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 2cov_1_F DATA FIRST_RESID 382 DATA SEQUENCE cQDDFNFNYV SDQEIEVYHV DKGWSAGWNY VcLNDYcLPG NKSNGAFRKT DATA SEQUENCE FNAVLGQDYK LTFKVEDRYG QGQQILDRNI TFTTQVc 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 382 c HA 0.000 nan 4.570 nan 0.000 0.325 382 c C 0.000 174.100 174.090 0.017 0.000 1.270 382 c CA 0.000 56.321 56.329 -0.014 0.000 1.963 382 c CB 0.000 42.504 42.510 -0.010 0.000 2.134 383 Q N 0.995 120.806 119.800 0.018 0.000 2.425 383 Q HA 0.070 4.414 4.340 0.006 0.000 0.204 383 Q C 0.005 176.030 176.000 0.041 0.000 0.933 383 Q CA 0.979 56.799 55.803 0.029 0.000 0.939 383 Q CB -0.341 28.408 28.738 0.020 0.000 1.044 383 Q HN 0.669 nan 8.270 nan 0.000 0.513 384 D N 1.933 122.353 120.400 0.034 0.000 2.458 384 D HA -0.043 4.600 4.640 0.006 0.000 0.243 384 D C -0.020 176.307 176.300 0.045 0.000 1.146 384 D CA 0.085 54.105 54.000 0.034 0.000 0.877 384 D CB 0.955 41.762 40.800 0.012 0.000 1.176 384 D HN 0.022 nan 8.370 nan 0.000 0.461 385 D N 2.446 122.861 120.400 0.025 0.000 2.264 385 D HA -0.104 4.539 4.640 0.006 0.000 0.208 385 D C 0.271 176.419 176.300 -0.253 0.000 0.966 385 D CA 0.682 54.661 54.000 -0.035 0.000 0.864 385 D CB 0.078 40.860 40.800 -0.030 0.000 0.933 385 D HN 0.408 nan 8.370 nan 0.000 0.499 386 F N 1.029 120.714 119.950 -0.442 0.000 2.382 386 F HA 0.305 4.835 4.527 0.005 0.000 0.361 386 F C -0.051 175.535 175.800 -0.357 0.000 1.109 386 F CA -0.797 56.910 58.000 -0.487 0.000 1.031 386 F CB 0.778 39.614 39.000 -0.273 0.000 1.234 386 F HN -0.284 nan 8.300 nan 0.000 0.445 387 N N 4.458 122.901 118.700 -0.428 0.000 3.378 387 N HA 0.455 5.199 4.740 0.006 0.000 0.294 387 N C -1.788 173.350 175.510 -0.620 0.000 1.544 387 N CA -0.223 52.491 53.050 -0.559 0.000 0.872 387 N CB 2.141 40.343 38.487 -0.475 0.000 1.670 387 N HN 0.503 nan 8.380 nan 0.000 0.551 388 F N -0.853 118.874 119.950 -0.372 0.000 2.643 388 F HA 0.665 5.195 4.527 0.005 0.000 0.314 388 F C -1.110 174.820 175.800 0.217 0.000 1.096 388 F CA -0.855 57.100 58.000 -0.074 0.000 0.953 388 F CB 1.163 40.139 39.000 -0.040 0.000 1.345 388 F HN 0.105 nan 8.300 nan 0.000 0.468 389 N N 1.002 119.959 118.700 0.428 0.000 2.284 389 N HA 0.188 4.932 4.740 0.006 0.000 0.300 389 N C -1.819 174.015 175.510 0.540 0.000 1.047 389 N CA -0.543 52.719 53.050 0.354 0.000 0.821 389 N CB 2.088 40.744 38.487 0.282 0.000 1.337 389 N HN 0.869 nan 8.380 nan 0.000 0.482 390 Y N 1.660 122.224 120.300 0.439 0.000 2.526 390 Y HA 0.039 4.592 4.550 0.005 0.000 0.330 390 Y C 0.730 176.804 175.900 0.290 0.000 1.156 390 Y CA 0.437 58.826 58.100 0.482 0.000 1.419 390 Y CB 0.567 39.235 38.460 0.346 0.000 1.250 390 Y HN 0.305 nan 8.280 nan 0.000 0.540 391 V N 3.776 123.552 119.914 -0.230 0.000 2.911 391 V HA 0.134 4.258 4.120 0.006 0.000 0.237 391 V C 0.276 176.018 176.094 -0.586 0.000 1.156 391 V CA 1.045 63.191 62.300 -0.257 0.000 1.180 391 V CB 0.186 31.950 31.823 -0.099 0.000 0.932 391 V HN 0.833 nan 8.190 nan 0.000 0.483 392 S N -1.594 113.633 115.700 -0.788 0.000 2.672 392 S HA 0.315 4.788 4.470 0.006 0.000 0.271 392 S C -0.208 174.171 174.600 -0.368 0.000 1.171 392 S CA -0.289 57.551 58.200 -0.600 0.000 0.817 392 S CB 1.326 64.434 63.200 -0.153 0.000 1.150 392 S HN 0.066 nan 8.310 nan 0.000 0.478 393 D N 0.698 121.138 120.400 0.067 0.000 2.265 393 D HA -0.013 4.630 4.640 0.006 0.000 0.208 393 D C 1.097 177.524 176.300 0.212 0.000 0.977 393 D CA 1.406 55.525 54.000 0.199 0.000 0.871 393 D CB -0.062 40.831 40.800 0.156 0.000 0.925 393 D HN 0.598 nan 8.370 nan 0.000 0.485 394 Q N -0.425 119.457 119.800 0.137 0.000 2.159 394 Q HA 0.213 4.556 4.340 0.006 0.000 0.217 394 Q C -0.509 175.531 176.000 0.067 0.000 0.818 394 Q CA 0.024 55.905 55.803 0.130 0.000 1.008 394 Q CB 1.105 29.883 28.738 0.067 0.000 1.148 394 Q HN 0.229 nan 8.270 nan 0.000 0.491 395 E N 1.091 121.318 120.200 0.045 0.000 2.290 395 E HA 0.469 4.822 4.350 0.006 0.000 0.274 395 E C -1.540 174.964 176.600 -0.160 0.000 0.889 395 E CA -0.378 55.977 56.400 -0.075 0.000 0.760 395 E CB 2.867 32.522 29.700 -0.075 0.000 1.206 395 E HN 0.051 nan 8.360 nan 0.000 0.419 396 I N 1.631 122.008 120.570 -0.322 0.000 2.509 396 I HA 0.305 4.479 4.170 0.006 0.000 0.293 396 I C -0.978 175.118 176.117 -0.035 0.000 1.020 396 I CA -0.628 60.441 61.300 -0.384 0.000 1.088 396 I CB 1.531 38.901 38.000 -1.049 0.000 1.267 396 I HN 0.558 nan 8.210 nan 0.000 0.430 397 E N 6.703 126.974 120.200 0.119 0.000 2.134 397 E HA 0.424 4.778 4.350 0.006 0.000 0.278 397 E C -1.655 175.135 176.600 0.317 0.000 0.959 397 E CA -0.636 55.895 56.400 0.219 0.000 0.783 397 E CB 1.613 31.438 29.700 0.209 0.000 1.095 397 E HN 0.447 nan 8.360 nan 0.000 0.399 398 V N 5.989 126.112 119.914 0.349 0.000 2.472 398 V HA 0.384 4.507 4.120 0.006 0.000 0.290 398 V C -0.733 175.594 176.094 0.388 0.000 1.037 398 V CA -0.452 62.034 62.300 0.310 0.000 0.908 398 V CB 0.499 32.493 31.823 0.285 0.000 0.985 398 V HN 0.614 nan 8.190 nan 0.000 0.454 399 Y N 1.823 122.290 120.300 0.278 0.000 2.588 399 Y HA 0.742 5.295 4.550 0.006 0.000 0.343 399 Y C -0.926 175.093 175.900 0.198 0.000 1.065 399 Y CA -1.199 57.025 58.100 0.206 0.000 1.038 399 Y CB 1.653 40.191 38.460 0.130 0.000 1.297 399 Y HN 0.627 nan 8.280 nan 0.000 0.467 400 H N 1.941 121.093 119.070 0.137 0.000 2.689 400 H HA 0.529 5.089 4.556 0.006 0.000 0.346 400 H C -1.181 174.240 175.328 0.156 0.000 1.037 400 H CA -0.698 55.314 56.048 -0.060 0.000 1.234 400 H CB 2.216 31.475 29.762 -0.838 0.000 1.572 400 H HN 0.805 nan 8.280 nan 0.000 0.524 401 V N 3.879 124.001 119.914 0.346 0.000 2.872 401 V HA -0.122 4.001 4.120 0.006 0.000 0.307 401 V C 0.811 177.184 176.094 0.464 0.000 1.072 401 V CA 0.196 62.683 62.300 0.311 0.000 1.148 401 V CB 0.556 32.485 31.823 0.176 0.000 0.954 401 V HN 0.727 nan 8.190 nan 0.000 0.490 402 D N 3.721 124.296 120.400 0.293 0.000 2.371 402 D HA 0.103 4.746 4.640 0.006 0.000 0.256 402 D C 0.540 176.823 176.300 -0.028 0.000 1.193 402 D CA -0.072 54.115 54.000 0.311 0.000 0.881 402 D CB 0.893 41.771 40.800 0.131 0.000 1.143 402 D HN 0.340 nan 8.370 nan 0.000 0.473 403 K N 2.233 122.311 120.400 -0.537 0.000 2.373 403 K HA 0.278 4.601 4.320 0.006 0.000 0.202 403 K C 1.082 177.215 176.600 -0.778 0.000 1.025 403 K CA 0.250 56.087 56.287 -0.751 0.000 1.115 403 K CB 0.715 32.599 32.500 -1.026 0.000 0.858 403 K HN 0.668 nan 8.250 nan 0.000 0.525 404 G N 0.640 109.113 108.800 -0.544 0.000 2.163 404 G HA2 -0.161 3.802 3.960 0.006 0.000 0.213 404 G HA3 -0.161 3.802 3.960 0.006 0.000 0.213 404 G C -0.116 174.682 174.900 -0.170 0.000 0.991 404 G CA -0.542 44.397 45.100 -0.268 0.000 0.653 404 G HN 0.117 nan 8.290 nan 0.000 0.518 405 W N 1.426 122.716 121.300 -0.017 0.000 2.148 405 W HA 0.310 4.971 4.660 0.003 0.000 0.347 405 W C 1.811 178.231 176.519 -0.165 0.000 1.288 405 W CA 0.333 57.599 57.345 -0.131 0.000 1.252 405 W CB -0.058 29.272 29.460 -0.216 0.000 1.156 405 W HN 0.428 nan 8.180 nan 0.000 0.580 406 S N 1.793 117.421 115.700 -0.120 0.000 2.374 406 S HA -0.127 4.346 4.470 0.006 0.000 0.227 406 S C 1.406 175.897 174.600 -0.182 0.000 1.037 406 S CA 1.198 59.176 58.200 -0.370 0.000 1.024 406 S CB -0.655 61.856 63.200 -1.150 0.000 0.861 406 S HN 1.285 nan 8.310 nan 0.000 0.456 407 A N 0.576 123.245 122.820 -0.252 0.000 2.791 407 A HA -0.057 4.266 4.320 0.006 0.000 0.292 407 A C 1.463 178.921 177.584 -0.210 0.000 1.487 407 A CA 1.116 52.988 52.037 -0.274 0.000 0.760 407 A CB -2.398 16.611 19.000 0.014 0.000 1.031 407 A HN 1.230 nan 8.150 nan 0.000 0.503 408 G N -0.412 108.219 108.800 -0.282 0.000 2.450 408 G HA2 0.102 4.065 3.960 0.006 0.000 0.220 408 G HA3 0.102 4.065 3.960 0.006 0.000 0.220 408 G C 0.678 175.571 174.900 -0.011 0.000 1.130 408 G CA 1.276 46.311 45.100 -0.107 0.000 0.760 408 G HN 1.613 nan 8.290 nan 0.000 0.557 409 W N -0.192 121.035 121.300 -0.121 0.000 3.031 409 W HA 0.634 5.295 4.660 0.001 0.000 0.337 409 W C -1.137 175.193 176.519 -0.315 0.000 1.187 409 W CA -1.187 56.044 57.345 -0.191 0.000 1.166 409 W CB 0.616 29.987 29.460 -0.148 0.000 1.437 409 W HN 0.180 nan 8.180 nan 0.000 0.551 410 N N 0.243 118.880 118.700 -0.105 0.000 2.504 410 N HA 0.558 5.301 4.740 0.006 0.000 0.268 410 N C -2.603 172.693 175.510 -0.356 0.000 1.184 410 N CA -0.628 52.232 53.050 -0.318 0.000 0.875 410 N CB 2.225 40.404 38.487 -0.513 0.000 1.630 410 N HN 0.371 nan 8.380 nan 0.000 0.486 411 Y N 0.325 120.592 120.300 -0.054 0.000 2.425 411 Y HA 0.596 5.149 4.550 0.005 0.000 0.344 411 Y C -0.594 175.378 175.900 0.119 0.000 0.969 411 Y CA -1.020 57.109 58.100 0.048 0.000 1.052 411 Y CB 2.230 40.699 38.460 0.016 0.000 1.215 411 Y HN 0.375 nan 8.280 nan 0.000 0.451 412 V N 2.923 123.090 119.914 0.421 0.000 2.435 412 V HA 0.537 4.660 4.120 0.006 0.000 0.290 412 V C -0.494 175.889 176.094 0.482 0.000 1.030 412 V CA -0.709 61.896 62.300 0.508 0.000 0.881 412 V CB 1.043 33.195 31.823 0.547 0.000 0.983 412 V HN 0.920 nan 8.190 nan 0.000 0.445 413 c N 5.269 124.039 118.600 0.283 0.000 2.712 413 c HA 0.768 5.341 4.570 0.006 0.000 0.308 413 c C -0.489 173.448 174.090 -0.254 0.000 1.201 413 c CA -0.899 55.467 56.329 0.062 0.000 1.554 413 c CB 1.314 43.871 42.510 0.078 0.000 2.117 413 c HN 0.747 nan 8.230 nan 0.000 0.480 414 L N 3.287 124.213 121.223 -0.495 0.000 2.372 414 L HA 0.529 4.872 4.340 0.006 0.000 0.273 414 L C -0.092 176.700 176.870 -0.130 0.000 0.989 414 L CA 0.447 54.991 54.840 -0.494 0.000 0.841 414 L CB 0.438 41.909 42.059 -0.981 0.000 1.225 414 L HN 0.730 nan 8.230 nan 0.000 0.414 415 N N 3.558 122.249 118.700 -0.014 0.000 2.721 415 N HA -0.235 4.508 4.740 0.006 0.000 0.249 415 N C -0.331 175.209 175.510 0.050 0.000 1.072 415 N CA 1.304 54.382 53.050 0.045 0.000 0.710 415 N CB -1.029 37.511 38.487 0.089 0.000 0.993 415 N HN 0.878 nan 8.380 nan 0.000 0.547 416 D N -3.743 116.678 120.400 0.035 0.000 3.076 416 D HA -0.291 4.352 4.640 0.006 0.000 0.218 416 D C -0.250 176.091 176.300 0.067 0.000 1.156 416 D CA 0.843 54.861 54.000 0.030 0.000 0.921 416 D CB -1.567 39.241 40.800 0.014 0.000 1.113 416 D HN 0.653 nan 8.370 nan 0.000 0.418 417 Y N 1.330 121.623 120.300 -0.012 0.000 2.404 417 Y HA 0.395 4.948 4.550 0.006 0.000 0.344 417 Y C -0.213 175.765 175.900 0.129 0.000 0.970 417 Y CA -0.494 57.634 58.100 0.048 0.000 1.180 417 Y CB 0.746 39.248 38.460 0.070 0.000 1.138 417 Y HN 0.049 nan 8.280 nan 0.000 0.510 418 c N 7.363 125.804 118.600 -0.265 0.000 2.456 418 c HA 0.757 5.330 4.570 0.006 0.000 0.325 418 c C -0.541 173.557 174.090 0.013 0.000 1.217 418 c CA -1.075 55.248 56.329 -0.010 0.000 1.687 418 c CB 0.340 42.792 42.510 -0.097 0.000 2.270 418 c HN 0.844 nan 8.230 nan 0.000 0.499 419 L N 2.882 124.275 121.223 0.284 0.000 2.393 419 L HA 0.501 4.844 4.340 0.006 0.000 0.260 419 L C -2.625 174.384 176.870 0.233 0.000 1.002 419 L CA -1.917 53.054 54.840 0.218 0.000 0.818 419 L CB 2.228 44.333 42.059 0.076 0.000 1.369 419 L HN 0.299 nan 8.230 nan 0.000 0.412 420 P HA 0.080 nan 4.420 nan 0.000 0.267 420 P C -0.177 177.141 177.300 0.029 0.000 1.205 420 P CA -0.073 62.937 63.100 -0.149 0.000 0.765 420 P CB 0.612 32.212 31.700 -0.167 0.000 0.828 421 G N 2.943 111.812 108.800 0.114 0.000 2.467 421 G HA2 0.130 4.094 3.960 0.006 0.000 0.257 421 G HA3 0.130 4.094 3.960 0.006 0.000 0.257 421 G C -0.287 174.748 174.900 0.226 0.000 1.227 421 G CA -0.386 44.867 45.100 0.254 0.000 0.835 421 G HN 0.399 nan 8.290 nan 0.000 0.556 422 N N 0.745 119.545 118.700 0.166 0.000 2.426 422 N HA 0.163 4.906 4.740 0.006 0.000 0.275 422 N C -0.241 175.288 175.510 0.033 0.000 1.019 422 N CA -0.273 52.830 53.050 0.090 0.000 0.941 422 N CB 2.112 40.621 38.487 0.038 0.000 1.123 422 N HN 0.508 nan 8.380 nan 0.000 0.486 423 K N 1.270 121.629 120.400 -0.068 0.000 2.284 423 K HA 0.238 4.561 4.320 0.006 0.000 0.287 423 K C -0.816 175.663 176.600 -0.202 0.000 1.081 423 K CA -0.043 56.045 56.287 -0.333 0.000 0.910 423 K CB 0.326 32.516 32.500 -0.517 0.000 1.088 423 K HN 0.369 nan 8.250 nan 0.000 0.478 424 S N 3.686 119.276 115.700 -0.183 0.000 2.546 424 S HA 0.238 4.712 4.470 0.006 0.000 0.272 424 S C -0.975 173.548 174.600 -0.128 0.000 1.140 424 S CA -0.680 57.446 58.200 -0.122 0.000 0.920 424 S CB 0.670 63.825 63.200 -0.077 0.000 1.083 424 S HN 0.916 nan 8.310 nan 0.000 0.476 425 N N 2.443 121.077 118.700 -0.109 0.000 2.727 425 N HA -0.202 4.541 4.740 0.006 0.000 0.249 425 N C 0.621 176.061 175.510 -0.117 0.000 1.048 425 N CA 1.010 53.999 53.050 -0.102 0.000 0.714 425 N CB -1.083 37.346 38.487 -0.097 0.000 0.959 425 N HN 1.333 nan 8.380 nan 0.000 0.544 426 G N -2.396 106.326 108.800 -0.129 0.000 2.159 426 G HA2 -0.029 3.934 3.960 0.006 0.000 0.256 426 G HA3 -0.029 3.934 3.960 0.006 0.000 0.256 426 G C 0.064 174.899 174.900 -0.107 0.000 0.977 426 G CA 0.322 45.354 45.100 -0.113 0.000 0.652 426 G HN 1.137 nan 8.290 nan 0.000 0.531 427 A N -0.944 121.783 122.820 -0.155 0.000 2.539 427 A HA 0.828 5.151 4.320 0.006 0.000 0.296 427 A C -0.763 176.724 177.584 -0.162 0.000 1.073 427 A CA -0.811 51.190 52.037 -0.059 0.000 0.700 427 A CB 1.018 20.012 19.000 -0.010 0.000 1.296 427 A HN 0.714 nan 8.150 nan 0.000 0.405 428 F N 1.877 121.856 119.950 0.048 0.000 2.411 428 F HA 0.622 5.154 4.527 0.008 0.000 0.350 428 F C 1.253 177.114 175.800 0.101 0.000 1.114 428 F CA 0.214 58.246 58.000 0.053 0.000 1.135 428 F CB 1.244 40.255 39.000 0.018 0.000 1.120 428 F HN 0.670 nan 8.300 nan 0.000 0.495 429 R N 1.783 122.445 120.500 0.270 0.000 2.740 429 R HA 0.882 5.225 4.340 0.006 0.000 0.273 429 R C -1.808 174.612 176.300 0.201 0.000 0.998 429 R CA -1.290 54.963 56.100 0.254 0.000 0.900 429 R CB 2.347 32.754 30.300 0.178 0.000 1.223 429 R HN 0.472 nan 8.270 nan 0.000 0.466 430 K N 0.328 120.850 120.400 0.204 0.000 2.562 430 K HA 0.346 4.669 4.320 0.006 0.000 0.267 430 K C -1.683 174.889 176.600 -0.048 0.000 0.938 430 K CA -0.334 55.965 56.287 0.021 0.000 0.840 430 K CB 2.598 35.072 32.500 -0.043 0.000 1.390 430 K HN 0.700 nan 8.250 nan 0.000 0.428 431 T N 3.131 117.545 114.554 -0.234 0.000 2.829 431 T HA 0.693 5.047 4.350 0.006 0.000 0.282 431 T C -0.970 173.459 174.700 -0.453 0.000 0.990 431 T CA -0.217 61.779 62.100 -0.174 0.000 1.028 431 T CB 0.153 68.970 68.868 -0.085 0.000 0.951 431 T HN 0.285 nan 8.240 nan 0.000 0.460 432 F N 1.281 121.189 119.950 -0.071 0.000 2.603 432 F HA 0.429 4.959 4.527 0.006 0.000 0.317 432 F C 0.532 176.228 175.800 -0.174 0.000 1.066 432 F CA -1.396 56.544 58.000 -0.100 0.000 0.941 432 F CB 1.274 40.193 39.000 -0.134 0.000 1.291 432 F HN 0.329 nan 8.300 nan 0.000 0.472 433 N N 1.387 120.100 118.700 0.023 0.000 2.492 433 N HA 0.560 5.303 4.740 0.006 0.000 0.260 433 N C -0.444 175.006 175.510 -0.101 0.000 1.215 433 N CA 0.196 53.222 53.050 -0.040 0.000 0.923 433 N CB 1.207 39.669 38.487 -0.042 0.000 1.092 433 N HN 0.806 nan 8.380 nan 0.000 0.448 434 A N 0.908 123.672 122.820 -0.093 0.000 2.557 434 A HA 0.670 4.993 4.320 0.006 0.000 0.292 434 A C -1.486 176.221 177.584 0.205 0.000 1.139 434 A CA -0.597 51.376 52.037 -0.107 0.000 0.665 434 A CB 1.073 19.657 19.000 -0.693 0.000 1.285 434 A HN 0.281 nan 8.150 nan 0.000 0.433 435 V N 0.977 121.152 119.914 0.435 0.000 2.482 435 V HA 0.386 4.510 4.120 0.006 0.000 0.295 435 V C -0.530 175.835 176.094 0.451 0.000 1.026 435 V CA -0.434 62.090 62.300 0.374 0.000 0.856 435 V CB 1.236 33.200 31.823 0.236 0.000 1.001 435 V HN 0.844 nan 8.190 nan 0.000 0.424 436 L N 4.798 126.145 121.223 0.207 0.000 2.540 436 L HA 0.487 4.830 4.340 0.006 0.000 0.276 436 L C 1.313 178.174 176.870 -0.015 0.000 1.212 436 L CA 2.313 57.051 54.840 -0.170 0.000 0.893 436 L CB 0.427 42.359 42.059 -0.213 0.000 1.138 436 L HN 1.036 nan 8.230 nan 0.000 0.491 437 G N 1.924 110.709 108.800 -0.026 0.000 2.195 437 G HA2 -0.210 3.753 3.960 0.006 0.000 0.246 437 G HA3 -0.210 3.753 3.960 0.006 0.000 0.246 437 G C 0.396 175.313 174.900 0.029 0.000 0.984 437 G CA 0.072 45.177 45.100 0.007 0.000 0.633 437 G HN 0.602 nan 8.290 nan 0.000 0.525 438 Q N 0.973 120.821 119.800 0.079 0.000 2.256 438 Q HA 0.474 4.818 4.340 0.006 0.000 0.232 438 Q C -0.540 175.351 176.000 -0.180 0.000 0.965 438 Q CA -0.157 55.588 55.803 -0.097 0.000 0.908 438 Q CB 0.849 29.469 28.738 -0.198 0.000 1.209 438 Q HN 0.419 nan 8.270 nan 0.000 0.489 439 D N 0.845 121.029 120.400 -0.360 0.000 2.168 439 D HA 0.404 5.048 4.640 0.006 0.000 0.246 439 D C -0.714 175.236 176.300 -0.584 0.000 1.050 439 D CA -0.015 53.811 54.000 -0.290 0.000 0.857 439 D CB 0.741 41.440 40.800 -0.169 0.000 1.169 439 D HN 0.270 nan 8.370 nan 0.000 0.453 440 Y N -0.005 120.232 120.300 -0.104 0.000 2.512 440 Y HA 0.250 4.803 4.550 0.005 0.000 0.348 440 Y C 0.459 176.281 175.900 -0.130 0.000 0.990 440 Y CA -1.067 56.953 58.100 -0.133 0.000 1.033 440 Y CB 2.164 40.499 38.460 -0.208 0.000 1.259 440 Y HN 0.039 nan 8.280 nan 0.000 0.461 441 K N 3.828 124.255 120.400 0.045 0.000 2.262 441 K HA 0.463 4.786 4.320 0.006 0.000 0.282 441 K C -1.379 175.213 176.600 -0.012 0.000 1.066 441 K CA -0.232 56.057 56.287 0.004 0.000 0.901 441 K CB 0.308 32.814 32.500 0.009 0.000 1.089 441 K HN 0.689 nan 8.250 nan 0.000 0.476 442 L N 3.716 124.902 121.223 -0.061 0.000 2.312 442 L HA 0.344 4.688 4.340 0.006 0.000 0.281 442 L C -0.054 176.947 176.870 0.217 0.000 1.070 442 L CA -0.533 54.289 54.840 -0.031 0.000 0.805 442 L CB 1.619 43.508 42.059 -0.285 0.000 1.174 442 L HN 0.678 nan 8.230 nan 0.000 0.434 443 T N 2.239 116.987 114.554 0.323 0.000 2.893 443 T HA 0.497 4.850 4.350 0.006 0.000 0.293 443 T C -1.177 173.773 174.700 0.417 0.000 1.027 443 T CA -0.397 61.930 62.100 0.377 0.000 0.988 443 T CB 1.914 70.882 68.868 0.167 0.000 1.043 443 T HN 0.243 nan 8.240 nan 0.000 0.461 444 F N 3.267 123.254 119.950 0.062 0.000 2.499 444 F HA 0.551 5.082 4.527 0.007 0.000 0.333 444 F C -0.606 175.056 175.800 -0.229 0.000 1.138 444 F CA -1.120 56.774 58.000 -0.176 0.000 0.945 444 F CB 1.028 39.724 39.000 -0.506 0.000 1.181 444 F HN 0.321 nan 8.300 nan 0.000 0.435 445 K N 5.648 125.647 120.400 -0.668 0.000 2.244 445 K HA 0.731 5.055 4.320 0.006 0.000 0.260 445 K C -1.567 174.466 176.600 -0.946 0.000 0.951 445 K CA -1.058 54.928 56.287 -0.502 0.000 0.826 445 K CB 2.815 35.325 32.500 0.016 0.000 1.108 445 K HN 0.435 nan 8.250 nan 0.000 0.433 446 V N 1.949 121.205 119.914 -1.097 0.000 2.808 446 V HA 0.160 4.284 4.120 0.006 0.000 0.308 446 V C -0.954 174.252 176.094 -1.481 0.000 1.099 446 V CA -0.754 60.643 62.300 -1.506 0.000 0.920 446 V CB 1.987 32.662 31.823 -1.913 0.000 1.014 446 V HN 0.796 nan 8.190 nan 0.000 0.425 447 E N 3.765 122.765 120.200 -2.000 0.000 2.384 447 E HA 0.224 4.578 4.350 0.006 0.000 0.266 447 E C -1.232 174.913 176.600 -0.759 0.000 1.012 447 E CA 0.426 55.919 56.400 -1.511 0.000 0.901 447 E CB 1.276 29.919 29.700 -1.761 0.000 0.967 447 E HN 0.771 nan 8.360 nan 0.000 0.435 448 D N 1.800 121.927 120.400 -0.455 0.000 2.596 448 D HA 0.316 4.959 4.640 0.006 0.000 0.234 448 D C -0.662 175.507 176.300 -0.219 0.000 1.181 448 D CA -0.364 53.477 54.000 -0.265 0.000 0.856 448 D CB 0.848 41.595 40.800 -0.090 0.000 1.498 448 D HN 0.522 nan 8.370 nan 0.000 0.446 449 R N 1.441 121.810 120.500 -0.218 0.000 3.531 449 R HA -0.236 4.107 4.340 0.006 0.000 0.280 449 R C -0.434 175.859 176.300 -0.012 0.000 1.130 449 R CA 0.496 56.554 56.100 -0.069 0.000 0.757 449 R CB -2.420 27.890 30.300 0.015 0.000 1.218 449 R HN 0.610 nan 8.270 nan 0.000 0.454 450 Y N -1.364 118.927 120.300 -0.015 0.000 3.037 450 Y HA -0.293 4.260 4.550 0.005 0.000 0.204 450 Y C 1.516 177.420 175.900 0.008 0.000 1.275 450 Y CA 1.651 59.748 58.100 -0.004 0.000 1.066 450 Y CB -1.817 36.647 38.460 0.005 0.000 1.305 450 Y HN 0.709 nan 8.280 nan 0.000 0.499 451 G N -1.578 107.249 108.800 0.045 0.000 2.213 451 G HA2 -0.265 3.698 3.960 0.006 0.000 0.226 451 G HA3 -0.265 3.698 3.960 0.006 0.000 0.226 451 G C 0.703 175.639 174.900 0.060 0.000 0.992 451 G CA 0.235 45.379 45.100 0.073 0.000 0.632 451 G HN 0.363 nan 8.290 nan 0.000 0.511 452 Q N 0.517 120.344 119.800 0.044 0.000 2.247 452 Q HA 0.457 4.801 4.340 0.006 0.000 0.211 452 Q C 1.057 177.070 176.000 0.022 0.000 0.861 452 Q CA 0.980 56.808 55.803 0.041 0.000 0.949 452 Q CB 1.399 30.168 28.738 0.052 0.000 1.115 452 Q HN 1.102 nan 8.270 nan 0.000 0.507 453 G N 0.663 109.462 108.800 -0.001 0.000 2.554 453 G HA2 0.523 4.487 3.960 0.006 0.000 0.306 453 G HA3 0.523 4.487 3.960 0.006 0.000 0.306 453 G C -1.735 173.133 174.900 -0.053 0.000 1.320 453 G CA -0.598 44.494 45.100 -0.013 0.000 0.800 453 G HN 0.082 nan 8.290 nan 0.000 0.481 454 Q N -1.574 118.186 119.800 -0.065 0.000 2.633 454 Q HA 0.672 5.015 4.340 0.006 0.000 0.289 454 Q C -1.836 174.078 176.000 -0.142 0.000 0.940 454 Q CA -0.981 54.736 55.803 -0.143 0.000 0.785 454 Q CB 1.649 30.388 28.738 0.003 0.000 1.467 454 Q HN 0.481 nan 8.270 nan 0.000 0.401 455 Q N 0.889 120.529 119.800 -0.266 0.000 2.359 455 Q HA 0.636 4.979 4.340 0.006 0.000 0.274 455 Q C -1.243 174.593 176.000 -0.273 0.000 1.074 455 Q CA -0.680 54.994 55.803 -0.215 0.000 0.810 455 Q CB 2.819 31.430 28.738 -0.212 0.000 1.342 455 Q HN 0.590 nan 8.270 nan 0.000 0.427 456 I N 3.256 123.740 120.570 -0.144 0.000 2.466 456 I HA 0.405 4.578 4.170 0.006 0.000 0.289 456 I C -1.240 174.854 176.117 -0.037 0.000 1.026 456 I CA -0.851 60.377 61.300 -0.120 0.000 1.078 456 I CB 1.496 39.465 38.000 -0.052 0.000 1.249 456 I HN 0.346 nan 8.210 nan 0.000 0.429 457 L N 5.926 127.140 121.223 -0.014 0.000 2.356 457 L HA 0.543 4.886 4.340 0.006 0.000 0.277 457 L C -0.778 176.290 176.870 0.329 0.000 0.996 457 L CA -0.385 54.532 54.840 0.128 0.000 0.822 457 L CB 1.621 43.712 42.059 0.055 0.000 1.256 457 L HN 0.403 nan 8.230 nan 0.000 0.413 458 D N 2.547 123.161 120.400 0.356 0.000 2.457 458 D HA 0.679 5.323 4.640 0.006 0.000 0.240 458 D C -0.628 175.835 176.300 0.270 0.000 1.041 458 D CA -0.526 53.676 54.000 0.337 0.000 0.861 458 D CB 2.642 43.538 40.800 0.160 0.000 1.394 458 D HN 0.521 nan 8.370 nan 0.000 0.473 459 R N 0.110 120.636 120.500 0.043 0.000 2.604 459 R HA 0.484 4.828 4.340 0.006 0.000 0.270 459 R C -1.435 174.779 176.300 -0.144 0.000 1.052 459 R CA -0.866 55.162 56.100 -0.120 0.000 0.902 459 R CB 1.046 31.173 30.300 -0.289 0.000 1.233 459 R HN 0.008 nan 8.270 nan 0.000 0.455 460 N N 2.395 121.050 118.700 -0.075 0.000 2.479 460 N HA 0.435 5.179 4.740 0.006 0.000 0.285 460 N C -0.507 174.974 175.510 -0.049 0.000 1.075 460 N CA -0.462 52.555 53.050 -0.056 0.000 0.967 460 N CB 1.389 39.858 38.487 -0.030 0.000 1.137 460 N HN 0.606 nan 8.380 nan 0.000 0.472 461 I N -2.509 118.038 120.570 -0.039 0.000 3.042 461 I HA 0.602 4.775 4.170 0.006 0.000 0.310 461 I C -0.263 175.858 176.117 0.008 0.000 1.117 461 I CA -0.625 60.676 61.300 0.003 0.000 1.003 461 I CB 1.890 39.886 38.000 -0.007 0.000 1.228 461 I HN 0.112 nan 8.210 nan 0.000 0.443 462 T N 3.510 118.095 114.554 0.052 0.000 2.794 462 T HA 0.415 4.769 4.350 0.006 0.000 0.280 462 T C -0.762 173.982 174.700 0.073 0.000 0.987 462 T CA 0.018 62.157 62.100 0.065 0.000 0.993 462 T CB 0.569 69.476 68.868 0.065 0.000 0.939 462 T HN 0.462 nan 8.240 nan 0.000 0.449 463 F N 5.368 125.269 119.950 -0.082 0.000 2.466 463 F HA 0.407 4.938 4.527 0.006 0.000 0.363 463 F C 0.779 176.620 175.800 0.069 0.000 1.109 463 F CA -0.906 56.981 58.000 -0.188 0.000 1.161 463 F CB -0.580 38.389 39.000 -0.052 0.000 1.117 463 F HN 0.623 nan 8.300 nan 0.000 0.539 464 T N 0.600 115.272 114.554 0.197 0.000 2.807 464 T HA 0.334 4.687 4.350 0.006 0.000 0.277 464 T C 0.933 175.691 174.700 0.097 0.000 1.006 464 T CA 0.012 62.145 62.100 0.056 0.000 1.006 464 T CB 1.210 70.185 68.868 0.177 0.000 1.274 464 T HN 0.456 nan 8.240 nan 0.000 0.569 465 T N -1.534 112.949 114.554 -0.120 0.000 3.215 465 T HA 0.059 4.412 4.350 0.006 0.000 0.254 465 T C 0.829 175.478 174.700 -0.085 0.000 1.149 465 T CA -0.157 61.722 62.100 -0.370 0.000 1.042 465 T CB -0.547 67.960 68.868 -0.602 0.000 0.966 465 T HN 0.807 nan 8.240 nan 0.000 0.534 466 Q N 1.441 121.285 119.800 0.073 0.000 2.349 466 Q HA 0.188 4.531 4.340 0.006 0.000 0.287 466 Q C -1.304 174.724 176.000 0.047 0.000 1.044 466 Q CA 0.164 55.966 55.803 -0.003 0.000 0.918 466 Q CB 0.613 29.279 28.738 -0.121 0.000 1.242 466 Q HN 0.263 nan 8.270 nan 0.000 0.405 467 V N 4.728 124.657 119.914 0.025 0.000 2.483 467 V HA 0.338 4.461 4.120 0.006 0.000 0.297 467 V C -0.200 175.904 176.094 0.017 0.000 1.027 467 V CA -0.816 61.522 62.300 0.063 0.000 0.855 467 V CB 1.388 33.270 31.823 0.099 0.000 0.995 467 V HN 0.980 nan 8.190 nan 0.000 0.424 468 c N 0.000 118.616 118.600 0.027 0.000 2.653 468 c HA 0.000 4.573 4.570 0.006 0.000 0.325 468 c CA 0.000 56.340 56.329 0.018 0.000 1.963 468 c CB 0.000 42.555 42.510 0.075 0.000 2.134 468 c HN 0.000 nan 8.230 nan 0.000 0.568