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 1tcz_1_C DATA FIRST_RESID 415 DATA SEQUENCE SDPAHTATAP GGLSAKAPAM TPLMLDTSSR KLVAWDGTTD GAAVGILAVA DATA SEQUENCE ADQTSTTLTF YKSGTFRYED VLWPEAASDE TKKRTAFAGT AISIV 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 415 S HA 0.000 nan 4.470 nan 0.000 0.327 415 S C 0.000 174.540 174.600 -0.099 0.000 1.055 415 S CA 0.000 58.160 58.200 -0.066 0.000 1.107 415 S CB 0.000 63.162 63.200 -0.064 0.000 0.593 416 D N 2.673 123.017 120.400 -0.094 0.000 2.927 416 D HA -0.068 5.124 4.640 0.920 0.000 0.236 416 D C -2.509 173.664 176.300 -0.213 0.000 1.163 416 D CA 0.694 54.618 54.000 -0.128 0.000 0.801 416 D CB -0.773 39.956 40.800 -0.119 0.000 0.975 416 D HN 0.423 nan 8.370 nan 0.000 0.413 417 P HA 0.362 nan 4.420 nan 0.000 0.269 417 P C -0.807 176.199 177.300 -0.491 0.000 1.209 417 P CA -0.308 62.571 63.100 -0.368 0.000 0.776 417 P CB 1.050 32.512 31.700 -0.398 0.000 0.876 418 A N 3.092 125.700 122.820 -0.353 0.000 2.391 418 A HA 0.256 5.128 4.320 0.920 0.000 0.316 418 A C -0.142 177.434 177.584 -0.014 0.000 1.381 418 A CA -0.356 51.572 52.037 -0.183 0.000 0.998 418 A CB -0.613 18.255 19.000 -0.221 0.000 1.147 418 A HN 0.496 nan 8.150 nan 0.000 0.545 419 H N 1.756 120.905 119.070 0.132 0.000 2.525 419 H HA 0.397 5.505 4.556 0.920 0.000 0.339 419 H C 0.865 176.226 175.328 0.055 0.000 1.109 419 H CA 0.539 56.631 56.048 0.073 0.000 1.352 419 H CB 1.287 31.056 29.762 0.011 0.000 1.461 419 H HN 0.709 nan 8.280 nan 0.000 0.533 420 T N -0.668 113.928 114.554 0.069 0.000 2.923 420 T HA 0.815 5.716 4.350 0.920 0.000 0.281 420 T C 0.125 174.638 174.700 -0.312 0.000 0.995 420 T CA -0.731 61.257 62.100 -0.187 0.000 0.985 420 T CB 1.926 70.650 68.868 -0.240 0.000 1.114 420 T HN 0.736 nan 8.240 nan 0.000 0.548 421 A N 0.515 122.978 122.820 -0.596 0.000 2.581 421 A HA 0.868 5.740 4.320 0.920 0.000 0.290 421 A C -0.321 176.941 177.584 -0.537 0.000 1.119 421 A CA -0.753 50.909 52.037 -0.625 0.000 0.670 421 A CB 1.175 19.620 19.000 -0.926 0.000 1.280 421 A HN 1.454 nan 8.150 nan 0.000 0.425 422 T N -1.895 112.547 114.554 -0.186 0.000 2.903 422 T HA 0.972 5.874 4.350 0.920 0.000 0.299 422 T C -0.425 174.418 174.700 0.238 0.000 1.093 422 T CA -0.082 62.059 62.100 0.067 0.000 1.002 422 T CB 1.601 70.478 68.868 0.016 0.000 1.127 422 T HN 2.482 nan 8.240 nan 0.000 0.488 423 A N 1.751 124.732 122.820 0.268 0.000 2.586 423 A HA 0.817 5.689 4.320 0.920 0.000 0.291 423 A C -3.333 174.305 177.584 0.090 0.000 1.062 423 A CA -1.573 50.571 52.037 0.178 0.000 0.666 423 A CB 0.506 19.633 19.000 0.212 0.000 1.281 423 A HN 0.637 nan 8.150 nan 0.000 0.421 424 P HA 0.348 nan 4.420 nan 0.000 0.265 424 P C 0.199 177.501 177.300 0.003 0.000 1.193 424 P CA 0.680 63.793 63.100 0.022 0.000 0.765 424 P CB 0.797 32.506 31.700 0.015 0.000 0.823 425 G N 1.342 110.144 108.800 0.002 0.000 2.420 425 G HA2 0.536 5.048 3.960 0.920 0.000 0.331 425 G HA3 0.536 5.048 3.960 0.920 0.000 0.331 425 G C 0.029 174.924 174.900 -0.009 0.000 1.168 425 G CA -0.906 44.188 45.100 -0.010 0.000 0.936 425 G HN 0.535 nan 8.290 nan 0.000 0.479 426 G N 1.018 109.810 108.800 -0.013 0.000 4.543 426 G HA2 0.382 4.894 3.960 0.920 0.000 0.286 426 G HA3 0.382 4.894 3.960 0.920 0.000 0.286 426 G C 0.386 175.282 174.900 -0.007 0.000 1.112 426 G CA -0.441 44.654 45.100 -0.008 0.000 0.870 426 G HN 0.520 nan 8.290 nan 0.000 0.540 427 L N 1.120 122.339 121.223 -0.007 0.000 2.499 427 L HA 0.152 5.044 4.340 0.920 0.000 0.281 427 L C 1.636 178.504 176.870 -0.003 0.000 1.234 427 L CA 0.245 55.083 54.840 -0.004 0.000 0.839 427 L CB 1.100 43.157 42.059 -0.004 0.000 1.104 427 L HN 0.299 nan 8.230 nan 0.000 0.500 428 S N -0.399 115.299 115.700 -0.003 0.000 2.559 428 S HA 0.591 5.613 4.470 0.920 0.000 0.226 428 S C 0.155 174.753 174.600 -0.003 0.000 1.000 428 S CA 0.067 58.264 58.200 -0.003 0.000 0.948 428 S CB 0.586 63.784 63.200 -0.004 0.000 0.870 428 S HN 0.768 nan 8.310 nan 0.000 0.497 429 A N 1.070 123.888 122.820 -0.003 0.000 2.511 429 A HA 0.613 5.485 4.320 0.920 0.000 0.293 429 A C -1.486 176.097 177.584 -0.001 0.000 1.098 429 A CA -1.103 50.933 52.037 -0.002 0.000 0.643 429 A CB 0.489 19.488 19.000 -0.003 0.000 1.302 429 A HN 0.199 nan 8.150 nan 0.000 0.446 430 K N -0.033 120.366 120.400 -0.001 0.000 2.414 430 K HA 0.456 5.327 4.320 0.920 0.000 0.272 430 K C -0.112 176.488 176.600 -0.000 0.000 0.993 430 K CA 0.767 57.053 56.287 -0.001 0.000 0.964 430 K CB 0.756 33.256 32.500 -0.000 0.000 0.925 430 K HN 1.021 nan 8.250 nan 0.000 0.487 431 A N 4.351 127.171 122.820 -0.000 0.000 2.414 431 A HA 0.409 5.281 4.320 0.920 0.000 0.286 431 A C -2.529 175.053 177.584 -0.002 0.000 1.073 431 A CA -1.542 50.495 52.037 -0.000 0.000 0.727 431 A CB 0.937 19.938 19.000 0.001 0.000 1.215 431 A HN 0.438 nan 8.150 nan 0.000 0.430 432 P HA 0.411 nan 4.420 nan 0.000 0.274 432 P C 0.268 177.564 177.300 -0.007 0.000 1.256 432 P CA -0.067 63.031 63.100 -0.004 0.000 0.795 432 P CB 0.921 32.618 31.700 -0.005 0.000 1.038 433 A N 2.157 124.976 122.820 -0.002 0.000 2.520 433 A HA 0.317 5.189 4.320 0.920 0.000 0.235 433 A C 1.022 178.603 177.584 -0.004 0.000 1.065 433 A CA 0.384 52.424 52.037 0.006 0.000 0.764 433 A CB -0.775 18.241 19.000 0.026 0.000 1.002 433 A HN 0.695 nan 8.150 nan 0.000 0.502 434 M N -0.489 119.106 119.600 -0.008 0.000 3.008 434 M HA -0.119 4.913 4.480 0.920 0.000 0.213 434 M C 0.325 176.536 176.300 -0.148 0.000 0.575 434 M CA 1.162 56.409 55.300 -0.089 0.000 0.809 434 M CB -3.171 29.375 32.600 -0.091 0.000 2.887 434 M HN 0.715 nan 8.290 nan 0.000 0.325 435 T N 2.499 117.006 114.554 -0.078 0.000 2.749 435 T HA 0.457 5.359 4.350 0.920 0.000 0.295 435 T C -2.185 172.506 174.700 -0.015 0.000 0.936 435 T CA -0.842 61.229 62.100 -0.049 0.000 1.060 435 T CB 1.271 70.136 68.868 -0.006 0.000 0.904 435 T HN 0.020 nan 8.240 nan 0.000 0.500 436 P HA 0.249 nan 4.420 nan 0.000 0.268 436 P C -0.712 176.696 177.300 0.180 0.000 1.205 436 P CA -0.137 63.069 63.100 0.176 0.000 0.771 436 P CB 0.515 32.423 31.700 0.346 0.000 0.858 437 L N 3.181 124.473 121.223 0.115 0.000 2.319 437 L HA 0.699 5.591 4.340 0.920 0.000 0.267 437 L C 0.386 177.264 176.870 0.014 0.000 1.011 437 L CA -0.886 53.978 54.840 0.040 0.000 0.818 437 L CB 1.567 43.560 42.059 -0.111 0.000 1.316 437 L HN 0.383 nan 8.230 nan 0.000 0.432 438 M N 0.518 120.137 119.600 0.032 0.000 2.704 438 M HA 0.605 5.637 4.480 0.920 0.000 0.284 438 M C -1.765 174.526 176.300 -0.016 0.000 1.275 438 M CA -0.899 54.411 55.300 0.017 0.000 0.811 438 M CB 2.217 34.918 32.600 0.168 0.000 1.741 438 M HN 0.298 nan 8.290 nan 0.000 0.458 439 L N 1.459 122.674 121.223 -0.015 0.000 2.334 439 L HA 0.343 5.235 4.340 0.920 0.000 0.277 439 L C -0.123 176.750 176.870 0.005 0.000 1.075 439 L CA -0.565 54.263 54.840 -0.021 0.000 0.804 439 L CB 1.040 43.086 42.059 -0.021 0.000 1.174 439 L HN 0.734 nan 8.230 nan 0.000 0.438 440 D N 1.666 122.065 120.400 -0.001 0.000 2.371 440 D HA -0.038 5.154 4.640 0.920 0.000 0.256 440 D C 1.193 177.497 176.300 0.007 0.000 1.193 440 D CA -0.075 53.929 54.000 0.006 0.000 0.881 440 D CB 1.524 42.324 40.800 -0.000 0.000 1.143 440 D HN 0.711 nan 8.370 nan 0.000 0.473 441 T N 0.597 115.158 114.554 0.012 0.000 2.977 441 T HA -0.147 4.755 4.350 0.920 0.000 0.271 441 T C 1.689 176.393 174.700 0.007 0.000 1.105 441 T CA 1.164 63.270 62.100 0.011 0.000 1.116 441 T CB 0.172 69.048 68.868 0.014 0.000 0.878 441 T HN 0.232 nan 8.240 nan 0.000 0.509 442 S N 1.452 117.155 115.700 0.005 0.000 2.370 442 S HA -0.002 5.020 4.470 0.920 0.000 0.214 442 S C 2.341 176.943 174.600 0.003 0.000 1.033 442 S CA 0.915 59.117 58.200 0.004 0.000 0.941 442 S CB -0.489 62.713 63.200 0.003 0.000 0.886 442 S HN 0.746 nan 8.310 nan 0.000 0.521 443 S N 0.549 116.250 115.700 0.001 0.000 2.458 443 S HA 0.225 5.247 4.470 0.920 0.000 0.223 443 S C 0.769 175.369 174.600 -0.000 0.000 1.019 443 S CA 0.266 58.467 58.200 0.001 0.000 0.937 443 S CB -0.366 62.834 63.200 -0.001 0.000 0.788 443 S HN 0.582 nan 8.310 nan 0.000 0.511 444 R N 0.442 120.941 120.500 -0.002 0.000 3.872 444 R HA -0.093 4.799 4.340 0.920 0.000 0.341 444 R C -0.740 175.552 176.300 -0.012 0.000 1.172 444 R CA 0.824 56.921 56.100 -0.005 0.000 0.901 444 R CB -2.125 28.175 30.300 0.000 0.000 1.422 444 R HN 0.519 nan 8.270 nan 0.000 0.523 445 K N 0.921 121.313 120.400 -0.014 0.000 2.090 445 K HA 0.407 5.278 4.320 0.920 0.000 0.250 445 K C 0.621 177.195 176.600 -0.043 0.000 1.004 445 K CA -0.604 55.669 56.287 -0.022 0.000 0.919 445 K CB 0.643 33.135 32.500 -0.014 0.000 1.045 445 K HN -0.018 nan 8.250 nan 0.000 0.471 446 L N 2.168 123.349 121.223 -0.070 0.000 2.380 446 L HA 0.241 5.133 4.340 0.920 0.000 0.273 446 L C -0.006 176.826 176.870 -0.064 0.000 1.138 446 L CA -0.358 54.414 54.840 -0.113 0.000 0.832 446 L CB 0.772 42.707 42.059 -0.208 0.000 1.124 446 L HN 0.422 nan 8.230 nan 0.000 0.454 447 V N 0.228 120.116 119.914 -0.043 0.000 3.181 447 V HA 0.813 5.485 4.120 0.920 0.000 0.308 447 V C -0.137 175.968 176.094 0.018 0.000 1.214 447 V CA -1.150 61.144 62.300 -0.010 0.000 1.053 447 V CB 1.572 33.396 31.823 0.003 0.000 1.069 447 V HN 0.780 nan 8.190 nan 0.000 0.441 448 A N 0.973 123.813 122.820 0.033 0.000 2.477 448 A HA 0.431 5.303 4.320 0.920 0.000 0.246 448 A C -0.450 177.218 177.584 0.141 0.000 1.078 448 A CA -0.041 52.040 52.037 0.074 0.000 0.770 448 A CB -0.187 18.840 19.000 0.046 0.000 1.011 448 A HN 1.453 nan 8.150 nan 0.000 0.494 449 W N 3.191 124.484 121.300 -0.011 0.000 2.210 449 W HA 0.269 5.487 4.660 0.930 0.000 0.330 449 W C 0.431 176.957 176.519 0.010 0.000 1.334 449 W CA 0.070 57.411 57.345 -0.006 0.000 1.227 449 W CB 0.459 29.919 29.460 0.001 0.000 1.178 449 W HN 0.853 nan 8.180 nan 0.000 0.560 450 D N 2.448 122.646 120.400 -0.337 0.000 2.312 450 D HA 0.024 5.216 4.640 0.920 0.000 0.211 450 D C 1.791 177.633 176.300 -0.763 0.000 0.964 450 D CA 1.039 54.790 54.000 -0.416 0.000 0.877 450 D CB -0.476 40.173 40.800 -0.251 0.000 0.924 450 D HN 0.769 nan 8.370 nan 0.000 0.515 451 G N -0.522 107.202 108.800 -1.793 0.000 2.179 451 G HA2 -0.331 4.181 3.960 0.920 0.000 0.260 451 G HA3 -0.331 4.181 3.960 0.920 0.000 0.260 451 G C 1.088 175.371 174.900 -1.028 0.000 0.977 451 G CA 1.231 45.174 45.100 -1.928 0.000 0.641 451 G HN 0.710 nan 8.290 nan 0.000 0.533 452 T N -3.959 110.201 114.554 -0.656 0.000 2.964 452 T HA 0.330 5.232 4.350 0.920 0.000 0.250 452 T C 0.886 175.564 174.700 -0.038 0.000 0.982 452 T CA 1.144 63.102 62.100 -0.237 0.000 0.959 452 T CB 0.498 69.260 68.868 -0.176 0.000 1.141 452 T HN 0.388 nan 8.240 nan 0.000 0.494 453 T N 4.019 118.597 114.554 0.040 0.000 2.727 453 T HA 0.299 5.201 4.350 0.920 0.000 0.295 453 T C -0.698 174.197 174.700 0.325 0.000 0.915 453 T CA -0.466 61.737 62.100 0.172 0.000 1.066 453 T CB 0.445 69.415 68.868 0.170 0.000 0.891 453 T HN 0.239 nan 8.240 nan 0.000 0.516 454 D N 2.593 123.106 120.400 0.188 0.000 2.493 454 D HA 0.261 5.453 4.640 0.920 0.000 0.240 454 D C 1.506 177.857 176.300 0.084 0.000 1.142 454 D CA 1.012 55.102 54.000 0.151 0.000 0.872 454 D CB 0.468 41.316 40.800 0.080 0.000 1.173 454 D HN 0.848 nan 8.370 nan 0.000 0.467 455 G N 1.975 110.776 108.800 0.001 0.000 2.166 455 G HA2 -0.339 4.173 3.960 0.920 0.000 0.260 455 G HA3 -0.339 4.173 3.960 0.920 0.000 0.260 455 G C 1.050 175.877 174.900 -0.121 0.000 0.986 455 G CA 0.701 45.747 45.100 -0.090 0.000 0.683 455 G HN 0.704 nan 8.290 nan 0.000 0.527 456 A N -0.509 122.257 122.820 -0.090 0.000 2.169 456 A HA 0.706 5.578 4.320 0.920 0.000 0.212 456 A C 1.717 179.134 177.584 -0.279 0.000 1.153 456 A CA 1.649 53.643 52.037 -0.071 0.000 0.756 456 A CB -0.103 18.989 19.000 0.153 0.000 0.813 456 A HN 2.058 nan 8.150 nan 0.000 0.471 457 A N 0.158 122.539 122.820 -0.731 0.000 2.488 457 A HA 0.425 5.297 4.320 0.920 0.000 0.249 457 A C 1.008 178.385 177.584 -0.346 0.000 1.083 457 A CA 0.480 52.022 52.037 -0.826 0.000 0.768 457 A CB 0.190 18.203 19.000 -1.645 0.000 1.017 457 A HN 1.198 nan 8.150 nan 0.000 0.496 458 V N 0.186 120.039 119.914 -0.101 0.000 3.548 458 V HA 0.651 5.323 4.120 0.920 0.000 0.279 458 V C 0.646 176.844 176.094 0.173 0.000 1.446 458 V CA 0.652 62.974 62.300 0.038 0.000 1.023 458 V CB -0.463 31.340 31.823 -0.033 0.000 0.820 458 V HN 1.599 nan 8.190 nan 0.000 0.438 459 G N -0.132 108.802 108.800 0.224 0.000 2.495 459 G HA2 0.642 5.154 3.960 0.920 0.000 0.294 459 G HA3 0.642 5.154 3.960 0.920 0.000 0.294 459 G C -2.033 172.952 174.900 0.142 0.000 1.397 459 G CA -0.701 44.533 45.100 0.224 0.000 0.790 459 G HN 0.157 nan 8.290 nan 0.000 0.486 460 I N 0.699 121.294 120.570 0.042 0.000 2.447 460 I HA 0.294 5.016 4.170 0.920 0.000 0.287 460 I C -0.338 175.814 176.117 0.059 0.000 1.023 460 I CA -0.806 60.449 61.300 -0.075 0.000 1.083 460 I CB 1.957 39.676 38.000 -0.468 0.000 1.245 460 I HN 0.433 nan 8.210 nan 0.000 0.434 461 L N 6.142 127.380 121.223 0.025 0.000 2.559 461 L HA 0.085 4.977 4.340 0.920 0.000 0.274 461 L C 1.063 177.915 176.870 -0.029 0.000 1.205 461 L CA 0.899 55.753 54.840 0.023 0.000 0.907 461 L CB 1.041 43.101 42.059 0.001 0.000 1.153 461 L HN 0.802 nan 8.230 nan 0.000 0.490 462 A N 4.587 127.305 122.820 -0.169 0.000 2.140 462 A HA 0.378 5.250 4.320 0.920 0.000 0.209 462 A C 0.287 177.782 177.584 -0.149 0.000 1.181 462 A CA 0.357 52.179 52.037 -0.359 0.000 0.824 462 A CB 0.259 18.660 19.000 -0.998 0.000 0.879 462 A HN 0.458 nan 8.150 nan 0.000 0.480 463 V N 0.402 120.259 119.914 -0.095 0.000 2.531 463 V HA 0.628 5.299 4.120 0.920 0.000 0.301 463 V C 0.421 176.502 176.094 -0.022 0.000 1.034 463 V CA -1.041 61.230 62.300 -0.048 0.000 0.865 463 V CB 1.064 32.857 31.823 -0.051 0.000 0.995 463 V HN 0.469 nan 8.190 nan 0.000 0.424 464 A N 3.550 126.363 122.820 -0.012 0.000 2.561 464 A HA 0.646 5.518 4.320 0.920 0.000 0.234 464 A C 0.484 178.065 177.584 -0.005 0.000 1.055 464 A CA 0.960 52.994 52.037 -0.006 0.000 0.756 464 A CB 0.063 19.062 19.000 -0.002 0.000 0.986 464 A HN 1.787 nan 8.150 nan 0.000 0.505 465 A N 2.087 124.905 122.820 -0.003 0.000 2.567 465 A HA 0.841 5.713 4.320 0.920 0.000 0.289 465 A C -0.829 176.755 177.584 -0.001 0.000 1.177 465 A CA 0.015 52.051 52.037 -0.001 0.000 0.694 465 A CB 1.268 20.269 19.000 0.001 0.000 1.292 465 A HN 1.244 nan 8.150 nan 0.000 0.425 466 D N -2.646 117.753 120.400 -0.001 0.000 2.921 466 D HA 0.305 5.497 4.640 0.920 0.000 0.329 466 D C 0.706 177.006 176.300 -0.001 0.000 1.293 466 D CA 0.042 54.041 54.000 -0.001 0.000 0.964 466 D CB -0.048 40.752 40.800 -0.001 0.000 1.435 466 D HN 0.322 nan 8.370 nan 0.000 0.548 467 Q N -0.149 119.651 119.800 -0.001 0.000 2.364 467 Q HA -0.101 4.791 4.340 0.920 0.000 0.209 467 Q C 1.255 177.255 176.000 -0.001 0.000 0.977 467 Q CA 2.255 58.057 55.803 -0.001 0.000 0.885 467 Q CB -1.279 27.458 28.738 -0.002 0.000 0.941 467 Q HN 0.682 nan 8.270 nan 0.000 0.464 468 T N -2.722 111.832 114.554 -0.000 0.000 3.065 468 T HA 0.156 5.058 4.350 0.920 0.000 0.252 468 T C 0.566 175.266 174.700 0.001 0.000 1.099 468 T CA -0.037 62.063 62.100 0.000 0.000 1.063 468 T CB -0.052 68.816 68.868 0.000 0.000 0.948 468 T HN 0.123 nan 8.240 nan 0.000 0.506 469 S N 3.038 118.739 115.700 0.001 0.000 2.443 469 S HA 0.228 5.249 4.470 0.920 0.000 0.284 469 S C 1.612 176.215 174.600 0.005 0.000 1.206 469 S CA -0.021 58.181 58.200 0.003 0.000 1.074 469 S CB 0.958 64.160 63.200 0.004 0.000 0.963 469 S HN 0.707 nan 8.310 nan 0.000 0.501 470 T N -0.245 114.312 114.554 0.006 0.000 2.951 470 T HA -0.004 4.898 4.350 0.920 0.000 0.268 470 T C 0.917 175.624 174.700 0.013 0.000 1.073 470 T CA 0.869 62.974 62.100 0.007 0.000 1.134 470 T CB -0.356 68.516 68.868 0.007 0.000 0.884 470 T HN 0.673 nan 8.240 nan 0.000 0.479 471 T N -0.254 114.310 114.554 0.017 0.000 2.909 471 T HA 0.711 5.613 4.350 0.920 0.000 0.299 471 T C -0.944 173.778 174.700 0.037 0.000 1.073 471 T CA -1.147 60.971 62.100 0.031 0.000 0.999 471 T CB 1.890 70.778 68.868 0.032 0.000 1.098 471 T HN 0.232 nan 8.240 nan 0.000 0.477 472 L N 1.389 122.653 121.223 0.068 0.000 2.333 472 L HA 0.671 5.563 4.340 0.920 0.000 0.269 472 L C -0.066 176.895 176.870 0.153 0.000 1.010 472 L CA -1.051 53.839 54.840 0.083 0.000 0.818 472 L CB 2.439 44.537 42.059 0.065 0.000 1.306 472 L HN 0.737 nan 8.230 nan 0.000 0.430 473 T N 2.541 117.147 114.554 0.087 0.000 2.771 473 T HA 0.657 5.558 4.350 0.920 0.000 0.281 473 T C -0.710 174.011 174.700 0.033 0.000 0.982 473 T CA -0.279 61.830 62.100 0.014 0.000 0.978 473 T CB 0.573 69.393 68.868 -0.081 0.000 0.930 473 T HN 0.401 nan 8.240 nan 0.000 0.447 474 F N 0.413 120.253 119.950 -0.183 0.000 2.626 474 F HA 0.727 5.800 4.527 0.911 0.000 0.311 474 F C -1.442 174.223 175.800 -0.224 0.000 1.088 474 F CA -1.882 55.985 58.000 -0.222 0.000 0.949 474 F CB 0.979 39.921 39.000 -0.097 0.000 1.322 474 F HN 0.390 nan 8.300 nan 0.000 0.461 475 Y N 1.446 121.765 120.300 0.031 0.000 2.319 475 Y HA 0.313 5.411 4.550 0.914 0.000 0.328 475 Y C 1.054 176.978 175.900 0.040 0.000 1.133 475 Y CA -0.346 57.730 58.100 -0.039 0.000 1.265 475 Y CB 1.426 39.859 38.460 -0.045 0.000 1.218 475 Y HN 0.706 nan 8.280 nan 0.000 0.508 476 K N -0.230 120.255 120.400 0.142 0.000 2.402 476 K HA 0.356 5.228 4.320 0.920 0.000 0.204 476 K C -0.289 176.420 176.600 0.181 0.000 1.056 476 K CA -0.001 56.391 56.287 0.175 0.000 1.069 476 K CB 0.562 33.103 32.500 0.067 0.000 0.888 476 K HN 0.497 nan 8.250 nan 0.000 0.546 477 S N -1.130 114.696 115.700 0.210 0.000 2.643 477 S HA 0.783 5.804 4.470 0.920 0.000 0.270 477 S C -0.241 174.441 174.600 0.138 0.000 1.166 477 S CA -0.320 57.974 58.200 0.157 0.000 0.815 477 S CB 1.490 64.781 63.200 0.150 0.000 1.139 477 S HN 0.649 nan 8.310 nan 0.000 0.472 478 G N -0.153 108.637 108.800 -0.018 0.000 2.479 478 G HA2 0.296 4.808 3.960 0.920 0.000 0.686 478 G HA3 0.296 4.808 3.960 0.920 0.000 0.686 478 G C -0.859 173.825 174.900 -0.359 0.000 1.295 478 G CA -0.363 44.566 45.100 -0.284 0.000 0.922 478 G HN 1.271 nan 8.290 nan 0.000 0.582 479 T N 0.875 115.040 114.554 -0.649 0.000 2.792 479 T HA 0.685 5.587 4.350 0.920 0.000 0.280 479 T C -0.825 173.400 174.700 -0.791 0.000 0.990 479 T CA -0.052 61.780 62.100 -0.447 0.000 0.960 479 T CB 0.779 69.497 68.868 -0.250 0.000 0.939 479 T HN 0.509 nan 8.240 nan 0.000 0.439 480 F N 1.508 121.377 119.950 -0.136 0.000 2.532 480 F HA 0.530 5.622 4.527 0.942 0.000 0.321 480 F C 0.858 176.653 175.800 -0.009 0.000 1.089 480 F CA -1.357 56.561 58.000 -0.136 0.000 0.926 480 F CB 1.396 40.256 39.000 -0.234 0.000 1.168 480 F HN 0.200 nan 8.300 nan 0.000 0.459 481 R N 1.437 122.023 120.500 0.143 0.000 2.389 481 R HA 0.043 4.935 4.340 0.920 0.000 0.295 481 R C 0.628 177.100 176.300 0.288 0.000 1.075 481 R CA -0.350 55.857 56.100 0.180 0.000 1.005 481 R CB 0.402 30.768 30.300 0.110 0.000 0.987 481 R HN 0.786 nan 8.270 nan 0.000 0.452 482 Y N 3.367 123.817 120.300 0.250 0.000 2.181 482 Y HA -0.302 4.773 4.550 0.875 0.000 0.284 482 Y C 2.133 178.281 175.900 0.412 0.000 1.179 482 Y CA 2.331 60.675 58.100 0.408 0.000 1.179 482 Y CB 0.140 38.769 38.460 0.282 0.000 0.973 482 Y HN 0.656 nan 8.280 nan 0.000 0.519 483 E N -1.125 119.206 120.200 0.219 0.000 2.371 483 E HA -0.126 4.776 4.350 0.920 0.000 0.194 483 E C 0.904 177.526 176.600 0.037 0.000 1.012 483 E CA 1.200 57.649 56.400 0.082 0.000 0.860 483 E CB -0.284 29.487 29.700 0.119 0.000 0.811 483 E HN 0.496 nan 8.360 nan 0.000 0.502 484 D N 0.997 121.424 120.400 0.044 0.000 2.271 484 D HA 0.046 5.238 4.640 0.920 0.000 0.206 484 D C 0.408 176.650 176.300 -0.097 0.000 0.967 484 D CA 0.216 54.216 54.000 -0.000 0.000 0.867 484 D CB 0.445 41.267 40.800 0.036 0.000 0.960 484 D HN -0.007 nan 8.370 nan 0.000 0.509 485 V N 2.157 121.945 119.914 -0.210 0.000 2.555 485 V HA 0.041 4.713 4.120 0.920 0.000 0.286 485 V C 0.800 176.533 176.094 -0.602 0.000 1.044 485 V CA -0.169 61.797 62.300 -0.557 0.000 1.026 485 V CB 1.254 32.423 31.823 -1.090 0.000 0.981 485 V HN 0.047 nan 8.190 nan 0.000 0.480 486 L N 5.486 126.465 121.223 -0.408 0.000 2.422 486 L HA 0.264 5.156 4.340 0.920 0.000 0.256 486 L C -0.189 176.600 176.870 -0.135 0.000 1.202 486 L CA -0.216 54.505 54.840 -0.199 0.000 1.119 486 L CB -0.319 41.684 42.059 -0.094 0.000 1.383 486 L HN 0.655 nan 8.230 nan 0.000 0.411 487 W N 3.249 124.567 121.300 0.030 0.000 2.170 487 W HA 0.185 5.388 4.660 0.905 0.000 0.342 487 W C -1.380 175.154 176.519 0.024 0.000 1.294 487 W CA -1.311 56.080 57.345 0.077 0.000 1.246 487 W CB -0.334 29.162 29.460 0.060 0.000 1.156 487 W HN 0.242 nan 8.180 nan 0.000 0.572 488 P HA 0.011 nan 4.420 nan 0.000 0.275 488 P C 0.472 177.792 177.300 0.034 0.000 1.228 488 P CA 0.018 63.158 63.100 0.067 0.000 0.786 488 P CB 1.250 32.917 31.700 -0.054 0.000 0.927 489 E N 1.949 122.152 120.200 0.004 0.000 2.118 489 E HA -0.182 4.720 4.350 0.920 0.000 0.195 489 E C 1.929 178.501 176.600 -0.047 0.000 0.992 489 E CA 1.776 58.172 56.400 -0.008 0.000 0.804 489 E CB -0.705 28.988 29.700 -0.012 0.000 0.741 489 E HN 0.606 nan 8.360 nan 0.000 0.458 490 A N 1.002 123.767 122.820 -0.092 0.000 2.131 490 A HA -0.034 4.837 4.320 0.920 0.000 0.220 490 A C 1.587 179.074 177.584 -0.162 0.000 1.158 490 A CA 1.182 53.141 52.037 -0.130 0.000 0.665 490 A CB -0.228 18.668 19.000 -0.173 0.000 0.795 490 A HN 0.146 nan 8.150 nan 0.000 0.460 491 A N 0.825 123.541 122.820 -0.172 0.000 2.922 491 A HA 0.463 5.335 4.320 0.920 0.000 0.298 491 A C 1.264 178.797 177.584 -0.087 0.000 1.588 491 A CA 0.330 52.266 52.037 -0.167 0.000 1.288 491 A CB -0.559 18.344 19.000 -0.162 0.000 1.130 491 A HN 0.735 nan 8.150 nan 0.000 0.557 492 S N 0.360 116.018 115.700 -0.072 0.000 2.558 492 S HA 0.022 5.044 4.470 0.920 0.000 0.217 492 S C 0.243 174.820 174.600 -0.038 0.000 0.975 492 S CA 0.433 58.606 58.200 -0.044 0.000 0.912 492 S CB -0.223 62.956 63.200 -0.036 0.000 0.776 492 S HN 0.661 nan 8.310 nan 0.000 0.526 493 D N 1.359 121.730 120.400 -0.048 0.000 2.329 493 D HA 0.254 5.446 4.640 0.920 0.000 0.232 493 D C 0.867 177.126 176.300 -0.068 0.000 1.088 493 D CA -0.462 53.511 54.000 -0.045 0.000 0.835 493 D CB 1.269 42.048 40.800 -0.035 0.000 1.078 493 D HN 0.202 nan 8.370 nan 0.000 0.495 494 E N 1.898 122.057 120.200 -0.069 0.000 2.058 494 E HA -0.227 4.675 4.350 0.920 0.000 0.194 494 E C 1.121 177.612 176.600 -0.182 0.000 0.997 494 E CA 1.454 57.775 56.400 -0.131 0.000 0.801 494 E CB 0.243 29.828 29.700 -0.191 0.000 0.746 494 E HN 0.541 nan 8.360 nan 0.000 0.450 495 T N 0.787 115.266 114.554 -0.126 0.000 2.746 495 T HA -0.137 4.765 4.350 0.920 0.000 0.267 495 T C 1.659 176.319 174.700 -0.068 0.000 1.039 495 T CA 1.543 63.584 62.100 -0.098 0.000 1.142 495 T CB -0.107 68.722 68.868 -0.065 0.000 0.866 495 T HN 0.192 nan 8.240 nan 0.000 0.444 496 K N 0.785 121.157 120.400 -0.046 0.000 2.147 496 K HA -0.037 4.835 4.320 0.920 0.000 0.205 496 K C 2.368 178.965 176.600 -0.005 0.000 1.049 496 K CA 0.977 57.264 56.287 -0.000 0.000 0.936 496 K CB -0.043 32.481 32.500 0.041 0.000 0.722 496 K HN 0.278 nan 8.250 nan 0.000 0.446 497 K N 0.636 120.968 120.400 -0.113 0.000 2.062 497 K HA -0.050 4.822 4.320 0.920 0.000 0.205 497 K C 2.087 178.585 176.600 -0.170 0.000 1.051 497 K CA 0.942 57.014 56.287 -0.360 0.000 0.941 497 K CB 0.024 31.963 32.500 -0.935 0.000 0.719 497 K HN 0.052 nan 8.250 nan 0.000 0.440 498 R N 0.212 120.664 120.500 -0.080 0.000 2.193 498 R HA -0.069 4.823 4.340 0.920 0.000 0.229 498 R C 1.625 177.996 176.300 0.119 0.000 1.110 498 R CA 1.630 57.769 56.100 0.066 0.000 0.988 498 R CB -0.083 30.187 30.300 -0.051 0.000 0.871 498 R HN 0.295 nan 8.270 nan 0.000 0.458 499 T N -3.846 110.739 114.554 0.052 0.000 3.129 499 T HA 0.345 5.247 4.350 0.920 0.000 0.267 499 T C 1.513 176.206 174.700 -0.012 0.000 1.018 499 T CA 0.214 62.344 62.100 0.049 0.000 0.903 499 T CB 0.922 69.800 68.868 0.016 0.000 1.067 499 T HN 0.096 nan 8.240 nan 0.000 0.549 500 A N 1.060 123.833 122.820 -0.078 0.000 2.024 500 A HA 0.159 5.031 4.320 0.920 0.000 0.220 500 A C 1.317 178.514 177.584 -0.644 0.000 1.164 500 A CA 0.907 52.678 52.037 -0.444 0.000 0.643 500 A CB -0.870 17.704 19.000 -0.710 0.000 0.806 500 A HN 0.616 nan 8.150 nan 0.000 0.451 501 F N -0.565 119.363 119.950 -0.037 0.000 2.653 501 F HA 0.463 5.015 4.527 0.041 0.000 0.304 501 F C 1.291 177.092 175.800 0.003 0.000 1.092 501 F CA -0.243 57.740 58.000 -0.028 0.000 1.279 501 F CB 0.037 39.051 39.000 0.023 0.000 1.044 501 F HN 0.157 nan 8.300 nan 0.000 0.564 502 A N 0.537 123.428 122.820 0.117 0.000 2.546 502 A HA 0.401 5.273 4.320 0.920 0.000 0.243 502 A C 1.498 179.121 177.584 0.064 0.000 1.063 502 A CA 1.058 53.148 52.037 0.087 0.000 0.757 502 A CB -0.663 18.367 19.000 0.049 0.000 0.991 502 A HN 0.942 nan 8.150 nan 0.000 0.503 503 G N 1.452 110.294 108.800 0.070 0.000 2.232 503 G HA2 -0.156 4.356 3.960 0.920 0.000 0.226 503 G HA3 -0.156 4.356 3.960 0.920 0.000 0.226 503 G C 0.671 175.616 174.900 0.075 0.000 0.996 503 G CA 0.872 46.006 45.100 0.057 0.000 0.626 503 G HN 2.028 nan 8.290 nan 0.000 0.509 504 T N -2.175 112.446 114.554 0.112 0.000 2.893 504 T HA 0.764 5.666 4.350 0.920 0.000 0.279 504 T C 1.495 176.267 174.700 0.121 0.000 0.991 504 T CA 0.537 62.716 62.100 0.132 0.000 0.950 504 T CB 1.663 70.649 68.868 0.198 0.000 1.223 504 T HN 1.354 nan 8.240 nan 0.000 0.585 505 A N -0.345 122.547 122.820 0.120 0.000 2.251 505 A HA 0.414 5.286 4.320 0.920 0.000 0.209 505 A C 0.852 178.494 177.584 0.096 0.000 1.187 505 A CA -0.223 51.875 52.037 0.100 0.000 0.823 505 A CB -0.795 18.270 19.000 0.107 0.000 0.846 505 A HN 0.743 nan 8.150 nan 0.000 0.486 506 I N 1.065 121.701 120.570 0.109 0.000 2.440 506 I HA 0.349 5.071 4.170 0.920 0.000 0.294 506 I C 0.398 176.581 176.117 0.110 0.000 0.995 506 I CA -0.214 61.130 61.300 0.072 0.000 1.306 506 I CB 1.846 39.748 38.000 -0.165 0.000 1.407 506 I HN 0.303 nan 8.210 nan 0.000 0.501 507 S N 6.078 121.845 115.700 0.111 0.000 2.651 507 S HA 0.685 5.707 4.470 0.920 0.000 0.279 507 S C -1.034 173.677 174.600 0.185 0.000 1.148 507 S CA -0.903 57.389 58.200 0.153 0.000 0.837 507 S CB 2.171 65.429 63.200 0.097 0.000 1.138 507 S HN 0.309 nan 8.310 nan 0.000 0.478 508 I N 1.560 122.270 120.570 0.233 0.000 2.474 508 I HA 0.675 5.397 4.170 0.920 0.000 0.294 508 I C -0.092 176.138 176.117 0.189 0.000 1.005 508 I CA -0.821 60.651 61.300 0.285 0.000 1.113 508 I CB 1.533 39.812 38.000 0.465 0.000 1.289 508 I HN 0.687 nan 8.210 nan 0.000 0.436 509 V N 0.000 120.016 119.914 0.170 0.000 2.409 509 V HA 0.000 4.672 4.120 0.920 0.000 0.244 509 V CA 0.000 62.364 62.300 0.107 0.000 1.235 509 V CB 0.000 31.852 31.823 0.048 0.000 1.184 509 V HN 0.000 nan 8.190 nan 0.000 0.556