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 2djf_1_C DATA FIRST_RESID 372 DATA SEQUENCE PFNPFELTNH AVLLVGYGTD SASGMDYWIV KNSWGTGWGE NGYFRIRRGT DATA SEQUENCE DECAIESIAV AATPIPKL 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 372 P HA 0.000 nan 4.420 nan 0.000 0.216 372 P C 0.000 177.392 177.300 0.154 0.000 1.155 372 P CA 0.000 63.162 63.100 0.103 0.000 0.800 372 P CB 0.000 31.741 31.700 0.069 0.000 0.726 373 F N 2.691 122.653 119.950 0.019 0.000 2.350 373 F HA 0.026 4.550 4.527 -0.006 0.000 0.420 373 F C 0.036 175.855 175.800 0.032 0.000 0.939 373 F CA 0.909 58.924 58.000 0.025 0.000 1.066 373 F CB -0.116 38.897 39.000 0.021 0.000 0.876 373 F HN 0.187 nan 8.300 nan 0.000 0.515 374 N N 7.840 126.375 118.700 -0.274 0.000 2.648 374 N HA 0.236 4.973 4.740 -0.005 0.000 0.261 374 N C -1.763 173.538 175.510 -0.348 0.000 1.138 374 N CA -0.893 51.985 53.050 -0.286 0.000 0.804 374 N CB 1.248 39.678 38.487 -0.094 0.000 1.237 374 N HN 0.335 nan 8.380 nan 0.000 0.532 375 P HA -0.011 nan 4.420 nan 0.000 0.242 375 P C 0.242 177.474 177.300 -0.113 0.000 1.197 375 P CA -0.110 62.757 63.100 -0.389 0.000 0.765 375 P CB -0.090 31.333 31.700 -0.461 0.000 0.936 376 F N 2.348 122.200 119.950 -0.163 0.000 2.578 376 F HA 0.100 4.625 4.527 -0.005 0.000 0.381 376 F C 0.256 176.020 175.800 -0.059 0.000 1.069 376 F CA 0.190 58.135 58.000 -0.092 0.000 1.231 376 F CB 0.428 39.384 39.000 -0.074 0.000 1.086 376 F HN -0.130 nan 8.300 nan 0.000 0.564 377 E N 6.190 125.878 120.200 -0.852 0.000 2.263 377 E HA 0.246 4.593 4.350 -0.005 0.000 0.268 377 E C -1.470 174.577 176.600 -0.922 0.000 0.884 377 E CA -1.239 54.766 56.400 -0.658 0.000 0.766 377 E CB 2.325 31.852 29.700 -0.288 0.000 1.196 377 E HN 0.561 nan 8.360 nan 0.000 0.416 378 L N 3.265 124.112 121.223 -0.625 0.000 2.462 378 L HA 0.191 4.528 4.340 -0.005 0.000 0.272 378 L C -0.192 176.559 176.870 -0.198 0.000 1.166 378 L CA 0.920 55.549 54.840 -0.351 0.000 0.880 378 L CB 0.386 42.444 42.059 -0.002 0.000 1.142 378 L HN 0.691 nan 8.230 nan 0.000 0.473 379 T N 0.767 115.236 114.554 -0.141 0.000 2.901 379 T HA 0.605 4.952 4.350 -0.005 0.000 0.293 379 T C -0.001 174.704 174.700 0.009 0.000 1.084 379 T CA -0.228 61.840 62.100 -0.054 0.000 1.008 379 T CB 1.667 70.492 68.868 -0.072 0.000 1.170 379 T HN 0.659 nan 8.240 nan 0.000 0.509 380 N N -1.440 117.288 118.700 0.047 0.000 2.036 380 N HA 0.115 4.852 4.740 -0.005 0.000 0.228 380 N C -0.485 175.116 175.510 0.151 0.000 1.368 380 N CA -0.429 52.669 53.050 0.081 0.000 0.846 380 N CB 0.121 38.653 38.487 0.075 0.000 1.145 380 N HN 0.883 nan 8.380 nan 0.000 0.502 381 H N -0.131 118.934 119.070 -0.008 0.000 2.966 381 H HA 0.653 5.206 4.556 -0.006 0.000 0.347 381 H C -1.647 173.651 175.328 -0.050 0.000 1.048 381 H CA -0.700 55.334 56.048 -0.023 0.000 1.295 381 H CB 2.124 31.866 29.762 -0.033 0.000 1.744 381 H HN 0.221 nan 8.280 nan 0.000 0.513 382 A N 4.797 127.364 122.820 -0.422 0.000 2.304 382 A HA 0.647 4.964 4.320 -0.005 0.000 0.323 382 A C -0.430 176.852 177.584 -0.503 0.000 1.195 382 A CA -0.288 51.539 52.037 -0.350 0.000 0.826 382 A CB 0.647 19.526 19.000 -0.202 0.000 1.184 382 A HN 0.479 nan 8.150 nan 0.000 0.496 383 V N -0.069 119.641 119.914 -0.340 0.000 3.165 383 V HA 0.832 4.948 4.120 -0.005 0.000 0.309 383 V C -1.153 174.821 176.094 -0.200 0.000 1.267 383 V CA -0.976 61.150 62.300 -0.291 0.000 1.067 383 V CB 1.542 33.247 31.823 -0.196 0.000 1.082 383 V HN 0.993 nan 8.190 nan 0.000 0.451 384 L N 1.614 122.728 121.223 -0.182 0.000 2.325 384 L HA 0.732 5.069 4.340 -0.005 0.000 0.281 384 L C -0.788 176.000 176.870 -0.136 0.000 1.004 384 L CA -0.624 54.129 54.840 -0.145 0.000 0.823 384 L CB 1.285 43.276 42.059 -0.113 0.000 1.236 384 L HN 0.834 nan 8.230 nan 0.000 0.415 385 L N 6.181 127.314 121.223 -0.150 0.000 2.319 385 L HA 0.352 4.689 4.340 -0.005 0.000 0.280 385 L C 0.622 177.469 176.870 -0.037 0.000 1.099 385 L CA 0.552 55.304 54.840 -0.147 0.000 0.828 385 L CB 1.337 43.227 42.059 -0.283 0.000 1.150 385 L HN 0.623 nan 8.230 nan 0.000 0.442 386 V N 2.006 121.946 119.914 0.044 0.000 3.548 386 V HA 0.808 4.925 4.120 -0.005 0.000 0.279 386 V C 0.483 176.630 176.094 0.088 0.000 1.446 386 V CA 0.589 62.937 62.300 0.080 0.000 1.023 386 V CB -0.082 31.826 31.823 0.142 0.000 0.820 386 V HN 0.904 nan 8.190 nan 0.000 0.438 387 G N 0.005 108.899 108.800 0.157 0.000 2.495 387 G HA2 0.609 4.566 3.960 -0.005 0.000 0.294 387 G HA3 0.609 4.566 3.960 -0.005 0.000 0.294 387 G C -1.795 173.306 174.900 0.335 0.000 1.397 387 G CA -0.149 45.031 45.100 0.133 0.000 0.790 387 G HN 0.970 nan 8.290 nan 0.000 0.486 388 Y N -2.149 118.215 120.300 0.107 0.000 2.638 388 Y HA 0.902 5.451 4.550 -0.002 0.000 0.335 388 Y C 0.164 175.854 175.900 -0.349 0.000 1.155 388 Y CA -0.809 57.231 58.100 -0.100 0.000 1.046 388 Y CB 1.438 39.769 38.460 -0.216 0.000 1.303 388 Y HN 1.496 nan 8.280 nan 0.000 0.460 389 G N -0.251 108.142 108.800 -0.679 0.000 2.561 389 G HA2 0.571 4.528 3.960 -0.005 0.000 0.310 389 G HA3 0.571 4.528 3.960 -0.005 0.000 0.310 389 G C -1.855 172.448 174.900 -0.995 0.000 1.292 389 G CA -0.948 43.667 45.100 -0.809 0.000 0.811 389 G HN 0.714 nan 8.290 nan 0.000 0.482 390 T N 0.421 114.677 114.554 -0.496 0.000 2.921 390 T HA 0.457 4.804 4.350 -0.005 0.000 0.297 390 T C -1.482 173.294 174.700 0.125 0.000 1.013 390 T CA -0.399 61.598 62.100 -0.172 0.000 0.990 390 T CB 1.905 70.709 68.868 -0.107 0.000 1.023 390 T HN 0.560 nan 8.240 nan 0.000 0.447 391 D N 1.737 122.283 120.400 0.242 0.000 2.338 391 D HA 0.204 4.841 4.640 -0.005 0.000 0.255 391 D C 1.569 177.922 176.300 0.089 0.000 1.237 391 D CA 0.098 54.217 54.000 0.199 0.000 0.883 391 D CB 0.847 41.741 40.800 0.157 0.000 1.087 391 D HN 0.422 nan 8.370 nan 0.000 0.485 392 S N 3.522 119.262 115.700 0.067 0.000 2.374 392 S HA -0.285 4.182 4.470 -0.005 0.000 0.227 392 S C 1.988 176.603 174.600 0.026 0.000 1.037 392 S CA 1.196 59.417 58.200 0.034 0.000 1.024 392 S CB -0.413 62.803 63.200 0.026 0.000 0.861 392 S HN 0.501 nan 8.310 nan 0.000 0.456 393 A N 2.055 124.891 122.820 0.027 0.000 1.845 393 A HA -0.020 4.297 4.320 -0.005 0.000 0.215 393 A C 2.603 180.198 177.584 0.018 0.000 1.195 393 A CA 2.373 54.420 52.037 0.018 0.000 0.616 393 A CB -1.307 17.701 19.000 0.014 0.000 0.832 393 A HN 1.038 nan 8.150 nan 0.000 0.443 394 S N -2.092 113.623 115.700 0.025 0.000 2.528 394 S HA 0.372 4.839 4.470 -0.005 0.000 0.219 394 S C 1.459 176.073 174.600 0.023 0.000 0.985 394 S CA 1.127 59.341 58.200 0.023 0.000 0.914 394 S CB -0.176 63.040 63.200 0.028 0.000 0.776 394 S HN 2.026 nan 8.310 nan 0.000 0.526 395 G N 1.344 110.159 108.800 0.026 0.000 2.166 395 G HA2 -0.327 3.630 3.960 -0.005 0.000 0.260 395 G HA3 -0.327 3.630 3.960 -0.005 0.000 0.260 395 G C -0.071 174.839 174.900 0.016 0.000 0.986 395 G CA 0.585 45.694 45.100 0.015 0.000 0.683 395 G HN 0.634 nan 8.290 nan 0.000 0.527 396 M N 1.507 121.134 119.600 0.045 0.000 2.162 396 M HA 0.321 4.798 4.480 -0.005 0.000 0.356 396 M C -0.529 175.809 176.300 0.064 0.000 1.303 396 M CA -0.519 54.813 55.300 0.053 0.000 1.116 396 M CB 0.313 32.959 32.600 0.076 0.000 1.632 396 M HN 0.065 nan 8.290 nan 0.000 0.469 397 D N 4.985 125.369 120.400 -0.026 0.000 2.382 397 D HA 0.268 4.905 4.640 -0.005 0.000 0.245 397 D C -1.103 175.151 176.300 -0.076 0.000 1.120 397 D CA 0.650 54.562 54.000 -0.146 0.000 0.890 397 D CB 0.505 41.164 40.800 -0.234 0.000 1.201 397 D HN 0.494 nan 8.370 nan 0.000 0.433 398 Y N -1.559 118.642 120.300 -0.164 0.000 2.615 398 Y HA 0.684 5.230 4.550 -0.008 0.000 0.341 398 Y C -1.316 174.477 175.900 -0.178 0.000 1.089 398 Y CA -1.626 56.393 58.100 -0.134 0.000 1.049 398 Y CB 0.678 39.136 38.460 -0.004 0.000 1.296 398 Y HN 0.299 nan 8.280 nan 0.000 0.470 399 W N 1.855 123.322 121.300 0.278 0.000 2.516 399 W HA 0.752 5.408 4.660 -0.006 0.000 0.343 399 W C -0.924 175.726 176.519 0.217 0.000 1.094 399 W CA -0.876 56.584 57.345 0.192 0.000 1.250 399 W CB 1.627 31.131 29.460 0.073 0.000 1.308 399 W HN 0.337 nan 8.180 nan 0.000 0.588 400 I N 2.992 123.817 120.570 0.424 0.000 2.354 400 I HA 0.419 4.585 4.170 -0.005 0.000 0.292 400 I C -0.618 175.544 176.117 0.075 0.000 0.989 400 I CA -1.025 60.399 61.300 0.207 0.000 1.188 400 I CB 0.893 39.007 38.000 0.190 0.000 1.342 400 I HN -0.028 nan 8.210 nan 0.000 0.457 401 V N 5.932 125.770 119.914 -0.127 0.000 2.686 401 V HA 0.312 4.429 4.120 -0.005 0.000 0.306 401 V C -0.181 175.775 176.094 -0.229 0.000 1.065 401 V CA -0.956 61.134 62.300 -0.350 0.000 0.894 401 V CB 2.059 33.306 31.823 -0.961 0.000 1.004 401 V HN 0.638 nan 8.190 nan 0.000 0.424 402 K N 3.612 123.878 120.400 -0.223 0.000 2.285 402 K HA 0.323 4.640 4.320 -0.005 0.000 0.286 402 K C -0.258 176.154 176.600 -0.314 0.000 1.072 402 K CA -0.305 55.657 56.287 -0.541 0.000 0.913 402 K CB 0.592 32.814 32.500 -0.463 0.000 1.067 402 K HN 0.725 nan 8.250 nan 0.000 0.479 403 N N 0.806 119.353 118.700 -0.256 0.000 2.478 403 N HA 0.166 4.902 4.740 -0.005 0.000 0.275 403 N C -0.529 174.789 175.510 -0.320 0.000 1.221 403 N CA -0.412 52.453 53.050 -0.308 0.000 0.979 403 N CB 1.418 39.627 38.487 -0.464 0.000 1.202 403 N HN 0.538 nan 8.380 nan 0.000 0.564 404 S N -0.209 115.258 115.700 -0.387 0.000 2.661 404 S HA 0.274 4.741 4.470 -0.005 0.000 0.245 404 S C -0.448 174.188 174.600 0.060 0.000 1.117 404 S CA -0.669 57.441 58.200 -0.149 0.000 1.091 404 S CB -0.464 62.678 63.200 -0.097 0.000 0.887 404 S HN 0.530 nan 8.310 nan 0.000 0.491 405 W N 2.155 123.369 121.300 -0.142 0.000 2.862 405 W HA 0.615 5.272 4.660 -0.005 0.000 0.426 405 W C 1.040 177.546 176.519 -0.021 0.000 0.950 405 W CA -0.587 56.661 57.345 -0.161 0.000 2.150 405 W CB -0.425 28.769 29.460 -0.443 0.000 1.161 405 W HN 0.704 nan 8.180 nan 0.000 0.696 406 G N 0.492 109.417 108.800 0.208 0.000 2.746 406 G HA2 -0.259 3.698 3.960 -0.005 0.000 0.685 406 G HA3 -0.259 3.698 3.960 -0.005 0.000 0.685 406 G C 0.812 175.845 174.900 0.222 0.000 1.350 406 G CA -0.126 45.082 45.100 0.181 0.000 0.837 406 G HN 0.133 nan 8.290 nan 0.000 0.564 407 T N -1.822 112.838 114.554 0.175 0.000 3.035 407 T HA 0.220 4.567 4.350 -0.005 0.000 0.268 407 T C 2.392 177.208 174.700 0.194 0.000 1.109 407 T CA 1.719 63.927 62.100 0.181 0.000 1.119 407 T CB 0.050 68.999 68.868 0.134 0.000 0.900 407 T HN 1.780 nan 8.240 nan 0.000 0.503 408 G N 0.038 108.957 108.800 0.198 0.000 2.464 408 G HA2 0.067 4.024 3.960 -0.005 0.000 0.217 408 G HA3 0.067 4.024 3.960 -0.005 0.000 0.217 408 G C 0.263 175.295 174.900 0.221 0.000 1.138 408 G CA -0.549 44.655 45.100 0.173 0.000 0.793 408 G HN 0.651 nan 8.290 nan 0.000 0.539 409 W N 1.527 122.902 121.300 0.124 0.000 2.202 409 W HA 0.439 5.096 4.660 -0.005 0.000 0.332 409 W C 1.146 177.755 176.519 0.149 0.000 1.263 409 W CA 0.789 58.226 57.345 0.152 0.000 1.223 409 W CB 0.675 30.285 29.460 0.251 0.000 1.128 409 W HN 0.576 nan 8.180 nan 0.000 0.573 410 G N 3.471 111.706 108.800 -0.941 0.000 2.594 410 G HA2 -0.345 3.612 3.960 -0.005 0.000 0.297 410 G HA3 -0.345 3.612 3.960 -0.005 0.000 0.297 410 G C -0.406 174.344 174.900 -0.250 0.000 1.273 410 G CA 0.458 45.023 45.100 -0.892 0.000 0.974 410 G HN 0.731 nan 8.290 nan 0.000 0.552 411 E N 2.216 122.369 120.200 -0.078 0.000 1.924 411 E HA 0.316 4.663 4.350 -0.005 0.000 0.261 411 E C 0.248 176.944 176.600 0.161 0.000 1.088 411 E CA -0.140 56.279 56.400 0.033 0.000 0.909 411 E CB -0.158 29.558 29.700 0.027 0.000 1.112 411 E HN 0.470 nan 8.360 nan 0.000 0.425 412 N N 2.145 120.930 118.700 0.141 0.000 2.721 412 N HA -0.244 4.493 4.740 -0.005 0.000 0.249 412 N C 0.791 176.497 175.510 0.327 0.000 1.072 412 N CA 1.188 54.359 53.050 0.202 0.000 0.710 412 N CB -1.144 37.443 38.487 0.165 0.000 0.993 412 N HN 0.927 nan 8.380 nan 0.000 0.547 413 G N -2.386 106.622 108.800 0.347 0.000 2.195 413 G HA2 -0.346 3.611 3.960 -0.005 0.000 0.246 413 G HA3 -0.346 3.611 3.960 -0.005 0.000 0.246 413 G C -0.111 174.974 174.900 0.309 0.000 0.984 413 G CA 0.525 45.848 45.100 0.371 0.000 0.633 413 G HN 0.448 nan 8.290 nan 0.000 0.525 414 Y N -0.022 120.464 120.300 0.310 0.000 2.519 414 Y HA 0.741 5.291 4.550 -0.002 0.000 0.324 414 Y C 0.470 176.610 175.900 0.399 0.000 1.214 414 Y CA -0.894 57.377 58.100 0.285 0.000 1.260 414 Y CB 1.078 39.599 38.460 0.102 0.000 1.311 414 Y HN 0.394 nan 8.280 nan 0.000 0.505 415 F N -1.734 118.422 119.950 0.342 0.000 2.626 415 F HA 0.837 5.361 4.527 -0.004 0.000 0.311 415 F C -1.276 174.634 175.800 0.182 0.000 1.088 415 F CA -1.846 56.275 58.000 0.201 0.000 0.949 415 F CB 1.448 40.605 39.000 0.263 0.000 1.322 415 F HN 0.278 nan 8.300 nan 0.000 0.461 416 R N 2.006 122.630 120.500 0.207 0.000 2.664 416 R HA 0.825 5.162 4.340 -0.005 0.000 0.286 416 R C -1.427 175.044 176.300 0.285 0.000 0.967 416 R CA -1.048 55.115 56.100 0.106 0.000 0.933 416 R CB 2.497 32.700 30.300 -0.163 0.000 1.146 416 R HN 0.930 nan 8.270 nan 0.000 0.468 417 I N 0.237 120.995 120.570 0.314 0.000 2.802 417 I HA 0.339 4.505 4.170 -0.005 0.000 0.298 417 I C -0.641 175.662 176.117 0.310 0.000 1.176 417 I CA -1.125 60.395 61.300 0.366 0.000 1.025 417 I CB 2.164 40.466 38.000 0.503 0.000 1.243 417 I HN 0.522 nan 8.210 nan 0.000 0.424 418 R N 4.941 125.580 120.500 0.232 0.000 2.538 418 R HA 0.101 4.437 4.340 -0.005 0.000 0.282 418 R C -0.383 175.990 176.300 0.122 0.000 1.009 418 R CA 0.199 56.390 56.100 0.151 0.000 1.063 418 R CB 0.489 30.859 30.300 0.117 0.000 0.945 418 R HN 0.573 nan 8.270 nan 0.000 0.414 419 R N 1.959 122.414 120.500 -0.074 0.000 2.532 419 R HA 0.362 4.699 4.340 -0.005 0.000 0.295 419 R C 0.232 176.429 176.300 -0.172 0.000 0.968 419 R CA 0.527 56.436 56.100 -0.319 0.000 0.916 419 R CB 1.442 31.160 30.300 -0.969 0.000 1.124 419 R HN 0.785 nan 8.270 nan 0.000 0.463 420 G N 1.561 110.321 108.800 -0.067 0.000 2.194 420 G HA2 -0.298 3.659 3.960 -0.005 0.000 0.236 420 G HA3 -0.298 3.659 3.960 -0.005 0.000 0.236 420 G C 0.416 175.327 174.900 0.018 0.000 0.987 420 G CA 0.490 45.566 45.100 -0.039 0.000 0.635 420 G HN 0.743 nan 8.290 nan 0.000 0.520 421 T N -2.156 112.430 114.554 0.052 0.000 3.200 421 T HA 0.442 4.789 4.350 -0.005 0.000 0.284 421 T C 0.401 175.147 174.700 0.077 0.000 1.009 421 T CA 0.981 63.114 62.100 0.055 0.000 0.907 421 T CB 0.560 69.456 68.868 0.047 0.000 1.120 421 T HN 0.754 nan 8.240 nan 0.000 0.534 422 D N 1.649 122.113 120.400 0.108 0.000 2.708 422 D HA -0.177 4.460 4.640 -0.005 0.000 0.236 422 D C -0.100 176.259 176.300 0.098 0.000 1.146 422 D CA 0.647 54.709 54.000 0.104 0.000 0.662 422 D CB -1.276 39.562 40.800 0.065 0.000 1.059 422 D HN 0.757 nan 8.370 nan 0.000 0.428 423 E N 0.021 120.301 120.200 0.133 0.000 2.406 423 E HA 0.220 4.567 4.350 -0.005 0.000 0.258 423 E C 0.627 177.298 176.600 0.119 0.000 1.043 423 E CA 0.510 56.986 56.400 0.127 0.000 0.929 423 E CB -0.296 29.502 29.700 0.163 0.000 0.969 423 E HN 0.382 nan 8.360 nan 0.000 0.462 424 C N 3.740 123.091 119.300 0.084 0.000 4.432 424 C HA -0.170 4.287 4.460 -0.005 0.000 0.294 424 C C 1.161 176.176 174.990 0.041 0.000 1.398 424 C CA 0.784 59.841 59.018 0.065 0.000 1.988 424 C CB -2.830 24.962 27.740 0.087 0.000 1.251 424 C HN 1.292 nan 8.230 nan 0.000 0.791 425 A N -1.819 121.018 122.820 0.029 0.000 2.887 425 A HA -0.298 4.019 4.320 -0.005 0.000 0.257 425 A C 0.956 178.539 177.584 -0.002 0.000 1.372 425 A CA 1.322 53.355 52.037 -0.008 0.000 0.879 425 A CB -1.893 17.066 19.000 -0.068 0.000 1.082 425 A HN 1.570 nan 8.150 nan 0.000 0.703 426 I N -0.726 119.869 120.570 0.041 0.000 3.001 426 I HA -0.049 4.118 4.170 -0.005 0.000 0.268 426 I C 1.378 177.469 176.117 -0.042 0.000 1.267 426 I CA 1.730 63.039 61.300 0.014 0.000 1.472 426 I CB -0.023 38.024 38.000 0.079 0.000 1.089 426 I HN 0.481 nan 8.210 nan 0.000 0.468 427 E N -0.969 119.243 120.200 0.020 0.000 2.496 427 E HA 0.059 4.406 4.350 -0.005 0.000 0.202 427 E C 1.382 177.979 176.600 -0.004 0.000 1.021 427 E CA 0.288 56.698 56.400 0.018 0.000 1.015 427 E CB 0.327 30.103 29.700 0.127 0.000 1.102 427 E HN 0.441 nan 8.360 nan 0.000 0.452 428 S N -0.302 115.376 115.700 -0.036 0.000 2.506 428 S HA 0.185 4.652 4.470 -0.005 0.000 0.219 428 S C 1.063 175.628 174.600 -0.057 0.000 1.031 428 S CA -0.284 57.888 58.200 -0.047 0.000 0.911 428 S CB 0.465 63.615 63.200 -0.083 0.000 0.812 428 S HN 0.268 nan 8.310 nan 0.000 0.497 429 I N 1.429 121.956 120.570 -0.071 0.000 2.891 429 I HA 0.450 4.617 4.170 -0.005 0.000 0.327 429 I C -0.085 175.984 176.117 -0.080 0.000 1.479 429 I CA -0.599 60.659 61.300 -0.070 0.000 0.856 429 I CB 0.500 38.452 38.000 -0.079 0.000 1.750 429 I HN 0.324 nan 8.210 nan 0.000 0.575 430 A N 1.328 124.094 122.820 -0.090 0.000 2.511 430 A HA 0.536 4.853 4.320 -0.005 0.000 0.242 430 A C -0.414 177.125 177.584 -0.074 0.000 1.069 430 A CA 0.299 52.272 52.037 -0.108 0.000 0.763 430 A CB 0.456 19.375 19.000 -0.134 0.000 1.001 430 A HN 0.231 nan 8.150 nan 0.000 0.498 431 V N 1.831 121.700 119.914 -0.075 0.000 2.588 431 V HA 0.655 4.772 4.120 -0.005 0.000 0.304 431 V C 0.318 176.382 176.094 -0.050 0.000 1.042 431 V CA -0.116 62.152 62.300 -0.052 0.000 0.877 431 V CB 1.639 33.432 31.823 -0.049 0.000 0.996 431 V HN 1.264 nan 8.190 nan 0.000 0.425 432 A N 3.771 126.570 122.820 -0.036 0.000 2.337 432 A HA 1.013 5.330 4.320 -0.005 0.000 0.329 432 A C -0.224 177.347 177.584 -0.022 0.000 1.146 432 A CA -0.155 51.865 52.037 -0.029 0.000 0.800 432 A CB 1.579 20.566 19.000 -0.022 0.000 1.220 432 A HN 1.508 nan 8.150 nan 0.000 0.472 433 A N 1.068 123.876 122.820 -0.020 0.000 2.515 433 A HA 0.791 5.108 4.320 -0.005 0.000 0.298 433 A C -0.442 177.135 177.584 -0.012 0.000 1.059 433 A CA -0.463 51.565 52.037 -0.015 0.000 0.698 433 A CB 1.324 20.314 19.000 -0.017 0.000 1.289 433 A HN 0.777 nan 8.150 nan 0.000 0.404 434 T N 4.303 118.852 114.554 -0.008 0.000 2.788 434 T HA 0.608 4.954 4.350 -0.005 0.000 0.296 434 T C -2.150 172.546 174.700 -0.005 0.000 1.009 434 T CA -0.602 61.495 62.100 -0.006 0.000 0.949 434 T CB 0.719 69.584 68.868 -0.004 0.000 0.946 434 T HN 0.654 nan 8.240 nan 0.000 0.453 435 P HA 0.464 nan 4.420 nan 0.000 0.277 435 P C -0.815 176.483 177.300 -0.003 0.000 1.240 435 P CA -0.599 62.498 63.100 -0.005 0.000 0.798 435 P CB 1.086 32.783 31.700 -0.005 0.000 0.979 436 I N 3.216 123.785 120.570 -0.002 0.000 2.307 436 I HA 0.219 4.386 4.170 -0.005 0.000 0.289 436 I C -1.654 174.463 176.117 -0.001 0.000 1.021 436 I CA -1.900 59.399 61.300 -0.001 0.000 1.224 436 I CB 0.689 38.689 38.000 -0.001 0.000 1.376 436 I HN 0.263 nan 8.210 nan 0.000 0.470 437 P HA 0.220 nan 4.420 nan 0.000 0.273 437 P C -0.358 176.942 177.300 0.000 0.000 1.250 437 P CA -0.588 62.512 63.100 0.000 0.000 0.793 437 P CB 0.531 32.232 31.700 0.001 0.000 1.011 438 K N 0.072 120.473 120.400 0.001 0.000 2.286 438 K HA 0.143 4.460 4.320 -0.005 0.000 0.256 438 K C 0.581 177.182 176.600 0.001 0.000 0.999 438 K CA -0.382 55.906 56.287 0.001 0.000 0.908 438 K CB -0.003 32.498 32.500 0.001 0.000 0.981 438 K HN 0.305 nan 8.250 nan 0.000 0.500 439 L N 0.000 121.224 121.223 0.001 0.000 0.000 439 L HA 0.000 4.337 4.340 -0.005 0.000 0.000 439 L CA 0.000 54.841 54.840 0.001 0.000 0.000 439 L CB 0.000 42.060 42.059 0.001 0.000 0.000 439 L HN 0.000 nan 8.230 nan 0.000 0.000