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 3pp2_1_B DATA FIRST_RESID 497 DATA SEQUENCE LDKAGVLHRT KTADKGKRLR KKHWSASWTV LEGGVLTFFK DSXXXXXXGL DATA SEQUENCE RQPSKFSTPE YTVELRGATL SWAPKDKSSR KNVLELRSRD GSEYLIQHDS DATA SEQUENCE EAIISTWHKA IAQGIQ 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 497 L HA 0.000 nan 4.340 nan 0.000 0.249 497 L C 0.000 176.829 176.870 -0.068 0.000 1.165 497 L CA 0.000 54.803 54.840 -0.061 0.000 0.813 497 L CB 0.000 42.020 42.059 -0.064 0.000 0.961 498 D N 0.661 121.005 120.400 -0.093 0.000 2.609 498 D HA 0.897 5.536 4.640 -0.001 0.000 0.239 498 D C -1.212 174.979 176.300 -0.181 0.000 1.229 498 D CA -0.570 53.367 54.000 -0.105 0.000 0.808 498 D CB 1.967 42.730 40.800 -0.063 0.000 1.448 498 D HN 0.565 nan 8.370 nan 0.000 0.433 499 K N -0.423 119.839 120.400 -0.231 0.000 2.532 499 K HA 0.908 5.227 4.320 -0.001 0.000 0.265 499 K C -1.452 174.962 176.600 -0.310 0.000 0.948 499 K CA -0.783 55.242 56.287 -0.437 0.000 0.842 499 K CB 2.448 34.397 32.500 -0.920 0.000 1.392 499 K HN 0.779 nan 8.250 nan 0.000 0.436 500 A N 0.336 122.969 122.820 -0.311 0.000 2.517 500 A HA 0.885 5.204 4.320 -0.001 0.000 0.297 500 A C -0.571 176.906 177.584 -0.178 0.000 1.050 500 A CA 0.003 51.860 52.037 -0.301 0.000 0.694 500 A CB 2.007 20.835 19.000 -0.287 0.000 1.277 500 A HN 0.830 nan 8.150 nan 0.000 0.400 501 G N -0.792 107.808 108.800 -0.333 0.000 2.315 501 G HA2 0.557 4.517 3.960 -0.001 0.000 0.294 501 G HA3 0.557 4.517 3.960 -0.001 0.000 0.294 501 G C -1.764 173.108 174.900 -0.046 0.000 1.300 501 G CA -0.051 45.064 45.100 0.025 0.000 0.843 501 G HN 1.355 nan 8.290 nan 0.000 0.527 502 V N 0.663 120.627 119.914 0.083 0.000 2.407 502 V HA 0.701 4.820 4.120 -0.001 0.000 0.278 502 V C -0.326 175.734 176.094 -0.057 0.000 1.037 502 V CA -0.492 61.788 62.300 -0.033 0.000 0.900 502 V CB 1.048 32.859 31.823 -0.020 0.000 0.983 502 V HN 0.707 nan 8.190 nan 0.000 0.459 503 L N 4.375 125.481 121.223 -0.196 0.000 2.333 503 L HA 0.627 4.966 4.340 -0.001 0.000 0.263 503 L C -0.294 176.426 176.870 -0.249 0.000 1.014 503 L CA -0.495 54.230 54.840 -0.192 0.000 0.820 503 L CB 2.227 44.025 42.059 -0.435 0.000 1.352 503 L HN 0.566 nan 8.230 nan 0.000 0.421 504 H N 3.925 123.009 119.070 0.024 0.000 2.502 504 H HA 0.640 5.195 4.556 -0.001 0.000 0.327 504 H C -0.407 175.049 175.328 0.213 0.000 1.099 504 H CA -0.523 55.579 56.048 0.090 0.000 1.323 504 H CB 1.253 31.000 29.762 -0.026 0.000 1.450 504 H HN 0.404 nan 8.280 nan 0.000 0.502 505 R N 1.382 122.064 120.500 0.303 0.000 2.710 505 R HA 0.460 4.799 4.340 -0.001 0.000 0.270 505 R C -1.629 174.563 176.300 -0.181 0.000 1.021 505 R CA -0.759 55.332 56.100 -0.014 0.000 0.889 505 R CB 1.579 31.481 30.300 -0.663 0.000 1.243 505 R HN 0.626 nan 8.270 nan 0.000 0.464 506 T N 0.036 114.263 114.554 -0.545 0.000 2.993 506 T HA 0.356 4.705 4.350 -0.001 0.000 0.312 506 T C -1.223 173.226 174.700 -0.418 0.000 1.115 506 T CA -0.697 61.100 62.100 -0.504 0.000 1.027 506 T CB 1.448 69.806 68.868 -0.850 0.000 1.116 506 T HN 0.637 nan 8.240 nan 0.000 0.464 507 K N 1.811 122.001 120.400 -0.349 0.000 2.382 507 K HA 0.339 4.659 4.320 -0.001 0.000 0.275 507 K C 1.125 177.458 176.600 -0.445 0.000 1.009 507 K CA 0.586 56.525 56.287 -0.580 0.000 0.970 507 K CB 0.513 32.559 32.500 -0.758 0.000 0.934 507 K HN 0.787 nan 8.250 nan 0.000 0.479 508 T N -0.576 113.687 114.554 -0.485 0.000 2.966 508 T HA 0.367 4.716 4.350 -0.001 0.000 0.254 508 T C -0.034 174.504 174.700 -0.270 0.000 0.961 508 T CA -0.102 61.808 62.100 -0.317 0.000 0.915 508 T CB 0.636 69.343 68.868 -0.268 0.000 1.186 508 T HN 0.470 nan 8.240 nan 0.000 0.505 509 A N 1.047 123.657 122.820 -0.349 0.000 2.520 509 A HA 0.645 4.964 4.320 -0.001 0.000 0.298 509 A C -2.043 175.365 177.584 -0.292 0.000 1.051 509 A CA -0.627 51.258 52.037 -0.253 0.000 0.690 509 A CB 1.771 20.661 19.000 -0.183 0.000 1.281 509 A HN 0.140 nan 8.150 nan 0.000 0.402 510 D N 1.788 122.076 120.400 -0.187 0.000 2.454 510 D HA 0.364 5.003 4.640 -0.001 0.000 0.225 510 D C -0.261 175.989 176.300 -0.083 0.000 1.081 510 D CA -0.024 53.894 54.000 -0.137 0.000 0.864 510 D CB 0.068 40.814 40.800 -0.091 0.000 1.040 510 D HN 0.496 nan 8.370 nan 0.000 0.517 511 K N 2.999 123.358 120.400 -0.070 0.000 3.156 511 K HA -0.208 4.112 4.320 -0.001 0.000 0.266 511 K C 0.875 177.450 176.600 -0.041 0.000 0.966 511 K CA 0.652 56.916 56.287 -0.039 0.000 0.719 511 K CB -1.566 30.923 32.500 -0.017 0.000 1.333 511 K HN 0.854 nan 8.250 nan 0.000 0.468 512 G N -0.222 108.544 108.800 -0.057 0.000 2.195 512 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.246 512 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.246 512 G C -0.189 174.680 174.900 -0.052 0.000 0.984 512 G CA 0.478 45.549 45.100 -0.049 0.000 0.633 512 G HN 0.342 nan 8.290 nan 0.000 0.525 513 K N 1.553 121.917 120.400 -0.061 0.000 2.281 513 K HA 0.457 4.777 4.320 -0.001 0.000 0.272 513 K C 0.541 177.097 176.600 -0.074 0.000 1.048 513 K CA -0.751 55.503 56.287 -0.055 0.000 0.898 513 K CB 1.164 33.638 32.500 -0.044 0.000 1.128 513 K HN 0.211 nan 8.250 nan 0.000 0.460 514 R N 2.291 122.751 120.500 -0.067 0.000 2.590 514 R HA 0.110 4.450 4.340 -0.001 0.000 0.274 514 R C -0.002 176.258 176.300 -0.067 0.000 1.061 514 R CA -0.643 55.411 56.100 -0.078 0.000 1.081 514 R CB 0.152 30.413 30.300 -0.064 0.000 0.984 514 R HN 0.242 nan 8.270 nan 0.000 0.448 515 L N 2.446 123.621 121.223 -0.080 0.000 2.417 515 L HA 0.121 4.460 4.340 -0.001 0.000 0.268 515 L C 2.075 178.931 176.870 -0.024 0.000 1.158 515 L CA 0.500 55.315 54.840 -0.042 0.000 0.819 515 L CB 0.418 42.458 42.059 -0.031 0.000 1.112 515 L HN 0.576 nan 8.230 nan 0.000 0.458 516 R N 1.647 122.152 120.500 0.009 0.000 2.081 516 R HA -0.071 4.268 4.340 -0.001 0.000 0.235 516 R C 0.048 176.330 176.300 -0.029 0.000 1.131 516 R CA 1.439 57.538 56.100 -0.002 0.000 0.960 516 R CB 0.225 30.535 30.300 0.017 0.000 0.856 516 R HN 0.758 nan 8.270 nan 0.000 0.436 517 K N -0.738 119.636 120.400 -0.043 0.000 2.495 517 K HA 0.323 4.642 4.320 -0.001 0.000 0.268 517 K C -1.350 175.083 176.600 -0.279 0.000 1.008 517 K CA -1.036 55.157 56.287 -0.158 0.000 0.882 517 K CB 1.579 33.958 32.500 -0.203 0.000 1.443 517 K HN -0.235 nan 8.250 nan 0.000 0.447 518 K N 1.006 121.216 120.400 -0.317 0.000 2.237 518 K HA 0.158 4.478 4.320 -0.001 0.000 0.270 518 K C -0.486 175.771 176.600 -0.571 0.000 1.015 518 K CA -0.475 55.583 56.287 -0.381 0.000 0.949 518 K CB 0.430 32.734 32.500 -0.326 0.000 0.976 518 K HN 0.548 nan 8.250 nan 0.000 0.472 519 H N 1.775 120.725 119.070 -0.199 0.000 2.535 519 H HA 0.053 4.609 4.556 -0.001 0.000 0.232 519 H C -0.871 174.450 175.328 -0.012 0.000 1.405 519 H CA -0.563 55.447 56.048 -0.063 0.000 1.224 519 H CB -0.080 29.661 29.762 -0.036 0.000 1.763 519 H HN 0.524 nan 8.280 nan 0.000 0.529 520 W N 1.789 123.119 121.300 0.049 0.000 2.295 520 W HA 0.146 4.805 4.660 -0.002 0.000 0.335 520 W C 0.786 177.350 176.519 0.074 0.000 1.351 520 W CA 0.684 58.056 57.345 0.045 0.000 1.273 520 W CB 0.667 30.137 29.460 0.017 0.000 1.214 520 W HN 0.175 nan 8.180 nan 0.000 0.563 521 S N 1.947 117.867 115.700 0.367 0.000 2.550 521 S HA 0.742 5.212 4.470 -0.001 0.000 0.270 521 S C -0.853 173.843 174.600 0.160 0.000 1.145 521 S CA -0.776 57.564 58.200 0.233 0.000 0.852 521 S CB 0.924 64.215 63.200 0.151 0.000 1.119 521 S HN 0.563 nan 8.310 nan 0.000 0.465 522 A N 2.147 124.987 122.820 0.034 0.000 2.363 522 A HA 0.760 5.079 4.320 -0.001 0.000 0.270 522 A C 0.152 177.690 177.584 -0.076 0.000 1.121 522 A CA -0.023 51.884 52.037 -0.217 0.000 0.800 522 A CB 0.145 18.970 19.000 -0.292 0.000 1.052 522 A HN 1.429 nan 8.150 nan 0.000 0.493 523 S N 2.385 118.032 115.700 -0.089 0.000 2.556 523 S HA 0.510 4.979 4.470 -0.001 0.000 0.271 523 S C -0.574 173.996 174.600 -0.049 0.000 1.135 523 S CA -0.677 57.522 58.200 -0.002 0.000 0.858 523 S CB 0.705 63.984 63.200 0.131 0.000 1.114 523 S HN 1.058 nan 8.310 nan 0.000 0.468 524 W N 2.689 123.753 121.300 -0.394 0.000 2.314 524 W HA 0.330 4.990 4.660 -0.001 0.000 0.339 524 W C -1.163 175.206 176.519 -0.250 0.000 1.293 524 W CA 0.744 57.739 57.345 -0.583 0.000 1.288 524 W CB 0.496 29.354 29.460 -1.003 0.000 1.186 524 W HN 0.759 nan 8.180 nan 0.000 0.566 525 T N 4.739 118.878 114.554 -0.692 0.000 2.952 525 T HA 0.428 4.778 4.350 -0.001 0.000 0.305 525 T C -1.019 173.319 174.700 -0.603 0.000 1.064 525 T CA -0.609 61.204 62.100 -0.478 0.000 1.008 525 T CB 2.009 70.587 68.868 -0.483 0.000 1.078 525 T HN 0.184 nan 8.240 nan 0.000 0.459 526 V N 3.560 123.284 119.914 -0.318 0.000 2.686 526 V HA 0.589 4.708 4.120 -0.001 0.000 0.306 526 V C -1.158 174.912 176.094 -0.040 0.000 1.065 526 V CA -0.868 61.327 62.300 -0.174 0.000 0.894 526 V CB 1.976 33.736 31.823 -0.105 0.000 1.004 526 V HN 0.714 nan 8.190 nan 0.000 0.424 527 L N 4.444 125.682 121.223 0.026 0.000 2.298 527 L HA 0.785 5.125 4.340 -0.001 0.000 0.284 527 L C -0.469 176.381 176.870 -0.032 0.000 1.013 527 L CA 0.197 55.038 54.840 0.001 0.000 0.824 527 L CB 1.186 43.268 42.059 0.038 0.000 1.221 527 L HN 0.884 nan 8.230 nan 0.000 0.418 528 E N 3.414 123.598 120.200 -0.026 0.000 2.321 528 E HA 0.514 4.863 4.350 -0.001 0.000 0.281 528 E C 0.248 176.838 176.600 -0.016 0.000 0.910 528 E CA -0.169 56.221 56.400 -0.017 0.000 0.770 528 E CB 1.428 31.132 29.700 0.007 0.000 1.225 528 E HN 0.920 nan 8.360 nan 0.000 0.417 529 G N 2.660 111.450 108.800 -0.017 0.000 2.341 529 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.292 529 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.292 529 G C 0.916 175.805 174.900 -0.019 0.000 1.021 529 G CA 0.814 45.905 45.100 -0.014 0.000 0.905 529 G HN 1.636 nan 8.290 nan 0.000 0.508 530 G N -3.315 105.470 108.800 -0.025 0.000 2.153 530 G HA2 0.017 3.976 3.960 -0.001 0.000 0.252 530 G HA3 0.017 3.976 3.960 -0.001 0.000 0.252 530 G C 0.255 175.134 174.900 -0.035 0.000 0.994 530 G CA 0.637 45.721 45.100 -0.027 0.000 0.698 530 G HN 1.708 nan 8.290 nan 0.000 0.521 531 V N 0.435 120.324 119.914 -0.042 0.000 2.588 531 V HA 0.710 4.830 4.120 -0.001 0.000 0.304 531 V C -0.069 175.969 176.094 -0.094 0.000 1.042 531 V CA -1.008 61.255 62.300 -0.061 0.000 0.877 531 V CB 1.867 33.662 31.823 -0.046 0.000 0.996 531 V HN 0.388 nan 8.190 nan 0.000 0.425 532 L N 4.513 125.638 121.223 -0.164 0.000 2.282 532 L HA 0.719 5.058 4.340 -0.001 0.000 0.288 532 L C 0.090 176.724 176.870 -0.392 0.000 1.033 532 L CA 0.710 55.379 54.840 -0.285 0.000 0.807 532 L CB 1.634 43.468 42.059 -0.376 0.000 1.209 532 L HN 0.755 nan 8.230 nan 0.000 0.423 533 T N 5.692 120.042 114.554 -0.339 0.000 2.786 533 T HA 0.509 4.858 4.350 -0.001 0.000 0.283 533 T C -0.772 173.796 174.700 -0.220 0.000 0.992 533 T CA -0.039 61.926 62.100 -0.226 0.000 0.954 533 T CB 0.304 69.164 68.868 -0.014 0.000 0.934 533 T HN 0.181 nan 8.240 nan 0.000 0.440 534 F N 2.936 122.917 119.950 0.052 0.000 2.410 534 F HA 0.567 5.094 4.527 -0.001 0.000 0.349 534 F C 0.290 176.203 175.800 0.187 0.000 1.117 534 F CA -1.510 56.559 58.000 0.115 0.000 1.104 534 F CB 0.407 39.478 39.000 0.117 0.000 1.122 534 F HN 0.437 nan 8.300 nan 0.000 0.483 535 F N 1.871 121.928 119.950 0.178 0.000 2.399 535 F HA 0.303 4.829 4.527 -0.001 0.000 0.313 535 F C 0.966 176.810 175.800 0.074 0.000 1.202 535 F CA -0.955 57.126 58.000 0.135 0.000 1.192 535 F CB 0.460 39.593 39.000 0.220 0.000 1.256 535 F HN 0.316 nan 8.300 nan 0.000 0.558 536 K N 0.654 121.158 120.400 0.173 0.000 2.336 536 K HA 0.020 4.339 4.320 -0.001 0.000 0.262 536 K C -0.688 175.973 176.600 0.102 0.000 0.992 536 K CA -0.432 55.889 56.287 0.057 0.000 0.927 536 K CB 0.122 32.636 32.500 0.023 0.000 0.956 536 K HN 0.423 nan 8.250 nan 0.000 0.495 537 D N 1.142 121.576 120.400 0.057 0.000 2.506 537 D HA -0.052 4.588 4.640 -0.001 0.000 0.234 537 D C 0.394 176.744 176.300 0.084 0.000 1.143 537 D CA 0.342 54.387 54.000 0.075 0.000 0.871 537 D CB 0.558 41.398 40.800 0.067 0.000 1.190 537 D HN 0.482 nan 8.370 nan 0.000 0.459 546 L N 0.678 121.956 121.223 0.091 0.000 2.283 546 L HA 0.744 5.084 4.340 -0.001 0.000 0.287 546 L C 1.366 178.364 176.870 0.214 0.000 1.073 546 L CA 1.057 55.976 54.840 0.132 0.000 0.822 546 L CB 0.455 42.554 42.059 0.067 0.000 1.186 546 L HN 1.029 nan 8.230 nan 0.000 0.436 547 R N 2.874 123.517 120.500 0.237 0.000 2.320 547 R HA 0.352 4.692 4.340 -0.001 0.000 0.193 547 R C 0.498 176.873 176.300 0.125 0.000 0.885 547 R CA 0.115 56.331 56.100 0.195 0.000 1.085 547 R CB -0.339 30.021 30.300 0.100 0.000 1.253 547 R HN 0.597 nan 8.270 nan 0.000 0.636 548 Q N 0.646 120.457 119.800 0.018 0.000 2.278 548 Q HA 0.325 4.664 4.340 -0.001 0.000 0.257 548 Q C -2.063 173.546 176.000 -0.652 0.000 0.928 548 Q CA -2.825 52.850 55.803 -0.213 0.000 0.932 548 Q CB 1.939 30.595 28.738 -0.137 0.000 1.221 548 Q HN 0.073 nan 8.270 nan 0.000 0.434 549 P HA -0.155 nan 4.420 nan 0.000 0.219 549 P C 0.915 177.640 177.300 -0.959 0.000 1.146 549 P CA 1.262 63.337 63.100 -1.709 0.000 0.808 549 P CB 0.310 31.412 31.700 -0.997 0.000 0.779 550 S N -0.923 114.478 115.700 -0.499 0.000 2.537 550 S HA -0.068 4.401 4.470 -0.001 0.000 0.240 550 S C 1.338 175.842 174.600 -0.161 0.000 0.981 550 S CA 0.920 58.962 58.200 -0.263 0.000 0.948 550 S CB -0.728 62.370 63.200 -0.170 0.000 0.759 550 S HN 0.280 nan 8.310 nan 0.000 0.531 551 K N -0.074 120.231 120.400 -0.158 0.000 2.387 551 K HA 0.370 4.689 4.320 -0.001 0.000 0.203 551 K C 0.449 177.179 176.600 0.215 0.000 1.030 551 K CA -0.222 56.086 56.287 0.035 0.000 1.099 551 K CB 0.083 32.621 32.500 0.063 0.000 0.863 551 K HN 0.407 nan 8.250 nan 0.000 0.529 552 F N 0.934 120.844 119.950 -0.066 0.000 2.661 552 F HA -0.085 4.442 4.527 -0.001 0.000 0.298 552 F C 1.305 177.192 175.800 0.146 0.000 1.137 552 F CA -0.308 57.662 58.000 -0.050 0.000 1.454 552 F CB 0.246 39.035 39.000 -0.353 0.000 1.103 552 F HN 0.044 nan 8.300 nan 0.000 0.577 553 S N 0.112 115.998 115.700 0.310 0.000 3.521 553 S HA -0.233 4.237 4.470 -0.001 0.000 0.631 553 S C 0.044 174.896 174.600 0.420 0.000 2.557 553 S CA 0.816 59.184 58.200 0.281 0.000 3.244 553 S CB -1.239 62.093 63.200 0.220 0.000 0.300 553 S HN 0.520 nan 8.310 nan 0.000 1.439 554 T N 0.461 115.157 114.554 0.238 0.000 2.887 554 T HA 0.777 5.126 4.350 -0.001 0.000 0.292 554 T C -3.297 171.071 174.700 -0.554 0.000 1.087 554 T CA -1.682 60.373 62.100 -0.075 0.000 1.009 554 T CB 1.586 70.413 68.868 -0.067 0.000 1.203 554 T HN 0.507 nan 8.240 nan 0.000 0.518 555 P HA 0.272 nan 4.420 nan 0.000 0.266 555 P C 0.172 177.247 177.300 -0.375 0.000 1.195 555 P CA 0.243 62.858 63.100 -0.807 0.000 0.768 555 P CB 0.720 32.072 31.700 -0.579 0.000 0.838 556 E N 2.344 122.372 120.200 -0.287 0.000 2.279 556 E HA 0.112 4.461 4.350 -0.001 0.000 0.199 556 E C -0.586 175.818 176.600 -0.327 0.000 0.893 556 E CA 0.777 56.956 56.400 -0.368 0.000 0.978 556 E CB 0.242 29.622 29.700 -0.533 0.000 0.964 556 E HN 0.367 nan 8.360 nan 0.000 0.486 557 Y N 0.059 120.398 120.300 0.064 0.000 2.425 557 Y HA 0.492 5.041 4.550 -0.001 0.000 0.344 557 Y C -0.452 175.432 175.900 -0.027 0.000 0.969 557 Y CA -1.147 57.008 58.100 0.092 0.000 1.052 557 Y CB 2.075 40.686 38.460 0.252 0.000 1.215 557 Y HN -0.117 nan 8.280 nan 0.000 0.451 558 T N -0.437 114.188 114.554 0.120 0.000 2.829 558 T HA 0.817 5.166 4.350 -0.001 0.000 0.280 558 T C -1.209 173.465 174.700 -0.044 0.000 0.999 558 T CA -0.810 61.275 62.100 -0.026 0.000 0.983 558 T CB 1.301 70.157 68.868 -0.021 0.000 0.968 558 T HN 0.342 nan 8.240 nan 0.000 0.446 559 V N 2.507 122.334 119.914 -0.145 0.000 2.443 559 V HA 0.438 4.558 4.120 -0.001 0.000 0.293 559 V C 0.125 176.170 176.094 -0.082 0.000 1.021 559 V CA -0.959 61.275 62.300 -0.111 0.000 0.848 559 V CB 1.269 32.960 31.823 -0.220 0.000 0.998 559 V HN 1.082 nan 8.190 nan 0.000 0.424 560 E N 3.639 123.819 120.200 -0.032 0.000 2.316 560 E HA 0.267 4.616 4.350 -0.001 0.000 0.275 560 E C 0.419 177.005 176.600 -0.022 0.000 1.029 560 E CA -0.372 56.013 56.400 -0.026 0.000 0.871 560 E CB 1.089 30.784 29.700 -0.008 0.000 1.022 560 E HN 0.689 nan 8.360 nan 0.000 0.418 561 L N 3.854 125.061 121.223 -0.027 0.000 2.313 561 L HA 0.053 4.392 4.340 -0.001 0.000 0.214 561 L C 1.637 178.502 176.870 -0.009 0.000 1.119 561 L CA 0.188 55.016 54.840 -0.020 0.000 0.809 561 L CB -0.283 41.762 42.059 -0.024 0.000 0.933 561 L HN 0.556 nan 8.230 nan 0.000 0.449 562 R N 1.026 121.521 120.500 -0.008 0.000 2.480 562 R HA 0.069 4.409 4.340 -0.001 0.000 0.303 562 R C 0.955 177.255 176.300 0.001 0.000 0.985 562 R CA 0.998 57.095 56.100 -0.004 0.000 1.051 562 R CB 0.089 30.386 30.300 -0.004 0.000 0.935 562 R HN 0.353 nan 8.270 nan 0.000 0.410 563 G N 2.190 110.992 108.800 0.002 0.000 2.179 563 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.260 563 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.260 563 G C 0.107 175.013 174.900 0.010 0.000 0.977 563 G CA 0.190 45.293 45.100 0.006 0.000 0.641 563 G HN 0.921 nan 8.290 nan 0.000 0.533 564 A N -0.177 122.649 122.820 0.010 0.000 2.287 564 A HA 0.872 5.191 4.320 -0.001 0.000 0.273 564 A C 0.715 178.308 177.584 0.015 0.000 1.091 564 A CA 0.991 53.038 52.037 0.016 0.000 0.817 564 A CB 0.652 19.662 19.000 0.016 0.000 1.069 564 A HN 1.820 nan 8.150 nan 0.000 0.492 565 T N -1.206 113.359 114.554 0.019 0.000 2.876 565 T HA 0.604 4.953 4.350 -0.001 0.000 0.289 565 T C -0.980 173.727 174.700 0.012 0.000 1.014 565 T CA -0.551 61.558 62.100 0.015 0.000 0.986 565 T CB 1.167 70.044 68.868 0.016 0.000 1.021 565 T HN 0.886 nan 8.240 nan 0.000 0.458 566 L N 2.846 124.070 121.223 0.002 0.000 2.381 566 L HA 0.799 5.138 4.340 -0.001 0.000 0.274 566 L C -0.522 176.311 176.870 -0.063 0.000 0.988 566 L CA 0.085 54.908 54.840 -0.028 0.000 0.824 566 L CB 1.918 43.968 42.059 -0.016 0.000 1.263 566 L HN 1.156 nan 8.230 nan 0.000 0.410 567 S N 1.919 117.553 115.700 -0.109 0.000 2.579 567 S HA 0.609 5.078 4.470 -0.001 0.000 0.272 567 S C -1.420 173.081 174.600 -0.164 0.000 1.141 567 S CA -0.888 57.248 58.200 -0.106 0.000 0.843 567 S CB 0.566 63.776 63.200 0.015 0.000 1.122 567 S HN 0.506 nan 8.310 nan 0.000 0.468 568 W N 1.571 122.866 121.300 -0.008 0.000 2.253 568 W HA 0.545 5.204 4.660 -0.002 0.000 0.322 568 W C 0.860 177.384 176.519 0.008 0.000 1.342 568 W CA -0.008 57.324 57.345 -0.021 0.000 1.218 568 W CB 0.494 29.935 29.460 -0.033 0.000 1.205 568 W HN 0.942 nan 8.180 nan 0.000 0.551 569 A N 6.453 129.421 122.820 0.248 0.000 2.388 569 A HA 0.427 4.747 4.320 -0.001 0.000 0.257 569 A C -1.811 175.863 177.584 0.149 0.000 1.095 569 A CA -1.286 50.846 52.037 0.159 0.000 0.791 569 A CB -0.390 18.699 19.000 0.147 0.000 1.029 569 A HN 0.429 nan 8.150 nan 0.000 0.489 570 P HA 0.297 nan 4.420 nan 0.000 0.272 570 P C 1.026 178.365 177.300 0.066 0.000 1.240 570 P CA 0.151 63.297 63.100 0.076 0.000 0.791 570 P CB 0.483 32.216 31.700 0.055 0.000 0.978 571 K N 0.537 120.965 120.400 0.046 0.000 2.152 571 K HA -0.180 4.139 4.320 -0.001 0.000 0.206 571 K C 1.906 178.527 176.600 0.036 0.000 1.048 571 K CA 2.686 58.994 56.287 0.036 0.000 0.933 571 K CB -2.082 30.429 32.500 0.018 0.000 0.721 571 K HN 0.692 nan 8.250 nan 0.000 0.447 572 D N 0.173 120.592 120.400 0.032 0.000 2.264 572 D HA -0.115 4.524 4.640 -0.001 0.000 0.208 572 D C 2.053 178.373 176.300 0.033 0.000 0.966 572 D CA 1.705 55.721 54.000 0.027 0.000 0.864 572 D CB -0.396 40.415 40.800 0.019 0.000 0.933 572 D HN 0.456 nan 8.370 nan 0.000 0.499 573 K N -0.927 119.501 120.400 0.047 0.000 2.137 573 K HA 0.206 4.526 4.320 -0.001 0.000 0.202 573 K C 0.694 177.345 176.600 0.085 0.000 1.052 573 K CA 1.084 57.402 56.287 0.051 0.000 0.961 573 K CB 0.260 32.794 32.500 0.056 0.000 0.741 573 K HN 0.487 nan 8.250 nan 0.000 0.452 574 S N -1.437 114.328 115.700 0.109 0.000 2.535 574 S HA 0.303 4.773 4.470 -0.001 0.000 0.272 574 S C 0.294 174.950 174.600 0.092 0.000 1.149 574 S CA -0.042 58.250 58.200 0.154 0.000 0.888 574 S CB 1.767 65.137 63.200 0.283 0.000 1.110 574 S HN 0.452 nan 8.310 nan 0.000 0.463 575 S N 2.970 118.709 115.700 0.064 0.000 2.593 575 S HA 0.259 4.728 4.470 -0.001 0.000 0.217 575 S C 0.690 175.267 174.600 -0.038 0.000 0.966 575 S CA -0.291 57.914 58.200 0.009 0.000 0.914 575 S CB -0.174 63.023 63.200 -0.005 0.000 0.776 575 S HN 0.659 nan 8.310 nan 0.000 0.523 576 R N 1.408 121.871 120.500 -0.062 0.000 2.637 576 R HA 0.351 4.690 4.340 -0.001 0.000 0.269 576 R C -0.169 176.078 176.300 -0.088 0.000 1.089 576 R CA -0.255 55.744 56.100 -0.168 0.000 1.177 576 R CB 0.448 30.514 30.300 -0.390 0.000 1.091 576 R HN 0.270 nan 8.270 nan 0.000 0.540 577 K N 2.034 122.366 120.400 -0.113 0.000 2.218 577 K HA 0.047 4.366 4.320 -0.001 0.000 0.276 577 K C -0.185 176.425 176.600 0.015 0.000 1.022 577 K CA -0.298 55.960 56.287 -0.049 0.000 0.946 577 K CB 0.476 32.939 32.500 -0.060 0.000 1.000 577 K HN 0.559 nan 8.250 nan 0.000 0.468 578 N N 0.189 118.939 118.700 0.083 0.000 2.714 578 N HA -0.162 4.577 4.740 -0.001 0.000 0.253 578 N C -1.039 174.671 175.510 0.334 0.000 1.024 578 N CA 0.457 53.656 53.050 0.249 0.000 0.726 578 N CB -1.313 37.325 38.487 0.252 0.000 0.908 578 N HN 0.179 nan 8.380 nan 0.000 0.542 579 V N 1.306 121.400 119.914 0.300 0.000 2.432 579 V HA 0.330 4.449 4.120 -0.001 0.000 0.275 579 V C 1.019 177.269 176.094 0.261 0.000 1.043 579 V CA -0.423 62.042 62.300 0.274 0.000 0.925 579 V CB 1.467 33.448 31.823 0.263 0.000 0.985 579 V HN 0.164 nan 8.190 nan 0.000 0.466 580 L N 4.250 125.528 121.223 0.091 0.000 2.334 580 L HA 0.576 4.916 4.340 -0.001 0.000 0.275 580 L C 0.187 177.059 176.870 0.003 0.000 1.036 580 L CA -0.280 54.496 54.840 -0.107 0.000 0.807 580 L CB 1.643 43.528 42.059 -0.290 0.000 1.231 580 L HN 0.654 nan 8.230 nan 0.000 0.438 581 E N 2.736 122.923 120.200 -0.021 0.000 2.145 581 E HA 0.399 4.749 4.350 -0.001 0.000 0.270 581 E C -1.585 175.023 176.600 0.013 0.000 0.906 581 E CA -0.843 55.565 56.400 0.013 0.000 0.761 581 E CB 1.706 31.416 29.700 0.017 0.000 1.116 581 E HN 0.326 nan 8.360 nan 0.000 0.408 582 L N 3.993 125.256 121.223 0.067 0.000 2.305 582 L HA 0.455 4.794 4.340 -0.001 0.000 0.284 582 L C -1.182 175.763 176.870 0.125 0.000 1.013 582 L CA -0.407 54.490 54.840 0.095 0.000 0.819 582 L CB 1.357 43.496 42.059 0.134 0.000 1.227 582 L HN 0.306 nan 8.230 nan 0.000 0.417 583 R N 2.390 122.935 120.500 0.075 0.000 2.393 583 R HA 0.677 5.016 4.340 -0.001 0.000 0.315 583 R C -0.016 176.322 176.300 0.064 0.000 0.952 583 R CA -0.296 55.839 56.100 0.057 0.000 0.842 583 R CB 0.911 31.223 30.300 0.021 0.000 1.163 583 R HN 0.923 nan 8.270 nan 0.000 0.450 584 S N 1.113 116.864 115.700 0.084 0.000 2.669 584 S HA 0.206 4.676 4.470 -0.001 0.000 0.270 584 S C 1.437 176.059 174.600 0.037 0.000 1.225 584 S CA -0.653 57.588 58.200 0.067 0.000 0.991 584 S CB 1.068 64.328 63.200 0.099 0.000 0.987 584 S HN 0.810 nan 8.310 nan 0.000 0.552 585 R N 0.462 120.978 120.500 0.028 0.000 2.152 585 R HA -0.097 4.242 4.340 -0.001 0.000 0.232 585 R C 0.779 177.087 176.300 0.014 0.000 1.117 585 R CA 1.685 57.795 56.100 0.017 0.000 0.981 585 R CB -0.957 29.351 30.300 0.013 0.000 0.870 585 R HN 0.760 nan 8.270 nan 0.000 0.451 586 D N -0.152 120.260 120.400 0.020 0.000 2.363 586 D HA 0.048 4.687 4.640 -0.001 0.000 0.226 586 D C 1.139 177.441 176.300 0.003 0.000 1.020 586 D CA 0.757 54.765 54.000 0.014 0.000 0.892 586 D CB 0.222 41.035 40.800 0.021 0.000 0.900 586 D HN 0.480 nan 8.370 nan 0.000 0.531 587 G N -0.748 108.053 108.800 0.001 0.000 2.175 587 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.244 587 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.244 587 G C 0.317 175.189 174.900 -0.047 0.000 0.982 587 G CA 0.178 45.267 45.100 -0.019 0.000 0.641 587 G HN 0.428 nan 8.290 nan 0.000 0.527 588 S N 0.113 115.790 115.700 -0.037 0.000 2.585 588 S HA 0.534 5.003 4.470 -0.001 0.000 0.273 588 S C 0.122 174.635 174.600 -0.146 0.000 1.339 588 S CA 0.155 58.283 58.200 -0.119 0.000 1.028 588 S CB 1.910 65.076 63.200 -0.056 0.000 0.906 588 S HN 0.539 nan 8.310 nan 0.000 0.528 589 E N 0.822 120.793 120.200 -0.383 0.000 2.314 589 E HA 0.513 4.862 4.350 -0.001 0.000 0.272 589 E C -1.948 174.250 176.600 -0.670 0.000 0.884 589 E CA -0.559 55.656 56.400 -0.309 0.000 0.753 589 E CB 1.142 30.723 29.700 -0.199 0.000 1.213 589 E HN 0.633 nan 8.360 nan 0.000 0.432 590 Y N 1.788 122.014 120.300 -0.124 0.000 2.524 590 Y HA 0.439 4.988 4.550 -0.001 0.000 0.347 590 Y C -0.500 175.305 175.900 -0.158 0.000 1.005 590 Y CA -0.953 57.036 58.100 -0.184 0.000 1.025 590 Y CB 1.671 40.069 38.460 -0.103 0.000 1.275 590 Y HN 0.328 nan 8.280 nan 0.000 0.460 591 L N 4.737 125.893 121.223 -0.111 0.000 2.317 591 L HA 0.704 5.043 4.340 -0.001 0.000 0.281 591 L C -0.569 176.302 176.870 0.001 0.000 1.024 591 L CA -0.924 53.873 54.840 -0.073 0.000 0.810 591 L CB 1.553 43.500 42.059 -0.188 0.000 1.240 591 L HN 0.575 nan 8.230 nan 0.000 0.427 592 I N 1.333 122.006 120.570 0.172 0.000 2.647 592 I HA 0.791 4.960 4.170 -0.001 0.000 0.295 592 I C -1.075 175.209 176.117 0.279 0.000 1.078 592 I CA -0.614 60.815 61.300 0.215 0.000 1.048 592 I CB 2.164 40.230 38.000 0.109 0.000 1.239 592 I HN 0.704 nan 8.210 nan 0.000 0.421 593 Q N 3.531 123.499 119.800 0.279 0.000 2.575 593 Q HA 0.595 4.934 4.340 -0.001 0.000 0.290 593 Q C -1.752 174.368 176.000 0.201 0.000 0.963 593 Q CA -0.674 55.237 55.803 0.180 0.000 0.783 593 Q CB 1.646 30.407 28.738 0.039 0.000 1.467 593 Q HN 0.812 nan 8.270 nan 0.000 0.402 594 H N 0.399 119.516 119.070 0.080 0.000 3.085 594 H HA 0.256 4.812 4.556 -0.001 0.000 0.356 594 H C -0.735 174.615 175.328 0.037 0.000 1.178 594 H CA -0.391 55.714 56.048 0.095 0.000 1.214 594 H CB 2.141 31.998 29.762 0.159 0.000 1.881 594 H HN 0.868 nan 8.280 nan 0.000 0.538 595 D N 1.508 121.881 120.400 -0.045 0.000 2.219 595 D HA -0.096 4.543 4.640 -0.001 0.000 0.205 595 D C 0.715 177.118 176.300 0.172 0.000 0.970 595 D CA 0.841 54.851 54.000 0.016 0.000 0.851 595 D CB 0.263 41.001 40.800 -0.103 0.000 0.943 595 D HN 0.245 nan 8.370 nan 0.000 0.488 596 S N 0.369 116.326 115.700 0.428 0.000 2.448 596 S HA 0.042 4.511 4.470 -0.001 0.000 0.279 596 S C 1.137 175.851 174.600 0.190 0.000 1.195 596 S CA -0.466 57.896 58.200 0.269 0.000 1.051 596 S CB 0.826 64.170 63.200 0.241 0.000 0.948 596 S HN 0.006 nan 8.310 nan 0.000 0.493 597 E N 3.863 124.141 120.200 0.130 0.000 2.097 597 E HA -0.217 4.132 4.350 -0.001 0.000 0.196 597 E C 2.253 178.921 176.600 0.114 0.000 1.000 597 E CA 1.533 58.006 56.400 0.121 0.000 0.804 597 E CB -0.248 29.501 29.700 0.081 0.000 0.740 597 E HN 0.878 nan 8.360 nan 0.000 0.454 598 A N 1.118 123.985 122.820 0.079 0.000 1.908 598 A HA -0.206 4.114 4.320 -0.001 0.000 0.218 598 A C 2.096 179.706 177.584 0.044 0.000 1.181 598 A CA 1.307 53.376 52.037 0.053 0.000 0.627 598 A CB -0.379 18.641 19.000 0.032 0.000 0.818 598 A HN 0.132 nan 8.150 nan 0.000 0.445 599 I N -1.011 119.564 120.570 0.008 0.000 2.277 599 I HA -0.101 4.068 4.170 -0.001 0.000 0.243 599 I C 2.355 178.575 176.117 0.171 0.000 1.094 599 I CA 0.916 62.200 61.300 -0.027 0.000 1.393 599 I CB -1.196 36.528 38.000 -0.460 0.000 1.078 599 I HN 0.297 nan 8.210 nan 0.000 0.417 600 I N 1.019 121.710 120.570 0.202 0.000 2.361 600 I HA -0.226 3.943 4.170 -0.001 0.000 0.251 600 I C 2.548 178.860 176.117 0.324 0.000 1.133 600 I CA 1.350 62.834 61.300 0.307 0.000 1.413 600 I CB -0.298 37.895 38.000 0.321 0.000 1.073 600 I HN 0.042 nan 8.210 nan 0.000 0.424 601 S N -0.780 115.080 115.700 0.267 0.000 2.368 601 S HA -0.209 4.261 4.470 -0.001 0.000 0.225 601 S C 2.052 176.752 174.600 0.167 0.000 1.030 601 S CA 1.835 60.192 58.200 0.261 0.000 0.999 601 S CB -0.605 62.706 63.200 0.185 0.000 0.844 601 S HN 0.572 nan 8.310 nan 0.000 0.459 602 T N 0.162 114.761 114.554 0.075 0.000 2.821 602 T HA -0.089 4.261 4.350 -0.001 0.000 0.267 602 T C 1.265 175.871 174.700 -0.156 0.000 1.046 602 T CA 1.205 63.250 62.100 -0.092 0.000 1.139 602 T CB -0.261 68.487 68.868 -0.199 0.000 0.871 602 T HN 0.579 nan 8.240 nan 0.000 0.454 603 W N 0.483 121.797 121.300 0.024 0.000 2.418 603 W HA 0.075 4.734 4.660 -0.001 0.000 0.292 603 W C 2.398 178.947 176.519 0.050 0.000 1.213 603 W CA 0.923 58.277 57.345 0.015 0.000 1.283 603 W CB -0.562 28.911 29.460 0.022 0.000 1.119 603 W HN 0.446 nan 8.180 nan 0.000 0.542 604 H N 0.985 120.152 119.070 0.160 0.000 2.290 604 H HA -0.253 4.302 4.556 -0.001 0.000 0.298 604 H C 2.353 177.686 175.328 0.008 0.000 1.087 604 H CA 2.000 58.060 56.048 0.020 0.000 1.291 604 H CB -0.076 29.689 29.762 0.006 0.000 1.369 604 H HN 0.084 nan 8.280 nan 0.000 0.492 605 K N 0.452 120.815 120.400 -0.061 0.000 2.009 605 K HA -0.168 4.152 4.320 -0.001 0.000 0.210 605 K C 2.372 178.908 176.600 -0.108 0.000 1.049 605 K CA 1.412 57.605 56.287 -0.157 0.000 0.929 605 K CB -0.292 32.142 32.500 -0.110 0.000 0.714 605 K HN 0.311 nan 8.250 nan 0.000 0.440 606 A N 1.216 123.982 122.820 -0.091 0.000 1.877 606 A HA -0.127 4.192 4.320 -0.001 0.000 0.216 606 A C 2.158 179.719 177.584 -0.038 0.000 1.186 606 A CA 1.726 53.700 52.037 -0.105 0.000 0.620 606 A CB -0.592 18.279 19.000 -0.214 0.000 0.822 606 A HN 0.401 nan 8.150 nan 0.000 0.443 607 I N -0.422 120.169 120.570 0.036 0.000 2.252 607 I HA -0.213 3.957 4.170 -0.001 0.000 0.245 607 I C 2.956 179.078 176.117 0.009 0.000 1.102 607 I CA 0.910 62.240 61.300 0.049 0.000 1.385 607 I CB -0.346 37.718 38.000 0.107 0.000 1.064 607 I HN 0.347 nan 8.210 nan 0.000 0.414 608 A N 0.382 123.196 122.820 -0.010 0.000 1.877 608 A HA -0.252 4.067 4.320 -0.001 0.000 0.216 608 A C 2.274 179.831 177.584 -0.046 0.000 1.186 608 A CA 1.584 53.598 52.037 -0.038 0.000 0.620 608 A CB -0.651 18.279 19.000 -0.118 0.000 0.822 608 A HN 0.456 nan 8.150 nan 0.000 0.443 609 Q N -0.868 118.894 119.800 -0.063 0.000 2.167 609 Q HA -0.087 4.252 4.340 -0.001 0.000 0.202 609 Q C 2.154 178.130 176.000 -0.040 0.000 0.970 609 Q CA 1.007 56.778 55.803 -0.054 0.000 0.855 609 Q CB -0.387 28.312 28.738 -0.065 0.000 0.911 609 Q HN 0.699 nan 8.270 nan 0.000 0.438 610 G N 1.146 109.924 108.800 -0.037 0.000 2.422 610 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.218 610 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.218 610 G C 1.379 176.266 174.900 -0.022 0.000 1.146 610 G CA 0.393 45.475 45.100 -0.030 0.000 0.769 610 G HN 0.245 nan 8.290 nan 0.000 0.547 611 I N 0.250 120.810 120.570 -0.017 0.000 2.530 611 I HA -0.113 4.056 4.170 -0.001 0.000 0.257 611 I C 1.783 177.893 176.117 -0.011 0.000 1.179 611 I CA 0.787 62.081 61.300 -0.011 0.000 1.440 611 I CB -0.088 37.909 38.000 -0.005 0.000 1.087 611 I HN 0.304 nan 8.210 nan 0.000 0.440 612 Q N 0.000 119.791 119.800 -0.016 0.000 2.315 612 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 612 Q CA 0.000 55.794 55.803 -0.014 0.000 1.022 612 Q CB 0.000 28.729 28.738 -0.016 0.000 1.108 612 Q HN 0.000 nan 8.270 nan 0.000 0.481