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 3b76_1_B DATA FIRST_RESID 401 DATA SEQUENCE NLYFQSMHEK VVNIQKDPGE SLGMTVAGGA SHREWDLPIY VISVEPGGVI DATA SEQUENCE SRDGRIKTGD ILLNVDGVEL TEVSRSEAVA LLKRTSSSIV LKALEVKEGS DATA SEQUENCE IV 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 401 N HA 0.000 nan 4.740 nan 0.000 0.220 401 N C 0.000 175.433 175.510 -0.128 0.000 1.280 401 N CA 0.000 53.013 53.050 -0.062 0.000 0.885 401 N CB 0.000 38.472 38.487 -0.025 0.000 1.341 402 L N -2.095 118.874 121.223 -0.425 0.000 2.325 402 L HA 0.898 5.231 4.340 -0.012 0.000 0.278 402 L C -0.745 175.770 176.870 -0.591 0.000 1.023 402 L CA -1.310 53.288 54.840 -0.402 0.000 0.811 402 L CB 1.055 42.647 42.059 -0.778 0.000 1.249 402 L HN 0.160 nan 8.230 nan 0.000 0.431 403 Y N 2.100 122.504 120.300 0.173 0.000 2.584 403 Y HA 0.548 5.094 4.550 -0.006 0.000 0.358 403 Y C -0.810 175.319 175.900 0.382 0.000 1.028 403 Y CA -0.429 57.788 58.100 0.194 0.000 1.148 403 Y CB 0.373 38.909 38.460 0.127 0.000 1.126 403 Y HN 0.397 nan 8.280 nan 0.000 0.658 404 F N 1.616 121.599 119.950 0.056 0.000 2.403 404 F HA 0.599 5.120 4.527 -0.011 0.000 0.326 404 F C 0.251 176.075 175.800 0.039 0.000 1.081 404 F CA -1.579 56.446 58.000 0.042 0.000 1.041 404 F CB 1.624 40.631 39.000 0.012 0.000 1.234 404 F HN 0.326 nan 8.300 nan 0.000 0.503 405 Q N 0.077 119.975 119.800 0.164 0.000 2.462 405 Q HA 0.760 5.093 4.340 -0.012 0.000 0.285 405 Q C -1.656 174.370 176.000 0.045 0.000 1.035 405 Q CA -1.082 54.782 55.803 0.102 0.000 0.799 405 Q CB 2.458 31.239 28.738 0.072 0.000 1.452 405 Q HN 0.584 nan 8.270 nan 0.000 0.404 406 S N 1.313 117.039 115.700 0.045 0.000 2.533 406 S HA 0.770 5.233 4.470 -0.012 0.000 0.271 406 S C -0.633 173.948 174.600 -0.031 0.000 1.143 406 S CA -0.904 57.275 58.200 -0.036 0.000 0.891 406 S CB 1.384 64.576 63.200 -0.013 0.000 1.105 406 S HN 0.843 nan 8.310 nan 0.000 0.468 407 M N 1.912 121.401 119.600 -0.184 0.000 2.457 407 M HA 0.677 5.150 4.480 -0.012 0.000 0.300 407 M C -1.558 174.609 176.300 -0.222 0.000 1.141 407 M CA -0.609 54.661 55.300 -0.051 0.000 0.901 407 M CB 2.176 34.773 32.600 -0.005 0.000 1.687 407 M HN 0.809 nan 8.290 nan 0.000 0.449 408 H N 0.047 119.126 119.070 0.014 0.000 2.806 408 H HA 0.464 5.014 4.556 -0.010 0.000 0.367 408 H C -1.435 173.902 175.328 0.014 0.000 1.136 408 H CA -0.989 55.067 56.048 0.013 0.000 1.178 408 H CB 2.073 31.843 29.762 0.013 0.000 1.718 408 H HN 0.751 nan 8.280 nan 0.000 0.540 409 E N 2.430 122.707 120.200 0.128 0.000 2.319 409 E HA 0.278 4.620 4.350 -0.012 0.000 0.268 409 E C -0.373 176.270 176.600 0.073 0.000 1.050 409 E CA -0.764 55.683 56.400 0.079 0.000 0.878 409 E CB 1.626 31.355 29.700 0.050 0.000 1.066 409 E HN 0.517 nan 8.360 nan 0.000 0.406 410 K N -0.545 119.886 120.400 0.051 0.000 2.498 410 K HA 0.535 4.848 4.320 -0.012 0.000 0.254 410 K C -1.372 175.245 176.600 0.028 0.000 0.933 410 K CA -0.854 55.455 56.287 0.036 0.000 0.806 410 K CB 1.703 34.220 32.500 0.028 0.000 1.301 410 K HN 0.181 nan 8.250 nan 0.000 0.432 411 V N 2.284 122.211 119.914 0.022 0.000 2.398 411 V HA 0.363 4.476 4.120 -0.012 0.000 0.286 411 V C -0.808 175.294 176.094 0.013 0.000 1.026 411 V CA -0.762 61.548 62.300 0.017 0.000 0.868 411 V CB 1.649 33.482 31.823 0.016 0.000 0.982 411 V HN 0.603 nan 8.190 nan 0.000 0.443 412 V N 4.407 124.328 119.914 0.012 0.000 2.409 412 V HA 0.403 4.516 4.120 -0.012 0.000 0.290 412 V C -0.272 175.827 176.094 0.008 0.000 1.017 412 V CA -0.727 61.579 62.300 0.009 0.000 0.841 412 V CB 1.748 33.577 31.823 0.010 0.000 1.003 412 V HN 0.858 nan 8.190 nan 0.000 0.426 413 N N 5.301 124.005 118.700 0.006 0.000 2.426 413 N HA 0.489 5.222 4.740 -0.012 0.000 0.257 413 N C -0.915 174.598 175.510 0.004 0.000 1.002 413 N CA -0.189 52.864 53.050 0.005 0.000 0.942 413 N CB 0.797 39.287 38.487 0.005 0.000 1.112 413 N HN 0.626 nan 8.380 nan 0.000 0.499 414 I N 2.524 123.096 120.570 0.003 0.000 2.404 414 I HA 0.245 4.407 4.170 -0.012 0.000 0.293 414 I C -0.169 175.949 176.117 0.002 0.000 0.992 414 I CA -0.887 60.414 61.300 0.002 0.000 1.149 414 I CB 1.689 39.690 38.000 0.002 0.000 1.315 414 I HN 0.246 nan 8.210 nan 0.000 0.446 415 Q N 6.925 126.725 119.800 0.001 0.000 2.256 415 Q HA 0.531 4.864 4.340 -0.012 0.000 0.257 415 Q C -0.819 175.181 176.000 0.000 0.000 0.936 415 Q CA -0.468 55.335 55.803 0.001 0.000 0.903 415 Q CB 2.591 31.330 28.738 0.001 0.000 1.263 415 Q HN 0.672 nan 8.270 nan 0.000 0.440 416 K N -0.486 119.914 120.400 -0.000 0.000 2.571 416 K HA 0.473 4.785 4.320 -0.012 0.000 0.289 416 K C -1.334 175.265 176.600 -0.001 0.000 1.028 416 K CA -0.957 55.330 56.287 -0.001 0.000 0.895 416 K CB 1.107 33.606 32.500 -0.001 0.000 1.534 416 K HN 0.291 nan 8.250 nan 0.000 0.421 417 D N 0.437 120.836 120.400 -0.001 0.000 2.304 417 D HA 0.231 4.863 4.640 -0.012 0.000 0.250 417 D C -1.758 174.542 176.300 -0.001 0.000 1.107 417 D CA -2.174 51.825 54.000 -0.001 0.000 0.885 417 D CB 1.475 42.274 40.800 -0.001 0.000 1.192 417 D HN 0.222 nan 8.370 nan 0.000 0.436 418 P HA -0.004 nan 4.420 nan 0.000 0.221 418 P C 1.025 178.324 177.300 -0.002 0.000 1.145 418 P CA 0.807 63.906 63.100 -0.001 0.000 0.795 418 P CB 0.242 31.941 31.700 -0.001 0.000 0.775 419 G N -0.567 108.232 108.800 -0.002 0.000 2.712 419 G HA2 -0.065 3.887 3.960 -0.012 0.000 0.212 419 G HA3 -0.065 3.887 3.960 -0.012 0.000 0.212 419 G C 0.263 175.162 174.900 -0.003 0.000 1.142 419 G CA -0.070 45.029 45.100 -0.002 0.000 0.789 419 G HN 0.377 nan 8.290 nan 0.000 0.535 420 E N 0.713 120.911 120.200 -0.003 0.000 2.191 420 E HA 0.524 4.867 4.350 -0.012 0.000 0.274 420 E C -0.120 176.477 176.600 -0.004 0.000 0.948 420 E CA -0.709 55.689 56.400 -0.004 0.000 0.802 420 E CB 1.512 31.210 29.700 -0.003 0.000 1.137 420 E HN 0.057 nan 8.360 nan 0.000 0.397 421 S N 2.858 118.555 115.700 -0.005 0.000 2.624 421 S HA 0.130 4.593 4.470 -0.012 0.000 0.263 421 S C 1.137 175.733 174.600 -0.007 0.000 1.287 421 S CA -0.757 57.439 58.200 -0.007 0.000 0.990 421 S CB 0.566 63.761 63.200 -0.008 0.000 0.950 421 S HN 0.672 nan 8.310 nan 0.000 0.561 422 L N 0.992 122.210 121.223 -0.008 0.000 2.201 422 L HA 0.166 4.498 4.340 -0.012 0.000 0.212 422 L C 1.827 178.691 176.870 -0.009 0.000 1.105 422 L CA 0.693 55.529 54.840 -0.008 0.000 0.775 422 L CB -1.333 40.721 42.059 -0.009 0.000 0.913 422 L HN 1.172 nan 8.230 nan 0.000 0.440 423 G N 1.289 110.082 108.800 -0.011 0.000 2.289 423 G HA2 -0.270 3.683 3.960 -0.012 0.000 0.280 423 G HA3 -0.270 3.683 3.960 -0.012 0.000 0.280 423 G C -0.090 174.801 174.900 -0.014 0.000 1.089 423 G CA 0.583 45.676 45.100 -0.012 0.000 0.939 423 G HN 0.422 nan 8.290 nan 0.000 0.499 424 M N -2.260 117.328 119.600 -0.020 0.000 2.721 424 M HA 0.825 5.298 4.480 -0.012 0.000 0.271 424 M C -0.725 175.551 176.300 -0.040 0.000 1.259 424 M CA -0.962 54.321 55.300 -0.027 0.000 0.835 424 M CB 1.728 34.313 32.600 -0.025 0.000 1.689 424 M HN 0.067 nan 8.290 nan 0.000 0.470 425 T N 1.950 116.469 114.554 -0.057 0.000 2.824 425 T HA 0.672 5.014 4.350 -0.012 0.000 0.282 425 T C -0.651 173.970 174.700 -0.132 0.000 0.993 425 T CA -0.707 61.346 62.100 -0.079 0.000 0.967 425 T CB 1.753 70.577 68.868 -0.072 0.000 0.960 425 T HN 0.761 nan 8.240 nan 0.000 0.441 426 V N 0.279 120.105 119.914 -0.146 0.000 2.581 426 V HA 1.059 5.172 4.120 -0.012 0.000 0.303 426 V C -0.231 175.703 176.094 -0.266 0.000 1.041 426 V CA -0.926 61.239 62.300 -0.225 0.000 0.907 426 V CB 1.095 32.834 31.823 -0.140 0.000 0.994 426 V HN 1.133 nan 8.190 nan 0.000 0.442 427 A N 2.408 124.945 122.820 -0.471 0.000 2.483 427 A HA 1.084 5.397 4.320 -0.012 0.000 0.286 427 A C 0.500 177.969 177.584 -0.193 0.000 1.207 427 A CA -0.170 51.661 52.037 -0.344 0.000 0.764 427 A CB 0.988 19.775 19.000 -0.355 0.000 1.341 427 A HN 2.842 nan 8.150 nan 0.000 0.428 428 G N -0.877 107.958 108.800 0.059 0.000 2.542 428 G HA2 0.400 4.353 3.960 -0.012 0.000 0.235 428 G HA3 0.400 4.353 3.960 -0.012 0.000 0.235 428 G C 1.413 176.376 174.900 0.106 0.000 1.286 428 G CA 1.169 46.384 45.100 0.192 0.000 0.904 428 G HN 2.820 nan 8.290 nan 0.000 0.577 429 G N -1.405 107.466 108.800 0.118 0.000 2.198 429 G HA2 0.404 4.357 3.960 -0.012 0.000 0.260 429 G HA3 0.404 4.357 3.960 -0.012 0.000 0.260 429 G C 0.692 175.637 174.900 0.075 0.000 1.025 429 G CA 1.217 46.365 45.100 0.081 0.000 0.769 429 G HN 2.758 nan 8.290 nan 0.000 0.507 430 A N -1.244 121.633 122.820 0.094 0.000 2.610 430 A HA 0.961 5.274 4.320 -0.012 0.000 0.291 430 A C 0.038 177.694 177.584 0.120 0.000 1.086 430 A CA 0.495 52.586 52.037 0.091 0.000 0.677 430 A CB 0.825 19.875 19.000 0.083 0.000 1.278 430 A HN 1.898 nan 8.150 nan 0.000 0.414 431 S N -0.096 115.675 115.700 0.117 0.000 2.617 431 S HA 0.655 5.118 4.470 -0.012 0.000 0.283 431 S C -0.509 174.213 174.600 0.202 0.000 1.189 431 S CA -0.316 57.974 58.200 0.150 0.000 1.036 431 S CB 1.009 64.269 63.200 0.099 0.000 1.014 431 S HN 1.134 nan 8.310 nan 0.000 0.522 432 H N 1.057 120.222 119.070 0.157 0.000 2.800 432 H HA 0.607 5.155 4.556 -0.013 0.000 0.322 432 H C 0.821 176.287 175.328 0.230 0.000 0.979 432 H CA 1.081 57.223 56.048 0.158 0.000 1.277 432 H CB 0.586 30.424 29.762 0.128 0.000 1.484 432 H HN 1.289 nan 8.280 nan 0.000 0.512 433 R N 1.621 122.012 120.500 -0.182 0.000 3.853 433 R HA -0.307 4.025 4.340 -0.012 0.000 0.440 433 R C 1.505 177.799 176.300 -0.009 0.000 0.241 433 R CA 2.622 58.674 56.100 -0.080 0.000 1.395 433 R CB -2.326 27.959 30.300 -0.024 0.000 0.984 433 R HN 0.972 nan 8.270 nan 0.000 0.570 434 E N -0.556 119.604 120.200 -0.066 0.000 2.476 434 E HA 0.404 4.747 4.350 -0.012 0.000 0.191 434 E C 0.256 176.694 176.600 -0.270 0.000 1.064 434 E CA 0.608 56.890 56.400 -0.197 0.000 0.866 434 E CB -0.158 29.359 29.700 -0.305 0.000 0.952 434 E HN 0.679 nan 8.360 nan 0.000 0.492 435 W N 1.009 122.329 121.300 0.033 0.000 2.390 435 W HA 0.457 5.111 4.660 -0.010 0.000 0.312 435 W C -0.368 176.183 176.519 0.054 0.000 1.123 435 W CA -0.988 56.386 57.345 0.050 0.000 1.202 435 W CB 1.248 30.757 29.460 0.082 0.000 1.251 435 W HN -0.033 nan 8.180 nan 0.000 0.511 436 D N 3.527 124.076 120.400 0.248 0.000 2.329 436 D HA 0.211 4.844 4.640 -0.012 0.000 0.232 436 D C -0.704 175.706 176.300 0.182 0.000 1.088 436 D CA -0.503 53.601 54.000 0.173 0.000 0.835 436 D CB 1.675 42.536 40.800 0.103 0.000 1.078 436 D HN -0.038 nan 8.370 nan 0.000 0.495 437 L N 5.259 126.581 121.223 0.164 0.000 2.281 437 L HA 0.281 4.613 4.340 -0.012 0.000 0.285 437 L C -1.816 175.133 176.870 0.131 0.000 1.074 437 L CA -1.769 53.149 54.840 0.131 0.000 0.817 437 L CB 0.420 42.558 42.059 0.131 0.000 1.168 437 L HN 0.123 nan 8.230 nan 0.000 0.434 438 P HA 0.072 nan 4.420 nan 0.000 0.270 438 P C -0.163 177.259 177.300 0.203 0.000 1.223 438 P CA -0.421 62.754 63.100 0.125 0.000 0.785 438 P CB 0.811 32.569 31.700 0.095 0.000 0.923 439 I N 2.193 122.857 120.570 0.157 0.000 2.618 439 I HA 0.038 4.201 4.170 -0.012 0.000 0.284 439 I C 0.496 176.740 176.117 0.212 0.000 1.146 439 I CA 0.575 61.961 61.300 0.142 0.000 1.425 439 I CB -0.961 37.076 38.000 0.062 0.000 1.383 439 I HN 0.540 nan 8.210 nan 0.000 0.562 440 Y N 3.932 124.239 120.300 0.011 0.000 2.655 440 Y HA 0.613 5.157 4.550 -0.010 0.000 0.336 440 Y C -1.136 174.767 175.900 0.004 0.000 1.154 440 Y CA -1.330 56.775 58.100 0.008 0.000 1.055 440 Y CB 0.885 39.349 38.460 0.006 0.000 1.295 440 Y HN 0.058 nan 8.280 nan 0.000 0.465 441 V N 3.907 123.829 119.914 0.014 0.000 2.389 441 V HA 0.138 4.251 4.120 -0.012 0.000 0.264 441 V C 0.813 176.864 176.094 -0.073 0.000 1.049 441 V CA 0.063 62.319 62.300 -0.073 0.000 0.932 441 V CB 0.578 32.411 31.823 0.016 0.000 1.011 441 V HN 0.963 nan 8.190 nan 0.000 0.475 442 I N 3.450 123.870 120.570 -0.250 0.000 3.035 442 I HA 0.092 4.255 4.170 -0.012 0.000 0.271 442 I C 0.604 176.705 176.117 -0.025 0.000 1.190 442 I CA 0.719 61.943 61.300 -0.127 0.000 1.472 442 I CB 0.646 38.491 38.000 -0.258 0.000 1.116 442 I HN 0.710 nan 8.210 nan 0.000 0.443 443 S N -0.506 115.166 115.700 -0.046 0.000 2.556 443 S HA 0.600 5.062 4.470 -0.012 0.000 0.271 443 S C -0.863 173.725 174.600 -0.021 0.000 1.135 443 S CA -0.657 57.530 58.200 -0.021 0.000 0.858 443 S CB 2.516 65.701 63.200 -0.025 0.000 1.114 443 S HN -0.137 nan 8.310 nan 0.000 0.468 444 V N 1.501 121.409 119.914 -0.010 0.000 2.577 444 V HA 0.488 4.601 4.120 -0.012 0.000 0.303 444 V C -0.519 175.570 176.094 -0.008 0.000 1.042 444 V CA -0.645 61.650 62.300 -0.009 0.000 0.872 444 V CB 1.745 33.567 31.823 -0.002 0.000 0.998 444 V HN 0.930 nan 8.190 nan 0.000 0.423 445 E N 6.873 127.068 120.200 -0.009 0.000 2.217 445 E HA 0.332 4.675 4.350 -0.012 0.000 0.279 445 E C -2.560 174.037 176.600 -0.005 0.000 1.068 445 E CA -1.863 54.532 56.400 -0.008 0.000 0.882 445 E CB 1.051 30.745 29.700 -0.009 0.000 1.039 445 E HN 0.379 nan 8.360 nan 0.000 0.418 446 P HA 0.073 nan 4.420 nan 0.000 0.262 446 P C 0.474 177.772 177.300 -0.004 0.000 1.182 446 P CA 1.153 64.251 63.100 -0.003 0.000 0.761 446 P CB 0.736 32.434 31.700 -0.003 0.000 0.795 447 G N 1.875 110.674 108.800 -0.003 0.000 2.184 447 G HA2 -0.193 3.760 3.960 -0.012 0.000 0.264 447 G HA3 -0.193 3.760 3.960 -0.012 0.000 0.264 447 G C 0.686 175.584 174.900 -0.003 0.000 0.975 447 G CA 0.004 45.102 45.100 -0.003 0.000 0.642 447 G HN 0.885 nan 8.290 nan 0.000 0.536 448 G N -1.020 107.778 108.800 -0.004 0.000 2.535 448 G HA2 0.520 4.473 3.960 -0.012 0.000 0.282 448 G HA3 0.520 4.473 3.960 -0.012 0.000 0.282 448 G C 1.299 176.196 174.900 -0.004 0.000 1.350 448 G CA 0.458 45.555 45.100 -0.004 0.000 1.039 448 G HN 0.673 nan 8.290 nan 0.000 0.509 449 V N 0.246 120.158 119.914 -0.004 0.000 2.295 449 V HA -0.147 3.966 4.120 -0.012 0.000 0.246 449 V C 2.807 178.900 176.094 -0.002 0.000 1.049 449 V CA 1.207 63.505 62.300 -0.003 0.000 1.024 449 V CB -0.484 31.337 31.823 -0.003 0.000 0.648 449 V HN 0.507 nan 8.190 nan 0.000 0.447 450 I N -0.097 120.471 120.570 -0.003 0.000 2.286 450 I HA -0.188 3.975 4.170 -0.012 0.000 0.248 450 I C 2.710 178.827 176.117 -0.001 0.000 1.115 450 I CA 1.977 63.276 61.300 -0.002 0.000 1.392 450 I CB -1.205 36.793 38.000 -0.003 0.000 1.065 450 I HN 0.399 nan 8.210 nan 0.000 0.418 451 S N 0.844 116.542 115.700 -0.002 0.000 2.356 451 S HA -0.175 4.288 4.470 -0.012 0.000 0.223 451 S C 2.191 176.790 174.600 -0.001 0.000 1.032 451 S CA 1.210 59.409 58.200 -0.002 0.000 1.005 451 S CB -0.077 63.122 63.200 -0.002 0.000 0.867 451 S HN 0.365 nan 8.310 nan 0.000 0.449 452 R N 0.306 120.805 120.500 -0.002 0.000 2.096 452 R HA -0.075 4.258 4.340 -0.012 0.000 0.235 452 R C 2.162 178.461 176.300 -0.001 0.000 1.127 452 R CA 1.662 57.761 56.100 -0.002 0.000 0.968 452 R CB -0.527 29.772 30.300 -0.002 0.000 0.861 452 R HN 0.597 nan 8.270 nan 0.000 0.440 453 D N -1.143 119.257 120.400 -0.001 0.000 2.117 453 D HA -0.104 4.529 4.640 -0.012 0.000 0.198 453 D C 1.253 177.553 176.300 -0.001 0.000 0.982 453 D CA 2.047 56.046 54.000 -0.000 0.000 0.828 453 D CB 0.059 40.859 40.800 0.000 0.000 0.967 453 D HN 0.315 nan 8.370 nan 0.000 0.464 454 G N -0.386 108.414 108.800 -0.000 0.000 2.199 454 G HA2 -0.357 3.596 3.960 -0.012 0.000 0.254 454 G HA3 -0.357 3.596 3.960 -0.012 0.000 0.254 454 G C 1.298 176.198 174.900 -0.000 0.000 0.982 454 G CA 0.493 45.593 45.100 -0.001 0.000 0.632 454 G HN 0.381 nan 8.290 nan 0.000 0.529 455 R N -0.637 119.864 120.500 0.001 0.000 2.156 455 R HA 0.318 4.651 4.340 -0.012 0.000 0.207 455 R C 0.962 177.266 176.300 0.006 0.000 1.040 455 R CA 0.508 56.608 56.100 0.001 0.000 1.013 455 R CB 0.270 30.571 30.300 0.002 0.000 0.931 455 R HN 0.362 nan 8.270 nan 0.000 0.465 456 I N 2.190 122.765 120.570 0.008 0.000 2.365 456 I HA 0.187 4.350 4.170 -0.012 0.000 0.291 456 I C -0.202 175.924 176.117 0.014 0.000 1.004 456 I CA -0.136 61.173 61.300 0.014 0.000 1.311 456 I CB 1.372 39.380 38.000 0.013 0.000 1.401 456 I HN -0.027 nan 8.210 nan 0.000 0.491 457 K N 3.005 123.418 120.400 0.022 0.000 2.395 457 K HA 0.431 4.744 4.320 -0.012 0.000 0.247 457 K C -0.319 176.304 176.600 0.038 0.000 0.973 457 K CA -0.706 55.595 56.287 0.023 0.000 0.828 457 K CB 1.556 34.068 32.500 0.020 0.000 1.272 457 K HN 0.435 nan 8.250 nan 0.000 0.439 458 T N 0.991 115.568 114.554 0.038 0.000 2.933 458 T HA 0.204 4.546 4.350 -0.012 0.000 0.306 458 T C 1.211 175.962 174.700 0.085 0.000 1.045 458 T CA 1.755 63.891 62.100 0.060 0.000 1.143 458 T CB 0.236 69.132 68.868 0.047 0.000 1.003 458 T HN 0.871 nan 8.240 nan 0.000 0.540 459 G N 3.305 112.199 108.800 0.156 0.000 2.241 459 G HA2 -0.212 3.741 3.960 -0.012 0.000 0.244 459 G HA3 -0.212 3.741 3.960 -0.012 0.000 0.244 459 G C -0.100 174.879 174.900 0.132 0.000 0.998 459 G CA -0.212 44.977 45.100 0.148 0.000 0.621 459 G HN 0.694 nan 8.290 nan 0.000 0.519 460 D N 0.824 121.294 120.400 0.117 0.000 2.458 460 D HA 0.384 5.016 4.640 -0.012 0.000 0.243 460 D C 0.969 177.349 176.300 0.134 0.000 1.146 460 D CA 0.253 54.311 54.000 0.096 0.000 0.877 460 D CB 0.689 41.530 40.800 0.068 0.000 1.176 460 D HN 0.394 nan 8.370 nan 0.000 0.461 461 I N 2.680 123.314 120.570 0.107 0.000 2.395 461 I HA 0.090 4.252 4.170 -0.012 0.000 0.289 461 I C 0.231 176.402 176.117 0.089 0.000 1.023 461 I CA -0.517 60.855 61.300 0.120 0.000 1.350 461 I CB 0.661 38.711 38.000 0.083 0.000 1.409 461 I HN 0.063 nan 8.210 nan 0.000 0.507 462 L N 7.262 128.538 121.223 0.088 0.000 2.265 462 L HA 0.292 4.625 4.340 -0.012 0.000 0.288 462 L C 0.764 177.664 176.870 0.050 0.000 1.058 462 L CA -0.220 54.654 54.840 0.056 0.000 0.809 462 L CB 0.939 43.022 42.059 0.041 0.000 1.179 462 L HN 0.683 nan 8.230 nan 0.000 0.429 463 L N 2.282 123.529 121.223 0.040 0.000 2.316 463 L HA 0.245 4.578 4.340 -0.012 0.000 0.207 463 L C 0.658 177.545 176.870 0.028 0.000 1.070 463 L CA 0.436 55.297 54.840 0.035 0.000 0.820 463 L CB 0.121 42.199 42.059 0.033 0.000 0.992 463 L HN 0.655 nan 8.230 nan 0.000 0.466 464 N N -0.226 118.489 118.700 0.024 0.000 2.406 464 N HA 0.301 5.034 4.740 -0.012 0.000 0.283 464 N C -1.813 173.706 175.510 0.016 0.000 1.074 464 N CA -0.116 52.945 53.050 0.019 0.000 0.916 464 N CB 3.056 41.553 38.487 0.018 0.000 1.639 464 N HN -0.291 nan 8.380 nan 0.000 0.485 465 V N 2.905 122.827 119.914 0.013 0.000 2.444 465 V HA 0.303 4.416 4.120 -0.012 0.000 0.294 465 V C -0.364 175.736 176.094 0.009 0.000 1.022 465 V CA -0.575 61.731 62.300 0.010 0.000 0.850 465 V CB 1.415 33.243 31.823 0.008 0.000 0.992 465 V HN 0.762 nan 8.190 nan 0.000 0.426 466 D N 4.402 124.806 120.400 0.008 0.000 2.701 466 D HA -0.204 4.429 4.640 -0.012 0.000 0.235 466 D C 1.318 177.623 176.300 0.007 0.000 1.155 466 D CA 1.832 55.836 54.000 0.007 0.000 0.649 466 D CB -1.012 39.791 40.800 0.005 0.000 1.050 466 D HN 1.421 nan 8.370 nan 0.000 0.425 467 G N -2.520 106.285 108.800 0.008 0.000 2.217 467 G HA2 -0.309 3.644 3.960 -0.012 0.000 0.246 467 G HA3 -0.309 3.644 3.960 -0.012 0.000 0.246 467 G C 0.355 175.260 174.900 0.009 0.000 0.990 467 G CA 0.116 45.221 45.100 0.008 0.000 0.627 467 G HN 0.604 nan 8.290 nan 0.000 0.522 468 V N 1.316 121.235 119.914 0.009 0.000 2.406 468 V HA 0.568 4.681 4.120 -0.012 0.000 0.272 468 V C 0.431 176.532 176.094 0.012 0.000 1.043 468 V CA -0.576 61.730 62.300 0.010 0.000 0.915 468 V CB 1.617 33.445 31.823 0.009 0.000 0.988 468 V HN 0.368 nan 8.190 nan 0.000 0.466 469 E N 3.540 123.748 120.200 0.013 0.000 2.180 469 E HA 0.250 4.593 4.350 -0.012 0.000 0.283 469 E C 0.692 177.303 176.600 0.017 0.000 1.061 469 E CA -0.014 56.396 56.400 0.016 0.000 0.861 469 E CB 0.903 30.612 29.700 0.014 0.000 1.056 469 E HN 0.591 nan 8.360 nan 0.000 0.407 470 L N 2.954 124.190 121.223 0.021 0.000 2.275 470 L HA -0.113 4.220 4.340 -0.012 0.000 0.215 470 L C 1.973 178.859 176.870 0.026 0.000 1.119 470 L CA 1.403 56.258 54.840 0.023 0.000 0.790 470 L CB -0.711 41.364 42.059 0.027 0.000 0.919 470 L HN 0.635 nan 8.230 nan 0.000 0.443 471 T N -3.682 110.888 114.554 0.027 0.000 3.051 471 T HA -0.125 4.218 4.350 -0.012 0.000 0.269 471 T C 1.307 176.020 174.700 0.021 0.000 1.127 471 T CA 0.769 62.885 62.100 0.027 0.000 1.107 471 T CB -0.161 68.723 68.868 0.026 0.000 0.898 471 T HN 0.418 nan 8.240 nan 0.000 0.517 472 E N 0.785 120.996 120.200 0.018 0.000 2.474 472 E HA 0.287 4.629 4.350 -0.012 0.000 0.195 472 E C 0.423 177.031 176.600 0.013 0.000 1.039 472 E CA -0.271 56.138 56.400 0.014 0.000 0.881 472 E CB 0.762 30.469 29.700 0.012 0.000 0.970 472 E HN 0.625 nan 8.360 nan 0.000 0.486 473 V N -2.330 117.593 119.914 0.015 0.000 3.160 473 V HA 0.518 4.631 4.120 -0.012 0.000 0.310 473 V C 0.121 176.225 176.094 0.016 0.000 1.181 473 V CA -1.251 61.057 62.300 0.014 0.000 1.047 473 V CB 1.659 33.489 31.823 0.012 0.000 1.068 473 V HN 0.074 nan 8.190 nan 0.000 0.441 474 S N 0.929 116.637 115.700 0.014 0.000 2.589 474 S HA 0.260 4.723 4.470 -0.012 0.000 0.265 474 S C 1.068 175.678 174.600 0.017 0.000 1.342 474 S CA 0.460 58.670 58.200 0.016 0.000 1.005 474 S CB 0.675 63.883 63.200 0.013 0.000 0.909 474 S HN 1.084 nan 8.310 nan 0.000 0.555 475 R N 0.859 121.370 120.500 0.020 0.000 2.103 475 R HA -0.153 4.180 4.340 -0.012 0.000 0.242 475 R C 2.379 178.685 176.300 0.010 0.000 1.142 475 R CA 2.099 58.210 56.100 0.018 0.000 0.960 475 R CB -0.845 29.468 30.300 0.022 0.000 0.858 475 R HN 0.906 nan 8.270 nan 0.000 0.439 476 S N -0.401 115.305 115.700 0.009 0.000 2.406 476 S HA -0.153 4.310 4.470 -0.012 0.000 0.228 476 S C 1.855 176.457 174.600 0.004 0.000 1.020 476 S CA 1.192 59.395 58.200 0.005 0.000 0.965 476 S CB -0.101 63.102 63.200 0.005 0.000 0.798 476 S HN 0.536 nan 8.310 nan 0.000 0.488 477 E N 1.719 121.923 120.200 0.006 0.000 2.106 477 E HA -0.016 4.326 4.350 -0.012 0.000 0.192 477 E C 2.133 178.737 176.600 0.005 0.000 0.984 477 E CA 0.835 57.239 56.400 0.006 0.000 0.806 477 E CB -0.495 29.210 29.700 0.007 0.000 0.750 477 E HN 0.641 nan 8.360 nan 0.000 0.458 478 A N 0.488 123.312 122.820 0.007 0.000 1.883 478 A HA -0.176 4.137 4.320 -0.012 0.000 0.217 478 A C 2.399 179.983 177.584 0.000 0.000 1.186 478 A CA 1.689 53.730 52.037 0.006 0.000 0.624 478 A CB -0.808 18.198 19.000 0.010 0.000 0.822 478 A HN 0.229 nan 8.150 nan 0.000 0.444 479 V N -0.161 119.751 119.914 -0.003 0.000 2.343 479 V HA -0.244 3.869 4.120 -0.012 0.000 0.247 479 V C 3.053 179.144 176.094 -0.006 0.000 1.051 479 V CA 1.934 64.228 62.300 -0.008 0.000 1.036 479 V CB -1.339 30.477 31.823 -0.011 0.000 0.654 479 V HN 0.627 nan 8.190 nan 0.000 0.451 480 A N -0.226 122.592 122.820 -0.003 0.000 1.940 480 A HA -0.180 4.132 4.320 -0.012 0.000 0.219 480 A C 2.232 179.815 177.584 -0.001 0.000 1.176 480 A CA 1.870 53.906 52.037 -0.002 0.000 0.631 480 A CB -0.562 18.438 19.000 0.000 0.000 0.814 480 A HN 0.510 nan 8.150 nan 0.000 0.446 481 L N -0.871 120.352 121.223 0.000 0.000 2.046 481 L HA -0.174 4.159 4.340 -0.012 0.000 0.208 481 L C 2.487 179.356 176.870 -0.000 0.000 1.077 481 L CA 1.114 55.955 54.840 0.001 0.000 0.747 481 L CB -0.443 41.618 42.059 0.003 0.000 0.896 481 L HN 0.368 nan 8.230 nan 0.000 0.432 482 L N -0.637 120.584 121.223 -0.003 0.000 2.201 482 L HA -0.176 4.157 4.340 -0.012 0.000 0.212 482 L C 2.143 179.010 176.870 -0.006 0.000 1.105 482 L CA 1.210 56.047 54.840 -0.005 0.000 0.775 482 L CB -0.278 41.775 42.059 -0.010 0.000 0.913 482 L HN 0.181 nan 8.230 nan 0.000 0.440 483 K N -0.509 119.887 120.400 -0.006 0.000 2.404 483 K HA 0.052 4.364 4.320 -0.012 0.000 0.194 483 K C 0.691 177.288 176.600 -0.004 0.000 1.023 483 K CA -0.282 56.001 56.287 -0.006 0.000 1.094 483 K CB 0.198 32.694 32.500 -0.007 0.000 0.841 483 K HN 0.102 nan 8.250 nan 0.000 0.523 484 R N 2.102 122.601 120.500 -0.002 0.000 2.523 484 R HA -0.038 4.295 4.340 -0.012 0.000 0.281 484 R C -0.711 175.588 176.300 -0.002 0.000 0.969 484 R CA 0.696 56.795 56.100 -0.001 0.000 1.093 484 R CB 0.282 30.581 30.300 -0.000 0.000 0.917 484 R HN -0.079 nan 8.270 nan 0.000 0.408 485 T N 3.096 117.649 114.554 -0.001 0.000 2.761 485 T HA 0.130 4.473 4.350 -0.012 0.000 0.287 485 T C -0.164 174.536 174.700 -0.001 0.000 0.931 485 T CA 0.410 62.510 62.100 -0.001 0.000 1.164 485 T CB 0.456 69.323 68.868 -0.001 0.000 0.876 485 T HN 0.527 nan 8.240 nan 0.000 0.534 486 S N 1.124 116.823 115.700 -0.001 0.000 2.587 486 S HA 0.426 4.889 4.470 -0.012 0.000 0.269 486 S C 0.867 175.467 174.600 -0.000 0.000 1.154 486 S CA -0.381 57.819 58.200 -0.000 0.000 0.824 486 S CB 1.171 64.371 63.200 0.000 0.000 1.118 486 S HN 0.618 nan 8.310 nan 0.000 0.462 487 S N 0.947 116.647 115.700 0.000 0.000 2.575 487 S HA 0.372 4.834 4.470 -0.012 0.000 0.215 487 S C 0.293 174.893 174.600 0.000 0.000 0.966 487 S CA 0.512 58.712 58.200 0.000 0.000 0.911 487 S CB -0.406 62.794 63.200 0.000 0.000 0.780 487 S HN 1.400 nan 8.310 nan 0.000 0.514 488 S N 0.223 115.923 115.700 0.001 0.000 2.535 488 S HA 0.723 5.185 4.470 -0.012 0.000 0.272 488 S C -1.209 173.392 174.600 0.002 0.000 1.149 488 S CA -0.895 57.306 58.200 0.001 0.000 0.888 488 S CB 1.383 64.584 63.200 0.002 0.000 1.110 488 S HN 0.467 nan 8.310 nan 0.000 0.463 489 I N 2.126 122.698 120.570 0.002 0.000 2.619 489 I HA 0.695 4.857 4.170 -0.012 0.000 0.292 489 I C -1.750 174.369 176.117 0.004 0.000 1.100 489 I CA -1.002 60.300 61.300 0.003 0.000 1.043 489 I CB 1.950 39.951 38.000 0.002 0.000 1.239 489 I HN 0.665 nan 8.210 nan 0.000 0.420 490 V N 7.843 127.761 119.914 0.005 0.000 2.384 490 V HA 0.479 4.591 4.120 -0.012 0.000 0.287 490 V C -0.252 175.847 176.094 0.009 0.000 1.020 490 V CA -0.468 61.836 62.300 0.007 0.000 0.850 490 V CB 1.417 33.244 31.823 0.007 0.000 0.987 490 V HN 0.498 nan 8.190 nan 0.000 0.436 491 L N 4.548 125.777 121.223 0.010 0.000 2.346 491 L HA 0.640 4.973 4.340 -0.012 0.000 0.276 491 L C -0.208 176.672 176.870 0.017 0.000 1.006 491 L CA -0.631 54.217 54.840 0.013 0.000 0.817 491 L CB 2.089 44.156 42.059 0.013 0.000 1.272 491 L HN 0.530 nan 8.230 nan 0.000 0.421 492 K N 2.391 122.803 120.400 0.020 0.000 2.307 492 K HA 0.798 5.111 4.320 -0.012 0.000 0.263 492 K C -1.124 175.494 176.600 0.030 0.000 0.973 492 K CA -0.321 55.981 56.287 0.024 0.000 0.846 492 K CB 1.740 34.254 32.500 0.023 0.000 1.100 492 K HN 0.730 nan 8.250 nan 0.000 0.438 493 A N 3.682 126.523 122.820 0.034 0.000 2.384 493 A HA 0.662 4.974 4.320 -0.012 0.000 0.312 493 A C -1.828 175.786 177.584 0.049 0.000 1.113 493 A CA -0.832 51.231 52.037 0.042 0.000 0.779 493 A CB 1.341 20.365 19.000 0.041 0.000 1.307 493 A HN 0.628 nan 8.150 nan 0.000 0.436 494 L N 0.603 121.859 121.223 0.056 0.000 2.325 494 L HA 0.616 4.948 4.340 -0.012 0.000 0.281 494 L C -0.252 176.658 176.870 0.067 0.000 1.004 494 L CA -0.008 54.868 54.840 0.061 0.000 0.823 494 L CB 1.450 43.538 42.059 0.050 0.000 1.236 494 L HN 0.804 nan 8.230 nan 0.000 0.415 495 E N 3.891 124.143 120.200 0.086 0.000 2.187 495 E HA 0.442 4.784 4.350 -0.012 0.000 0.268 495 E C -1.466 175.203 176.600 0.115 0.000 0.896 495 E CA -0.883 55.567 56.400 0.083 0.000 0.766 495 E CB 1.938 31.677 29.700 0.065 0.000 1.142 495 E HN 0.492 nan 8.360 nan 0.000 0.408 496 V N 4.602 124.565 119.914 0.082 0.000 2.405 496 V HA 0.153 4.266 4.120 -0.012 0.000 0.264 496 V C 1.347 177.502 176.094 0.103 0.000 1.048 496 V CA 0.841 63.196 62.300 0.091 0.000 0.966 496 V CB 0.306 32.158 31.823 0.048 0.000 1.015 496 V HN 0.868 nan 8.190 nan 0.000 0.477 497 K N 3.100 123.605 120.400 0.174 0.000 2.262 497 K HA 0.491 4.803 4.320 -0.012 0.000 0.200 497 K C 0.796 177.457 176.600 0.101 0.000 1.049 497 K CA 1.340 57.699 56.287 0.120 0.000 0.979 497 K CB -0.040 32.538 32.500 0.131 0.000 0.773 497 K HN 1.008 nan 8.250 nan 0.000 0.474 498 E N -0.956 119.314 120.200 0.116 0.000 2.335 498 E HA 0.585 4.928 4.350 -0.012 0.000 0.280 498 E C -0.071 176.579 176.600 0.083 0.000 0.918 498 E CA -0.436 56.020 56.400 0.093 0.000 0.765 498 E CB 1.141 30.911 29.700 0.116 0.000 1.218 498 E HN 0.838 nan 8.360 nan 0.000 0.425 499 G N -0.253 108.588 108.800 0.068 0.000 3.105 499 G HA2 0.621 4.574 3.960 -0.012 0.000 0.277 499 G HA3 0.621 4.574 3.960 -0.012 0.000 0.277 499 G C -0.467 174.483 174.900 0.083 0.000 1.375 499 G CA -0.169 44.975 45.100 0.074 0.000 0.962 499 G HN 0.741 nan 8.290 nan 0.000 0.541 500 S N -0.130 115.634 115.700 0.107 0.000 2.457 500 S HA 0.430 4.892 4.470 -0.012 0.000 0.289 500 S C 0.048 174.726 174.600 0.130 0.000 1.163 500 S CA -0.261 58.030 58.200 0.152 0.000 1.078 500 S CB 0.794 64.152 63.200 0.263 0.000 0.987 500 S HN 0.367 nan 8.310 nan 0.000 0.482 501 I N 4.327 124.940 120.570 0.072 0.000 2.352 501 I HA 0.286 4.449 4.170 -0.012 0.000 0.290 501 I C 0.350 176.558 176.117 0.153 0.000 1.036 501 I CA -0.388 60.947 61.300 0.058 0.000 1.336 501 I CB 0.548 38.537 38.000 -0.019 0.000 1.407 501 I HN 0.388 nan 8.210 nan 0.000 0.497 502 V N 0.000 119.990 119.914 0.126 0.000 2.409 502 V HA 0.000 4.113 4.120 -0.012 0.000 0.244 502 V CA 0.000 62.382 62.300 0.136 0.000 1.235 502 V CB 0.000 31.881 31.823 0.097 0.000 1.184 502 V HN 0.000 nan 8.190 nan 0.000 0.556