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 2djg_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 0.000 177.386 177.300 0.143 0.000 1.155 372 P CA 0.000 63.157 63.100 0.096 0.000 0.800 372 P CB 0.000 31.742 31.700 0.069 0.000 0.726 373 F N 2.371 122.333 119.950 0.019 0.000 2.473 373 F HA 0.198 4.722 4.527 -0.006 0.000 0.405 373 F C 0.064 175.882 175.800 0.030 0.000 0.988 373 F CA 0.666 58.681 58.000 0.024 0.000 1.096 373 F CB -0.201 38.811 39.000 0.020 0.000 0.944 373 F HN 0.211 nan 8.300 nan 0.000 0.530 374 N N 7.737 126.239 118.700 -0.330 0.000 2.675 374 N HA 0.263 5.000 4.740 -0.005 0.000 0.254 374 N C -1.891 173.420 175.510 -0.331 0.000 1.224 374 N CA -0.968 51.886 53.050 -0.328 0.000 0.777 374 N CB 1.077 39.496 38.487 -0.113 0.000 1.256 374 N HN 0.341 nan 8.380 nan 0.000 0.531 375 P HA 0.013 nan 4.420 nan 0.000 0.242 375 P C 0.251 177.512 177.300 -0.066 0.000 1.197 375 P CA -0.170 62.746 63.100 -0.306 0.000 0.765 375 P CB -0.145 31.337 31.700 -0.365 0.000 0.936 376 F N 2.440 122.307 119.950 -0.138 0.000 2.608 376 F HA 0.056 4.580 4.527 -0.005 0.000 0.380 376 F C 0.251 176.025 175.800 -0.042 0.000 1.083 376 F CA 0.309 58.264 58.000 -0.075 0.000 1.266 376 F CB 0.426 39.386 39.000 -0.066 0.000 1.076 376 F HN -0.108 nan 8.300 nan 0.000 0.574 377 E N 6.132 125.841 120.200 -0.819 0.000 2.275 377 E HA 0.256 4.603 4.350 -0.005 0.000 0.270 377 E C -1.480 174.533 176.600 -0.979 0.000 0.882 377 E CA -1.294 54.712 56.400 -0.656 0.000 0.758 377 E CB 2.269 31.807 29.700 -0.270 0.000 1.195 377 E HN 0.531 nan 8.360 nan 0.000 0.419 378 L N 3.204 124.049 121.223 -0.630 0.000 2.455 378 L HA 0.194 4.531 4.340 -0.005 0.000 0.272 378 L C -0.249 176.501 176.870 -0.200 0.000 1.174 378 L CA 0.934 55.572 54.840 -0.337 0.000 0.869 378 L CB 0.325 42.407 42.059 0.038 0.000 1.130 378 L HN 0.708 nan 8.230 nan 0.000 0.474 379 T N 0.912 115.381 114.554 -0.141 0.000 2.883 379 T HA 0.605 4.952 4.350 -0.005 0.000 0.296 379 T C -0.027 174.680 174.700 0.012 0.000 1.117 379 T CA -0.291 61.777 62.100 -0.054 0.000 1.006 379 T CB 1.652 70.476 68.868 -0.074 0.000 1.191 379 T HN 0.649 nan 8.240 nan 0.000 0.508 380 N N -1.184 117.546 118.700 0.051 0.000 2.142 380 N HA 0.125 4.862 4.740 -0.005 0.000 0.233 380 N C -0.561 175.046 175.510 0.162 0.000 1.335 380 N CA -0.458 52.643 53.050 0.086 0.000 0.837 380 N CB 0.083 38.618 38.487 0.079 0.000 1.238 380 N HN 0.901 nan 8.380 nan 0.000 0.501 381 H N -0.235 118.833 119.070 -0.004 0.000 3.099 381 H HA 0.589 5.142 4.556 -0.006 0.000 0.342 381 H C -1.705 173.596 175.328 -0.045 0.000 1.054 381 H CA -0.559 55.480 56.048 -0.016 0.000 1.328 381 H CB 2.101 31.852 29.762 -0.020 0.000 1.876 381 H HN 0.232 nan 8.280 nan 0.000 0.495 382 A N 4.424 126.983 122.820 -0.436 0.000 2.317 382 A HA 0.703 5.019 4.320 -0.005 0.000 0.327 382 A C -0.373 176.923 177.584 -0.479 0.000 1.178 382 A CA -0.202 51.631 52.037 -0.339 0.000 0.817 382 A CB 0.825 19.704 19.000 -0.202 0.000 1.189 382 A HN 0.480 nan 8.150 nan 0.000 0.489 383 V N -0.330 119.404 119.914 -0.300 0.000 3.112 383 V HA 0.821 4.937 4.120 -0.005 0.000 0.310 383 V C -1.186 174.803 176.094 -0.174 0.000 1.364 383 V CA -0.941 61.208 62.300 -0.251 0.000 1.058 383 V CB 1.462 33.196 31.823 -0.147 0.000 1.079 383 V HN 1.026 nan 8.190 nan 0.000 0.463 384 L N 1.484 122.614 121.223 -0.156 0.000 2.325 384 L HA 0.739 5.076 4.340 -0.005 0.000 0.281 384 L C -0.802 175.999 176.870 -0.116 0.000 1.004 384 L CA -0.609 54.156 54.840 -0.125 0.000 0.823 384 L CB 1.283 43.285 42.059 -0.096 0.000 1.236 384 L HN 0.823 nan 8.230 nan 0.000 0.415 385 L N 6.136 127.279 121.223 -0.133 0.000 2.319 385 L HA 0.361 4.698 4.340 -0.005 0.000 0.280 385 L C 0.610 177.463 176.870 -0.030 0.000 1.099 385 L CA 0.534 55.294 54.840 -0.133 0.000 0.828 385 L CB 1.334 43.231 42.059 -0.270 0.000 1.150 385 L HN 0.630 nan 8.230 nan 0.000 0.442 386 V N 1.822 121.765 119.914 0.048 0.000 3.548 386 V HA 0.788 4.905 4.120 -0.005 0.000 0.279 386 V C 0.505 176.648 176.094 0.083 0.000 1.446 386 V CA 0.553 62.899 62.300 0.077 0.000 1.023 386 V CB -0.095 31.805 31.823 0.129 0.000 0.820 386 V HN 0.878 nan 8.190 nan 0.000 0.438 387 G N -0.010 108.883 108.800 0.156 0.000 2.550 387 G HA2 0.632 4.589 3.960 -0.005 0.000 0.293 387 G HA3 0.632 4.589 3.960 -0.005 0.000 0.293 387 G C -1.816 173.290 174.900 0.343 0.000 1.402 387 G CA -0.174 45.008 45.100 0.136 0.000 0.784 387 G HN 0.900 nan 8.290 nan 0.000 0.482 388 Y N -2.072 118.287 120.300 0.097 0.000 2.625 388 Y HA 0.903 5.451 4.550 -0.002 0.000 0.338 388 Y C 0.118 175.805 175.900 -0.356 0.000 1.123 388 Y CA -0.896 57.136 58.100 -0.113 0.000 1.046 388 Y CB 1.501 39.831 38.460 -0.217 0.000 1.299 388 Y HN 1.485 nan 8.280 nan 0.000 0.464 389 G N -0.265 108.162 108.800 -0.623 0.000 2.548 389 G HA2 0.557 4.513 3.960 -0.005 0.000 0.301 389 G HA3 0.557 4.513 3.960 -0.005 0.000 0.301 389 G C -1.903 172.370 174.900 -1.046 0.000 1.349 389 G CA -0.953 43.650 45.100 -0.830 0.000 0.792 389 G HN 0.723 nan 8.290 nan 0.000 0.481 390 T N 0.397 114.642 114.554 -0.515 0.000 2.991 390 T HA 0.432 4.779 4.350 -0.005 0.000 0.303 390 T C -1.295 173.488 174.700 0.138 0.000 1.015 390 T CA -0.429 61.571 62.100 -0.167 0.000 1.007 390 T CB 1.857 70.661 68.868 -0.108 0.000 1.034 390 T HN 0.630 nan 8.240 nan 0.000 0.446 391 D N 1.788 122.351 120.400 0.272 0.000 2.401 391 D HA 0.203 4.839 4.640 -0.005 0.000 0.254 391 D C 1.494 177.850 176.300 0.094 0.000 1.192 391 D CA 0.340 54.465 54.000 0.207 0.000 0.885 391 D CB 0.939 41.830 40.800 0.151 0.000 1.147 391 D HN 0.363 nan 8.370 nan 0.000 0.478 392 S N 3.551 119.294 115.700 0.072 0.000 2.380 392 S HA -0.333 4.133 4.470 -0.005 0.000 0.229 392 S C 1.941 176.557 174.600 0.027 0.000 1.050 392 S CA 1.906 60.128 58.200 0.038 0.000 1.100 392 S CB -0.458 62.759 63.200 0.029 0.000 0.984 392 S HN 0.630 nan 8.310 nan 0.000 0.434 393 A N 1.161 123.997 122.820 0.026 0.000 1.835 393 A HA -0.046 4.271 4.320 -0.005 0.000 0.215 393 A C 2.558 180.153 177.584 0.018 0.000 1.199 393 A CA 2.580 54.627 52.037 0.017 0.000 0.615 393 A CB -1.364 17.644 19.000 0.013 0.000 0.838 393 A HN 0.979 nan 8.150 nan 0.000 0.444 394 S N -1.769 113.946 115.700 0.024 0.000 2.489 394 S HA 0.319 4.786 4.470 -0.005 0.000 0.228 394 S C 1.568 176.181 174.600 0.022 0.000 0.995 394 S CA 1.195 59.409 58.200 0.023 0.000 0.934 394 S CB -0.464 62.753 63.200 0.028 0.000 0.771 394 S HN 2.040 nan 8.310 nan 0.000 0.522 395 G N 0.754 109.569 108.800 0.025 0.000 2.166 395 G HA2 -0.333 3.624 3.960 -0.005 0.000 0.260 395 G HA3 -0.333 3.624 3.960 -0.005 0.000 0.260 395 G C -0.049 174.861 174.900 0.018 0.000 0.986 395 G CA 0.560 45.669 45.100 0.015 0.000 0.683 395 G HN 0.632 nan 8.290 nan 0.000 0.527 396 M N 2.089 121.717 119.600 0.047 0.000 2.184 396 M HA 0.461 4.938 4.480 -0.005 0.000 0.351 396 M C -0.136 176.209 176.300 0.076 0.000 1.395 396 M CA -0.843 54.492 55.300 0.059 0.000 1.117 396 M CB 0.434 33.082 32.600 0.080 0.000 1.708 396 M HN 0.109 nan 8.290 nan 0.000 0.468 397 D N 4.861 125.250 120.400 -0.017 0.000 2.345 397 D HA 0.330 4.967 4.640 -0.005 0.000 0.247 397 D C -1.112 175.142 176.300 -0.077 0.000 1.108 397 D CA 0.655 54.569 54.000 -0.143 0.000 0.894 397 D CB 0.397 41.061 40.800 -0.227 0.000 1.203 397 D HN 0.583 nan 8.370 nan 0.000 0.430 398 Y N -1.608 118.582 120.300 -0.184 0.000 2.625 398 Y HA 0.672 5.217 4.550 -0.008 0.000 0.338 398 Y C -1.456 174.323 175.900 -0.201 0.000 1.123 398 Y CA -1.613 56.396 58.100 -0.151 0.000 1.046 398 Y CB 0.680 39.133 38.460 -0.012 0.000 1.299 398 Y HN 0.307 nan 8.280 nan 0.000 0.464 399 W N 1.900 123.370 121.300 0.283 0.000 2.578 399 W HA 0.764 5.420 4.660 -0.006 0.000 0.346 399 W C -0.942 175.710 176.519 0.222 0.000 1.075 399 W CA -0.905 56.556 57.345 0.193 0.000 1.233 399 W CB 1.749 31.260 29.460 0.085 0.000 1.358 399 W HN 0.346 nan 8.180 nan 0.000 0.574 400 I N 3.061 123.889 120.570 0.430 0.000 2.354 400 I HA 0.423 4.590 4.170 -0.005 0.000 0.292 400 I C -0.573 175.588 176.117 0.074 0.000 0.989 400 I CA -1.023 60.405 61.300 0.212 0.000 1.188 400 I CB 0.866 38.977 38.000 0.186 0.000 1.342 400 I HN -0.027 nan 8.210 nan 0.000 0.457 401 V N 5.879 125.707 119.914 -0.143 0.000 2.638 401 V HA 0.319 4.436 4.120 -0.005 0.000 0.306 401 V C -0.178 175.773 176.094 -0.238 0.000 1.052 401 V CA -0.967 61.119 62.300 -0.357 0.000 0.885 401 V CB 2.057 33.293 31.823 -0.978 0.000 0.999 401 V HN 0.637 nan 8.190 nan 0.000 0.424 402 K N 3.579 123.862 120.400 -0.195 0.000 2.285 402 K HA 0.317 4.634 4.320 -0.005 0.000 0.286 402 K C -0.294 176.123 176.600 -0.305 0.000 1.072 402 K CA -0.311 55.657 56.287 -0.531 0.000 0.913 402 K CB 0.586 32.853 32.500 -0.390 0.000 1.067 402 K HN 0.724 nan 8.250 nan 0.000 0.479 403 N N 0.756 119.306 118.700 -0.251 0.000 2.447 403 N HA 0.164 4.900 4.740 -0.005 0.000 0.271 403 N C -0.516 174.808 175.510 -0.311 0.000 1.226 403 N CA -0.359 52.508 53.050 -0.304 0.000 0.980 403 N CB 1.363 39.546 38.487 -0.506 0.000 1.206 403 N HN 0.543 nan 8.380 nan 0.000 0.558 404 S N -0.214 115.273 115.700 -0.355 0.000 2.592 404 S HA 0.279 4.746 4.470 -0.005 0.000 0.243 404 S C -0.414 174.222 174.600 0.061 0.000 1.160 404 S CA -0.678 57.444 58.200 -0.131 0.000 1.145 404 S CB -0.457 62.693 63.200 -0.083 0.000 0.909 404 S HN 0.533 nan 8.310 nan 0.000 0.487 405 W N 2.057 123.271 121.300 -0.142 0.000 2.771 405 W HA 0.605 5.262 4.660 -0.005 0.000 0.412 405 W C 1.066 177.575 176.519 -0.016 0.000 0.965 405 W CA -0.535 56.711 57.345 -0.165 0.000 2.045 405 W CB -0.441 28.742 29.460 -0.461 0.000 1.176 405 W HN 0.713 nan 8.180 nan 0.000 0.634 406 G N 0.632 109.555 108.800 0.203 0.000 2.795 406 G HA2 -0.266 3.691 3.960 -0.005 0.000 0.664 406 G HA3 -0.266 3.691 3.960 -0.005 0.000 0.664 406 G C 0.795 175.827 174.900 0.220 0.000 1.381 406 G CA -0.029 45.176 45.100 0.175 0.000 0.853 406 G HN 0.135 nan 8.290 nan 0.000 0.545 407 T N -2.002 112.658 114.554 0.177 0.000 3.088 407 T HA 0.281 4.628 4.350 -0.005 0.000 0.259 407 T C 2.417 177.232 174.700 0.192 0.000 1.122 407 T CA 1.568 63.777 62.100 0.182 0.000 1.095 407 T CB 0.111 69.060 68.868 0.135 0.000 0.930 407 T HN 1.794 nan 8.240 nan 0.000 0.508 408 G N 0.362 109.280 108.800 0.197 0.000 2.408 408 G HA2 -0.034 3.923 3.960 -0.005 0.000 0.217 408 G HA3 -0.034 3.923 3.960 -0.005 0.000 0.217 408 G C 0.302 175.329 174.900 0.212 0.000 1.150 408 G CA -0.372 44.830 45.100 0.171 0.000 0.776 408 G HN 0.649 nan 8.290 nan 0.000 0.542 409 W N 1.836 123.208 121.300 0.120 0.000 2.190 409 W HA 0.418 5.074 4.660 -0.005 0.000 0.330 409 W C 1.135 177.739 176.519 0.142 0.000 1.299 409 W CA 1.068 58.504 57.345 0.151 0.000 1.215 409 W CB 0.506 30.117 29.460 0.252 0.000 1.147 409 W HN 0.657 nan 8.180 nan 0.000 0.563 410 G N 3.889 112.163 108.800 -0.878 0.000 2.574 410 G HA2 -0.335 3.622 3.960 -0.005 0.000 0.286 410 G HA3 -0.335 3.622 3.960 -0.005 0.000 0.286 410 G C -0.368 174.379 174.900 -0.255 0.000 1.212 410 G CA 0.324 44.888 45.100 -0.893 0.000 0.979 410 G HN 0.687 nan 8.290 nan 0.000 0.557 411 E N 2.219 122.376 120.200 -0.072 0.000 2.026 411 E HA 0.327 4.673 4.350 -0.005 0.000 0.253 411 E C 0.193 176.891 176.600 0.163 0.000 1.056 411 E CA -0.187 56.236 56.400 0.037 0.000 0.927 411 E CB -0.171 29.552 29.700 0.038 0.000 1.172 411 E HN 0.463 nan 8.360 nan 0.000 0.445 412 N N 1.827 120.610 118.700 0.139 0.000 2.727 412 N HA -0.228 4.509 4.740 -0.005 0.000 0.249 412 N C 0.740 176.434 175.510 0.306 0.000 1.048 412 N CA 1.249 54.418 53.050 0.197 0.000 0.714 412 N CB -1.251 37.339 38.487 0.171 0.000 0.959 412 N HN 0.893 nan 8.380 nan 0.000 0.544 413 G N -2.543 106.447 108.800 0.317 0.000 2.175 413 G HA2 -0.344 3.613 3.960 -0.005 0.000 0.244 413 G HA3 -0.344 3.613 3.960 -0.005 0.000 0.244 413 G C -0.143 174.900 174.900 0.239 0.000 0.982 413 G CA 0.493 45.791 45.100 0.330 0.000 0.641 413 G HN 0.455 nan 8.290 nan 0.000 0.527 414 Y N -0.157 120.326 120.300 0.304 0.000 2.568 414 Y HA 0.750 5.299 4.550 -0.002 0.000 0.327 414 Y C 0.409 176.533 175.900 0.373 0.000 1.163 414 Y CA -0.886 57.371 58.100 0.261 0.000 1.219 414 Y CB 1.257 39.769 38.460 0.086 0.000 1.308 414 Y HN 0.393 nan 8.280 nan 0.000 0.503 415 F N -1.748 118.400 119.950 0.329 0.000 2.626 415 F HA 0.820 5.345 4.527 -0.004 0.000 0.311 415 F C -1.297 174.614 175.800 0.185 0.000 1.088 415 F CA -1.818 56.299 58.000 0.196 0.000 0.949 415 F CB 1.405 40.559 39.000 0.256 0.000 1.322 415 F HN 0.267 nan 8.300 nan 0.000 0.461 416 R N 2.055 122.669 120.500 0.189 0.000 2.604 416 R HA 0.824 5.161 4.340 -0.005 0.000 0.287 416 R C -1.367 175.103 176.300 0.283 0.000 0.970 416 R CA -1.039 55.121 56.100 0.100 0.000 0.946 416 R CB 2.399 32.589 30.300 -0.184 0.000 1.127 416 R HN 0.921 nan 8.270 nan 0.000 0.473 417 I N 0.655 121.415 120.570 0.316 0.000 2.827 417 I HA 0.341 4.508 4.170 -0.005 0.000 0.298 417 I C -0.512 175.789 176.117 0.307 0.000 1.235 417 I CA -1.041 60.476 61.300 0.362 0.000 1.021 417 I CB 1.969 40.273 38.000 0.506 0.000 1.259 417 I HN 0.527 nan 8.210 nan 0.000 0.427 418 R N 4.521 125.156 120.500 0.225 0.000 2.638 418 R HA 0.098 4.434 4.340 -0.005 0.000 0.268 418 R C -0.314 176.056 176.300 0.118 0.000 1.006 418 R CA 0.136 56.324 56.100 0.146 0.000 1.088 418 R CB 0.348 30.715 30.300 0.111 0.000 0.950 418 R HN 0.493 nan 8.270 nan 0.000 0.419 419 R N 0.257 120.707 120.500 -0.083 0.000 2.670 419 R HA 0.376 4.713 4.340 -0.005 0.000 0.289 419 R C 0.276 176.469 176.300 -0.179 0.000 0.965 419 R CA 0.466 56.364 56.100 -0.337 0.000 0.899 419 R CB 1.600 31.285 30.300 -1.027 0.000 1.173 419 R HN 0.744 nan 8.270 nan 0.000 0.456 420 G N 1.625 110.388 108.800 -0.060 0.000 2.195 420 G HA2 -0.294 3.663 3.960 -0.005 0.000 0.224 420 G HA3 -0.294 3.663 3.960 -0.005 0.000 0.224 420 G C 0.421 175.331 174.900 0.018 0.000 0.990 420 G CA 0.411 45.486 45.100 -0.042 0.000 0.639 420 G HN 0.738 nan 8.290 nan 0.000 0.514 421 T N -1.944 112.640 114.554 0.050 0.000 3.132 421 T HA 0.441 4.788 4.350 -0.005 0.000 0.274 421 T C 0.439 175.187 174.700 0.080 0.000 1.011 421 T CA 0.977 63.111 62.100 0.056 0.000 0.899 421 T CB 0.560 69.456 68.868 0.046 0.000 1.089 421 T HN 0.763 nan 8.240 nan 0.000 0.543 422 D N 1.641 122.109 120.400 0.114 0.000 2.708 422 D HA -0.176 4.461 4.640 -0.005 0.000 0.236 422 D C -0.108 176.254 176.300 0.104 0.000 1.146 422 D CA 0.610 54.676 54.000 0.111 0.000 0.662 422 D CB -1.308 39.536 40.800 0.073 0.000 1.059 422 D HN 0.729 nan 8.370 nan 0.000 0.428 423 E N 0.031 120.313 120.200 0.137 0.000 2.498 423 E HA 0.179 4.525 4.350 -0.005 0.000 0.252 423 E C 0.619 177.291 176.600 0.120 0.000 1.025 423 E CA 0.629 57.107 56.400 0.130 0.000 0.938 423 E CB -0.294 29.505 29.700 0.166 0.000 0.947 423 E HN 0.389 nan 8.360 nan 0.000 0.478 424 C N 3.738 123.089 119.300 0.085 0.000 4.356 424 C HA -0.172 4.284 4.460 -0.005 0.000 0.296 424 C C 1.200 176.216 174.990 0.044 0.000 1.424 424 C CA 0.840 59.898 59.018 0.066 0.000 2.000 424 C CB -2.837 24.953 27.740 0.084 0.000 1.262 424 C HN 1.288 nan 8.230 nan 0.000 0.789 425 A N -1.843 120.997 122.820 0.032 0.000 2.861 425 A HA -0.308 4.008 4.320 -0.005 0.000 0.261 425 A C 1.026 178.611 177.584 0.002 0.000 1.351 425 A CA 1.405 53.440 52.037 -0.003 0.000 0.904 425 A CB -1.881 17.083 19.000 -0.061 0.000 1.076 425 A HN 1.529 nan 8.150 nan 0.000 0.729 426 I N -0.535 120.063 120.570 0.045 0.000 2.756 426 I HA -0.089 4.078 4.170 -0.005 0.000 0.262 426 I C 1.434 177.531 176.117 -0.033 0.000 1.225 426 I CA 1.856 63.168 61.300 0.020 0.000 1.472 426 I CB -0.030 38.020 38.000 0.085 0.000 1.094 426 I HN 0.487 nan 8.210 nan 0.000 0.454 427 E N -0.890 119.329 120.200 0.031 0.000 2.411 427 E HA 0.043 4.389 4.350 -0.005 0.000 0.204 427 E C 1.395 177.995 176.600 0.001 0.000 1.059 427 E CA 0.317 56.731 56.400 0.024 0.000 1.112 427 E CB 0.231 30.009 29.700 0.130 0.000 1.168 427 E HN 0.448 nan 8.360 nan 0.000 0.445 428 S N -0.317 115.364 115.700 -0.031 0.000 2.506 428 S HA 0.183 4.650 4.470 -0.005 0.000 0.219 428 S C 1.028 175.597 174.600 -0.052 0.000 1.031 428 S CA -0.286 57.889 58.200 -0.041 0.000 0.911 428 S CB 0.513 63.668 63.200 -0.075 0.000 0.812 428 S HN 0.285 nan 8.310 nan 0.000 0.497 429 I N 1.312 121.841 120.570 -0.067 0.000 3.013 429 I HA 0.423 4.590 4.170 -0.005 0.000 0.321 429 I C -0.217 175.853 176.117 -0.078 0.000 1.497 429 I CA -0.518 60.742 61.300 -0.068 0.000 0.862 429 I CB 0.539 38.492 38.000 -0.080 0.000 1.654 429 I HN 0.337 nan 8.210 nan 0.000 0.609 430 A N 1.361 124.129 122.820 -0.086 0.000 2.440 430 A HA 0.617 4.934 4.320 -0.005 0.000 0.251 430 A C -0.476 177.066 177.584 -0.071 0.000 1.089 430 A CA 0.145 52.119 52.037 -0.104 0.000 0.779 430 A CB 0.615 19.535 19.000 -0.133 0.000 1.022 430 A HN 0.207 nan 8.150 nan 0.000 0.492 431 V N 1.685 121.556 119.914 -0.071 0.000 2.588 431 V HA 0.676 4.793 4.120 -0.005 0.000 0.304 431 V C 0.314 176.380 176.094 -0.048 0.000 1.042 431 V CA -0.176 62.093 62.300 -0.050 0.000 0.877 431 V CB 1.658 33.453 31.823 -0.047 0.000 0.996 431 V HN 1.249 nan 8.190 nan 0.000 0.425 432 A N 3.596 126.395 122.820 -0.034 0.000 2.337 432 A HA 1.015 5.332 4.320 -0.005 0.000 0.329 432 A C -0.245 177.327 177.584 -0.021 0.000 1.146 432 A CA -0.167 51.853 52.037 -0.028 0.000 0.800 432 A CB 1.604 20.592 19.000 -0.021 0.000 1.220 432 A HN 1.515 nan 8.150 nan 0.000 0.472 433 A N 1.002 123.810 122.820 -0.019 0.000 2.539 433 A HA 0.798 5.115 4.320 -0.005 0.000 0.296 433 A C -0.432 177.145 177.584 -0.011 0.000 1.073 433 A CA -0.474 51.554 52.037 -0.014 0.000 0.700 433 A CB 1.304 20.294 19.000 -0.016 0.000 1.296 433 A HN 0.782 nan 8.150 nan 0.000 0.405 434 T N 4.153 118.703 114.554 -0.008 0.000 2.770 434 T HA 0.598 4.945 4.350 -0.005 0.000 0.297 434 T C -2.181 172.516 174.700 -0.005 0.000 0.997 434 T CA -0.614 61.482 62.100 -0.006 0.000 0.949 434 T CB 0.634 69.499 68.868 -0.004 0.000 0.941 434 T HN 0.633 nan 8.240 nan 0.000 0.457 435 P HA 0.418 nan 4.420 nan 0.000 0.274 435 P C -0.718 176.581 177.300 -0.003 0.000 1.231 435 P CA -0.572 62.526 63.100 -0.004 0.000 0.790 435 P CB 0.874 32.571 31.700 -0.004 0.000 0.951 436 I N 3.309 123.878 120.570 -0.002 0.000 2.291 436 I HA 0.209 4.376 4.170 -0.005 0.000 0.290 436 I C -1.609 174.507 176.117 -0.001 0.000 1.050 436 I CA -1.873 59.426 61.300 -0.001 0.000 1.245 436 I CB 0.495 38.495 38.000 -0.001 0.000 1.405 436 I HN 0.259 nan 8.210 nan 0.000 0.478 437 P HA 0.197 nan 4.420 nan 0.000 0.273 437 P C -0.357 176.944 177.300 0.000 0.000 1.250 437 P CA -0.572 62.528 63.100 0.000 0.000 0.793 437 P CB 0.520 32.221 31.700 0.001 0.000 1.011 438 K N 0.141 120.542 120.400 0.001 0.000 2.336 438 K HA 0.123 4.440 4.320 -0.005 0.000 0.262 438 K C 0.655 177.256 176.600 0.001 0.000 0.992 438 K CA -0.345 55.943 56.287 0.001 0.000 0.927 438 K CB 0.093 32.594 32.500 0.001 0.000 0.956 438 K HN 0.332 nan 8.250 nan 0.000 0.495 439 L N 0.000 121.223 121.223 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 54.840 54.840 0.001 0.000 0.000 439 L CB 0.000 42.059 42.059 0.001 0.000 0.000 439 L HN 0.000 nan 8.230 nan 0.000 0.000