626 62.300 0.009 0.000 1.022 553 V CB -0.738 31.092 31.823 0.012 0.000 0.641 553 V HN 0.750 nan 8.190 nan 0.000 0.445 554 E N 0.459 120.667 120.200 0.014 0.000 2.351 554 E HA 0.126 4.476 4.350 -0.000 0.000 0.236 554 E C -0.160 176.447 176.600 0.012 0.000 1.341 554 E CA -0.139 56.269 56.400 0.014 0.000 1.579 554 E CB -0.129 29.583 29.700 0.021 0.000 1.393 554 E HN 0.617 nan 8.360 nan 0.000 0.438 562 I N -1.417 119.151 120.570 -0.003 0.000 3.501 562 I HA 0.646 4.816 4.170 -0.000 0.000 0.297 562 I C 0.754 176.872 176.117 0.002 0.000 1.199 562 I CA -1.025 60.275 61.300 0.000 0.000 0.987 562 I CB 1.368 39.370 38.000 0.005 0.000 1.365 562 I HN 0.362 nan 8.210 nan 0.000 0.574 563 S N 0.389 116.091 115.700 0.004 0.000 2.549 563 S HA -0.089 4.381 4.470 -0.000 0.000 0.278 563 S C 0.847 175.450 174.600 0.005 0.000 1.344 563 S CA 0.444 58.647 58.200 0.004 0.000 1.025 563 S CB 0.508 63.712 63.200 0.005 0.000 0.851 563 S HN 0.823 nan 8.310 nan 0.000 0.530 564 E N 2.223 122.425 120.200 0.004 0.000 2.371 564 E HA 0.213 4.563 4.350 -0.000 0.000 0.194 564 E C 1.769 178.372 176.600 0.005 0.000 1.012 564 E CA 1.086 57.489 56.400 0.004 0.000 0.860 564 E CB -0.407 29.295 29.700 0.004 0.000 0.811 564 E HN 0.705 nan 8.360 nan 0.000 0.502 565 A N 0.477 123.300 122.820 0.005 0.000 1.903 565 A HA -0.071 4.249 4.320 -0.000 0.000 0.213 565 A C 1.770 179.357 177.584 0.006 0.000 1.185 565 A CA 1.240 53.280 52.037 0.005 0.000 0.628 565 A CB -0.320 18.683 19.000 0.004 0.000 0.830 565 A HN 0.163 nan 8.150 nan 0.000 0.446 566 D N 0.225 120.629 120.400 0.007 0.000 2.123 566 D HA -0.150 4.490 4.640 -0.000 0.000 0.196 566 D C 1.840 178.147 176.300 0.011 0.000 0.992 566 D CA 1.315 55.321 54.000 0.010 0.000 0.833 566 D CB -0.222 40.585 40.800 0.012 0.000 0.954 566 D HN 0.440 nan 8.370 nan 0.000 0.455 567 K N 0.486 120.891 120.400 0.009 0.000 2.034 567 K HA -0.222 4.098 4.320 -0.000 0.000 0.214 567 K C 2.084 178.690 176.600 0.009 0.000 1.051 567 K CA 1.526 57.819 56.287 0.010 0.000 0.931 567 K CB -0.123 32.382 32.500 0.008 0.000 0.715 567 K HN 0.030 nan 8.250 nan 0.000 0.446 568 K N 1.378 121.782 120.400 0.007 0.000 2.211 568 K HA -0.177 4.143 4.320 -0.000 0.000 0.203 568 K C 1.904 178.507 176.600 0.005 0.000 1.050 568 K CA 1.432 57.722 56.287 0.006 0.000 0.945 568 K CB 0.075 32.578 32.500 0.005 0.000 0.732 568 K HN -0.054 nan 8.250 nan 0.000 0.451 569 K N 0.293 120.696 120.400 0.006 0.000 1.969 569 K HA -0.121 4.199 4.320 -0.000 0.000 0.216 569 K C 1.883 178.487 176.600 0.007 0.000 1.048 569 K CA 1.895 58.185 56.287 0.005 0.000 0.948 569 K CB -0.318 32.187 32.500 0.007 0.000 0.726 569 K HN -0.019 nan 8.250 nan 0.000 0.442 570 V N 1.288 121.210 119.914 0.013 0.000 2.278 570 V HA -0.293 3.827 4.120 -0.000 0.000 0.251 570 V C 2.284 178.385 176.094 0.011 0.000 1.062 570 V CA 1.614 63.926 62.300 0.020 0.000 1.038 570 V CB -0.508 31.332 31.823 0.028 0.000 0.646 570 V HN 0.309 nan 8.190 nan 0.000 0.447 571 L N -0.113 121.113 121.223 0.006 0.000 2.042 571 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 571 L C 2.185 179.052 176.870 -0.006 0.000 1.076 571 L CA 1.931 56.770 54.840 -0.001 0.000 0.749 571 L CB -1.355 40.706 42.059 0.003 0.000 0.893 571 L HN 0.378 nan 8.230 nan 0.000 0.432 572 D N -0.986 119.412 120.400 -0.002 0.000 2.149 572 D HA -0.161 4.479 4.640 -0.000 0.000 0.201 572 D C 2.209 178.504 176.300 -0.008 0.000 0.972 572 D CA 0.736 54.735 54.000 -0.003 0.000 0.835 572 D CB 0.149 40.949 40.800 -0.000 0.000 0.966 572 D HN 0.070 nan 8.370 nan 0.000 0.476 573 K N 0.694 121.088 120.400 -0.010 0.000 2.097 573 K HA -0.037 4.283 4.320 -0.000 0.000 0.205 573 K C 2.021 178.606 176.600 -0.025 0.000 1.050 573 K CA 0.790 57.066 56.287 -0.019 0.000 0.938 573 K CB -0.710 31.779 32.500 -0.019 0.000 0.718 573 K HN 0.092 nan 8.250 nan 0.000 0.442 574 C N 0.723 120.009 119.300 -0.024 0.000 2.413 574 C HA -0.065 4.395 4.460 -0.000 0.000 0.276 574 C C 2.533 177.477 174.990 -0.076 0.000 1.236 574 C CA 0.678 59.665 59.018 -0.053 0.000 1.735 574 C CB -0.608 27.096 27.740 -0.061 0.000 2.031 574 C HN 0.538 nan 8.230 nan 0.000 0.474 575 Q N 0.354 120.123 119.800 -0.051 0.000 2.230 575 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 575 Q C 2.236 178.236 176.000 0.001 0.000 0.963 575 Q CA 0.840 56.620 55.803 -0.039 0.000 0.866 575 Q CB -0.536 28.192 28.738 -0.018 0.000 0.931 575 Q HN 0.706 nan 8.270 nan 0.000 0.452 576 E N 0.421 120.627 120.200 0.009 0.000 2.051 576 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 576 E C 1.972 178.621 176.600 0.082 0.000 0.991 576 E CA 1.052 57.476 56.400 0.039 0.000 0.799 576 E CB 0.149 29.857 29.700 0.014 0.000 0.748 576 E HN 0.105 nan 8.360 nan 0.000 0.449 577 V N 1.360 121.298 119.914 0.040 0.000 2.343 577 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 577 V C 2.605 178.800 176.094 0.168 0.000 1.051 577 V CA 1.629 63.978 62.300 0.082 0.000 1.036 577 V CB -0.414 31.409 31.823 0.000 0.000 0.654 577 V HN 0.257 nan 8.190 nan 0.000 0.451 578 I N -0.431 120.168 120.570 0.047 0.000 2.286 578 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 578 I C 2.674 178.860 176.117 0.114 0.000 1.115 578 I CA 1.739 63.059 61.300 0.033 0.000 1.392 578 I CB -0.331 37.588 38.000 -0.136 0.000 1.065 578 I HN 0.260 nan 8.210 nan 0.000 0.418 579 S N -0.364 115.404 115.700 0.112 0.000 2.355 579 S HA -0.247 4.223 4.470 -0.000 0.000 0.222 579 S C 1.788 176.481 174.600 0.154 0.000 1.031 579 S CA 1.155 59.422 58.200 0.111 0.000 0.993 579 S CB -0.441 62.814 63.200 0.091 0.000 0.859 579 S HN 0.576 nan 8.310 nan 0.000 0.453 580 W N 1.635 122.950 121.300 0.025 0.000 2.338 580 W HA -0.147 4.513 4.660 0.000 0.000 0.304 580 W C 1.823 178.382 176.519 0.067 0.000 1.212 580 W CA 1.388 58.754 57.345 0.036 0.000 1.264 580 W CB -0.538 28.940 29.460 0.029 0.000 1.142 580 W HN 0.347 nan 8.180 nan 0.000 0.512 581 L N 1.054 122.485 121.223 0.347 0.000 2.046 581 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 581 L C 1.989 178.861 176.870 0.003 0.000 1.077 581 L CA 2.577 57.538 54.840 0.201 0.000 0.747 581 L CB -1.339 40.929 42.059 0.348 0.000 0.896 581 L HN -0.056 nan 8.230 nan 0.000 0.432 582 D N -0.533 119.886 120.400 0.032 0.000 2.149 582 D HA -0.141 4.499 4.640 -0.000 0.000 0.198 582 D C 1.989 178.246 176.300 -0.071 0.000 0.990 582 D CA 1.280 55.282 54.000 0.004 0.000 0.839 582 D CB 0.112 40.932 40.800 0.033 0.000 0.948 582 D HN 0.441 nan 8.370 nan 0.000 0.460 583 A N -0.607 122.126 122.820 -0.145 0.000 2.169 583 A HA 0.029 4.349 4.320 -0.000 0.000 0.212 583 A C 1.051 178.439 177.584 -0.327 0.000 1.153 583 A CA 0.439 52.354 52.037 -0.202 0.000 0.756 583 A CB 0.085 18.967 19.000 -0.197 0.000 0.813 583 A HN 0.176 nan 8.150 nan 0.000 0.471 584 N N -0.822 117.607 118.700 -0.451 0.000 2.588 584 N HA 0.046 4.786 4.740 -0.000 0.000 0.298 584 N C 0.138 175.506 175.510 -0.237 0.000 1.718 584 N CA 0.203 52.922 53.050 -0.551 0.000 0.888 584 N CB 0.672 38.379 38.487 -1.299 0.000 1.389 584 N HN 0.171 nan 8.380 nan 0.000 0.491 585 T N 0.312 114.827 114.554 -0.065 0.000 2.849 585 T HA -0.027 4.323 4.350 -0.000 0.000 0.270 585 T C 1.352 176.150 174.700 0.164 0.000 1.066 585 T CA 0.690 62.845 62.100 0.091 0.000 1.130 585 T CB 0.302 69.190 68.868 0.035 0.000 0.864 585 T HN 0.187 nan 8.240 nan 0.000 0.481 586 L N 0.872 122.128 121.223 0.054 0.000 2.848 586 L HA 0.497 4.837 4.340 -0.000 0.000 0.240 586 L C 1.034 177.911 176.870 0.012 0.000 1.232 586 L CA -0.274 54.604 54.840 0.063 0.000 1.031 586 L CB -1.701 40.368 42.059 0.016 0.000 1.338 586 L HN 0.143 nan 8.230 nan 0.000 0.509 587 A N -0.162 122.612 122.820 -0.077 0.000 2.327 587 A HA 0.296 4.616 4.320 -0.000 0.000 0.255 587 A C 0.716 178.143 177.584 -0.260 0.000 1.099 587 A CA -0.318 51.538 52.037 -0.303 0.000 0.801 587 A CB 0.492 19.128 19.000 -0.605 0.000 1.062 587 A HN 0.265 nan 8.150 nan 0.000 0.496 588 E N 0.414 120.483 120.200 -0.220 0.000 2.371 588 E HA 0.056 4.406 4.350 -0.000 0.000 0.257 588 E C 0.736 177.271 176.600 -0.109 0.000 1.134 588 E CA -0.510 55.835 56.400 -0.092 0.000 0.919 588 E CB 0.645 30.316 29.700 -0.048 0.000 1.025 588 E HN 0.682 nan 8.360 nan 0.000 0.438 589 K N 1.160 121.598 120.400 0.062 0.000 2.044 589 K HA -0.212 4.108 4.320 -0.000 0.000 0.210 589 K C 0.976 177.602 176.600 0.042 0.000 1.049 589 K CA 1.653 58.034 56.287 0.156 0.000 0.927 589 K CB 0.043 32.603 32.500 0.100 0.000 0.713 589 K HN 0.337 nan 8.250 nan 0.000 0.443 590 D N 0.677 121.044 120.400 -0.055 0.000 2.144 590 D HA -0.133 4.507 4.640 -0.000 0.000 0.199 590 D C 1.766 177.922 176.300 -0.239 0.000 0.984 590 D CA 1.108 54.993 54.000 -0.193 0.000 0.834 590 D CB -0.039 40.690 40.800 -0.119 0.000 0.955 590 D HN 0.407 nan 8.370 nan 0.000 0.465 591 E N -0.443 119.691 120.200 -0.110 0.000 2.072 591 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 591 E C 1.934 178.484 176.600 -0.084 0.000 0.985 591 E CA 0.576 56.951 56.400 -0.041 0.000 0.801 591 E CB -0.171 29.544 29.700 0.025 0.000 0.750 591 E HN 0.263 nan 8.360 nan 0.000 0.452 592 F N 1.688 121.710 119.950 0.119 0.000 2.171 592 F HA -0.114 4.413 4.527 -0.000 0.000 0.300 592 F C 2.163 177.915 175.800 -0.079 0.000 1.090 592 F CA 1.080 59.125 58.000 0.075 0.000 1.293 592 F CB -0.444 38.624 39.000 0.113 0.000 1.013 592 F HN -0.009 nan 8.300 nan 0.000 0.486 593 E N -0.946 119.273 120.200 0.031 0.000 2.072 593 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 593 E C 2.140 178.651 176.600 -0.148 0.000 0.985 593 E CA 1.222 57.566 56.400 -0.094 0.000 0.801 593 E CB -0.295 29.305 29.700 -0.166 0.000 0.750 593 E HN 0.443 nan 8.360 nan 0.000 0.452 594 H N 0.775 119.800 119.070 -0.075 0.000 2.319 594 H HA -0.096 4.460 4.556 -0.000 0.000 0.299 594 H C 2.111 177.313 175.328 -0.210 0.000 1.092 594 H CA 1.360 57.329 56.048 -0.132 0.000 1.302 594 H CB -0.149 29.533 29.762 -0.133 0.000 1.373 594 H HN -0.040 nan 8.280 nan 0.000 0.497 595 K N 0.748 121.029 120.400 -0.198 0.000 2.057 595 K HA -0.077 4.243 4.320 -0.000 0.000 0.207 595 K C 2.399 178.856 176.600 -0.238 0.000 1.049 595 K CA 0.699 56.766 56.287 -0.367 0.000 0.931 595 K CB 0.055 32.125 32.500 -0.716 0.000 0.714 595 K HN 0.033 nan 8.250 nan 0.000 0.440 596 R N 0.815 121.215 120.500 -0.167 0.000 2.083 596 R HA -0.141 4.199 4.340 -0.000 0.000 0.237 596 R C 1.810 177.965 176.300 -0.242 0.000 1.137 596 R CA 1.879 57.859 56.100 -0.200 0.000 0.951 596 R CB -0.107 30.112 30.300 -0.136 0.000 0.851 596 R HN 0.134 nan 8.270 nan 0.000 0.434 597 K N 0.184 120.492 120.400 -0.153 0.000 2.147 597 K HA -0.161 4.159 4.320 -0.000 0.000 0.205 597 K C 2.031 178.555 176.600 -0.128 0.000 1.049 597 K CA 1.613 57.827 56.287 -0.121 0.000 0.936 597 K CB -0.028 32.445 32.500 -0.044 0.000 0.722 597 K HN 0.369 nan 8.250 nan 0.000 0.446 598 E N 0.709 120.826 120.200 -0.138 0.000 2.047 598 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 598 E C 1.960 178.476 176.600 -0.140 0.000 0.987 598 E CA 0.809 57.130 56.400 -0.130 0.000 0.799 598 E CB -0.066 29.545 29.700 -0.148 0.000 0.752 598 E HN 0.087 nan 8.360 nan 0.000 0.449 599 L N 1.820 122.929 121.223 -0.190 0.000 2.046 599 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 599 L C 1.827 178.574 176.870 -0.205 0.000 1.077 599 L CA 1.830 56.555 54.840 -0.192 0.000 0.747 599 L CB -0.275 41.637 42.059 -0.246 0.000 0.896 599 L HN 0.062 nan 8.230 nan 0.000 0.432 600 E N -0.993 119.020 120.200 -0.311 0.000 2.118 600 E HA -0.312 4.038 4.350 -0.000 0.000 0.195 600 E C 2.183 178.749 176.600 -0.056 0.000 0.992 600 E CA 1.350 57.629 56.400 -0.202 0.000 0.804 600 E CB -0.150 29.426 29.700 -0.208 0.000 0.741 600 E HN 0.572 nan 8.360 nan 0.000 0.458 601 Q N 0.300 120.059 119.800 -0.067 0.000 2.096 601 Q HA -0.169 4.171 4.340 -0.000 0.000 0.204 601 Q C 2.135 178.126 176.000 -0.015 0.000 0.982 601 Q CA 1.444 57.225 55.803 -0.036 0.000 0.850 601 Q CB 0.082 28.792 28.738 -0.046 0.000 0.901 601 Q HN 0.115 nan 8.270 nan 0.000 0.422 602 V N -1.257 118.646 119.914 -0.017 0.000 2.407 602 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 602 V C 2.047 178.163 176.094 0.036 0.000 1.041 602 V CA 1.514 63.817 62.300 0.004 0.000 1.040 602 V CB -0.161 31.661 31.823 -0.002 0.000 0.671 602 V HN 0.517 nan 8.190 nan 0.000 0.455 603 C N -0.251 119.091 119.300 0.070 0.000 2.485 603 C HA 0.007 4.467 4.460 -0.000 0.000 0.277 603 C C 2.477 177.536 174.990 0.115 0.000 1.376 603 C CA 0.454 59.546 59.018 0.124 0.000 1.759 603 C CB -1.542 26.357 27.740 0.264 0.000 1.970 603 C HN 0.627 nan 8.230 nan 0.000 0.509 604 N N 1.378 120.139 118.700 0.102 0.000 2.205 604 N HA -0.122 4.618 4.740 -0.000 0.000 0.186 604 N C -1.186 174.362 175.510 0.065 0.000 1.015 604 N CA 1.368 54.470 53.050 0.087 0.000 0.862 604 N CB -0.462 38.061 38.487 0.059 0.000 0.986 604 N HN 0.469 nan 8.380 nan 0.000 0.429 605 P HA -0.001 nan 4.420 nan 0.000 0.221 605 P C 0.958 178.287 177.300 0.050 0.000 1.155 605 P CA 0.652 63.778 63.100 0.043 0.000 0.812 605 P CB 0.220 31.938 31.700 0.030 0.000 0.801 606 I N -0.828 119.773 120.570 0.051 0.000 2.142 606 I HA -0.228 3.942 4.170 -0.000 0.000 0.240 606 I C 2.201 178.355 176.117 0.062 0.000 1.078 606 I CA 1.604 62.933 61.300 0.048 0.000 1.343 606 I CB -0.753 37.273 38.000 0.044 0.000 1.046 606 I HN -0.163 nan 8.210 nan 0.000 0.405 607 I N -0.656 119.962 120.570 0.080 0.000 2.226 607 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 607 I C 2.532 178.752 176.117 0.172 0.000 1.100 607 I CA 1.240 62.609 61.300 0.114 0.000 1.374 607 I CB -0.382 37.682 38.000 0.107 0.000 1.057 607 I HN 0.104 nan 8.210 nan 0.000 0.413 608 S N 0.508 116.285 115.700 0.129 0.000 2.399 608 S HA -0.113 4.357 4.470 -0.000 0.000 0.231 608 S C 2.142 176.836 174.600 0.157 0.000 1.022 608 S CA 1.217 59.502 58.200 0.142 0.000 0.983 608 S CB -0.595 62.649 63.200 0.074 0.000 0.803 608 S HN 0.653 nan 8.310 nan 0.000 0.480 609 G N 1.607 110.466 108.800 0.098 0.000 2.462 609 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.220 609 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.220 609 G C 1.184 176.111 174.900 0.045 0.000 1.121 609 G CA 0.596 45.734 45.100 0.062 0.000 0.758 609 G HN 0.497 nan 8.290 nan 0.000 0.559 610 L N -1.346 119.907 121.223 0.049 0.000 2.291 610 L HA 0.055 4.395 4.340 -0.000 0.000 0.214 610 L C 1.869 178.574 176.870 -0.274 0.000 1.120 610 L CA 0.692 55.458 54.840 -0.124 0.000 0.799 610 L CB -0.271 41.678 42.059 -0.183 0.000 0.925 610 L HN 0.221 nan 8.230 nan 0.000 0.446 611 Y N -1.014 119.287 120.300 0.001 0.000 2.467 611 Y HA 0.124 4.674 4.550 0.000 0.000 0.250 611 Y C 2.135 178.037 175.900 0.002 0.000 1.155 611 Y CA -0.318 57.783 58.100 0.002 0.000 1.249 611 Y CB -0.116 38.345 38.460 0.002 0.000 1.146 611 Y HN 0.107 nan 8.280 nan 0.000 0.524 612 Q N -0.212 119.667 119.800 0.132 0.000 2.472 612 Q HA 0.060 4.400 4.340 -0.000 0.000 0.208 612 Q C 2.054 178.074 176.000 0.033 0.000 0.958 612 Q CA 0.982 56.828 55.803 0.071 0.000 0.932 612 Q CB 0.146 28.917 28.738 0.055 0.000 1.007 612 Q HN 0.581 nan 8.270 nan 0.000 0.508 613 G N -0.162 108.642 108.800 0.007 0.000 2.641 613 G HA2 0.517 4.477 3.960 -0.000 0.000 0.207 613 G HA3 0.517 4.477 3.960 -0.000 0.000 0.207 613 G C 0.148 175.022 174.900 -0.045 0.000 1.137 613 G CA 0.553 45.636 45.100 -0.029 0.000 0.824 613 G HN 0.354 nan 8.290 nan 0.000 0.547 614 A N 0.000 122.775 122.820 -0.076 0.000 2.254 614 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 614 A CA 0.000 51.999 52.037 -0.063 0.000 0.836 614 A CB 0.000 18.958 19.000 -0.070 0.000 0.831 614 A HN 0.000 nan 8.150 nan 0.000 0.486