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 2a07_1_F DATA FIRST_RESID 503 DATA SEQUENCE VRPPFTYATL IRQAIMESSD RQLTLNEIYS WFTRTFAYFR RNAATWKNAV DATA SEQUENCE RHNLSLHKCF VRVENVKGAV WTVDEVEYQK RR 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 503 V HA 0.000 nan 4.120 nan 0.000 0.244 503 V C 0.000 176.076 176.094 -0.031 0.000 1.182 503 V CA 0.000 62.285 62.300 -0.024 0.000 1.235 503 V CB 0.000 31.812 31.823 -0.018 0.000 1.184 504 R N 2.089 122.566 120.500 -0.039 0.000 2.537 504 R HA 0.388 4.728 4.340 0.000 0.000 0.280 504 R C -2.196 174.065 176.300 -0.065 0.000 1.058 504 R CA -1.544 54.529 56.100 -0.046 0.000 1.057 504 R CB 0.122 30.391 30.300 -0.051 0.000 0.973 504 R HN 0.295 nan 8.270 nan 0.000 0.438 505 P HA 0.072 nan 4.420 nan 0.000 0.267 505 P C -1.726 175.489 177.300 -0.140 0.000 1.200 505 P CA -0.816 62.241 63.100 -0.072 0.000 0.772 505 P CB 0.181 31.855 31.700 -0.043 0.000 0.855 506 P HA -0.035 nan 4.420 nan 0.000 0.217 506 P C -0.412 176.429 177.300 -0.764 0.000 1.150 506 P CA 1.324 64.179 63.100 -0.409 0.000 0.832 506 P CB 0.115 31.668 31.700 -0.245 0.000 0.787 507 F N -1.976 117.890 119.950 -0.139 0.000 2.613 507 F HA 0.494 5.021 4.527 0.000 0.000 0.310 507 F C 0.272 175.988 175.800 -0.141 0.000 1.085 507 F CA -0.655 57.260 58.000 -0.142 0.000 0.945 507 F CB 1.815 40.682 39.000 -0.222 0.000 1.298 507 F HN -0.386 nan 8.300 nan 0.000 0.455 508 T N -2.799 111.806 114.554 0.084 0.000 2.864 508 T HA 0.374 4.724 4.350 0.000 0.000 0.299 508 T C 0.150 174.889 174.700 0.065 0.000 1.166 508 T CA -0.585 61.519 62.100 0.006 0.000 1.007 508 T CB 0.952 69.852 68.868 0.053 0.000 1.219 508 T HN 0.495 nan 8.240 nan 0.000 0.506 509 Y N 0.758 121.197 120.300 0.232 0.000 2.207 509 Y HA 0.017 4.567 4.550 0.000 0.000 0.287 509 Y C 3.022 179.081 175.900 0.265 0.000 1.156 509 Y CA 1.557 59.846 58.100 0.316 0.000 1.182 509 Y CB -0.679 37.916 38.460 0.224 0.000 0.979 509 Y HN 0.870 nan 8.280 nan 0.000 0.521 510 A N 0.128 123.128 122.820 0.300 0.000 1.858 510 A HA -0.246 4.074 4.320 0.000 0.000 0.216 510 A C 2.375 180.048 177.584 0.149 0.000 1.190 510 A CA 2.482 54.634 52.037 0.190 0.000 0.617 510 A CB -1.430 17.645 19.000 0.126 0.000 0.827 510 A HN 0.511 nan 8.150 nan 0.000 0.443 511 T N -1.620 113.012 114.554 0.131 0.000 2.867 511 T HA -0.043 4.307 4.350 0.000 0.000 0.268 511 T C 1.821 176.596 174.700 0.125 0.000 1.057 511 T CA 1.452 63.610 62.100 0.097 0.000 1.136 511 T CB -0.527 68.378 68.868 0.061 0.000 0.874 511 T HN 0.280 nan 8.240 nan 0.000 0.466 512 L N -0.019 121.326 121.223 0.203 0.000 2.056 512 L HA 0.128 4.468 4.340 0.000 0.000 0.207 512 L C 2.789 179.655 176.870 -0.006 0.000 1.078 512 L CA 1.104 56.041 54.840 0.162 0.000 0.749 512 L CB -0.476 41.717 42.059 0.223 0.000 0.901 512 L HN 0.239 nan 8.230 nan 0.000 0.433 513 I N -0.340 120.370 120.570 0.234 0.000 2.226 513 I HA -0.306 3.864 4.170 0.000 0.000 0.245 513 I C 2.835 178.917 176.117 -0.058 0.000 1.100 513 I CA 1.213 62.612 61.300 0.167 0.000 1.374 513 I CB -0.299 37.826 38.000 0.209 0.000 1.057 513 I HN 0.248 nan 8.210 nan 0.000 0.413 514 R N 0.901 121.386 120.500 -0.026 0.000 2.096 514 R HA -0.235 4.105 4.340 0.000 0.000 0.235 514 R C 2.325 178.547 176.300 -0.131 0.000 1.127 514 R CA 1.648 57.713 56.100 -0.058 0.000 0.968 514 R CB -0.256 30.035 30.300 -0.015 0.000 0.861 514 R HN 0.385 nan 8.270 nan 0.000 0.440 515 Q N -0.156 119.545 119.800 -0.166 0.000 2.050 515 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 515 Q C 1.975 177.717 176.000 -0.430 0.000 0.980 515 Q CA 1.807 57.493 55.803 -0.194 0.000 0.840 515 Q CB -0.164 28.537 28.738 -0.063 0.000 0.898 515 Q HN 0.499 nan 8.270 nan 0.000 0.424 516 A N 0.751 123.009 122.820 -0.936 0.000 1.908 516 A HA -0.183 4.137 4.320 0.000 0.000 0.218 516 A C 1.971 179.248 177.584 -0.511 0.000 1.181 516 A CA 1.432 52.701 52.037 -1.280 0.000 0.627 516 A CB -0.665 17.407 19.000 -1.546 0.000 0.818 516 A HN 0.481 nan 8.150 nan 0.000 0.445 517 I N -1.025 119.356 120.570 -0.315 0.000 2.286 517 I HA -0.255 3.915 4.170 0.000 0.000 0.245 517 I C 2.680 178.729 176.117 -0.114 0.000 1.104 517 I CA 1.377 62.581 61.300 -0.160 0.000 1.397 517 I CB -0.344 37.593 38.000 -0.104 0.000 1.072 517 I HN 0.340 nan 8.210 nan 0.000 0.417 518 M N 0.011 119.544 119.600 -0.112 0.000 2.175 518 M HA -0.177 4.303 4.480 0.000 0.000 0.264 518 M C 1.819 178.093 176.300 -0.044 0.000 1.063 518 M CA 1.682 56.945 55.300 -0.062 0.000 1.119 518 M CB -0.333 32.239 32.600 -0.048 0.000 1.377 518 M HN 0.174 nan 8.290 nan 0.000 0.415 519 E N 0.288 120.454 120.200 -0.056 0.000 2.482 519 E HA -0.022 4.328 4.350 0.000 0.000 0.196 519 E C 0.713 177.317 176.600 0.007 0.000 1.047 519 E CA 0.113 56.512 56.400 -0.002 0.000 0.869 519 E CB 0.104 29.834 29.700 0.049 0.000 0.836 519 E HN 0.429 nan 8.360 nan 0.000 0.520 520 S N -0.330 115.356 115.700 -0.023 0.000 2.593 520 S HA 0.126 4.596 4.470 0.000 0.000 0.269 520 S C 1.255 175.857 174.600 0.004 0.000 1.334 520 S CA -0.524 57.675 58.200 -0.003 0.000 1.015 520 S CB 1.802 64.989 63.200 -0.022 0.000 0.912 520 S HN -0.085 nan 8.310 nan 0.000 0.541 521 S N 1.244 116.952 115.700 0.013 0.000 2.359 521 S HA -0.126 4.344 4.470 0.000 0.000 0.222 521 S C 0.695 175.297 174.600 0.004 0.000 1.038 521 S CA 1.715 59.922 58.200 0.011 0.000 1.051 521 S CB -0.575 62.634 63.200 0.015 0.000 0.944 521 S HN 0.856 nan 8.310 nan 0.000 0.433 522 D N 0.222 120.622 120.400 0.000 0.000 2.427 522 D HA 0.218 4.858 4.640 0.000 0.000 0.224 522 D C -0.190 176.104 176.300 -0.010 0.000 1.157 522 D CA -0.065 53.933 54.000 -0.004 0.000 0.828 522 D CB 0.048 40.846 40.800 -0.003 0.000 0.974 522 D HN 0.105 nan 8.370 nan 0.000 0.498 523 R N 0.983 121.475 120.500 -0.015 0.000 3.322 523 R HA -0.215 4.125 4.340 0.000 0.000 0.253 523 R C -0.483 175.801 176.300 -0.027 0.000 0.987 523 R CA 0.600 56.686 56.100 -0.024 0.000 0.666 523 R CB -2.345 27.943 30.300 -0.019 0.000 1.072 523 R HN 0.533 nan 8.270 nan 0.000 0.447 524 Q N -1.068 118.715 119.800 -0.028 0.000 2.468 524 Q HA 0.680 5.020 4.340 0.000 0.000 0.263 524 Q C -1.352 174.632 176.000 -0.026 0.000 0.979 524 Q CA -1.057 54.729 55.803 -0.028 0.000 0.932 524 Q CB 1.706 30.431 28.738 -0.021 0.000 1.462 524 Q HN 0.131 nan 8.270 nan 0.000 0.403 525 L N 1.368 122.572 121.223 -0.033 0.000 2.393 525 L HA 0.681 5.021 4.340 0.000 0.000 0.260 525 L C 0.171 177.017 176.870 -0.040 0.000 1.002 525 L CA -1.035 53.789 54.840 -0.027 0.000 0.818 525 L CB 2.551 44.596 42.059 -0.023 0.000 1.369 525 L HN 0.949 nan 8.230 nan 0.000 0.412 526 T N -1.707 112.824 114.554 -0.039 0.000 2.788 526 T HA 0.209 4.559 4.350 0.000 0.000 0.287 526 T C 0.867 175.495 174.700 -0.120 0.000 1.007 526 T CA -0.571 61.489 62.100 -0.066 0.000 1.005 526 T CB 1.192 70.029 68.868 -0.050 0.000 1.012 526 T HN 0.476 nan 8.240 nan 0.000 0.530 527 L N 1.286 122.393 121.223 -0.194 0.000 2.017 527 L HA -0.024 4.316 4.340 0.000 0.000 0.208 527 L C 2.198 178.748 176.870 -0.533 0.000 1.073 527 L CA 1.896 56.500 54.840 -0.393 0.000 0.745 527 L CB -1.459 40.339 42.059 -0.436 0.000 0.894 527 L HN 0.713 nan 8.230 nan 0.000 0.432 528 N N -0.185 118.327 118.700 -0.314 0.000 2.149 528 N HA -0.200 4.540 4.740 0.000 0.000 0.188 528 N C 1.772 177.293 175.510 0.019 0.000 1.019 528 N CA 1.555 54.531 53.050 -0.124 0.000 0.857 528 N CB -0.126 38.355 38.487 -0.010 0.000 0.997 528 N HN 0.508 nan 8.380 nan 0.000 0.426 529 E N -0.117 120.088 120.200 0.009 0.000 2.106 529 E HA -0.041 4.309 4.350 0.000 0.000 0.192 529 E C 1.769 178.477 176.600 0.180 0.000 0.984 529 E CA 0.550 57.006 56.400 0.094 0.000 0.806 529 E CB -0.002 29.734 29.700 0.060 0.000 0.750 529 E HN 0.383 nan 8.360 nan 0.000 0.458 530 I N 0.211 120.847 120.570 0.110 0.000 2.315 530 I HA -0.286 3.884 4.170 0.000 0.000 0.248 530 I C 1.938 178.364 176.117 0.515 0.000 1.117 530 I CA 1.181 62.633 61.300 0.254 0.000 1.404 530 I CB -0.289 37.760 38.000 0.081 0.000 1.071 530 I HN 0.222 nan 8.210 nan 0.000 0.419 531 Y N 0.496 120.928 120.300 0.219 0.000 2.181 531 Y HA -0.258 4.292 4.550 0.000 0.000 0.288 531 Y C 2.969 179.036 175.900 0.278 0.000 1.146 531 Y CA 0.756 58.977 58.100 0.201 0.000 1.164 531 Y CB -0.174 38.337 38.460 0.084 0.000 0.982 531 Y HN 0.148 nan 8.280 nan 0.000 0.515 532 S N -0.490 115.454 115.700 0.407 0.000 2.368 532 S HA -0.250 4.220 4.470 0.000 0.000 0.225 532 S C 1.436 176.233 174.600 0.329 0.000 1.030 532 S CA 1.447 59.825 58.200 0.297 0.000 0.999 532 S CB -0.670 62.664 63.200 0.224 0.000 0.844 532 S HN 0.613 nan 8.310 nan 0.000 0.459 533 W N 1.233 122.673 121.300 0.233 0.000 2.355 533 W HA -0.077 4.583 4.660 0.000 0.000 0.309 533 W C 1.655 178.300 176.519 0.210 0.000 1.206 533 W CA 1.117 58.572 57.345 0.185 0.000 1.284 533 W CB -0.526 29.039 29.460 0.174 0.000 1.145 533 W HN 0.228 nan 8.180 nan 0.000 0.502 534 F N 0.203 120.458 119.950 0.508 0.000 2.171 534 F HA -0.239 4.288 4.527 0.000 0.000 0.300 534 F C 2.542 178.508 175.800 0.276 0.000 1.090 534 F CA 2.091 60.355 58.000 0.439 0.000 1.293 534 F CB -0.958 38.325 39.000 0.472 0.000 1.013 534 F HN -0.288 nan 8.300 nan 0.000 0.486 535 T N -0.143 114.622 114.554 0.351 0.000 2.652 535 T HA -0.216 4.134 4.350 0.000 0.000 0.267 535 T C 2.038 176.817 174.700 0.131 0.000 1.039 535 T CA 1.500 63.725 62.100 0.208 0.000 1.153 535 T CB -0.283 68.673 68.868 0.147 0.000 0.863 535 T HN 0.204 nan 8.240 nan 0.000 0.428 536 R N 0.447 120.964 120.500 0.028 0.000 2.081 536 R HA -0.068 4.272 4.340 0.000 0.000 0.235 536 R C 2.783 178.996 176.300 -0.145 0.000 1.131 536 R CA 1.654 57.709 56.100 -0.075 0.000 0.960 536 R CB -0.779 29.425 30.300 -0.159 0.000 0.856 536 R HN 0.331 nan 8.270 nan 0.000 0.436 537 T N 0.840 115.209 114.554 -0.309 0.000 2.674 537 T HA -0.115 4.235 4.350 0.000 0.000 0.265 537 T C 1.503 176.181 174.700 -0.037 0.000 1.039 537 T CA 1.349 63.224 62.100 -0.374 0.000 1.150 537 T CB -0.286 68.098 68.868 -0.806 0.000 0.864 537 T HN 0.079 nan 8.240 nan 0.000 0.427 538 F N 1.588 121.539 119.950 0.002 0.000 2.171 538 F HA 0.034 4.561 4.527 0.000 0.000 0.300 538 F C 2.587 178.444 175.800 0.096 0.000 1.090 538 F CA 0.701 58.761 58.000 0.100 0.000 1.293 538 F CB -0.718 38.342 39.000 0.100 0.000 1.013 538 F HN 0.126 nan 8.300 nan 0.000 0.486 539 A N -1.021 121.915 122.820 0.193 0.000 1.933 539 A HA -0.271 4.049 4.320 0.000 0.000 0.218 539 A C 2.053 179.652 177.584 0.025 0.000 1.175 539 A CA 1.538 53.634 52.037 0.097 0.000 0.628 539 A CB -1.436 17.601 19.000 0.061 0.000 0.814 539 A HN 0.510 nan 8.150 nan 0.000 0.444 540 Y N -0.701 119.507 120.300 -0.153 0.000 2.181 540 Y HA -0.190 4.360 4.550 0.000 0.000 0.288 540 Y C 1.638 177.302 175.900 -0.393 0.000 1.146 540 Y CA 1.912 59.819 58.100 -0.322 0.000 1.164 540 Y CB -0.323 37.827 38.460 -0.517 0.000 0.982 540 Y HN 0.280 nan 8.280 nan 0.000 0.515 541 F N 0.100 119.997 119.950 -0.089 0.000 2.811 541 F HA 0.119 4.646 4.527 0.000 0.000 0.301 541 F C 1.423 177.150 175.800 -0.122 0.000 1.151 541 F CA 0.403 58.305 58.000 -0.164 0.000 1.412 541 F CB -0.179 38.679 39.000 -0.237 0.000 1.113 541 F HN -0.198 nan 8.300 nan 0.000 0.579 542 R N 1.862 122.386 120.500 0.039 0.000 4.154 542 R HA 0.199 4.539 4.340 0.000 0.000 0.186 542 R C -0.581 175.717 176.300 -0.004 0.000 1.750 542 R CA 0.136 56.265 56.100 0.048 0.000 1.431 542 R CB -0.323 30.012 30.300 0.057 0.000 1.383 542 R HN 0.179 nan 8.270 nan 0.000 0.788 543 R N 0.850 121.364 120.500 0.022 0.000 2.837 543 R HA 0.242 4.582 4.340 0.000 0.000 0.271 543 R C -0.784 175.592 176.300 0.126 0.000 0.993 543 R CA -1.100 55.015 56.100 0.025 0.000 0.931 543 R CB 1.359 31.643 30.300 -0.028 0.000 1.206 543 R HN 0.440 nan 8.270 nan 0.000 0.474 544 N N 0.095 118.834 118.700 0.065 0.000 2.458 544 N HA 0.270 5.010 4.740 0.000 0.000 0.271 544 N C 0.534 175.984 175.510 -0.099 0.000 1.210 544 N CA -0.321 52.753 53.050 0.039 0.000 0.978 544 N CB 0.830 39.297 38.487 -0.034 0.000 1.206 544 N HN 0.562 nan 8.380 nan 0.000 0.536 545 A N 0.199 122.876 122.820 -0.238 0.000 1.940 545 A HA -0.043 4.277 4.320 0.000 0.000 0.219 545 A C 2.135 179.158 177.584 -0.934 0.000 1.176 545 A CA 1.944 53.440 52.037 -0.902 0.000 0.631 545 A CB -1.580 17.158 19.000 -0.438 0.000 0.814 545 A HN 0.877 nan 8.150 nan 0.000 0.446 546 A N -1.043 121.503 122.820 -0.457 0.000 1.933 546 A HA -0.056 4.264 4.320 0.000 0.000 0.218 546 A C 2.290 179.692 177.584 -0.303 0.000 1.175 546 A CA 2.259 54.095 52.037 -0.335 0.000 0.628 546 A CB -1.038 17.845 19.000 -0.195 0.000 0.814 546 A HN 0.446 nan 8.150 nan 0.000 0.444 547 T N -0.157 114.241 114.554 -0.262 0.000 2.668 547 T HA -0.142 4.208 4.350 0.000 0.000 0.258 547 T C 1.808 176.449 174.700 -0.098 0.000 1.051 547 T CA 1.259 63.269 62.100 -0.150 0.000 1.155 547 T CB -0.509 68.308 68.868 -0.086 0.000 0.864 547 T HN 0.903 nan 8.240 nan 0.000 0.413 548 W N 2.168 123.422 121.300 -0.077 0.000 2.374 548 W HA 0.043 4.703 4.660 0.000 0.000 0.288 548 W C 1.654 178.144 176.519 -0.049 0.000 1.218 548 W CA 0.537 57.841 57.345 -0.069 0.000 1.245 548 W CB -0.656 28.773 29.460 -0.052 0.000 1.126 548 W HN 0.233 nan 8.180 nan 0.000 0.545 549 K N 1.032 121.197 120.400 -0.392 0.000 2.026 549 K HA -0.231 4.089 4.320 0.000 0.000 0.208 549 K C 2.170 178.717 176.600 -0.089 0.000 1.048 549 K CA 1.779 57.879 56.287 -0.312 0.000 0.929 549 K CB -0.634 31.494 32.500 -0.621 0.000 0.713 549 K HN 0.151 nan 8.250 nan 0.000 0.439 550 N N 0.995 119.622 118.700 -0.122 0.000 2.043 550 N HA -0.204 4.536 4.740 0.000 0.000 0.193 550 N C 1.790 177.308 175.510 0.012 0.000 1.037 550 N CA 1.644 54.662 53.050 -0.053 0.000 0.851 550 N CB -0.075 38.367 38.487 -0.074 0.000 1.027 550 N HN 0.143 nan 8.380 nan 0.000 0.422 551 A N 1.041 123.868 122.820 0.013 0.000 1.908 551 A HA -0.090 4.230 4.320 0.000 0.000 0.218 551 A C 2.599 180.246 177.584 0.105 0.000 1.181 551 A CA 1.660 53.720 52.037 0.037 0.000 0.627 551 A CB -0.891 18.126 19.000 0.029 0.000 0.818 551 A HN 0.247 nan 8.150 nan 0.000 0.445 552 V N 0.032 120.011 119.914 0.108 0.000 2.295 552 V HA -0.274 3.846 4.120 0.000 0.000 0.246 552 V C 2.670 178.743 176.094 -0.035 0.000 1.049 552 V CA 2.253 64.581 62.300 0.046 0.000 1.024 552 V CB -0.791 31.089 31.823 0.096 0.000 0.648 552 V HN 0.543 nan 8.190 nan 0.000 0.447 553 R N -0.940 119.559 120.500 -0.003 0.000 2.081 553 R HA -0.174 4.166 4.340 0.000 0.000 0.235 553 R C 2.388 178.689 176.300 0.002 0.000 1.131 553 R CA 1.586 57.669 56.100 -0.029 0.000 0.960 553 R CB -0.745 29.561 30.300 0.010 0.000 0.856 553 R HN 0.636 nan 8.270 nan 0.000 0.436 554 H N 1.457 120.505 119.070 -0.037 0.000 2.289 554 H HA -0.105 4.451 4.556 0.000 0.000 0.296 554 H C 1.554 176.862 175.328 -0.034 0.000 1.091 554 H CA 1.658 57.689 56.048 -0.028 0.000 1.274 554 H CB -0.047 29.705 29.762 -0.017 0.000 1.364 554 H HN 0.215 nan 8.280 nan 0.000 0.490 555 N N 0.454 119.256 118.700 0.170 0.000 2.244 555 N HA -0.103 4.637 4.740 0.000 0.000 0.183 555 N C 2.328 177.928 175.510 0.151 0.000 1.016 555 N CA 0.751 53.925 53.050 0.207 0.000 0.866 555 N CB 0.051 38.741 38.487 0.339 0.000 0.980 555 N HN 0.375 nan 8.380 nan 0.000 0.430 556 L N 0.732 121.890 121.223 -0.108 0.000 2.141 556 L HA -0.090 4.250 4.340 0.000 0.000 0.209 556 L C 2.207 179.051 176.870 -0.042 0.000 1.094 556 L CA 0.978 55.626 54.840 -0.320 0.000 0.763 556 L CB -0.252 41.235 42.059 -0.953 0.000 0.908 556 L HN 0.200 nan 8.230 nan 0.000 0.437 557 S N -1.459 114.226 115.700 -0.026 0.000 2.575 557 S HA 0.018 4.488 4.470 0.000 0.000 0.215 557 S C 1.466 176.036 174.600 -0.050 0.000 0.966 557 S CA -0.119 58.108 58.200 0.046 0.000 0.911 557 S CB 0.296 63.511 63.200 0.025 0.000 0.780 557 S HN 0.257 nan 8.310 nan 0.000 0.514 558 L N 1.419 122.544 121.223 -0.165 0.000 2.349 558 L HA 0.411 4.751 4.340 0.000 0.000 0.200 558 L C 0.146 176.873 176.870 -0.239 0.000 1.064 558 L CA 0.873 55.529 54.840 -0.308 0.000 0.821 558 L CB -0.181 41.514 42.059 -0.606 0.000 1.027 558 L HN 0.269 nan 8.230 nan 0.000 0.476 559 H N 0.926 120.045 119.070 0.080 0.000 2.620 559 H HA 0.208 4.764 4.556 0.000 0.000 0.313 559 H C 0.538 175.885 175.328 0.032 0.000 1.075 559 H CA -0.062 56.002 56.048 0.027 0.000 1.397 559 H CB 1.094 30.839 29.762 -0.028 0.000 1.446 559 H HN 0.187 nan 8.280 nan 0.000 0.493 560 K N 1.670 122.133 120.400 0.105 0.000 2.283 560 K HA -0.078 4.242 4.320 0.000 0.000 0.202 560 K C 1.869 178.498 176.600 0.049 0.000 1.048 560 K CA 1.257 57.594 56.287 0.083 0.000 0.948 560 K CB 0.035 32.564 32.500 0.048 0.000 0.742 560 K HN 0.614 nan 8.250 nan 0.000 0.458 561 C N 0.066 119.316 119.300 -0.083 0.000 2.422 561 C HA 0.036 4.496 4.460 0.000 0.000 0.286 561 C C 0.852 175.774 174.990 -0.114 0.000 1.412 561 C CA -0.591 58.335 59.018 -0.154 0.000 1.786 561 C CB -1.524 26.060 27.740 -0.261 0.000 1.835 561 C HN 0.066 nan 8.230 nan 0.000 0.533 562 F N 1.615 121.711 119.950 0.243 0.000 2.334 562 F HA 0.559 5.086 4.527 0.000 0.000 0.367 562 F C -0.042 176.023 175.800 0.441 0.000 1.115 562 F CA -0.745 57.435 58.000 0.301 0.000 1.116 562 F CB 1.021 40.132 39.000 0.184 0.000 1.230 562 F HN -0.152 nan 8.300 nan 0.000 0.484 563 V N 4.557 124.802 119.914 0.551 0.000 2.459 563 V HA 0.421 4.541 4.120 0.000 0.000 0.295 563 V C -0.121 176.048 176.094 0.126 0.000 1.029 563 V CA -1.058 61.432 62.300 0.318 0.000 0.874 563 V CB 1.646 33.562 31.823 0.156 0.000 0.985 563 V HN 0.611 nan 8.190 nan 0.000 0.438 564 R N 4.503 124.797 120.500 -0.344 0.000 2.248 564 R HA 0.296 4.636 4.340 0.000 0.000 0.337 564 R C -0.762 175.294 176.300 -0.408 0.000 1.106 564 R CA -0.436 55.134 56.100 -0.884 0.000 0.959 564 R CB 0.594 30.023 30.300 -1.453 0.000 1.075 564 R HN 0.445 nan 8.270 nan 0.000 0.480 565 V N 4.482 124.238 119.914 -0.264 0.000 2.339 565 V HA 0.145 4.265 4.120 0.000 0.000 0.261 565 V C -0.103 175.898 176.094 -0.155 0.000 1.058 565 V CA -0.510 61.702 62.300 -0.147 0.000 0.897 565 V CB 0.177 31.961 31.823 -0.065 0.000 1.052 565 V HN 0.784 nan 8.190 nan 0.000 0.480 566 E N 6.732 126.844 120.200 -0.147 0.000 2.166 566 E HA 0.208 4.558 4.350 0.000 0.000 0.279 566 E C 0.087 176.643 176.600 -0.073 0.000 1.095 566 E CA 0.028 56.357 56.400 -0.118 0.000 0.888 566 E CB 0.534 30.168 29.700 -0.110 0.000 1.041 566 E HN 0.969 nan 8.360 nan 0.000 0.414 567 N N 1.402 120.067 118.700 -0.059 0.000 3.040 567 N HA 0.231 4.971 4.740 0.000 0.000 0.339 567 N C 1.055 176.547 175.510 -0.030 0.000 1.387 567 N CA -0.830 52.198 53.050 -0.038 0.000 0.745 567 N CB 0.265 38.735 38.487 -0.029 0.000 1.237 567 N HN 0.203 nan 8.380 nan 0.000 0.565 568 V N 0.145 120.047 119.914 -0.020 0.000 2.294 568 V HA -0.214 3.906 4.120 0.000 0.000 0.232 568 V C 0.418 176.502 176.094 -0.015 0.000 0.982 568 V CA 1.532 63.824 62.300 -0.015 0.000 1.014 568 V CB -0.649 31.168 31.823 -0.010 0.000 0.667 568 V HN 0.582 nan 8.190 nan 0.000 0.497 569 K N -0.196 120.198 120.400 -0.011 0.000 2.156 569 K HA 0.527 4.847 4.320 0.000 0.000 0.271 569 K C 0.090 176.684 176.600 -0.011 0.000 0.995 569 K CA 0.309 56.591 56.287 -0.009 0.000 0.890 569 K CB 1.020 33.519 32.500 -0.003 0.000 1.073 569 K HN 1.093 nan 8.250 nan 0.000 0.454 570 G N 1.078 109.871 108.800 -0.012 0.000 2.877 570 G HA2 -0.117 3.843 3.960 0.000 0.000 0.279 570 G HA3 -0.117 3.843 3.960 0.000 0.000 0.279 570 G C -1.021 173.858 174.900 -0.035 0.000 1.431 570 G CA -0.401 44.692 45.100 -0.012 0.000 0.883 570 G HN 0.758 nan 8.290 nan 0.000 0.547 571 A N -0.682 122.109 122.820 -0.048 0.000 2.319 571 A HA 0.907 5.227 4.320 0.000 0.000 0.310 571 A C 0.240 177.750 177.584 -0.124 0.000 1.152 571 A CA 0.263 52.230 52.037 -0.117 0.000 0.783 571 A CB 1.493 20.389 19.000 -0.174 0.000 1.184 571 A HN 2.401 nan 8.150 nan 0.000 0.474 572 V N -0.353 119.483 119.914 -0.130 0.000 2.630 572 V HA 0.807 4.927 4.120 0.000 0.000 0.305 572 V C -0.098 175.912 176.094 -0.140 0.000 1.046 572 V CA -1.051 61.218 62.300 -0.052 0.000 0.934 572 V CB 0.833 32.661 31.823 0.008 0.000 1.003 572 V HN 0.912 nan 8.190 nan 0.000 0.451 573 W N 1.619 122.934 121.300 0.025 0.000 2.048 573 W HA 0.797 5.457 4.660 0.000 0.000 0.572 573 W C 0.745 177.296 176.519 0.053 0.000 1.941 573 W CA 0.620 57.992 57.345 0.044 0.000 2.181 573 W CB 0.350 29.830 29.460 0.033 0.000 2.444 573 W HN 1.005 nan 8.180 nan 0.000 0.765 574 T N -1.443 113.349 114.554 0.397 0.000 2.737 574 T HA 0.277 4.627 4.350 0.000 0.000 0.312 574 T C -2.207 172.678 174.700 0.309 0.000 1.857 574 T CA -0.850 61.401 62.100 0.252 0.000 0.999 574 T CB 0.023 68.981 68.868 0.150 0.000 1.854 574 T HN 0.106 nan 8.240 nan 0.000 0.513 575 V N 2.930 122.969 119.914 0.208 0.000 2.459 575 V HA 0.474 4.594 4.120 0.000 0.000 0.295 575 V C -0.203 175.955 176.094 0.106 0.000 1.029 575 V CA -0.611 61.803 62.300 0.191 0.000 0.874 575 V CB 1.725 33.608 31.823 0.100 0.000 0.985 575 V HN 0.845 nan 8.190 nan 0.000 0.438 576 D N 3.426 123.885 120.400 0.098 0.000 2.522 576 D HA 0.089 4.729 4.640 0.000 0.000 0.218 576 D C 1.114 177.452 176.300 0.063 0.000 1.149 576 D CA -0.176 53.865 54.000 0.069 0.000 0.981 576 D CB 1.117 41.956 40.800 0.064 0.000 1.041 576 D HN 0.653 nan 8.370 nan 0.000 0.518 577 E N 1.929 122.155 120.200 0.043 0.000 2.169 577 E HA -0.192 4.158 4.350 0.000 0.000 0.202 577 E C 1.671 178.317 176.600 0.077 0.000 1.016 577 E CA 1.241 57.667 56.400 0.044 0.000 0.817 577 E CB 0.027 29.737 29.700 0.016 0.000 0.736 577 E HN 0.359 nan 8.360 nan 0.000 0.462 578 V N 0.113 120.059 119.914 0.052 0.000 2.307 578 V HA -0.196 3.924 4.120 0.000 0.000 0.245 578 V C 2.342 178.459 176.094 0.038 0.000 1.045 578 V CA 2.027 64.352 62.300 0.041 0.000 1.024 578 V CB -0.608 31.231 31.823 0.027 0.000 0.651 578 V HN 0.261 nan 8.190 nan 0.000 0.449 579 E N -0.368 119.854 120.200 0.037 0.000 2.153 579 E HA -0.248 4.102 4.350 0.000 0.000 0.194 579 E C 1.962 178.554 176.600 -0.013 0.000 0.988 579 E CA 1.363 57.767 56.400 0.007 0.000 0.811 579 E CB -0.416 29.285 29.700 0.002 0.000 0.746 579 E HN 0.687 nan 8.360 nan 0.000 0.466 580 Y N 0.655 120.894 120.300 -0.102 0.000 2.509 580 Y HA -0.067 4.484 4.550 0.000 0.000 0.293 580 Y C 2.199 178.052 175.900 -0.079 0.000 1.133 580 Y CA 1.499 59.524 58.100 -0.126 0.000 1.283 580 Y CB 0.046 38.437 38.460 -0.115 0.000 1.001 580 Y HN 0.157 nan 8.280 nan 0.000 0.555 581 Q N 0.475 120.311 119.800 0.061 0.000 2.124 581 Q HA -0.287 4.053 4.340 0.000 0.000 0.202 581 Q C 2.200 178.177 176.000 -0.039 0.000 0.977 581 Q CA 1.947 57.766 55.803 0.026 0.000 0.850 581 Q CB -0.074 28.681 28.738 0.027 0.000 0.901 581 Q HN 0.326 nan 8.270 nan 0.000 0.429 582 K N 0.479 120.836 120.400 -0.071 0.000 2.044 582 K HA -0.178 4.142 4.320 0.000 0.000 0.210 582 K C 1.928 178.456 176.600 -0.121 0.000 1.049 582 K CA 1.642 57.879 56.287 -0.083 0.000 0.927 582 K CB -0.114 32.335 32.500 -0.085 0.000 0.713 582 K HN 0.117 nan 8.250 nan 0.000 0.443 583 R N 1.228 121.596 120.500 -0.220 0.000 2.152 583 R HA -0.009 4.331 4.340 0.000 0.000 0.232 583 R C 0.946 177.143 176.300 -0.171 0.000 1.117 583 R CA 0.812 56.752 56.100 -0.266 0.000 0.981 583 R CB -0.638 29.343 30.300 -0.532 0.000 0.870 583 R HN 0.329 nan 8.270 nan 0.000 0.451 584 R N 0.000 120.431 120.500 -0.116 0.000 2.786 584 R HA 0.000 4.340 4.340 0.000 0.000 0.208 584 R CA 0.000 56.080 56.100 -0.033 0.000 0.921 584 R CB 0.000 30.307 30.300 0.011 0.000 0.687 584 R HN 0.000 nan 8.270 nan 0.000 0.535