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 2wpq_1_C DATA FIRST_RESID 450 DATA SEQUENCE MKQIEDKIEE ILSKIYHIEN EIARIKKLIF DTNEKVDQNT ADITTNTNSI DATA SEQUENCE NQNTTDIATN TTNINNLSDS MKQIEDKIEE ILSKIYHIEN EIARIKKLI 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 450 M HA 0.000 nan 4.480 nan 0.000 0.227 450 M C 0.000 176.301 176.300 0.001 0.000 1.140 450 M CA 0.000 55.301 55.300 0.001 0.000 0.988 450 M CB 0.000 32.600 32.600 0.001 0.000 1.302 451 K N 0.659 121.060 120.400 0.001 0.000 2.167 451 K HA -0.021 4.318 4.320 0.031 0.000 0.203 451 K C 1.661 178.262 176.600 0.002 0.000 1.052 451 K CA 1.673 57.960 56.287 0.001 0.000 0.956 451 K CB 0.027 32.527 32.500 0.001 0.000 0.735 451 K HN 0.655 nan 8.250 nan 0.000 0.451 452 Q N 0.412 120.213 119.800 0.002 0.000 2.079 452 Q HA -0.103 4.256 4.340 0.031 0.000 0.200 452 Q C 1.908 177.910 176.000 0.004 0.000 0.974 452 Q CA 1.061 56.866 55.803 0.003 0.000 0.840 452 Q CB 0.097 28.837 28.738 0.004 0.000 0.898 452 Q HN 0.145 nan 8.270 nan 0.000 0.430 453 I N 1.326 121.898 120.570 0.003 0.000 2.264 453 I HA -0.254 3.935 4.170 0.031 0.000 0.248 453 I C 1.978 178.097 176.117 0.003 0.000 1.111 453 I CA 1.594 62.895 61.300 0.003 0.000 1.382 453 I CB -1.165 36.837 38.000 0.002 0.000 1.060 453 I HN 0.374 nan 8.210 nan 0.000 0.418 454 E N 0.523 120.724 120.200 0.002 0.000 2.047 454 E HA -0.259 4.110 4.350 0.031 0.000 0.191 454 E C 1.787 178.387 176.600 0.001 0.000 0.987 454 E CA 1.459 57.860 56.400 0.000 0.000 0.799 454 E CB -0.215 29.485 29.700 -0.001 0.000 0.752 454 E HN 0.492 nan 8.360 nan 0.000 0.449 455 D N 1.034 121.435 120.400 0.003 0.000 2.133 455 D HA -0.229 4.430 4.640 0.031 0.000 0.195 455 D C 1.958 178.263 176.300 0.008 0.000 0.997 455 D CA 1.513 55.516 54.000 0.005 0.000 0.840 455 D CB 0.089 40.893 40.800 0.006 0.000 0.947 455 D HN -0.120 nan 8.370 nan 0.000 0.452 456 K N -0.184 120.221 120.400 0.007 0.000 2.062 456 K HA 0.070 4.409 4.320 0.031 0.000 0.205 456 K C 2.098 178.705 176.600 0.010 0.000 1.051 456 K CA 0.839 57.132 56.287 0.010 0.000 0.941 456 K CB -0.279 32.226 32.500 0.009 0.000 0.719 456 K HN 0.275 nan 8.250 nan 0.000 0.440 457 I N 0.454 121.029 120.570 0.007 0.000 2.315 457 I HA -0.225 3.963 4.170 0.031 0.000 0.248 457 I C 1.755 177.875 176.117 0.005 0.000 1.117 457 I CA 1.094 62.398 61.300 0.006 0.000 1.404 457 I CB -0.118 37.883 38.000 0.002 0.000 1.071 457 I HN 0.159 nan 8.210 nan 0.000 0.419 458 E N 0.690 120.892 120.200 0.002 0.000 2.072 458 E HA -0.224 4.145 4.350 0.031 0.000 0.191 458 E C 1.961 178.567 176.600 0.009 0.000 0.985 458 E CA 0.975 57.374 56.400 -0.001 0.000 0.801 458 E CB -0.122 29.575 29.700 -0.005 0.000 0.750 458 E HN 0.359 nan 8.360 nan 0.000 0.452 459 E N -0.018 120.192 120.200 0.018 0.000 2.049 459 E HA -0.214 4.155 4.350 0.031 0.000 0.198 459 E C 1.995 178.617 176.600 0.038 0.000 1.007 459 E CA 1.366 57.785 56.400 0.032 0.000 0.809 459 E CB -0.165 29.552 29.700 0.028 0.000 0.749 459 E HN 0.235 nan 8.360 nan 0.000 0.450 460 I N 0.518 121.105 120.570 0.028 0.000 2.179 460 I HA -0.298 3.890 4.170 0.031 0.000 0.242 460 I C 2.309 178.444 176.117 0.029 0.000 1.088 460 I CA 0.891 62.208 61.300 0.029 0.000 1.357 460 I CB -0.155 37.857 38.000 0.020 0.000 1.051 460 I HN 0.180 nan 8.210 nan 0.000 0.409 461 L N -0.255 120.978 121.223 0.017 0.000 2.083 461 L HA -0.209 4.150 4.340 0.031 0.000 0.209 461 L C 2.628 179.504 176.870 0.011 0.000 1.083 461 L CA 1.140 55.986 54.840 0.009 0.000 0.752 461 L CB -0.481 41.571 42.059 -0.011 0.000 0.899 461 L HN 0.186 nan 8.230 nan 0.000 0.433 462 S N -0.358 115.348 115.700 0.010 0.000 2.355 462 S HA -0.210 4.279 4.470 0.031 0.000 0.222 462 S C 1.944 176.572 174.600 0.047 0.000 1.031 462 S CA 1.398 59.596 58.200 -0.005 0.000 0.993 462 S CB -0.130 63.106 63.200 0.059 0.000 0.859 462 S HN 0.300 nan 8.310 nan 0.000 0.453 463 K N 1.223 121.698 120.400 0.125 0.000 2.063 463 K HA -0.034 4.305 4.320 0.031 0.000 0.208 463 K C 1.862 178.522 176.600 0.100 0.000 1.048 463 K CA 1.287 57.666 56.287 0.154 0.000 0.928 463 K CB -0.316 32.245 32.500 0.103 0.000 0.713 463 K HN 0.291 nan 8.250 nan 0.000 0.442 464 I N 0.086 120.694 120.570 0.063 0.000 2.315 464 I HA -0.259 3.930 4.170 0.031 0.000 0.248 464 I C 2.127 178.268 176.117 0.039 0.000 1.117 464 I CA 1.032 62.359 61.300 0.046 0.000 1.404 464 I CB -0.304 37.720 38.000 0.039 0.000 1.071 464 I HN 0.251 nan 8.210 nan 0.000 0.419 465 Y N 1.410 121.642 120.300 -0.114 0.000 2.128 465 Y HA -0.334 4.235 4.550 0.031 0.000 0.284 465 Y C 2.740 178.553 175.900 -0.145 0.000 1.154 465 Y CA 1.856 59.851 58.100 -0.176 0.000 1.149 465 Y CB -0.453 37.823 38.460 -0.307 0.000 0.976 465 Y HN 0.226 nan 8.280 nan 0.000 0.505 466 H N -0.381 118.661 119.070 -0.046 0.000 2.423 466 H HA -0.091 4.484 4.556 0.031 0.000 0.297 466 H C 2.502 177.759 175.328 -0.118 0.000 1.075 466 H CA 1.794 57.769 56.048 -0.123 0.000 1.342 466 H CB -0.403 29.362 29.762 0.004 0.000 1.395 466 H HN 0.424 nan 8.280 nan 0.000 0.530 467 I N 0.833 121.424 120.570 0.035 0.000 2.252 467 I HA -0.210 3.979 4.170 0.031 0.000 0.245 467 I C 2.275 178.369 176.117 -0.038 0.000 1.102 467 I CA 1.105 62.408 61.300 0.005 0.000 1.385 467 I CB -0.145 37.865 38.000 0.017 0.000 1.064 467 I HN 0.221 nan 8.210 nan 0.000 0.414 468 E N 0.753 120.909 120.200 -0.073 0.000 2.085 468 E HA -0.215 4.154 4.350 0.031 0.000 0.194 468 E C 1.917 178.449 176.600 -0.113 0.000 0.994 468 E CA 1.123 57.472 56.400 -0.084 0.000 0.801 468 E CB -0.157 29.490 29.700 -0.088 0.000 0.743 468 E HN 0.487 nan 8.360 nan 0.000 0.453 469 N N 0.695 119.277 118.700 -0.197 0.000 2.120 469 N HA -0.180 4.579 4.740 0.031 0.000 0.188 469 N C 1.846 177.310 175.510 -0.078 0.000 1.024 469 N CA 0.953 53.902 53.050 -0.167 0.000 0.852 469 N CB -0.068 38.269 38.487 -0.250 0.000 1.003 469 N HN 0.113 nan 8.380 nan 0.000 0.424 470 E N 1.314 121.480 120.200 -0.056 0.000 2.077 470 E HA -0.028 4.341 4.350 0.031 0.000 0.193 470 E C 2.027 178.613 176.600 -0.024 0.000 0.989 470 E CA 0.694 57.076 56.400 -0.030 0.000 0.800 470 E CB -0.173 29.517 29.700 -0.018 0.000 0.746 470 E HN 0.306 nan 8.360 nan 0.000 0.452 471 I N 0.188 120.743 120.570 -0.025 0.000 2.127 471 I HA -0.327 3.862 4.170 0.031 0.000 0.241 471 I C 2.363 178.477 176.117 -0.006 0.000 1.075 471 I CA 1.161 62.452 61.300 -0.016 0.000 1.334 471 I CB -0.478 37.514 38.000 -0.013 0.000 1.040 471 I HN 0.193 nan 8.210 nan 0.000 0.405 472 A N 0.690 123.505 122.820 -0.008 0.000 1.917 472 A HA -0.264 4.075 4.320 0.031 0.000 0.219 472 A C 2.371 179.967 177.584 0.021 0.000 1.182 472 A CA 1.874 53.918 52.037 0.012 0.000 0.633 472 A CB -0.666 18.332 19.000 -0.004 0.000 0.819 472 A HN 0.321 nan 8.150 nan 0.000 0.448 473 R N -0.745 119.756 120.500 0.002 0.000 2.081 473 R HA -0.025 4.334 4.340 0.031 0.000 0.235 473 R C 2.023 178.327 176.300 0.006 0.000 1.131 473 R CA 1.560 57.663 56.100 0.006 0.000 0.960 473 R CB -0.427 29.869 30.300 -0.006 0.000 0.856 473 R HN 0.608 nan 8.270 nan 0.000 0.436 474 I N 0.737 121.303 120.570 -0.008 0.000 2.226 474 I HA -0.324 3.865 4.170 0.031 0.000 0.245 474 I C 2.050 178.144 176.117 -0.039 0.000 1.100 474 I CA 1.486 62.772 61.300 -0.025 0.000 1.374 474 I CB -0.155 37.826 38.000 -0.032 0.000 1.057 474 I HN 0.143 nan 8.210 nan 0.000 0.413 475 K N 0.644 121.036 120.400 -0.013 0.000 2.057 475 K HA -0.246 4.093 4.320 0.031 0.000 0.207 475 K C 2.130 178.776 176.600 0.076 0.000 1.049 475 K CA 1.474 57.751 56.287 -0.016 0.000 0.931 475 K CB -0.137 32.437 32.500 0.125 0.000 0.714 475 K HN 0.149 nan 8.250 nan 0.000 0.440 476 K N 1.359 121.842 120.400 0.137 0.000 2.026 476 K HA -0.132 4.207 4.320 0.031 0.000 0.208 476 K C 1.991 178.651 176.600 0.100 0.000 1.048 476 K CA 1.146 57.536 56.287 0.173 0.000 0.929 476 K CB -0.158 32.402 32.500 0.100 0.000 0.713 476 K HN 0.020 nan 8.250 nan 0.000 0.439 477 L N 0.787 122.028 121.223 0.030 0.000 2.021 477 L HA -0.264 4.095 4.340 0.031 0.000 0.215 477 L C 2.473 179.322 176.870 -0.035 0.000 1.074 477 L CA 1.600 56.439 54.840 -0.001 0.000 0.760 477 L CB -0.458 41.589 42.059 -0.020 0.000 0.889 477 L HN 0.307 nan 8.230 nan 0.000 0.433 478 I N -1.282 119.217 120.570 -0.117 0.000 2.179 478 I HA -0.320 3.868 4.170 0.031 0.000 0.242 478 I C 2.289 178.266 176.117 -0.234 0.000 1.088 478 I CA 1.475 62.635 61.300 -0.235 0.000 1.357 478 I CB -0.280 37.479 38.000 -0.401 0.000 1.051 478 I HN 0.069 nan 8.210 nan 0.000 0.409 479 F N 0.916 120.863 119.950 -0.004 0.000 2.186 479 F HA -0.180 4.366 4.527 0.031 0.000 0.299 479 F C 2.202 178.000 175.800 -0.003 0.000 1.090 479 F CA 1.184 59.182 58.000 -0.003 0.000 1.307 479 F CB -0.762 38.236 39.000 -0.003 0.000 1.019 479 F HN 0.077 nan 8.300 nan 0.000 0.489 480 D N -0.557 119.937 120.400 0.157 0.000 2.144 480 D HA -0.127 4.532 4.640 0.031 0.000 0.199 480 D C 2.297 178.626 176.300 0.049 0.000 0.984 480 D CA 1.679 55.731 54.000 0.086 0.000 0.834 480 D CB -0.817 40.019 40.800 0.060 0.000 0.955 480 D HN 0.153 nan 8.370 nan 0.000 0.465 481 T N 0.852 115.419 114.554 0.022 0.000 2.684 481 T HA -0.128 4.241 4.350 0.031 0.000 0.267 481 T C 1.621 176.329 174.700 0.012 0.000 1.036 481 T CA 0.925 63.026 62.100 0.003 0.000 1.148 481 T CB -0.204 68.649 68.868 -0.026 0.000 0.863 481 T HN 0.179 nan 8.240 nan 0.000 0.436 482 N N 0.746 119.459 118.700 0.023 0.000 2.381 482 N HA -0.052 4.707 4.740 0.031 0.000 0.182 482 N C 1.851 177.393 175.510 0.053 0.000 1.025 482 N CA 0.686 53.759 53.050 0.038 0.000 0.888 482 N CB -0.023 38.501 38.487 0.061 0.000 0.965 482 N HN 0.587 nan 8.380 nan 0.000 0.438 483 E N 1.060 121.297 120.200 0.062 0.000 2.072 483 E HA -0.115 4.254 4.350 0.031 0.000 0.191 483 E C 1.715 178.333 176.600 0.030 0.000 0.985 483 E CA 0.883 57.312 56.400 0.048 0.000 0.801 483 E CB 0.103 29.832 29.700 0.049 0.000 0.750 483 E HN 0.354 nan 8.360 nan 0.000 0.452 484 K N 0.516 120.931 120.400 0.025 0.000 2.057 484 K HA -0.098 4.241 4.320 0.031 0.000 0.207 484 K C 2.245 178.853 176.600 0.013 0.000 1.049 484 K CA 1.078 57.374 56.287 0.016 0.000 0.931 484 K CB -0.140 32.367 32.500 0.011 0.000 0.714 484 K HN -0.015 nan 8.250 nan 0.000 0.440 485 V N 2.351 122.273 119.914 0.013 0.000 2.343 485 V HA -0.236 3.903 4.120 0.031 0.000 0.247 485 V C 1.627 177.729 176.094 0.013 0.000 1.051 485 V CA 1.944 64.250 62.300 0.010 0.000 1.036 485 V CB -0.438 31.389 31.823 0.007 0.000 0.654 485 V HN 0.265 nan 8.190 nan 0.000 0.451 486 D N -0.714 119.698 120.400 0.019 0.000 2.178 486 D HA -0.154 4.505 4.640 0.031 0.000 0.202 486 D C 2.179 178.488 176.300 0.014 0.000 0.974 486 D CA 1.029 55.040 54.000 0.019 0.000 0.841 486 D CB -0.185 40.630 40.800 0.025 0.000 0.953 486 D HN 0.382 nan 8.370 nan 0.000 0.478 487 Q N 0.889 120.698 119.800 0.014 0.000 2.079 487 Q HA -0.091 4.267 4.340 0.031 0.000 0.200 487 Q C 1.640 177.645 176.000 0.008 0.000 0.974 487 Q CA 1.270 57.079 55.803 0.011 0.000 0.840 487 Q CB -0.296 28.448 28.738 0.011 0.000 0.898 487 Q HN 0.087 nan 8.270 nan 0.000 0.430 488 N N -0.708 117.996 118.700 0.008 0.000 2.069 488 N HA -0.128 4.631 4.740 0.031 0.000 0.191 488 N C 1.629 177.142 175.510 0.005 0.000 1.031 488 N CA 1.954 55.007 53.050 0.006 0.000 0.852 488 N CB -0.775 37.715 38.487 0.005 0.000 1.018 488 N HN 0.301 nan 8.380 nan 0.000 0.423 489 T N 0.918 115.476 114.554 0.006 0.000 2.665 489 T HA -0.132 4.237 4.350 0.031 0.000 0.268 489 T C 1.919 176.622 174.700 0.006 0.000 1.035 489 T CA 1.589 63.693 62.100 0.006 0.000 1.151 489 T CB -0.456 68.417 68.868 0.008 0.000 0.862 489 T HN 0.378 nan 8.240 nan 0.000 0.438 490 A N 1.862 124.686 122.820 0.007 0.000 1.902 490 A HA -0.151 4.188 4.320 0.031 0.000 0.217 490 A C 2.127 179.714 177.584 0.005 0.000 1.181 490 A CA 1.765 53.805 52.037 0.006 0.000 0.623 490 A CB -0.605 18.398 19.000 0.006 0.000 0.818 490 A HN 0.358 nan 8.150 nan 0.000 0.443 491 D N -0.031 120.372 120.400 0.005 0.000 2.144 491 D HA -0.080 4.579 4.640 0.031 0.000 0.200 491 D C 1.848 178.150 176.300 0.003 0.000 0.978 491 D CA 0.986 54.988 54.000 0.004 0.000 0.833 491 D CB -0.340 40.462 40.800 0.004 0.000 0.961 491 D HN 0.523 nan 8.370 nan 0.000 0.470 492 I N 0.894 121.466 120.570 0.003 0.000 2.226 492 I HA -0.257 3.932 4.170 0.031 0.000 0.245 492 I C 2.279 178.398 176.117 0.003 0.000 1.100 492 I CA 1.092 62.394 61.300 0.003 0.000 1.374 492 I CB -0.359 37.642 38.000 0.003 0.000 1.057 492 I HN -0.022 nan 8.210 nan 0.000 0.413 493 T N -0.022 114.533 114.554 0.003 0.000 2.708 493 T HA -0.179 4.190 4.350 0.031 0.000 0.266 493 T C 1.912 176.614 174.700 0.002 0.000 1.037 493 T CA 2.091 64.192 62.100 0.003 0.000 1.146 493 T CB -0.422 68.448 68.868 0.003 0.000 0.865 493 T HN 0.374 nan 8.240 nan 0.000 0.435 494 T N 2.536 117.091 114.554 0.003 0.000 2.684 494 T HA -0.136 4.233 4.350 0.031 0.000 0.267 494 T C 2.038 176.740 174.700 0.002 0.000 1.036 494 T CA 1.263 63.364 62.100 0.002 0.000 1.148 494 T CB -0.437 68.433 68.868 0.002 0.000 0.863 494 T HN 0.292 nan 8.240 nan 0.000 0.436 495 N N 0.692 119.393 118.700 0.002 0.000 2.120 495 N HA -0.057 4.702 4.740 0.031 0.000 0.188 495 N C 2.102 177.613 175.510 0.001 0.000 1.024 495 N CA 1.281 54.331 53.050 0.002 0.000 0.852 495 N CB -0.882 37.606 38.487 0.002 0.000 1.003 495 N HN 0.367 nan 8.380 nan 0.000 0.424 496 T N 1.600 116.155 114.554 0.002 0.000 2.684 496 T HA -0.091 4.277 4.350 0.031 0.000 0.267 496 T C 1.513 176.214 174.700 0.001 0.000 1.036 496 T CA 1.203 63.304 62.100 0.001 0.000 1.148 496 T CB -0.261 68.608 68.868 0.001 0.000 0.863 496 T HN 0.266 nan 8.240 nan 0.000 0.436 497 N N 1.035 119.736 118.700 0.001 0.000 2.120 497 N HA -0.017 4.742 4.740 0.031 0.000 0.188 497 N C 2.196 177.707 175.510 0.001 0.000 1.024 497 N CA 0.987 54.038 53.050 0.001 0.000 0.852 497 N CB -0.594 37.894 38.487 0.001 0.000 1.003 497 N HN 0.262 nan 8.380 nan 0.000 0.424 498 S N 1.007 116.708 115.700 0.001 0.000 2.368 498 S HA 0.013 4.501 4.470 0.031 0.000 0.225 498 S C 2.083 176.684 174.600 0.001 0.000 1.030 498 S CA 0.635 58.836 58.200 0.001 0.000 0.999 498 S CB -0.190 63.011 63.200 0.001 0.000 0.844 498 S HN 0.259 nan 8.310 nan 0.000 0.459 499 I N 2.072 122.642 120.570 0.001 0.000 2.226 499 I HA -0.192 3.997 4.170 0.031 0.000 0.245 499 I C 2.088 178.205 176.117 0.001 0.000 1.100 499 I CA 0.861 62.161 61.300 0.001 0.000 1.374 499 I CB -0.402 37.599 38.000 0.001 0.000 1.057 499 I HN 0.218 nan 8.210 nan 0.000 0.413 500 N N 0.428 119.128 118.700 0.001 0.000 2.120 500 N HA -0.237 4.522 4.740 0.031 0.000 0.188 500 N C 1.848 177.358 175.510 0.001 0.000 1.024 500 N CA 1.173 54.223 53.050 0.001 0.000 0.852 500 N CB -0.370 38.117 38.487 0.001 0.000 1.003 500 N HN 0.325 nan 8.380 nan 0.000 0.424 501 Q N 1.195 120.996 119.800 0.001 0.000 2.079 501 Q HA 0.007 4.366 4.340 0.031 0.000 0.200 501 Q C 1.387 177.387 176.000 0.001 0.000 0.974 501 Q CA 1.441 57.244 55.803 0.001 0.000 0.840 501 Q CB -0.291 28.448 28.738 0.001 0.000 0.898 501 Q HN 0.238 nan 8.270 nan 0.000 0.430 502 N N -0.819 117.881 118.700 0.001 0.000 2.120 502 N HA -0.097 4.662 4.740 0.031 0.000 0.188 502 N C 1.602 177.112 175.510 0.001 0.000 1.024 502 N CA 1.786 54.837 53.050 0.001 0.000 0.852 502 N CB -0.676 37.811 38.487 0.001 0.000 1.003 502 N HN 0.291 nan 8.380 nan 0.000 0.424 503 T N 0.287 114.842 114.554 0.000 0.000 2.720 503 T HA -0.120 4.249 4.350 0.031 0.000 0.268 503 T C 1.876 176.577 174.700 0.000 0.000 1.037 503 T CA 1.776 63.876 62.100 0.000 0.000 1.144 503 T CB -0.614 68.254 68.868 0.000 0.000 0.864 503 T HN 0.310 nan 8.240 nan 0.000 0.444 504 T N 2.007 116.561 114.554 0.000 0.000 2.708 504 T HA -0.121 4.248 4.350 0.031 0.000 0.266 504 T C 1.736 176.436 174.700 0.000 0.000 1.037 504 T CA 1.403 63.503 62.100 0.000 0.000 1.146 504 T CB -0.513 68.355 68.868 0.001 0.000 0.865 504 T HN 0.349 nan 8.240 nan 0.000 0.435 505 D N 0.885 121.286 120.400 0.001 0.000 2.144 505 D HA -0.009 4.650 4.640 0.031 0.000 0.199 505 D C 2.038 178.338 176.300 0.000 0.000 0.984 505 D CA 0.679 54.680 54.000 0.001 0.000 0.834 505 D CB -0.413 40.387 40.800 0.001 0.000 0.955 505 D HN 0.367 nan 8.370 nan 0.000 0.465 506 I N 1.105 121.676 120.570 0.000 0.000 2.179 506 I HA -0.267 3.922 4.170 0.031 0.000 0.242 506 I C 2.463 178.580 176.117 0.000 0.000 1.088 506 I CA 1.111 62.411 61.300 0.000 0.000 1.357 506 I CB -0.200 37.800 38.000 0.000 0.000 1.051 506 I HN -0.066 nan 8.210 nan 0.000 0.409 507 A N 0.213 123.033 122.820 0.000 0.000 1.877 507 A HA -0.220 4.119 4.320 0.031 0.000 0.216 507 A C 2.393 179.977 177.584 0.000 0.000 1.186 507 A CA 2.519 54.556 52.037 0.000 0.000 0.620 507 A CB -1.170 17.830 19.000 0.000 0.000 0.822 507 A HN 0.383 nan 8.150 nan 0.000 0.443 508 T N 0.699 115.253 114.554 0.000 0.000 2.684 508 T HA -0.156 4.213 4.350 0.031 0.000 0.267 508 T C 1.860 176.560 174.700 0.000 0.000 1.036 508 T CA 1.697 63.797 62.100 0.000 0.000 1.148 508 T CB -0.448 68.420 68.868 0.000 0.000 0.863 508 T HN 0.508 nan 8.240 nan 0.000 0.436 509 N N 0.546 119.246 118.700 0.000 0.000 2.188 509 N HA -0.048 4.711 4.740 0.031 0.000 0.184 509 N C 2.091 177.601 175.510 0.000 0.000 1.018 509 N CA 1.170 54.220 53.050 0.000 0.000 0.858 509 N CB -0.791 37.696 38.487 0.000 0.000 0.989 509 N HN 0.318 nan 8.380 nan 0.000 0.426 510 T N 0.098 114.652 114.554 0.000 0.000 2.708 510 T HA -0.093 4.276 4.350 0.031 0.000 0.266 510 T C 1.837 176.538 174.700 0.000 0.000 1.037 510 T CA 1.628 63.728 62.100 0.000 0.000 1.146 510 T CB -0.527 68.341 68.868 0.000 0.000 0.865 510 T HN 0.298 nan 8.240 nan 0.000 0.435 511 T N 2.480 117.034 114.554 0.000 0.000 2.720 511 T HA -0.107 4.262 4.350 0.031 0.000 0.268 511 T C 2.020 176.720 174.700 0.000 0.000 1.037 511 T CA 1.044 63.144 62.100 0.000 0.000 1.144 511 T CB -0.348 68.520 68.868 0.000 0.000 0.864 511 T HN 0.296 nan 8.240 nan 0.000 0.444 512 N N 0.888 119.588 118.700 0.000 0.000 2.244 512 N HA 0.073 4.831 4.740 0.031 0.000 0.183 512 N C 1.836 177.347 175.510 0.000 0.000 1.016 512 N CA 0.709 53.759 53.050 0.000 0.000 0.866 512 N CB -0.352 38.136 38.487 0.001 0.000 0.980 512 N HN 0.376 nan 8.380 nan 0.000 0.430 513 I N 1.318 121.889 120.570 0.000 0.000 2.202 513 I HA -0.235 3.954 4.170 0.031 0.000 0.242 513 I C 1.728 177.845 176.117 0.000 0.000 1.091 513 I CA 0.838 62.138 61.300 0.000 0.000 1.368 513 I CB -0.191 37.809 38.000 0.000 0.000 1.058 513 I HN 0.068 nan 8.210 nan 0.000 0.410 514 N N 0.984 119.684 118.700 0.000 0.000 2.104 514 N HA -0.174 4.585 4.740 0.031 0.000 0.190 514 N C 1.580 177.090 175.510 0.000 0.000 1.024 514 N CA 1.299 54.349 53.050 0.000 0.000 0.853 514 N CB -0.641 37.846 38.487 -0.000 0.000 1.008 514 N HN 0.352 nan 8.380 nan 0.000 0.424 515 N N 0.989 119.689 118.700 0.000 0.000 2.120 515 N HA -0.047 4.712 4.740 0.031 0.000 0.188 515 N C 1.941 177.451 175.510 0.000 0.000 1.024 515 N CA 0.510 53.560 53.050 0.000 0.000 0.852 515 N CB -0.481 38.006 38.487 0.000 0.000 1.003 515 N HN 0.265 nan 8.380 nan 0.000 0.424 516 L N 0.113 121.336 121.223 0.001 0.000 2.046 516 L HA -0.112 4.246 4.340 0.031 0.000 0.208 516 L C 2.503 179.373 176.870 0.001 0.000 1.077 516 L CA 0.900 55.740 54.840 0.001 0.000 0.747 516 L CB -0.472 41.587 42.059 0.001 0.000 0.896 516 L HN 0.157 nan 8.230 nan 0.000 0.432 517 S N -0.132 115.568 115.700 0.000 0.000 2.356 517 S HA -0.268 4.221 4.470 0.031 0.000 0.223 517 S C 1.689 176.289 174.600 0.000 0.000 1.032 517 S CA 1.955 60.155 58.200 0.000 0.000 1.005 517 S CB -0.228 62.972 63.200 -0.000 0.000 0.867 517 S HN 0.536 nan 8.310 nan 0.000 0.449 518 D N 0.347 120.747 120.400 0.000 0.000 2.103 518 D HA -0.101 4.558 4.640 0.031 0.000 0.190 518 D C 2.087 178.387 176.300 0.000 0.000 0.997 518 D CA 1.949 55.950 54.000 0.000 0.000 0.833 518 D CB -0.426 40.374 40.800 0.000 0.000 0.961 518 D HN 0.396 nan 8.370 nan 0.000 0.447 519 S N -0.730 114.971 115.700 0.001 0.000 2.374 519 S HA -0.203 4.286 4.470 0.031 0.000 0.227 519 S C 2.059 176.660 174.600 0.001 0.000 1.037 519 S CA 1.323 59.524 58.200 0.001 0.000 1.024 519 S CB -0.317 62.883 63.200 0.001 0.000 0.861 519 S HN 0.362 nan 8.310 nan 0.000 0.456 520 M N 0.786 120.387 119.600 0.001 0.000 2.175 520 M HA -0.065 4.434 4.480 0.031 0.000 0.264 520 M C 2.116 178.417 176.300 0.001 0.000 1.063 520 M CA 1.160 56.460 55.300 0.001 0.000 1.119 520 M CB -0.311 32.289 32.600 0.001 0.000 1.377 520 M HN 0.174 nan 8.290 nan 0.000 0.415 521 K N 0.230 120.630 120.400 0.000 0.000 2.057 521 K HA -0.183 4.156 4.320 0.031 0.000 0.207 521 K C 1.943 178.543 176.600 0.000 0.000 1.049 521 K CA 1.387 57.674 56.287 -0.000 0.000 0.931 521 K CB -0.258 32.242 32.500 -0.001 0.000 0.714 521 K HN 0.518 nan 8.250 nan 0.000 0.440 522 Q N 0.409 120.209 119.800 0.000 0.000 2.050 522 Q HA -0.109 4.250 4.340 0.031 0.000 0.202 522 Q C 2.183 178.184 176.000 0.002 0.000 0.980 522 Q CA 0.963 56.767 55.803 0.001 0.000 0.840 522 Q CB -0.048 28.691 28.738 0.001 0.000 0.898 522 Q HN 0.232 nan 8.270 nan 0.000 0.424 523 I N 1.178 121.750 120.570 0.002 0.000 2.208 523 I HA -0.255 3.934 4.170 0.031 0.000 0.245 523 I C 1.994 178.113 176.117 0.003 0.000 1.097 523 I CA 1.584 62.886 61.300 0.003 0.000 1.363 523 I CB -0.909 37.092 38.000 0.003 0.000 1.051 523 I HN 0.303 nan 8.210 nan 0.000 0.413 524 E N 0.531 120.732 120.200 0.002 0.000 2.118 524 E HA -0.238 4.131 4.350 0.031 0.000 0.195 524 E C 1.752 178.353 176.600 0.001 0.000 0.992 524 E CA 1.352 57.753 56.400 0.002 0.000 0.804 524 E CB 0.020 29.720 29.700 0.000 0.000 0.741 524 E HN 0.433 nan 8.360 nan 0.000 0.458 525 D N 0.407 120.807 120.400 0.001 0.000 2.097 525 D HA -0.128 4.531 4.640 0.031 0.000 0.195 525 D C 1.703 178.005 176.300 0.002 0.000 0.989 525 D CA 1.099 55.099 54.000 0.000 0.000 0.827 525 D CB -0.062 40.738 40.800 -0.001 0.000 0.966 525 D HN 0.079 nan 8.370 nan 0.000 0.456 526 K N 0.189 120.591 120.400 0.004 0.000 2.097 526 K HA -0.053 4.286 4.320 0.031 0.000 0.206 526 K C 2.272 178.877 176.600 0.009 0.000 1.049 526 K CA 0.606 56.897 56.287 0.006 0.000 0.933 526 K CB -0.018 32.485 32.500 0.006 0.000 0.717 526 K HN 0.166 nan 8.250 nan 0.000 0.442 527 I N 1.219 121.794 120.570 0.008 0.000 2.252 527 I HA -0.260 3.929 4.170 0.031 0.000 0.245 527 I C 2.072 178.196 176.117 0.011 0.000 1.102 527 I CA 1.308 62.614 61.300 0.010 0.000 1.385 527 I CB -0.187 37.818 38.000 0.008 0.000 1.064 527 I HN 0.214 nan 8.210 nan 0.000 0.414 528 E N 0.467 120.671 120.200 0.006 0.000 2.070 528 E HA -0.250 4.119 4.350 0.031 0.000 0.197 528 E C 2.129 178.734 176.600 0.008 0.000 1.004 528 E CA 1.224 57.626 56.400 0.003 0.000 0.805 528 E CB -0.026 29.672 29.700 -0.003 0.000 0.744 528 E HN 0.405 nan 8.360 nan 0.000 0.451 529 E N 0.529 120.734 120.200 0.009 0.000 2.047 529 E HA -0.135 4.234 4.350 0.031 0.000 0.191 529 E C 2.241 178.857 176.600 0.026 0.000 0.987 529 E CA 0.625 57.033 56.400 0.014 0.000 0.799 529 E CB -0.227 29.479 29.700 0.010 0.000 0.752 529 E HN 0.315 nan 8.360 nan 0.000 0.449 530 I N 1.168 121.753 120.570 0.025 0.000 2.151 530 I HA -0.315 3.874 4.170 0.031 0.000 0.243 530 I C 2.488 178.632 176.117 0.046 0.000 1.080 530 I CA 1.062 62.382 61.300 0.033 0.000 1.339 530 I CB -0.259 37.756 38.000 0.025 0.000 1.039 530 I HN 0.066 nan 8.210 nan 0.000 0.409 531 L N -0.442 120.806 121.223 0.042 0.000 2.083 531 L HA -0.204 4.155 4.340 0.031 0.000 0.209 531 L C 2.649 179.571 176.870 0.086 0.000 1.083 531 L CA 1.139 56.012 54.840 0.055 0.000 0.752 531 L CB -0.491 41.589 42.059 0.035 0.000 0.899 531 L HN 0.211 nan 8.230 nan 0.000 0.433 532 S N -0.115 115.626 115.700 0.069 0.000 2.356 532 S HA -0.185 4.304 4.470 0.031 0.000 0.223 532 S C 1.913 176.608 174.600 0.159 0.000 1.032 532 S CA 1.282 59.540 58.200 0.097 0.000 1.005 532 S CB -0.095 63.131 63.200 0.044 0.000 0.867 532 S HN 0.356 nan 8.310 nan 0.000 0.449 533 K N 0.770 121.238 120.400 0.113 0.000 2.103 533 K HA -0.032 4.307 4.320 0.031 0.000 0.207 533 K C 1.939 178.625 176.600 0.143 0.000 1.048 533 K CA 1.265 57.629 56.287 0.127 0.000 0.930 533 K CB -0.320 32.228 32.500 0.080 0.000 0.716 533 K HN 0.341 nan 8.250 nan 0.000 0.444 534 I N -0.135 120.504 120.570 0.116 0.000 2.286 534 I HA -0.272 3.916 4.170 0.031 0.000 0.245 534 I C 2.338 178.520 176.117 0.108 0.000 1.104 534 I CA 0.999 62.352 61.300 0.089 0.000 1.397 534 I CB -0.261 37.780 38.000 0.068 0.000 1.072 534 I HN 0.147 nan 8.210 nan 0.000 0.417 535 Y N 1.257 121.584 120.300 0.046 0.000 2.114 535 Y HA -0.403 4.155 4.550 0.014 0.000 0.282 535 Y C 2.775 178.715 175.900 0.067 0.000 1.165 535 Y CA 2.359 60.486 58.100 0.047 0.000 1.148 535 Y CB -0.568 37.921 38.460 0.048 0.000 0.972 535 Y HN 0.211 nan 8.280 nan 0.000 0.504 536 H N 0.024 119.141 119.070 0.078 0.000 2.353 536 H HA -0.162 4.405 4.556 0.018 0.000 0.300 536 H C 2.106 177.373 175.328 -0.101 0.000 1.090 536 H CA 2.463 58.492 56.048 -0.033 0.000 1.327 536 H CB -0.542 29.264 29.762 0.072 0.000 1.383 536 H HN 0.478 nan 8.280 nan 0.000 0.508 537 I N 0.323 120.819 120.570 -0.124 0.000 2.208 537 I HA -0.252 3.937 4.170 0.031 0.000 0.245 537 I C 2.213 178.211 176.117 -0.200 0.000 1.097 537 I CA 1.726 62.924 61.300 -0.169 0.000 1.363 537 I CB -0.245 37.726 38.000 -0.048 0.000 1.051 537 I HN 0.439 nan 8.210 nan 0.000 0.413 538 E N 0.402 120.493 120.200 -0.183 0.000 2.106 538 E HA -0.197 4.172 4.350 0.031 0.000 0.192 538 E C 1.887 178.342 176.600 -0.241 0.000 0.984 538 E CA 0.922 57.216 56.400 -0.177 0.000 0.806 538 E CB -0.113 29.501 29.700 -0.143 0.000 0.750 538 E HN 0.416 nan 8.360 nan 0.000 0.458 539 N N 0.988 119.464 118.700 -0.372 0.000 2.069 539 N HA -0.169 4.590 4.740 0.031 0.000 0.191 539 N C 1.651 177.002 175.510 -0.266 0.000 1.031 539 N CA 1.000 53.839 53.050 -0.352 0.000 0.852 539 N CB -0.116 38.108 38.487 -0.438 0.000 1.018 539 N HN 0.185 nan 8.380 nan 0.000 0.423 540 E N 0.591 120.591 120.200 -0.333 0.000 2.051 540 E HA -0.112 4.257 4.350 0.031 0.000 0.192 540 E C 2.246 178.751 176.600 -0.159 0.000 0.991 540 E CA 0.608 56.855 56.400 -0.255 0.000 0.799 540 E CB -0.296 29.220 29.700 -0.305 0.000 0.748 540 E HN 0.435 nan 8.360 nan 0.000 0.449 541 I N 1.291 121.771 120.570 -0.149 0.000 2.179 541 I HA -0.281 3.908 4.170 0.031 0.000 0.242 541 I C 2.603 178.669 176.117 -0.086 0.000 1.088 541 I CA 1.070 62.310 61.300 -0.100 0.000 1.357 541 I CB -0.406 37.541 38.000 -0.087 0.000 1.051 541 I HN 0.011 nan 8.210 nan 0.000 0.409 542 A N 0.930 123.690 122.820 -0.099 0.000 1.892 542 A HA -0.257 4.082 4.320 0.031 0.000 0.218 542 A C 2.407 179.951 177.584 -0.067 0.000 1.188 542 A CA 1.791 53.781 52.037 -0.079 0.000 0.631 542 A CB -0.672 18.273 19.000 -0.090 0.000 0.822 542 A HN 0.335 nan 8.150 nan 0.000 0.447 543 R N -0.804 119.649 120.500 -0.078 0.000 2.081 543 R HA -0.083 4.276 4.340 0.031 0.000 0.235 543 R C 2.082 178.353 176.300 -0.047 0.000 1.131 543 R CA 1.638 57.703 56.100 -0.059 0.000 0.960 543 R CB -0.542 29.720 30.300 -0.064 0.000 0.856 543 R HN 0.600 nan 8.270 nan 0.000 0.436 544 I N 1.033 121.571 120.570 -0.053 0.000 2.179 544 I HA -0.296 3.893 4.170 0.031 0.000 0.242 544 I C 2.217 178.314 176.117 -0.034 0.000 1.088 544 I CA 1.478 62.753 61.300 -0.041 0.000 1.357 544 I CB -0.197 37.776 38.000 -0.045 0.000 1.051 544 I HN 0.125 nan 8.210 nan 0.000 0.409 545 K N 0.789 121.167 120.400 -0.037 0.000 2.103 545 K HA -0.192 4.147 4.320 0.031 0.000 0.207 545 K C 2.017 178.602 176.600 -0.025 0.000 1.048 545 K CA 1.341 57.610 56.287 -0.030 0.000 0.930 545 K CB -0.096 32.385 32.500 -0.032 0.000 0.716 545 K HN 0.276 nan 8.250 nan 0.000 0.444 546 K N 0.118 120.502 120.400 -0.026 0.000 2.288 546 K HA -0.068 4.271 4.320 0.031 0.000 0.201 546 K C 1.287 177.877 176.600 -0.017 0.000 1.048 546 K CA 0.653 56.928 56.287 -0.021 0.000 0.956 546 K CB 0.147 32.634 32.500 -0.022 0.000 0.746 546 K HN 0.009 nan 8.250 nan 0.000 0.461 547 L N 0.425 121.636 121.223 -0.019 0.000 2.585 547 L HA 0.197 4.556 4.340 0.031 0.000 0.226 547 L C 0.980 177.842 176.870 -0.014 0.000 1.113 547 L CA 0.451 55.281 54.840 -0.016 0.000 0.876 547 L CB -0.102 41.947 42.059 -0.017 0.000 1.072 547 L HN 0.112 nan 8.230 nan 0.000 0.468 548 I N 0.000 120.561 120.570 -0.015 0.000 2.984 548 I HA 0.000 4.189 4.170 0.031 0.000 0.288 548 I CA 0.000 61.292 61.300 -0.013 0.000 1.566 548 I CB 0.000 37.991 38.000 -0.014 0.000 1.214 548 I HN 0.000 nan 8.210 nan 0.000 0.494