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 2vsp_1_C DATA FIRST_RESID 374 DATA SEQUENCE MKPKLCRLAK GENGYGFHLN AIRGLPGSFI KEVQKGGPAD LAGLEDEDVI DATA SEQUENCE IEVNGVNVLD EPYEKVVDRI QSSGKNVTLL VCG 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 374 M HA 0.000 nan 4.480 nan 0.000 0.227 374 M C 0.000 176.293 176.300 -0.012 0.000 1.140 374 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 374 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 375 K N 2.431 122.823 120.400 -0.013 0.000 2.687 375 K HA 0.445 4.761 4.320 -0.006 0.000 0.197 375 K C -2.771 173.820 176.600 -0.016 0.000 1.049 375 K CA -1.596 54.682 56.287 -0.014 0.000 1.030 375 K CB 1.269 33.760 32.500 -0.015 0.000 1.261 375 K HN 0.026 nan 8.250 nan 0.000 0.565 376 P HA 0.136 nan 4.420 nan 0.000 0.275 376 P C -1.037 176.250 177.300 -0.021 0.000 1.228 376 P CA -0.465 62.625 63.100 -0.017 0.000 0.786 376 P CB 0.741 32.432 31.700 -0.014 0.000 0.927 377 K N 1.655 122.039 120.400 -0.028 0.000 2.565 377 K HA 0.462 4.778 4.320 -0.006 0.000 0.249 377 K C -1.345 175.231 176.600 -0.039 0.000 0.958 377 K CA -0.856 55.410 56.287 -0.034 0.000 0.806 377 K CB 1.846 34.320 32.500 -0.043 0.000 1.194 377 K HN 0.227 nan 8.250 nan 0.000 0.434 378 L N 4.446 125.648 121.223 -0.034 0.000 2.272 378 L HA 0.551 4.887 4.340 -0.006 0.000 0.289 378 L C -0.668 176.177 176.870 -0.041 0.000 1.032 378 L CA -0.127 54.692 54.840 -0.036 0.000 0.810 378 L CB 0.577 42.620 42.059 -0.026 0.000 1.205 378 L HN 0.947 nan 8.230 nan 0.000 0.422 379 C N 3.387 122.656 119.300 -0.053 0.000 3.285 379 C HA 0.830 5.286 4.460 -0.006 0.000 0.320 379 C C -0.668 174.287 174.990 -0.058 0.000 1.411 379 C CA -1.139 57.847 59.018 -0.054 0.000 1.429 379 C CB 2.058 29.758 27.740 -0.067 0.000 1.812 379 C HN 1.005 nan 8.230 nan 0.000 0.454 380 R N 1.366 121.838 120.500 -0.045 0.000 2.500 380 R HA 0.652 4.989 4.340 -0.006 0.000 0.299 380 R C -1.751 174.536 176.300 -0.022 0.000 1.038 380 R CA -0.516 55.559 56.100 -0.040 0.000 0.903 380 R CB 0.894 31.182 30.300 -0.019 0.000 1.177 380 R HN 0.908 nan 8.270 nan 0.000 0.455 381 L N 3.589 124.785 121.223 -0.043 0.000 2.292 381 L HA 0.542 4.878 4.340 -0.006 0.000 0.284 381 L C 0.275 177.235 176.870 0.151 0.000 1.065 381 L CA -0.694 54.167 54.840 0.035 0.000 0.806 381 L CB 1.701 43.741 42.059 -0.032 0.000 1.175 381 L HN 0.682 nan 8.230 nan 0.000 0.431 382 A N 4.025 126.950 122.820 0.174 0.000 2.274 382 A HA 0.322 4.638 4.320 -0.006 0.000 0.309 382 A C -0.075 177.636 177.584 0.213 0.000 1.226 382 A CA -0.582 51.565 52.037 0.182 0.000 0.853 382 A CB 0.462 19.518 19.000 0.094 0.000 1.146 382 A HN 0.734 nan 8.150 nan 0.000 0.518 383 K N 1.910 122.408 120.400 0.163 0.000 2.489 383 K HA 0.271 4.587 4.320 -0.006 0.000 0.278 383 K C 0.762 177.314 176.600 -0.080 0.000 1.000 383 K CA 0.843 57.040 56.287 -0.151 0.000 1.012 383 K CB 0.380 32.674 32.500 -0.345 0.000 0.903 383 K HN 0.827 nan 8.250 nan 0.000 0.485 384 G N 1.348 110.087 108.800 -0.102 0.000 2.613 384 G HA2 0.321 4.278 3.960 -0.006 0.000 0.303 384 G HA3 0.321 4.278 3.960 -0.006 0.000 0.303 384 G C 0.744 175.599 174.900 -0.074 0.000 1.312 384 G CA 0.156 45.225 45.100 -0.052 0.000 1.036 384 G HN 0.734 nan 8.290 nan 0.000 0.513 385 E N -1.847 118.325 120.200 -0.046 0.000 2.171 385 E HA -0.131 4.215 4.350 -0.006 0.000 0.197 385 E C 1.462 178.026 176.600 -0.061 0.000 0.997 385 E CA 1.947 58.319 56.400 -0.046 0.000 0.810 385 E CB -1.049 28.635 29.700 -0.027 0.000 0.738 385 E HN 1.219 nan 8.360 nan 0.000 0.467 386 N N -0.680 117.982 118.700 -0.063 0.000 2.696 386 N HA 0.541 5.277 4.740 -0.006 0.000 0.308 386 N C 0.900 176.342 175.510 -0.114 0.000 1.915 386 N CA 0.621 53.627 53.050 -0.074 0.000 0.906 386 N CB -0.152 38.311 38.487 -0.040 0.000 1.284 386 N HN 1.248 nan 8.380 nan 0.000 0.488 387 G N -0.218 108.469 108.800 -0.188 0.000 2.584 387 G HA2 -0.249 3.708 3.960 -0.006 0.000 0.229 387 G HA3 -0.249 3.708 3.960 -0.006 0.000 0.229 387 G C 0.239 174.963 174.900 -0.293 0.000 1.320 387 G CA 0.405 45.315 45.100 -0.318 0.000 0.891 387 G HN 0.641 nan 8.290 nan 0.000 0.573 388 Y N 1.582 121.844 120.300 -0.064 0.000 2.511 388 Y HA 0.369 4.917 4.550 -0.003 0.000 0.279 388 Y C 2.375 178.357 175.900 0.137 0.000 1.157 388 Y CA 1.239 59.374 58.100 0.059 0.000 1.300 388 Y CB -0.027 38.531 38.460 0.163 0.000 1.052 388 Y HN 2.047 nan 8.280 nan 0.000 0.529 389 G N 0.691 109.568 108.800 0.129 0.000 2.248 389 G HA2 -0.237 3.719 3.960 -0.006 0.000 0.263 389 G HA3 -0.237 3.719 3.960 -0.006 0.000 0.263 389 G C -0.326 174.729 174.900 0.258 0.000 1.082 389 G CA 0.268 45.447 45.100 0.132 0.000 0.863 389 G HN 0.478 nan 8.290 nan 0.000 0.495 390 F N -2.125 117.794 119.950 -0.053 0.000 2.770 390 F HA 0.783 5.309 4.527 -0.002 0.000 0.313 390 F C -0.826 174.868 175.800 -0.178 0.000 1.154 390 F CA -1.866 56.111 58.000 -0.039 0.000 0.923 390 F CB 0.881 39.893 39.000 0.021 0.000 1.301 390 F HN 0.147 nan 8.300 nan 0.000 0.449 391 H N 1.736 120.845 119.070 0.066 0.000 2.679 391 H HA 0.598 5.149 4.556 -0.008 0.000 0.367 391 H C -1.079 174.315 175.328 0.111 0.000 1.162 391 H CA -0.792 55.219 56.048 -0.063 0.000 1.181 391 H CB 2.806 32.562 29.762 -0.011 0.000 1.693 391 H HN 0.561 nan 8.280 nan 0.000 0.538 392 L N 2.018 123.350 121.223 0.183 0.000 2.343 392 L HA 0.248 4.585 4.340 -0.006 0.000 0.275 392 L C 0.166 177.114 176.870 0.129 0.000 1.056 392 L CA -0.457 54.501 54.840 0.196 0.000 0.804 392 L CB 1.258 43.432 42.059 0.192 0.000 1.203 392 L HN 0.538 nan 8.230 nan 0.000 0.440 393 N N 1.126 119.681 118.700 -0.241 0.000 2.321 393 N HA 0.780 5.517 4.740 -0.006 0.000 0.290 393 N C -1.552 173.498 175.510 -0.765 0.000 1.212 393 N CA -0.368 52.313 53.050 -0.616 0.000 0.767 393 N CB 2.369 40.329 38.487 -0.878 0.000 1.494 393 N HN 0.669 nan 8.380 nan 0.000 0.479 394 A N 1.341 123.843 122.820 -0.529 0.000 2.454 394 A HA 0.699 5.016 4.320 -0.006 0.000 0.302 394 A C -0.742 176.888 177.584 0.076 0.000 1.079 394 A CA -0.595 51.338 52.037 -0.173 0.000 0.731 394 A CB 0.702 19.536 19.000 -0.276 0.000 1.299 394 A HN 0.605 nan 8.150 nan 0.000 0.413 395 I N 1.466 122.156 120.570 0.200 0.000 2.440 395 I HA 0.478 4.645 4.170 -0.006 0.000 0.294 395 I C 1.374 177.532 176.117 0.067 0.000 0.995 395 I CA -0.479 60.916 61.300 0.159 0.000 1.306 395 I CB 1.296 39.384 38.000 0.146 0.000 1.407 395 I HN 0.913 nan 8.210 nan 0.000 0.501 396 R N 4.171 124.697 120.500 0.043 0.000 2.484 396 R HA 0.371 4.707 4.340 -0.006 0.000 0.293 396 R C 1.188 177.504 176.300 0.026 0.000 1.023 396 R CA 0.313 56.426 56.100 0.021 0.000 1.037 396 R CB -0.955 29.353 30.300 0.013 0.000 0.951 396 R HN 1.130 nan 8.270 nan 0.000 0.418 397 G N 0.172 108.986 108.800 0.023 0.000 2.228 397 G HA2 -0.195 3.761 3.960 -0.006 0.000 0.270 397 G HA3 -0.195 3.761 3.960 -0.006 0.000 0.270 397 G C 0.165 175.084 174.900 0.032 0.000 0.976 397 G CA 0.720 45.834 45.100 0.024 0.000 0.636 397 G HN 0.970 nan 8.290 nan 0.000 0.542 398 L N 1.506 122.754 121.223 0.042 0.000 2.325 398 L HA 0.769 5.105 4.340 -0.006 0.000 0.278 398 L C -1.907 175.002 176.870 0.066 0.000 1.023 398 L CA -2.353 52.517 54.840 0.049 0.000 0.811 398 L CB 1.294 43.385 42.059 0.053 0.000 1.249 398 L HN -0.081 nan 8.230 nan 0.000 0.431 399 P HA 0.613 nan 4.420 nan 0.000 0.274 399 P C -0.695 176.663 177.300 0.096 0.000 1.237 399 P CA -0.115 63.028 63.100 0.073 0.000 0.793 399 P CB 0.842 32.575 31.700 0.054 0.000 0.977 400 G N -0.068 108.801 108.800 0.114 0.000 2.515 400 G HA2 0.232 4.189 3.960 -0.006 0.000 0.686 400 G HA3 0.232 4.189 3.960 -0.006 0.000 0.686 400 G C -1.073 173.945 174.900 0.196 0.000 1.274 400 G CA -0.743 44.441 45.100 0.141 0.000 0.874 400 G HN 0.530 nan 8.290 nan 0.000 0.631 401 S N -0.749 115.074 115.700 0.206 0.000 2.599 401 S HA 0.956 5.423 4.470 -0.006 0.000 0.287 401 S C -0.715 174.050 174.600 0.275 0.000 1.105 401 S CA -0.179 58.142 58.200 0.201 0.000 0.899 401 S CB 1.794 65.093 63.200 0.166 0.000 1.100 401 S HN 1.688 nan 8.310 nan 0.000 0.482 402 F N -1.113 118.921 119.950 0.139 0.000 2.645 402 F HA 0.725 5.249 4.527 -0.004 0.000 0.310 402 F C -1.178 174.710 175.800 0.147 0.000 1.102 402 F CA -1.426 56.636 58.000 0.104 0.000 0.952 402 F CB 0.389 39.428 39.000 0.065 0.000 1.326 402 F HN 0.380 nan 8.300 nan 0.000 0.456 403 I N 2.224 122.962 120.570 0.281 0.000 2.634 403 I HA 0.213 4.379 4.170 -0.006 0.000 0.284 403 I C 0.615 176.896 176.117 0.272 0.000 1.124 403 I CA 0.088 61.528 61.300 0.234 0.000 1.417 403 I CB 1.336 39.377 38.000 0.069 0.000 1.396 403 I HN 0.763 nan 8.210 nan 0.000 0.571 404 K N 3.198 123.752 120.400 0.256 0.000 2.362 404 K HA 0.222 4.538 4.320 -0.006 0.000 0.203 404 K C -0.049 176.674 176.600 0.204 0.000 1.198 404 K CA 0.810 57.222 56.287 0.209 0.000 0.908 404 K CB 0.608 33.179 32.500 0.117 0.000 1.236 404 K HN 0.551 nan 8.250 nan 0.000 0.487 405 E N 1.017 121.368 120.200 0.252 0.000 3.666 405 E HA 0.209 4.555 4.350 -0.006 0.000 0.230 405 E C -1.398 175.339 176.600 0.228 0.000 1.235 405 E CA -0.323 56.208 56.400 0.218 0.000 1.096 405 E CB 1.673 31.510 29.700 0.229 0.000 1.287 405 E HN -0.125 nan 8.360 nan 0.000 0.406 406 V N 2.313 122.341 119.914 0.190 0.000 2.458 406 V HA -0.085 4.031 4.120 -0.006 0.000 0.287 406 V C 0.636 176.808 176.094 0.130 0.000 1.009 406 V CA 0.367 62.768 62.300 0.169 0.000 1.091 406 V CB 0.427 32.312 31.823 0.103 0.000 0.960 406 V HN 0.590 nan 8.190 nan 0.000 0.476 407 Q N 5.041 124.921 119.800 0.134 0.000 2.286 407 Q HA 0.115 4.451 4.340 -0.006 0.000 0.267 407 Q C 0.327 176.371 176.000 0.075 0.000 1.028 407 Q CA -0.292 55.569 55.803 0.097 0.000 0.901 407 Q CB 0.413 29.204 28.738 0.088 0.000 1.183 407 Q HN 0.650 nan 8.270 nan 0.000 0.392 408 K N 2.851 123.286 120.400 0.059 0.000 2.491 408 K HA -0.047 4.269 4.320 -0.006 0.000 0.279 408 K C 0.616 177.241 176.600 0.041 0.000 1.026 408 K CA 1.225 57.539 56.287 0.045 0.000 1.070 408 K CB -0.091 32.431 32.500 0.037 0.000 0.887 408 K HN 0.997 nan 8.250 nan 0.000 0.481 409 G N 2.619 111.441 108.800 0.037 0.000 2.184 409 G HA2 -0.255 3.701 3.960 -0.006 0.000 0.264 409 G HA3 -0.255 3.701 3.960 -0.006 0.000 0.264 409 G C 0.441 175.365 174.900 0.040 0.000 0.975 409 G CA 0.135 45.255 45.100 0.033 0.000 0.642 409 G HN 0.905 nan 8.290 nan 0.000 0.536 410 G N -0.002 108.830 108.800 0.053 0.000 2.616 410 G HA2 0.565 4.521 3.960 -0.006 0.000 0.268 410 G HA3 0.565 4.521 3.960 -0.006 0.000 0.268 410 G C -0.495 174.452 174.900 0.079 0.000 1.213 410 G CA -0.198 44.943 45.100 0.068 0.000 0.926 410 G HN 0.107 nan 8.290 nan 0.000 0.523 411 P HA -0.140 nan 4.420 nan 0.000 0.214 411 P C 2.203 179.561 177.300 0.097 0.000 1.163 411 P CA 2.346 65.516 63.100 0.116 0.000 0.883 411 P CB 0.074 31.888 31.700 0.189 0.000 0.788 412 A N -0.122 122.777 122.820 0.132 0.000 1.908 412 A HA -0.285 4.031 4.320 -0.006 0.000 0.218 412 A C 2.253 179.837 177.584 0.001 0.000 1.181 412 A CA 2.424 54.478 52.037 0.028 0.000 0.627 412 A CB -1.751 17.266 19.000 0.027 0.000 0.818 412 A HN 0.187 nan 8.150 nan 0.000 0.445 413 D N -0.072 120.353 120.400 0.041 0.000 2.097 413 D HA -0.132 4.504 4.640 -0.006 0.000 0.195 413 D C 1.813 178.122 176.300 0.015 0.000 0.989 413 D CA 1.479 55.496 54.000 0.027 0.000 0.827 413 D CB -0.291 40.535 40.800 0.043 0.000 0.966 413 D HN 0.430 nan 8.370 nan 0.000 0.456 414 L N -0.063 121.173 121.223 0.023 0.000 2.141 414 L HA -0.012 4.325 4.340 -0.006 0.000 0.209 414 L C 2.404 179.276 176.870 0.005 0.000 1.094 414 L CA 1.014 55.864 54.840 0.016 0.000 0.763 414 L CB -0.463 41.610 42.059 0.023 0.000 0.908 414 L HN 0.060 nan 8.230 nan 0.000 0.437 415 A N -0.463 122.355 122.820 -0.002 0.000 2.235 415 A HA 0.248 4.564 4.320 -0.006 0.000 0.208 415 A C 1.782 179.347 177.584 -0.032 0.000 1.172 415 A CA 0.906 52.932 52.037 -0.018 0.000 0.786 415 A CB -0.451 18.531 19.000 -0.029 0.000 0.804 415 A HN 0.558 nan 8.150 nan 0.000 0.479 416 G N -1.713 107.070 108.800 -0.029 0.000 2.179 416 G HA2 -0.187 3.769 3.960 -0.006 0.000 0.220 416 G HA3 -0.187 3.769 3.960 -0.006 0.000 0.220 416 G C 0.163 175.036 174.900 -0.044 0.000 0.990 416 G CA 0.066 45.148 45.100 -0.030 0.000 0.646 416 G HN 0.393 nan 8.290 nan 0.000 0.517 417 L N 0.511 121.691 121.223 -0.071 0.000 2.464 417 L HA 0.622 4.958 4.340 -0.006 0.000 0.264 417 L C 0.733 177.568 176.870 -0.060 0.000 1.199 417 L CA 0.156 54.935 54.840 -0.101 0.000 0.818 417 L CB 0.559 42.492 42.059 -0.209 0.000 1.102 417 L HN 0.283 nan 8.230 nan 0.000 0.473 418 E N -0.156 120.016 120.200 -0.047 0.000 2.408 418 E HA 0.233 4.579 4.350 -0.006 0.000 0.275 418 E C -1.621 174.995 176.600 0.027 0.000 0.935 418 E CA -1.038 55.359 56.400 -0.004 0.000 0.775 418 E CB 1.674 31.375 29.700 0.000 0.000 1.277 418 E HN 0.425 nan 8.360 nan 0.000 0.455 419 D N 1.836 122.273 120.400 0.060 0.000 2.525 419 D HA -0.026 4.611 4.640 -0.006 0.000 0.235 419 D C 0.162 176.530 176.300 0.112 0.000 1.137 419 D CA 1.197 55.264 54.000 0.112 0.000 0.868 419 D CB 0.352 41.217 40.800 0.109 0.000 1.180 419 D HN 0.575 nan 8.370 nan 0.000 0.465 420 E N -0.862 119.468 120.200 0.216 0.000 3.801 420 E HA -0.191 4.156 4.350 -0.006 0.000 0.319 420 E C -0.658 175.993 176.600 0.086 0.000 0.784 420 E CA 0.441 56.926 56.400 0.142 0.000 1.183 420 E CB -0.663 29.012 29.700 -0.042 0.000 1.601 420 E HN 0.469 nan 8.360 nan 0.000 0.441 421 D N 0.636 121.095 120.400 0.100 0.000 2.455 421 D HA 0.128 4.765 4.640 -0.006 0.000 0.241 421 D C -0.106 176.266 176.300 0.120 0.000 1.138 421 D CA 0.284 54.318 54.000 0.057 0.000 0.877 421 D CB 0.998 41.798 40.800 -0.001 0.000 1.187 421 D HN -0.122 nan 8.370 nan 0.000 0.451 422 V N 4.141 124.104 119.914 0.083 0.000 2.439 422 V HA 0.234 4.350 4.120 -0.006 0.000 0.282 422 V C 0.751 176.888 176.094 0.072 0.000 1.039 422 V CA -0.727 61.643 62.300 0.117 0.000 0.913 422 V CB 1.190 33.061 31.823 0.079 0.000 0.983 422 V HN 0.356 nan 8.190 nan 0.000 0.460 423 I N 5.659 126.282 120.570 0.088 0.000 2.416 423 I HA 0.224 4.391 4.170 -0.006 0.000 0.288 423 I C 0.696 176.837 176.117 0.040 0.000 1.051 423 I CA 0.294 61.622 61.300 0.046 0.000 1.375 423 I CB 1.016 39.049 38.000 0.054 0.000 1.407 423 I HN 0.627 nan 8.210 nan 0.000 0.516 424 I N 4.280 124.861 120.570 0.018 0.000 3.565 424 I HA 0.156 4.322 4.170 -0.006 0.000 0.287 424 I C 0.438 176.559 176.117 0.008 0.000 1.193 424 I CA 0.399 61.708 61.300 0.015 0.000 1.402 424 I CB 0.400 38.405 38.000 0.008 0.000 1.284 424 I HN 0.544 nan 8.210 nan 0.000 0.454 425 E N 0.759 120.958 120.200 -0.003 0.000 2.272 425 E HA 0.505 4.851 4.350 -0.006 0.000 0.269 425 E C -1.395 175.196 176.600 -0.016 0.000 0.877 425 E CA -0.517 55.878 56.400 -0.007 0.000 0.755 425 E CB 3.445 33.139 29.700 -0.010 0.000 1.192 425 E HN -0.206 nan 8.360 nan 0.000 0.422 426 V N 3.639 123.545 119.914 -0.014 0.000 2.378 426 V HA 0.194 4.310 4.120 -0.006 0.000 0.288 426 V C -0.014 176.068 176.094 -0.021 0.000 1.016 426 V CA -0.951 61.336 62.300 -0.023 0.000 0.840 426 V CB 1.111 32.923 31.823 -0.018 0.000 0.994 426 V HN 0.759 nan 8.190 nan 0.000 0.431 427 N N 4.250 122.933 118.700 -0.028 0.000 2.714 427 N HA -0.223 4.513 4.740 -0.006 0.000 0.252 427 N C 1.245 176.747 175.510 -0.014 0.000 1.014 427 N CA 1.447 54.485 53.050 -0.020 0.000 0.735 427 N CB -1.007 37.471 38.487 -0.015 0.000 0.924 427 N HN 1.513 nan 8.380 nan 0.000 0.540 428 G N -2.859 105.932 108.800 -0.015 0.000 2.184 428 G HA2 -0.344 3.613 3.960 -0.006 0.000 0.264 428 G HA3 -0.344 3.613 3.960 -0.006 0.000 0.264 428 G C 0.064 174.960 174.900 -0.007 0.000 0.975 428 G CA 0.436 45.530 45.100 -0.010 0.000 0.642 428 G HN 0.517 nan 8.290 nan 0.000 0.536 429 V N 1.926 121.835 119.914 -0.007 0.000 2.383 429 V HA 0.393 4.509 4.120 -0.006 0.000 0.275 429 V C 0.696 176.788 176.094 -0.002 0.000 1.036 429 V CA -1.129 61.169 62.300 -0.004 0.000 0.889 429 V CB 1.609 33.430 31.823 -0.004 0.000 0.985 429 V HN 0.427 nan 8.190 nan 0.000 0.459 430 N N 3.929 122.629 118.700 0.001 0.000 2.447 430 N HA 0.037 4.773 4.740 -0.006 0.000 0.263 430 N C 0.354 175.869 175.510 0.008 0.000 1.226 430 N CA 0.205 53.258 53.050 0.005 0.000 0.906 430 N CB 1.726 40.217 38.487 0.006 0.000 1.060 430 N HN 0.639 nan 8.380 nan 0.000 0.468 431 V N 2.604 122.526 119.914 0.012 0.000 3.070 431 V HA 0.179 4.295 4.120 -0.006 0.000 0.345 431 V C 1.717 177.828 176.094 0.029 0.000 1.403 431 V CA -0.199 62.111 62.300 0.016 0.000 1.155 431 V CB -0.315 31.515 31.823 0.012 0.000 1.140 431 V HN 0.502 nan 8.190 nan 0.000 0.505 432 L N 1.370 122.610 121.223 0.029 0.000 2.056 432 L HA -0.029 4.307 4.340 -0.006 0.000 0.207 432 L C 2.009 178.901 176.870 0.038 0.000 1.078 432 L CA 2.016 56.879 54.840 0.038 0.000 0.749 432 L CB -0.375 41.703 42.059 0.032 0.000 0.901 432 L HN 0.584 nan 8.230 nan 0.000 0.433 433 D N -0.542 119.875 120.400 0.029 0.000 2.413 433 D HA 0.016 4.652 4.640 -0.006 0.000 0.237 433 D C 0.153 176.470 176.300 0.028 0.000 1.171 433 D CA 0.081 54.097 54.000 0.027 0.000 0.839 433 D CB -0.141 40.671 40.800 0.020 0.000 0.950 433 D HN 0.339 nan 8.370 nan 0.000 0.499 434 E N 0.825 121.045 120.200 0.033 0.000 2.212 434 E HA 0.377 4.723 4.350 -0.006 0.000 0.268 434 E C -2.554 174.073 176.600 0.045 0.000 0.902 434 E CA -2.239 54.178 56.400 0.029 0.000 0.779 434 E CB 1.871 31.581 29.700 0.017 0.000 1.172 434 E HN -0.008 nan 8.360 nan 0.000 0.409 435 P HA -0.099 nan 4.420 nan 0.000 0.268 435 P C 0.031 177.384 177.300 0.089 0.000 1.208 435 P CA 0.215 63.360 63.100 0.075 0.000 0.777 435 P CB 0.344 32.080 31.700 0.059 0.000 0.875 436 Y N 2.092 122.398 120.300 0.010 0.000 2.193 436 Y HA -0.307 4.239 4.550 -0.007 0.000 0.285 436 Y C 1.738 177.638 175.900 -0.001 0.000 1.166 436 Y CA 1.908 60.009 58.100 0.002 0.000 1.181 436 Y CB -0.216 38.239 38.460 -0.009 0.000 0.976 436 Y HN 0.343 nan 8.280 nan 0.000 0.520 437 E N 0.380 120.536 120.200 -0.072 0.000 2.106 437 E HA -0.160 4.187 4.350 -0.006 0.000 0.192 437 E C 2.038 178.546 176.600 -0.154 0.000 0.984 437 E CA 1.376 57.682 56.400 -0.156 0.000 0.806 437 E CB -0.206 29.496 29.700 0.004 0.000 0.750 437 E HN 0.283 nan 8.360 nan 0.000 0.458 438 K N 0.404 120.754 120.400 -0.084 0.000 2.097 438 K HA -0.081 4.235 4.320 -0.006 0.000 0.205 438 K C 1.755 178.302 176.600 -0.089 0.000 1.050 438 K CA 0.927 57.176 56.287 -0.064 0.000 0.938 438 K CB -0.279 32.206 32.500 -0.026 0.000 0.718 438 K HN 0.017 nan 8.250 nan 0.000 0.442 439 V N -0.014 119.831 119.914 -0.116 0.000 2.358 439 V HA -0.206 3.911 4.120 -0.006 0.000 0.246 439 V C 2.259 178.263 176.094 -0.150 0.000 1.047 439 V CA 1.636 63.873 62.300 -0.105 0.000 1.035 439 V CB -0.417 31.360 31.823 -0.078 0.000 0.658 439 V HN 0.114 nan 8.190 nan 0.000 0.452 440 V N 0.801 120.542 119.914 -0.290 0.000 2.287 440 V HA -0.341 3.776 4.120 -0.006 0.000 0.248 440 V C 2.328 178.336 176.094 -0.144 0.000 1.053 440 V CA 2.566 64.704 62.300 -0.270 0.000 1.027 440 V CB -0.756 30.812 31.823 -0.425 0.000 0.646 440 V HN 0.690 nan 8.190 nan 0.000 0.447 441 D N -0.192 120.134 120.400 -0.123 0.000 2.104 441 D HA -0.210 4.427 4.640 -0.006 0.000 0.194 441 D C 2.357 178.632 176.300 -0.042 0.000 0.994 441 D CA 1.524 55.483 54.000 -0.068 0.000 0.830 441 D CB -0.115 40.652 40.800 -0.056 0.000 0.959 441 D HN 0.299 nan 8.370 nan 0.000 0.452 442 R N -0.284 120.191 120.500 -0.042 0.000 2.103 442 R HA -0.109 4.228 4.340 -0.006 0.000 0.242 442 R C 2.519 178.815 176.300 -0.006 0.000 1.142 442 R CA 1.385 57.473 56.100 -0.021 0.000 0.960 442 R CB -0.351 29.935 30.300 -0.023 0.000 0.858 442 R HN 0.371 nan 8.270 nan 0.000 0.439 443 I N 0.213 120.777 120.570 -0.009 0.000 2.286 443 I HA -0.215 3.951 4.170 -0.006 0.000 0.245 443 I C 2.795 178.971 176.117 0.099 0.000 1.104 443 I CA 1.574 62.888 61.300 0.023 0.000 1.397 443 I CB -0.369 37.644 38.000 0.020 0.000 1.072 443 I HN 0.304 nan 8.210 nan 0.000 0.417 444 Q N -0.302 119.526 119.800 0.047 0.000 2.444 444 Q HA 0.039 4.376 4.340 -0.006 0.000 0.206 444 Q C 1.927 177.945 176.000 0.031 0.000 0.948 444 Q CA 1.104 56.934 55.803 0.045 0.000 0.946 444 Q CB -0.374 28.355 28.738 -0.014 0.000 1.027 444 Q HN 0.423 nan 8.270 nan 0.000 0.513 445 S N 0.217 115.935 115.700 0.031 0.000 2.497 445 S HA 0.090 4.556 4.470 -0.006 0.000 0.218 445 S C 0.999 175.619 174.600 0.034 0.000 1.023 445 S CA 0.442 58.654 58.200 0.020 0.000 0.913 445 S CB 0.409 63.612 63.200 0.005 0.000 0.800 445 S HN 0.785 nan 8.310 nan 0.000 0.505 446 S N 1.256 116.990 115.700 0.056 0.000 2.545 446 S HA 0.605 5.072 4.470 -0.006 0.000 0.275 446 S C 1.085 175.750 174.600 0.108 0.000 1.299 446 S CA -0.447 57.792 58.200 0.066 0.000 1.048 446 S CB 1.438 64.670 63.200 0.055 0.000 0.938 446 S HN 0.275 nan 8.310 nan 0.000 0.496 447 G N 2.203 111.050 108.800 0.078 0.000 2.561 447 G HA2 0.203 4.160 3.960 -0.006 0.000 0.208 447 G HA3 0.203 4.160 3.960 -0.006 0.000 0.208 447 G C 1.417 176.368 174.900 0.085 0.000 1.510 447 G CA 0.364 45.501 45.100 0.061 0.000 0.941 447 G HN 0.914 nan 8.290 nan 0.000 0.478 448 K N -0.077 120.363 120.400 0.066 0.000 2.217 448 K HA 0.102 4.419 4.320 -0.006 0.000 0.202 448 K C 1.058 177.754 176.600 0.160 0.000 1.051 448 K CA 1.139 57.465 56.287 0.066 0.000 0.952 448 K CB -0.414 32.109 32.500 0.039 0.000 0.736 448 K HN 0.481 nan 8.250 nan 0.000 0.453 449 N N -1.163 117.639 118.700 0.171 0.000 2.265 449 N HA 0.547 5.283 4.740 -0.006 0.000 0.300 449 N C -1.804 173.773 175.510 0.112 0.000 1.148 449 N CA -0.520 52.632 53.050 0.169 0.000 0.772 449 N CB 2.229 40.764 38.487 0.081 0.000 1.434 449 N HN 0.051 nan 8.380 nan 0.000 0.481 450 V N 0.386 120.281 119.914 -0.031 0.000 2.888 450 V HA 0.501 4.618 4.120 -0.006 0.000 0.309 450 V C -1.064 174.950 176.094 -0.133 0.000 1.114 450 V CA -0.245 61.973 62.300 -0.136 0.000 0.940 450 V CB 2.251 33.868 31.823 -0.343 0.000 1.021 450 V HN 0.719 nan 8.190 nan 0.000 0.426 451 T N 7.680 122.181 114.554 -0.088 0.000 2.779 451 T HA 0.659 5.005 4.350 -0.006 0.000 0.280 451 T C -0.652 174.001 174.700 -0.077 0.000 0.987 451 T CA -0.205 61.851 62.100 -0.073 0.000 0.966 451 T CB 0.855 69.698 68.868 -0.042 0.000 0.933 451 T HN 0.527 nan 8.240 nan 0.000 0.442 452 L N 3.668 124.839 121.223 -0.088 0.000 2.362 452 L HA 0.594 4.931 4.340 -0.006 0.000 0.275 452 L C -0.841 175.990 176.870 -0.066 0.000 0.998 452 L CA -1.185 53.605 54.840 -0.084 0.000 0.820 452 L CB 1.850 43.833 42.059 -0.127 0.000 1.270 452 L HN 0.386 nan 8.230 nan 0.000 0.415 453 L N 5.491 126.686 121.223 -0.047 0.000 2.265 453 L HA 0.649 4.986 4.340 -0.006 0.000 0.289 453 L C -0.259 176.590 176.870 -0.035 0.000 1.033 453 L CA -0.175 54.643 54.840 -0.037 0.000 0.814 453 L CB 1.396 43.441 42.059 -0.024 0.000 1.203 453 L HN 0.416 nan 8.230 nan 0.000 0.423 454 V N 2.488 122.378 119.914 -0.041 0.000 3.158 454 V HA 0.724 4.841 4.120 -0.006 0.000 0.315 454 V C -0.835 175.247 176.094 -0.020 0.000 1.148 454 V CA -0.908 61.374 62.300 -0.030 0.000 1.042 454 V CB 1.630 33.422 31.823 -0.051 0.000 1.101 454 V HN 0.946 nan 8.190 nan 0.000 0.448 455 C N 1.651 120.945 119.300 -0.009 0.000 2.431 455 C HA 0.928 5.384 4.460 -0.006 0.000 0.321 455 C C 0.646 175.631 174.990 -0.008 0.000 1.202 455 C CA 0.547 59.559 59.018 -0.009 0.000 1.398 455 C CB 0.119 27.856 27.740 -0.004 0.000 2.047 455 C HN 1.516 nan 8.230 nan 0.000 0.465 456 G N 0.000 108.791 108.800 -0.014 0.000 5.446 456 G HA2 0.000 3.956 3.960 -0.006 0.000 0.244 456 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 456 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 456 G HN 0.000 nan 8.290 nan 0.000 0.925