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 2wbs_1_A DATA FIRST_RESID 397 DATA SEQUENCE TATHTCDYAG CGKTYTKSSH LKAHLRTHTG EKPYHCDWDG CGWKFARSDE DATA SEQUENCE LTRHYRKHTG HRPFQCQKCD RAFSRSDHLA LHMKRHF 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 397 T HA 0.000 nan 4.350 nan 0.000 0.228 397 T C 0.000 174.736 174.700 0.060 0.000 1.109 397 T CA 0.000 62.121 62.100 0.035 0.000 1.349 397 T CB 0.000 68.885 68.868 0.029 0.000 0.612 398 A N 2.212 125.060 122.820 0.046 0.000 2.343 398 A HA 0.578 4.898 4.320 0.000 0.000 0.305 398 A C 1.161 178.780 177.584 0.059 0.000 1.308 398 A CA 0.642 52.723 52.037 0.074 0.000 0.949 398 A CB -0.019 18.989 19.000 0.013 0.000 1.148 398 A HN 0.650 nan 8.150 nan 0.000 0.545 399 T N -0.829 113.772 114.554 0.077 0.000 3.010 399 T HA 0.176 4.526 4.350 0.000 0.000 0.257 399 T C 0.132 174.750 174.700 -0.137 0.000 1.020 399 T CA 0.335 62.396 62.100 -0.065 0.000 0.938 399 T CB -0.333 68.439 68.868 -0.160 0.000 1.049 399 T HN 0.609 nan 8.240 nan 0.000 0.522 400 H N 2.214 121.346 119.070 0.103 0.000 2.741 400 H HA 0.525 5.082 4.556 0.000 0.000 0.282 400 H C -0.363 175.079 175.328 0.190 0.000 1.122 400 H CA -0.215 55.917 56.048 0.140 0.000 1.293 400 H CB 0.486 30.347 29.762 0.165 0.000 1.415 400 H HN 0.107 nan 8.280 nan 0.000 0.472 401 T N 2.501 117.180 114.554 0.210 0.000 2.799 401 T HA 0.117 4.467 4.350 0.000 0.000 0.286 401 T C 0.182 175.022 174.700 0.234 0.000 0.973 401 T CA -0.555 61.660 62.100 0.191 0.000 1.035 401 T CB 0.812 69.743 68.868 0.104 0.000 0.932 401 T HN 0.661 nan 8.240 nan 0.000 0.469 402 C N 4.490 123.972 119.300 0.303 0.000 2.629 402 C HA 0.164 4.624 4.460 0.000 0.000 0.410 402 C C 1.417 176.543 174.990 0.227 0.000 1.339 402 C CA -0.409 58.809 59.018 0.335 0.000 1.810 402 C CB -1.014 27.053 27.740 0.545 0.000 2.549 402 C HN 0.985 nan 8.230 nan 0.000 0.589 403 D N 2.998 123.505 120.400 0.179 0.000 2.339 403 D HA 0.003 4.643 4.640 0.000 0.000 0.217 403 D C 0.241 176.591 176.300 0.084 0.000 1.050 403 D CA -0.140 53.926 54.000 0.111 0.000 0.856 403 D CB -0.472 40.375 40.800 0.078 0.000 0.922 403 D HN 0.680 nan 8.370 nan 0.000 0.518 404 Y N 2.148 122.419 120.300 -0.048 0.000 2.683 404 Y HA 0.255 4.805 4.550 0.001 0.000 0.340 404 Y C 0.734 176.588 175.900 -0.077 0.000 1.245 404 Y CA -0.758 57.231 58.100 -0.186 0.000 1.485 404 Y CB 0.518 38.574 38.460 -0.674 0.000 1.328 404 Y HN 0.100 nan 8.280 nan 0.000 0.603 405 A N 4.299 126.734 122.820 -0.643 0.000 2.563 405 A HA 0.339 4.659 4.320 0.000 0.000 0.256 405 A C 1.362 178.979 177.584 0.054 0.000 1.056 405 A CA 0.758 52.616 52.037 -0.299 0.000 0.775 405 A CB -1.471 17.288 19.000 -0.402 0.000 0.973 405 A HN 1.896 nan 8.150 nan 0.000 0.516 406 G N 0.787 109.630 108.800 0.073 0.000 2.155 406 G HA2 -0.351 3.609 3.960 0.000 0.000 0.257 406 G HA3 -0.351 3.609 3.960 0.000 0.000 0.257 406 G C 1.004 176.021 174.900 0.195 0.000 0.983 406 G CA 0.882 46.045 45.100 0.105 0.000 0.676 406 G HN 1.441 nan 8.290 nan 0.000 0.528 407 C N -1.324 118.133 119.300 0.262 0.000 3.544 407 C HA 0.590 5.050 4.460 0.000 0.000 0.276 407 C C 2.896 178.003 174.990 0.195 0.000 1.526 407 C CA 2.477 61.694 59.018 0.331 0.000 1.636 407 C CB -0.575 27.441 27.740 0.460 0.000 1.986 407 C HN 2.270 nan 8.230 nan 0.000 0.666 408 G N 0.858 109.761 108.800 0.172 0.000 2.212 408 G HA2 -0.246 3.714 3.960 0.000 0.000 0.266 408 G HA3 -0.246 3.714 3.960 0.000 0.000 0.266 408 G C 0.122 175.058 174.900 0.059 0.000 0.978 408 G CA 0.568 45.728 45.100 0.099 0.000 0.632 408 G HN 0.711 nan 8.290 nan 0.000 0.537 409 K N 1.848 122.284 120.400 0.060 0.000 2.511 409 K HA 0.356 4.676 4.320 0.000 0.000 0.280 409 K C 0.879 177.402 176.600 -0.128 0.000 1.008 409 K CA 1.162 57.381 56.287 -0.113 0.000 1.050 409 K CB 0.300 32.673 32.500 -0.211 0.000 0.889 409 K HN 0.481 nan 8.250 nan 0.000 0.484 410 T N 0.075 114.433 114.554 -0.326 0.000 2.912 410 T HA 0.526 4.876 4.350 0.000 0.000 0.288 410 T C -0.830 173.575 174.700 -0.493 0.000 1.030 410 T CA -0.826 61.162 62.100 -0.187 0.000 1.020 410 T CB 0.655 69.481 68.868 -0.070 0.000 1.056 410 T HN 0.381 nan 8.240 nan 0.000 0.480 411 Y N -0.207 120.158 120.300 0.109 0.000 2.545 411 Y HA 0.451 5.000 4.550 -0.001 0.000 0.348 411 Y C 1.883 177.902 175.900 0.199 0.000 1.002 411 Y CA -0.902 57.271 58.100 0.121 0.000 1.039 411 Y CB 2.297 40.833 38.460 0.125 0.000 1.271 411 Y HN 0.879 nan 8.280 nan 0.000 0.467 412 T N -2.400 112.340 114.554 0.311 0.000 2.985 412 T HA 0.155 4.505 4.350 0.000 0.000 0.266 412 T C 0.179 174.995 174.700 0.194 0.000 1.076 412 T CA 0.661 62.914 62.100 0.256 0.000 1.135 412 T CB -0.052 68.922 68.868 0.177 0.000 0.890 412 T HN 0.421 nan 8.240 nan 0.000 0.480 413 K N 0.578 121.013 120.400 0.058 0.000 2.259 413 K HA 0.550 4.870 4.320 0.000 0.000 0.249 413 K C 0.820 177.024 176.600 -0.660 0.000 0.942 413 K CA -0.492 55.596 56.287 -0.330 0.000 0.816 413 K CB 1.999 34.294 32.500 -0.342 0.000 1.155 413 K HN -0.118 nan 8.250 nan 0.000 0.428 414 S N 0.867 116.028 115.700 -0.899 0.000 2.383 414 S HA -0.190 4.280 4.470 0.000 0.000 0.229 414 S C 2.001 176.439 174.600 -0.271 0.000 1.030 414 S CA 2.103 60.011 58.200 -0.486 0.000 1.002 414 S CB -0.138 62.937 63.200 -0.209 0.000 0.829 414 S HN 0.721 nan 8.310 nan 0.000 0.467 415 S N 0.282 115.802 115.700 -0.301 0.000 2.368 415 S HA -0.248 4.222 4.470 0.000 0.000 0.226 415 S C 1.590 176.044 174.600 -0.243 0.000 1.044 415 S CA 2.173 60.205 58.200 -0.280 0.000 1.062 415 S CB -0.673 62.296 63.200 -0.385 0.000 0.931 415 S HN 0.837 nan 8.310 nan 0.000 0.440 416 H N -0.301 118.657 119.070 -0.188 0.000 2.363 416 H HA 0.066 4.621 4.556 -0.001 0.000 0.301 416 H C 2.125 177.096 175.328 -0.595 0.000 1.074 416 H CA 1.168 57.051 56.048 -0.275 0.000 1.354 416 H CB -0.170 29.527 29.762 -0.108 0.000 1.397 416 H HN 0.325 nan 8.280 nan 0.000 0.516 417 L N 1.733 122.717 121.223 -0.399 0.000 2.046 417 L HA -0.164 4.176 4.340 0.000 0.000 0.208 417 L C 2.208 178.982 176.870 -0.159 0.000 1.077 417 L CA 1.778 56.406 54.840 -0.353 0.000 0.747 417 L CB -0.555 41.527 42.059 0.038 0.000 0.896 417 L HN 0.081 nan 8.230 nan 0.000 0.432 418 K N -0.517 119.812 120.400 -0.119 0.000 2.034 418 K HA -0.242 4.078 4.320 0.000 0.000 0.214 418 K C 1.926 178.461 176.600 -0.107 0.000 1.051 418 K CA 1.960 58.195 56.287 -0.086 0.000 0.931 418 K CB -0.369 32.081 32.500 -0.082 0.000 0.715 418 K HN 0.473 nan 8.250 nan 0.000 0.446 419 A N 0.077 122.825 122.820 -0.120 0.000 1.968 419 A HA -0.161 4.159 4.320 0.000 0.000 0.217 419 A C 1.919 179.418 177.584 -0.141 0.000 1.169 419 A CA 1.683 53.654 52.037 -0.109 0.000 0.638 419 A CB -0.790 18.170 19.000 -0.066 0.000 0.812 419 A HN 0.662 nan 8.150 nan 0.000 0.446 420 H N 0.183 119.089 119.070 -0.274 0.000 2.321 420 H HA -0.014 4.542 4.556 -0.000 0.000 0.300 420 H C 1.644 176.834 175.328 -0.229 0.000 1.087 420 H CA 1.908 57.792 56.048 -0.272 0.000 1.319 420 H CB -0.396 29.144 29.762 -0.369 0.000 1.379 420 H HN 0.333 nan 8.280 nan 0.000 0.501 421 L N 0.083 121.114 121.223 -0.320 0.000 2.189 421 L HA -0.192 4.148 4.340 0.000 0.000 0.214 421 L C 2.587 179.276 176.870 -0.303 0.000 1.097 421 L CA 1.446 56.142 54.840 -0.240 0.000 0.764 421 L CB -0.320 41.709 42.059 -0.050 0.000 0.900 421 L HN 0.348 nan 8.230 nan 0.000 0.436 422 R N -0.678 119.651 120.500 -0.285 0.000 2.189 422 R HA -0.124 4.216 4.340 0.000 0.000 0.223 422 R C 2.275 178.354 176.300 -0.369 0.000 1.092 422 R CA 1.670 57.620 56.100 -0.250 0.000 0.989 422 R CB -0.510 29.686 30.300 -0.173 0.000 0.876 422 R HN 0.517 nan 8.270 nan 0.000 0.457 423 T N -1.889 112.311 114.554 -0.589 0.000 2.995 423 T HA -0.080 4.270 4.350 0.000 0.000 0.269 423 T C 0.884 175.001 174.700 -0.973 0.000 1.091 423 T CA 0.656 62.234 62.100 -0.869 0.000 1.128 423 T CB -0.084 68.191 68.868 -0.988 0.000 0.891 423 T HN 0.175 nan 8.240 nan 0.000 0.492 424 H N 1.789 120.416 119.070 -0.738 0.000 3.045 424 H HA 0.519 5.075 4.556 0.001 0.000 0.254 424 H C -0.140 174.860 175.328 -0.548 0.000 1.747 424 H CA 0.200 55.715 56.048 -0.887 0.000 1.444 424 H CB -0.443 28.443 29.762 -1.460 0.000 1.778 424 H HN 0.308 nan 8.280 nan 0.000 0.544 425 T N -0.002 114.391 114.554 -0.268 0.000 2.889 425 T HA 0.514 4.864 4.350 0.000 0.000 0.315 425 T C 0.111 174.796 174.700 -0.024 0.000 1.291 425 T CA 0.353 62.386 62.100 -0.113 0.000 1.028 425 T CB 1.661 70.464 68.868 -0.110 0.000 1.235 425 T HN 0.820 nan 8.240 nan 0.000 0.491 426 G N 2.249 111.055 108.800 0.010 0.000 2.632 426 G HA2 -0.169 3.791 3.960 0.000 0.000 0.224 426 G HA3 -0.169 3.791 3.960 0.000 0.000 0.224 426 G C 0.513 175.448 174.900 0.058 0.000 1.341 426 G CA 0.697 45.818 45.100 0.035 0.000 0.880 426 G HN 0.910 nan 8.290 nan 0.000 0.566 427 E N 0.127 120.361 120.200 0.057 0.000 2.204 427 E HA -0.020 4.330 4.350 0.000 0.000 0.194 427 E C 0.871 177.537 176.600 0.109 0.000 0.989 427 E CA 1.318 57.761 56.400 0.072 0.000 0.824 427 E CB -0.122 29.607 29.700 0.048 0.000 0.756 427 E HN 0.377 nan 8.360 nan 0.000 0.477 428 K N 0.411 120.877 120.400 0.110 0.000 2.687 428 K HA 0.191 4.511 4.320 0.000 0.000 0.197 428 K C -2.394 174.333 176.600 0.211 0.000 1.049 428 K CA -1.428 54.960 56.287 0.169 0.000 1.030 428 K CB 1.852 34.400 32.500 0.080 0.000 1.261 428 K HN -0.033 nan 8.250 nan 0.000 0.565 429 P HA -0.024 nan 4.420 nan 0.000 0.253 429 P C -0.804 176.359 177.300 -0.229 0.000 1.260 429 P CA 0.256 63.280 63.100 -0.126 0.000 0.800 429 P CB 0.020 31.547 31.700 -0.288 0.000 1.162 430 Y N 0.146 120.689 120.300 0.404 0.000 2.721 430 Y HA 0.281 4.831 4.550 -0.000 0.000 0.328 430 Y C 0.825 177.019 175.900 0.490 0.000 1.003 430 Y CA -0.771 57.588 58.100 0.431 0.000 1.275 430 Y CB -0.056 38.663 38.460 0.432 0.000 1.097 430 Y HN 0.010 nan 8.280 nan 0.000 0.514 431 H N 1.403 120.619 119.070 0.244 0.000 2.604 431 H HA 0.163 4.718 4.556 -0.000 0.000 0.306 431 H C -0.244 175.280 175.328 0.326 0.000 1.075 431 H CA -0.833 55.338 56.048 0.205 0.000 1.357 431 H CB 1.348 31.148 29.762 0.062 0.000 1.426 431 H HN 0.641 nan 8.280 nan 0.000 0.470 432 C N 4.448 124.049 119.300 0.501 0.000 2.634 432 C HA -0.063 4.397 4.460 0.000 0.000 0.418 432 C C 1.372 176.658 174.990 0.493 0.000 1.373 432 C CA -0.272 59.106 59.018 0.601 0.000 1.756 432 C CB -0.768 27.438 27.740 0.777 0.000 2.589 432 C HN 0.905 nan 8.230 nan 0.000 0.602 433 D N 3.684 124.380 120.400 0.494 0.000 2.368 433 D HA 0.027 4.667 4.640 0.000 0.000 0.218 433 D C 0.341 176.848 176.300 0.345 0.000 1.112 433 D CA -0.347 53.867 54.000 0.356 0.000 0.834 433 D CB -0.321 40.639 40.800 0.267 0.000 0.953 433 D HN 0.745 nan 8.370 nan 0.000 0.505 434 W N 2.344 123.769 121.300 0.208 0.000 2.253 434 W HA 0.169 4.830 4.660 0.001 0.000 0.322 434 W C -0.578 175.926 176.519 -0.025 0.000 1.342 434 W CA -0.169 57.163 57.345 -0.021 0.000 1.218 434 W CB 0.560 29.713 29.460 -0.512 0.000 1.205 434 W HN -0.111 nan 8.180 nan 0.000 0.551 435 D N 3.309 123.527 120.400 -0.303 0.000 2.570 435 D HA 0.143 4.783 4.640 0.000 0.000 0.243 435 D C 1.302 177.626 176.300 0.040 0.000 1.171 435 D CA 2.039 55.948 54.000 -0.152 0.000 0.879 435 D CB 0.392 41.026 40.800 -0.278 0.000 1.143 435 D HN 0.710 nan 8.370 nan 0.000 0.511 436 G N 2.002 110.858 108.800 0.092 0.000 2.179 436 G HA2 -0.394 3.566 3.960 0.000 0.000 0.260 436 G HA3 -0.394 3.566 3.960 0.000 0.000 0.260 436 G C 1.427 176.445 174.900 0.195 0.000 0.977 436 G CA 0.393 45.568 45.100 0.124 0.000 0.641 436 G HN 0.643 nan 8.290 nan 0.000 0.533 437 C N 0.066 119.539 119.300 0.289 0.000 2.610 437 C HA 0.435 4.895 4.460 0.000 0.000 0.285 437 C C 3.028 178.184 174.990 0.277 0.000 1.267 437 C CA 2.910 62.167 59.018 0.398 0.000 1.716 437 C CB -1.055 27.031 27.740 0.577 0.000 2.117 437 C HN 2.422 nan 8.230 nan 0.000 0.481 438 G N -1.339 107.592 108.800 0.219 0.000 2.179 438 G HA2 -0.304 3.656 3.960 0.000 0.000 0.260 438 G HA3 -0.304 3.656 3.960 0.000 0.000 0.260 438 G C -0.029 174.819 174.900 -0.086 0.000 0.977 438 G CA 0.385 45.508 45.100 0.038 0.000 0.641 438 G HN 0.665 nan 8.290 nan 0.000 0.533 439 W N 0.862 122.142 121.300 -0.033 0.000 2.170 439 W HA 0.497 5.157 4.660 -0.000 0.000 0.342 439 W C 0.574 176.837 176.519 -0.426 0.000 1.294 439 W CA 1.126 58.289 57.345 -0.302 0.000 1.246 439 W CB 0.562 29.756 29.460 -0.442 0.000 1.156 439 W HN 0.626 nan 8.180 nan 0.000 0.572 440 K N 3.030 123.148 120.400 -0.470 0.000 2.426 440 K HA 0.828 5.148 4.320 0.000 0.000 0.251 440 K C -1.770 174.448 176.600 -0.637 0.000 0.941 440 K CA -0.764 55.264 56.287 -0.433 0.000 0.808 440 K CB 1.320 33.531 32.500 -0.481 0.000 1.265 440 K HN 0.356 nan 8.250 nan 0.000 0.432 441 F N -0.154 119.934 119.950 0.230 0.000 2.588 441 F HA 0.584 5.111 4.527 -0.000 0.000 0.310 441 F C 1.399 177.406 175.800 0.346 0.000 1.082 441 F CA -0.590 57.562 58.000 0.253 0.000 0.929 441 F CB 2.580 41.705 39.000 0.207 0.000 1.254 441 F HN 0.635 nan 8.300 nan 0.000 0.455 442 A N 1.910 125.000 122.820 0.451 0.000 1.968 442 A HA 0.120 4.440 4.320 0.000 0.000 0.217 442 A C 0.816 178.686 177.584 0.476 0.000 1.169 442 A CA 0.945 53.216 52.037 0.390 0.000 0.638 442 A CB -0.139 19.009 19.000 0.248 0.000 0.812 442 A HN 0.674 nan 8.150 nan 0.000 0.446 443 R N -0.925 119.771 120.500 0.326 0.000 2.750 443 R HA 0.369 4.709 4.340 0.000 0.000 0.281 443 R C 1.051 177.101 176.300 -0.417 0.000 0.972 443 R CA 0.309 56.421 56.100 0.020 0.000 0.912 443 R CB 1.504 31.814 30.300 0.015 0.000 1.187 443 R HN 0.322 nan 8.270 nan 0.000 0.464 444 S N 0.723 115.882 115.700 -0.901 0.000 2.382 444 S HA -0.209 4.261 4.470 0.000 0.000 0.228 444 S C 1.397 175.786 174.600 -0.352 0.000 1.027 444 S CA 1.639 59.307 58.200 -0.887 0.000 0.991 444 S CB -0.310 62.517 63.200 -0.620 0.000 0.823 444 S HN 0.816 nan 8.310 nan 0.000 0.469 445 D N 1.793 122.049 120.400 -0.240 0.000 2.149 445 D HA -0.229 4.411 4.640 0.000 0.000 0.198 445 D C 1.662 177.845 176.300 -0.194 0.000 0.990 445 D CA 1.401 55.308 54.000 -0.154 0.000 0.839 445 D CB -0.533 40.207 40.800 -0.101 0.000 0.948 445 D HN 0.620 nan 8.370 nan 0.000 0.460 446 E N 0.092 120.145 120.200 -0.245 0.000 2.077 446 E HA -0.129 4.221 4.350 0.000 0.000 0.193 446 E C 2.245 178.368 176.600 -0.796 0.000 0.989 446 E CA 0.469 56.614 56.400 -0.424 0.000 0.800 446 E CB -0.121 29.404 29.700 -0.292 0.000 0.746 446 E HN 0.169 nan 8.360 nan 0.000 0.452 447 L N 1.046 121.905 121.223 -0.607 0.000 2.017 447 L HA -0.160 4.180 4.340 0.000 0.000 0.208 447 L C 2.207 179.030 176.870 -0.078 0.000 1.073 447 L CA 1.958 56.597 54.840 -0.334 0.000 0.745 447 L CB -0.795 41.355 42.059 0.150 0.000 0.894 447 L HN 0.028 nan 8.230 nan 0.000 0.432 448 T N -0.244 114.263 114.554 -0.079 0.000 2.684 448 T HA -0.249 4.101 4.350 0.000 0.000 0.267 448 T C 1.991 176.699 174.700 0.013 0.000 1.036 448 T CA 1.815 63.914 62.100 -0.003 0.000 1.148 448 T CB -0.286 68.567 68.868 -0.025 0.000 0.863 448 T HN 0.367 nan 8.240 nan 0.000 0.436 449 R N -0.129 120.326 120.500 -0.076 0.000 2.070 449 R HA -0.180 4.160 4.340 0.000 0.000 0.233 449 R C 2.430 178.661 176.300 -0.114 0.000 1.137 449 R CA 2.071 58.117 56.100 -0.089 0.000 0.945 449 R CB -0.480 29.735 30.300 -0.142 0.000 0.845 449 R HN 0.571 nan 8.270 nan 0.000 0.430 450 H N -0.815 118.078 119.070 -0.294 0.000 2.321 450 H HA -0.257 4.299 4.556 -0.000 0.000 0.295 450 H C 1.826 177.031 175.328 -0.205 0.000 1.102 450 H CA 2.443 58.315 56.048 -0.294 0.000 1.266 450 H CB -0.582 28.947 29.762 -0.389 0.000 1.363 450 H HN 0.384 nan 8.280 nan 0.000 0.492 451 Y N 1.326 121.495 120.300 -0.217 0.000 2.333 451 Y HA -0.141 4.409 4.550 -0.000 0.000 0.290 451 Y C 2.328 178.083 175.900 -0.240 0.000 1.144 451 Y CA 1.498 59.504 58.100 -0.157 0.000 1.228 451 Y CB -0.092 38.433 38.460 0.109 0.000 0.985 451 Y HN 0.196 nan 8.280 nan 0.000 0.542 452 R N 0.549 121.002 120.500 -0.079 0.000 2.200 452 R HA -0.200 4.140 4.340 0.000 0.000 0.234 452 R C 2.250 178.379 176.300 -0.285 0.000 1.127 452 R CA 1.637 57.681 56.100 -0.094 0.000 0.989 452 R CB -0.370 29.932 30.300 0.003 0.000 0.869 452 R HN 0.467 nan 8.270 nan 0.000 0.459 453 K N 0.187 120.294 120.400 -0.490 0.000 2.147 453 K HA -0.162 4.158 4.320 0.000 0.000 0.205 453 K C 1.375 177.598 176.600 -0.628 0.000 1.049 453 K CA 1.453 57.417 56.287 -0.538 0.000 0.936 453 K CB -0.120 32.002 32.500 -0.631 0.000 0.722 453 K HN 0.281 nan 8.250 nan 0.000 0.446 454 H N 0.930 119.509 119.070 -0.818 0.000 2.384 454 H HA -0.017 4.540 4.556 0.001 0.000 0.300 454 H C 2.235 177.021 175.328 -0.903 0.000 1.057 454 H CA 1.972 57.267 56.048 -1.256 0.000 1.370 454 H CB -0.141 28.201 29.762 -2.367 0.000 1.417 454 H HN 0.574 nan 8.280 nan 0.000 0.527 455 T N -2.865 111.396 114.554 -0.488 0.000 3.054 455 T HA 0.175 4.525 4.350 0.000 0.000 0.259 455 T C 1.766 176.426 174.700 -0.066 0.000 1.092 455 T CA 0.856 62.860 62.100 -0.160 0.000 1.121 455 T CB -0.079 68.779 68.868 -0.016 0.000 0.912 455 T HN 0.493 nan 8.240 nan 0.000 0.489 456 G N 1.380 110.116 108.800 -0.105 0.000 2.143 456 G HA2 -0.291 3.669 3.960 0.000 0.000 0.248 456 G HA3 -0.291 3.669 3.960 0.000 0.000 0.248 456 G C -0.056 174.854 174.900 0.017 0.000 0.991 456 G CA 0.288 45.353 45.100 -0.057 0.000 0.689 456 G HN 0.950 nan 8.290 nan 0.000 0.522 457 H N 0.412 119.446 119.070 -0.060 0.000 2.975 457 H HA 0.395 4.951 4.556 -0.000 0.000 0.303 457 H C 0.388 175.702 175.328 -0.022 0.000 1.023 457 H CA 0.035 56.064 56.048 -0.031 0.000 1.473 457 H CB 0.308 30.067 29.762 -0.005 0.000 1.498 457 H HN 0.305 nan 8.280 nan 0.000 0.549 458 R N 6.633 126.942 120.500 -0.317 0.000 2.585 458 R HA 0.152 4.492 4.340 0.000 0.000 0.278 458 R C -2.028 174.083 176.300 -0.315 0.000 1.663 458 R CA -1.474 54.477 56.100 -0.250 0.000 1.592 458 R CB 1.186 31.388 30.300 -0.163 0.000 1.200 458 R HN 0.603 nan 8.270 nan 0.000 0.611 459 P HA -0.050 nan 4.420 nan 0.000 0.240 459 P C -0.226 176.818 177.300 -0.426 0.000 1.190 459 P CA 0.449 63.248 63.100 -0.501 0.000 0.781 459 P CB 0.289 31.596 31.700 -0.657 0.000 0.931 460 F N 1.757 121.668 119.950 -0.066 0.000 2.462 460 F HA 0.221 4.747 4.527 -0.000 0.000 0.354 460 F C 1.103 176.959 175.800 0.092 0.000 1.192 460 F CA -0.212 57.810 58.000 0.036 0.000 1.173 460 F CB -0.036 39.012 39.000 0.079 0.000 1.402 460 F HN -0.187 nan 8.300 nan 0.000 0.595 461 Q N 2.157 122.045 119.800 0.146 0.000 2.279 461 Q HA 0.187 4.527 4.340 0.000 0.000 0.256 461 Q C -0.137 175.971 176.000 0.179 0.000 0.937 461 Q CA -0.624 55.245 55.803 0.111 0.000 0.933 461 Q CB 1.774 30.531 28.738 0.031 0.000 1.189 461 Q HN 0.653 nan 8.270 nan 0.000 0.417 462 C N 3.309 122.740 119.300 0.218 0.000 2.634 462 C HA -0.004 4.456 4.460 0.000 0.000 0.418 462 C C 1.494 176.580 174.990 0.160 0.000 1.373 462 C CA -0.144 59.033 59.018 0.264 0.000 1.756 462 C CB -0.037 27.941 27.740 0.396 0.000 2.589 462 C HN 0.786 nan 8.230 nan 0.000 0.602 463 Q N 2.749 122.629 119.800 0.133 0.000 2.432 463 Q HA 0.033 4.373 4.340 0.000 0.000 0.205 463 Q C 1.509 177.522 176.000 0.022 0.000 0.945 463 Q CA 1.111 56.956 55.803 0.069 0.000 0.924 463 Q CB 0.044 28.820 28.738 0.062 0.000 1.016 463 Q HN 0.767 nan 8.270 nan 0.000 0.503 464 K N -0.536 119.861 120.400 -0.005 0.000 2.358 464 K HA 0.144 4.464 4.320 0.000 0.000 0.200 464 K C 0.758 177.258 176.600 -0.167 0.000 1.030 464 K CA 0.227 56.404 56.287 -0.185 0.000 1.097 464 K CB 0.844 33.044 32.500 -0.500 0.000 0.862 464 K HN 0.252 nan 8.250 nan 0.000 0.534 465 C N -2.312 117.009 119.300 0.034 0.000 3.272 465 C HA 0.384 4.844 4.460 0.000 0.000 0.363 465 C C -0.330 174.713 174.990 0.088 0.000 1.514 465 C CA -0.842 58.235 59.018 0.098 0.000 1.185 465 C CB 0.929 28.822 27.740 0.254 0.000 1.716 465 C HN 0.071 nan 8.230 nan 0.000 0.440 466 D N 0.405 120.840 120.400 0.057 0.000 2.328 466 D HA 0.139 4.779 4.640 0.000 0.000 0.221 466 D C 0.518 176.789 176.300 -0.049 0.000 1.072 466 D CA 0.294 54.297 54.000 0.006 0.000 0.850 466 D CB 0.065 40.861 40.800 -0.006 0.000 0.922 466 D HN 0.327 nan 8.370 nan 0.000 0.516 467 R N 0.770 121.234 120.500 -0.060 0.000 2.539 467 R HA 0.588 4.928 4.340 0.000 0.000 0.275 467 R C 0.100 176.192 176.300 -0.347 0.000 1.077 467 R CA -0.084 55.858 56.100 -0.263 0.000 1.097 467 R CB 1.207 31.286 30.300 -0.369 0.000 1.018 467 R HN -0.070 nan 8.270 nan 0.000 0.483 468 A N 2.406 124.838 122.820 -0.646 0.000 2.527 468 A HA 0.841 5.161 4.320 0.000 0.000 0.293 468 A C -1.367 175.601 177.584 -1.026 0.000 1.117 468 A CA -0.666 51.055 52.037 -0.525 0.000 0.723 468 A CB 1.334 20.196 19.000 -0.231 0.000 1.313 468 A HN 0.513 nan 8.150 nan 0.000 0.411 469 F N -0.434 119.527 119.950 0.019 0.000 2.613 469 F HA 0.432 4.959 4.527 0.000 0.000 0.314 469 F C 1.527 177.396 175.800 0.114 0.000 1.075 469 F CA 0.077 58.110 58.000 0.054 0.000 0.945 469 F CB 2.383 41.422 39.000 0.065 0.000 1.310 469 F HN 0.592 nan 8.300 nan 0.000 0.467 470 S N 0.155 116.001 115.700 0.243 0.000 2.461 470 S HA 0.203 4.673 4.470 0.000 0.000 0.228 470 S C 0.507 175.220 174.600 0.188 0.000 1.005 470 S CA 0.377 58.669 58.200 0.152 0.000 0.942 470 S CB -0.109 63.119 63.200 0.045 0.000 0.776 470 S HN 0.630 nan 8.310 nan 0.000 0.514 471 R N 0.342 120.809 120.500 -0.056 0.000 2.725 471 R HA 0.432 4.772 4.340 0.000 0.000 0.277 471 R C 0.995 176.659 176.300 -1.061 0.000 0.987 471 R CA 0.189 55.944 56.100 -0.576 0.000 0.901 471 R CB 1.583 31.475 30.300 -0.679 0.000 1.207 471 R HN 0.236 nan 8.270 nan 0.000 0.463 472 S N 0.383 115.159 115.700 -1.540 0.000 2.382 472 S HA -0.206 4.264 4.470 0.000 0.000 0.228 472 S C 1.377 175.669 174.600 -0.513 0.000 1.027 472 S CA 1.799 59.323 58.200 -1.128 0.000 0.991 472 S CB -0.245 62.533 63.200 -0.703 0.000 0.823 472 S HN 0.794 nan 8.310 nan 0.000 0.469 473 D N 1.098 121.244 120.400 -0.423 0.000 2.144 473 D HA -0.183 4.457 4.640 0.000 0.000 0.200 473 D C 1.705 177.910 176.300 -0.158 0.000 0.978 473 D CA 1.553 55.408 54.000 -0.242 0.000 0.833 473 D CB -1.225 39.464 40.800 -0.186 0.000 0.961 473 D HN 0.724 nan 8.370 nan 0.000 0.470 474 H N -0.431 118.450 119.070 -0.315 0.000 2.353 474 H HA -0.044 4.512 4.556 -0.000 0.000 0.300 474 H C 2.131 177.035 175.328 -0.708 0.000 1.090 474 H CA 0.864 56.678 56.048 -0.390 0.000 1.327 474 H CB 0.121 29.741 29.762 -0.238 0.000 1.383 474 H HN 0.079 nan 8.280 nan 0.000 0.508 475 L N 1.231 122.147 121.223 -0.512 0.000 2.017 475 L HA -0.104 4.236 4.340 0.000 0.000 0.208 475 L C 2.497 179.202 176.870 -0.275 0.000 1.073 475 L CA 1.813 56.340 54.840 -0.521 0.000 0.745 475 L CB -0.878 41.132 42.059 -0.083 0.000 0.894 475 L HN 0.187 nan 8.230 nan 0.000 0.432 476 A N -0.547 122.155 122.820 -0.198 0.000 1.940 476 A HA -0.171 4.149 4.320 0.000 0.000 0.219 476 A C 2.282 179.773 177.584 -0.156 0.000 1.176 476 A CA 2.056 54.020 52.037 -0.121 0.000 0.631 476 A CB -0.883 18.063 19.000 -0.090 0.000 0.814 476 A HN 0.534 nan 8.150 nan 0.000 0.446 477 L N -1.755 119.351 121.223 -0.194 0.000 2.056 477 L HA -0.167 4.173 4.340 0.000 0.000 0.207 477 L C 2.611 179.312 176.870 -0.281 0.000 1.078 477 L CA 1.668 56.385 54.840 -0.206 0.000 0.749 477 L CB -0.706 41.252 42.059 -0.168 0.000 0.901 477 L HN 0.674 nan 8.230 nan 0.000 0.433 478 H N -0.016 118.799 119.070 -0.425 0.000 2.289 478 H HA -0.257 4.299 4.556 0.000 0.000 0.296 478 H C 2.278 177.371 175.328 -0.392 0.000 1.091 478 H CA 1.972 57.773 56.048 -0.412 0.000 1.274 478 H CB -0.029 29.408 29.762 -0.541 0.000 1.364 478 H HN 0.030 nan 8.280 nan 0.000 0.490 479 M N 0.754 120.085 119.600 -0.449 0.000 2.252 479 M HA -0.208 4.272 4.480 0.000 0.000 0.257 479 M C 1.826 177.610 176.300 -0.860 0.000 1.077 479 M CA 1.631 56.687 55.300 -0.406 0.000 1.066 479 M CB -0.604 31.959 32.600 -0.062 0.000 1.380 479 M HN 0.433 nan 8.290 nan 0.000 0.412 480 K N -0.670 119.116 120.400 -1.024 0.000 2.362 480 K HA -0.096 4.224 4.320 0.000 0.000 0.200 480 K C 1.854 177.805 176.600 -1.082 0.000 1.046 480 K CA 0.645 55.982 56.287 -1.583 0.000 0.952 480 K CB -0.106 31.938 32.500 -0.760 0.000 0.753 480 K HN 0.415 nan 8.250 nan 0.000 0.466 481 R N 0.140 120.138 120.500 -0.836 0.000 2.235 481 R HA -0.052 4.288 4.340 0.000 0.000 0.213 481 R C 1.071 177.055 176.300 -0.526 0.000 1.059 481 R CA 0.771 56.492 56.100 -0.633 0.000 0.997 481 R CB -0.077 29.816 30.300 -0.679 0.000 0.884 481 R HN 0.338 nan 8.270 nan 0.000 0.462 482 H N -0.697 118.154 119.070 -0.365 0.000 2.526 482 H HA 0.127 4.683 4.556 -0.000 0.000 0.274 482 H C 0.210 175.625 175.328 0.145 0.000 0.999 482 H CA -0.070 55.918 56.048 -0.101 0.000 1.157 482 H CB 0.088 29.810 29.762 -0.065 0.000 1.407 482 H HN -0.055 nan 8.280 nan 0.000 0.568 483 F N 0.000 119.955 119.950 0.008 0.000 2.286 483 F HA 0.000 4.527 4.527 0.000 0.000 0.279 483 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 483 F CB 0.000 38.985 39.000 -0.025 0.000 1.145 483 F HN 0.000 nan 8.300 nan 0.000 0.574