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_H 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 0.000 174.106 174.090 0.027 0.000 1.270 382 c CA 0.000 56.330 56.329 0.002 0.000 1.963 382 c CB 0.000 42.509 42.510 -0.001 0.000 2.134 383 Q N 0.964 120.774 119.800 0.017 0.000 2.389 383 Q HA 0.017 4.355 4.340 -0.004 0.000 0.204 383 Q C 0.481 176.501 176.000 0.034 0.000 0.944 383 Q CA 0.584 56.401 55.803 0.024 0.000 0.908 383 Q CB 0.218 28.965 28.738 0.015 0.000 1.002 383 Q HN 0.577 nan 8.270 nan 0.000 0.493 384 D N 1.106 121.521 120.400 0.026 0.000 2.450 384 D HA -0.080 4.558 4.640 -0.004 0.000 0.247 384 D C 0.129 176.447 176.300 0.029 0.000 1.162 384 D CA 0.199 54.212 54.000 0.022 0.000 0.879 384 D CB 0.903 41.699 40.800 -0.006 0.000 1.163 384 D HN 0.050 nan 8.370 nan 0.000 0.472 385 D N 2.564 122.968 120.400 0.008 0.000 2.263 385 D HA -0.120 4.518 4.640 -0.004 0.000 0.208 385 D C 0.290 176.413 176.300 -0.296 0.000 0.971 385 D CA 0.748 54.703 54.000 -0.075 0.000 0.867 385 D CB 0.034 40.798 40.800 -0.060 0.000 0.929 385 D HN 0.425 nan 8.370 nan 0.000 0.492 386 F N 0.732 120.422 119.950 -0.433 0.000 2.445 386 F HA 0.333 4.857 4.527 -0.004 0.000 0.348 386 F C -0.171 175.420 175.800 -0.348 0.000 1.125 386 F CA -0.844 56.879 58.000 -0.462 0.000 0.983 386 F CB 0.958 39.830 39.000 -0.212 0.000 1.198 386 F HN -0.290 nan 8.300 nan 0.000 0.436 387 N N 4.419 122.843 118.700 -0.459 0.000 3.378 387 N HA 0.464 5.202 4.740 -0.004 0.000 0.294 387 N C -1.866 173.251 175.510 -0.655 0.000 1.544 387 N CA -0.253 52.433 53.050 -0.607 0.000 0.872 387 N CB 2.071 40.227 38.487 -0.552 0.000 1.670 387 N HN 0.521 nan 8.380 nan 0.000 0.551 388 F N -0.704 119.006 119.950 -0.400 0.000 2.613 388 F HA 0.665 5.190 4.527 -0.004 0.000 0.310 388 F C -1.108 174.791 175.800 0.165 0.000 1.085 388 F CA -0.849 57.086 58.000 -0.109 0.000 0.945 388 F CB 1.209 40.167 39.000 -0.071 0.000 1.298 388 F HN 0.099 nan 8.300 nan 0.000 0.455 389 N N 1.492 120.420 118.700 0.381 0.000 2.321 389 N HA 0.182 4.919 4.740 -0.004 0.000 0.299 389 N C -1.708 174.110 175.510 0.513 0.000 1.048 389 N CA -0.560 52.693 53.050 0.339 0.000 0.836 389 N CB 1.989 40.642 38.487 0.276 0.000 1.269 389 N HN 0.883 nan 8.380 nan 0.000 0.486 390 Y N 1.721 122.286 120.300 0.442 0.000 2.620 390 Y HA 0.001 4.549 4.550 -0.004 0.000 0.330 390 Y C 0.771 176.845 175.900 0.290 0.000 1.186 390 Y CA 0.454 58.850 58.100 0.493 0.000 1.467 390 Y CB 0.537 39.218 38.460 0.369 0.000 1.262 390 Y HN 0.306 nan 8.280 nan 0.000 0.550 391 V N 3.940 123.716 119.914 -0.230 0.000 2.743 391 V HA 0.121 4.238 4.120 -0.004 0.000 0.237 391 V C 0.333 176.090 176.094 -0.562 0.000 1.113 391 V CA 1.085 63.232 62.300 -0.255 0.000 1.141 391 V CB 0.191 31.952 31.823 -0.104 0.000 0.873 391 V HN 0.834 nan 8.190 nan 0.000 0.486 392 S N -1.682 113.579 115.700 -0.731 0.000 2.688 392 S HA 0.312 4.780 4.470 -0.004 0.000 0.275 392 S C -0.146 174.245 174.600 -0.348 0.000 1.175 392 S CA -0.286 57.573 58.200 -0.569 0.000 0.818 392 S CB 1.312 64.419 63.200 -0.154 0.000 1.157 392 S HN 0.068 nan 8.310 nan 0.000 0.482 393 D N 0.641 121.077 120.400 0.060 0.000 2.265 393 D HA -0.001 4.637 4.640 -0.004 0.000 0.208 393 D C 1.065 177.487 176.300 0.203 0.000 0.977 393 D CA 1.535 55.656 54.000 0.202 0.000 0.871 393 D CB -0.145 40.749 40.800 0.158 0.000 0.925 393 D HN 0.554 nan 8.370 nan 0.000 0.485 394 Q N -0.469 119.412 119.800 0.135 0.000 2.159 394 Q HA 0.307 4.645 4.340 -0.004 0.000 0.217 394 Q C -0.528 175.519 176.000 0.079 0.000 0.818 394 Q CA 0.019 55.901 55.803 0.131 0.000 1.008 394 Q CB 1.171 29.952 28.738 0.071 0.000 1.148 394 Q HN 0.158 nan 8.270 nan 0.000 0.491 395 E N 0.396 120.631 120.200 0.059 0.000 2.308 395 E HA 0.523 4.871 4.350 -0.004 0.000 0.275 395 E C -1.415 175.089 176.600 -0.161 0.000 0.890 395 E CA -0.533 55.829 56.400 -0.064 0.000 0.754 395 E CB 2.736 32.395 29.700 -0.068 0.000 1.207 395 E HN 0.061 nan 8.360 nan 0.000 0.426 396 I N 1.666 122.043 120.570 -0.323 0.000 2.545 396 I HA 0.290 4.458 4.170 -0.004 0.000 0.292 396 I C -1.036 175.053 176.117 -0.046 0.000 1.040 396 I CA -0.611 60.443 61.300 -0.411 0.000 1.068 396 I CB 1.515 38.892 38.000 -1.038 0.000 1.251 396 I HN 0.569 nan 8.210 nan 0.000 0.424 397 E N 6.752 127.011 120.200 0.099 0.000 2.146 397 E HA 0.430 4.778 4.350 -0.004 0.000 0.282 397 E C -1.646 175.134 176.600 0.301 0.000 0.989 397 E CA -0.620 55.905 56.400 0.208 0.000 0.799 397 E CB 1.582 31.406 29.700 0.206 0.000 1.088 397 E HN 0.443 nan 8.360 nan 0.000 0.397 398 V N 5.974 126.095 119.914 0.346 0.000 2.472 398 V HA 0.375 4.493 4.120 -0.004 0.000 0.290 398 V C -0.710 175.614 176.094 0.383 0.000 1.037 398 V CA -0.458 62.026 62.300 0.306 0.000 0.908 398 V CB 0.495 32.492 31.823 0.291 0.000 0.985 398 V HN 0.629 nan 8.190 nan 0.000 0.454 399 Y N 1.956 122.413 120.300 0.261 0.000 2.588 399 Y HA 0.754 5.302 4.550 -0.003 0.000 0.343 399 Y C -0.948 175.063 175.900 0.185 0.000 1.065 399 Y CA -1.229 56.985 58.100 0.189 0.000 1.038 399 Y CB 1.687 40.218 38.460 0.119 0.000 1.297 399 Y HN 0.635 nan 8.280 nan 0.000 0.467 400 H N 1.846 120.998 119.070 0.138 0.000 2.689 400 H HA 0.507 5.061 4.556 -0.003 0.000 0.346 400 H C -1.248 174.174 175.328 0.157 0.000 1.037 400 H CA -0.680 55.346 56.048 -0.036 0.000 1.234 400 H CB 2.280 31.576 29.762 -0.778 0.000 1.572 400 H HN 0.811 nan 8.280 nan 0.000 0.524 401 V N 3.957 124.065 119.914 0.324 0.000 2.788 401 V HA -0.141 3.977 4.120 -0.004 0.000 0.307 401 V C 0.822 177.179 176.094 0.438 0.000 1.069 401 V CA 0.307 62.776 62.300 0.281 0.000 1.173 401 V CB 0.370 32.284 31.823 0.151 0.000 0.925 401 V HN 0.708 nan 8.190 nan 0.000 0.492 402 D N 4.430 124.993 120.400 0.271 0.000 2.346 402 D HA 0.073 4.711 4.640 -0.004 0.000 0.260 402 D C 0.731 177.014 176.300 -0.028 0.000 1.252 402 D CA -0.070 54.111 54.000 0.301 0.000 0.895 402 D CB 0.803 41.665 40.800 0.105 0.000 1.097 402 D HN 0.356 nan 8.370 nan 0.000 0.489 403 K N 2.422 122.523 120.400 -0.499 0.000 2.374 403 K HA 0.230 4.548 4.320 -0.004 0.000 0.196 403 K C 1.200 177.360 176.600 -0.734 0.000 1.023 403 K CA 0.369 56.203 56.287 -0.754 0.000 1.103 403 K CB 0.572 32.446 32.500 -1.043 0.000 0.848 403 K HN 0.673 nan 8.250 nan 0.000 0.528 404 G N 0.887 109.403 108.800 -0.474 0.000 2.144 404 G HA2 -0.160 3.798 3.960 -0.004 0.000 0.218 404 G HA3 -0.160 3.798 3.960 -0.004 0.000 0.218 404 G C -0.091 174.721 174.900 -0.147 0.000 0.988 404 G CA -0.506 44.460 45.100 -0.224 0.000 0.659 404 G HN 0.140 nan 8.290 nan 0.000 0.522 405 W N 1.208 122.496 121.300 -0.020 0.000 2.187 405 W HA 0.293 4.951 4.660 -0.003 0.000 0.348 405 W C 1.792 178.236 176.519 -0.124 0.000 1.282 405 W CA 0.348 57.621 57.345 -0.120 0.000 1.271 405 W CB -0.075 29.276 29.460 -0.182 0.000 1.170 405 W HN 0.460 nan 8.180 nan 0.000 0.583 406 S N 1.569 117.270 115.700 0.001 0.000 2.383 406 S HA -0.083 4.385 4.470 -0.004 0.000 0.229 406 S C 1.401 176.006 174.600 0.008 0.000 1.030 406 S CA 0.966 59.137 58.200 -0.048 0.000 1.002 406 S CB -0.537 62.502 63.200 -0.269 0.000 0.829 406 S HN 1.226 nan 8.310 nan 0.000 0.467 407 A N 0.517 123.268 122.820 -0.115 0.000 2.791 407 A HA -0.075 4.243 4.320 -0.004 0.000 0.292 407 A C 1.438 178.936 177.584 -0.145 0.000 1.487 407 A CA 1.031 52.946 52.037 -0.204 0.000 0.760 407 A CB -2.374 16.650 19.000 0.040 0.000 1.031 407 A HN 1.193 nan 8.150 nan 0.000 0.503 408 G N -0.662 108.027 108.800 -0.185 0.000 2.470 408 G HA2 0.166 4.124 3.960 -0.004 0.000 0.220 408 G HA3 0.166 4.124 3.960 -0.004 0.000 0.220 408 G C 0.635 175.549 174.900 0.023 0.000 1.121 408 G CA 1.171 46.247 45.100 -0.040 0.000 0.766 408 G HN 1.584 nan 8.290 nan 0.000 0.553 409 W N -0.296 120.955 121.300 -0.082 0.000 3.083 409 W HA 0.612 5.270 4.660 -0.004 0.000 0.333 409 W C -1.256 175.091 176.519 -0.286 0.000 1.217 409 W CA -1.133 56.117 57.345 -0.159 0.000 1.170 409 W CB 0.612 30.015 29.460 -0.094 0.000 1.437 409 W HN 0.155 nan 8.180 nan 0.000 0.557 410 N N 0.129 118.782 118.700 -0.078 0.000 2.504 410 N HA 0.558 5.295 4.740 -0.004 0.000 0.268 410 N C -2.634 172.669 175.510 -0.345 0.000 1.184 410 N CA -0.610 52.258 53.050 -0.302 0.000 0.875 410 N CB 2.185 40.355 38.487 -0.529 0.000 1.630 410 N HN 0.382 nan 8.380 nan 0.000 0.486 411 Y N 0.295 120.567 120.300 -0.047 0.000 2.442 411 Y HA 0.621 5.170 4.550 -0.003 0.000 0.344 411 Y C -0.658 175.321 175.900 0.133 0.000 0.976 411 Y CA -1.000 57.134 58.100 0.057 0.000 1.040 411 Y CB 2.283 40.757 38.460 0.024 0.000 1.228 411 Y HN 0.397 nan 8.280 nan 0.000 0.451 412 V N 2.736 122.913 119.914 0.440 0.000 2.513 412 V HA 0.592 4.709 4.120 -0.004 0.000 0.299 412 V C -0.548 175.850 176.094 0.507 0.000 1.035 412 V CA -0.733 61.880 62.300 0.523 0.000 0.889 412 V CB 1.236 33.394 31.823 0.559 0.000 0.988 412 V HN 0.927 nan 8.190 nan 0.000 0.440 413 c N 5.011 123.791 118.600 0.299 0.000 2.898 413 c HA 0.773 5.340 4.570 -0.004 0.000 0.304 413 c C -0.560 173.368 174.090 -0.270 0.000 1.237 413 c CA -0.891 55.486 56.329 0.079 0.000 1.529 413 c CB 1.393 43.955 42.510 0.086 0.000 2.021 413 c HN 0.759 nan 8.230 nan 0.000 0.474 414 L N 3.099 123.992 121.223 -0.550 0.000 2.372 414 L HA 0.533 4.871 4.340 -0.004 0.000 0.274 414 L C -0.149 176.628 176.870 -0.155 0.000 0.988 414 L CA 0.410 54.932 54.840 -0.531 0.000 0.833 414 L CB 0.536 41.955 42.059 -1.066 0.000 1.236 414 L HN 0.726 nan 8.230 nan 0.000 0.410 415 N N 3.670 122.354 118.700 -0.028 0.000 2.727 415 N HA -0.238 4.500 4.740 -0.004 0.000 0.249 415 N C -0.334 175.206 175.510 0.051 0.000 1.048 415 N CA 1.320 54.393 53.050 0.038 0.000 0.714 415 N CB -1.012 37.524 38.487 0.080 0.000 0.959 415 N HN 0.864 nan 8.380 nan 0.000 0.544 416 D N -3.717 116.705 120.400 0.036 0.000 3.059 416 D HA -0.293 4.345 4.640 -0.004 0.000 0.220 416 D C -0.230 176.118 176.300 0.079 0.000 1.169 416 D CA 0.881 54.904 54.000 0.037 0.000 0.902 416 D CB -1.567 39.246 40.800 0.022 0.000 1.116 416 D HN 0.671 nan 8.370 nan 0.000 0.417 417 Y N 1.199 121.497 120.300 -0.004 0.000 2.367 417 Y HA 0.397 4.945 4.550 -0.003 0.000 0.342 417 Y C -0.217 175.778 175.900 0.158 0.000 0.979 417 Y CA -0.545 57.593 58.100 0.064 0.000 1.161 417 Y CB 0.792 39.307 38.460 0.092 0.000 1.155 417 Y HN 0.047 nan 8.280 nan 0.000 0.503 418 c N 7.471 125.957 118.600 -0.190 0.000 2.382 418 c HA 0.753 5.321 4.570 -0.004 0.000 0.327 418 c C -0.534 173.588 174.090 0.054 0.000 1.250 418 c CA -1.054 55.296 56.329 0.034 0.000 1.707 418 c CB 0.132 42.599 42.510 -0.073 0.000 2.272 418 c HN 0.833 nan 8.230 nan 0.000 0.506 419 L N 3.088 124.494 121.223 0.305 0.000 2.393 419 L HA 0.510 4.848 4.340 -0.004 0.000 0.260 419 L C -2.642 174.369 176.870 0.235 0.000 1.002 419 L CA -1.962 53.014 54.840 0.226 0.000 0.818 419 L CB 2.068 44.173 42.059 0.077 0.000 1.369 419 L HN 0.293 nan 8.230 nan 0.000 0.412 420 P HA 0.079 nan 4.420 nan 0.000 0.267 420 P C -0.121 177.186 177.300 0.013 0.000 1.205 420 P CA -0.072 62.916 63.100 -0.186 0.000 0.765 420 P CB 0.609 32.196 31.700 -0.190 0.000 0.828 421 G N 3.084 111.943 108.800 0.098 0.000 2.483 421 G HA2 0.108 4.066 3.960 -0.004 0.000 0.248 421 G HA3 0.108 4.066 3.960 -0.004 0.000 0.248 421 G C -0.247 174.792 174.900 0.232 0.000 1.248 421 G CA -0.397 44.855 45.100 0.254 0.000 0.838 421 G HN 0.411 nan 8.290 nan 0.000 0.566 422 N N 0.651 119.457 118.700 0.176 0.000 2.438 422 N HA 0.176 4.914 4.740 -0.004 0.000 0.282 422 N C -0.233 175.310 175.510 0.055 0.000 1.037 422 N CA -0.294 52.817 53.050 0.101 0.000 0.942 422 N CB 2.179 40.693 38.487 0.046 0.000 1.136 422 N HN 0.511 nan 8.380 nan 0.000 0.481 423 K N 1.018 121.388 120.400 -0.049 0.000 2.285 423 K HA 0.242 4.560 4.320 -0.004 0.000 0.286 423 K C -0.859 175.639 176.600 -0.169 0.000 1.072 423 K CA -0.169 55.945 56.287 -0.288 0.000 0.913 423 K CB 0.388 32.612 32.500 -0.461 0.000 1.067 423 K HN 0.461 nan 8.250 nan 0.000 0.479 424 S N 3.948 119.551 115.700 -0.161 0.000 2.614 424 S HA 0.219 4.687 4.470 -0.004 0.000 0.275 424 S C -0.945 173.582 174.600 -0.123 0.000 1.161 424 S CA -0.639 57.495 58.200 -0.108 0.000 0.969 424 S CB 0.417 63.575 63.200 -0.069 0.000 1.059 424 S HN 0.948 nan 8.310 nan 0.000 0.482 425 N N 3.149 121.785 118.700 -0.107 0.000 2.725 425 N HA -0.207 4.531 4.740 -0.004 0.000 0.251 425 N C 0.711 176.147 175.510 -0.123 0.000 1.031 425 N CA 0.790 53.777 53.050 -0.105 0.000 0.720 425 N CB -1.148 37.276 38.487 -0.105 0.000 0.930 425 N HN 1.468 nan 8.380 nan 0.000 0.543 426 G N -2.158 106.564 108.800 -0.129 0.000 2.159 426 G HA2 -0.060 3.897 3.960 -0.004 0.000 0.256 426 G HA3 -0.060 3.897 3.960 -0.004 0.000 0.256 426 G C 0.028 174.860 174.900 -0.113 0.000 0.977 426 G CA 0.316 45.348 45.100 -0.114 0.000 0.652 426 G HN 1.071 nan 8.290 nan 0.000 0.531 427 A N -0.964 121.762 122.820 -0.157 0.000 2.587 427 A HA 0.825 5.143 4.320 -0.004 0.000 0.293 427 A C -0.772 176.717 177.584 -0.158 0.000 1.087 427 A CA -0.816 51.177 52.037 -0.074 0.000 0.692 427 A CB 0.967 19.949 19.000 -0.030 0.000 1.291 427 A HN 0.715 nan 8.150 nan 0.000 0.407 428 F N 1.575 121.564 119.950 0.065 0.000 2.420 428 F HA 0.579 5.104 4.527 -0.002 0.000 0.352 428 F C 1.216 177.085 175.800 0.114 0.000 1.108 428 F CA 0.355 58.402 58.000 0.079 0.000 1.162 428 F CB 1.196 40.241 39.000 0.075 0.000 1.118 428 F HN 0.610 nan 8.300 nan 0.000 0.510 429 R N 1.930 122.593 120.500 0.271 0.000 2.771 429 R HA 0.890 5.228 4.340 -0.004 0.000 0.274 429 R C -1.594 174.828 176.300 0.203 0.000 0.987 429 R CA -1.417 54.833 56.100 0.250 0.000 0.908 429 R CB 2.311 32.708 30.300 0.161 0.000 1.213 429 R HN 0.389 nan 8.270 nan 0.000 0.468 430 K N 0.344 120.868 120.400 0.206 0.000 2.568 430 K HA 0.381 4.699 4.320 -0.004 0.000 0.273 430 K C -1.615 174.962 176.600 -0.039 0.000 0.951 430 K CA -0.386 55.919 56.287 0.030 0.000 0.854 430 K CB 2.667 35.157 32.500 -0.016 0.000 1.424 430 K HN 0.687 nan 8.250 nan 0.000 0.427 431 T N 2.664 117.069 114.554 -0.247 0.000 2.859 431 T HA 0.707 5.055 4.350 -0.004 0.000 0.281 431 T C -0.995 173.415 174.700 -0.484 0.000 1.005 431 T CA -0.284 61.697 62.100 -0.197 0.000 1.025 431 T CB 0.231 69.042 68.868 -0.096 0.000 0.977 431 T HN 0.292 nan 8.240 nan 0.000 0.458 432 F N 1.136 121.043 119.950 -0.071 0.000 2.603 432 F HA 0.428 4.953 4.527 -0.004 0.000 0.317 432 F C 0.478 176.178 175.800 -0.166 0.000 1.066 432 F CA -1.382 56.559 58.000 -0.100 0.000 0.941 432 F CB 1.380 40.301 39.000 -0.133 0.000 1.291 432 F HN 0.326 nan 8.300 nan 0.000 0.472 433 N N 1.413 120.134 118.700 0.035 0.000 2.492 433 N HA 0.579 5.317 4.740 -0.004 0.000 0.260 433 N C -0.542 174.915 175.510 -0.088 0.000 1.215 433 N CA 0.160 53.192 53.050 -0.029 0.000 0.923 433 N CB 1.254 39.721 38.487 -0.032 0.000 1.092 433 N HN 0.799 nan 8.380 nan 0.000 0.448 434 A N 0.880 123.654 122.820 -0.077 0.000 2.581 434 A HA 0.644 4.962 4.320 -0.004 0.000 0.290 434 A C -1.453 176.268 177.584 0.228 0.000 1.119 434 A CA -0.616 51.370 52.037 -0.085 0.000 0.670 434 A CB 1.091 19.695 19.000 -0.661 0.000 1.280 434 A HN 0.283 nan 8.150 nan 0.000 0.425 435 V N 1.112 121.287 119.914 0.436 0.000 2.483 435 V HA 0.403 4.521 4.120 -0.004 0.000 0.297 435 V C -0.367 175.989 176.094 0.438 0.000 1.027 435 V CA -0.495 62.029 62.300 0.374 0.000 0.855 435 V CB 1.288 33.253 31.823 0.237 0.000 0.995 435 V HN 0.871 nan 8.190 nan 0.000 0.424 436 L N 4.907 126.233 121.223 0.173 0.000 2.540 436 L HA 0.486 4.824 4.340 -0.004 0.000 0.276 436 L C 1.273 178.116 176.870 -0.045 0.000 1.212 436 L CA 2.291 56.994 54.840 -0.229 0.000 0.893 436 L CB 0.363 42.262 42.059 -0.267 0.000 1.138 436 L HN 1.032 nan 8.230 nan 0.000 0.491 437 G N 1.953 110.721 108.800 -0.054 0.000 2.213 437 G HA2 -0.204 3.754 3.960 -0.004 0.000 0.236 437 G HA3 -0.204 3.754 3.960 -0.004 0.000 0.236 437 G C 0.407 175.322 174.900 0.025 0.000 0.991 437 G CA 0.039 45.135 45.100 -0.006 0.000 0.629 437 G HN 0.612 nan 8.290 nan 0.000 0.517 438 Q N 0.993 120.843 119.800 0.083 0.000 2.249 438 Q HA 0.482 4.820 4.340 -0.004 0.000 0.226 438 Q C -0.513 175.379 176.000 -0.179 0.000 0.983 438 Q CA -0.162 55.592 55.803 -0.081 0.000 0.930 438 Q CB 0.796 29.432 28.738 -0.170 0.000 1.193 438 Q HN 0.422 nan 8.270 nan 0.000 0.508 439 D N 0.535 120.712 120.400 -0.373 0.000 2.163 439 D HA 0.442 5.079 4.640 -0.004 0.000 0.248 439 D C -0.730 175.194 176.300 -0.626 0.000 1.035 439 D CA 0.009 53.819 54.000 -0.317 0.000 0.872 439 D CB 0.775 41.462 40.800 -0.189 0.000 1.183 439 D HN 0.270 nan 8.370 nan 0.000 0.445 440 Y N -0.234 120.005 120.300 -0.103 0.000 2.534 440 Y HA 0.234 4.782 4.550 -0.004 0.000 0.345 440 Y C 0.295 176.119 175.900 -0.126 0.000 1.031 440 Y CA -1.082 56.940 58.100 -0.129 0.000 1.022 440 Y CB 2.159 40.499 38.460 -0.200 0.000 1.292 440 Y HN 0.035 nan 8.280 nan 0.000 0.459 441 K N 3.810 124.239 120.400 0.048 0.000 2.248 441 K HA 0.487 4.805 4.320 -0.004 0.000 0.281 441 K C -1.381 175.216 176.600 -0.005 0.000 1.054 441 K CA -0.235 56.058 56.287 0.010 0.000 0.903 441 K CB 0.361 32.870 32.500 0.015 0.000 1.077 441 K HN 0.673 nan 8.250 nan 0.000 0.474 442 L N 3.693 124.894 121.223 -0.037 0.000 2.312 442 L HA 0.371 4.709 4.340 -0.004 0.000 0.281 442 L C -0.078 176.933 176.870 0.235 0.000 1.070 442 L CA -0.636 54.206 54.840 0.002 0.000 0.805 442 L CB 1.674 43.606 42.059 -0.211 0.000 1.174 442 L HN 0.678 nan 8.230 nan 0.000 0.434 443 T N 2.102 116.849 114.554 0.322 0.000 2.893 443 T HA 0.533 4.881 4.350 -0.004 0.000 0.293 443 T C -1.191 173.763 174.700 0.424 0.000 1.027 443 T CA -0.409 61.916 62.100 0.375 0.000 0.988 443 T CB 2.011 70.982 68.868 0.173 0.000 1.043 443 T HN 0.255 nan 8.240 nan 0.000 0.461 444 F N 2.940 122.920 119.950 0.050 0.000 2.518 444 F HA 0.597 5.123 4.527 -0.002 0.000 0.323 444 F C -0.803 174.869 175.800 -0.213 0.000 1.129 444 F CA -1.129 56.777 58.000 -0.156 0.000 0.920 444 F CB 1.189 39.915 39.000 -0.456 0.000 1.160 444 F HN 0.350 nan 8.300 nan 0.000 0.440 445 K N 5.519 125.476 120.400 -0.738 0.000 2.345 445 K HA 0.772 5.089 4.320 -0.004 0.000 0.255 445 K C -1.697 174.325 176.600 -0.963 0.000 0.934 445 K CA -1.136 54.819 56.287 -0.553 0.000 0.801 445 K CB 2.934 35.428 32.500 -0.011 0.000 1.137 445 K HN 0.438 nan 8.250 nan 0.000 0.424 446 V N 1.718 120.989 119.914 -1.072 0.000 2.891 446 V HA 0.162 4.280 4.120 -0.004 0.000 0.304 446 V C -1.058 174.159 176.094 -1.461 0.000 1.171 446 V CA -0.715 60.699 62.300 -1.476 0.000 0.943 446 V CB 1.988 32.686 31.823 -1.874 0.000 1.037 446 V HN 0.867 nan 8.190 nan 0.000 0.427 447 E N 3.609 122.646 120.200 -1.938 0.000 2.392 447 E HA 0.236 4.584 4.350 -0.004 0.000 0.264 447 E C -1.215 174.985 176.600 -0.666 0.000 1.024 447 E CA 0.238 55.841 56.400 -1.327 0.000 0.903 447 E CB 1.059 29.882 29.700 -1.461 0.000 0.963 447 E HN 0.757 nan 8.360 nan 0.000 0.432 448 D N 1.392 121.564 120.400 -0.380 0.000 2.559 448 D HA 0.303 4.941 4.640 -0.004 0.000 0.250 448 D C -0.784 175.393 176.300 -0.205 0.000 1.135 448 D CA -0.361 53.514 54.000 -0.208 0.000 0.955 448 D CB 0.927 41.709 40.800 -0.030 0.000 1.442 448 D HN 0.533 nan 8.370 nan 0.000 0.471 449 R N 0.877 121.202 120.500 -0.291 0.000 3.641 449 R HA -0.242 4.096 4.340 -0.004 0.000 0.286 449 R C -0.307 175.873 176.300 -0.200 0.000 1.153 449 R CA 0.795 56.712 56.100 -0.305 0.000 0.775 449 R CB -2.430 27.803 30.300 -0.111 0.000 1.215 449 R HN 0.663 nan 8.270 nan 0.000 0.474 450 Y N -2.398 117.892 120.300 -0.017 0.000 3.929 450 Y HA -0.307 4.241 4.550 -0.004 0.000 0.225 450 Y C 1.442 177.344 175.900 0.003 0.000 1.200 450 Y CA 1.055 59.150 58.100 -0.009 0.000 1.791 450 Y CB -1.892 36.571 38.460 0.005 0.000 1.561 450 Y HN 0.691 nan 8.280 nan 0.000 0.657 451 G N -1.077 107.764 108.800 0.069 0.000 2.175 451 G HA2 -0.284 3.674 3.960 -0.004 0.000 0.244 451 G HA3 -0.284 3.674 3.960 -0.004 0.000 0.244 451 G C 0.578 175.527 174.900 0.081 0.000 0.982 451 G CA 0.298 45.455 45.100 0.094 0.000 0.641 451 G HN 0.374 nan 8.290 nan 0.000 0.527 452 Q N 0.248 120.081 119.800 0.056 0.000 2.365 452 Q HA 0.399 4.737 4.340 -0.004 0.000 0.203 452 Q C 1.182 177.192 176.000 0.018 0.000 0.929 452 Q CA 1.072 56.900 55.803 0.043 0.000 0.948 452 Q CB 0.883 29.649 28.738 0.046 0.000 1.043 452 Q HN 1.122 nan 8.270 nan 0.000 0.505 453 G N 0.381 109.179 108.800 -0.003 0.000 2.550 453 G HA2 0.530 4.488 3.960 -0.004 0.000 0.293 453 G HA3 0.530 4.488 3.960 -0.004 0.000 0.293 453 G C -1.673 173.195 174.900 -0.053 0.000 1.402 453 G CA -0.653 44.436 45.100 -0.017 0.000 0.784 453 G HN 0.095 nan 8.290 nan 0.000 0.482 454 Q N -1.583 118.179 119.800 -0.063 0.000 2.687 454 Q HA 0.691 5.029 4.340 -0.004 0.000 0.295 454 Q C -1.597 174.318 176.000 -0.143 0.000 0.920 454 Q CA -1.007 54.710 55.803 -0.143 0.000 0.766 454 Q CB 1.974 30.712 28.738 0.001 0.000 1.467 454 Q HN 0.582 nan 8.270 nan 0.000 0.415 455 Q N 1.016 120.656 119.800 -0.268 0.000 2.331 455 Q HA 0.669 5.007 4.340 -0.004 0.000 0.272 455 Q C -1.793 174.044 176.000 -0.271 0.000 1.062 455 Q CA -0.651 55.021 55.803 -0.218 0.000 0.806 455 Q CB 2.132 30.739 28.738 -0.218 0.000 1.312 455 Q HN 0.714 nan 8.270 nan 0.000 0.431 456 I N 4.569 125.052 120.570 -0.144 0.000 2.447 456 I HA 0.374 4.542 4.170 -0.004 0.000 0.287 456 I C -1.280 174.812 176.117 -0.042 0.000 1.023 456 I CA -0.789 60.441 61.300 -0.117 0.000 1.083 456 I CB 1.551 39.519 38.000 -0.053 0.000 1.245 456 I HN 0.469 nan 8.210 nan 0.000 0.434 457 L N 6.084 127.291 121.223 -0.026 0.000 2.362 457 L HA 0.560 4.898 4.340 -0.004 0.000 0.275 457 L C -0.820 176.230 176.870 0.301 0.000 0.998 457 L CA -0.402 54.496 54.840 0.097 0.000 0.820 457 L CB 1.708 43.753 42.059 -0.023 0.000 1.270 457 L HN 0.429 nan 8.230 nan 0.000 0.415 458 D N 2.649 123.264 120.400 0.359 0.000 2.619 458 D HA 0.643 5.281 4.640 -0.004 0.000 0.241 458 D C -0.777 175.698 176.300 0.292 0.000 1.087 458 D CA -0.545 53.664 54.000 0.348 0.000 0.851 458 D CB 2.800 43.699 40.800 0.166 0.000 1.474 458 D HN 0.511 nan 8.370 nan 0.000 0.478 459 R N 0.125 120.678 120.500 0.087 0.000 2.668 459 R HA 0.489 4.826 4.340 -0.004 0.000 0.272 459 R C -1.415 174.821 176.300 -0.107 0.000 1.019 459 R CA -0.870 55.188 56.100 -0.071 0.000 0.894 459 R CB 1.193 31.348 30.300 -0.241 0.000 1.228 459 R HN 0.035 nan 8.270 nan 0.000 0.460 460 N N 1.912 120.576 118.700 -0.059 0.000 2.473 460 N HA 0.480 5.218 4.740 -0.004 0.000 0.291 460 N C -0.532 174.951 175.510 -0.045 0.000 1.083 460 N CA -0.486 52.535 53.050 -0.047 0.000 0.951 460 N CB 1.501 39.972 38.487 -0.026 0.000 1.164 460 N HN 0.602 nan 8.380 nan 0.000 0.480 461 I N -2.699 117.848 120.570 -0.039 0.000 3.074 461 I HA 0.571 4.739 4.170 -0.004 0.000 0.310 461 I C -0.363 175.748 176.117 -0.011 0.000 1.153 461 I CA -0.625 60.671 61.300 -0.008 0.000 0.993 461 I CB 1.832 39.826 38.000 -0.011 0.000 1.237 461 I HN 0.125 nan 8.210 nan 0.000 0.443 462 T N 3.722 118.291 114.554 0.026 0.000 2.771 462 T HA 0.418 4.766 4.350 -0.004 0.000 0.281 462 T C -0.763 173.963 174.700 0.044 0.000 0.982 462 T CA 0.029 62.153 62.100 0.041 0.000 0.978 462 T CB 0.426 69.321 68.868 0.045 0.000 0.930 462 T HN 0.476 nan 8.240 nan 0.000 0.447 463 F N 5.482 125.366 119.950 -0.110 0.000 2.466 463 F HA 0.411 4.936 4.527 -0.003 0.000 0.363 463 F C 0.777 176.596 175.800 0.032 0.000 1.109 463 F CA -0.904 56.957 58.000 -0.232 0.000 1.161 463 F CB -0.480 38.481 39.000 -0.065 0.000 1.117 463 F HN 0.625 nan 8.300 nan 0.000 0.539 464 T N 0.759 115.441 114.554 0.213 0.000 2.804 464 T HA 0.366 4.713 4.350 -0.004 0.000 0.272 464 T C 0.878 175.639 174.700 0.103 0.000 0.986 464 T CA 0.077 62.222 62.100 0.075 0.000 0.999 464 T CB 1.189 70.177 68.868 0.199 0.000 1.307 464 T HN 0.479 nan 8.240 nan 0.000 0.586 465 T N -1.768 112.739 114.554 -0.078 0.000 3.144 465 T HA 0.125 4.473 4.350 -0.004 0.000 0.249 465 T C 0.783 175.448 174.700 -0.059 0.000 1.089 465 T CA -0.308 61.599 62.100 -0.321 0.000 0.989 465 T CB -0.510 68.037 68.868 -0.536 0.000 0.992 465 T HN 0.811 nan 8.240 nan 0.000 0.540 466 Q N 1.474 121.336 119.800 0.103 0.000 2.304 466 Q HA 0.192 4.530 4.340 -0.004 0.000 0.301 466 Q C -1.310 174.739 176.000 0.081 0.000 1.063 466 Q CA 0.199 56.023 55.803 0.034 0.000 0.947 466 Q CB 0.542 29.236 28.738 -0.073 0.000 1.201 466 Q HN 0.259 nan 8.270 nan 0.000 0.389 467 V N 5.038 124.981 119.914 0.047 0.000 2.482 467 V HA 0.300 4.417 4.120 -0.004 0.000 0.295 467 V C -0.211 175.901 176.094 0.030 0.000 1.026 467 V CA -0.841 61.508 62.300 0.082 0.000 0.856 467 V CB 1.409 33.302 31.823 0.117 0.000 1.001 467 V HN 0.994 nan 8.190 nan 0.000 0.424 468 c N 0.000 118.621 118.600 0.035 0.000 2.653 468 c HA 0.000 4.568 4.570 -0.004 0.000 0.325 468 c CA 0.000 56.340 56.329 0.019 0.000 1.963 468 c CB 0.000 42.556 42.510 0.076 0.000 2.134 468 c HN 0.000 nan 8.230 nan 0.000 0.568