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 2c2z_1_B DATA FIRST_RESID 390 DATA SEQUENCE TRYIPDEADF LLGMATVNNC VSYRNPAEGT WYIQSLCQSL RERCPRGDDI DATA SEQUENCE LTILTEVNYE VSNKDDKKNM GKQMPQPTFT LRKKLVFPSD 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 390 T HA 0.000 nan 4.350 nan 0.000 0.228 390 T C 0.000 174.688 174.700 -0.020 0.000 1.109 390 T CA 0.000 62.077 62.100 -0.038 0.000 1.349 390 T CB 0.000 68.767 68.868 -0.168 0.000 0.612 391 R N -0.214 120.217 120.500 -0.114 0.000 2.536 391 R HA 0.703 5.044 4.340 0.001 0.000 0.279 391 R C -1.296 174.881 176.300 -0.205 0.000 1.001 391 R CA -0.715 55.371 56.100 -0.023 0.000 1.027 391 R CB 0.859 31.156 30.300 -0.006 0.000 1.096 391 R HN 0.581 nan 8.270 nan 0.000 0.502 392 Y N 1.839 122.147 120.300 0.014 0.000 2.462 392 Y HA 0.487 5.037 4.550 0.000 0.000 0.346 392 Y C 0.306 176.218 175.900 0.020 0.000 0.976 392 Y CA -1.045 57.065 58.100 0.017 0.000 1.044 392 Y CB 1.490 39.960 38.460 0.015 0.000 1.230 392 Y HN 0.435 nan 8.280 nan 0.000 0.455 393 I N -0.487 120.173 120.570 0.150 0.000 3.108 393 I HA 0.826 4.997 4.170 0.001 0.000 0.312 393 I C -2.688 173.495 176.117 0.111 0.000 1.095 393 I CA -2.778 58.586 61.300 0.106 0.000 1.000 393 I CB 1.474 39.515 38.000 0.068 0.000 1.229 393 I HN 0.302 nan 8.210 nan 0.000 0.454 394 P HA 0.104 nan 4.420 nan 0.000 0.269 394 P C -0.166 177.193 177.300 0.099 0.000 1.209 394 P CA 0.061 63.211 63.100 0.083 0.000 0.776 394 P CB 0.580 32.320 31.700 0.066 0.000 0.876 395 D N 1.404 121.857 120.400 0.090 0.000 2.149 395 D HA -0.179 4.462 4.640 0.001 0.000 0.198 395 D C 0.588 176.976 176.300 0.146 0.000 0.990 395 D CA 1.426 55.487 54.000 0.102 0.000 0.839 395 D CB 0.107 40.950 40.800 0.072 0.000 0.948 395 D HN 0.494 nan 8.370 nan 0.000 0.460 396 E N -0.357 119.909 120.200 0.110 0.000 2.394 396 E HA 0.339 4.689 4.350 0.001 0.000 0.191 396 E C -0.077 176.678 176.600 0.259 0.000 1.044 396 E CA -0.463 56.005 56.400 0.114 0.000 0.939 396 E CB 0.776 30.426 29.700 -0.084 0.000 1.089 396 E HN 0.250 nan 8.360 nan 0.000 0.456 397 A N 1.377 124.348 122.820 0.251 0.000 2.313 397 A HA 0.157 4.478 4.320 0.001 0.000 0.261 397 A C 0.270 178.017 177.584 0.272 0.000 1.090 397 A CA -0.267 51.904 52.037 0.224 0.000 0.807 397 A CB 0.272 19.352 19.000 0.133 0.000 1.055 397 A HN 0.362 nan 8.150 nan 0.000 0.492 398 D N -1.738 118.777 120.400 0.193 0.000 2.870 398 D HA -0.153 4.488 4.640 0.001 0.000 0.228 398 D C -0.811 175.511 176.300 0.037 0.000 1.147 398 D CA 1.268 55.325 54.000 0.096 0.000 0.757 398 D CB -1.672 39.127 40.800 -0.001 0.000 1.091 398 D HN 0.349 nan 8.370 nan 0.000 0.429 399 F N 0.018 120.025 119.950 0.095 0.000 2.458 399 F HA 0.590 5.117 4.527 0.001 0.000 0.330 399 F C 0.407 176.293 175.800 0.144 0.000 1.082 399 F CA -1.008 57.051 58.000 0.099 0.000 0.995 399 F CB 1.493 40.540 39.000 0.079 0.000 1.170 399 F HN -0.105 nan 8.300 nan 0.000 0.478 400 L N 4.954 126.363 121.223 0.310 0.000 2.441 400 L HA 0.599 4.939 4.340 0.001 0.000 0.270 400 L C -2.005 175.014 176.870 0.250 0.000 0.973 400 L CA -0.711 54.288 54.840 0.264 0.000 0.842 400 L CB 1.460 43.614 42.059 0.158 0.000 1.239 400 L HN 0.505 nan 8.230 nan 0.000 0.406 401 L N 4.971 126.337 121.223 0.240 0.000 2.298 401 L HA 0.867 5.208 4.340 0.001 0.000 0.284 401 L C 0.059 177.031 176.870 0.171 0.000 1.013 401 L CA 0.009 54.963 54.840 0.190 0.000 0.824 401 L CB 1.483 43.630 42.059 0.146 0.000 1.221 401 L HN 0.730 nan 8.230 nan 0.000 0.418 402 G N 6.396 115.305 108.800 0.182 0.000 2.504 402 G HA2 0.471 4.431 3.960 0.001 0.000 0.326 402 G HA3 0.471 4.431 3.960 0.001 0.000 0.326 402 G C -0.330 174.632 174.900 0.103 0.000 1.073 402 G CA -0.621 44.608 45.100 0.215 0.000 1.030 402 G HN 0.420 nan 8.290 nan 0.000 0.448 403 M N 2.288 121.859 119.600 -0.048 0.000 2.233 403 M HA 0.294 4.775 4.480 0.001 0.000 0.355 403 M C 1.371 177.322 176.300 -0.581 0.000 1.191 403 M CA -0.874 54.307 55.300 -0.199 0.000 1.101 403 M CB 1.529 34.065 32.600 -0.107 0.000 1.592 403 M HN 0.496 nan 8.290 nan 0.000 0.461 404 A N 2.379 124.772 122.820 -0.713 0.000 2.067 404 A HA 0.033 4.353 4.320 0.001 0.000 0.219 404 A C 1.065 178.415 177.584 -0.391 0.000 1.158 404 A CA 1.565 53.043 52.037 -0.932 0.000 0.661 404 A CB -0.022 18.734 19.000 -0.408 0.000 0.801 404 A HN 0.787 nan 8.150 nan 0.000 0.452 405 T N -1.881 112.527 114.554 -0.244 0.000 2.853 405 T HA 0.453 4.803 4.350 0.001 0.000 0.311 405 T C -0.377 174.270 174.700 -0.088 0.000 1.307 405 T CA -0.052 61.973 62.100 -0.124 0.000 1.019 405 T CB 0.948 69.752 68.868 -0.107 0.000 1.264 405 T HN 0.801 nan 8.240 nan 0.000 0.497 406 V N 2.514 122.398 119.914 -0.049 0.000 3.237 406 V HA 0.479 4.600 4.120 0.001 0.000 0.305 406 V C 0.908 176.977 176.094 -0.041 0.000 1.096 406 V CA -0.803 61.478 62.300 -0.033 0.000 1.130 406 V CB -0.003 31.813 31.823 -0.013 0.000 1.048 406 V HN 0.965 nan 8.190 nan 0.000 0.484 407 N N 2.404 121.084 118.700 -0.034 0.000 2.381 407 N HA 0.112 4.852 4.740 0.001 0.000 0.241 407 N C 0.708 176.197 175.510 -0.036 0.000 1.279 407 N CA 1.064 54.092 53.050 -0.036 0.000 0.896 407 N CB -0.123 38.347 38.487 -0.029 0.000 1.118 407 N HN 0.953 nan 8.380 nan 0.000 0.438 408 N N -1.509 117.167 118.700 -0.040 0.000 2.951 408 N HA -0.206 4.535 4.740 0.001 0.000 0.213 408 N C -0.871 174.609 175.510 -0.050 0.000 0.877 408 N CA 1.170 54.197 53.050 -0.039 0.000 1.042 408 N CB -1.615 36.855 38.487 -0.028 0.000 1.005 408 N HN 0.408 nan 8.380 nan 0.000 0.604 409 C N 0.746 120.010 119.300 -0.060 0.000 2.505 409 C HA 0.761 5.221 4.460 0.001 0.000 0.358 409 C C 1.316 176.227 174.990 -0.132 0.000 1.226 409 C CA -0.951 58.018 59.018 -0.081 0.000 1.900 409 C CB 1.773 29.478 27.740 -0.058 0.000 2.306 409 C HN 0.235 nan 8.230 nan 0.000 0.512 410 V N 1.164 120.960 119.914 -0.196 0.000 3.083 410 V HA 0.776 4.896 4.120 0.001 0.000 0.306 410 V C 0.061 175.908 176.094 -0.410 0.000 1.077 410 V CA -0.065 62.044 62.300 -0.318 0.000 1.073 410 V CB 1.265 32.820 31.823 -0.446 0.000 1.081 410 V HN 1.048 nan 8.190 nan 0.000 0.474 411 S N 1.461 116.890 115.700 -0.452 0.000 2.542 411 S HA 0.754 5.225 4.470 0.001 0.000 0.293 411 S C -1.198 173.043 174.600 -0.599 0.000 1.089 411 S CA -0.695 57.264 58.200 -0.402 0.000 0.961 411 S CB 1.326 64.412 63.200 -0.190 0.000 1.062 411 S HN 0.683 nan 8.310 nan 0.000 0.483 412 Y N 0.873 120.898 120.300 -0.458 0.000 2.352 412 Y HA 0.673 5.223 4.550 0.001 0.000 0.326 412 Y C 0.730 176.372 175.900 -0.430 0.000 1.166 412 Y CA -0.716 56.987 58.100 -0.661 0.000 1.182 412 Y CB 1.369 38.900 38.460 -1.548 0.000 1.216 412 Y HN 0.814 nan 8.280 nan 0.000 0.474 413 R N 2.677 123.113 120.500 -0.108 0.000 2.514 413 R HA 0.315 4.656 4.340 0.001 0.000 0.296 413 R C -1.590 174.724 176.300 0.024 0.000 1.012 413 R CA -0.669 55.421 56.100 -0.016 0.000 0.897 413 R CB 0.814 31.108 30.300 -0.009 0.000 1.184 413 R HN 0.696 nan 8.270 nan 0.000 0.440 414 N N 5.389 124.139 118.700 0.084 0.000 2.439 414 N HA 0.219 4.959 4.740 0.001 0.000 0.249 414 N C -2.032 173.521 175.510 0.073 0.000 1.003 414 N CA -2.166 50.944 53.050 0.100 0.000 0.942 414 N CB 1.829 40.414 38.487 0.163 0.000 1.115 414 N HN 0.428 nan 8.380 nan 0.000 0.505 415 P HA -0.075 nan 4.420 nan 0.000 0.220 415 P C 0.237 177.561 177.300 0.040 0.000 1.144 415 P CA 1.083 64.206 63.100 0.039 0.000 0.800 415 P CB 0.356 32.073 31.700 0.029 0.000 0.772 416 A N -1.578 121.270 122.820 0.047 0.000 2.390 416 A HA 0.104 4.425 4.320 0.001 0.000 0.232 416 A C 1.665 179.278 177.584 0.047 0.000 1.233 416 A CA 0.417 52.478 52.037 0.041 0.000 0.907 416 A CB 0.044 19.066 19.000 0.036 0.000 0.967 416 A HN -0.040 nan 8.150 nan 0.000 0.512 417 E N -1.374 118.864 120.200 0.063 0.000 2.489 417 E HA 0.337 4.688 4.350 0.001 0.000 0.208 417 E C 0.867 177.514 176.600 0.078 0.000 0.814 417 E CA 0.936 57.377 56.400 0.069 0.000 1.348 417 E CB 1.018 30.770 29.700 0.088 0.000 1.334 417 E HN 0.674 nan 8.360 nan 0.000 0.672 418 G N 1.343 110.197 108.800 0.091 0.000 2.373 418 G HA2 -0.133 3.827 3.960 0.001 0.000 0.634 418 G HA3 -0.133 3.827 3.960 0.001 0.000 0.634 418 G C -0.162 174.822 174.900 0.139 0.000 1.267 418 G CA -0.392 44.763 45.100 0.093 0.000 1.008 418 G HN 0.124 nan 8.290 nan 0.000 0.497 419 T N -1.760 112.880 114.554 0.142 0.000 2.904 419 T HA 0.424 4.775 4.350 0.001 0.000 0.290 419 T C 1.173 176.072 174.700 0.332 0.000 1.018 419 T CA 0.524 62.738 62.100 0.190 0.000 1.075 419 T CB 1.243 70.204 68.868 0.154 0.000 0.986 419 T HN 0.660 nan 8.240 nan 0.000 0.523 420 W N 0.452 121.840 121.300 0.147 0.000 2.318 420 W HA -0.094 4.567 4.660 0.001 0.000 0.313 420 W C 2.217 178.835 176.519 0.164 0.000 1.221 420 W CA 0.816 58.247 57.345 0.143 0.000 1.266 420 W CB -1.474 28.092 29.460 0.177 0.000 1.150 420 W HN 0.931 nan 8.180 nan 0.000 0.496 421 Y N 0.586 121.073 120.300 0.311 0.000 2.089 421 Y HA -0.232 4.319 4.550 0.001 0.000 0.282 421 Y C 2.374 178.355 175.900 0.135 0.000 1.139 421 Y CA 1.869 60.084 58.100 0.191 0.000 1.123 421 Y CB -0.920 37.628 38.460 0.147 0.000 0.980 421 Y HN -0.259 nan 8.280 nan 0.000 0.493 422 I N 0.431 121.023 120.570 0.037 0.000 2.226 422 I HA -0.291 3.879 4.170 0.001 0.000 0.245 422 I C 2.235 178.313 176.117 -0.065 0.000 1.100 422 I CA 1.401 62.643 61.300 -0.097 0.000 1.374 422 I CB -1.441 36.576 38.000 0.029 0.000 1.057 422 I HN 0.373 nan 8.210 nan 0.000 0.413 423 Q N -0.029 119.787 119.800 0.027 0.000 2.124 423 Q HA -0.150 4.191 4.340 0.001 0.000 0.202 423 Q C 2.454 178.451 176.000 -0.004 0.000 0.977 423 Q CA 1.683 57.502 55.803 0.025 0.000 0.850 423 Q CB -0.571 28.210 28.738 0.072 0.000 0.901 423 Q HN 0.437 nan 8.270 nan 0.000 0.429 424 S N 0.482 116.182 115.700 0.000 0.000 2.368 424 S HA -0.107 4.363 4.470 0.001 0.000 0.224 424 S C 1.895 176.456 174.600 -0.064 0.000 1.029 424 S CA 0.692 58.884 58.200 -0.013 0.000 0.988 424 S CB -0.123 63.097 63.200 0.034 0.000 0.838 424 S HN 0.279 nan 8.310 nan 0.000 0.462 425 L N 1.628 122.748 121.223 -0.171 0.000 2.012 425 L HA -0.057 4.283 4.340 0.001 0.000 0.210 425 L C 2.473 179.281 176.870 -0.103 0.000 1.073 425 L CA 2.074 56.790 54.840 -0.207 0.000 0.748 425 L CB -1.199 40.605 42.059 -0.425 0.000 0.891 425 L HN 0.455 nan 8.230 nan 0.000 0.431 426 C N -0.727 118.521 119.300 -0.088 0.000 2.440 426 C HA -0.150 4.310 4.460 0.001 0.000 0.278 426 C C 2.764 177.736 174.990 -0.030 0.000 1.295 426 C CA 0.997 59.985 59.018 -0.050 0.000 1.738 426 C CB -0.920 26.795 27.740 -0.042 0.000 1.987 426 C HN 0.723 nan 8.230 nan 0.000 0.492 427 Q N 1.003 120.788 119.800 -0.026 0.000 2.084 427 Q HA -0.172 4.169 4.340 0.001 0.000 0.202 427 Q C 2.172 178.166 176.000 -0.011 0.000 0.978 427 Q CA 2.090 57.884 55.803 -0.014 0.000 0.844 427 Q CB -0.094 28.638 28.738 -0.011 0.000 0.898 427 Q HN 0.619 nan 8.270 nan 0.000 0.426 428 S N 0.576 116.269 115.700 -0.012 0.000 2.383 428 S HA -0.075 4.395 4.470 0.001 0.000 0.227 428 S C 1.865 176.468 174.600 0.004 0.000 1.026 428 S CA 0.956 59.154 58.200 -0.004 0.000 0.981 428 S CB -0.177 63.023 63.200 -0.001 0.000 0.818 428 S HN 0.345 nan 8.310 nan 0.000 0.472 429 L N 0.915 122.142 121.223 0.007 0.000 2.027 429 L HA -0.085 4.256 4.340 0.001 0.000 0.206 429 L C 2.695 179.580 176.870 0.025 0.000 1.074 429 L CA 1.262 56.122 54.840 0.033 0.000 0.745 429 L CB -0.403 41.676 42.059 0.033 0.000 0.898 429 L HN 0.205 nan 8.230 nan 0.000 0.433 430 R N -0.284 120.219 120.500 0.005 0.000 2.081 430 R HA -0.205 4.135 4.340 0.001 0.000 0.235 430 R C 2.240 178.542 176.300 0.003 0.000 1.131 430 R CA 1.630 57.731 56.100 0.002 0.000 0.960 430 R CB -0.257 30.039 30.300 -0.006 0.000 0.856 430 R HN 0.418 nan 8.270 nan 0.000 0.436 431 E N 0.687 120.887 120.200 0.001 0.000 2.112 431 E HA -0.117 4.234 4.350 0.001 0.000 0.190 431 E C 1.759 178.358 176.600 -0.001 0.000 0.979 431 E CA 0.702 57.100 56.400 -0.002 0.000 0.814 431 E CB 0.286 29.982 29.700 -0.007 0.000 0.762 431 E HN 0.277 nan 8.360 nan 0.000 0.460 432 R N -0.482 120.019 120.500 0.003 0.000 2.206 432 R HA 0.131 4.472 4.340 0.001 0.000 0.198 432 R C 2.501 178.806 176.300 0.008 0.000 0.986 432 R CA 0.521 56.621 56.100 -0.000 0.000 1.029 432 R CB -0.164 30.132 30.300 -0.006 0.000 0.966 432 R HN 0.217 nan 8.270 nan 0.000 0.487 433 C N 1.518 120.836 119.300 0.029 0.000 2.413 433 C HA -0.018 4.442 4.460 0.001 0.000 0.276 433 C C -0.488 174.519 174.990 0.029 0.000 1.248 433 C CA 0.548 59.595 59.018 0.047 0.000 1.742 433 C CB -1.032 26.768 27.740 0.100 0.000 2.017 433 C HN 0.283 nan 8.230 nan 0.000 0.481 434 P HA -0.069 nan 4.420 nan 0.000 0.225 434 P C 1.251 178.553 177.300 0.003 0.000 1.148 434 P CA 1.229 64.335 63.100 0.011 0.000 0.779 434 P CB -0.164 31.540 31.700 0.007 0.000 0.780 435 R N -1.968 118.531 120.500 -0.001 0.000 2.276 435 R HA 0.261 4.601 4.340 0.001 0.000 0.196 435 R C 1.394 177.686 176.300 -0.014 0.000 0.961 435 R CA 0.743 56.838 56.100 -0.009 0.000 1.024 435 R CB -0.317 29.975 30.300 -0.013 0.000 0.940 435 R HN 0.133 nan 8.270 nan 0.000 0.480 436 G N 1.094 109.887 108.800 -0.013 0.000 2.157 436 G HA2 -0.215 3.745 3.960 0.001 0.000 0.239 436 G HA3 -0.215 3.745 3.960 0.001 0.000 0.239 436 G C -0.461 174.416 174.900 -0.039 0.000 0.982 436 G CA -0.097 44.989 45.100 -0.023 0.000 0.650 436 G HN 0.255 nan 8.290 nan 0.000 0.527 437 D N 2.057 122.435 120.400 -0.037 0.000 2.414 437 D HA 0.328 4.968 4.640 0.001 0.000 0.242 437 D C 0.811 177.064 176.300 -0.078 0.000 1.129 437 D CA 0.476 54.446 54.000 -0.050 0.000 0.885 437 D CB 0.894 41.671 40.800 -0.039 0.000 1.198 437 D HN 0.589 nan 8.370 nan 0.000 0.437 438 D N 0.614 120.954 120.400 -0.100 0.000 2.383 438 D HA -0.018 4.622 4.640 0.001 0.000 0.248 438 D C 1.222 177.429 176.300 -0.154 0.000 1.170 438 D CA -0.635 53.273 54.000 -0.154 0.000 0.977 438 D CB 1.444 42.151 40.800 -0.154 0.000 1.120 438 D HN 0.136 nan 8.370 nan 0.000 0.481 439 I N 0.266 120.705 120.570 -0.218 0.000 2.286 439 I HA -0.224 3.946 4.170 0.001 0.000 0.248 439 I C 2.125 178.170 176.117 -0.120 0.000 1.115 439 I CA 1.097 62.301 61.300 -0.159 0.000 1.392 439 I CB -0.257 37.624 38.000 -0.198 0.000 1.065 439 I HN 0.446 nan 8.210 nan 0.000 0.418 440 L N -0.758 120.356 121.223 -0.181 0.000 2.093 440 L HA -0.193 4.147 4.340 0.001 0.000 0.208 440 L C 2.330 179.146 176.870 -0.089 0.000 1.085 440 L CA 1.643 56.374 54.840 -0.181 0.000 0.755 440 L CB -1.102 40.773 42.059 -0.307 0.000 0.904 440 L HN 0.197 nan 8.230 nan 0.000 0.435 441 T N 0.060 114.565 114.554 -0.082 0.000 2.821 441 T HA -0.073 4.278 4.350 0.001 0.000 0.267 441 T C 1.940 176.624 174.700 -0.026 0.000 1.046 441 T CA 1.086 63.158 62.100 -0.048 0.000 1.139 441 T CB -0.069 68.767 68.868 -0.054 0.000 0.871 441 T HN 0.186 nan 8.240 nan 0.000 0.454 442 I N 0.681 121.235 120.570 -0.027 0.000 2.252 442 I HA -0.085 4.086 4.170 0.001 0.000 0.245 442 I C 2.136 178.267 176.117 0.024 0.000 1.102 442 I CA 1.123 62.422 61.300 -0.003 0.000 1.385 442 I CB -0.295 37.706 38.000 0.003 0.000 1.064 442 I HN 0.198 nan 8.210 nan 0.000 0.414 443 L N -0.039 121.203 121.223 0.031 0.000 2.201 443 L HA -0.157 4.183 4.340 0.001 0.000 0.212 443 L C 2.498 179.426 176.870 0.096 0.000 1.105 443 L CA 1.146 56.034 54.840 0.080 0.000 0.775 443 L CB -0.699 41.414 42.059 0.090 0.000 0.913 443 L HN 0.246 nan 8.230 nan 0.000 0.440 444 T N -0.997 113.595 114.554 0.064 0.000 2.821 444 T HA -0.217 4.133 4.350 0.001 0.000 0.267 444 T C 1.766 176.527 174.700 0.102 0.000 1.046 444 T CA 1.380 63.528 62.100 0.079 0.000 1.139 444 T CB -0.011 68.885 68.868 0.047 0.000 0.871 444 T HN 0.392 nan 8.240 nan 0.000 0.454 445 E N 0.597 120.838 120.200 0.068 0.000 2.106 445 E HA -0.104 4.247 4.350 0.001 0.000 0.192 445 E C 2.105 178.784 176.600 0.132 0.000 0.984 445 E CA 0.767 57.211 56.400 0.073 0.000 0.806 445 E CB -0.052 29.656 29.700 0.013 0.000 0.750 445 E HN 0.242 nan 8.360 nan 0.000 0.458 446 V N 1.837 121.820 119.914 0.115 0.000 2.343 446 V HA -0.252 3.869 4.120 0.001 0.000 0.247 446 V C 2.036 178.238 176.094 0.181 0.000 1.051 446 V CA 1.841 64.221 62.300 0.134 0.000 1.036 446 V CB -0.678 31.224 31.823 0.131 0.000 0.654 446 V HN 0.332 nan 8.190 nan 0.000 0.451 447 N N -0.527 118.283 118.700 0.184 0.000 2.104 447 N HA -0.209 4.532 4.740 0.001 0.000 0.190 447 N C 1.727 177.327 175.510 0.149 0.000 1.024 447 N CA 1.802 54.952 53.050 0.167 0.000 0.853 447 N CB -0.526 38.048 38.487 0.146 0.000 1.008 447 N HN 0.646 nan 8.380 nan 0.000 0.424 448 Y N 2.010 122.340 120.300 0.049 0.000 2.145 448 Y HA -0.153 4.398 4.550 0.001 0.000 0.286 448 Y C 2.161 178.067 175.900 0.010 0.000 1.145 448 Y CA 1.546 59.661 58.100 0.026 0.000 1.148 448 Y CB -0.061 38.408 38.460 0.016 0.000 0.981 448 Y HN -0.012 nan 8.280 nan 0.000 0.507 449 E N -0.301 120.037 120.200 0.231 0.000 2.051 449 E HA -0.166 4.185 4.350 0.001 0.000 0.192 449 E C 2.433 179.011 176.600 -0.035 0.000 0.991 449 E CA 1.566 58.027 56.400 0.102 0.000 0.799 449 E CB -0.737 29.023 29.700 0.101 0.000 0.748 449 E HN 0.411 nan 8.360 nan 0.000 0.449 450 V N 1.337 121.268 119.914 0.027 0.000 2.515 450 V HA -0.178 3.943 4.120 0.001 0.000 0.250 450 V C 2.284 178.365 176.094 -0.021 0.000 1.058 450 V CA 1.603 63.921 62.300 0.030 0.000 1.064 450 V CB -0.466 31.487 31.823 0.218 0.000 0.675 450 V HN 0.156 nan 8.190 nan 0.000 0.461 451 S N 0.619 116.298 115.700 -0.034 0.000 2.469 451 S HA -0.112 4.358 4.470 0.001 0.000 0.238 451 S C 1.648 176.156 174.600 -0.153 0.000 0.998 451 S CA 0.917 59.077 58.200 -0.068 0.000 0.957 451 S CB -0.328 62.810 63.200 -0.103 0.000 0.764 451 S HN 0.625 nan 8.310 nan 0.000 0.514 452 N N 0.969 119.533 118.700 -0.227 0.000 2.353 452 N HA 0.113 4.853 4.740 0.001 0.000 0.185 452 N C 0.055 175.412 175.510 -0.255 0.000 1.098 452 N CA 0.371 53.279 53.050 -0.238 0.000 0.872 452 N CB 0.297 38.634 38.487 -0.250 0.000 0.970 452 N HN 0.461 nan 8.380 nan 0.000 0.467 453 K N 1.076 121.251 120.400 -0.374 0.000 2.098 453 K HA 0.249 4.569 4.320 0.001 0.000 0.257 453 K C -0.611 175.720 176.600 -0.447 0.000 0.999 453 K CA -0.445 55.454 56.287 -0.648 0.000 0.924 453 K CB 0.832 32.475 32.500 -1.428 0.000 1.028 453 K HN 0.091 nan 8.250 nan 0.000 0.466 454 D N -1.085 119.124 120.400 -0.318 0.000 2.609 454 D HA 0.096 4.737 4.640 0.001 0.000 0.239 454 D C -1.623 174.772 176.300 0.158 0.000 1.229 454 D CA -0.836 53.195 54.000 0.053 0.000 0.808 454 D CB 1.192 41.992 40.800 -0.001 0.000 1.448 454 D HN 0.289 nan 8.370 nan 0.000 0.433 455 D N 0.296 120.751 120.400 0.091 0.000 2.485 455 D HA 0.241 4.881 4.640 0.001 0.000 0.229 455 D C 0.416 176.710 176.300 -0.009 0.000 1.101 455 D CA -0.523 53.429 54.000 -0.080 0.000 0.906 455 D CB 1.200 41.741 40.800 -0.432 0.000 1.019 455 D HN 0.289 nan 8.370 nan 0.000 0.516 456 K N 1.943 122.346 120.400 0.004 0.000 2.034 456 K HA -0.155 4.165 4.320 0.001 0.000 0.214 456 K C 1.740 178.348 176.600 0.014 0.000 1.051 456 K CA 1.254 57.547 56.287 0.010 0.000 0.931 456 K CB 0.046 32.550 32.500 0.007 0.000 0.715 456 K HN 0.258 nan 8.250 nan 0.000 0.446 457 K N 0.623 121.031 120.400 0.013 0.000 2.189 457 K HA -0.149 4.172 4.320 0.001 0.000 0.207 457 K C 0.736 177.354 176.600 0.029 0.000 1.046 457 K CA 1.366 57.665 56.287 0.020 0.000 0.928 457 K CB -0.217 32.296 32.500 0.022 0.000 0.720 457 K HN 0.321 nan 8.250 nan 0.000 0.458 458 N N -0.749 117.974 118.700 0.039 0.000 2.160 458 N HA 0.084 4.825 4.740 0.001 0.000 0.226 458 N C -0.299 175.244 175.510 0.055 0.000 1.256 458 N CA -0.066 53.015 53.050 0.052 0.000 0.890 458 N CB 0.683 39.217 38.487 0.079 0.000 1.116 458 N HN -0.053 nan 8.380 nan 0.000 0.517 459 M N 0.197 119.824 119.600 0.046 0.000 2.461 459 M HA -0.126 4.355 4.480 0.001 0.000 0.203 459 M C 0.419 176.764 176.300 0.074 0.000 0.428 459 M CA 0.403 55.731 55.300 0.047 0.000 0.509 459 M CB -2.350 30.272 32.600 0.036 0.000 1.851 459 M HN 0.116 nan 8.290 nan 0.000 0.834 460 G N 0.453 109.316 108.800 0.105 0.000 2.451 460 G HA2 0.637 4.598 3.960 0.001 0.000 0.303 460 G HA3 0.637 4.598 3.960 0.001 0.000 0.303 460 G C 0.290 175.328 174.900 0.230 0.000 1.166 460 G CA -0.521 44.687 45.100 0.180 0.000 0.884 460 G HN 0.202 nan 8.290 nan 0.000 0.514 461 K N -0.450 120.117 120.400 0.278 0.000 2.349 461 K HA 0.532 4.852 4.320 0.001 0.000 0.243 461 K C -0.868 175.986 176.600 0.423 0.000 1.058 461 K CA -0.826 55.660 56.287 0.331 0.000 0.871 461 K CB 2.187 34.795 32.500 0.179 0.000 1.337 461 K HN 0.604 nan 8.250 nan 0.000 0.469 462 Q N 0.900 120.962 119.800 0.436 0.000 2.289 462 Q HA 0.470 4.810 4.340 0.001 0.000 0.270 462 Q C -1.704 174.434 176.000 0.230 0.000 1.038 462 Q CA -0.613 55.401 55.803 0.352 0.000 0.812 462 Q CB 1.824 30.895 28.738 0.555 0.000 1.300 462 Q HN 0.439 nan 8.270 nan 0.000 0.427 463 M N 5.709 125.386 119.600 0.128 0.000 2.018 463 M HA 0.489 4.970 4.480 0.001 0.000 0.311 463 M C -2.648 173.681 176.300 0.048 0.000 0.928 463 M CA -1.917 53.436 55.300 0.088 0.000 0.911 463 M CB 1.593 34.229 32.600 0.060 0.000 1.447 463 M HN 0.310 nan 8.290 nan 0.000 0.407 464 P HA 0.170 nan 4.420 nan 0.000 0.272 464 P C -1.690 175.615 177.300 0.007 0.000 1.240 464 P CA -0.251 62.838 63.100 -0.020 0.000 0.791 464 P CB 0.485 32.246 31.700 0.102 0.000 0.978 465 Q N 1.473 121.256 119.800 -0.029 0.000 2.406 465 Q HA 0.352 4.692 4.340 0.001 0.000 0.244 465 Q C -2.932 173.102 176.000 0.056 0.000 0.884 465 Q CA -1.760 54.058 55.803 0.025 0.000 0.813 465 Q CB 1.575 30.316 28.738 0.005 0.000 1.368 465 Q HN 0.206 nan 8.270 nan 0.000 0.439 466 P HA 0.424 nan 4.420 nan 0.000 0.284 466 P C -1.226 176.191 177.300 0.195 0.000 1.258 466 P CA -0.262 62.939 63.100 0.167 0.000 0.824 466 P CB 1.620 33.435 31.700 0.192 0.000 1.038 467 T N 2.046 116.730 114.554 0.217 0.000 2.916 467 T HA 0.730 5.080 4.350 0.001 0.000 0.298 467 T C -1.020 173.853 174.700 0.289 0.000 1.031 467 T CA -0.273 61.929 62.100 0.170 0.000 0.993 467 T CB 0.457 69.365 68.868 0.066 0.000 1.045 467 T HN 0.344 nan 8.240 nan 0.000 0.454 468 F N -0.753 119.235 119.950 0.062 0.000 2.668 468 F HA 0.703 5.230 4.527 -0.000 0.000 0.309 468 F C 0.368 176.215 175.800 0.078 0.000 1.117 468 F CA -1.075 56.975 58.000 0.084 0.000 0.951 468 F CB 1.222 40.266 39.000 0.073 0.000 1.323 468 F HN 0.456 nan 8.300 nan 0.000 0.451 469 T N -0.524 114.189 114.554 0.265 0.000 3.231 469 T HA 0.400 4.750 4.350 0.001 0.000 0.292 469 T C 0.073 174.932 174.700 0.265 0.000 1.001 469 T CA -0.200 62.000 62.100 0.166 0.000 0.920 469 T CB -0.576 68.385 68.868 0.155 0.000 1.140 469 T HN 0.618 nan 8.240 nan 0.000 0.525 470 L N 1.616 123.089 121.223 0.416 0.000 2.514 470 L HA 0.303 4.644 4.340 0.001 0.000 0.280 470 L C 1.566 178.569 176.870 0.222 0.000 1.223 470 L CA -0.045 54.951 54.840 0.261 0.000 0.864 470 L CB 0.490 42.646 42.059 0.162 0.000 1.118 470 L HN 0.209 nan 8.230 nan 0.000 0.494 471 R N 1.639 122.212 120.500 0.121 0.000 2.365 471 R HA 0.230 4.570 4.340 0.001 0.000 0.223 471 R C -0.269 176.064 176.300 0.055 0.000 0.899 471 R CA 0.075 56.231 56.100 0.092 0.000 1.059 471 R CB 0.553 30.894 30.300 0.069 0.000 1.086 471 R HN 0.571 nan 8.270 nan 0.000 0.522 472 K N 0.052 120.470 120.400 0.030 0.000 2.469 472 K HA 0.354 4.675 4.320 0.001 0.000 0.268 472 K C -0.873 175.700 176.600 -0.044 0.000 1.027 472 K CA -1.063 55.221 56.287 -0.005 0.000 0.893 472 K CB 1.624 34.116 32.500 -0.015 0.000 1.460 472 K HN -0.278 nan 8.250 nan 0.000 0.449 473 K N 1.441 121.804 120.400 -0.063 0.000 2.326 473 K HA 0.168 4.489 4.320 0.001 0.000 0.275 473 K C -0.612 175.904 176.600 -0.140 0.000 1.018 473 K CA -0.364 55.860 56.287 -0.105 0.000 0.962 473 K CB 0.449 32.895 32.500 -0.089 0.000 0.953 473 K HN 0.331 nan 8.250 nan 0.000 0.475 474 L N 4.230 125.329 121.223 -0.207 0.000 2.319 474 L HA 0.304 4.644 4.340 0.001 0.000 0.281 474 L C -0.861 175.755 176.870 -0.424 0.000 1.005 474 L CA -0.703 53.956 54.840 -0.302 0.000 0.828 474 L CB 1.433 43.295 42.059 -0.329 0.000 1.227 474 L HN 0.362 nan 8.230 nan 0.000 0.415 475 V N 1.348 121.016 119.914 -0.409 0.000 2.914 475 V HA 0.654 4.775 4.120 0.001 0.000 0.314 475 V C -0.974 174.887 176.094 -0.387 0.000 1.084 475 V CA -0.621 61.451 62.300 -0.381 0.000 0.963 475 V CB 1.970 33.693 31.823 -0.167 0.000 1.025 475 V HN 0.526 nan 8.190 nan 0.000 0.432 476 F N 2.619 122.553 119.950 -0.027 0.000 2.363 476 F HA 0.655 5.184 4.527 0.003 0.000 0.366 476 F C -2.171 173.617 175.800 -0.021 0.000 1.083 476 F CA -2.652 55.334 58.000 -0.024 0.000 1.176 476 F CB 0.513 39.499 39.000 -0.023 0.000 1.432 476 F HN 0.381 nan 8.300 nan 0.000 0.482 477 P HA 0.053 nan 4.420 nan 0.000 0.267 477 P C 0.784 178.125 177.300 0.067 0.000 1.200 477 P CA 0.221 63.363 63.100 0.070 0.000 0.772 477 P CB 0.833 32.559 31.700 0.043 0.000 0.855 478 S N -0.457 115.267 115.700 0.042 0.000 2.503 478 S HA -0.010 4.461 4.470 0.001 0.000 0.217 478 S C 0.642 175.252 174.600 0.016 0.000 0.999 478 S CA -0.125 58.092 58.200 0.027 0.000 0.914 478 S CB -0.481 62.731 63.200 0.020 0.000 0.782 478 S HN 0.583 nan 8.310 nan 0.000 0.520 479 D N 0.000 120.409 120.400 0.016 0.000 6.856 479 D HA 0.000 4.641 4.640 0.001 0.000 0.175 479 D CA 0.000 54.006 54.000 0.009 0.000 0.868 479 D CB 0.000 40.804 40.800 0.007 0.000 0.688 479 D HN 0.000 nan 8.370 nan 0.000 0.683