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 2wps_1_C DATA FIRST_RESID 456 DATA SEQUENCE QIEDKIEEIL SKIYHIENEI ARIKKLIEKV DQNTADITTN TNSINQNTTD DATA SEQUENCE IATNTTNINN LSDSITTLMK QIEDKIEEIL SKIYHIENEI ARIKKLIK 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 456 Q HA 0.000 nan 4.340 nan 0.000 0.214 456 Q C 0.000 176.001 176.000 0.001 0.000 1.003 456 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 456 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 457 I N 1.901 122.471 120.570 0.001 0.000 2.113 457 I HA -0.338 3.832 4.170 -0.001 0.000 0.242 457 I C 1.613 177.731 176.117 0.002 0.000 1.064 457 I CA 2.082 63.383 61.300 0.002 0.000 1.320 457 I CB 0.008 38.009 38.000 0.002 0.000 1.028 457 I HN 0.234 nan 8.210 nan 0.000 0.406 458 E N 0.583 120.783 120.200 0.001 0.000 2.160 458 E HA -0.233 4.117 4.350 -0.001 0.000 0.195 458 E C 1.710 178.310 176.600 -0.000 0.000 0.991 458 E CA 1.316 57.716 56.400 -0.000 0.000 0.810 458 E CB -0.169 29.531 29.700 -0.002 0.000 0.742 458 E HN 0.458 nan 8.360 nan 0.000 0.466 459 D N 0.190 120.590 120.400 0.000 0.000 2.097 459 D HA -0.087 4.553 4.640 -0.001 0.000 0.197 459 D C 1.592 177.893 176.300 0.002 0.000 0.984 459 D CA 0.949 54.949 54.000 0.000 0.000 0.826 459 D CB -0.090 40.710 40.800 -0.000 0.000 0.973 459 D HN 0.066 nan 8.370 nan 0.000 0.460 460 K N 0.180 120.582 120.400 0.003 0.000 2.113 460 K HA -0.094 4.226 4.320 -0.001 0.000 0.208 460 K C 2.150 178.755 176.600 0.008 0.000 1.047 460 K CA 0.743 57.033 56.287 0.006 0.000 0.928 460 K CB -0.013 32.490 32.500 0.005 0.000 0.716 460 K HN 0.206 nan 8.250 nan 0.000 0.446 461 I N 0.276 120.850 120.570 0.006 0.000 2.286 461 I HA -0.202 3.968 4.170 -0.001 0.000 0.245 461 I C 2.328 178.450 176.117 0.008 0.000 1.104 461 I CA 1.002 62.307 61.300 0.007 0.000 1.397 461 I CB -0.180 37.823 38.000 0.005 0.000 1.072 461 I HN 0.148 nan 8.210 nan 0.000 0.417 462 E N 1.309 121.512 120.200 0.004 0.000 2.110 462 E HA -0.265 4.084 4.350 -0.001 0.000 0.193 462 E C 2.029 178.634 176.600 0.009 0.000 0.988 462 E CA 1.334 57.736 56.400 0.002 0.000 0.804 462 E CB -0.120 29.578 29.700 -0.003 0.000 0.745 462 E HN 0.340 nan 8.360 nan 0.000 0.458 463 E N -0.002 120.204 120.200 0.010 0.000 2.051 463 E HA -0.194 4.156 4.350 -0.001 0.000 0.192 463 E C 2.157 178.772 176.600 0.026 0.000 0.991 463 E CA 1.380 57.788 56.400 0.015 0.000 0.799 463 E CB -0.192 29.515 29.700 0.011 0.000 0.748 463 E HN 0.364 nan 8.360 nan 0.000 0.449 464 I N 0.956 121.541 120.570 0.025 0.000 2.226 464 I HA -0.307 3.862 4.170 -0.001 0.000 0.245 464 I C 2.529 178.674 176.117 0.046 0.000 1.100 464 I CA 0.867 62.187 61.300 0.033 0.000 1.374 464 I CB -0.190 37.825 38.000 0.025 0.000 1.057 464 I HN 0.167 nan 8.210 nan 0.000 0.413 465 L N -0.144 121.102 121.223 0.039 0.000 2.131 465 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 465 L C 2.607 179.528 176.870 0.084 0.000 1.092 465 L CA 1.164 56.033 54.840 0.048 0.000 0.759 465 L CB -0.508 41.564 42.059 0.021 0.000 0.903 465 L HN 0.217 nan 8.230 nan 0.000 0.435 466 S N -0.572 115.175 115.700 0.078 0.000 2.357 466 S HA -0.107 4.363 4.470 -0.001 0.000 0.221 466 S C 1.914 176.618 174.600 0.174 0.000 1.031 466 S CA 0.783 59.058 58.200 0.125 0.000 0.982 466 S CB -0.093 63.150 63.200 0.071 0.000 0.853 466 S HN 0.313 nan 8.310 nan 0.000 0.458 467 K N 1.190 121.661 120.400 0.118 0.000 2.063 467 K HA -0.033 4.287 4.320 -0.001 0.000 0.208 467 K C 2.011 178.698 176.600 0.145 0.000 1.048 467 K CA 1.114 57.479 56.287 0.130 0.000 0.928 467 K CB -0.582 31.968 32.500 0.083 0.000 0.713 467 K HN 0.372 nan 8.250 nan 0.000 0.442 468 I N 0.122 120.765 120.570 0.121 0.000 2.315 468 I HA -0.292 3.877 4.170 -0.001 0.000 0.248 468 I C 2.452 178.651 176.117 0.137 0.000 1.117 468 I CA 1.004 62.366 61.300 0.102 0.000 1.404 468 I CB -0.233 37.817 38.000 0.083 0.000 1.071 468 I HN 0.100 nan 8.210 nan 0.000 0.419 469 Y N 0.843 121.175 120.300 0.054 0.000 2.163 469 Y HA -0.340 4.210 4.550 -0.000 0.000 0.288 469 Y C 2.717 178.664 175.900 0.079 0.000 1.136 469 Y CA 2.129 60.260 58.100 0.053 0.000 1.147 469 Y CB -0.663 37.828 38.460 0.051 0.000 0.987 469 Y HN 0.214 nan 8.280 nan 0.000 0.509 470 H N 0.025 119.061 119.070 -0.057 0.000 2.319 470 H HA -0.189 4.366 4.556 -0.001 0.000 0.299 470 H C 2.128 177.380 175.328 -0.127 0.000 1.092 470 H CA 2.623 58.585 56.048 -0.142 0.000 1.302 470 H CB -0.592 29.156 29.762 -0.023 0.000 1.373 470 H HN 0.448 nan 8.280 nan 0.000 0.497 471 I N 0.298 120.800 120.570 -0.113 0.000 2.163 471 I HA -0.261 3.909 4.170 -0.001 0.000 0.243 471 I C 2.382 178.403 176.117 -0.159 0.000 1.085 471 I CA 1.766 62.975 61.300 -0.152 0.000 1.347 471 I CB -0.294 37.680 38.000 -0.042 0.000 1.044 471 I HN 0.411 nan 8.210 nan 0.000 0.408 472 E N 0.605 120.736 120.200 -0.115 0.000 2.085 472 E HA -0.242 4.107 4.350 -0.001 0.000 0.194 472 E C 1.913 178.418 176.600 -0.160 0.000 0.994 472 E CA 1.374 57.710 56.400 -0.106 0.000 0.801 472 E CB -0.141 29.526 29.700 -0.054 0.000 0.743 472 E HN 0.445 nan 8.360 nan 0.000 0.453 473 N N 0.812 119.357 118.700 -0.258 0.000 2.166 473 N HA -0.154 4.586 4.740 -0.001 0.000 0.186 473 N C 1.536 176.916 175.510 -0.218 0.000 1.019 473 N CA 0.999 53.895 53.050 -0.258 0.000 0.856 473 N CB -0.116 38.160 38.487 -0.351 0.000 0.993 473 N HN 0.293 nan 8.380 nan 0.000 0.426 474 E N 0.455 120.485 120.200 -0.283 0.000 2.072 474 E HA -0.057 4.293 4.350 -0.001 0.000 0.191 474 E C 1.983 178.497 176.600 -0.144 0.000 0.985 474 E CA 0.545 56.805 56.400 -0.234 0.000 0.801 474 E CB -0.051 29.463 29.700 -0.310 0.000 0.750 474 E HN 0.336 nan 8.360 nan 0.000 0.452 475 I N 0.995 121.489 120.570 -0.128 0.000 2.315 475 I HA -0.244 3.925 4.170 -0.001 0.000 0.248 475 I C 2.472 178.548 176.117 -0.069 0.000 1.117 475 I CA 0.758 62.008 61.300 -0.083 0.000 1.404 475 I CB -0.175 37.785 38.000 -0.067 0.000 1.071 475 I HN 0.082 nan 8.210 nan 0.000 0.419 476 A N 0.545 123.319 122.820 -0.076 0.000 1.930 476 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 476 A C 2.362 179.915 177.584 -0.052 0.000 1.175 476 A CA 1.327 53.329 52.037 -0.058 0.000 0.627 476 A CB -0.484 18.480 19.000 -0.060 0.000 0.815 476 A HN 0.276 nan 8.150 nan 0.000 0.443 477 R N -0.569 119.892 120.500 -0.064 0.000 2.070 477 R HA -0.058 4.281 4.340 -0.001 0.000 0.233 477 R C 1.978 178.253 176.300 -0.043 0.000 1.137 477 R CA 1.797 57.866 56.100 -0.052 0.000 0.945 477 R CB -0.462 29.803 30.300 -0.058 0.000 0.845 477 R HN 0.570 nan 8.270 nan 0.000 0.430 478 I N 0.779 121.320 120.570 -0.049 0.000 2.335 478 I HA -0.287 3.882 4.170 -0.001 0.000 0.251 478 I C 2.384 178.482 176.117 -0.031 0.000 1.129 478 I CA 1.175 62.451 61.300 -0.039 0.000 1.402 478 I CB -0.193 37.781 38.000 -0.043 0.000 1.069 478 I HN 0.164 nan 8.210 nan 0.000 0.424 479 K N 0.957 121.338 120.400 -0.032 0.000 2.280 479 K HA -0.152 4.168 4.320 -0.001 0.000 0.202 479 K C 1.827 178.415 176.600 -0.020 0.000 1.047 479 K CA 0.841 57.113 56.287 -0.024 0.000 0.942 479 K CB 0.187 32.672 32.500 -0.025 0.000 0.739 479 K HN 0.101 nan 8.250 nan 0.000 0.457 480 K N 0.412 120.799 120.400 -0.021 0.000 2.362 480 K HA -0.089 4.230 4.320 -0.001 0.000 0.200 480 K C 1.704 178.295 176.600 -0.015 0.000 1.046 480 K CA 0.513 56.790 56.287 -0.017 0.000 0.952 480 K CB -0.003 32.487 32.500 -0.018 0.000 0.753 480 K HN 0.120 nan 8.250 nan 0.000 0.466 481 L N 0.899 122.112 121.223 -0.016 0.000 2.156 481 L HA -0.039 4.301 4.340 -0.001 0.000 0.208 481 L C 2.086 178.949 176.870 -0.011 0.000 1.095 481 L CA 1.087 55.919 54.840 -0.013 0.000 0.770 481 L CB -0.667 41.383 42.059 -0.015 0.000 0.914 481 L HN 0.056 nan 8.230 nan 0.000 0.439 482 I N -0.602 119.961 120.570 -0.012 0.000 2.113 482 I HA -0.368 3.802 4.170 -0.001 0.000 0.242 482 I C 2.408 178.520 176.117 -0.008 0.000 1.064 482 I CA 1.583 62.877 61.300 -0.010 0.000 1.320 482 I CB -0.327 37.667 38.000 -0.010 0.000 1.028 482 I HN 0.340 nan 8.210 nan 0.000 0.406 483 E N 0.492 120.687 120.200 -0.008 0.000 2.150 483 E HA -0.194 4.156 4.350 -0.001 0.000 0.193 483 E C 2.197 178.793 176.600 -0.007 0.000 0.985 483 E CA 0.854 57.250 56.400 -0.007 0.000 0.814 483 E CB 0.055 29.751 29.700 -0.007 0.000 0.752 483 E HN 0.447 nan 8.360 nan 0.000 0.466 484 K N 0.348 120.744 120.400 -0.007 0.000 2.026 484 K HA -0.113 4.206 4.320 -0.001 0.000 0.208 484 K C 2.195 178.791 176.600 -0.006 0.000 1.048 484 K CA 1.076 57.359 56.287 -0.007 0.000 0.929 484 K CB -0.095 32.401 32.500 -0.008 0.000 0.713 484 K HN -0.022 nan 8.250 nan 0.000 0.439 485 V N 2.197 122.107 119.914 -0.007 0.000 2.295 485 V HA -0.248 3.871 4.120 -0.001 0.000 0.246 485 V C 1.578 177.669 176.094 -0.005 0.000 1.049 485 V CA 1.963 64.259 62.300 -0.006 0.000 1.024 485 V CB -0.443 31.376 31.823 -0.007 0.000 0.648 485 V HN 0.284 nan 8.190 nan 0.000 0.447 486 D N -0.619 119.778 120.400 -0.005 0.000 2.144 486 D HA -0.188 4.452 4.640 -0.001 0.000 0.199 486 D C 2.161 178.458 176.300 -0.004 0.000 0.984 486 D CA 1.263 55.260 54.000 -0.005 0.000 0.834 486 D CB -0.232 40.565 40.800 -0.005 0.000 0.955 486 D HN 0.424 nan 8.370 nan 0.000 0.465 487 Q N 0.782 120.580 119.800 -0.004 0.000 2.079 487 Q HA -0.089 4.251 4.340 -0.001 0.000 0.200 487 Q C 1.632 177.630 176.000 -0.004 0.000 0.974 487 Q CA 1.289 57.090 55.803 -0.004 0.000 0.840 487 Q CB -0.291 28.444 28.738 -0.004 0.000 0.898 487 Q HN 0.089 nan 8.270 nan 0.000 0.430 488 N N -0.733 117.965 118.700 -0.004 0.000 2.104 488 N HA -0.116 4.623 4.740 -0.001 0.000 0.190 488 N C 1.587 177.095 175.510 -0.003 0.000 1.024 488 N CA 1.852 54.900 53.050 -0.004 0.000 0.853 488 N CB -0.639 37.845 38.487 -0.004 0.000 1.008 488 N HN 0.300 nan 8.380 nan 0.000 0.424 489 T N 0.824 115.376 114.554 -0.003 0.000 2.788 489 T HA -0.065 4.285 4.350 -0.001 0.000 0.268 489 T C 1.899 176.597 174.700 -0.003 0.000 1.044 489 T CA 1.341 63.440 62.100 -0.003 0.000 1.139 489 T CB -0.299 68.567 68.868 -0.003 0.000 0.867 489 T HN 0.353 nan 8.240 nan 0.000 0.454 490 A N 1.799 124.617 122.820 -0.003 0.000 1.898 490 A HA -0.123 4.197 4.320 -0.001 0.000 0.216 490 A C 2.063 179.646 177.584 -0.002 0.000 1.181 490 A CA 1.689 53.725 52.037 -0.002 0.000 0.620 490 A CB -0.537 18.461 19.000 -0.003 0.000 0.819 490 A HN 0.344 nan 8.150 nan 0.000 0.442 491 D N -0.124 120.275 120.400 -0.002 0.000 2.183 491 D HA -0.050 4.589 4.640 -0.001 0.000 0.203 491 D C 1.748 178.047 176.300 -0.002 0.000 0.969 491 D CA 0.787 54.785 54.000 -0.002 0.000 0.842 491 D CB -0.299 40.500 40.800 -0.002 0.000 0.957 491 D HN 0.517 nan 8.370 nan 0.000 0.484 492 I N 0.740 121.309 120.570 -0.002 0.000 2.252 492 I HA -0.237 3.933 4.170 -0.001 0.000 0.245 492 I C 2.197 178.313 176.117 -0.002 0.000 1.102 492 I CA 1.029 62.327 61.300 -0.002 0.000 1.385 492 I CB -0.268 37.731 38.000 -0.002 0.000 1.064 492 I HN -0.027 nan 8.210 nan 0.000 0.414 493 T N -0.044 114.509 114.554 -0.002 0.000 2.652 493 T HA -0.193 4.156 4.350 -0.001 0.000 0.267 493 T C 1.915 176.614 174.700 -0.002 0.000 1.039 493 T CA 2.144 64.243 62.100 -0.002 0.000 1.153 493 T CB -0.464 68.403 68.868 -0.002 0.000 0.863 493 T HN 0.354 nan 8.240 nan 0.000 0.428 494 T N 2.511 117.064 114.554 -0.002 0.000 2.699 494 T HA -0.150 4.199 4.350 -0.001 0.000 0.268 494 T C 2.051 176.750 174.700 -0.001 0.000 1.036 494 T CA 1.242 63.341 62.100 -0.002 0.000 1.147 494 T CB -0.453 68.414 68.868 -0.002 0.000 0.862 494 T HN 0.281 nan 8.240 nan 0.000 0.446 495 N N 0.617 119.316 118.700 -0.002 0.000 2.084 495 N HA -0.064 4.675 4.740 -0.001 0.000 0.190 495 N C 2.126 177.635 175.510 -0.001 0.000 1.030 495 N CA 1.341 54.390 53.050 -0.001 0.000 0.849 495 N CB -0.852 37.635 38.487 -0.002 0.000 1.012 495 N HN 0.329 nan 8.380 nan 0.000 0.423 496 T N 1.700 116.254 114.554 -0.001 0.000 2.746 496 T HA -0.065 4.285 4.350 -0.001 0.000 0.267 496 T C 1.533 176.232 174.700 -0.001 0.000 1.039 496 T CA 0.949 63.048 62.100 -0.001 0.000 1.142 496 T CB -0.212 68.655 68.868 -0.001 0.000 0.866 496 T HN 0.258 nan 8.240 nan 0.000 0.444 497 N N 1.222 119.921 118.700 -0.001 0.000 2.104 497 N HA -0.059 4.681 4.740 -0.001 0.000 0.190 497 N C 2.169 177.679 175.510 -0.001 0.000 1.024 497 N CA 1.301 54.350 53.050 -0.001 0.000 0.853 497 N CB -0.532 37.955 38.487 -0.001 0.000 1.008 497 N HN 0.327 nan 8.380 nan 0.000 0.424 498 S N 1.188 116.887 115.700 -0.001 0.000 2.368 498 S HA 0.017 4.487 4.470 -0.001 0.000 0.224 498 S C 2.152 176.752 174.600 -0.001 0.000 1.029 498 S CA 0.558 58.758 58.200 -0.001 0.000 0.988 498 S CB -0.223 62.976 63.200 -0.001 0.000 0.838 498 S HN 0.272 nan 8.310 nan 0.000 0.462 499 I N 2.395 122.965 120.570 -0.001 0.000 2.208 499 I HA -0.238 3.931 4.170 -0.001 0.000 0.245 499 I C 2.113 178.229 176.117 -0.001 0.000 1.097 499 I CA 1.022 62.321 61.300 -0.001 0.000 1.363 499 I CB -0.523 37.476 38.000 -0.001 0.000 1.051 499 I HN 0.243 nan 8.210 nan 0.000 0.413 500 N N 0.507 119.206 118.700 -0.001 0.000 2.120 500 N HA -0.240 4.499 4.740 -0.001 0.000 0.188 500 N C 1.811 177.320 175.510 -0.001 0.000 1.024 500 N CA 1.180 54.230 53.050 -0.001 0.000 0.852 500 N CB -0.393 38.093 38.487 -0.001 0.000 1.003 500 N HN 0.436 nan 8.380 nan 0.000 0.424 501 Q N 0.589 120.389 119.800 -0.001 0.000 2.084 501 Q HA -0.039 4.301 4.340 -0.001 0.000 0.202 501 Q C 1.348 177.347 176.000 -0.001 0.000 0.978 501 Q CA 1.229 57.032 55.803 -0.001 0.000 0.844 501 Q CB 0.045 28.782 28.738 -0.001 0.000 0.898 501 Q HN 0.240 nan 8.270 nan 0.000 0.426 502 N N -0.626 118.074 118.700 -0.001 0.000 2.166 502 N HA -0.109 4.630 4.740 -0.001 0.000 0.186 502 N C 1.601 177.111 175.510 -0.001 0.000 1.019 502 N CA 1.789 54.839 53.050 -0.001 0.000 0.856 502 N CB -0.481 38.005 38.487 -0.001 0.000 0.993 502 N HN 0.255 nan 8.380 nan 0.000 0.426 503 T N 0.108 114.662 114.554 -0.001 0.000 2.746 503 T HA -0.088 4.261 4.350 -0.001 0.000 0.267 503 T C 1.875 176.574 174.700 -0.001 0.000 1.039 503 T CA 1.611 63.710 62.100 -0.001 0.000 1.142 503 T CB -0.570 68.297 68.868 -0.001 0.000 0.866 503 T HN 0.292 nan 8.240 nan 0.000 0.444 504 T N 2.104 116.657 114.554 -0.001 0.000 2.684 504 T HA -0.128 4.221 4.350 -0.001 0.000 0.267 504 T C 1.678 176.378 174.700 -0.001 0.000 1.036 504 T CA 1.425 63.525 62.100 -0.001 0.000 1.148 504 T CB -0.480 68.387 68.868 -0.001 0.000 0.863 504 T HN 0.346 nan 8.240 nan 0.000 0.436 505 D N 0.790 121.189 120.400 -0.001 0.000 2.178 505 D HA 0.037 4.677 4.640 -0.001 0.000 0.202 505 D C 2.001 178.301 176.300 -0.001 0.000 0.974 505 D CA 0.563 54.562 54.000 -0.001 0.000 0.841 505 D CB -0.360 40.439 40.800 -0.001 0.000 0.953 505 D HN 0.378 nan 8.370 nan 0.000 0.478 506 I N 0.929 121.499 120.570 -0.001 0.000 2.394 506 I HA -0.224 3.946 4.170 -0.001 0.000 0.251 506 I C 2.381 178.497 176.117 -0.001 0.000 1.136 506 I CA 0.817 62.116 61.300 -0.001 0.000 1.425 506 I CB -0.132 37.867 38.000 -0.001 0.000 1.079 506 I HN -0.068 nan 8.210 nan 0.000 0.425 507 A N 0.456 123.275 122.820 -0.001 0.000 1.873 507 A HA -0.185 4.135 4.320 -0.001 0.000 0.215 507 A C 2.395 179.979 177.584 -0.001 0.000 1.186 507 A CA 2.330 54.366 52.037 -0.001 0.000 0.616 507 A CB -1.104 17.896 19.000 -0.001 0.000 0.823 507 A HN 0.344 nan 8.150 nan 0.000 0.442 508 T N 0.910 115.464 114.554 -0.001 0.000 2.665 508 T HA -0.177 4.172 4.350 -0.001 0.000 0.268 508 T C 1.866 176.566 174.700 -0.001 0.000 1.035 508 T CA 1.725 63.825 62.100 -0.001 0.000 1.151 508 T CB -0.481 68.387 68.868 -0.001 0.000 0.862 508 T HN 0.493 nan 8.240 nan 0.000 0.438 509 N N 0.676 119.376 118.700 -0.001 0.000 2.120 509 N HA -0.070 4.669 4.740 -0.001 0.000 0.188 509 N C 2.117 177.627 175.510 -0.001 0.000 1.024 509 N CA 1.448 54.498 53.050 -0.001 0.000 0.852 509 N CB -0.892 37.595 38.487 -0.001 0.000 1.003 509 N HN 0.383 nan 8.380 nan 0.000 0.424 510 T N -0.022 114.532 114.554 -0.001 0.000 2.684 510 T HA -0.123 4.227 4.350 -0.001 0.000 0.267 510 T C 1.951 176.651 174.700 -0.001 0.000 1.036 510 T CA 1.684 63.783 62.100 -0.001 0.000 1.148 510 T CB -0.679 68.189 68.868 -0.001 0.000 0.863 510 T HN 0.271 nan 8.240 nan 0.000 0.436 511 T N 2.431 116.985 114.554 -0.001 0.000 2.652 511 T HA -0.122 4.227 4.350 -0.001 0.000 0.267 511 T C 2.088 176.787 174.700 -0.001 0.000 1.039 511 T CA 1.211 63.311 62.100 -0.001 0.000 1.153 511 T CB -0.448 68.419 68.868 -0.001 0.000 0.863 511 T HN 0.310 nan 8.240 nan 0.000 0.428 512 N N 0.961 119.661 118.700 -0.001 0.000 2.223 512 N HA 0.025 4.764 4.740 -0.001 0.000 0.185 512 N C 1.863 177.373 175.510 -0.001 0.000 1.016 512 N CA 0.776 53.825 53.050 -0.001 0.000 0.863 512 N CB -0.434 38.053 38.487 -0.001 0.000 0.983 512 N HN 0.400 nan 8.380 nan 0.000 0.429 513 I N 0.996 121.565 120.570 -0.001 0.000 2.179 513 I HA -0.279 3.891 4.170 -0.001 0.000 0.242 513 I C 2.114 178.230 176.117 -0.001 0.000 1.088 513 I CA 1.060 62.360 61.300 -0.001 0.000 1.357 513 I CB -0.278 37.721 38.000 -0.001 0.000 1.051 513 I HN 0.112 nan 8.210 nan 0.000 0.409 514 N N 1.074 119.773 118.700 -0.001 0.000 2.149 514 N HA -0.203 4.536 4.740 -0.001 0.000 0.188 514 N C 1.465 176.974 175.510 -0.001 0.000 1.019 514 N CA 1.834 54.884 53.050 -0.001 0.000 0.857 514 N CB -0.206 38.280 38.487 -0.001 0.000 0.997 514 N HN 0.360 nan 8.380 nan 0.000 0.426 515 N N -0.751 117.949 118.700 -0.001 0.000 2.142 515 N HA -0.085 4.654 4.740 -0.001 0.000 0.186 515 N C 1.381 176.890 175.510 -0.001 0.000 1.023 515 N CA 0.713 53.762 53.050 -0.001 0.000 0.852 515 N CB -0.073 38.414 38.487 -0.001 0.000 0.998 515 N HN 0.112 nan 8.380 nan 0.000 0.424 516 L N 0.796 122.019 121.223 -0.001 0.000 2.012 516 L HA -0.182 4.157 4.340 -0.001 0.000 0.210 516 L C 2.559 179.429 176.870 -0.001 0.000 1.073 516 L CA 1.313 56.152 54.840 -0.001 0.000 0.748 516 L CB -0.709 41.349 42.059 -0.001 0.000 0.891 516 L HN 0.107 nan 8.230 nan 0.000 0.431 517 S N -0.708 114.992 115.700 -0.001 0.000 2.365 517 S HA -0.249 4.221 4.470 -0.001 0.000 0.225 517 S C 1.760 176.360 174.600 -0.001 0.000 1.039 517 S CA 1.862 60.062 58.200 -0.001 0.000 1.033 517 S CB -0.320 62.879 63.200 -0.001 0.000 0.887 517 S HN 0.477 nan 8.310 nan 0.000 0.447 518 D N 0.538 120.938 120.400 -0.001 0.000 2.097 518 D HA -0.065 4.574 4.640 -0.001 0.000 0.195 518 D C 2.269 178.569 176.300 -0.001 0.000 0.989 518 D CA 1.377 55.376 54.000 -0.001 0.000 0.827 518 D CB -0.919 39.881 40.800 -0.001 0.000 0.966 518 D HN 0.457 nan 8.370 nan 0.000 0.456 519 S N 0.126 115.826 115.700 -0.001 0.000 2.359 519 S HA -0.176 4.293 4.470 -0.001 0.000 0.223 519 S C 2.175 176.775 174.600 -0.001 0.000 1.039 519 S CA 0.992 59.192 58.200 -0.001 0.000 1.042 519 S CB -0.451 62.748 63.200 -0.001 0.000 0.915 519 S HN 0.211 nan 8.310 nan 0.000 0.439 520 I N 0.990 121.560 120.570 -0.001 0.000 2.194 520 I HA -0.188 3.981 4.170 -0.001 0.000 0.246 520 I C 2.692 178.809 176.117 -0.001 0.000 1.093 520 I CA 1.669 62.969 61.300 -0.001 0.000 1.355 520 I CB -0.742 37.257 38.000 -0.001 0.000 1.046 520 I HN 0.348 nan 8.210 nan 0.000 0.413 521 T N -0.079 114.475 114.554 -0.001 0.000 2.746 521 T HA -0.156 4.193 4.350 -0.001 0.000 0.267 521 T C 1.901 176.600 174.700 -0.001 0.000 1.039 521 T CA 2.024 64.124 62.100 -0.001 0.000 1.142 521 T CB -0.256 68.612 68.868 -0.001 0.000 0.866 521 T HN 0.409 nan 8.240 nan 0.000 0.444 522 T N 2.598 117.151 114.554 -0.001 0.000 2.674 522 T HA -0.066 4.283 4.350 -0.001 0.000 0.265 522 T C 1.907 176.606 174.700 -0.001 0.000 1.039 522 T CA 1.118 63.218 62.100 -0.001 0.000 1.150 522 T CB -0.610 68.258 68.868 -0.001 0.000 0.864 522 T HN 0.165 nan 8.240 nan 0.000 0.427 523 L N 0.904 122.127 121.223 -0.001 0.000 2.013 523 L HA -0.113 4.226 4.340 -0.001 0.000 0.212 523 L C 2.428 179.297 176.870 -0.001 0.000 1.073 523 L CA 1.861 56.701 54.840 -0.001 0.000 0.753 523 L CB -0.624 41.435 42.059 -0.000 0.000 0.890 523 L HN 0.256 nan 8.230 nan 0.000 0.432 524 M N -0.394 119.205 119.600 -0.001 0.000 2.082 524 M HA -0.279 4.200 4.480 -0.001 0.000 0.258 524 M C 2.303 178.602 176.300 -0.001 0.000 1.069 524 M CA 2.538 57.837 55.300 -0.001 0.000 1.102 524 M CB -0.575 32.024 32.600 -0.002 0.000 1.336 524 M HN 0.425 nan 8.290 nan 0.000 0.404 525 K N 0.369 120.768 120.400 -0.001 0.000 2.025 525 K HA -0.232 4.088 4.320 -0.001 0.000 0.207 525 K C 1.882 178.482 176.600 -0.001 0.000 1.049 525 K CA 1.687 57.973 56.287 -0.002 0.000 0.933 525 K CB -0.529 31.970 32.500 -0.002 0.000 0.714 525 K HN 0.361 nan 8.250 nan 0.000 0.438 526 Q N 0.651 120.451 119.800 -0.001 0.000 2.112 526 Q HA -0.150 4.190 4.340 -0.001 0.000 0.206 526 Q C 2.168 178.168 176.000 -0.000 0.000 0.987 526 Q CA 2.209 58.011 55.803 -0.000 0.000 0.858 526 Q CB -0.086 28.652 28.738 -0.000 0.000 0.905 526 Q HN 0.483 nan 8.270 nan 0.000 0.420 527 I N 0.042 120.611 120.570 -0.000 0.000 2.235 527 I HA -0.205 3.965 4.170 -0.001 0.000 0.241 527 I C 2.168 178.286 176.117 0.000 0.000 1.085 527 I CA 0.646 61.946 61.300 0.000 0.000 1.378 527 I CB -0.312 37.688 38.000 0.000 0.000 1.076 527 I HN 0.142 nan 8.210 nan 0.000 0.415 528 E N 1.060 121.260 120.200 -0.001 0.000 2.147 528 E HA -0.269 4.080 4.350 -0.001 0.000 0.199 528 E C 1.677 178.276 176.600 -0.001 0.000 1.005 528 E CA 1.537 57.936 56.400 -0.002 0.000 0.810 528 E CB -0.423 29.275 29.700 -0.003 0.000 0.736 528 E HN 0.484 nan 8.360 nan 0.000 0.460 529 D N -0.003 120.396 120.400 -0.001 0.000 2.123 529 D HA -0.092 4.548 4.640 -0.001 0.000 0.200 529 D C 1.938 178.239 176.300 0.001 0.000 0.976 529 D CA 0.887 54.887 54.000 -0.000 0.000 0.831 529 D CB -0.104 40.696 40.800 -0.001 0.000 0.974 529 D HN 0.009 nan 8.370 nan 0.000 0.469 530 K N 0.460 120.861 120.400 0.002 0.000 2.097 530 K HA 0.047 4.366 4.320 -0.001 0.000 0.205 530 K C 2.059 178.662 176.600 0.005 0.000 1.050 530 K CA 0.400 56.689 56.287 0.003 0.000 0.938 530 K CB -0.231 32.271 32.500 0.003 0.000 0.718 530 K HN 0.103 nan 8.250 nan 0.000 0.442 531 I N 0.565 121.138 120.570 0.004 0.000 2.179 531 I HA -0.290 3.880 4.170 -0.001 0.000 0.242 531 I C 2.396 178.517 176.117 0.006 0.000 1.088 531 I CA 1.510 62.813 61.300 0.005 0.000 1.357 531 I CB -0.277 37.724 38.000 0.003 0.000 1.051 531 I HN 0.370 nan 8.210 nan 0.000 0.409 532 E N 1.094 121.296 120.200 0.003 0.000 2.097 532 E HA -0.328 4.022 4.350 -0.001 0.000 0.196 532 E C 2.098 178.704 176.600 0.010 0.000 1.000 532 E CA 1.791 58.193 56.400 0.002 0.000 0.804 532 E CB -0.102 29.597 29.700 -0.002 0.000 0.740 532 E HN 0.517 nan 8.360 nan 0.000 0.454 533 E N 0.251 120.457 120.200 0.010 0.000 2.072 533 E HA -0.172 4.178 4.350 -0.001 0.000 0.191 533 E C 2.247 178.860 176.600 0.022 0.000 0.985 533 E CA 1.041 57.449 56.400 0.013 0.000 0.801 533 E CB -0.108 29.596 29.700 0.007 0.000 0.750 533 E HN 0.379 nan 8.360 nan 0.000 0.452 534 I N 1.029 121.611 120.570 0.021 0.000 2.179 534 I HA -0.303 3.866 4.170 -0.001 0.000 0.242 534 I C 2.447 178.589 176.117 0.042 0.000 1.088 534 I CA 0.934 62.251 61.300 0.028 0.000 1.357 534 I CB -0.170 37.843 38.000 0.022 0.000 1.051 534 I HN 0.203 nan 8.210 nan 0.000 0.409 535 L N -0.496 120.749 121.223 0.036 0.000 2.079 535 L HA -0.247 4.093 4.340 -0.001 0.000 0.210 535 L C 2.682 179.604 176.870 0.086 0.000 1.081 535 L CA 1.240 56.108 54.840 0.046 0.000 0.752 535 L CB -0.592 41.477 42.059 0.017 0.000 0.896 535 L HN 0.212 nan 8.230 nan 0.000 0.433 536 S N -0.307 115.440 115.700 0.078 0.000 2.368 536 S HA -0.168 4.301 4.470 -0.001 0.000 0.224 536 S C 1.988 176.679 174.600 0.153 0.000 1.029 536 S CA 1.278 59.551 58.200 0.121 0.000 0.988 536 S CB 0.022 63.264 63.200 0.071 0.000 0.838 536 S HN 0.318 nan 8.310 nan 0.000 0.462 537 K N 0.468 120.927 120.400 0.099 0.000 2.103 537 K HA -0.018 4.302 4.320 -0.001 0.000 0.207 537 K C 1.915 178.598 176.600 0.139 0.000 1.048 537 K CA 1.443 57.791 56.287 0.103 0.000 0.930 537 K CB -0.250 32.286 32.500 0.059 0.000 0.716 537 K HN 0.405 nan 8.250 nan 0.000 0.444 538 I N -0.215 120.430 120.570 0.125 0.000 2.252 538 I HA -0.280 3.889 4.170 -0.001 0.000 0.245 538 I C 2.241 178.449 176.117 0.152 0.000 1.102 538 I CA 0.948 62.317 61.300 0.115 0.000 1.385 538 I CB -0.209 37.847 38.000 0.093 0.000 1.064 538 I HN 0.135 nan 8.210 nan 0.000 0.414 539 Y N 1.225 121.556 120.300 0.051 0.000 2.128 539 Y HA -0.379 4.171 4.550 -0.001 0.000 0.284 539 Y C 2.756 178.693 175.900 0.061 0.000 1.154 539 Y CA 2.224 60.352 58.100 0.046 0.000 1.149 539 Y CB -0.835 37.652 38.460 0.045 0.000 0.976 539 Y HN 0.241 nan 8.280 nan 0.000 0.505 540 H N -0.329 118.706 119.070 -0.060 0.000 2.319 540 H HA -0.193 4.362 4.556 -0.001 0.000 0.297 540 H C 2.157 177.417 175.328 -0.113 0.000 1.097 540 H CA 2.664 58.636 56.048 -0.125 0.000 1.285 540 H CB -0.522 29.220 29.762 -0.033 0.000 1.368 540 H HN 0.430 nan 8.280 nan 0.000 0.495 541 I N 0.317 120.854 120.570 -0.056 0.000 2.226 541 I HA -0.211 3.958 4.170 -0.001 0.000 0.245 541 I C 2.256 178.295 176.117 -0.129 0.000 1.100 541 I CA 1.211 62.454 61.300 -0.095 0.000 1.374 541 I CB -0.237 37.765 38.000 0.004 0.000 1.057 541 I HN 0.350 nan 8.210 nan 0.000 0.413 542 E N 0.878 121.018 120.200 -0.101 0.000 2.118 542 E HA -0.209 4.140 4.350 -0.001 0.000 0.195 542 E C 1.788 178.283 176.600 -0.175 0.000 0.992 542 E CA 1.126 57.466 56.400 -0.099 0.000 0.804 542 E CB -0.463 29.216 29.700 -0.035 0.000 0.741 542 E HN 0.531 nan 8.360 nan 0.000 0.458 543 N N 0.931 119.454 118.700 -0.296 0.000 2.216 543 N HA -0.101 4.639 4.740 -0.001 0.000 0.183 543 N C 1.691 177.050 175.510 -0.251 0.000 1.017 543 N CA 0.643 53.511 53.050 -0.304 0.000 0.861 543 N CB -0.151 38.095 38.487 -0.403 0.000 0.986 543 N HN 0.335 nan 8.380 nan 0.000 0.428 544 E N 0.495 120.515 120.200 -0.299 0.000 2.110 544 E HA -0.044 4.305 4.350 -0.001 0.000 0.193 544 E C 1.816 178.337 176.600 -0.133 0.000 0.988 544 E CA 0.614 56.880 56.400 -0.222 0.000 0.804 544 E CB -0.000 29.560 29.700 -0.234 0.000 0.745 544 E HN 0.355 nan 8.360 nan 0.000 0.458 545 I N 0.686 121.186 120.570 -0.116 0.000 2.439 545 I HA -0.188 3.982 4.170 -0.001 0.000 0.251 545 I C 2.486 178.563 176.117 -0.067 0.000 1.139 545 I CA 0.531 61.786 61.300 -0.074 0.000 1.438 545 I CB -0.256 37.710 38.000 -0.057 0.000 1.085 545 I HN 0.077 nan 8.210 nan 0.000 0.427 546 A N 1.169 123.941 122.820 -0.080 0.000 1.883 546 A HA -0.220 4.099 4.320 -0.001 0.000 0.217 546 A C 2.423 179.972 177.584 -0.058 0.000 1.186 546 A CA 1.598 53.596 52.037 -0.064 0.000 0.624 546 A CB -0.554 18.403 19.000 -0.072 0.000 0.822 546 A HN 0.307 nan 8.150 nan 0.000 0.444 547 R N -0.761 119.696 120.500 -0.072 0.000 2.092 547 R HA 0.036 4.376 4.340 -0.001 0.000 0.231 547 R C 2.018 178.290 176.300 -0.046 0.000 1.119 547 R CA 1.350 57.415 56.100 -0.059 0.000 0.970 547 R CB -0.411 29.847 30.300 -0.069 0.000 0.864 547 R HN 0.578 nan 8.270 nan 0.000 0.440 548 I N 0.964 121.505 120.570 -0.049 0.000 2.286 548 I HA -0.295 3.874 4.170 -0.001 0.000 0.248 548 I C 2.106 178.206 176.117 -0.029 0.000 1.115 548 I CA 1.430 62.708 61.300 -0.036 0.000 1.392 548 I CB -0.201 37.777 38.000 -0.037 0.000 1.065 548 I HN 0.154 nan 8.210 nan 0.000 0.418 549 K N 1.002 121.384 120.400 -0.030 0.000 2.026 549 K HA -0.174 4.146 4.320 -0.001 0.000 0.208 549 K C 2.122 178.710 176.600 -0.021 0.000 1.048 549 K CA 1.384 57.657 56.287 -0.023 0.000 0.929 549 K CB -0.085 32.402 32.500 -0.023 0.000 0.713 549 K HN 0.260 nan 8.250 nan 0.000 0.439 550 K N 0.913 121.299 120.400 -0.023 0.000 2.097 550 K HA -0.086 4.233 4.320 -0.001 0.000 0.206 550 K C 2.118 178.707 176.600 -0.017 0.000 1.049 550 K CA 0.818 57.093 56.287 -0.020 0.000 0.933 550 K CB -0.093 32.394 32.500 -0.022 0.000 0.717 550 K HN 0.113 nan 8.250 nan 0.000 0.442 551 L N 1.080 122.292 121.223 -0.020 0.000 2.083 551 L HA -0.179 4.160 4.340 -0.001 0.000 0.209 551 L C 2.125 178.987 176.870 -0.014 0.000 1.083 551 L CA 1.088 55.918 54.840 -0.017 0.000 0.752 551 L CB -0.095 41.953 42.059 -0.019 0.000 0.899 551 L HN 0.208 nan 8.230 nan 0.000 0.433 552 I N -0.766 119.796 120.570 -0.014 0.000 2.110 552 I HA -0.262 3.908 4.170 -0.001 0.000 0.236 552 I C 1.848 177.959 176.117 -0.010 0.000 1.068 552 I CA 0.770 62.063 61.300 -0.011 0.000 1.333 552 I CB -0.338 37.656 38.000 -0.011 0.000 1.054 552 I HN 0.011 nan 8.210 nan 0.000 0.402 553 K N 0.000 120.394 120.400 -0.010 0.000 2.780 553 K HA 0.000 4.319 4.320 -0.001 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 -0.008 0.000 1.064 553 K HN 0.000 nan 8.250 nan 0.000 0.543