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 3b5n_1_C DATA FIRST_RESID 431 DATA SEQUENCE GSIKFTKQSS VASTRNTLKM AQDAERAGMN TLGMLGHQSE QLNNVEGNLD DATA SEQUENCE LMKVQNKVAD EKVAELKKLQ 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 431 G HA2 0.000 nan 3.960 nan 0.000 0.000 431 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 431 G C 0.000 174.946 174.900 0.076 0.000 0.000 431 G CA 0.000 45.124 45.100 0.039 0.000 0.000 432 S N 0.742 116.482 115.700 0.068 0.000 2.402 432 S HA 0.110 4.580 4.470 -0.000 0.000 0.229 432 S C 2.251 176.940 174.600 0.148 0.000 1.021 432 S CA 1.028 59.300 58.200 0.119 0.000 0.974 432 S CB -0.187 63.058 63.200 0.076 0.000 0.800 432 S HN 0.386 nan 8.310 nan 0.000 0.484 433 I N 1.331 121.954 120.570 0.089 0.000 2.202 433 I HA -0.201 3.969 4.170 -0.000 0.000 0.242 433 I C 2.521 178.677 176.117 0.064 0.000 1.091 433 I CA 1.193 62.531 61.300 0.064 0.000 1.368 433 I CB -0.245 37.779 38.000 0.039 0.000 1.058 433 I HN 0.233 nan 8.210 nan 0.000 0.410 434 K N 0.837 121.283 120.400 0.077 0.000 2.057 434 K HA -0.244 4.076 4.320 -0.000 0.000 0.207 434 K C 2.270 178.924 176.600 0.090 0.000 1.049 434 K CA 1.655 57.982 56.287 0.068 0.000 0.931 434 K CB -0.231 32.311 32.500 0.070 0.000 0.714 434 K HN 0.151 nan 8.250 nan 0.000 0.440 435 F N 1.727 121.677 119.950 -0.000 0.000 2.134 435 F HA -0.194 4.333 4.527 -0.000 0.000 0.299 435 F C 1.975 177.775 175.800 -0.000 0.000 1.097 435 F CA 1.949 59.949 58.000 -0.000 0.000 1.264 435 F CB -0.611 38.389 39.000 -0.000 0.000 1.001 435 F HN -0.014 nan 8.300 nan 0.000 0.479 436 T N 0.675 115.190 114.554 -0.066 0.000 2.746 436 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 436 T C 1.941 176.540 174.700 -0.168 0.000 1.039 436 T CA 1.685 63.689 62.100 -0.160 0.000 1.142 436 T CB -0.241 68.627 68.868 -0.001 0.000 0.866 436 T HN 0.250 nan 8.240 nan 0.000 0.444 437 K N 0.953 121.299 120.400 -0.091 0.000 2.057 437 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 437 K C 2.631 179.167 176.600 -0.106 0.000 1.049 437 K CA 1.258 57.500 56.287 -0.075 0.000 0.931 437 K CB -0.162 32.317 32.500 -0.034 0.000 0.714 437 K HN 0.433 nan 8.250 nan 0.000 0.440 438 Q N 0.203 119.923 119.800 -0.134 0.000 2.084 438 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 438 Q C 2.212 178.091 176.000 -0.201 0.000 0.978 438 Q CA 1.583 57.302 55.803 -0.140 0.000 0.844 438 Q CB -0.021 28.646 28.738 -0.118 0.000 0.898 438 Q HN 0.178 nan 8.270 nan 0.000 0.426 439 S N 0.328 115.822 115.700 -0.344 0.000 2.382 439 S HA -0.125 4.345 4.470 -0.000 0.000 0.228 439 S C 2.098 176.592 174.600 -0.176 0.000 1.027 439 S CA 1.151 59.158 58.200 -0.321 0.000 0.991 439 S CB -0.139 62.777 63.200 -0.472 0.000 0.823 439 S HN 0.266 nan 8.310 nan 0.000 0.469 440 S N 0.955 116.568 115.700 -0.144 0.000 2.368 440 S HA -0.044 4.426 4.470 -0.000 0.000 0.224 440 S C 2.023 176.581 174.600 -0.069 0.000 1.029 440 S CA 0.858 59.005 58.200 -0.088 0.000 0.988 440 S CB -0.329 62.829 63.200 -0.069 0.000 0.838 440 S HN 0.314 nan 8.310 nan 0.000 0.462 441 V N 2.055 121.927 119.914 -0.071 0.000 2.287 441 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 441 V C 2.657 178.721 176.094 -0.049 0.000 1.053 441 V CA 1.833 64.102 62.300 -0.052 0.000 1.027 441 V CB -1.195 30.599 31.823 -0.047 0.000 0.646 441 V HN 0.543 nan 8.190 nan 0.000 0.447 442 A N -0.744 122.039 122.820 -0.062 0.000 1.908 442 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 442 A C 2.568 180.126 177.584 -0.044 0.000 1.181 442 A CA 2.367 54.373 52.037 -0.051 0.000 0.627 442 A CB -0.840 18.123 19.000 -0.062 0.000 0.818 442 A HN 0.508 nan 8.150 nan 0.000 0.445 443 S N -0.402 115.268 115.700 -0.051 0.000 2.356 443 S HA -0.183 4.287 4.470 -0.000 0.000 0.223 443 S C 2.244 176.826 174.600 -0.030 0.000 1.032 443 S CA 2.578 60.754 58.200 -0.039 0.000 1.005 443 S CB -0.805 62.369 63.200 -0.043 0.000 0.867 443 S HN 0.839 nan 8.310 nan 0.000 0.449 444 T N -0.217 114.318 114.554 -0.031 0.000 2.867 444 T HA 0.010 4.360 4.350 -0.000 0.000 0.268 444 T C 1.899 176.587 174.700 -0.020 0.000 1.057 444 T CA 0.836 62.922 62.100 -0.023 0.000 1.136 444 T CB -0.445 68.409 68.868 -0.023 0.000 0.874 444 T HN 0.416 nan 8.240 nan 0.000 0.466 445 R N 1.120 121.607 120.500 -0.021 0.000 2.073 445 R HA -0.022 4.318 4.340 -0.000 0.000 0.234 445 R C 2.619 178.910 176.300 -0.015 0.000 1.134 445 R CA 1.627 57.717 56.100 -0.017 0.000 0.952 445 R CB -0.497 29.793 30.300 -0.018 0.000 0.850 445 R HN 0.408 nan 8.270 nan 0.000 0.433 446 N N -0.051 118.640 118.700 -0.016 0.000 2.142 446 N HA -0.117 4.623 4.740 -0.000 0.000 0.186 446 N C 1.408 176.912 175.510 -0.011 0.000 1.023 446 N CA 1.804 54.847 53.050 -0.013 0.000 0.852 446 N CB -0.172 38.307 38.487 -0.013 0.000 0.998 446 N HN 0.022 nan 8.380 nan 0.000 0.424 447 T N 0.807 115.353 114.554 -0.013 0.000 2.720 447 T HA -0.148 4.202 4.350 -0.000 0.000 0.268 447 T C 1.741 176.435 174.700 -0.009 0.000 1.037 447 T CA 1.126 63.219 62.100 -0.011 0.000 1.144 447 T CB -0.411 68.449 68.868 -0.012 0.000 0.864 447 T HN 0.163 nan 8.240 nan 0.000 0.444 448 L N 1.446 122.663 121.223 -0.010 0.000 2.017 448 L HA 0.028 4.368 4.340 -0.000 0.000 0.208 448 L C 2.353 179.218 176.870 -0.007 0.000 1.073 448 L CA 1.863 56.698 54.840 -0.008 0.000 0.745 448 L CB -0.657 41.397 42.059 -0.009 0.000 0.894 448 L HN 0.095 nan 8.230 nan 0.000 0.432 449 K N -0.940 119.456 120.400 -0.007 0.000 2.032 449 K HA -0.225 4.095 4.320 -0.000 0.000 0.209 449 K C 2.069 178.666 176.600 -0.005 0.000 1.048 449 K CA 2.182 58.465 56.287 -0.006 0.000 0.927 449 K CB -0.199 32.298 32.500 -0.006 0.000 0.712 449 K HN 0.355 nan 8.250 nan 0.000 0.441 450 M N 0.028 119.625 119.600 -0.006 0.000 2.117 450 M HA -0.132 4.348 4.480 -0.000 0.000 0.262 450 M C 2.363 178.660 176.300 -0.004 0.000 1.065 450 M CA 1.541 56.838 55.300 -0.005 0.000 1.114 450 M CB -0.261 32.336 32.600 -0.005 0.000 1.361 450 M HN 0.276 nan 8.290 nan 0.000 0.408 451 A N 0.199 123.017 122.820 -0.005 0.000 1.902 451 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 451 A C 1.984 179.566 177.584 -0.004 0.000 1.181 451 A CA 1.644 53.678 52.037 -0.004 0.000 0.623 451 A CB -0.710 18.287 19.000 -0.005 0.000 0.818 451 A HN 0.570 nan 8.150 nan 0.000 0.443 452 Q N -0.477 119.320 119.800 -0.004 0.000 2.119 452 Q HA -0.165 4.175 4.340 -0.000 0.000 0.201 452 Q C 1.460 177.458 176.000 -0.003 0.000 0.972 452 Q CA 1.364 57.165 55.803 -0.004 0.000 0.847 452 Q CB -0.194 28.542 28.738 -0.004 0.000 0.903 452 Q HN 0.601 nan 8.270 nan 0.000 0.433 453 D N 0.583 120.981 120.400 -0.003 0.000 2.117 453 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 453 D C 1.825 178.124 176.300 -0.002 0.000 0.987 453 D CA 1.364 55.363 54.000 -0.003 0.000 0.829 453 D CB -0.203 40.596 40.800 -0.003 0.000 0.961 453 D HN 0.253 nan 8.370 nan 0.000 0.460 454 A N 0.991 123.809 122.820 -0.002 0.000 1.908 454 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 454 A C 2.136 179.719 177.584 -0.001 0.000 1.181 454 A CA 1.952 53.988 52.037 -0.002 0.000 0.627 454 A CB -0.648 18.351 19.000 -0.002 0.000 0.818 454 A HN 0.290 nan 8.150 nan 0.000 0.445 455 E N -0.469 119.730 120.200 -0.002 0.000 2.077 455 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 455 E C 2.314 178.913 176.600 -0.001 0.000 0.989 455 E CA 1.150 57.549 56.400 -0.002 0.000 0.800 455 E CB -0.175 29.524 29.700 -0.002 0.000 0.746 455 E HN 0.566 nan 8.360 nan 0.000 0.452 456 R N 0.189 120.688 120.500 -0.002 0.000 2.083 456 R HA -0.182 4.158 4.340 -0.000 0.000 0.237 456 R C 2.236 178.535 176.300 -0.002 0.000 1.137 456 R CA 1.456 57.555 56.100 -0.003 0.000 0.951 456 R CB -0.405 29.893 30.300 -0.003 0.000 0.851 456 R HN 0.229 nan 8.270 nan 0.000 0.434 457 A N 0.228 123.047 122.820 -0.002 0.000 1.883 457 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 457 A C 2.386 179.971 177.584 0.001 0.000 1.186 457 A CA 1.882 53.919 52.037 -0.001 0.000 0.624 457 A CB -1.265 17.734 19.000 -0.001 0.000 0.822 457 A HN 0.601 nan 8.150 nan 0.000 0.444 458 G N -1.243 107.558 108.800 0.001 0.000 2.408 458 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.217 458 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.217 458 G C 1.490 176.392 174.900 0.003 0.000 1.150 458 G CA 1.215 46.317 45.100 0.002 0.000 0.776 458 G HN 0.334 nan 8.290 nan 0.000 0.542 459 M N 0.762 120.362 119.600 0.001 0.000 2.175 459 M HA 0.009 4.489 4.480 -0.000 0.000 0.264 459 M C 2.197 178.499 176.300 0.002 0.000 1.063 459 M CA 0.875 56.176 55.300 0.002 0.000 1.119 459 M CB -1.179 31.421 32.600 0.000 0.000 1.377 459 M HN 0.262 nan 8.290 nan 0.000 0.415 460 N N 0.205 118.905 118.700 0.000 0.000 2.166 460 N HA -0.114 4.626 4.740 -0.000 0.000 0.186 460 N C 1.452 176.965 175.510 0.004 0.000 1.019 460 N CA 1.915 54.965 53.050 -0.001 0.000 0.856 460 N CB -0.105 38.380 38.487 -0.004 0.000 0.993 460 N HN 0.242 nan 8.380 nan 0.000 0.426 461 T N 0.708 115.265 114.554 0.006 0.000 2.708 461 T HA -0.045 4.304 4.350 -0.000 0.000 0.266 461 T C 1.886 176.595 174.700 0.015 0.000 1.037 461 T CA 0.978 63.084 62.100 0.010 0.000 1.146 461 T CB -0.274 68.599 68.868 0.008 0.000 0.865 461 T HN 0.170 nan 8.240 nan 0.000 0.435 462 L N 0.558 121.789 121.223 0.012 0.000 2.083 462 L HA -0.017 4.322 4.340 -0.000 0.000 0.209 462 L C 2.968 179.851 176.870 0.022 0.000 1.083 462 L CA 1.299 56.148 54.840 0.015 0.000 0.752 462 L CB -0.912 41.153 42.059 0.011 0.000 0.899 462 L HN 0.357 nan 8.230 nan 0.000 0.433 463 G N -0.394 108.417 108.800 0.020 0.000 2.421 463 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.216 463 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.216 463 G C 1.627 176.556 174.900 0.048 0.000 1.171 463 G CA 0.709 45.824 45.100 0.025 0.000 0.775 463 G HN 0.184 nan 8.290 nan 0.000 0.543 464 M N -0.092 119.533 119.600 0.042 0.000 2.117 464 M HA 0.069 4.549 4.480 -0.000 0.000 0.262 464 M C 2.592 178.946 176.300 0.091 0.000 1.065 464 M CA 1.016 56.358 55.300 0.071 0.000 1.114 464 M CB -0.366 32.260 32.600 0.044 0.000 1.361 464 M HN 0.143 nan 8.290 nan 0.000 0.408 465 L N -0.632 120.623 121.223 0.053 0.000 2.131 465 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 465 L C 2.634 179.526 176.870 0.037 0.000 1.092 465 L CA 1.177 56.040 54.840 0.038 0.000 0.759 465 L CB -1.120 40.952 42.059 0.023 0.000 0.903 465 L HN 0.406 nan 8.230 nan 0.000 0.435 466 G N -1.450 107.379 108.800 0.049 0.000 2.402 466 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.216 466 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.216 466 G C 1.520 176.457 174.900 0.062 0.000 1.162 466 G CA 0.597 45.724 45.100 0.045 0.000 0.777 466 G HN 0.436 nan 8.290 nan 0.000 0.539 467 H N 0.573 119.643 119.070 -0.000 0.000 2.353 467 H HA -0.039 4.517 4.556 -0.000 0.000 0.300 467 H C 2.497 177.825 175.328 -0.000 0.000 1.090 467 H CA 1.802 57.849 56.048 -0.000 0.000 1.327 467 H CB 0.035 29.797 29.762 -0.000 0.000 1.383 467 H HN 0.410 nan 8.280 nan 0.000 0.508 468 Q N -0.069 119.695 119.800 -0.061 0.000 2.167 468 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 468 Q C 2.620 178.557 176.000 -0.104 0.000 0.970 468 Q CA 1.250 56.985 55.803 -0.114 0.000 0.855 468 Q CB 0.031 28.765 28.738 -0.007 0.000 0.911 468 Q HN 0.277 nan 8.270 nan 0.000 0.438 469 S N 0.528 116.192 115.700 -0.060 0.000 2.368 469 S HA -0.186 4.284 4.470 -0.000 0.000 0.225 469 S C 1.779 176.339 174.600 -0.066 0.000 1.030 469 S CA 1.032 59.204 58.200 -0.046 0.000 0.999 469 S CB -0.013 63.175 63.200 -0.021 0.000 0.844 469 S HN 0.275 nan 8.310 nan 0.000 0.459 470 E N 1.038 121.184 120.200 -0.090 0.000 2.077 470 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 470 E C 2.308 178.834 176.600 -0.123 0.000 0.989 470 E CA 1.126 57.471 56.400 -0.093 0.000 0.800 470 E CB -0.469 29.180 29.700 -0.085 0.000 0.746 470 E HN 0.704 nan 8.360 nan 0.000 0.452 471 Q N 0.242 119.921 119.800 -0.201 0.000 2.084 471 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 471 Q C 2.468 178.412 176.000 -0.093 0.000 0.978 471 Q CA 0.982 56.685 55.803 -0.166 0.000 0.844 471 Q CB -0.154 28.453 28.738 -0.218 0.000 0.898 471 Q HN 0.249 nan 8.270 nan 0.000 0.426 472 L N 0.785 121.960 121.223 -0.081 0.000 2.191 472 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 472 L C 2.239 179.086 176.870 -0.039 0.000 1.103 472 L CA 0.532 55.343 54.840 -0.049 0.000 0.769 472 L CB -0.469 41.567 42.059 -0.040 0.000 0.908 472 L HN 0.327 nan 8.230 nan 0.000 0.438 473 N N 0.535 119.210 118.700 -0.043 0.000 2.120 473 N HA -0.217 4.523 4.740 -0.000 0.000 0.188 473 N C 1.679 177.172 175.510 -0.028 0.000 1.024 473 N CA 1.464 54.495 53.050 -0.031 0.000 0.852 473 N CB -0.086 38.383 38.487 -0.030 0.000 1.003 473 N HN 0.319 nan 8.380 nan 0.000 0.424 474 N N 0.454 119.133 118.700 -0.036 0.000 2.142 474 N HA -0.086 4.654 4.740 -0.000 0.000 0.186 474 N C 1.765 177.261 175.510 -0.023 0.000 1.023 474 N CA 0.865 53.898 53.050 -0.028 0.000 0.852 474 N CB -0.148 38.319 38.487 -0.034 0.000 0.998 474 N HN -0.060 nan 8.380 nan 0.000 0.424 475 V N 0.839 120.737 119.914 -0.027 0.000 2.287 475 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 475 V C 2.072 178.157 176.094 -0.016 0.000 1.053 475 V CA 1.907 64.195 62.300 -0.021 0.000 1.027 475 V CB -0.615 31.194 31.823 -0.022 0.000 0.646 475 V HN 0.404 nan 8.190 nan 0.000 0.447 476 E N 0.106 120.296 120.200 -0.017 0.000 2.077 476 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 476 E C 2.327 178.921 176.600 -0.011 0.000 0.989 476 E CA 1.286 57.678 56.400 -0.014 0.000 0.800 476 E CB -0.547 29.144 29.700 -0.014 0.000 0.746 476 E HN 0.653 nan 8.360 nan 0.000 0.452 477 G N 0.824 109.616 108.800 -0.012 0.000 2.418 477 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.217 477 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.217 477 G C 1.269 176.164 174.900 -0.009 0.000 1.158 477 G CA 1.040 46.134 45.100 -0.010 0.000 0.771 477 G HN 0.200 nan 8.290 nan 0.000 0.545 478 N N -0.052 118.642 118.700 -0.009 0.000 2.166 478 N HA 0.000 4.740 4.740 -0.000 0.000 0.186 478 N C 2.212 177.718 175.510 -0.007 0.000 1.019 478 N CA 0.575 53.620 53.050 -0.008 0.000 0.856 478 N CB -0.149 38.333 38.487 -0.008 0.000 0.993 478 N HN 0.243 nan 8.380 nan 0.000 0.426 479 L N 0.684 121.902 121.223 -0.007 0.000 2.046 479 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 479 L C 1.595 178.462 176.870 -0.006 0.000 1.077 479 L CA 0.955 55.791 54.840 -0.006 0.000 0.747 479 L CB -0.386 41.669 42.059 -0.007 0.000 0.896 479 L HN 0.164 nan 8.230 nan 0.000 0.432 480 D N 0.055 120.452 120.400 -0.006 0.000 2.117 480 D HA -0.181 4.459 4.640 -0.000 0.000 0.197 480 D C 2.048 178.345 176.300 -0.004 0.000 0.987 480 D CA 1.048 55.045 54.000 -0.005 0.000 0.829 480 D CB -0.160 40.637 40.800 -0.005 0.000 0.961 480 D HN 0.109 nan 8.370 nan 0.000 0.460 481 L N 0.288 121.508 121.223 -0.005 0.000 2.046 481 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 481 L C 2.160 179.028 176.870 -0.003 0.000 1.077 481 L CA 1.527 56.365 54.840 -0.004 0.000 0.747 481 L CB -0.533 41.524 42.059 -0.004 0.000 0.896 481 L HN -0.002 nan 8.230 nan 0.000 0.432 482 M N -1.052 118.546 119.600 -0.004 0.000 2.213 482 M HA -0.228 4.252 4.480 -0.000 0.000 0.263 482 M C 2.155 178.454 176.300 -0.003 0.000 1.062 482 M CA 1.574 56.872 55.300 -0.003 0.000 1.105 482 M CB -0.230 32.368 32.600 -0.003 0.000 1.385 482 M HN 0.202 nan 8.290 nan 0.000 0.417 483 K N -0.212 120.187 120.400 -0.003 0.000 2.032 483 K HA -0.130 4.190 4.320 -0.000 0.000 0.209 483 K C 1.816 178.415 176.600 -0.002 0.000 1.048 483 K CA 1.349 57.635 56.287 -0.003 0.000 0.927 483 K CB -0.338 32.160 32.500 -0.003 0.000 0.712 483 K HN 0.153 nan 8.250 nan 0.000 0.441 484 V N 1.736 121.649 119.914 -0.003 0.000 2.343 484 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 484 V C 2.199 178.292 176.094 -0.002 0.000 1.051 484 V CA 1.762 64.061 62.300 -0.002 0.000 1.036 484 V CB -0.532 31.290 31.823 -0.002 0.000 0.654 484 V HN 0.357 nan 8.190 nan 0.000 0.451 485 Q N -0.096 119.703 119.800 -0.002 0.000 2.167 485 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 485 Q C 2.077 178.076 176.000 -0.002 0.000 0.970 485 Q CA 1.749 57.551 55.803 -0.002 0.000 0.855 485 Q CB -0.321 28.416 28.738 -0.002 0.000 0.911 485 Q HN 0.734 nan 8.270 nan 0.000 0.438 486 N N 0.385 119.084 118.700 -0.002 0.000 2.244 486 N HA -0.133 4.607 4.740 -0.000 0.000 0.183 486 N C 1.467 176.976 175.510 -0.001 0.000 1.016 486 N CA 0.733 53.782 53.050 -0.002 0.000 0.866 486 N CB 0.121 38.606 38.487 -0.002 0.000 0.980 486 N HN 0.145 nan 8.380 nan 0.000 0.430 487 K N 0.482 120.881 120.400 -0.002 0.000 2.026 487 K HA -0.090 4.230 4.320 -0.000 0.000 0.208 487 K C 1.966 178.565 176.600 -0.001 0.000 1.048 487 K CA 1.003 57.289 56.287 -0.001 0.000 0.929 487 K CB -0.207 32.292 32.500 -0.001 0.000 0.713 487 K HN 0.013 nan 8.250 nan 0.000 0.439 488 V N 1.516 121.430 119.914 -0.001 0.000 2.343 488 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 488 V C 2.390 178.483 176.094 -0.001 0.000 1.051 488 V CA 2.086 64.386 62.300 -0.001 0.000 1.036 488 V CB -0.728 31.095 31.823 -0.001 0.000 0.654 488 V HN 0.379 nan 8.190 nan 0.000 0.451 489 A N -0.257 122.563 122.820 -0.001 0.000 1.933 489 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 489 A C 1.987 179.570 177.584 -0.001 0.000 1.175 489 A CA 1.976 54.012 52.037 -0.001 0.000 0.628 489 A CB -0.637 18.362 19.000 -0.001 0.000 0.814 489 A HN 0.529 nan 8.150 nan 0.000 0.444 490 D N -0.125 120.274 120.400 -0.001 0.000 2.104 490 D HA -0.153 4.487 4.640 -0.000 0.000 0.194 490 D C 1.955 178.255 176.300 -0.001 0.000 0.994 490 D CA 1.694 55.693 54.000 -0.001 0.000 0.830 490 D CB -0.350 40.450 40.800 -0.001 0.000 0.959 490 D HN 0.678 nan 8.370 nan 0.000 0.452 491 E N 0.101 120.300 120.200 -0.001 0.000 2.107 491 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 491 E C 2.026 178.626 176.600 -0.001 0.000 0.982 491 E CA 0.560 56.960 56.400 -0.001 0.000 0.809 491 E CB 0.192 29.892 29.700 -0.001 0.000 0.756 491 E HN 0.100 nan 8.360 nan 0.000 0.459 492 K N 0.614 121.014 120.400 -0.001 0.000 2.057 492 K HA -0.077 4.243 4.320 -0.000 0.000 0.206 492 K C 2.246 178.845 176.600 -0.001 0.000 1.050 492 K CA 0.749 57.036 56.287 -0.001 0.000 0.935 492 K CB -0.538 31.961 32.500 -0.001 0.000 0.715 492 K HN 0.060 nan 8.250 nan 0.000 0.439 493 V N 1.796 121.710 119.914 -0.001 0.000 2.343 493 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 493 V C 2.515 178.609 176.094 -0.001 0.000 1.051 493 V CA 1.888 64.188 62.300 -0.001 0.000 1.036 493 V CB -0.849 30.974 31.823 -0.001 0.000 0.654 493 V HN 0.276 nan 8.190 nan 0.000 0.451 494 A N -0.107 122.713 122.820 -0.001 0.000 1.883 494 A HA -0.313 4.007 4.320 -0.000 0.000 0.217 494 A C 2.300 179.884 177.584 -0.001 0.000 1.186 494 A CA 2.220 54.257 52.037 -0.001 0.000 0.624 494 A CB -0.568 18.432 19.000 -0.001 0.000 0.822 494 A HN 0.649 nan 8.150 nan 0.000 0.444 495 E N -0.230 119.969 120.200 -0.001 0.000 2.077 495 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 495 E C 1.943 178.542 176.600 -0.000 0.000 0.989 495 E CA 1.050 57.450 56.400 -0.000 0.000 0.800 495 E CB -0.250 29.450 29.700 -0.000 0.000 0.746 495 E HN 0.606 nan 8.360 nan 0.000 0.452 496 L N 0.574 121.797 121.223 -0.000 0.000 2.042 496 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 496 L C 2.686 179.556 176.870 -0.000 0.000 1.076 496 L CA 1.424 56.264 54.840 -0.000 0.000 0.749 496 L CB -0.348 41.710 42.059 -0.000 0.000 0.893 496 L HN 0.087 nan 8.230 nan 0.000 0.432 497 K N 0.636 121.036 120.400 -0.000 0.000 2.057 497 K HA -0.216 4.104 4.320 -0.000 0.000 0.207 497 K C 2.066 178.666 176.600 -0.000 0.000 1.049 497 K CA 1.481 57.767 56.287 -0.000 0.000 0.931 497 K CB -0.142 32.358 32.500 -0.000 0.000 0.714 497 K HN 0.061 nan 8.250 nan 0.000 0.440 498 K N -0.001 120.399 120.400 -0.000 0.000 2.147 498 K HA -0.075 4.245 4.320 -0.000 0.000 0.205 498 K C 1.566 178.166 176.600 -0.000 0.000 1.049 498 K CA 1.226 57.513 56.287 -0.000 0.000 0.936 498 K CB -0.017 32.483 32.500 -0.000 0.000 0.722 498 K HN 0.155 nan 8.250 nan 0.000 0.446 499 L N 0.405 121.628 121.223 -0.000 0.000 2.554 499 L HA 0.014 4.354 4.340 -0.000 0.000 0.226 499 L C 0.744 177.614 176.870 -0.000 0.000 1.137 499 L CA 0.073 54.913 54.840 -0.000 0.000 0.863 499 L CB 0.168 42.226 42.059 -0.000 0.000 0.985 499 L HN 0.175 nan 8.230 nan 0.000 0.451 500 Q N 0.000 119.800 119.800 -0.000 0.000 2.315 500 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 500 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 500 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 500 Q HN 0.000 nan 8.270 nan 0.000 0.481