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 2wpr_1_B DATA FIRST_RESID 457 DATA SEQUENCE IEDKIEEILS KIYHIENEIA RIKKLIEKVD QNTADITTNT NSINQNTTDI DATA SEQUENCE ATNTTNINNL SDSITTLMKQ IEDKIEEILS KIYHIENEIA RIKKLIK 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 457 I HA 0.000 nan 4.170 nan 0.000 0.288 457 I C 0.000 176.118 176.117 0.002 0.000 1.063 457 I CA 0.000 61.301 61.300 0.002 0.000 1.566 457 I CB 0.000 38.001 38.000 0.002 0.000 1.214 458 E N 1.992 122.193 120.200 0.001 0.000 2.147 458 E HA -0.240 4.109 4.350 -0.000 0.000 0.199 458 E C 1.136 177.736 176.600 -0.000 0.000 1.005 458 E CA 2.246 58.646 56.400 -0.000 0.000 0.810 458 E CB -0.186 29.513 29.700 -0.001 0.000 0.736 458 E HN 0.529 nan 8.360 nan 0.000 0.460 459 D N 0.058 120.458 120.400 -0.000 0.000 2.123 459 D HA -0.073 4.567 4.640 -0.000 0.000 0.200 459 D C 1.637 177.938 176.300 0.002 0.000 0.976 459 D CA 0.923 54.923 54.000 -0.000 0.000 0.831 459 D CB -0.073 40.727 40.800 -0.001 0.000 0.974 459 D HN 0.041 nan 8.370 nan 0.000 0.469 460 K N 0.355 120.756 120.400 0.002 0.000 2.044 460 K HA -0.155 4.165 4.320 -0.000 0.000 0.210 460 K C 1.895 178.499 176.600 0.007 0.000 1.049 460 K CA 1.023 57.312 56.287 0.004 0.000 0.927 460 K CB -0.030 32.472 32.500 0.004 0.000 0.713 460 K HN 0.059 nan 8.250 nan 0.000 0.443 461 I N 0.881 121.454 120.570 0.006 0.000 2.142 461 I HA -0.283 3.887 4.170 -0.000 0.000 0.240 461 I C 2.607 178.729 176.117 0.009 0.000 1.078 461 I CA 1.775 63.079 61.300 0.008 0.000 1.343 461 I CB -1.350 36.654 38.000 0.005 0.000 1.046 461 I HN 0.409 nan 8.210 nan 0.000 0.405 462 E N 1.307 121.510 120.200 0.004 0.000 2.065 462 E HA -0.313 4.037 4.350 -0.000 0.000 0.201 462 E C 2.010 178.616 176.600 0.009 0.000 1.016 462 E CA 1.949 58.351 56.400 0.003 0.000 0.818 462 E CB -0.789 28.910 29.700 -0.002 0.000 0.749 462 E HN 0.651 nan 8.360 nan 0.000 0.453 463 E N 0.305 120.511 120.200 0.009 0.000 2.021 463 E HA -0.232 4.117 4.350 -0.000 0.000 0.200 463 E C 2.426 179.040 176.600 0.023 0.000 1.015 463 E CA 2.077 58.484 56.400 0.012 0.000 0.824 463 E CB -0.535 29.169 29.700 0.008 0.000 0.762 463 E HN 0.614 nan 8.360 nan 0.000 0.454 464 I N 0.675 121.258 120.570 0.022 0.000 2.143 464 I HA -0.365 3.804 4.170 -0.000 0.000 0.245 464 I C 2.662 178.805 176.117 0.043 0.000 1.068 464 I CA 1.349 62.667 61.300 0.030 0.000 1.326 464 I CB -0.287 37.727 38.000 0.023 0.000 1.028 464 I HN 0.245 nan 8.210 nan 0.000 0.412 465 L N -0.476 120.770 121.223 0.038 0.000 2.083 465 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 465 L C 2.611 179.532 176.870 0.084 0.000 1.083 465 L CA 1.225 56.095 54.840 0.050 0.000 0.752 465 L CB -0.541 41.533 42.059 0.026 0.000 0.899 465 L HN 0.122 nan 8.230 nan 0.000 0.433 466 S N -0.377 115.366 115.700 0.072 0.000 2.343 466 S HA -0.193 4.277 4.470 -0.000 0.000 0.219 466 S C 1.966 176.657 174.600 0.152 0.000 1.033 466 S CA 1.259 59.524 58.200 0.108 0.000 1.014 466 S CB -0.133 63.103 63.200 0.060 0.000 0.915 466 S HN 0.311 nan 8.310 nan 0.000 0.435 467 K N 0.730 121.191 120.400 0.101 0.000 2.059 467 K HA -0.141 4.179 4.320 -0.000 0.000 0.212 467 K C 1.980 178.670 176.600 0.150 0.000 1.050 467 K CA 1.538 57.895 56.287 0.116 0.000 0.927 467 K CB -0.433 32.110 32.500 0.073 0.000 0.714 467 K HN 0.349 nan 8.250 nan 0.000 0.447 468 I N -0.130 120.513 120.570 0.121 0.000 2.286 468 I HA -0.298 3.872 4.170 -0.000 0.000 0.248 468 I C 2.350 178.548 176.117 0.134 0.000 1.115 468 I CA 1.264 62.627 61.300 0.106 0.000 1.392 468 I CB -0.254 37.799 38.000 0.088 0.000 1.065 468 I HN 0.214 nan 8.210 nan 0.000 0.418 469 Y N 0.900 121.232 120.300 0.053 0.000 2.242 469 Y HA -0.306 4.244 4.550 0.000 0.000 0.291 469 Y C 2.702 178.640 175.900 0.063 0.000 1.137 469 Y CA 2.040 60.168 58.100 0.046 0.000 1.181 469 Y CB -0.487 38.000 38.460 0.045 0.000 0.989 469 Y HN 0.241 nan 8.280 nan 0.000 0.527 470 H N -0.132 118.937 119.070 -0.003 0.000 2.353 470 H HA -0.148 4.407 4.556 -0.000 0.000 0.300 470 H C 2.054 177.311 175.328 -0.118 0.000 1.090 470 H CA 2.502 58.500 56.048 -0.083 0.000 1.327 470 H CB -0.490 29.279 29.762 0.013 0.000 1.383 470 H HN 0.406 nan 8.280 nan 0.000 0.508 471 I N 1.087 121.575 120.570 -0.137 0.000 2.099 471 I HA -0.279 3.891 4.170 -0.000 0.000 0.239 471 I C 2.572 178.566 176.117 -0.206 0.000 1.066 471 I CA 1.946 63.134 61.300 -0.187 0.000 1.324 471 I CB -0.522 37.452 38.000 -0.043 0.000 1.037 471 I HN 0.572 nan 8.210 nan 0.000 0.401 472 E N 0.959 121.061 120.200 -0.163 0.000 2.267 472 E HA -0.244 4.105 4.350 -0.000 0.000 0.197 472 E C 1.549 178.018 176.600 -0.218 0.000 0.998 472 E CA 1.250 57.558 56.400 -0.154 0.000 0.830 472 E CB -0.445 29.195 29.700 -0.099 0.000 0.751 472 E HN 0.524 nan 8.360 nan 0.000 0.491 473 N N 1.574 120.071 118.700 -0.338 0.000 2.080 473 N HA -0.135 4.605 4.740 -0.000 0.000 0.189 473 N C 1.691 177.053 175.510 -0.246 0.000 1.036 473 N CA 1.385 54.245 53.050 -0.317 0.000 0.846 473 N CB -0.306 37.945 38.487 -0.393 0.000 1.015 473 N HN 0.363 nan 8.380 nan 0.000 0.423 474 E N 0.853 120.867 120.200 -0.310 0.000 2.065 474 E HA -0.176 4.173 4.350 -0.000 0.000 0.201 474 E C 2.011 178.521 176.600 -0.151 0.000 1.016 474 E CA 0.899 57.155 56.400 -0.240 0.000 0.818 474 E CB -0.223 29.307 29.700 -0.282 0.000 0.749 474 E HN 0.374 nan 8.360 nan 0.000 0.453 475 I N 0.867 121.354 120.570 -0.139 0.000 2.394 475 I HA -0.238 3.932 4.170 -0.000 0.000 0.251 475 I C 2.571 178.640 176.117 -0.079 0.000 1.136 475 I CA 0.627 61.871 61.300 -0.092 0.000 1.425 475 I CB -0.451 37.502 38.000 -0.078 0.000 1.079 475 I HN 0.079 nan 8.210 nan 0.000 0.425 476 A N 1.326 124.090 122.820 -0.094 0.000 1.892 476 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 476 A C 2.389 179.936 177.584 -0.061 0.000 1.188 476 A CA 1.750 53.743 52.037 -0.074 0.000 0.631 476 A CB -0.612 18.336 19.000 -0.087 0.000 0.822 476 A HN 0.337 nan 8.150 nan 0.000 0.447 477 R N -0.954 119.504 120.500 -0.070 0.000 2.115 477 R HA 0.056 4.395 4.340 -0.000 0.000 0.230 477 R C 1.925 178.198 176.300 -0.044 0.000 1.111 477 R CA 1.368 57.435 56.100 -0.053 0.000 0.976 477 R CB -0.353 29.912 30.300 -0.057 0.000 0.870 477 R HN 0.582 nan 8.270 nan 0.000 0.445 478 I N 0.714 121.255 120.570 -0.049 0.000 2.406 478 I HA -0.196 3.974 4.170 -0.000 0.000 0.249 478 I C 1.867 177.965 176.117 -0.031 0.000 1.122 478 I CA 0.811 62.089 61.300 -0.038 0.000 1.431 478 I CB -0.046 37.930 38.000 -0.040 0.000 1.087 478 I HN -0.012 nan 8.210 nan 0.000 0.424 479 K N 1.250 121.630 120.400 -0.034 0.000 2.228 479 K HA -0.247 4.073 4.320 -0.000 0.000 0.205 479 K C 1.887 178.474 176.600 -0.022 0.000 1.045 479 K CA 1.447 57.718 56.287 -0.027 0.000 0.931 479 K CB -0.383 32.100 32.500 -0.028 0.000 0.727 479 K HN 0.372 nan 8.250 nan 0.000 0.458 480 K N 0.272 120.658 120.400 -0.023 0.000 2.209 480 K HA -0.095 4.225 4.320 -0.000 0.000 0.204 480 K C 1.857 178.448 176.600 -0.016 0.000 1.048 480 K CA 0.695 56.971 56.287 -0.019 0.000 0.940 480 K CB -0.043 32.445 32.500 -0.020 0.000 0.729 480 K HN -0.055 nan 8.250 nan 0.000 0.451 481 L N 0.494 121.707 121.223 -0.016 0.000 2.313 481 L HA -0.036 4.304 4.340 -0.000 0.000 0.214 481 L C 1.724 178.587 176.870 -0.012 0.000 1.119 481 L CA 1.259 56.091 54.840 -0.013 0.000 0.809 481 L CB -0.340 41.710 42.059 -0.014 0.000 0.933 481 L HN 0.138 nan 8.230 nan 0.000 0.449 482 I N -0.752 119.810 120.570 -0.012 0.000 2.315 482 I HA -0.321 3.849 4.170 -0.000 0.000 0.251 482 I C 2.700 178.812 176.117 -0.009 0.000 1.125 482 I CA 1.477 62.771 61.300 -0.010 0.000 1.392 482 I CB -0.415 37.579 38.000 -0.011 0.000 1.065 482 I HN 0.302 nan 8.210 nan 0.000 0.424 483 E N 1.282 121.477 120.200 -0.009 0.000 2.021 483 E HA -0.173 4.177 4.350 -0.000 0.000 0.189 483 E C 2.160 178.756 176.600 -0.007 0.000 0.980 483 E CA 1.245 57.640 56.400 -0.008 0.000 0.803 483 E CB -0.159 29.536 29.700 -0.008 0.000 0.766 483 E HN 0.471 nan 8.360 nan 0.000 0.449 484 K N -0.061 120.334 120.400 -0.008 0.000 2.044 484 K HA -0.129 4.191 4.320 -0.000 0.000 0.210 484 K C 2.313 178.909 176.600 -0.006 0.000 1.049 484 K CA 1.738 58.021 56.287 -0.007 0.000 0.927 484 K CB -0.599 31.896 32.500 -0.008 0.000 0.713 484 K HN 0.212 nan 8.250 nan 0.000 0.443 485 V N 1.655 121.565 119.914 -0.007 0.000 2.407 485 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 485 V C 2.458 178.549 176.094 -0.005 0.000 1.055 485 V CA 2.479 64.775 62.300 -0.006 0.000 1.049 485 V CB -1.022 30.797 31.823 -0.006 0.000 0.662 485 V HN 0.565 nan 8.190 nan 0.000 0.455 486 D N -1.443 118.954 120.400 -0.005 0.000 2.117 486 D HA -0.253 4.387 4.640 -0.000 0.000 0.198 486 D C 2.007 178.304 176.300 -0.004 0.000 0.982 486 D CA 1.476 55.474 54.000 -0.005 0.000 0.828 486 D CB -0.408 40.389 40.800 -0.005 0.000 0.967 486 D HN 0.586 nan 8.370 nan 0.000 0.464 487 Q N -0.018 119.780 119.800 -0.004 0.000 2.061 487 Q HA -0.129 4.211 4.340 -0.000 0.000 0.204 487 Q C 2.250 178.248 176.000 -0.003 0.000 0.984 487 Q CA 1.758 57.559 55.803 -0.004 0.000 0.846 487 Q CB -0.060 28.675 28.738 -0.004 0.000 0.902 487 Q HN 0.427 nan 8.270 nan 0.000 0.421 488 N N -0.613 118.085 118.700 -0.004 0.000 2.120 488 N HA -0.118 4.622 4.740 -0.000 0.000 0.188 488 N C 1.702 177.210 175.510 -0.003 0.000 1.024 488 N CA 1.720 54.768 53.050 -0.003 0.000 0.852 488 N CB -0.587 37.898 38.487 -0.004 0.000 1.003 488 N HN 0.189 nan 8.380 nan 0.000 0.424 489 T N 0.682 115.234 114.554 -0.003 0.000 2.746 489 T HA -0.072 4.278 4.350 -0.000 0.000 0.267 489 T C 1.932 176.631 174.700 -0.003 0.000 1.039 489 T CA 1.341 63.439 62.100 -0.003 0.000 1.142 489 T CB -0.410 68.456 68.868 -0.003 0.000 0.866 489 T HN 0.346 nan 8.240 nan 0.000 0.444 490 A N 2.107 124.926 122.820 -0.003 0.000 1.908 490 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 490 A C 2.097 179.680 177.584 -0.002 0.000 1.181 490 A CA 1.846 53.882 52.037 -0.002 0.000 0.627 490 A CB -0.647 18.351 19.000 -0.002 0.000 0.818 490 A HN 0.369 nan 8.150 nan 0.000 0.445 491 D N 0.045 120.444 120.400 -0.002 0.000 2.117 491 D HA -0.100 4.540 4.640 -0.000 0.000 0.198 491 D C 1.835 178.134 176.300 -0.002 0.000 0.982 491 D CA 1.120 55.118 54.000 -0.002 0.000 0.828 491 D CB -0.403 40.395 40.800 -0.002 0.000 0.967 491 D HN 0.542 nan 8.370 nan 0.000 0.464 492 I N 0.970 121.539 120.570 -0.002 0.000 2.226 492 I HA -0.245 3.924 4.170 -0.000 0.000 0.245 492 I C 2.238 178.354 176.117 -0.002 0.000 1.100 492 I CA 1.095 62.394 61.300 -0.002 0.000 1.374 492 I CB -0.446 37.553 38.000 -0.002 0.000 1.057 492 I HN -0.022 nan 8.210 nan 0.000 0.413 493 T N -0.174 114.379 114.554 -0.002 0.000 2.684 493 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 493 T C 1.944 176.643 174.700 -0.001 0.000 1.036 493 T CA 2.093 64.192 62.100 -0.002 0.000 1.148 493 T CB -0.428 68.439 68.868 -0.002 0.000 0.863 493 T HN 0.346 nan 8.240 nan 0.000 0.436 494 T N 2.128 116.681 114.554 -0.001 0.000 2.674 494 T HA -0.121 4.228 4.350 -0.000 0.000 0.265 494 T C 2.103 176.803 174.700 -0.001 0.000 1.039 494 T CA 1.215 63.314 62.100 -0.001 0.000 1.150 494 T CB -0.513 68.354 68.868 -0.001 0.000 0.864 494 T HN 0.267 nan 8.240 nan 0.000 0.427 495 N N 0.638 119.337 118.700 -0.001 0.000 2.137 495 N HA -0.091 4.649 4.740 -0.000 0.000 0.190 495 N C 1.967 177.476 175.510 -0.001 0.000 1.017 495 N CA 1.458 54.508 53.050 -0.001 0.000 0.859 495 N CB -0.690 37.796 38.487 -0.001 0.000 1.002 495 N HN 0.370 nan 8.380 nan 0.000 0.428 496 T N 0.961 115.515 114.554 -0.001 0.000 2.857 496 T HA -0.008 4.342 4.350 -0.000 0.000 0.266 496 T C 1.545 176.245 174.700 -0.001 0.000 1.048 496 T CA 0.641 62.740 62.100 -0.001 0.000 1.139 496 T CB -0.158 68.710 68.868 -0.001 0.000 0.874 496 T HN 0.253 nan 8.240 nan 0.000 0.455 497 N N 1.552 120.251 118.700 -0.001 0.000 2.018 497 N HA -0.091 4.648 4.740 -0.000 0.000 0.196 497 N C 2.209 177.718 175.510 -0.001 0.000 1.043 497 N CA 1.469 54.519 53.050 -0.001 0.000 0.856 497 N CB -0.725 37.761 38.487 -0.001 0.000 1.042 497 N HN 0.256 nan 8.380 nan 0.000 0.423 498 S N 1.365 117.064 115.700 -0.001 0.000 2.372 498 S HA -0.118 4.352 4.470 -0.000 0.000 0.227 498 S C 2.175 176.775 174.600 -0.001 0.000 1.044 498 S CA 0.943 59.143 58.200 -0.001 0.000 1.050 498 S CB -0.388 62.811 63.200 -0.001 0.000 0.901 498 S HN 0.279 nan 8.310 nan 0.000 0.447 499 I N 2.100 122.669 120.570 -0.001 0.000 2.127 499 I HA -0.253 3.917 4.170 -0.000 0.000 0.241 499 I C 2.121 178.238 176.117 -0.001 0.000 1.075 499 I CA 1.161 62.460 61.300 -0.001 0.000 1.334 499 I CB -0.538 37.462 38.000 -0.001 0.000 1.040 499 I HN 0.241 nan 8.210 nan 0.000 0.405 500 N N 0.416 119.116 118.700 -0.001 0.000 2.205 500 N HA -0.249 4.491 4.740 -0.000 0.000 0.186 500 N C 1.758 177.268 175.510 -0.001 0.000 1.015 500 N CA 1.184 54.234 53.050 -0.001 0.000 0.862 500 N CB -0.383 38.103 38.487 -0.001 0.000 0.986 500 N HN 0.434 nan 8.380 nan 0.000 0.429 501 Q N 0.891 120.691 119.800 -0.001 0.000 1.993 501 Q HA -0.044 4.296 4.340 -0.000 0.000 0.202 501 Q C 1.457 177.457 176.000 -0.000 0.000 0.984 501 Q CA 1.447 57.250 55.803 -0.000 0.000 0.837 501 Q CB -0.115 28.622 28.738 -0.001 0.000 0.902 501 Q HN 0.235 nan 8.270 nan 0.000 0.423 502 N N -0.434 118.265 118.700 -0.000 0.000 2.091 502 N HA -0.175 4.565 4.740 -0.000 0.000 0.193 502 N C 1.675 177.185 175.510 -0.000 0.000 1.021 502 N CA 1.983 55.033 53.050 -0.000 0.000 0.862 502 N CB -0.805 37.681 38.487 -0.000 0.000 1.018 502 N HN 0.333 nan 8.380 nan 0.000 0.429 503 T N -0.001 114.553 114.554 -0.000 0.000 2.665 503 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 503 T C 1.890 176.590 174.700 -0.000 0.000 1.035 503 T CA 1.915 64.015 62.100 -0.000 0.000 1.151 503 T CB -0.786 68.082 68.868 -0.000 0.000 0.862 503 T HN 0.336 nan 8.240 nan 0.000 0.438 504 T N 2.006 116.560 114.554 -0.000 0.000 2.720 504 T HA -0.121 4.228 4.350 -0.000 0.000 0.268 504 T C 1.627 176.327 174.700 -0.000 0.000 1.037 504 T CA 1.522 63.622 62.100 -0.000 0.000 1.144 504 T CB -0.456 68.412 68.868 -0.000 0.000 0.864 504 T HN 0.388 nan 8.240 nan 0.000 0.444 505 D N 0.754 121.153 120.400 -0.000 0.000 2.194 505 D HA 0.107 4.746 4.640 -0.000 0.000 0.204 505 D C 2.028 178.328 176.300 -0.000 0.000 0.964 505 D CA 0.368 54.368 54.000 -0.000 0.000 0.846 505 D CB -0.368 40.432 40.800 -0.000 0.000 0.962 505 D HN 0.355 nan 8.370 nan 0.000 0.490 506 I N 1.065 121.635 120.570 -0.000 0.000 2.264 506 I HA -0.277 3.893 4.170 -0.000 0.000 0.248 506 I C 2.332 178.449 176.117 -0.000 0.000 1.111 506 I CA 1.005 62.304 61.300 -0.000 0.000 1.382 506 I CB -0.270 37.730 38.000 -0.000 0.000 1.060 506 I HN -0.039 nan 8.210 nan 0.000 0.418 507 A N 0.468 123.288 122.820 -0.000 0.000 1.873 507 A HA -0.171 4.149 4.320 -0.000 0.000 0.215 507 A C 2.393 179.977 177.584 -0.000 0.000 1.186 507 A CA 2.278 54.315 52.037 -0.000 0.000 0.616 507 A CB -1.006 17.994 19.000 -0.000 0.000 0.823 507 A HN 0.351 nan 8.150 nan 0.000 0.442 508 T N 0.695 115.249 114.554 -0.000 0.000 2.788 508 T HA -0.122 4.228 4.350 -0.000 0.000 0.268 508 T C 1.837 176.537 174.700 0.000 0.000 1.044 508 T CA 1.559 63.659 62.100 -0.000 0.000 1.139 508 T CB -0.385 68.483 68.868 -0.000 0.000 0.867 508 T HN 0.478 nan 8.240 nan 0.000 0.454 509 N N 0.728 119.428 118.700 0.000 0.000 2.106 509 N HA -0.043 4.697 4.740 -0.000 0.000 0.188 509 N C 2.138 177.648 175.510 0.000 0.000 1.029 509 N CA 1.203 54.253 53.050 0.000 0.000 0.848 509 N CB -0.917 37.570 38.487 0.000 0.000 1.007 509 N HN 0.276 nan 8.380 nan 0.000 0.423 510 T N 0.150 114.705 114.554 0.000 0.000 2.665 510 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 510 T C 1.939 176.639 174.700 0.000 0.000 1.035 510 T CA 1.741 63.841 62.100 0.000 0.000 1.151 510 T CB -0.648 68.220 68.868 0.000 0.000 0.862 510 T HN 0.276 nan 8.240 nan 0.000 0.438 511 T N 1.848 116.402 114.554 0.000 0.000 2.759 511 T HA -0.118 4.232 4.350 -0.000 0.000 0.269 511 T C 1.999 176.699 174.700 0.000 0.000 1.042 511 T CA 1.164 63.264 62.100 0.000 0.000 1.140 511 T CB -0.355 68.513 68.868 0.000 0.000 0.864 511 T HN 0.303 nan 8.240 nan 0.000 0.455 512 N N 0.952 119.652 118.700 0.000 0.000 2.171 512 N HA 0.104 4.844 4.740 -0.000 0.000 0.184 512 N C 1.862 177.372 175.510 0.000 0.000 1.021 512 N CA 0.785 53.835 53.050 0.000 0.000 0.854 512 N CB -0.447 38.040 38.487 0.000 0.000 0.994 512 N HN 0.399 nan 8.380 nan 0.000 0.426 513 I N 1.328 121.898 120.570 0.000 0.000 2.264 513 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 513 I C 1.490 177.608 176.117 0.000 0.000 1.111 513 I CA 0.959 62.259 61.300 0.000 0.000 1.382 513 I CB -0.296 37.704 38.000 0.000 0.000 1.060 513 I HN 0.123 nan 8.210 nan 0.000 0.418 514 N N 0.988 119.689 118.700 0.000 0.000 2.142 514 N HA -0.128 4.612 4.740 -0.000 0.000 0.186 514 N C 1.610 177.120 175.510 0.000 0.000 1.023 514 N CA 1.210 54.260 53.050 0.000 0.000 0.852 514 N CB -0.555 37.932 38.487 0.000 0.000 0.998 514 N HN 0.369 nan 8.380 nan 0.000 0.424 515 N N 1.070 119.770 118.700 0.000 0.000 2.135 515 N HA -0.051 4.689 4.740 -0.000 0.000 0.186 515 N C 1.861 177.371 175.510 0.000 0.000 1.027 515 N CA 0.317 53.367 53.050 0.000 0.000 0.849 515 N CB -0.642 37.845 38.487 0.000 0.000 1.002 515 N HN 0.098 nan 8.380 nan 0.000 0.425 516 L N 0.958 122.182 121.223 0.000 0.000 1.990 516 L HA -0.188 4.152 4.340 -0.000 0.000 0.213 516 L C 2.458 179.329 176.870 0.001 0.000 1.072 516 L CA 1.594 56.434 54.840 0.001 0.000 0.755 516 L CB -0.983 41.077 42.059 0.001 0.000 0.889 516 L HN 0.162 nan 8.230 nan 0.000 0.432 517 S N -0.999 114.702 115.700 0.001 0.000 2.374 517 S HA -0.253 4.217 4.470 -0.000 0.000 0.227 517 S C 1.778 176.379 174.600 0.001 0.000 1.037 517 S CA 1.935 60.136 58.200 0.001 0.000 1.024 517 S CB -0.481 62.719 63.200 0.001 0.000 0.861 517 S HN 0.565 nan 8.310 nan 0.000 0.456 518 D N 0.494 120.895 120.400 0.001 0.000 2.183 518 D HA -0.008 4.631 4.640 -0.000 0.000 0.203 518 D C 2.377 178.678 176.300 0.001 0.000 0.969 518 D CA 1.380 55.381 54.000 0.001 0.000 0.842 518 D CB -0.427 40.374 40.800 0.001 0.000 0.957 518 D HN 0.626 nan 8.370 nan 0.000 0.484 519 S N -0.167 115.533 115.700 0.001 0.000 2.377 519 S HA -0.076 4.394 4.470 -0.000 0.000 0.223 519 S C 2.025 176.626 174.600 0.001 0.000 1.030 519 S CA 0.181 58.382 58.200 0.001 0.000 0.970 519 S CB -0.260 62.940 63.200 0.001 0.000 0.830 519 S HN -0.003 nan 8.310 nan 0.000 0.473 520 I N 2.560 123.130 120.570 0.001 0.000 2.118 520 I HA -0.159 4.011 4.170 -0.000 0.000 0.241 520 I C 2.824 178.942 176.117 0.002 0.000 1.070 520 I CA 1.757 63.058 61.300 0.001 0.000 1.327 520 I CB -1.330 36.671 38.000 0.001 0.000 1.034 520 I HN 0.314 nan 8.210 nan 0.000 0.405 521 T N -0.210 114.345 114.554 0.002 0.000 2.592 521 T HA -0.290 4.060 4.350 -0.000 0.000 0.267 521 T C 1.921 176.622 174.700 0.002 0.000 1.060 521 T CA 2.906 65.007 62.100 0.002 0.000 1.167 521 T CB -0.561 68.308 68.868 0.002 0.000 0.863 521 T HN 0.662 nan 8.240 nan 0.000 0.431 522 T N 0.461 115.016 114.554 0.002 0.000 2.904 522 T HA 0.061 4.411 4.350 -0.000 0.000 0.267 522 T C 1.995 176.696 174.700 0.002 0.000 1.059 522 T CA 0.464 62.565 62.100 0.002 0.000 1.137 522 T CB -0.296 68.573 68.868 0.001 0.000 0.879 522 T HN 0.117 nan 8.240 nan 0.000 0.467 523 L N 0.469 121.693 121.223 0.002 0.000 2.027 523 L HA 0.160 4.500 4.340 -0.000 0.000 0.206 523 L C 2.827 179.698 176.870 0.002 0.000 1.074 523 L CA 1.770 56.611 54.840 0.001 0.000 0.745 523 L CB -1.050 41.010 42.059 0.001 0.000 0.898 523 L HN 0.390 nan 8.230 nan 0.000 0.433 524 M N -0.912 118.689 119.600 0.002 0.000 2.159 524 M HA -0.218 4.262 4.480 -0.000 0.000 0.263 524 M C 2.426 178.728 176.300 0.003 0.000 1.063 524 M CA 1.397 56.698 55.300 0.003 0.000 1.110 524 M CB -0.453 32.149 32.600 0.003 0.000 1.374 524 M HN 0.041 nan 8.290 nan 0.000 0.411 525 K N 0.272 120.674 120.400 0.003 0.000 2.044 525 K HA -0.215 4.105 4.320 -0.000 0.000 0.210 525 K C 1.865 178.467 176.600 0.004 0.000 1.049 525 K CA 1.708 57.997 56.287 0.004 0.000 0.927 525 K CB -0.826 31.676 32.500 0.003 0.000 0.713 525 K HN 0.592 nan 8.250 nan 0.000 0.443 526 Q N -0.681 119.121 119.800 0.003 0.000 2.084 526 Q HA -0.046 4.294 4.340 -0.000 0.000 0.202 526 Q C 2.269 178.271 176.000 0.003 0.000 0.978 526 Q CA 1.804 57.608 55.803 0.003 0.000 0.844 526 Q CB -0.293 28.446 28.738 0.002 0.000 0.898 526 Q HN 0.434 nan 8.270 nan 0.000 0.426 527 I N 0.763 121.335 120.570 0.003 0.000 2.113 527 I HA -0.269 3.900 4.170 -0.000 0.000 0.238 527 I C 2.048 178.167 176.117 0.004 0.000 1.070 527 I CA 1.325 62.626 61.300 0.002 0.000 1.332 527 I CB -0.368 37.633 38.000 0.002 0.000 1.044 527 I HN 0.267 nan 8.210 nan 0.000 0.402 528 E N 0.728 120.932 120.200 0.005 0.000 2.187 528 E HA -0.282 4.068 4.350 -0.000 0.000 0.199 528 E C 1.611 178.217 176.600 0.010 0.000 1.004 528 E CA 1.665 58.070 56.400 0.008 0.000 0.813 528 E CB -0.083 29.622 29.700 0.009 0.000 0.736 528 E HN 0.489 nan 8.360 nan 0.000 0.468 529 D N 0.268 120.673 120.400 0.008 0.000 2.077 529 D HA -0.129 4.511 4.640 -0.000 0.000 0.196 529 D C 1.812 178.117 176.300 0.008 0.000 0.986 529 D CA 1.007 55.012 54.000 0.009 0.000 0.829 529 D CB -0.200 40.604 40.800 0.007 0.000 0.983 529 D HN -0.094 nan 8.370 nan 0.000 0.453 530 K N 0.536 120.939 120.400 0.005 0.000 2.113 530 K HA -0.069 4.250 4.320 -0.000 0.000 0.208 530 K C 2.021 178.621 176.600 0.000 0.000 1.047 530 K CA 0.748 57.036 56.287 0.002 0.000 0.928 530 K CB -0.380 32.120 32.500 -0.000 0.000 0.716 530 K HN 0.183 nan 8.250 nan 0.000 0.446 531 I N 0.144 120.715 120.570 0.001 0.000 2.252 531 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 531 I C 2.623 178.744 176.117 0.007 0.000 1.102 531 I CA 1.595 62.894 61.300 -0.001 0.000 1.385 531 I CB -0.725 37.275 38.000 0.001 0.000 1.064 531 I HN 0.435 nan 8.210 nan 0.000 0.414 532 E N 1.904 122.114 120.200 0.018 0.000 2.058 532 E HA -0.316 4.034 4.350 -0.000 0.000 0.194 532 E C 1.820 178.441 176.600 0.035 0.000 0.997 532 E CA 1.912 58.332 56.400 0.033 0.000 0.801 532 E CB -0.905 28.813 29.700 0.029 0.000 0.746 532 E HN 0.799 nan 8.360 nan 0.000 0.450 533 E N 0.067 120.280 120.200 0.022 0.000 2.107 533 E HA 0.025 4.375 4.350 -0.000 0.000 0.191 533 E C 2.042 178.649 176.600 0.013 0.000 0.982 533 E CA 1.070 57.483 56.400 0.021 0.000 0.809 533 E CB -0.349 29.360 29.700 0.014 0.000 0.756 533 E HN 0.552 nan 8.360 nan 0.000 0.459 534 I N 0.480 121.049 120.570 -0.003 0.000 2.208 534 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 534 I C 2.266 178.348 176.117 -0.057 0.000 1.097 534 I CA 1.206 62.492 61.300 -0.024 0.000 1.363 534 I CB -0.111 37.871 38.000 -0.030 0.000 1.051 534 I HN 0.186 nan 8.210 nan 0.000 0.413 535 L N -0.773 120.415 121.223 -0.059 0.000 2.217 535 L HA -0.160 4.180 4.340 -0.000 0.000 0.211 535 L C 2.634 179.446 176.870 -0.096 0.000 1.107 535 L CA 0.832 55.575 54.840 -0.162 0.000 0.783 535 L CB -0.356 41.658 42.059 -0.074 0.000 0.919 535 L HN 0.196 nan 8.230 nan 0.000 0.442 536 S N 0.034 115.778 115.700 0.073 0.000 2.348 536 S HA -0.235 4.235 4.470 -0.000 0.000 0.221 536 S C 2.057 176.744 174.600 0.145 0.000 1.033 536 S CA 1.591 59.892 58.200 0.168 0.000 1.010 536 S CB 0.023 63.287 63.200 0.106 0.000 0.891 536 S HN 0.195 nan 8.310 nan 0.000 0.442 537 K N 0.833 121.281 120.400 0.081 0.000 2.044 537 K HA -0.008 4.312 4.320 -0.000 0.000 0.210 537 K C 1.946 178.590 176.600 0.074 0.000 1.049 537 K CA 1.809 58.159 56.287 0.106 0.000 0.927 537 K CB -0.460 32.073 32.500 0.055 0.000 0.713 537 K HN 0.431 nan 8.250 nan 0.000 0.443 538 I N -0.345 120.198 120.570 -0.045 0.000 2.163 538 I HA -0.330 3.840 4.170 -0.000 0.000 0.243 538 I C 1.717 177.787 176.117 -0.078 0.000 1.085 538 I CA 1.354 62.580 61.300 -0.123 0.000 1.347 538 I CB -0.224 37.616 38.000 -0.266 0.000 1.044 538 I HN 0.233 nan 8.210 nan 0.000 0.408 539 Y N -0.364 119.962 120.300 0.044 0.000 2.207 539 Y HA -0.315 4.235 4.550 -0.001 0.000 0.287 539 Y C 2.713 178.653 175.900 0.066 0.000 1.156 539 Y CA 1.954 60.081 58.100 0.045 0.000 1.182 539 Y CB -1.087 37.402 38.460 0.048 0.000 0.979 539 Y HN 0.315 nan 8.280 nan 0.000 0.521 540 H N -0.322 118.840 119.070 0.153 0.000 2.428 540 H HA -0.052 4.504 4.556 -0.000 0.000 0.296 540 H C 1.932 177.291 175.328 0.051 0.000 1.062 540 H CA 1.464 57.563 56.048 0.086 0.000 1.350 540 H CB -0.427 29.374 29.762 0.064 0.000 1.403 540 H HN 0.323 nan 8.280 nan 0.000 0.533 541 I N 0.263 120.732 120.570 -0.168 0.000 2.394 541 I HA -0.180 3.990 4.170 -0.000 0.000 0.251 541 I C 2.025 178.073 176.117 -0.114 0.000 1.136 541 I CA 1.320 62.502 61.300 -0.197 0.000 1.425 541 I CB -0.154 37.786 38.000 -0.099 0.000 1.079 541 I HN 0.383 nan 8.210 nan 0.000 0.425 542 E N 0.512 120.691 120.200 -0.034 0.000 2.150 542 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 542 E C 1.781 178.380 176.600 -0.002 0.000 0.985 542 E CA 0.754 57.156 56.400 0.002 0.000 0.814 542 E CB -0.050 29.688 29.700 0.063 0.000 0.752 542 E HN 0.435 nan 8.360 nan 0.000 0.466 543 N N 0.723 119.421 118.700 -0.005 0.000 2.058 543 N HA -0.140 4.600 4.740 -0.000 0.000 0.191 543 N C 1.841 177.326 175.510 -0.041 0.000 1.037 543 N CA 1.055 54.104 53.050 -0.001 0.000 0.848 543 N CB -0.371 38.146 38.487 0.050 0.000 1.021 543 N HN 0.009 nan 8.380 nan 0.000 0.422 544 E N 0.405 120.533 120.200 -0.120 0.000 2.268 544 E HA 0.014 4.363 4.350 -0.000 0.000 0.195 544 E C 2.014 178.575 176.600 -0.065 0.000 0.995 544 E CA 0.282 56.617 56.400 -0.108 0.000 0.836 544 E CB -0.125 29.461 29.700 -0.189 0.000 0.763 544 E HN 0.456 nan 8.360 nan 0.000 0.491 545 I N -0.205 120.331 120.570 -0.056 0.000 2.585 545 I HA -0.026 4.143 4.170 -0.000 0.000 0.254 545 I C 2.725 178.831 176.117 -0.019 0.000 1.129 545 I CA 0.799 62.078 61.300 -0.034 0.000 1.455 545 I CB -0.588 37.393 38.000 -0.031 0.000 1.111 545 I HN 0.245 nan 8.210 nan 0.000 0.433 546 A N 1.542 124.355 122.820 -0.013 0.000 1.859 546 A HA -0.316 4.004 4.320 -0.000 0.000 0.217 546 A C 2.673 180.255 177.584 -0.004 0.000 1.198 546 A CA 2.926 54.961 52.037 -0.004 0.000 0.629 546 A CB -1.138 17.864 19.000 0.003 0.000 0.830 546 A HN 0.411 nan 8.150 nan 0.000 0.446 547 R N -0.320 120.176 120.500 -0.006 0.000 2.115 547 R HA 0.110 4.449 4.340 -0.000 0.000 0.230 547 R C 2.047 178.345 176.300 -0.004 0.000 1.111 547 R CA 1.533 57.631 56.100 -0.002 0.000 0.976 547 R CB -1.298 29.003 30.300 0.002 0.000 0.870 547 R HN 0.676 nan 8.270 nan 0.000 0.445 548 I N 0.351 120.915 120.570 -0.010 0.000 2.252 548 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 548 I C 2.322 178.435 176.117 -0.006 0.000 1.102 548 I CA 1.545 62.840 61.300 -0.009 0.000 1.385 548 I CB -0.163 37.829 38.000 -0.014 0.000 1.064 548 I HN 0.338 nan 8.210 nan 0.000 0.414 549 K N 0.539 120.935 120.400 -0.006 0.000 2.211 549 K HA -0.186 4.134 4.320 -0.000 0.000 0.203 549 K C 2.084 178.683 176.600 -0.002 0.000 1.050 549 K CA 0.970 57.255 56.287 -0.004 0.000 0.945 549 K CB -0.052 32.446 32.500 -0.004 0.000 0.732 549 K HN 0.199 nan 8.250 nan 0.000 0.451 550 K N 0.416 120.816 120.400 -0.001 0.000 2.228 550 K HA -0.052 4.268 4.320 -0.000 0.000 0.202 550 K C 1.627 178.227 176.600 0.000 0.000 1.051 550 K CA 0.465 56.753 56.287 0.000 0.000 0.960 550 K CB 0.251 32.752 32.500 0.001 0.000 0.743 550 K HN -0.045 nan 8.250 nan 0.000 0.458 551 L N 1.013 122.236 121.223 -0.000 0.000 2.127 551 L HA -0.028 4.312 4.340 -0.000 0.000 0.203 551 L C 1.970 178.839 176.870 -0.000 0.000 1.080 551 L CA 1.230 56.070 54.840 0.000 0.000 0.768 551 L CB -0.453 41.606 42.059 0.000 0.000 0.924 551 L HN 0.137 nan 8.230 nan 0.000 0.444 552 I N -0.007 120.563 120.570 -0.001 0.000 2.248 552 I HA -0.320 3.850 4.170 -0.000 0.000 0.248 552 I C 1.731 177.848 176.117 -0.001 0.000 1.107 552 I CA 1.316 62.615 61.300 -0.001 0.000 1.373 552 I CB -0.744 37.254 38.000 -0.002 0.000 1.055 552 I HN 0.274 nan 8.210 nan 0.000 0.418 553 K N 0.000 120.400 120.400 -0.001 0.000 2.780 553 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 553 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 553 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 553 K HN 0.000 nan 8.250 nan 0.000 0.543