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_G DATA FIRST_RESID 431 DATA SEQUENCE GSIKFTKQSS VASTRNTLKM AQDAERAGMN TLGMLGHQSE QLNNVEGNLD DATA SEQUENCE LMKVQNKVAD EKVAELKKL 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 0.001 0.000 0.000 431 G C 0.000 174.946 174.900 0.077 0.000 0.000 431 G CA 0.000 45.126 45.100 0.042 0.000 0.000 432 S N 0.749 116.483 115.700 0.057 0.000 2.402 432 S HA 0.082 4.552 4.470 0.001 0.000 0.229 432 S C 2.266 176.946 174.600 0.134 0.000 1.021 432 S CA 1.147 59.402 58.200 0.092 0.000 0.974 432 S CB -0.205 63.021 63.200 0.043 0.000 0.800 432 S HN 0.389 nan 8.310 nan 0.000 0.484 433 I N 1.425 122.045 120.570 0.084 0.000 2.179 433 I HA -0.219 3.952 4.170 0.001 0.000 0.242 433 I C 2.508 178.668 176.117 0.072 0.000 1.088 433 I CA 1.254 62.594 61.300 0.068 0.000 1.357 433 I CB -0.287 37.738 38.000 0.041 0.000 1.051 433 I HN 0.243 nan 8.210 nan 0.000 0.409 434 K N 0.994 121.440 120.400 0.077 0.000 2.032 434 K HA -0.274 4.047 4.320 0.001 0.000 0.209 434 K C 2.302 178.953 176.600 0.085 0.000 1.048 434 K CA 1.954 58.281 56.287 0.068 0.000 0.927 434 K CB -0.351 32.191 32.500 0.069 0.000 0.712 434 K HN 0.167 nan 8.250 nan 0.000 0.441 435 F N 1.853 121.803 119.950 0.000 0.000 2.126 435 F HA -0.220 4.307 4.527 0.000 0.000 0.299 435 F C 2.031 177.831 175.800 0.000 0.000 1.096 435 F CA 2.182 60.182 58.000 0.000 0.000 1.255 435 F CB -0.630 38.370 39.000 0.000 0.000 0.997 435 F HN 0.038 nan 8.300 nan 0.000 0.479 436 T N 0.596 115.188 114.554 0.064 0.000 2.708 436 T HA -0.202 4.148 4.350 0.001 0.000 0.266 436 T C 1.925 176.556 174.700 -0.114 0.000 1.037 436 T CA 1.806 63.883 62.100 -0.038 0.000 1.146 436 T CB -0.275 68.631 68.868 0.064 0.000 0.865 436 T HN 0.256 nan 8.240 nan 0.000 0.435 437 K N 0.591 120.953 120.400 -0.063 0.000 2.097 437 K HA -0.132 4.188 4.320 0.001 0.000 0.206 437 K C 2.554 179.092 176.600 -0.103 0.000 1.049 437 K CA 1.179 57.429 56.287 -0.062 0.000 0.933 437 K CB -0.145 32.338 32.500 -0.028 0.000 0.717 437 K HN 0.155 nan 8.250 nan 0.000 0.442 438 Q N 0.883 120.596 119.800 -0.145 0.000 2.119 438 Q HA -0.065 4.275 4.340 0.001 0.000 0.201 438 Q C 1.848 177.712 176.000 -0.226 0.000 0.972 438 Q CA 1.726 57.430 55.803 -0.164 0.000 0.847 438 Q CB -0.070 28.572 28.738 -0.160 0.000 0.903 438 Q HN 0.103 nan 8.270 nan 0.000 0.433 439 S N -0.411 115.073 115.700 -0.359 0.000 2.382 439 S HA -0.115 4.356 4.470 0.001 0.000 0.228 439 S C 2.012 176.510 174.600 -0.170 0.000 1.027 439 S CA 1.153 59.158 58.200 -0.326 0.000 0.991 439 S CB -0.329 62.614 63.200 -0.428 0.000 0.823 439 S HN 0.399 nan 8.310 nan 0.000 0.469 440 S N 0.992 116.612 115.700 -0.135 0.000 2.368 440 S HA -0.049 4.421 4.470 0.001 0.000 0.224 440 S C 2.023 176.583 174.600 -0.067 0.000 1.029 440 S CA 0.859 59.011 58.200 -0.080 0.000 0.988 440 S CB -0.371 62.794 63.200 -0.059 0.000 0.838 440 S HN 0.303 nan 8.310 nan 0.000 0.462 441 V N 1.988 121.859 119.914 -0.073 0.000 2.287 441 V HA -0.250 3.871 4.120 0.001 0.000 0.248 441 V C 2.638 178.700 176.094 -0.054 0.000 1.053 441 V CA 1.860 64.126 62.300 -0.056 0.000 1.027 441 V CB -1.140 30.650 31.823 -0.055 0.000 0.646 441 V HN 0.548 nan 8.190 nan 0.000 0.447 442 A N -0.955 121.823 122.820 -0.070 0.000 1.902 442 A HA -0.248 4.072 4.320 0.001 0.000 0.217 442 A C 2.561 180.117 177.584 -0.047 0.000 1.181 442 A CA 2.306 54.308 52.037 -0.059 0.000 0.623 442 A CB -0.845 18.110 19.000 -0.075 0.000 0.818 442 A HN 0.505 nan 8.150 nan 0.000 0.443 443 S N -0.386 115.283 115.700 -0.052 0.000 2.359 443 S HA -0.191 4.280 4.470 0.001 0.000 0.224 443 S C 2.264 176.847 174.600 -0.028 0.000 1.035 443 S CA 2.643 60.820 58.200 -0.037 0.000 1.018 443 S CB -0.803 62.374 63.200 -0.038 0.000 0.876 443 S HN 0.844 nan 8.310 nan 0.000 0.448 444 T N -0.164 114.372 114.554 -0.030 0.000 2.867 444 T HA -0.016 4.335 4.350 0.001 0.000 0.268 444 T C 1.903 176.591 174.700 -0.020 0.000 1.057 444 T CA 0.939 63.025 62.100 -0.023 0.000 1.136 444 T CB -0.474 68.381 68.868 -0.022 0.000 0.874 444 T HN 0.426 nan 8.240 nan 0.000 0.466 445 R N 1.181 121.667 120.500 -0.022 0.000 2.083 445 R HA -0.053 4.288 4.340 0.001 0.000 0.237 445 R C 2.641 178.932 176.300 -0.016 0.000 1.137 445 R CA 1.724 57.813 56.100 -0.019 0.000 0.951 445 R CB -0.520 29.767 30.300 -0.021 0.000 0.851 445 R HN 0.422 nan 8.270 nan 0.000 0.434 446 N N -0.132 118.557 118.700 -0.017 0.000 2.142 446 N HA -0.113 4.628 4.740 0.001 0.000 0.186 446 N C 1.395 176.898 175.510 -0.011 0.000 1.023 446 N CA 1.737 54.779 53.050 -0.013 0.000 0.852 446 N CB -0.149 38.329 38.487 -0.014 0.000 0.998 446 N HN 0.029 nan 8.380 nan 0.000 0.424 447 T N 0.703 115.250 114.554 -0.012 0.000 2.720 447 T HA -0.137 4.214 4.350 0.001 0.000 0.268 447 T C 1.726 176.421 174.700 -0.009 0.000 1.037 447 T CA 1.092 63.186 62.100 -0.010 0.000 1.144 447 T CB -0.374 68.488 68.868 -0.011 0.000 0.864 447 T HN 0.168 nan 8.240 nan 0.000 0.444 448 L N 1.464 122.681 121.223 -0.010 0.000 2.056 448 L HA 0.061 4.402 4.340 0.001 0.000 0.207 448 L C 2.340 179.206 176.870 -0.007 0.000 1.078 448 L CA 1.828 56.663 54.840 -0.008 0.000 0.749 448 L CB -0.619 41.435 42.059 -0.009 0.000 0.901 448 L HN 0.079 nan 8.230 nan 0.000 0.433 449 K N -0.824 119.571 120.400 -0.008 0.000 2.032 449 K HA -0.212 4.108 4.320 0.001 0.000 0.209 449 K C 2.041 178.638 176.600 -0.005 0.000 1.048 449 K CA 2.052 58.335 56.287 -0.007 0.000 0.927 449 K CB -0.189 32.307 32.500 -0.007 0.000 0.712 449 K HN 0.361 nan 8.250 nan 0.000 0.441 450 M N 0.190 119.787 119.600 -0.006 0.000 2.117 450 M HA -0.131 4.349 4.480 0.001 0.000 0.262 450 M C 2.394 178.691 176.300 -0.004 0.000 1.065 450 M CA 1.570 56.867 55.300 -0.004 0.000 1.114 450 M CB -0.297 32.301 32.600 -0.004 0.000 1.361 450 M HN 0.275 nan 8.290 nan 0.000 0.408 451 A N 0.121 122.939 122.820 -0.004 0.000 1.902 451 A HA -0.219 4.101 4.320 0.001 0.000 0.217 451 A C 1.980 179.562 177.584 -0.003 0.000 1.181 451 A CA 1.629 53.664 52.037 -0.004 0.000 0.623 451 A CB -0.696 18.302 19.000 -0.004 0.000 0.818 451 A HN 0.568 nan 8.150 nan 0.000 0.443 452 Q N -0.610 119.187 119.800 -0.004 0.000 2.119 452 Q HA -0.157 4.183 4.340 0.001 0.000 0.201 452 Q C 1.400 177.398 176.000 -0.003 0.000 0.972 452 Q CA 1.351 57.152 55.803 -0.003 0.000 0.847 452 Q CB -0.151 28.584 28.738 -0.004 0.000 0.903 452 Q HN 0.586 nan 8.270 nan 0.000 0.433 453 D N 0.395 120.793 120.400 -0.003 0.000 2.144 453 D HA -0.104 4.536 4.640 0.001 0.000 0.200 453 D C 1.778 178.077 176.300 -0.002 0.000 0.978 453 D CA 1.204 55.202 54.000 -0.002 0.000 0.833 453 D CB -0.136 40.662 40.800 -0.002 0.000 0.961 453 D HN 0.238 nan 8.370 nan 0.000 0.470 454 A N 0.995 123.814 122.820 -0.002 0.000 1.883 454 A HA -0.238 4.082 4.320 0.001 0.000 0.217 454 A C 2.132 179.716 177.584 -0.001 0.000 1.186 454 A CA 1.902 53.939 52.037 -0.001 0.000 0.624 454 A CB -0.643 18.357 19.000 -0.001 0.000 0.822 454 A HN 0.274 nan 8.150 nan 0.000 0.444 455 E N -0.490 119.709 120.200 -0.001 0.000 2.110 455 E HA -0.227 4.123 4.350 0.001 0.000 0.193 455 E C 2.291 178.891 176.600 -0.001 0.000 0.988 455 E CA 1.068 57.468 56.400 -0.001 0.000 0.804 455 E CB -0.157 29.542 29.700 -0.001 0.000 0.745 455 E HN 0.572 nan 8.360 nan 0.000 0.458 456 R N 0.256 120.755 120.500 -0.001 0.000 2.080 456 R HA -0.187 4.154 4.340 0.001 0.000 0.236 456 R C 2.238 178.538 176.300 -0.001 0.000 1.137 456 R CA 1.519 57.618 56.100 -0.001 0.000 0.943 456 R CB -0.430 29.869 30.300 -0.002 0.000 0.846 456 R HN 0.217 nan 8.270 nan 0.000 0.431 457 A N 0.290 123.110 122.820 -0.000 0.000 1.883 457 A HA -0.110 4.211 4.320 0.001 0.000 0.217 457 A C 2.410 179.995 177.584 0.002 0.000 1.186 457 A CA 1.894 53.932 52.037 0.001 0.000 0.624 457 A CB -1.330 17.670 19.000 0.001 0.000 0.822 457 A HN 0.616 nan 8.150 nan 0.000 0.444 458 G N -1.180 107.622 108.800 0.002 0.000 2.422 458 G HA2 -0.190 3.771 3.960 0.001 0.000 0.218 458 G HA3 -0.190 3.771 3.960 0.001 0.000 0.218 458 G C 1.487 176.389 174.900 0.004 0.000 1.146 458 G CA 1.297 46.399 45.100 0.003 0.000 0.769 458 G HN 0.338 nan 8.290 nan 0.000 0.547 459 M N 0.739 120.340 119.600 0.003 0.000 2.175 459 M HA 0.013 4.493 4.480 0.001 0.000 0.264 459 M C 2.207 178.509 176.300 0.004 0.000 1.063 459 M CA 0.869 56.171 55.300 0.003 0.000 1.119 459 M CB -1.216 31.385 32.600 0.001 0.000 1.377 459 M HN 0.262 nan 8.290 nan 0.000 0.415 460 N N 0.241 118.943 118.700 0.003 0.000 2.120 460 N HA -0.117 4.624 4.740 0.001 0.000 0.188 460 N C 1.457 176.972 175.510 0.008 0.000 1.024 460 N CA 1.975 55.027 53.050 0.003 0.000 0.852 460 N CB -0.185 38.303 38.487 0.001 0.000 1.003 460 N HN 0.248 nan 8.380 nan 0.000 0.424 461 T N 0.885 115.445 114.554 0.009 0.000 2.684 461 T HA -0.074 4.276 4.350 0.001 0.000 0.267 461 T C 1.909 176.619 174.700 0.017 0.000 1.036 461 T CA 1.051 63.159 62.100 0.013 0.000 1.148 461 T CB -0.301 68.573 68.868 0.010 0.000 0.863 461 T HN 0.178 nan 8.240 nan 0.000 0.436 462 L N 0.480 121.711 121.223 0.014 0.000 2.083 462 L HA -0.017 4.324 4.340 0.001 0.000 0.209 462 L C 2.975 179.858 176.870 0.023 0.000 1.083 462 L CA 1.278 56.127 54.840 0.016 0.000 0.752 462 L CB -0.927 41.138 42.059 0.011 0.000 0.899 462 L HN 0.365 nan 8.230 nan 0.000 0.433 463 G N -0.260 108.552 108.800 0.021 0.000 2.446 463 G HA2 -0.286 3.675 3.960 0.001 0.000 0.217 463 G HA3 -0.286 3.675 3.960 0.001 0.000 0.217 463 G C 1.607 176.537 174.900 0.050 0.000 1.168 463 G CA 0.802 45.918 45.100 0.026 0.000 0.771 463 G HN 0.207 nan 8.290 nan 0.000 0.551 464 M N -0.137 119.492 119.600 0.048 0.000 2.175 464 M HA 0.116 4.596 4.480 0.001 0.000 0.264 464 M C 2.586 178.941 176.300 0.092 0.000 1.063 464 M CA 0.900 56.249 55.300 0.082 0.000 1.119 464 M CB -0.342 32.293 32.600 0.058 0.000 1.377 464 M HN 0.130 nan 8.290 nan 0.000 0.415 465 L N -0.448 120.806 121.223 0.052 0.000 2.093 465 L HA -0.109 4.232 4.340 0.001 0.000 0.208 465 L C 2.682 179.571 176.870 0.032 0.000 1.085 465 L CA 1.216 56.076 54.840 0.033 0.000 0.755 465 L CB -1.172 40.899 42.059 0.020 0.000 0.904 465 L HN 0.402 nan 8.230 nan 0.000 0.435 466 G N -1.256 107.572 108.800 0.046 0.000 2.421 466 G HA2 -0.314 3.647 3.960 0.001 0.000 0.216 466 G HA3 -0.314 3.647 3.960 0.001 0.000 0.216 466 G C 1.514 176.452 174.900 0.063 0.000 1.171 466 G CA 0.834 45.961 45.100 0.045 0.000 0.775 466 G HN 0.467 nan 8.290 nan 0.000 0.543 467 H N 0.510 119.579 119.070 -0.001 0.000 2.353 467 H HA -0.039 4.517 4.556 0.001 0.000 0.300 467 H C 2.515 177.843 175.328 -0.000 0.000 1.090 467 H CA 1.764 57.812 56.048 -0.000 0.000 1.327 467 H CB -0.001 29.760 29.762 -0.000 0.000 1.383 467 H HN 0.418 nan 8.280 nan 0.000 0.508 468 Q N 0.056 119.780 119.800 -0.127 0.000 2.167 468 Q HA -0.078 4.262 4.340 0.001 0.000 0.202 468 Q C 2.610 178.535 176.000 -0.125 0.000 0.970 468 Q CA 1.297 56.996 55.803 -0.173 0.000 0.855 468 Q CB 0.175 28.883 28.738 -0.050 0.000 0.911 468 Q HN 0.337 nan 8.270 nan 0.000 0.438 469 S N 0.861 116.519 115.700 -0.070 0.000 2.382 469 S HA -0.160 4.310 4.470 0.001 0.000 0.228 469 S C 1.633 176.196 174.600 -0.062 0.000 1.027 469 S CA 1.126 59.297 58.200 -0.049 0.000 0.991 469 S CB -0.077 63.111 63.200 -0.021 0.000 0.823 469 S HN 0.376 nan 8.310 nan 0.000 0.469 470 E N 0.929 121.083 120.200 -0.077 0.000 2.106 470 E HA -0.167 4.184 4.350 0.001 0.000 0.192 470 E C 2.319 178.860 176.600 -0.098 0.000 0.984 470 E CA 0.925 57.284 56.400 -0.068 0.000 0.806 470 E CB -0.133 29.541 29.700 -0.043 0.000 0.750 470 E HN 0.564 nan 8.360 nan 0.000 0.458 471 Q N 0.438 120.132 119.800 -0.175 0.000 2.079 471 Q HA -0.101 4.239 4.340 0.001 0.000 0.200 471 Q C 2.347 178.291 176.000 -0.092 0.000 0.974 471 Q CA 0.950 56.659 55.803 -0.157 0.000 0.840 471 Q CB -0.036 28.560 28.738 -0.237 0.000 0.898 471 Q HN 0.297 nan 8.270 nan 0.000 0.430 472 L N 0.963 122.136 121.223 -0.083 0.000 2.141 472 L HA -0.181 4.159 4.340 0.001 0.000 0.209 472 L C 2.361 179.208 176.870 -0.039 0.000 1.094 472 L CA 0.780 55.589 54.840 -0.052 0.000 0.763 472 L CB -0.576 41.457 42.059 -0.044 0.000 0.908 472 L HN 0.406 nan 8.230 nan 0.000 0.437 473 N N 0.624 119.300 118.700 -0.040 0.000 2.166 473 N HA -0.241 4.499 4.740 0.001 0.000 0.186 473 N C 1.680 177.175 175.510 -0.025 0.000 1.019 473 N CA 1.493 54.526 53.050 -0.028 0.000 0.856 473 N CB 0.023 38.495 38.487 -0.024 0.000 0.993 473 N HN 0.281 nan 8.380 nan 0.000 0.426 474 N N 0.405 119.086 118.700 -0.031 0.000 2.120 474 N HA -0.097 4.644 4.740 0.001 0.000 0.188 474 N C 1.757 177.255 175.510 -0.021 0.000 1.024 474 N CA 0.927 53.962 53.050 -0.024 0.000 0.852 474 N CB -0.107 38.363 38.487 -0.028 0.000 1.003 474 N HN 0.010 nan 8.380 nan 0.000 0.424 475 V N 0.659 120.558 119.914 -0.025 0.000 2.295 475 V HA -0.190 3.930 4.120 0.001 0.000 0.246 475 V C 2.281 178.366 176.094 -0.016 0.000 1.049 475 V CA 2.012 64.300 62.300 -0.020 0.000 1.024 475 V CB -0.661 31.148 31.823 -0.024 0.000 0.648 475 V HN 0.454 nan 8.190 nan 0.000 0.447 476 E N 0.166 120.356 120.200 -0.017 0.000 2.085 476 E HA -0.193 4.158 4.350 0.001 0.000 0.194 476 E C 2.264 178.858 176.600 -0.010 0.000 0.994 476 E CA 1.435 57.828 56.400 -0.013 0.000 0.801 476 E CB -0.473 29.219 29.700 -0.013 0.000 0.743 476 E HN 0.582 nan 8.360 nan 0.000 0.453 477 G N 0.401 109.194 108.800 -0.011 0.000 2.418 477 G HA2 -0.300 3.661 3.960 0.001 0.000 0.217 477 G HA3 -0.300 3.661 3.960 0.001 0.000 0.217 477 G C 1.308 176.203 174.900 -0.007 0.000 1.158 477 G CA 1.033 46.127 45.100 -0.009 0.000 0.771 477 G HN 0.300 nan 8.290 nan 0.000 0.545 478 N N -0.073 118.622 118.700 -0.008 0.000 2.120 478 N HA -0.002 4.738 4.740 0.001 0.000 0.188 478 N C 2.224 177.730 175.510 -0.006 0.000 1.024 478 N CA 0.537 53.583 53.050 -0.007 0.000 0.852 478 N CB -0.147 38.336 38.487 -0.007 0.000 1.003 478 N HN 0.235 nan 8.380 nan 0.000 0.424 479 L N 0.792 122.010 121.223 -0.007 0.000 2.046 479 L HA -0.180 4.160 4.340 0.001 0.000 0.208 479 L C 1.646 178.512 176.870 -0.005 0.000 1.077 479 L CA 1.027 55.863 54.840 -0.006 0.000 0.747 479 L CB -0.368 41.687 42.059 -0.007 0.000 0.896 479 L HN 0.148 nan 8.230 nan 0.000 0.432 480 D N -0.090 120.307 120.400 -0.005 0.000 2.117 480 D HA -0.175 4.465 4.640 0.001 0.000 0.197 480 D C 2.033 178.331 176.300 -0.004 0.000 0.987 480 D CA 0.980 54.977 54.000 -0.004 0.000 0.829 480 D CB -0.137 40.660 40.800 -0.005 0.000 0.961 480 D HN 0.105 nan 8.370 nan 0.000 0.460 481 L N 0.292 121.513 121.223 -0.004 0.000 2.046 481 L HA -0.088 4.252 4.340 0.001 0.000 0.208 481 L C 2.137 179.005 176.870 -0.003 0.000 1.077 481 L CA 1.496 56.334 54.840 -0.003 0.000 0.747 481 L CB -0.477 41.580 42.059 -0.003 0.000 0.896 481 L HN -0.002 nan 8.230 nan 0.000 0.432 482 M N -0.974 118.624 119.600 -0.003 0.000 2.159 482 M HA -0.231 4.249 4.480 0.001 0.000 0.263 482 M C 2.158 178.456 176.300 -0.003 0.000 1.063 482 M CA 1.722 57.020 55.300 -0.003 0.000 1.110 482 M CB -0.369 32.230 32.600 -0.003 0.000 1.374 482 M HN 0.179 nan 8.290 nan 0.000 0.411 483 K N -0.136 120.263 120.400 -0.003 0.000 2.057 483 K HA -0.082 4.238 4.320 0.001 0.000 0.206 483 K C 1.944 178.543 176.600 -0.002 0.000 1.050 483 K CA 1.209 57.494 56.287 -0.002 0.000 0.935 483 K CB -0.305 32.193 32.500 -0.003 0.000 0.715 483 K HN 0.176 nan 8.250 nan 0.000 0.439 484 V N 1.986 121.898 119.914 -0.002 0.000 2.295 484 V HA -0.271 3.849 4.120 0.001 0.000 0.246 484 V C 2.245 178.338 176.094 -0.002 0.000 1.049 484 V CA 1.756 64.055 62.300 -0.002 0.000 1.024 484 V CB -0.496 31.326 31.823 -0.002 0.000 0.648 484 V HN 0.359 nan 8.190 nan 0.000 0.447 485 Q N -0.230 119.569 119.800 -0.002 0.000 2.167 485 Q HA -0.214 4.127 4.340 0.001 0.000 0.202 485 Q C 2.171 178.170 176.000 -0.001 0.000 0.970 485 Q CA 1.652 57.454 55.803 -0.001 0.000 0.855 485 Q CB -0.303 28.434 28.738 -0.001 0.000 0.911 485 Q HN 0.714 nan 8.270 nan 0.000 0.438 486 N N 1.011 119.710 118.700 -0.002 0.000 2.223 486 N HA -0.156 4.585 4.740 0.001 0.000 0.185 486 N C 1.351 176.861 175.510 -0.001 0.000 1.016 486 N CA 1.181 54.230 53.050 -0.001 0.000 0.863 486 N CB 0.164 38.650 38.487 -0.002 0.000 0.983 486 N HN 0.068 nan 8.380 nan 0.000 0.429 487 K N -0.440 119.959 120.400 -0.001 0.000 2.097 487 K HA -0.038 4.283 4.320 0.001 0.000 0.205 487 K C 1.781 178.381 176.600 -0.001 0.000 1.050 487 K CA 1.070 57.357 56.287 -0.001 0.000 0.938 487 K CB -0.038 32.461 32.500 -0.001 0.000 0.718 487 K HN 0.053 nan 8.250 nan 0.000 0.442 488 V N 1.263 121.177 119.914 -0.001 0.000 2.427 488 V HA -0.240 3.880 4.120 0.001 0.000 0.248 488 V C 2.319 178.413 176.094 -0.001 0.000 1.051 488 V CA 1.987 64.286 62.300 -0.001 0.000 1.048 488 V CB -0.626 31.197 31.823 -0.001 0.000 0.666 488 V HN 0.339 nan 8.190 nan 0.000 0.456 489 A N -0.047 122.773 122.820 -0.001 0.000 1.902 489 A HA -0.246 4.075 4.320 0.001 0.000 0.217 489 A C 1.975 179.558 177.584 -0.001 0.000 1.181 489 A CA 1.950 53.987 52.037 -0.001 0.000 0.623 489 A CB -0.647 18.352 19.000 -0.001 0.000 0.818 489 A HN 0.514 nan 8.150 nan 0.000 0.443 490 D N -0.054 120.346 120.400 -0.001 0.000 2.116 490 D HA -0.168 4.472 4.640 0.001 0.000 0.193 490 D C 1.951 178.251 176.300 -0.001 0.000 0.998 490 D CA 1.757 55.756 54.000 -0.001 0.000 0.836 490 D CB -0.349 40.451 40.800 -0.001 0.000 0.951 490 D HN 0.694 nan 8.370 nan 0.000 0.449 491 E N 0.150 120.350 120.200 -0.001 0.000 2.072 491 E HA -0.097 4.254 4.350 0.001 0.000 0.190 491 E C 2.053 178.653 176.600 -0.001 0.000 0.982 491 E CA 0.602 57.002 56.400 -0.001 0.000 0.803 491 E CB 0.136 29.835 29.700 -0.001 0.000 0.755 491 E HN 0.105 nan 8.360 nan 0.000 0.453 492 K N 0.730 121.130 120.400 -0.001 0.000 2.057 492 K HA -0.101 4.220 4.320 0.001 0.000 0.207 492 K C 2.268 178.868 176.600 -0.000 0.000 1.049 492 K CA 0.781 57.068 56.287 -0.000 0.000 0.931 492 K CB -0.624 31.876 32.500 -0.000 0.000 0.714 492 K HN 0.063 nan 8.250 nan 0.000 0.440 493 V N 1.766 121.680 119.914 -0.001 0.000 2.343 493 V HA -0.243 3.877 4.120 0.001 0.000 0.247 493 V C 2.518 178.611 176.094 -0.000 0.000 1.051 493 V CA 1.961 64.261 62.300 -0.000 0.000 1.036 493 V CB -0.844 30.978 31.823 -0.001 0.000 0.654 493 V HN 0.299 nan 8.190 nan 0.000 0.451 494 A N -0.515 122.305 122.820 -0.000 0.000 1.933 494 A HA -0.257 4.064 4.320 0.001 0.000 0.218 494 A C 2.183 179.767 177.584 -0.000 0.000 1.175 494 A CA 1.945 53.981 52.037 -0.000 0.000 0.628 494 A CB -0.466 18.534 19.000 -0.000 0.000 0.814 494 A HN 0.631 nan 8.150 nan 0.000 0.444 495 E N -0.325 119.875 120.200 -0.000 0.000 2.077 495 E HA -0.140 4.210 4.350 0.001 0.000 0.193 495 E C 1.958 178.558 176.600 -0.000 0.000 0.989 495 E CA 1.065 57.465 56.400 -0.000 0.000 0.800 495 E CB -0.270 29.430 29.700 -0.000 0.000 0.746 495 E HN 0.628 nan 8.360 nan 0.000 0.452 496 L N 0.982 122.205 121.223 -0.000 0.000 2.046 496 L HA -0.219 4.122 4.340 0.001 0.000 0.208 496 L C 2.472 179.342 176.870 -0.000 0.000 1.077 496 L CA 1.246 56.086 54.840 -0.000 0.000 0.747 496 L CB -0.286 41.772 42.059 -0.000 0.000 0.896 496 L HN 0.053 nan 8.230 nan 0.000 0.432 497 K N -0.254 120.146 120.400 -0.000 0.000 2.044 497 K HA -0.211 4.110 4.320 0.001 0.000 0.210 497 K C 2.199 178.799 176.600 -0.000 0.000 1.049 497 K CA 1.278 57.564 56.287 -0.000 0.000 0.927 497 K CB -0.046 32.454 32.500 -0.000 0.000 0.713 497 K HN 0.061 nan 8.250 nan 0.000 0.443 498 K N 0.819 121.218 120.400 -0.000 0.000 2.148 498 K HA -0.001 4.320 4.320 0.001 0.000 0.204 498 K C 1.290 177.890 176.600 -0.000 0.000 1.050 498 K CA 0.746 57.033 56.287 -0.000 0.000 0.942 498 K CB -0.297 32.203 32.500 -0.000 0.000 0.724 498 K HN 0.116 nan 8.250 nan 0.000 0.446 499 L N 0.000 121.223 121.223 -0.000 0.000 2.949 499 L HA 0.000 4.340 4.340 0.001 0.000 0.249 499 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 499 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 499 L HN 0.000 nan 8.230 nan 0.000 0.502