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_I DATA FIRST_RESID 382 DATA SEQUENCE cQDDFNFNYV SDQEIEVYHV DKGWSAGWNY VcLNDYcLPG NKSNGAFRKT DATA SEQUENCE FNAVLGQDYK LTFKVEDRYG QGQQILDRNI TFTTQVcN 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 0.000 174.103 174.090 0.022 0.000 1.270 382 c CA 0.000 56.324 56.329 -0.008 0.000 1.963 382 c CB 0.000 42.505 42.510 -0.008 0.000 2.134 383 Q N 1.071 120.880 119.800 0.015 0.000 2.432 383 Q HA 0.002 4.345 4.340 0.004 0.000 0.205 383 Q C 0.393 176.413 176.000 0.034 0.000 0.945 383 Q CA 0.609 56.427 55.803 0.024 0.000 0.924 383 Q CB 0.174 28.922 28.738 0.016 0.000 1.016 383 Q HN 0.599 nan 8.270 nan 0.000 0.503 384 D N 0.901 121.316 120.400 0.025 0.000 2.458 384 D HA -0.076 4.567 4.640 0.004 0.000 0.243 384 D C 0.161 176.478 176.300 0.028 0.000 1.146 384 D CA 0.168 54.181 54.000 0.022 0.000 0.877 384 D CB 0.957 41.755 40.800 -0.003 0.000 1.176 384 D HN 0.059 nan 8.370 nan 0.000 0.461 385 D N 2.385 122.790 120.400 0.008 0.000 2.263 385 D HA -0.116 4.527 4.640 0.004 0.000 0.208 385 D C 0.305 176.429 176.300 -0.294 0.000 0.971 385 D CA 0.737 54.694 54.000 -0.071 0.000 0.867 385 D CB 0.060 40.821 40.800 -0.065 0.000 0.929 385 D HN 0.413 nan 8.370 nan 0.000 0.492 386 F N 0.814 120.497 119.950 -0.444 0.000 2.403 386 F HA 0.330 4.858 4.527 0.003 0.000 0.355 386 F C -0.115 175.476 175.800 -0.348 0.000 1.119 386 F CA -0.823 56.895 58.000 -0.469 0.000 1.007 386 F CB 0.889 39.761 39.000 -0.213 0.000 1.194 386 F HN -0.289 nan 8.300 nan 0.000 0.443 387 N N 4.433 122.872 118.700 -0.436 0.000 3.378 387 N HA 0.462 5.204 4.740 0.004 0.000 0.294 387 N C -1.836 173.284 175.510 -0.649 0.000 1.544 387 N CA -0.236 52.464 53.050 -0.583 0.000 0.872 387 N CB 2.056 40.224 38.487 -0.532 0.000 1.670 387 N HN 0.522 nan 8.380 nan 0.000 0.551 388 F N -0.907 118.812 119.950 -0.385 0.000 2.626 388 F HA 0.650 5.182 4.527 0.009 0.000 0.311 388 F C -1.208 174.717 175.800 0.208 0.000 1.088 388 F CA -0.808 57.143 58.000 -0.081 0.000 0.949 388 F CB 1.010 39.969 39.000 -0.067 0.000 1.322 388 F HN 0.303 nan 8.300 nan 0.000 0.461 389 N N 0.700 119.640 118.700 0.400 0.000 2.321 389 N HA 0.288 5.030 4.740 0.004 0.000 0.299 389 N C -1.908 173.918 175.510 0.527 0.000 1.048 389 N CA -0.865 52.392 53.050 0.346 0.000 0.836 389 N CB 1.771 40.422 38.487 0.273 0.000 1.269 389 N HN 0.765 nan 8.380 nan 0.000 0.486 390 Y N 2.153 122.715 120.300 0.436 0.000 2.544 390 Y HA 0.053 4.605 4.550 0.004 0.000 0.330 390 Y C 0.478 176.553 175.900 0.292 0.000 1.136 390 Y CA 0.237 58.631 58.100 0.489 0.000 1.417 390 Y CB 0.462 39.126 38.460 0.340 0.000 1.229 390 Y HN 0.357 nan 8.280 nan 0.000 0.532 391 V N 4.166 123.982 119.914 -0.163 0.000 2.806 391 V HA 0.101 4.223 4.120 0.004 0.000 0.239 391 V C 0.374 176.152 176.094 -0.526 0.000 1.113 391 V CA 1.110 63.278 62.300 -0.220 0.000 1.137 391 V CB 0.175 31.953 31.823 -0.074 0.000 0.865 391 V HN 0.826 nan 8.190 nan 0.000 0.482 392 S N -1.761 113.537 115.700 -0.670 0.000 2.672 392 S HA 0.291 4.763 4.470 0.004 0.000 0.271 392 S C -0.209 174.175 174.600 -0.360 0.000 1.171 392 S CA -0.315 57.529 58.200 -0.594 0.000 0.817 392 S CB 1.270 64.368 63.200 -0.170 0.000 1.150 392 S HN 0.070 nan 8.310 nan 0.000 0.478 393 D N 0.587 120.997 120.400 0.017 0.000 2.309 393 D HA 0.003 4.646 4.640 0.004 0.000 0.212 393 D C 0.991 177.398 176.300 0.179 0.000 0.968 393 D CA 1.386 55.486 54.000 0.166 0.000 0.882 393 D CB -0.138 40.744 40.800 0.136 0.000 0.918 393 D HN 0.531 nan 8.370 nan 0.000 0.503 394 Q N -0.350 119.531 119.800 0.135 0.000 2.194 394 Q HA 0.280 4.623 4.340 0.004 0.000 0.214 394 Q C -0.511 175.555 176.000 0.111 0.000 0.838 394 Q CA 0.054 55.943 55.803 0.143 0.000 0.972 394 Q CB 1.222 30.004 28.738 0.074 0.000 1.131 394 Q HN 0.157 nan 8.270 nan 0.000 0.498 395 E N 0.347 120.617 120.200 0.117 0.000 2.304 395 E HA 0.452 4.804 4.350 0.004 0.000 0.277 395 E C -1.450 175.117 176.600 -0.055 0.000 0.898 395 E CA -0.420 55.977 56.400 -0.005 0.000 0.764 395 E CB 2.581 32.263 29.700 -0.031 0.000 1.216 395 E HN 0.067 nan 8.360 nan 0.000 0.419 396 I N 1.887 122.312 120.570 -0.242 0.000 2.509 396 I HA 0.295 4.468 4.170 0.004 0.000 0.293 396 I C -0.960 175.150 176.117 -0.012 0.000 1.020 396 I CA -0.595 60.500 61.300 -0.341 0.000 1.088 396 I CB 1.460 38.847 38.000 -1.023 0.000 1.267 396 I HN 0.555 nan 8.210 nan 0.000 0.430 397 E N 6.887 127.164 120.200 0.128 0.000 2.109 397 E HA 0.427 4.780 4.350 0.004 0.000 0.278 397 E C -1.656 175.136 176.600 0.320 0.000 0.954 397 E CA -0.617 55.915 56.400 0.220 0.000 0.779 397 E CB 1.573 31.396 29.700 0.204 0.000 1.093 397 E HN 0.439 nan 8.360 nan 0.000 0.401 398 V N 5.829 125.956 119.914 0.355 0.000 2.472 398 V HA 0.410 4.533 4.120 0.004 0.000 0.290 398 V C -0.702 175.626 176.094 0.390 0.000 1.037 398 V CA -0.433 62.057 62.300 0.317 0.000 0.908 398 V CB 0.615 32.624 31.823 0.309 0.000 0.985 398 V HN 0.637 nan 8.190 nan 0.000 0.454 399 Y N 1.598 122.062 120.300 0.273 0.000 2.597 399 Y HA 0.742 5.295 4.550 0.005 0.000 0.340 399 Y C -0.967 175.046 175.900 0.188 0.000 1.097 399 Y CA -1.188 57.030 58.100 0.197 0.000 1.037 399 Y CB 1.652 40.185 38.460 0.123 0.000 1.305 399 Y HN 0.633 nan 8.280 nan 0.000 0.463 400 H N 1.643 120.785 119.070 0.119 0.000 2.782 400 H HA 0.518 5.076 4.556 0.004 0.000 0.347 400 H C -1.277 174.139 175.328 0.147 0.000 1.038 400 H CA -0.674 55.334 56.048 -0.065 0.000 1.255 400 H CB 2.314 31.568 29.762 -0.848 0.000 1.623 400 H HN 0.807 nan 8.280 nan 0.000 0.525 401 V N 3.955 124.046 119.914 0.296 0.000 2.763 401 V HA -0.123 3.999 4.120 0.004 0.000 0.306 401 V C 0.788 177.142 176.094 0.432 0.000 1.059 401 V CA 0.255 62.724 62.300 0.281 0.000 1.138 401 V CB 0.533 32.448 31.823 0.153 0.000 0.940 401 V HN 0.705 nan 8.190 nan 0.000 0.489 402 D N 4.301 124.860 120.400 0.265 0.000 2.339 402 D HA 0.108 4.751 4.640 0.004 0.000 0.256 402 D C 0.609 176.882 176.300 -0.045 0.000 1.214 402 D CA -0.152 54.032 54.000 0.306 0.000 0.877 402 D CB 0.904 41.765 40.800 0.101 0.000 1.111 402 D HN 0.356 nan 8.370 nan 0.000 0.478 403 K N 2.432 122.505 120.400 -0.545 0.000 2.372 403 K HA 0.263 4.585 4.320 0.004 0.000 0.200 403 K C 1.114 177.268 176.600 -0.743 0.000 1.022 403 K CA 0.275 56.124 56.287 -0.730 0.000 1.125 403 K CB 0.757 32.681 32.500 -0.960 0.000 0.855 403 K HN 0.674 nan 8.250 nan 0.000 0.524 404 G N 0.792 109.267 108.800 -0.543 0.000 2.168 404 G HA2 -0.153 3.809 3.960 0.004 0.000 0.197 404 G HA3 -0.153 3.809 3.960 0.004 0.000 0.197 404 G C -0.110 174.688 174.900 -0.169 0.000 0.997 404 G CA -0.593 44.356 45.100 -0.252 0.000 0.658 404 G HN 0.125 nan 8.290 nan 0.000 0.513 405 W N 1.346 122.637 121.300 -0.016 0.000 2.187 405 W HA 0.301 4.966 4.660 0.008 0.000 0.348 405 W C 1.804 178.207 176.519 -0.194 0.000 1.282 405 W CA 0.350 57.613 57.345 -0.136 0.000 1.271 405 W CB -0.090 29.245 29.460 -0.209 0.000 1.170 405 W HN 0.452 nan 8.180 nan 0.000 0.583 406 S N 1.645 117.242 115.700 -0.172 0.000 2.370 406 S HA -0.111 4.362 4.470 0.004 0.000 0.226 406 S C 1.413 175.879 174.600 -0.224 0.000 1.033 406 S CA 1.090 59.011 58.200 -0.466 0.000 1.011 406 S CB -0.622 61.784 63.200 -1.322 0.000 0.852 406 S HN 1.264 nan 8.310 nan 0.000 0.457 407 A N 0.603 123.263 122.820 -0.266 0.000 2.687 407 A HA -0.069 4.253 4.320 0.004 0.000 0.299 407 A C 1.466 178.918 177.584 -0.221 0.000 1.497 407 A CA 1.097 52.963 52.037 -0.286 0.000 0.751 407 A CB -2.386 16.625 19.000 0.018 0.000 1.048 407 A HN 1.223 nan 8.150 nan 0.000 0.464 408 G N -0.451 108.176 108.800 -0.289 0.000 2.450 408 G HA2 0.109 4.072 3.960 0.004 0.000 0.220 408 G HA3 0.109 4.072 3.960 0.004 0.000 0.220 408 G C 0.678 175.566 174.900 -0.021 0.000 1.130 408 G CA 1.243 46.281 45.100 -0.104 0.000 0.760 408 G HN 1.574 nan 8.290 nan 0.000 0.557 409 W N -0.335 120.887 121.300 -0.130 0.000 3.062 409 W HA 0.625 5.289 4.660 0.007 0.000 0.336 409 W C -1.132 175.185 176.519 -0.337 0.000 1.224 409 W CA -1.106 56.115 57.345 -0.207 0.000 1.159 409 W CB 0.647 30.011 29.460 -0.160 0.000 1.454 409 W HN 0.179 nan 8.180 nan 0.000 0.569 410 N N 0.039 118.667 118.700 -0.120 0.000 2.504 410 N HA 0.556 5.299 4.740 0.004 0.000 0.268 410 N C -2.605 172.659 175.510 -0.411 0.000 1.184 410 N CA -0.636 52.200 53.050 -0.357 0.000 0.875 410 N CB 2.222 40.356 38.487 -0.588 0.000 1.630 410 N HN 0.384 nan 8.380 nan 0.000 0.486 411 Y N 0.330 120.586 120.300 -0.073 0.000 2.442 411 Y HA 0.604 5.159 4.550 0.008 0.000 0.344 411 Y C -0.663 175.301 175.900 0.107 0.000 0.976 411 Y CA -1.016 57.104 58.100 0.035 0.000 1.040 411 Y CB 2.271 40.733 38.460 0.004 0.000 1.228 411 Y HN 0.382 nan 8.280 nan 0.000 0.451 412 V N 2.982 123.143 119.914 0.412 0.000 2.435 412 V HA 0.556 4.679 4.120 0.004 0.000 0.290 412 V C -0.537 175.862 176.094 0.509 0.000 1.030 412 V CA -0.701 61.905 62.300 0.510 0.000 0.881 412 V CB 1.119 33.267 31.823 0.542 0.000 0.983 412 V HN 0.920 nan 8.190 nan 0.000 0.445 413 c N 5.236 124.033 118.600 0.328 0.000 2.712 413 c HA 0.763 5.336 4.570 0.004 0.000 0.308 413 c C -0.538 173.422 174.090 -0.216 0.000 1.201 413 c CA -0.895 55.499 56.329 0.109 0.000 1.554 413 c CB 1.400 43.967 42.510 0.095 0.000 2.117 413 c HN 0.745 nan 8.230 nan 0.000 0.480 414 L N 3.194 124.124 121.223 -0.487 0.000 2.372 414 L HA 0.533 4.876 4.340 0.004 0.000 0.274 414 L C -0.029 176.758 176.870 -0.138 0.000 0.988 414 L CA 0.422 54.954 54.840 -0.513 0.000 0.833 414 L CB 0.514 41.934 42.059 -1.064 0.000 1.236 414 L HN 0.724 nan 8.230 nan 0.000 0.410 415 N N 3.682 122.370 118.700 -0.020 0.000 2.721 415 N HA -0.242 4.500 4.740 0.004 0.000 0.249 415 N C -0.271 175.269 175.510 0.050 0.000 1.072 415 N CA 1.326 54.400 53.050 0.040 0.000 0.710 415 N CB -0.958 37.577 38.487 0.080 0.000 0.993 415 N HN 0.880 nan 8.380 nan 0.000 0.547 416 D N -4.182 116.241 120.400 0.037 0.000 3.077 416 D HA -0.289 4.353 4.640 0.004 0.000 0.212 416 D C -0.180 176.163 176.300 0.071 0.000 1.125 416 D CA 0.816 54.837 54.000 0.035 0.000 0.970 416 D CB -1.585 39.225 40.800 0.017 0.000 1.110 416 D HN 0.654 nan 8.370 nan 0.000 0.419 417 Y N 1.670 121.964 120.300 -0.009 0.000 2.425 417 Y HA 0.380 4.927 4.550 -0.005 0.000 0.347 417 Y C -0.100 175.883 175.900 0.138 0.000 0.976 417 Y CA -0.406 57.726 58.100 0.053 0.000 1.190 417 Y CB 0.606 39.110 38.460 0.073 0.000 1.136 417 Y HN 0.051 nan 8.280 nan 0.000 0.517 418 c N 7.352 125.793 118.600 -0.264 0.000 2.411 418 c HA 0.754 5.327 4.570 0.004 0.000 0.330 418 c C -0.494 173.585 174.090 -0.018 0.000 1.224 418 c CA -1.097 55.216 56.329 -0.026 0.000 1.770 418 c CB 0.293 42.739 42.510 -0.106 0.000 2.297 418 c HN 0.837 nan 8.230 nan 0.000 0.507 419 L N 2.765 124.137 121.223 0.249 0.000 2.393 419 L HA 0.494 4.837 4.340 0.004 0.000 0.260 419 L C -2.647 174.359 176.870 0.227 0.000 1.002 419 L CA -1.918 53.043 54.840 0.202 0.000 0.818 419 L CB 2.168 44.264 42.059 0.062 0.000 1.369 419 L HN 0.300 nan 8.230 nan 0.000 0.412 420 P HA 0.068 nan 4.420 nan 0.000 0.267 420 P C -0.137 177.179 177.300 0.027 0.000 1.209 420 P CA -0.068 62.943 63.100 -0.148 0.000 0.763 420 P CB 0.580 32.188 31.700 -0.152 0.000 0.816 421 G N 3.028 111.893 108.800 0.109 0.000 2.442 421 G HA2 0.089 4.051 3.960 0.004 0.000 0.249 421 G HA3 0.089 4.051 3.960 0.004 0.000 0.249 421 G C -0.341 174.704 174.900 0.241 0.000 1.263 421 G CA -0.517 44.737 45.100 0.256 0.000 0.846 421 G HN 0.483 nan 8.290 nan 0.000 0.555 422 N N 0.671 119.476 118.700 0.174 0.000 2.434 422 N HA 0.208 4.951 4.740 0.004 0.000 0.272 422 N C -0.017 175.522 175.510 0.048 0.000 1.040 422 N CA -0.397 52.712 53.050 0.098 0.000 0.956 422 N CB 1.638 40.151 38.487 0.043 0.000 1.108 422 N HN 0.409 nan 8.380 nan 0.000 0.481 423 K N 2.124 122.490 120.400 -0.056 0.000 2.284 423 K HA 0.195 4.518 4.320 0.004 0.000 0.287 423 K C -0.981 175.508 176.600 -0.186 0.000 1.081 423 K CA -0.239 55.859 56.287 -0.315 0.000 0.910 423 K CB 0.194 32.391 32.500 -0.505 0.000 1.088 423 K HN 0.678 nan 8.250 nan 0.000 0.478 424 S N 3.222 118.822 115.700 -0.166 0.000 2.536 424 S HA 0.271 4.744 4.470 0.004 0.000 0.271 424 S C -0.631 173.898 174.600 -0.118 0.000 1.134 424 S CA -0.979 57.153 58.200 -0.113 0.000 0.897 424 S CB 1.145 64.302 63.200 -0.071 0.000 1.094 424 S HN 0.738 nan 8.310 nan 0.000 0.473 425 N N 1.065 119.704 118.700 -0.101 0.000 2.727 425 N HA -0.163 4.580 4.740 0.004 0.000 0.249 425 N C 0.973 176.417 175.510 -0.110 0.000 1.048 425 N CA 2.001 54.992 53.050 -0.097 0.000 0.714 425 N CB -1.525 36.906 38.487 -0.094 0.000 0.959 425 N HN 2.056 nan 8.380 nan 0.000 0.544 426 G N -2.962 105.766 108.800 -0.119 0.000 2.141 426 G HA2 0.101 4.064 3.960 0.004 0.000 0.242 426 G HA3 0.101 4.064 3.960 0.004 0.000 0.242 426 G C 0.079 174.920 174.900 -0.098 0.000 0.982 426 G CA 0.566 45.603 45.100 -0.105 0.000 0.662 426 G HN 1.391 nan 8.290 nan 0.000 0.527 427 A N -0.950 121.787 122.820 -0.139 0.000 2.572 427 A HA 0.806 5.128 4.320 0.004 0.000 0.295 427 A C -0.743 176.765 177.584 -0.126 0.000 1.072 427 A CA -0.792 51.217 52.037 -0.047 0.000 0.691 427 A CB 0.970 19.963 19.000 -0.010 0.000 1.291 427 A HN 0.730 nan 8.150 nan 0.000 0.404 428 F N 1.233 121.221 119.950 0.064 0.000 2.420 428 F HA 0.622 5.152 4.527 0.005 0.000 0.352 428 F C 1.057 176.921 175.800 0.107 0.000 1.108 428 F CA 0.610 58.653 58.000 0.072 0.000 1.162 428 F CB 1.225 40.254 39.000 0.049 0.000 1.118 428 F HN 0.517 nan 8.300 nan 0.000 0.510 429 R N 2.179 122.845 120.500 0.277 0.000 2.698 429 R HA 0.710 5.052 4.340 0.004 0.000 0.275 429 R C -1.416 174.999 176.300 0.193 0.000 1.001 429 R CA -1.419 54.828 56.100 0.246 0.000 0.896 429 R CB 2.461 32.848 30.300 0.146 0.000 1.218 429 R HN 0.359 nan 8.270 nan 0.000 0.462 430 K N 0.437 120.953 120.400 0.193 0.000 2.562 430 K HA 0.383 4.706 4.320 0.004 0.000 0.267 430 K C -1.591 174.972 176.600 -0.062 0.000 0.938 430 K CA -0.361 55.931 56.287 0.009 0.000 0.840 430 K CB 2.337 34.815 32.500 -0.036 0.000 1.390 430 K HN 0.559 nan 8.250 nan 0.000 0.428 431 T N 3.307 117.719 114.554 -0.236 0.000 2.867 431 T HA 0.698 5.050 4.350 0.004 0.000 0.282 431 T C -0.887 173.552 174.700 -0.436 0.000 1.000 431 T CA -0.241 61.757 62.100 -0.170 0.000 1.042 431 T CB 0.200 69.025 68.868 -0.072 0.000 0.973 431 T HN 0.310 nan 8.240 nan 0.000 0.465 432 F N 1.023 120.939 119.950 -0.056 0.000 2.603 432 F HA 0.426 4.954 4.527 0.003 0.000 0.317 432 F C 0.481 176.193 175.800 -0.147 0.000 1.066 432 F CA -1.387 56.564 58.000 -0.082 0.000 0.941 432 F CB 1.312 40.241 39.000 -0.118 0.000 1.291 432 F HN 0.324 nan 8.300 nan 0.000 0.472 433 N N 1.389 120.124 118.700 0.058 0.000 2.492 433 N HA 0.574 5.316 4.740 0.004 0.000 0.262 433 N C -0.516 174.949 175.510 -0.074 0.000 1.202 433 N CA 0.173 53.217 53.050 -0.009 0.000 0.926 433 N CB 1.249 39.726 38.487 -0.016 0.000 1.078 433 N HN 0.796 nan 8.380 nan 0.000 0.454 434 A N 1.053 123.837 122.820 -0.059 0.000 2.557 434 A HA 0.659 4.982 4.320 0.004 0.000 0.292 434 A C -1.411 176.323 177.584 0.251 0.000 1.139 434 A CA -0.605 51.387 52.037 -0.074 0.000 0.665 434 A CB 1.086 19.687 19.000 -0.665 0.000 1.285 434 A HN 0.281 nan 8.150 nan 0.000 0.433 435 V N 1.248 121.438 119.914 0.460 0.000 2.483 435 V HA 0.356 4.479 4.120 0.004 0.000 0.297 435 V C -0.069 176.290 176.094 0.442 0.000 1.027 435 V CA -0.418 62.112 62.300 0.382 0.000 0.855 435 V CB 1.378 33.348 31.823 0.245 0.000 0.995 435 V HN 0.774 nan 8.190 nan 0.000 0.424 436 L N 4.265 125.576 121.223 0.148 0.000 2.525 436 L HA 0.315 4.657 4.340 0.004 0.000 0.278 436 L C 1.478 178.337 176.870 -0.020 0.000 1.218 436 L CA 1.700 56.420 54.840 -0.200 0.000 0.878 436 L CB 0.510 42.414 42.059 -0.258 0.000 1.127 436 L HN 1.056 nan 8.230 nan 0.000 0.492 437 G N 1.737 110.528 108.800 -0.015 0.000 2.217 437 G HA2 -0.200 3.763 3.960 0.004 0.000 0.246 437 G HA3 -0.200 3.763 3.960 0.004 0.000 0.246 437 G C 0.302 175.224 174.900 0.038 0.000 0.990 437 G CA -0.392 44.716 45.100 0.013 0.000 0.627 437 G HN 0.517 nan 8.290 nan 0.000 0.522 438 Q N 0.912 120.771 119.800 0.097 0.000 2.256 438 Q HA 0.492 4.835 4.340 0.004 0.000 0.232 438 Q C -0.614 175.287 176.000 -0.165 0.000 0.965 438 Q CA -0.192 55.569 55.803 -0.071 0.000 0.908 438 Q CB 0.911 29.552 28.738 -0.162 0.000 1.209 438 Q HN 0.397 nan 8.270 nan 0.000 0.489 439 D N 0.706 120.884 120.400 -0.369 0.000 2.168 439 D HA 0.425 5.067 4.640 0.004 0.000 0.246 439 D C -0.761 175.174 176.300 -0.609 0.000 1.050 439 D CA -0.028 53.789 54.000 -0.304 0.000 0.857 439 D CB 0.777 41.467 40.800 -0.184 0.000 1.169 439 D HN 0.268 nan 8.370 nan 0.000 0.453 440 Y N -0.090 120.143 120.300 -0.112 0.000 2.512 440 Y HA 0.257 4.807 4.550 -0.000 0.000 0.348 440 Y C 0.436 176.254 175.900 -0.137 0.000 0.990 440 Y CA -1.072 56.943 58.100 -0.142 0.000 1.033 440 Y CB 2.152 40.479 38.460 -0.221 0.000 1.259 440 Y HN 0.019 nan 8.280 nan 0.000 0.461 441 K N 3.746 124.173 120.400 0.045 0.000 2.248 441 K HA 0.481 4.803 4.320 0.004 0.000 0.281 441 K C -1.412 175.183 176.600 -0.010 0.000 1.054 441 K CA -0.225 56.066 56.287 0.006 0.000 0.903 441 K CB 0.357 32.863 32.500 0.010 0.000 1.077 441 K HN 0.685 nan 8.250 nan 0.000 0.474 442 L N 3.529 124.724 121.223 -0.046 0.000 2.307 442 L HA 0.398 4.740 4.340 0.004 0.000 0.282 442 L C -0.121 176.885 176.870 0.226 0.000 1.051 442 L CA -0.660 54.171 54.840 -0.015 0.000 0.804 442 L CB 1.775 43.695 42.059 -0.231 0.000 1.197 442 L HN 0.668 nan 8.230 nan 0.000 0.431 443 T N 2.084 116.838 114.554 0.334 0.000 2.886 443 T HA 0.488 4.841 4.350 0.004 0.000 0.292 443 T C -1.211 173.736 174.700 0.410 0.000 1.012 443 T CA -0.403 61.927 62.100 0.383 0.000 0.982 443 T CB 1.887 70.860 68.868 0.176 0.000 1.018 443 T HN 0.241 nan 8.240 nan 0.000 0.451 444 F N 3.229 123.196 119.950 0.028 0.000 2.477 444 F HA 0.594 5.123 4.527 0.003 0.000 0.335 444 F C -0.608 175.051 175.800 -0.236 0.000 1.130 444 F CA -1.123 56.764 58.000 -0.189 0.000 0.948 444 F CB 1.087 39.778 39.000 -0.515 0.000 1.154 444 F HN 0.333 nan 8.300 nan 0.000 0.439 445 K N 5.636 125.614 120.400 -0.704 0.000 2.292 445 K HA 0.728 5.051 4.320 0.004 0.000 0.257 445 K C -1.629 174.386 176.600 -0.975 0.000 0.940 445 K CA -1.064 54.902 56.287 -0.534 0.000 0.811 445 K CB 2.826 35.325 32.500 -0.002 0.000 1.120 445 K HN 0.441 nan 8.250 nan 0.000 0.428 446 V N 1.906 121.144 119.914 -1.127 0.000 2.808 446 V HA 0.181 4.304 4.120 0.004 0.000 0.308 446 V C -0.931 174.260 176.094 -1.505 0.000 1.099 446 V CA -0.735 60.651 62.300 -1.523 0.000 0.920 446 V CB 1.973 32.641 31.823 -1.925 0.000 1.014 446 V HN 0.797 nan 8.190 nan 0.000 0.425 447 E N 3.659 122.664 120.200 -1.990 0.000 2.392 447 E HA 0.224 4.576 4.350 0.004 0.000 0.264 447 E C -1.249 174.890 176.600 -0.769 0.000 1.024 447 E CA 0.363 55.850 56.400 -1.521 0.000 0.903 447 E CB 1.346 29.989 29.700 -1.761 0.000 0.963 447 E HN 0.787 nan 8.360 nan 0.000 0.432 448 D N 1.745 121.868 120.400 -0.462 0.000 2.661 448 D HA 0.308 4.951 4.640 0.004 0.000 0.228 448 D C -0.740 175.438 176.300 -0.203 0.000 1.183 448 D CA -0.338 53.506 54.000 -0.260 0.000 0.844 448 D CB 0.781 41.492 40.800 -0.149 0.000 1.555 448 D HN 0.525 nan 8.370 nan 0.000 0.453 449 R N 1.795 122.179 120.500 -0.193 0.000 3.651 449 R HA -0.234 4.108 4.340 0.004 0.000 0.292 449 R C -0.431 175.887 176.300 0.030 0.000 1.161 449 R CA 0.609 56.680 56.100 -0.048 0.000 0.787 449 R CB -2.403 27.910 30.300 0.022 0.000 1.249 449 R HN 0.657 nan 8.270 nan 0.000 0.476 450 Y N -1.605 118.687 120.300 -0.013 0.000 3.168 450 Y HA -0.294 4.259 4.550 0.005 0.000 0.207 450 Y C 1.459 177.363 175.900 0.007 0.000 1.280 450 Y CA 1.594 59.691 58.100 -0.004 0.000 1.235 450 Y CB -1.797 36.666 38.460 0.006 0.000 1.370 450 Y HN 0.703 nan 8.280 nan 0.000 0.537 451 G N -1.678 107.156 108.800 0.056 0.000 2.218 451 G HA2 -0.252 3.711 3.960 0.004 0.000 0.216 451 G HA3 -0.252 3.711 3.960 0.004 0.000 0.216 451 G C 0.671 175.609 174.900 0.063 0.000 0.994 451 G CA 0.230 45.376 45.100 0.076 0.000 0.637 451 G HN 0.340 nan 8.290 nan 0.000 0.505 452 Q N 0.406 120.234 119.800 0.048 0.000 2.282 452 Q HA 0.446 4.789 4.340 0.004 0.000 0.206 452 Q C 1.113 177.127 176.000 0.023 0.000 0.878 452 Q CA 1.035 56.863 55.803 0.042 0.000 0.944 452 Q CB 1.364 30.133 28.738 0.052 0.000 1.100 452 Q HN 1.054 nan 8.270 nan 0.000 0.509 453 G N 0.530 109.329 108.800 -0.001 0.000 2.554 453 G HA2 0.539 4.502 3.960 0.004 0.000 0.306 453 G HA3 0.539 4.502 3.960 0.004 0.000 0.306 453 G C -1.707 173.160 174.900 -0.055 0.000 1.320 453 G CA -0.582 44.510 45.100 -0.015 0.000 0.800 453 G HN 0.077 nan 8.290 nan 0.000 0.481 454 Q N -1.541 118.215 119.800 -0.074 0.000 2.702 454 Q HA 0.641 4.984 4.340 0.004 0.000 0.289 454 Q C -1.895 174.010 176.000 -0.159 0.000 0.923 454 Q CA -0.968 54.742 55.803 -0.154 0.000 0.787 454 Q CB 1.586 30.316 28.738 -0.013 0.000 1.476 454 Q HN 0.487 nan 8.270 nan 0.000 0.402 455 Q N 1.000 120.628 119.800 -0.288 0.000 2.359 455 Q HA 0.650 4.993 4.340 0.004 0.000 0.274 455 Q C -1.179 174.645 176.000 -0.293 0.000 1.074 455 Q CA -0.680 54.981 55.803 -0.236 0.000 0.810 455 Q CB 2.842 31.432 28.738 -0.246 0.000 1.342 455 Q HN 0.579 nan 8.270 nan 0.000 0.427 456 I N 3.109 123.584 120.570 -0.158 0.000 2.466 456 I HA 0.419 4.592 4.170 0.004 0.000 0.289 456 I C -1.209 174.878 176.117 -0.049 0.000 1.026 456 I CA -0.837 60.387 61.300 -0.128 0.000 1.078 456 I CB 1.470 39.434 38.000 -0.060 0.000 1.249 456 I HN 0.341 nan 8.210 nan 0.000 0.429 457 L N 5.935 127.140 121.223 -0.031 0.000 2.356 457 L HA 0.550 4.893 4.340 0.004 0.000 0.277 457 L C -0.880 176.169 176.870 0.299 0.000 0.996 457 L CA -0.370 54.528 54.840 0.097 0.000 0.822 457 L CB 1.729 43.779 42.059 -0.015 0.000 1.256 457 L HN 0.420 nan 8.230 nan 0.000 0.413 458 D N 2.555 123.164 120.400 0.348 0.000 2.457 458 D HA 0.677 5.319 4.640 0.004 0.000 0.240 458 D C -0.733 175.740 176.300 0.289 0.000 1.041 458 D CA -0.541 53.663 54.000 0.340 0.000 0.861 458 D CB 2.693 43.590 40.800 0.161 0.000 1.394 458 D HN 0.508 nan 8.370 nan 0.000 0.473 459 R N 0.075 120.624 120.500 0.082 0.000 2.604 459 R HA 0.488 4.830 4.340 0.004 0.000 0.270 459 R C -1.432 174.799 176.300 -0.116 0.000 1.052 459 R CA -0.873 55.179 56.100 -0.080 0.000 0.902 459 R CB 1.055 31.209 30.300 -0.243 0.000 1.233 459 R HN 0.013 nan 8.270 nan 0.000 0.455 460 N N 2.395 121.059 118.700 -0.059 0.000 2.479 460 N HA 0.444 5.187 4.740 0.004 0.000 0.285 460 N C -0.477 175.007 175.510 -0.043 0.000 1.075 460 N CA -0.457 52.565 53.050 -0.047 0.000 0.967 460 N CB 1.380 39.852 38.487 -0.025 0.000 1.137 460 N HN 0.603 nan 8.380 nan 0.000 0.472 461 I N -2.598 117.948 120.570 -0.040 0.000 3.074 461 I HA 0.580 4.752 4.170 0.004 0.000 0.310 461 I C -0.237 175.877 176.117 -0.005 0.000 1.153 461 I CA -0.661 60.634 61.300 -0.009 0.000 0.993 461 I CB 1.890 39.865 38.000 -0.042 0.000 1.237 461 I HN 0.102 nan 8.210 nan 0.000 0.443 462 T N 3.613 118.191 114.554 0.039 0.000 2.795 462 T HA 0.404 4.756 4.350 0.004 0.000 0.282 462 T C -0.703 174.047 174.700 0.083 0.000 0.980 462 T CA 0.022 62.158 62.100 0.060 0.000 1.012 462 T CB 0.511 69.416 68.868 0.061 0.000 0.936 462 T HN 0.454 nan 8.240 nan 0.000 0.457 463 F N 5.424 125.332 119.950 -0.070 0.000 2.466 463 F HA 0.390 4.920 4.527 0.004 0.000 0.363 463 F C 0.775 176.618 175.800 0.071 0.000 1.109 463 F CA -0.997 56.904 58.000 -0.166 0.000 1.161 463 F CB -0.582 38.400 39.000 -0.030 0.000 1.117 463 F HN 0.609 nan 8.300 nan 0.000 0.539 464 T N 0.710 115.452 114.554 0.312 0.000 2.905 464 T HA 0.348 4.701 4.350 0.004 0.000 0.283 464 T C 0.884 175.651 174.700 0.112 0.000 1.031 464 T CA -0.027 62.147 62.100 0.123 0.000 1.002 464 T CB 1.260 70.258 68.868 0.217 0.000 1.200 464 T HN 0.504 nan 8.240 nan 0.000 0.560 465 T N -1.497 112.973 114.554 -0.140 0.000 3.252 465 T HA 0.108 4.461 4.350 0.004 0.000 0.250 465 T C 0.747 175.363 174.700 -0.141 0.000 1.123 465 T CA -0.426 61.402 62.100 -0.453 0.000 1.006 465 T CB -0.873 67.569 68.868 -0.710 0.000 0.992 465 T HN 0.844 nan 8.240 nan 0.000 0.547 466 Q N 0.699 120.534 119.800 0.058 0.000 2.395 466 Q HA 0.400 4.743 4.340 0.004 0.000 0.271 466 Q C -1.031 175.007 176.000 0.063 0.000 1.026 466 Q CA -0.506 55.299 55.803 0.003 0.000 0.900 466 Q CB 0.738 29.413 28.738 -0.106 0.000 1.266 466 Q HN 0.176 nan 8.270 nan 0.000 0.430 467 V N 3.275 123.211 119.914 0.036 0.000 2.482 467 V HA 0.171 4.293 4.120 0.004 0.000 0.295 467 V C -0.198 175.908 176.094 0.020 0.000 1.026 467 V CA -0.688 61.656 62.300 0.073 0.000 0.856 467 V CB 1.428 33.316 31.823 0.108 0.000 1.001 467 V HN 1.127 nan 8.190 nan 0.000 0.424 468 c N 3.494 122.111 118.600 0.028 0.000 2.735 468 c HA 0.354 4.927 4.570 0.004 0.000 0.444 468 c C 0.856 174.948 174.090 0.002 0.000 1.331 468 c CA 0.136 56.480 56.329 0.025 0.000 2.225 468 c CB 0.079 42.623 42.510 0.058 0.000 2.917 468 c HN 0.888 nan 8.230 nan 0.000 0.567 469 N N 0.000 118.666 118.700 -0.056 0.000 1.763 469 N HA 0.000 4.743 4.740 0.004 0.000 0.220 469 N CA 0.000 52.916 53.050 -0.224 0.000 0.885 469 N CB 0.000 38.156 38.487 -0.553 0.000 1.341 469 N HN 0.000 nan 8.380 nan 0.000 0.667