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_C 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 0.001 0.000 1.063 457 I CA 0.000 61.301 61.300 0.001 0.000 1.566 457 I CB 0.000 38.001 38.000 0.001 0.000 1.214 458 E N 1.450 121.650 120.200 0.000 0.000 2.187 458 E HA -0.251 4.099 4.350 -0.000 0.000 0.199 458 E C 1.454 178.053 176.600 -0.001 0.000 1.004 458 E CA 2.508 58.908 56.400 -0.001 0.000 0.813 458 E CB -1.211 28.488 29.700 -0.002 0.000 0.736 458 E HN 0.636 nan 8.360 nan 0.000 0.468 459 D N -0.856 119.543 120.400 -0.001 0.000 2.162 459 D HA -0.033 4.607 4.640 -0.000 0.000 0.203 459 D C 2.132 178.432 176.300 0.001 0.000 0.967 459 D CA 1.077 55.077 54.000 -0.001 0.000 0.840 459 D CB -0.188 40.611 40.800 -0.002 0.000 0.972 459 D HN 0.445 nan 8.370 nan 0.000 0.482 460 K N 1.093 121.494 120.400 0.002 0.000 2.020 460 K HA -0.141 4.179 4.320 -0.000 0.000 0.212 460 K C 2.033 178.637 176.600 0.006 0.000 1.050 460 K CA 1.280 57.570 56.287 0.004 0.000 0.929 460 K CB -0.835 31.668 32.500 0.004 0.000 0.714 460 K HN 0.187 nan 8.250 nan 0.000 0.443 461 I N 0.961 121.534 120.570 0.005 0.000 2.099 461 I HA -0.294 3.876 4.170 -0.000 0.000 0.239 461 I C 2.617 178.739 176.117 0.007 0.000 1.066 461 I CA 2.177 63.482 61.300 0.007 0.000 1.324 461 I CB -1.646 36.356 38.000 0.005 0.000 1.037 461 I HN 0.535 nan 8.210 nan 0.000 0.401 462 E N 1.056 121.258 120.200 0.003 0.000 2.065 462 E HA -0.317 4.032 4.350 -0.000 0.000 0.201 462 E C 2.032 178.637 176.600 0.007 0.000 1.016 462 E CA 1.880 58.280 56.400 0.001 0.000 0.818 462 E CB -1.016 28.682 29.700 -0.004 0.000 0.749 462 E HN 0.674 nan 8.360 nan 0.000 0.453 463 E N -0.001 120.203 120.200 0.007 0.000 2.033 463 E HA -0.202 4.148 4.350 -0.000 0.000 0.199 463 E C 2.354 178.967 176.600 0.021 0.000 1.011 463 E CA 1.611 58.017 56.400 0.010 0.000 0.815 463 E CB -0.326 29.378 29.700 0.006 0.000 0.755 463 E HN 0.604 nan 8.360 nan 0.000 0.451 464 I N 0.729 121.311 120.570 0.021 0.000 2.185 464 I HA -0.348 3.821 4.170 -0.000 0.000 0.246 464 I C 2.618 178.760 176.117 0.041 0.000 1.088 464 I CA 1.180 62.497 61.300 0.029 0.000 1.347 464 I CB -0.237 37.776 38.000 0.022 0.000 1.041 464 I HN 0.228 nan 8.210 nan 0.000 0.415 465 L N -0.512 120.733 121.223 0.036 0.000 2.083 465 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 465 L C 2.621 179.539 176.870 0.080 0.000 1.083 465 L CA 1.194 56.063 54.840 0.048 0.000 0.752 465 L CB -0.538 41.536 42.059 0.025 0.000 0.899 465 L HN 0.109 nan 8.230 nan 0.000 0.433 466 S N -0.403 115.337 115.700 0.067 0.000 2.348 466 S HA -0.184 4.285 4.470 -0.000 0.000 0.221 466 S C 1.971 176.658 174.600 0.144 0.000 1.033 466 S CA 1.231 59.491 58.200 0.100 0.000 1.010 466 S CB -0.114 63.119 63.200 0.054 0.000 0.891 466 S HN 0.315 nan 8.310 nan 0.000 0.442 467 K N 0.688 121.146 120.400 0.097 0.000 2.089 467 K HA -0.108 4.211 4.320 -0.000 0.000 0.210 467 K C 1.949 178.637 176.600 0.147 0.000 1.048 467 K CA 1.362 57.716 56.287 0.113 0.000 0.926 467 K CB -0.360 32.182 32.500 0.070 0.000 0.714 467 K HN 0.363 nan 8.250 nan 0.000 0.448 468 I N -0.220 120.424 120.570 0.122 0.000 2.252 468 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 468 I C 2.329 178.530 176.117 0.140 0.000 1.102 468 I CA 1.152 62.517 61.300 0.109 0.000 1.385 468 I CB -0.216 37.837 38.000 0.089 0.000 1.064 468 I HN 0.184 nan 8.210 nan 0.000 0.414 469 Y N 0.949 121.281 120.300 0.055 0.000 2.242 469 Y HA -0.317 4.233 4.550 0.000 0.000 0.291 469 Y C 2.704 178.643 175.900 0.066 0.000 1.137 469 Y CA 2.066 60.195 58.100 0.048 0.000 1.181 469 Y CB -0.501 37.986 38.460 0.045 0.000 0.989 469 Y HN 0.237 nan 8.280 nan 0.000 0.527 470 H N -0.032 119.047 119.070 0.014 0.000 2.319 470 H HA -0.182 4.374 4.556 -0.000 0.000 0.299 470 H C 2.104 177.365 175.328 -0.112 0.000 1.092 470 H CA 2.660 58.665 56.048 -0.071 0.000 1.302 470 H CB -0.570 29.204 29.762 0.019 0.000 1.373 470 H HN 0.410 nan 8.280 nan 0.000 0.497 471 I N 1.049 121.549 120.570 -0.117 0.000 2.127 471 I HA -0.292 3.878 4.170 -0.000 0.000 0.241 471 I C 2.561 178.562 176.117 -0.193 0.000 1.075 471 I CA 2.002 63.198 61.300 -0.173 0.000 1.334 471 I CB -0.532 37.446 38.000 -0.036 0.000 1.040 471 I HN 0.601 nan 8.210 nan 0.000 0.405 472 E N 0.848 120.953 120.200 -0.158 0.000 2.204 472 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 472 E C 1.533 178.004 176.600 -0.215 0.000 0.990 472 E CA 1.196 57.505 56.400 -0.151 0.000 0.821 472 E CB -0.424 29.219 29.700 -0.096 0.000 0.750 472 E HN 0.524 nan 8.360 nan 0.000 0.477 473 N N 1.342 119.843 118.700 -0.331 0.000 2.142 473 N HA -0.133 4.607 4.740 -0.000 0.000 0.186 473 N C 1.607 176.971 175.510 -0.243 0.000 1.023 473 N CA 1.244 54.106 53.050 -0.313 0.000 0.852 473 N CB -0.279 37.979 38.487 -0.382 0.000 0.998 473 N HN 0.294 nan 8.380 nan 0.000 0.424 474 E N 0.960 120.980 120.200 -0.300 0.000 2.048 474 E HA -0.125 4.224 4.350 -0.000 0.000 0.202 474 E C 1.933 178.446 176.600 -0.145 0.000 1.021 474 E CA 1.215 57.479 56.400 -0.228 0.000 0.825 474 E CB -0.164 29.389 29.700 -0.245 0.000 0.756 474 E HN 0.290 nan 8.360 nan 0.000 0.454 475 I N 0.269 120.760 120.570 -0.132 0.000 2.493 475 I HA -0.254 3.916 4.170 -0.000 0.000 0.254 475 I C 2.310 178.380 176.117 -0.078 0.000 1.160 475 I CA 0.696 61.943 61.300 -0.089 0.000 1.445 475 I CB -0.463 37.493 38.000 -0.073 0.000 1.086 475 I HN 0.178 nan 8.210 nan 0.000 0.433 476 A N 1.516 124.280 122.820 -0.093 0.000 1.865 476 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 476 A C 2.501 180.047 177.584 -0.064 0.000 1.191 476 A CA 2.067 54.058 52.037 -0.076 0.000 0.623 476 A CB -0.717 18.228 19.000 -0.091 0.000 0.826 476 A HN 0.424 nan 8.150 nan 0.000 0.444 477 R N -0.360 120.095 120.500 -0.076 0.000 2.092 477 R HA -0.040 4.299 4.340 -0.000 0.000 0.231 477 R C 1.850 178.121 176.300 -0.049 0.000 1.119 477 R CA 1.829 57.893 56.100 -0.061 0.000 0.970 477 R CB -0.376 29.882 30.300 -0.070 0.000 0.864 477 R HN 0.517 nan 8.270 nan 0.000 0.440 478 I N 1.035 121.574 120.570 -0.053 0.000 2.500 478 I HA -0.142 4.028 4.170 -0.000 0.000 0.252 478 I C 1.882 177.980 176.117 -0.033 0.000 1.142 478 I CA 0.904 62.180 61.300 -0.041 0.000 1.451 478 I CB -0.009 37.965 38.000 -0.043 0.000 1.093 478 I HN 0.101 nan 8.210 nan 0.000 0.430 479 K N 0.903 121.283 120.400 -0.034 0.000 2.442 479 K HA -0.217 4.103 4.320 -0.000 0.000 0.198 479 K C 1.915 178.502 176.600 -0.023 0.000 1.044 479 K CA 0.675 56.946 56.287 -0.027 0.000 0.948 479 K CB -0.179 32.305 32.500 -0.027 0.000 0.762 479 K HN 0.300 nan 8.250 nan 0.000 0.472 480 K N 1.075 121.461 120.400 -0.025 0.000 2.103 480 K HA -0.167 4.152 4.320 -0.000 0.000 0.207 480 K C 1.644 178.235 176.600 -0.016 0.000 1.048 480 K CA 1.043 57.318 56.287 -0.020 0.000 0.930 480 K CB 0.066 32.553 32.500 -0.022 0.000 0.716 480 K HN -0.025 nan 8.250 nan 0.000 0.444 481 L N 1.011 122.224 121.223 -0.017 0.000 2.291 481 L HA -0.036 4.303 4.340 -0.000 0.000 0.214 481 L C 1.906 178.769 176.870 -0.012 0.000 1.120 481 L CA 1.099 55.930 54.840 -0.014 0.000 0.799 481 L CB -0.339 41.711 42.059 -0.015 0.000 0.925 481 L HN 0.187 nan 8.230 nan 0.000 0.446 482 I N -0.571 119.991 120.570 -0.013 0.000 2.208 482 I HA -0.319 3.851 4.170 -0.000 0.000 0.245 482 I C 2.507 178.618 176.117 -0.009 0.000 1.097 482 I CA 1.501 62.794 61.300 -0.011 0.000 1.363 482 I CB -0.258 37.735 38.000 -0.011 0.000 1.051 482 I HN 0.358 nan 8.210 nan 0.000 0.413 483 E N 0.571 120.766 120.200 -0.009 0.000 2.216 483 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 483 E C 2.322 178.918 176.600 -0.007 0.000 0.988 483 E CA 0.725 57.120 56.400 -0.008 0.000 0.834 483 E CB 0.227 29.922 29.700 -0.008 0.000 0.772 483 E HN 0.174 nan 8.360 nan 0.000 0.479 484 K N -0.402 119.993 120.400 -0.008 0.000 2.116 484 K HA 0.008 4.328 4.320 -0.000 0.000 0.203 484 K C 1.937 178.533 176.600 -0.006 0.000 1.052 484 K CA 0.898 57.181 56.287 -0.007 0.000 0.952 484 K CB -0.372 32.124 32.500 -0.008 0.000 0.729 484 K HN 0.115 nan 8.250 nan 0.000 0.446 485 V N 1.694 121.603 119.914 -0.007 0.000 2.427 485 V HA -0.135 3.985 4.120 -0.000 0.000 0.248 485 V C 1.584 177.675 176.094 -0.006 0.000 1.051 485 V CA 2.249 64.545 62.300 -0.006 0.000 1.048 485 V CB -0.432 31.387 31.823 -0.007 0.000 0.666 485 V HN 0.477 nan 8.190 nan 0.000 0.456 486 D N -1.403 118.994 120.400 -0.006 0.000 2.339 486 D HA 0.007 4.646 4.640 -0.000 0.000 0.217 486 D C 1.948 178.245 176.300 -0.004 0.000 1.050 486 D CA 0.235 54.232 54.000 -0.005 0.000 0.856 486 D CB 0.369 41.166 40.800 -0.005 0.000 0.922 486 D HN 0.391 nan 8.370 nan 0.000 0.518 487 Q N 0.335 120.133 119.800 -0.004 0.000 2.302 487 Q HA 0.043 4.382 4.340 -0.000 0.000 0.202 487 Q C 1.328 177.326 176.000 -0.004 0.000 0.936 487 Q CA 1.085 56.886 55.803 -0.004 0.000 0.886 487 Q CB 0.073 28.808 28.738 -0.004 0.000 0.986 487 Q HN -0.037 nan 8.270 nan 0.000 0.487 488 N N -0.692 118.005 118.700 -0.004 0.000 2.142 488 N HA -0.078 4.662 4.740 -0.000 0.000 0.186 488 N C 1.421 176.929 175.510 -0.003 0.000 1.023 488 N CA 1.818 54.865 53.050 -0.004 0.000 0.852 488 N CB -0.551 37.934 38.487 -0.004 0.000 0.998 488 N HN 0.245 nan 8.380 nan 0.000 0.424 489 T N 0.857 115.409 114.554 -0.003 0.000 2.746 489 T HA -0.082 4.267 4.350 -0.000 0.000 0.267 489 T C 1.947 176.645 174.700 -0.003 0.000 1.039 489 T CA 1.357 63.455 62.100 -0.003 0.000 1.142 489 T CB -0.437 68.429 68.868 -0.003 0.000 0.866 489 T HN 0.327 nan 8.240 nan 0.000 0.444 490 A N 2.206 125.024 122.820 -0.003 0.000 1.892 490 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 490 A C 2.101 179.684 177.584 -0.002 0.000 1.188 490 A CA 2.024 54.060 52.037 -0.003 0.000 0.631 490 A CB -0.731 18.268 19.000 -0.003 0.000 0.822 490 A HN 0.382 nan 8.150 nan 0.000 0.447 491 D N -0.203 120.196 120.400 -0.002 0.000 2.144 491 D HA -0.071 4.569 4.640 -0.000 0.000 0.200 491 D C 1.847 178.146 176.300 -0.002 0.000 0.978 491 D CA 1.016 55.014 54.000 -0.002 0.000 0.833 491 D CB -0.346 40.452 40.800 -0.002 0.000 0.961 491 D HN 0.557 nan 8.370 nan 0.000 0.470 492 I N 0.909 121.478 120.570 -0.002 0.000 2.252 492 I HA -0.227 3.942 4.170 -0.000 0.000 0.245 492 I C 2.226 178.342 176.117 -0.002 0.000 1.102 492 I CA 1.049 62.348 61.300 -0.002 0.000 1.385 492 I CB -0.436 37.562 38.000 -0.002 0.000 1.064 492 I HN -0.034 nan 8.210 nan 0.000 0.414 493 T N -0.010 114.543 114.554 -0.002 0.000 2.684 493 T HA -0.195 4.154 4.350 -0.000 0.000 0.267 493 T C 1.924 176.623 174.700 -0.002 0.000 1.036 493 T CA 2.100 64.199 62.100 -0.002 0.000 1.148 493 T CB -0.490 68.377 68.868 -0.002 0.000 0.863 493 T HN 0.347 nan 8.240 nan 0.000 0.436 494 T N 2.375 116.928 114.554 -0.002 0.000 2.622 494 T HA -0.152 4.198 4.350 -0.000 0.000 0.266 494 T C 2.089 176.788 174.700 -0.001 0.000 1.047 494 T CA 1.396 63.495 62.100 -0.001 0.000 1.159 494 T CB -0.587 68.281 68.868 -0.002 0.000 0.863 494 T HN 0.277 nan 8.240 nan 0.000 0.422 495 N N 0.585 119.284 118.700 -0.001 0.000 2.132 495 N HA -0.094 4.646 4.740 -0.000 0.000 0.191 495 N C 1.964 177.473 175.510 -0.001 0.000 1.015 495 N CA 1.430 54.479 53.050 -0.001 0.000 0.864 495 N CB -0.715 37.771 38.487 -0.001 0.000 1.006 495 N HN 0.389 nan 8.380 nan 0.000 0.430 496 T N 1.004 115.557 114.554 -0.001 0.000 2.857 496 T HA -0.003 4.347 4.350 -0.000 0.000 0.266 496 T C 1.541 176.240 174.700 -0.001 0.000 1.048 496 T CA 0.595 62.694 62.100 -0.001 0.000 1.139 496 T CB -0.133 68.734 68.868 -0.001 0.000 0.874 496 T HN 0.252 nan 8.240 nan 0.000 0.455 497 N N 1.653 120.352 118.700 -0.001 0.000 2.007 497 N HA -0.092 4.648 4.740 -0.000 0.000 0.197 497 N C 2.179 177.688 175.510 -0.001 0.000 1.050 497 N CA 1.514 54.564 53.050 -0.001 0.000 0.856 497 N CB -0.758 37.729 38.487 -0.001 0.000 1.050 497 N HN 0.254 nan 8.380 nan 0.000 0.423 498 S N 1.187 116.887 115.700 -0.001 0.000 2.387 498 S HA -0.084 4.386 4.470 -0.000 0.000 0.230 498 S C 2.154 176.754 174.600 -0.001 0.000 1.035 498 S CA 0.759 58.959 58.200 -0.001 0.000 1.014 498 S CB -0.307 62.893 63.200 -0.001 0.000 0.836 498 S HN 0.270 nan 8.310 nan 0.000 0.466 499 I N 2.187 122.757 120.570 -0.001 0.000 2.099 499 I HA -0.243 3.927 4.170 -0.000 0.000 0.239 499 I C 2.115 178.232 176.117 -0.001 0.000 1.066 499 I CA 1.121 62.420 61.300 -0.001 0.000 1.324 499 I CB -0.528 37.471 38.000 -0.001 0.000 1.037 499 I HN 0.224 nan 8.210 nan 0.000 0.401 500 N N 0.585 119.285 118.700 -0.001 0.000 2.192 500 N HA -0.214 4.526 4.740 -0.000 0.000 0.188 500 N C 1.785 177.294 175.510 -0.001 0.000 1.013 500 N CA 1.194 54.243 53.050 -0.001 0.000 0.863 500 N CB -0.361 38.125 38.487 -0.001 0.000 0.990 500 N HN 0.491 nan 8.380 nan 0.000 0.430 501 Q N 0.510 120.310 119.800 -0.001 0.000 1.990 501 Q HA -0.036 4.303 4.340 -0.000 0.000 0.200 501 Q C 1.479 177.478 176.000 -0.001 0.000 0.980 501 Q CA 1.013 56.816 55.803 -0.001 0.000 0.832 501 Q CB -0.266 28.472 28.738 -0.001 0.000 0.897 501 Q HN 0.375 nan 8.270 nan 0.000 0.427 502 N N 0.222 118.921 118.700 -0.001 0.000 2.094 502 N HA -0.140 4.600 4.740 -0.000 0.000 0.191 502 N C 1.791 177.301 175.510 -0.001 0.000 1.023 502 N CA 1.892 54.941 53.050 -0.001 0.000 0.857 502 N CB -0.719 37.768 38.487 -0.001 0.000 1.013 502 N HN 0.218 nan 8.380 nan 0.000 0.426 503 T N -0.138 114.415 114.554 -0.001 0.000 2.720 503 T HA -0.110 4.240 4.350 -0.000 0.000 0.268 503 T C 1.875 176.575 174.700 -0.001 0.000 1.037 503 T CA 1.755 63.855 62.100 -0.001 0.000 1.144 503 T CB -0.654 68.214 68.868 -0.001 0.000 0.864 503 T HN 0.322 nan 8.240 nan 0.000 0.444 504 T N 1.933 116.486 114.554 -0.001 0.000 2.821 504 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 504 T C 1.614 176.314 174.700 -0.000 0.000 1.046 504 T CA 1.355 63.454 62.100 -0.000 0.000 1.139 504 T CB -0.405 68.463 68.868 -0.000 0.000 0.871 504 T HN 0.377 nan 8.240 nan 0.000 0.454 505 D N 0.896 121.296 120.400 -0.000 0.000 2.194 505 D HA 0.091 4.731 4.640 -0.000 0.000 0.204 505 D C 2.010 178.310 176.300 -0.000 0.000 0.964 505 D CA 0.408 54.408 54.000 -0.000 0.000 0.846 505 D CB -0.376 40.424 40.800 -0.000 0.000 0.962 505 D HN 0.359 nan 8.370 nan 0.000 0.490 506 I N 1.137 121.707 120.570 -0.000 0.000 2.264 506 I HA -0.291 3.879 4.170 -0.000 0.000 0.248 506 I C 2.377 178.494 176.117 -0.000 0.000 1.111 506 I CA 1.096 62.395 61.300 -0.000 0.000 1.382 506 I CB -0.318 37.681 38.000 -0.000 0.000 1.060 506 I HN -0.041 nan 8.210 nan 0.000 0.418 507 A N 0.502 123.322 122.820 -0.000 0.000 1.902 507 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 507 A C 2.400 179.984 177.584 -0.000 0.000 1.181 507 A CA 2.424 54.461 52.037 -0.000 0.000 0.623 507 A CB -1.045 17.955 19.000 -0.000 0.000 0.818 507 A HN 0.383 nan 8.150 nan 0.000 0.443 508 T N 0.584 115.138 114.554 -0.000 0.000 2.821 508 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 508 T C 1.817 176.516 174.700 -0.000 0.000 1.046 508 T CA 1.487 63.587 62.100 -0.000 0.000 1.139 508 T CB -0.382 68.486 68.868 -0.000 0.000 0.871 508 T HN 0.485 nan 8.240 nan 0.000 0.454 509 N N 0.783 119.483 118.700 -0.000 0.000 2.142 509 N HA -0.044 4.696 4.740 -0.000 0.000 0.186 509 N C 2.109 177.619 175.510 -0.000 0.000 1.023 509 N CA 1.162 54.212 53.050 -0.000 0.000 0.852 509 N CB -0.851 37.636 38.487 -0.000 0.000 0.998 509 N HN 0.277 nan 8.380 nan 0.000 0.424 510 T N 0.046 114.600 114.554 -0.000 0.000 2.684 510 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 510 T C 1.940 176.640 174.700 -0.000 0.000 1.036 510 T CA 1.614 63.714 62.100 -0.000 0.000 1.148 510 T CB -0.608 68.260 68.868 -0.000 0.000 0.863 510 T HN 0.264 nan 8.240 nan 0.000 0.436 511 T N 1.896 116.450 114.554 -0.000 0.000 2.759 511 T HA -0.129 4.221 4.350 -0.000 0.000 0.269 511 T C 1.974 176.674 174.700 -0.000 0.000 1.042 511 T CA 1.236 63.336 62.100 -0.000 0.000 1.140 511 T CB -0.359 68.509 68.868 -0.000 0.000 0.864 511 T HN 0.293 nan 8.240 nan 0.000 0.455 512 N N 0.724 119.424 118.700 -0.000 0.000 2.250 512 N HA 0.133 4.873 4.740 -0.000 0.000 0.181 512 N C 1.845 177.355 175.510 -0.000 0.000 1.017 512 N CA 0.677 53.727 53.050 -0.000 0.000 0.866 512 N CB -0.359 38.128 38.487 -0.000 0.000 0.985 512 N HN 0.399 nan 8.380 nan 0.000 0.429 513 I N 1.370 121.940 120.570 -0.000 0.000 2.179 513 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 513 I C 1.402 177.519 176.117 -0.000 0.000 1.088 513 I CA 0.973 62.273 61.300 -0.000 0.000 1.357 513 I CB -0.312 37.688 38.000 -0.000 0.000 1.051 513 I HN 0.123 nan 8.210 nan 0.000 0.409 514 N N 1.172 119.872 118.700 -0.000 0.000 2.166 514 N HA -0.157 4.582 4.740 -0.000 0.000 0.186 514 N C 1.527 177.037 175.510 -0.000 0.000 1.019 514 N CA 1.234 54.284 53.050 -0.000 0.000 0.856 514 N CB -0.720 37.767 38.487 -0.000 0.000 0.993 514 N HN 0.395 nan 8.380 nan 0.000 0.426 515 N N 1.121 119.821 118.700 -0.000 0.000 2.080 515 N HA -0.059 4.680 4.740 -0.000 0.000 0.189 515 N C 1.878 177.388 175.510 0.000 0.000 1.036 515 N CA 0.357 53.407 53.050 -0.000 0.000 0.846 515 N CB -0.747 37.740 38.487 -0.000 0.000 1.015 515 N HN 0.101 nan 8.380 nan 0.000 0.423 516 L N 1.030 122.253 121.223 0.000 0.000 2.013 516 L HA -0.217 4.122 4.340 -0.000 0.000 0.212 516 L C 2.482 179.352 176.870 0.000 0.000 1.073 516 L CA 1.656 56.496 54.840 0.000 0.000 0.753 516 L CB -0.945 41.114 42.059 0.000 0.000 0.890 516 L HN 0.184 nan 8.230 nan 0.000 0.432 517 S N -1.065 114.635 115.700 0.000 0.000 2.359 517 S HA -0.238 4.231 4.470 -0.000 0.000 0.224 517 S C 1.771 176.371 174.600 -0.000 0.000 1.035 517 S CA 1.851 60.051 58.200 -0.000 0.000 1.018 517 S CB -0.459 62.741 63.200 -0.000 0.000 0.876 517 S HN 0.562 nan 8.310 nan 0.000 0.448 518 D N 0.616 121.016 120.400 -0.000 0.000 2.183 518 D HA -0.014 4.626 4.640 -0.000 0.000 0.203 518 D C 2.386 178.686 176.300 -0.000 0.000 0.969 518 D CA 1.385 55.385 54.000 -0.000 0.000 0.842 518 D CB -0.428 40.372 40.800 -0.000 0.000 0.957 518 D HN 0.626 nan 8.370 nan 0.000 0.484 519 S N -0.131 115.569 115.700 0.000 0.000 2.377 519 S HA -0.082 4.388 4.470 -0.000 0.000 0.223 519 S C 2.030 176.630 174.600 0.000 0.000 1.030 519 S CA 0.226 58.426 58.200 0.000 0.000 0.970 519 S CB -0.318 62.882 63.200 0.000 0.000 0.830 519 S HN 0.011 nan 8.310 nan 0.000 0.473 520 I N 2.518 123.088 120.570 0.000 0.000 2.163 520 I HA -0.146 4.024 4.170 -0.000 0.000 0.243 520 I C 2.811 178.928 176.117 0.000 0.000 1.085 520 I CA 1.639 62.940 61.300 0.000 0.000 1.347 520 I CB -1.271 36.729 38.000 0.000 0.000 1.044 520 I HN 0.319 nan 8.210 nan 0.000 0.408 521 T N -0.194 114.360 114.554 0.000 0.000 2.565 521 T HA -0.289 4.061 4.350 -0.000 0.000 0.265 521 T C 1.937 176.637 174.700 -0.000 0.000 1.082 521 T CA 2.907 65.007 62.100 -0.000 0.000 1.173 521 T CB -0.541 68.326 68.868 -0.000 0.000 0.864 521 T HN 0.651 nan 8.240 nan 0.000 0.425 522 T N 0.532 115.086 114.554 0.000 0.000 2.904 522 T HA 0.066 4.416 4.350 -0.000 0.000 0.267 522 T C 2.018 176.718 174.700 0.000 0.000 1.059 522 T CA 0.450 62.550 62.100 0.000 0.000 1.137 522 T CB -0.343 68.525 68.868 0.000 0.000 0.879 522 T HN 0.111 nan 8.240 nan 0.000 0.467 523 L N 0.553 121.777 121.223 0.001 0.000 2.027 523 L HA 0.100 4.440 4.340 -0.000 0.000 0.206 523 L C 2.833 179.703 176.870 0.001 0.000 1.074 523 L CA 1.855 56.695 54.840 0.001 0.000 0.745 523 L CB -1.071 40.988 42.059 0.001 0.000 0.898 523 L HN 0.396 nan 8.230 nan 0.000 0.433 524 M N -0.580 119.021 119.600 0.001 0.000 2.117 524 M HA -0.244 4.236 4.480 -0.000 0.000 0.262 524 M C 2.175 178.476 176.300 0.001 0.000 1.065 524 M CA 1.506 56.807 55.300 0.001 0.000 1.114 524 M CB -0.465 32.136 32.600 0.001 0.000 1.361 524 M HN 0.065 nan 8.290 nan 0.000 0.408 525 K N 1.196 121.596 120.400 0.000 0.000 2.052 525 K HA -0.243 4.077 4.320 -0.000 0.000 0.215 525 K C 1.699 178.299 176.600 0.000 0.000 1.053 525 K CA 2.108 58.395 56.287 -0.000 0.000 0.934 525 K CB -0.462 32.038 32.500 -0.001 0.000 0.717 525 K HN 0.439 nan 8.250 nan 0.000 0.450 526 Q N -0.356 119.444 119.800 0.001 0.000 2.119 526 Q HA -0.007 4.332 4.340 -0.000 0.000 0.201 526 Q C 2.292 178.293 176.000 0.002 0.000 0.972 526 Q CA 1.518 57.322 55.803 0.001 0.000 0.847 526 Q CB -0.097 28.642 28.738 0.001 0.000 0.903 526 Q HN 0.357 nan 8.270 nan 0.000 0.433 527 I N 0.943 121.514 120.570 0.002 0.000 2.163 527 I HA -0.268 3.902 4.170 -0.000 0.000 0.240 527 I C 1.972 178.091 176.117 0.003 0.000 1.081 527 I CA 1.325 62.627 61.300 0.003 0.000 1.353 527 I CB -0.282 37.720 38.000 0.003 0.000 1.054 527 I HN 0.265 nan 8.210 nan 0.000 0.407 528 E N 0.724 120.925 120.200 0.002 0.000 2.187 528 E HA -0.275 4.075 4.350 -0.000 0.000 0.199 528 E C 1.623 178.224 176.600 0.002 0.000 1.004 528 E CA 1.485 57.886 56.400 0.002 0.000 0.813 528 E CB -0.084 29.616 29.700 0.001 0.000 0.736 528 E HN 0.495 nan 8.360 nan 0.000 0.468 529 D N 0.279 120.680 120.400 0.002 0.000 2.084 529 D HA -0.123 4.517 4.640 -0.000 0.000 0.196 529 D C 1.865 178.167 176.300 0.003 0.000 0.985 529 D CA 1.001 55.002 54.000 0.001 0.000 0.826 529 D CB -0.121 40.679 40.800 0.001 0.000 0.978 529 D HN -0.034 nan 8.370 nan 0.000 0.456 530 K N 0.710 121.113 120.400 0.005 0.000 2.063 530 K HA -0.031 4.288 4.320 -0.000 0.000 0.208 530 K C 2.154 178.759 176.600 0.010 0.000 1.048 530 K CA 0.620 56.911 56.287 0.007 0.000 0.928 530 K CB -0.252 32.253 32.500 0.007 0.000 0.713 530 K HN 0.097 nan 8.250 nan 0.000 0.442 531 I N 0.634 121.210 120.570 0.009 0.000 2.361 531 I HA -0.265 3.905 4.170 -0.000 0.000 0.251 531 I C 2.596 178.720 176.117 0.011 0.000 1.133 531 I CA 1.666 62.972 61.300 0.011 0.000 1.413 531 I CB -0.724 37.281 38.000 0.009 0.000 1.073 531 I HN 0.448 nan 8.210 nan 0.000 0.424 532 E N 1.227 121.431 120.200 0.007 0.000 2.160 532 E HA -0.269 4.081 4.350 -0.000 0.000 0.195 532 E C 1.881 178.485 176.600 0.007 0.000 0.991 532 E CA 1.773 58.175 56.400 0.003 0.000 0.810 532 E CB -0.601 29.098 29.700 -0.002 0.000 0.742 532 E HN 0.691 nan 8.360 nan 0.000 0.466 533 E N -0.704 119.503 120.200 0.011 0.000 2.099 533 E HA 0.201 4.551 4.350 -0.000 0.000 0.191 533 E C 2.229 178.846 176.600 0.029 0.000 0.962 533 E CA 0.386 56.796 56.400 0.016 0.000 0.826 533 E CB 0.022 29.729 29.700 0.012 0.000 0.788 533 E HN 0.484 nan 8.360 nan 0.000 0.461 534 I N 1.248 121.834 120.570 0.027 0.000 2.236 534 I HA -0.322 3.847 4.170 -0.000 0.000 0.249 534 I C 2.109 178.254 176.117 0.046 0.000 1.102 534 I CA 1.204 62.525 61.300 0.035 0.000 1.365 534 I CB -0.061 37.955 38.000 0.026 0.000 1.051 534 I HN 0.145 nan 8.210 nan 0.000 0.420 535 L N -0.840 120.408 121.223 0.042 0.000 2.217 535 L HA -0.157 4.183 4.340 -0.000 0.000 0.211 535 L C 2.599 179.520 176.870 0.084 0.000 1.107 535 L CA 0.816 55.689 54.840 0.055 0.000 0.783 535 L CB -0.335 41.746 42.059 0.035 0.000 0.919 535 L HN 0.206 nan 8.230 nan 0.000 0.442 536 S N 0.123 115.865 115.700 0.071 0.000 2.338 536 S HA -0.200 4.270 4.470 -0.000 0.000 0.218 536 S C 2.005 176.707 174.600 0.171 0.000 1.032 536 S CA 1.350 59.607 58.200 0.096 0.000 0.999 536 S CB 0.030 63.258 63.200 0.047 0.000 0.905 536 S HN 0.253 nan 8.310 nan 0.000 0.439 537 K N 0.542 121.020 120.400 0.130 0.000 2.077 537 K HA -0.140 4.180 4.320 -0.000 0.000 0.213 537 K C 1.996 178.687 176.600 0.152 0.000 1.051 537 K CA 2.095 58.474 56.287 0.153 0.000 0.929 537 K CB -0.416 32.141 32.500 0.096 0.000 0.715 537 K HN 0.433 nan 8.250 nan 0.000 0.451 538 I N -0.306 120.334 120.570 0.117 0.000 2.226 538 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 538 I C 2.240 178.420 176.117 0.105 0.000 1.100 538 I CA 1.123 62.474 61.300 0.085 0.000 1.374 538 I CB -0.235 37.808 38.000 0.072 0.000 1.057 538 I HN 0.213 nan 8.210 nan 0.000 0.413 539 Y N 1.272 121.600 120.300 0.047 0.000 2.081 539 Y HA -0.410 4.139 4.550 -0.000 0.000 0.280 539 Y C 2.796 178.734 175.900 0.064 0.000 1.163 539 Y CA 2.459 60.589 58.100 0.049 0.000 1.135 539 Y CB -0.661 37.833 38.460 0.057 0.000 0.970 539 Y HN 0.268 nan 8.280 nan 0.000 0.498 540 H N -0.150 118.972 119.070 0.087 0.000 2.457 540 H HA -0.089 4.466 4.556 -0.001 0.000 0.294 540 H C 1.937 177.225 175.328 -0.066 0.000 1.064 540 H CA 2.001 58.050 56.048 0.001 0.000 1.330 540 H CB -0.485 29.341 29.762 0.107 0.000 1.395 540 H HN 0.500 nan 8.280 nan 0.000 0.541 541 I N 0.494 120.918 120.570 -0.245 0.000 2.315 541 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 541 I C 1.966 177.950 176.117 -0.222 0.000 1.117 541 I CA 1.334 62.479 61.300 -0.258 0.000 1.404 541 I CB -0.163 37.766 38.000 -0.119 0.000 1.071 541 I HN 0.421 nan 8.210 nan 0.000 0.419 542 E N 0.503 120.579 120.200 -0.206 0.000 2.204 542 E HA -0.176 4.173 4.350 -0.000 0.000 0.194 542 E C 1.605 178.060 176.600 -0.241 0.000 0.989 542 E CA 0.757 57.040 56.400 -0.196 0.000 0.824 542 E CB -0.290 29.304 29.700 -0.176 0.000 0.756 542 E HN 0.481 nan 8.360 nan 0.000 0.477 543 N N 1.518 120.018 118.700 -0.333 0.000 2.084 543 N HA -0.160 4.580 4.740 -0.000 0.000 0.190 543 N C 1.623 177.024 175.510 -0.182 0.000 1.030 543 N CA 1.212 54.100 53.050 -0.271 0.000 0.849 543 N CB -0.120 38.226 38.487 -0.235 0.000 1.012 543 N HN 0.254 nan 8.380 nan 0.000 0.423 544 E N 0.006 120.074 120.200 -0.221 0.000 2.216 544 E HA 0.092 4.442 4.350 -0.000 0.000 0.192 544 E C 1.928 178.456 176.600 -0.121 0.000 0.988 544 E CA 0.248 56.550 56.400 -0.163 0.000 0.834 544 E CB 0.117 29.692 29.700 -0.207 0.000 0.772 544 E HN 0.326 nan 8.360 nan 0.000 0.479 545 I N 0.670 121.164 120.570 -0.127 0.000 2.353 545 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 545 I C 2.402 178.475 176.117 -0.074 0.000 1.119 545 I CA 0.702 61.948 61.300 -0.089 0.000 1.417 545 I CB -0.410 37.540 38.000 -0.083 0.000 1.078 545 I HN 0.128 nan 8.210 nan 0.000 0.421 546 A N 0.986 123.755 122.820 -0.085 0.000 1.859 546 A HA -0.305 4.014 4.320 -0.000 0.000 0.217 546 A C 2.584 180.137 177.584 -0.052 0.000 1.198 546 A CA 2.567 54.564 52.037 -0.066 0.000 0.629 546 A CB -0.958 17.997 19.000 -0.076 0.000 0.830 546 A HN 0.334 nan 8.150 nan 0.000 0.446 547 R N -0.327 120.140 120.500 -0.056 0.000 2.120 547 R HA 0.001 4.340 4.340 -0.000 0.000 0.234 547 R C 2.014 178.293 176.300 -0.034 0.000 1.123 547 R CA 1.520 57.596 56.100 -0.039 0.000 0.975 547 R CB -1.175 29.102 30.300 -0.037 0.000 0.866 547 R HN 0.687 nan 8.270 nan 0.000 0.446 548 I N 0.332 120.878 120.570 -0.041 0.000 2.252 548 I HA -0.171 3.999 4.170 -0.000 0.000 0.245 548 I C 2.579 178.679 176.117 -0.028 0.000 1.102 548 I CA 1.807 63.087 61.300 -0.034 0.000 1.385 548 I CB -0.286 37.691 38.000 -0.038 0.000 1.064 548 I HN 0.306 nan 8.210 nan 0.000 0.414 549 K N 0.593 120.975 120.400 -0.031 0.000 2.211 549 K HA -0.208 4.111 4.320 -0.000 0.000 0.203 549 K C 2.089 178.676 176.600 -0.020 0.000 1.050 549 K CA 1.063 57.334 56.287 -0.025 0.000 0.945 549 K CB -0.072 32.411 32.500 -0.027 0.000 0.732 549 K HN 0.181 nan 8.250 nan 0.000 0.451 550 K N 0.523 120.910 120.400 -0.021 0.000 2.228 550 K HA -0.058 4.262 4.320 -0.000 0.000 0.202 550 K C 1.636 178.228 176.600 -0.013 0.000 1.051 550 K CA 0.459 56.736 56.287 -0.016 0.000 0.960 550 K CB 0.243 32.733 32.500 -0.016 0.000 0.743 550 K HN -0.071 nan 8.250 nan 0.000 0.458 551 L N 1.124 122.338 121.223 -0.014 0.000 2.095 551 L HA -0.021 4.319 4.340 -0.000 0.000 0.204 551 L C 1.954 178.818 176.870 -0.011 0.000 1.080 551 L CA 1.244 56.077 54.840 -0.012 0.000 0.759 551 L CB -0.398 41.654 42.059 -0.012 0.000 0.914 551 L HN 0.180 nan 8.230 nan 0.000 0.439 552 I N -0.128 120.435 120.570 -0.012 0.000 2.194 552 I HA -0.281 3.889 4.170 -0.000 0.000 0.246 552 I C 1.504 177.616 176.117 -0.009 0.000 1.093 552 I CA 0.830 62.124 61.300 -0.011 0.000 1.355 552 I CB -0.427 37.566 38.000 -0.012 0.000 1.046 552 I HN 0.304 nan 8.210 nan 0.000 0.413 553 K N 0.000 120.394 120.400 -0.010 0.000 2.780 553 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 553 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 553 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 553 K HN 0.000 nan 8.250 nan 0.000 0.543