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 2o4a_1_A DATA FIRST_RESID 370 DATA SEQUENCE EVSSEIYQWV RDELKRAGIS QAVFARVAFN RTQGLLSEIL RKEEDPKTAS DATA SEQUENCE QSLLVNLRAM QNFLQLPEAE RDRIYQDERE RSLR 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 370 E HA 0.000 nan 4.350 nan 0.000 0.291 370 E C 0.000 176.614 176.600 0.024 0.000 1.382 370 E CA 0.000 56.411 56.400 0.019 0.000 0.976 370 E CB 0.000 29.708 29.700 0.013 0.000 0.812 371 V N 0.779 120.696 119.914 0.005 0.000 2.680 371 V HA 0.574 4.693 4.120 -0.001 0.000 0.309 371 V C -0.629 175.442 176.094 -0.038 0.000 1.052 371 V CA -0.163 62.133 62.300 -0.008 0.000 0.908 371 V CB 1.822 33.613 31.823 -0.053 0.000 1.001 371 V HN 0.651 nan 8.190 nan 0.000 0.431 372 S N 3.815 119.485 115.700 -0.050 0.000 2.584 372 S HA 0.240 4.709 4.470 -0.001 0.000 0.273 372 S C 1.078 175.500 174.600 -0.298 0.000 1.311 372 S CA 0.248 58.354 58.200 -0.158 0.000 1.034 372 S CB 1.413 64.475 63.200 -0.229 0.000 0.939 372 S HN 0.924 nan 8.310 nan 0.000 0.513 373 S N 2.650 118.203 115.700 -0.244 0.000 2.607 373 S HA 0.034 4.504 4.470 -0.001 0.000 0.224 373 S C 1.241 175.660 174.600 -0.303 0.000 0.969 373 S CA 0.272 58.351 58.200 -0.201 0.000 0.927 373 S CB -0.200 62.943 63.200 -0.096 0.000 0.772 373 S HN 0.859 nan 8.310 nan 0.000 0.533 374 E N 0.480 120.318 120.200 -0.604 0.000 2.481 374 E HA 0.111 4.461 4.350 -0.001 0.000 0.198 374 E C 1.655 177.574 176.600 -1.134 0.000 1.027 374 E CA -0.107 55.777 56.400 -0.861 0.000 0.900 374 E CB 0.037 29.067 29.700 -1.117 0.000 0.993 374 E HN 0.350 nan 8.360 nan 0.000 0.482 375 I N 0.858 120.881 120.570 -0.913 0.000 2.185 375 I HA -0.337 3.832 4.170 -0.001 0.000 0.246 375 I C 1.288 177.205 176.117 -0.332 0.000 1.088 375 I CA 1.737 62.728 61.300 -0.515 0.000 1.347 375 I CB -0.302 37.428 38.000 -0.452 0.000 1.041 375 I HN 0.204 nan 8.210 nan 0.000 0.415 376 Y N 0.113 120.307 120.300 -0.177 0.000 2.165 376 Y HA -0.275 4.273 4.550 -0.003 0.000 0.286 376 Y C 2.719 178.565 175.900 -0.089 0.000 1.155 376 Y CA 1.826 59.861 58.100 -0.108 0.000 1.164 376 Y CB -1.179 37.215 38.460 -0.110 0.000 0.978 376 Y HN 0.321 nan 8.280 nan 0.000 0.513 377 Q N -0.702 119.091 119.800 -0.012 0.000 2.083 377 Q HA -0.139 4.201 4.340 -0.001 0.000 0.198 377 Q C 1.822 177.893 176.000 0.119 0.000 0.969 377 Q CA 1.723 57.529 55.803 0.006 0.000 0.838 377 Q CB -0.507 28.194 28.738 -0.061 0.000 0.900 377 Q HN 0.458 nan 8.270 nan 0.000 0.436 378 W N -0.373 120.925 121.300 -0.004 0.000 2.363 378 W HA -0.066 4.593 4.660 -0.003 0.000 0.296 378 W C 2.072 178.565 176.519 -0.043 0.000 1.212 378 W CA 0.758 58.096 57.345 -0.011 0.000 1.260 378 W CB -1.018 28.442 29.460 -0.000 0.000 1.131 378 W HN 0.061 nan 8.180 nan 0.000 0.530 379 V N 0.627 120.630 119.914 0.148 0.000 2.358 379 V HA -0.252 3.867 4.120 -0.001 0.000 0.246 379 V C 2.434 178.438 176.094 -0.151 0.000 1.047 379 V CA 1.781 64.029 62.300 -0.086 0.000 1.035 379 V CB -0.754 31.019 31.823 -0.083 0.000 0.658 379 V HN 0.071 nan 8.190 nan 0.000 0.452 380 R N -0.006 120.472 120.500 -0.037 0.000 2.081 380 R HA -0.161 4.179 4.340 -0.001 0.000 0.235 380 R C 2.090 178.375 176.300 -0.025 0.000 1.131 380 R CA 1.728 57.806 56.100 -0.038 0.000 0.960 380 R CB -0.446 29.857 30.300 0.004 0.000 0.856 380 R HN 0.511 nan 8.270 nan 0.000 0.436 381 D N 0.323 120.741 120.400 0.030 0.000 2.117 381 D HA -0.177 4.463 4.640 -0.001 0.000 0.197 381 D C 1.816 178.125 176.300 0.015 0.000 0.987 381 D CA 1.218 55.246 54.000 0.046 0.000 0.829 381 D CB -0.119 40.748 40.800 0.111 0.000 0.961 381 D HN 0.165 nan 8.370 nan 0.000 0.460 382 E N 0.656 120.852 120.200 -0.007 0.000 2.072 382 E HA -0.087 4.263 4.350 -0.001 0.000 0.191 382 E C 2.262 178.816 176.600 -0.076 0.000 0.985 382 E CA 0.638 57.032 56.400 -0.010 0.000 0.801 382 E CB -0.368 29.336 29.700 0.006 0.000 0.750 382 E HN 0.224 nan 8.360 nan 0.000 0.452 383 L N 0.444 121.550 121.223 -0.195 0.000 2.012 383 L HA -0.212 4.127 4.340 -0.001 0.000 0.210 383 L C 2.740 179.557 176.870 -0.088 0.000 1.073 383 L CA 1.857 56.584 54.840 -0.188 0.000 0.748 383 L CB -0.570 41.372 42.059 -0.196 0.000 0.891 383 L HN 0.163 nan 8.230 nan 0.000 0.431 384 K N 0.330 120.698 120.400 -0.053 0.000 2.026 384 K HA -0.223 4.096 4.320 -0.001 0.000 0.208 384 K C 2.389 178.989 176.600 -0.001 0.000 1.048 384 K CA 1.264 57.538 56.287 -0.022 0.000 0.929 384 K CB -0.047 32.448 32.500 -0.009 0.000 0.713 384 K HN 0.122 nan 8.250 nan 0.000 0.439 385 R N 0.146 120.655 120.500 0.014 0.000 2.080 385 R HA -0.119 4.220 4.340 -0.001 0.000 0.236 385 R C 1.870 178.204 176.300 0.057 0.000 1.137 385 R CA 1.717 57.840 56.100 0.039 0.000 0.943 385 R CB -0.331 30.003 30.300 0.057 0.000 0.846 385 R HN 0.258 nan 8.270 nan 0.000 0.431 386 A N -0.160 122.704 122.820 0.074 0.000 2.208 386 A HA 0.188 4.507 4.320 -0.001 0.000 0.209 386 A C 1.139 178.745 177.584 0.036 0.000 1.161 386 A CA 0.700 52.803 52.037 0.109 0.000 0.782 386 A CB -0.218 18.915 19.000 0.221 0.000 0.816 386 A HN 0.627 nan 8.150 nan 0.000 0.477 387 G N 0.424 109.223 108.800 -0.002 0.000 2.338 387 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.296 387 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.296 387 G C 0.099 174.974 174.900 -0.042 0.000 1.040 387 G CA 0.691 45.782 45.100 -0.015 0.000 1.004 387 G HN 1.363 nan 8.290 nan 0.000 0.509 388 I N -2.410 118.099 120.570 -0.101 0.000 2.863 388 I HA 0.887 5.056 4.170 -0.001 0.000 0.311 388 I C 0.560 176.617 176.117 -0.101 0.000 1.026 388 I CA -0.723 60.492 61.300 -0.142 0.000 1.077 388 I CB 2.108 39.896 38.000 -0.354 0.000 1.262 388 I HN 0.296 nan 8.210 nan 0.000 0.461 389 S N 2.212 117.871 115.700 -0.069 0.000 2.652 389 S HA 0.294 4.763 4.470 -0.001 0.000 0.270 389 S C 0.615 175.213 174.600 -0.003 0.000 1.243 389 S CA -0.546 57.636 58.200 -0.031 0.000 0.999 389 S CB 1.653 64.844 63.200 -0.015 0.000 0.973 389 S HN 0.822 nan 8.310 nan 0.000 0.544 390 Q N 0.584 120.396 119.800 0.020 0.000 2.084 390 Q HA -0.118 4.221 4.340 -0.001 0.000 0.202 390 Q C 2.516 178.568 176.000 0.087 0.000 0.978 390 Q CA 1.582 57.431 55.803 0.075 0.000 0.844 390 Q CB -0.672 28.105 28.738 0.065 0.000 0.898 390 Q HN 0.909 nan 8.270 nan 0.000 0.426 391 A N 0.480 123.321 122.820 0.034 0.000 1.865 391 A HA -0.182 4.137 4.320 -0.001 0.000 0.217 391 A C 2.363 179.942 177.584 -0.008 0.000 1.191 391 A CA 1.677 53.717 52.037 0.004 0.000 0.623 391 A CB -0.931 18.065 19.000 -0.007 0.000 0.826 391 A HN 0.221 nan 8.150 nan 0.000 0.444 392 V N -1.414 118.500 119.914 -0.000 0.000 2.287 392 V HA -0.266 3.853 4.120 -0.001 0.000 0.248 392 V C 2.308 178.396 176.094 -0.010 0.000 1.053 392 V CA 2.292 64.587 62.300 -0.009 0.000 1.027 392 V CB -0.921 30.887 31.823 -0.024 0.000 0.646 392 V HN 0.623 nan 8.190 nan 0.000 0.447 393 F N 1.021 120.891 119.950 -0.133 0.000 2.146 393 F HA -0.112 4.411 4.527 -0.006 0.000 0.298 393 F C 2.315 178.083 175.800 -0.053 0.000 1.096 393 F CA 1.422 59.355 58.000 -0.112 0.000 1.275 393 F CB -0.386 38.564 39.000 -0.083 0.000 1.008 393 F HN 0.075 nan 8.300 nan 0.000 0.480 394 A N 0.336 123.195 122.820 0.065 0.000 1.908 394 A HA -0.244 4.076 4.320 -0.001 0.000 0.218 394 A C 2.132 179.426 177.584 -0.484 0.000 1.181 394 A CA 1.948 53.892 52.037 -0.154 0.000 0.627 394 A CB -0.748 18.191 19.000 -0.103 0.000 0.818 394 A HN 0.406 nan 8.150 nan 0.000 0.445 395 R N 0.238 120.559 120.500 -0.298 0.000 2.061 395 R HA -0.110 4.229 4.340 -0.001 0.000 0.230 395 R C 2.130 178.258 176.300 -0.287 0.000 1.140 395 R CA 2.447 58.384 56.100 -0.272 0.000 0.940 395 R CB -1.223 28.985 30.300 -0.152 0.000 0.839 395 R HN 0.563 nan 8.270 nan 0.000 0.429 396 V N -1.387 118.349 119.914 -0.296 0.000 2.453 396 V HA 0.077 4.196 4.120 -0.001 0.000 0.247 396 V C 2.100 177.810 176.094 -0.640 0.000 1.048 396 V CA 1.703 63.797 62.300 -0.342 0.000 1.049 396 V CB -1.068 30.617 31.823 -0.230 0.000 0.672 396 V HN 0.331 nan 8.190 nan 0.000 0.457 397 A N 0.814 123.061 122.820 -0.956 0.000 1.898 397 A HA 0.232 4.551 4.320 -0.001 0.000 0.214 397 A C 1.734 179.223 177.584 -0.159 0.000 1.183 397 A CA 1.643 53.111 52.037 -0.949 0.000 0.622 397 A CB -0.408 17.699 19.000 -1.488 0.000 0.824 397 A HN 1.196 nan 8.150 nan 0.000 0.444 398 F N -3.285 116.465 119.950 -0.333 0.000 2.856 398 F HA 0.427 4.956 4.527 0.003 0.000 0.333 398 F C -0.224 175.515 175.800 -0.101 0.000 1.200 398 F CA -1.059 56.852 58.000 -0.148 0.000 1.128 398 F CB -1.290 37.659 39.000 -0.085 0.000 1.172 398 F HN 0.078 nan 8.300 nan 0.000 0.511 399 N N 2.411 120.894 118.700 -0.363 0.000 2.688 399 N HA -0.228 4.512 4.740 -0.001 0.000 0.258 399 N C -0.675 174.589 175.510 -0.411 0.000 1.016 399 N CA 0.696 53.556 53.050 -0.317 0.000 0.747 399 N CB -0.271 38.129 38.487 -0.146 0.000 0.895 399 N HN 0.525 nan 8.380 nan 0.000 0.543 400 R N -1.024 119.071 120.500 -0.675 0.000 2.846 400 R HA 0.561 4.901 4.340 -0.001 0.000 0.263 400 R C 0.096 176.155 176.300 -0.401 0.000 1.080 400 R CA -0.106 55.672 56.100 -0.536 0.000 0.961 400 R CB 0.055 29.930 30.300 -0.707 0.000 1.231 400 R HN 0.335 nan 8.270 nan 0.000 0.465 401 T N -1.746 112.676 114.554 -0.220 0.000 2.881 401 T HA 0.102 4.451 4.350 -0.001 0.000 0.278 401 T C 1.097 175.762 174.700 -0.058 0.000 0.982 401 T CA -0.632 61.395 62.100 -0.121 0.000 0.989 401 T CB 1.418 70.248 68.868 -0.064 0.000 1.058 401 T HN 0.410 nan 8.240 nan 0.000 0.529 402 Q N 0.924 120.710 119.800 -0.023 0.000 2.077 402 Q HA -0.130 4.209 4.340 -0.001 0.000 0.206 402 Q C 2.277 178.305 176.000 0.048 0.000 0.989 402 Q CA 2.593 58.411 55.803 0.024 0.000 0.853 402 Q CB -1.284 27.462 28.738 0.014 0.000 0.907 402 Q HN 0.995 nan 8.270 nan 0.000 0.418 403 G N 1.454 110.272 108.800 0.030 0.000 2.442 403 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.219 403 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.219 403 G C 1.487 176.423 174.900 0.061 0.000 1.141 403 G CA 0.977 46.099 45.100 0.037 0.000 0.763 403 G HN 0.397 nan 8.290 nan 0.000 0.554 404 L N -0.022 121.246 121.223 0.074 0.000 2.017 404 L HA 0.077 4.417 4.340 -0.001 0.000 0.208 404 L C 2.546 179.533 176.870 0.196 0.000 1.073 404 L CA 1.471 56.385 54.840 0.123 0.000 0.745 404 L CB -0.535 41.601 42.059 0.129 0.000 0.894 404 L HN 0.204 nan 8.230 nan 0.000 0.432 405 L N -1.247 120.129 121.223 0.255 0.000 2.046 405 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 405 L C 2.684 179.656 176.870 0.170 0.000 1.077 405 L CA 2.083 57.111 54.840 0.313 0.000 0.747 405 L CB -1.026 41.255 42.059 0.369 0.000 0.896 405 L HN 0.447 nan 8.230 nan 0.000 0.432 406 S N -0.913 114.856 115.700 0.115 0.000 2.359 406 S HA -0.207 4.263 4.470 -0.001 0.000 0.224 406 S C 1.953 176.582 174.600 0.048 0.000 1.035 406 S CA 1.502 59.742 58.200 0.066 0.000 1.018 406 S CB -0.320 62.907 63.200 0.045 0.000 0.876 406 S HN 0.569 nan 8.310 nan 0.000 0.448 407 E N 0.826 121.058 120.200 0.055 0.000 2.072 407 E HA -0.045 4.304 4.350 -0.001 0.000 0.191 407 E C 2.128 178.745 176.600 0.028 0.000 0.985 407 E CA 0.971 57.391 56.400 0.033 0.000 0.801 407 E CB -0.474 29.250 29.700 0.039 0.000 0.750 407 E HN 0.607 nan 8.360 nan 0.000 0.452 408 I N 0.903 121.517 120.570 0.072 0.000 2.208 408 I HA -0.296 3.873 4.170 -0.001 0.000 0.245 408 I C 2.428 178.566 176.117 0.035 0.000 1.097 408 I CA 1.000 62.351 61.300 0.086 0.000 1.363 408 I CB -0.225 37.856 38.000 0.135 0.000 1.051 408 I HN 0.068 nan 8.210 nan 0.000 0.413 409 L N -0.048 121.201 121.223 0.043 0.000 2.109 409 L HA -0.168 4.171 4.340 -0.001 0.000 0.207 409 L C 2.754 179.557 176.870 -0.112 0.000 1.086 409 L CA 1.041 55.874 54.840 -0.012 0.000 0.760 409 L CB -0.546 41.535 42.059 0.037 0.000 0.910 409 L HN 0.217 nan 8.230 nan 0.000 0.437 410 R N 0.821 121.279 120.500 -0.071 0.000 2.073 410 R HA -0.184 4.156 4.340 -0.001 0.000 0.234 410 R C 2.264 178.487 176.300 -0.127 0.000 1.134 410 R CA 1.581 57.633 56.100 -0.081 0.000 0.952 410 R CB 0.021 30.295 30.300 -0.043 0.000 0.850 410 R HN 0.260 nan 8.270 nan 0.000 0.433 411 K N 0.347 120.666 120.400 -0.135 0.000 2.062 411 K HA -0.073 4.246 4.320 -0.001 0.000 0.205 411 K C 0.083 176.512 176.600 -0.285 0.000 1.051 411 K CA 1.171 57.365 56.287 -0.155 0.000 0.941 411 K CB 0.068 32.508 32.500 -0.099 0.000 0.719 411 K HN 0.222 nan 8.250 nan 0.000 0.440 412 E N 1.425 121.305 120.200 -0.534 0.000 2.228 412 E HA -0.200 4.149 4.350 -0.001 0.000 0.213 412 E C -1.204 175.015 176.600 -0.635 0.000 1.282 412 E CA 0.247 55.970 56.400 -1.128 0.000 0.707 412 E CB -1.314 27.921 29.700 -0.776 0.000 1.150 412 E HN 0.401 nan 8.360 nan 0.000 0.362 413 E N 1.156 121.177 120.200 -0.300 0.000 2.384 413 E HA 0.011 4.360 4.350 -0.001 0.000 0.266 413 E C 0.183 176.848 176.600 0.108 0.000 1.012 413 E CA -0.361 56.013 56.400 -0.043 0.000 0.901 413 E CB 0.501 30.214 29.700 0.020 0.000 0.967 413 E HN 0.129 nan 8.360 nan 0.000 0.435 414 D N 4.078 124.513 120.400 0.058 0.000 2.434 414 D HA -0.012 4.627 4.640 -0.001 0.000 0.252 414 D C -1.769 174.574 176.300 0.072 0.000 1.185 414 D CA -1.929 52.116 54.000 0.076 0.000 0.886 414 D CB 1.014 41.829 40.800 0.025 0.000 1.148 414 D HN 0.109 nan 8.370 nan 0.000 0.483 415 P HA -0.121 nan 4.420 nan 0.000 0.224 415 P C 0.523 177.830 177.300 0.011 0.000 1.142 415 P CA 1.174 64.286 63.100 0.021 0.000 0.778 415 P CB 0.200 31.881 31.700 -0.032 0.000 0.764 416 K N -1.627 118.780 120.400 0.012 0.000 2.393 416 K HA 0.081 4.400 4.320 -0.001 0.000 0.193 416 K C 1.035 177.640 176.600 0.009 0.000 1.026 416 K CA 1.190 57.481 56.287 0.007 0.000 1.064 416 K CB -0.004 32.498 32.500 0.003 0.000 0.833 416 K HN 0.239 nan 8.250 nan 0.000 0.521 417 T N -2.665 111.897 114.554 0.014 0.000 3.231 417 T HA 0.388 4.737 4.350 -0.001 0.000 0.292 417 T C 0.149 174.860 174.700 0.017 0.000 1.001 417 T CA -0.643 61.464 62.100 0.012 0.000 0.920 417 T CB 0.567 69.440 68.868 0.008 0.000 1.140 417 T HN 0.015 nan 8.240 nan 0.000 0.525 418 A N 2.076 124.910 122.820 0.023 0.000 2.331 418 A HA 0.722 5.042 4.320 -0.001 0.000 0.283 418 A C 0.782 178.380 177.584 0.023 0.000 1.142 418 A CA -0.482 51.573 52.037 0.030 0.000 0.812 418 A CB 0.418 19.443 19.000 0.042 0.000 1.074 418 A HN 0.754 nan 8.150 nan 0.000 0.497 419 S N 2.068 117.783 115.700 0.025 0.000 2.572 419 S HA 0.007 4.477 4.470 -0.001 0.000 0.267 419 S C 0.779 175.393 174.600 0.023 0.000 1.361 419 S CA 0.301 58.514 58.200 0.022 0.000 1.009 419 S CB 0.279 63.494 63.200 0.025 0.000 0.888 419 S HN 0.730 nan 8.310 nan 0.000 0.553 420 Q N 0.773 120.586 119.800 0.021 0.000 2.167 420 Q HA -0.103 4.236 4.340 -0.001 0.000 0.202 420 Q C 2.554 178.570 176.000 0.027 0.000 0.970 420 Q CA 1.472 57.288 55.803 0.021 0.000 0.855 420 Q CB -0.370 28.380 28.738 0.019 0.000 0.911 420 Q HN 0.994 nan 8.270 nan 0.000 0.438 421 S N 0.789 116.508 115.700 0.032 0.000 2.368 421 S HA -0.151 4.319 4.470 -0.001 0.000 0.224 421 S C 1.918 176.548 174.600 0.050 0.000 1.029 421 S CA 0.835 59.061 58.200 0.044 0.000 0.988 421 S CB -0.371 62.857 63.200 0.046 0.000 0.838 421 S HN 0.272 nan 8.310 nan 0.000 0.462 422 L N 1.686 122.933 121.223 0.041 0.000 2.027 422 L HA 0.170 4.510 4.340 -0.001 0.000 0.206 422 L C 2.367 179.241 176.870 0.007 0.000 1.074 422 L CA 1.512 56.373 54.840 0.034 0.000 0.745 422 L CB -0.828 41.257 42.059 0.043 0.000 0.898 422 L HN 0.349 nan 8.230 nan 0.000 0.433 423 L N -1.511 119.718 121.223 0.009 0.000 2.081 423 L HA -0.262 4.078 4.340 -0.001 0.000 0.212 423 L C 2.448 179.317 176.870 -0.000 0.000 1.080 423 L CA 1.193 56.031 54.840 -0.004 0.000 0.754 423 L CB -0.742 41.320 42.059 0.005 0.000 0.893 423 L HN 0.167 nan 8.230 nan 0.000 0.433 424 V N 0.046 119.972 119.914 0.020 0.000 2.295 424 V HA -0.272 3.847 4.120 -0.001 0.000 0.246 424 V C 2.241 178.360 176.094 0.040 0.000 1.049 424 V CA 1.905 64.227 62.300 0.036 0.000 1.024 424 V CB -0.624 31.230 31.823 0.052 0.000 0.648 424 V HN 0.506 nan 8.190 nan 0.000 0.447 425 N N 0.254 118.974 118.700 0.035 0.000 2.084 425 N HA -0.087 4.652 4.740 -0.001 0.000 0.190 425 N C 1.818 177.197 175.510 -0.219 0.000 1.030 425 N CA 1.378 54.415 53.050 -0.020 0.000 0.849 425 N CB -0.443 38.028 38.487 -0.028 0.000 1.012 425 N HN 0.385 nan 8.380 nan 0.000 0.423 426 L N 1.215 122.334 121.223 -0.174 0.000 2.046 426 L HA -0.112 4.227 4.340 -0.001 0.000 0.208 426 L C 2.585 179.406 176.870 -0.082 0.000 1.077 426 L CA 1.135 55.865 54.840 -0.183 0.000 0.747 426 L CB -0.420 41.530 42.059 -0.182 0.000 0.896 426 L HN 0.268 nan 8.230 nan 0.000 0.432 427 R N 0.809 121.290 120.500 -0.032 0.000 2.115 427 R HA -0.076 4.264 4.340 -0.001 0.000 0.230 427 R C 2.214 178.541 176.300 0.046 0.000 1.111 427 R CA 1.205 57.315 56.100 0.016 0.000 0.976 427 R CB -0.603 29.710 30.300 0.021 0.000 0.870 427 R HN 0.219 nan 8.270 nan 0.000 0.445 428 A N 1.588 124.435 122.820 0.045 0.000 1.930 428 A HA -0.036 4.283 4.320 -0.001 0.000 0.217 428 A C 2.278 179.931 177.584 0.115 0.000 1.175 428 A CA 1.387 53.479 52.037 0.093 0.000 0.627 428 A CB -0.403 18.679 19.000 0.137 0.000 0.815 428 A HN 0.343 nan 8.150 nan 0.000 0.443 429 M N -1.273 118.358 119.600 0.051 0.000 2.175 429 M HA -0.183 4.296 4.480 -0.001 0.000 0.264 429 M C 2.497 178.942 176.300 0.241 0.000 1.063 429 M CA 1.874 57.246 55.300 0.120 0.000 1.119 429 M CB -0.288 32.339 32.600 0.045 0.000 1.377 429 M HN 0.642 nan 8.290 nan 0.000 0.415 430 Q N 0.603 120.504 119.800 0.168 0.000 2.050 430 Q HA -0.184 4.156 4.340 -0.001 0.000 0.202 430 Q C 1.707 177.798 176.000 0.152 0.000 0.980 430 Q CA 1.509 57.428 55.803 0.194 0.000 0.840 430 Q CB 0.082 28.919 28.738 0.167 0.000 0.898 430 Q HN 0.475 nan 8.270 nan 0.000 0.424 431 N N 0.056 118.833 118.700 0.128 0.000 2.120 431 N HA -0.176 4.563 4.740 -0.001 0.000 0.188 431 N C 1.528 177.100 175.510 0.103 0.000 1.024 431 N CA 1.174 54.279 53.050 0.092 0.000 0.852 431 N CB -0.505 38.031 38.487 0.081 0.000 1.003 431 N HN 0.270 nan 8.380 nan 0.000 0.424 432 F N 1.779 121.748 119.950 0.031 0.000 2.171 432 F HA -0.029 4.499 4.527 0.002 0.000 0.300 432 F C 2.049 177.879 175.800 0.050 0.000 1.090 432 F CA 0.911 58.924 58.000 0.021 0.000 1.293 432 F CB -0.179 38.818 39.000 -0.005 0.000 1.013 432 F HN -0.059 nan 8.300 nan 0.000 0.486 433 L N -0.201 121.178 121.223 0.260 0.000 2.362 433 L HA -0.172 4.167 4.340 -0.001 0.000 0.219 433 L C 2.056 178.894 176.870 -0.054 0.000 1.134 433 L CA 0.920 55.854 54.840 0.158 0.000 0.807 433 L CB -0.587 41.597 42.059 0.208 0.000 0.927 433 L HN 0.237 nan 8.230 nan 0.000 0.447 434 Q N -0.235 119.518 119.800 -0.077 0.000 2.472 434 Q HA 0.068 4.407 4.340 -0.001 0.000 0.208 434 Q C 0.457 176.366 176.000 -0.150 0.000 0.958 434 Q CA 0.117 55.851 55.803 -0.115 0.000 0.932 434 Q CB 0.187 28.877 28.738 -0.080 0.000 1.007 434 Q HN 0.473 nan 8.270 nan 0.000 0.508 435 L N 1.698 122.784 121.223 -0.228 0.000 2.464 435 L HA 0.149 4.488 4.340 -0.001 0.000 0.264 435 L C -2.005 174.730 176.870 -0.225 0.000 1.199 435 L CA -1.976 52.703 54.840 -0.269 0.000 0.818 435 L CB -0.151 41.630 42.059 -0.464 0.000 1.102 435 L HN -0.140 nan 8.230 nan 0.000 0.473 436 P HA -0.043 nan 4.420 nan 0.000 0.268 436 P C 0.341 177.551 177.300 -0.150 0.000 1.208 436 P CA -0.022 62.995 63.100 -0.139 0.000 0.777 436 P CB 0.554 32.186 31.700 -0.113 0.000 0.875 437 E N 2.255 122.394 120.200 -0.103 0.000 2.085 437 E HA -0.262 4.087 4.350 -0.001 0.000 0.194 437 E C 1.764 178.313 176.600 -0.086 0.000 0.994 437 E CA 1.544 57.898 56.400 -0.077 0.000 0.801 437 E CB -0.378 29.301 29.700 -0.035 0.000 0.743 437 E HN 0.482 nan 8.360 nan 0.000 0.453 438 A N 1.141 123.916 122.820 -0.076 0.000 1.883 438 A HA -0.277 4.042 4.320 -0.001 0.000 0.217 438 A C 2.096 179.619 177.584 -0.102 0.000 1.186 438 A CA 1.863 53.860 52.037 -0.067 0.000 0.624 438 A CB -0.702 18.267 19.000 -0.052 0.000 0.822 438 A HN 0.479 nan 8.150 nan 0.000 0.444 439 E N -0.344 119.775 120.200 -0.136 0.000 2.077 439 E HA -0.216 4.134 4.350 -0.001 0.000 0.193 439 E C 2.263 178.713 176.600 -0.251 0.000 0.989 439 E CA 1.106 57.405 56.400 -0.168 0.000 0.800 439 E CB -0.103 29.487 29.700 -0.184 0.000 0.746 439 E HN 0.600 nan 8.360 nan 0.000 0.452 440 R N 0.437 120.727 120.500 -0.351 0.000 2.096 440 R HA -0.125 4.214 4.340 -0.001 0.000 0.235 440 R C 1.900 177.798 176.300 -0.670 0.000 1.127 440 R CA 1.426 57.192 56.100 -0.557 0.000 0.968 440 R CB -0.228 29.785 30.300 -0.478 0.000 0.861 440 R HN 0.243 nan 8.270 nan 0.000 0.440 441 D N 0.221 120.438 120.400 -0.305 0.000 2.144 441 D HA -0.135 4.504 4.640 -0.001 0.000 0.200 441 D C 1.882 178.166 176.300 -0.027 0.000 0.978 441 D CA 0.885 54.836 54.000 -0.083 0.000 0.833 441 D CB -0.175 40.641 40.800 0.026 0.000 0.961 441 D HN 0.155 nan 8.370 nan 0.000 0.470 442 R N 0.515 120.978 120.500 -0.062 0.000 2.075 442 R HA -0.045 4.295 4.340 -0.001 0.000 0.232 442 R C 2.423 178.727 176.300 0.007 0.000 1.126 442 R CA 0.662 56.753 56.100 -0.015 0.000 0.963 442 R CB -0.321 29.961 30.300 -0.030 0.000 0.858 442 R HN 0.160 nan 8.270 nan 0.000 0.435 443 I N 0.042 120.588 120.570 -0.040 0.000 2.208 443 I HA -0.335 3.834 4.170 -0.001 0.000 0.245 443 I C 1.884 178.091 176.117 0.149 0.000 1.097 443 I CA 1.546 62.867 61.300 0.035 0.000 1.363 443 I CB -0.352 37.686 38.000 0.063 0.000 1.051 443 I HN 0.298 nan 8.210 nan 0.000 0.413 444 Y N 0.206 120.593 120.300 0.144 0.000 2.145 444 Y HA -0.322 4.228 4.550 0.001 0.000 0.286 444 Y C 2.872 178.816 175.900 0.073 0.000 1.145 444 Y CA 0.958 59.127 58.100 0.116 0.000 1.148 444 Y CB -0.343 38.202 38.460 0.141 0.000 0.981 444 Y HN 0.216 nan 8.280 nan 0.000 0.507 445 Q N 0.693 120.631 119.800 0.230 0.000 2.096 445 Q HA -0.236 4.103 4.340 -0.001 0.000 0.204 445 Q C 1.443 177.501 176.000 0.096 0.000 0.982 445 Q CA 1.994 57.878 55.803 0.134 0.000 0.850 445 Q CB -0.074 28.722 28.738 0.096 0.000 0.901 445 Q HN 0.440 nan 8.270 nan 0.000 0.422 446 D N 0.098 120.550 120.400 0.087 0.000 2.117 446 D HA -0.178 4.461 4.640 -0.001 0.000 0.197 446 D C 1.786 178.123 176.300 0.061 0.000 0.987 446 D CA 1.316 55.353 54.000 0.061 0.000 0.829 446 D CB -0.168 40.662 40.800 0.049 0.000 0.961 446 D HN 0.296 nan 8.370 nan 0.000 0.460 447 E N 1.262 121.512 120.200 0.084 0.000 2.110 447 E HA -0.123 4.226 4.350 -0.001 0.000 0.193 447 E C 2.026 178.656 176.600 0.051 0.000 0.988 447 E CA 0.987 57.425 56.400 0.064 0.000 0.804 447 E CB 0.001 29.750 29.700 0.082 0.000 0.745 447 E HN 0.147 nan 8.360 nan 0.000 0.458 448 R N 0.167 120.706 120.500 0.066 0.000 2.083 448 R HA -0.116 4.223 4.340 -0.001 0.000 0.237 448 R C 2.271 178.592 176.300 0.034 0.000 1.137 448 R CA 1.529 57.657 56.100 0.047 0.000 0.951 448 R CB -0.279 30.055 30.300 0.056 0.000 0.851 448 R HN 0.225 nan 8.270 nan 0.000 0.434 449 E N 0.332 120.554 120.200 0.036 0.000 2.077 449 E HA -0.200 4.149 4.350 -0.001 0.000 0.193 449 E C 1.965 178.576 176.600 0.019 0.000 0.989 449 E CA 0.886 57.302 56.400 0.026 0.000 0.800 449 E CB -0.194 29.522 29.700 0.027 0.000 0.746 449 E HN 0.273 nan 8.360 nan 0.000 0.452 450 R N 0.873 121.385 120.500 0.020 0.000 2.080 450 R HA -0.136 4.203 4.340 -0.001 0.000 0.236 450 R C 2.569 178.873 176.300 0.007 0.000 1.137 450 R CA 2.078 58.185 56.100 0.013 0.000 0.943 450 R CB -0.143 30.165 30.300 0.013 0.000 0.846 450 R HN 0.199 nan 8.270 nan 0.000 0.431 451 S N 0.549 116.253 115.700 0.007 0.000 2.428 451 S HA -0.075 4.395 4.470 -0.001 0.000 0.230 451 S C 2.004 176.606 174.600 0.004 0.000 1.014 451 S CA 0.468 58.669 58.200 0.002 0.000 0.957 451 S CB -0.260 62.940 63.200 0.000 0.000 0.784 451 S HN 0.267 nan 8.310 nan 0.000 0.499 452 L N 1.669 122.897 121.223 0.009 0.000 2.187 452 L HA 0.058 4.398 4.340 -0.001 0.000 0.213 452 L C 1.337 178.211 176.870 0.006 0.000 1.100 452 L CA 1.425 56.270 54.840 0.009 0.000 0.765 452 L CB -1.042 41.024 42.059 0.012 0.000 0.904 452 L HN 0.385 nan 8.230 nan 0.000 0.437 453 R N 0.000 120.503 120.500 0.005 0.000 2.786 453 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 453 R CA 0.000 56.102 56.100 0.004 0.000 0.921 453 R CB 0.000 30.302 30.300 0.003 0.000 0.687 453 R HN 0.000 nan 8.270 nan 0.000 0.535