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 2iyb_1_E DATA FIRST_RESID 358 DATA SEQUENCE AVVCQGCHNA IDPEVQRVTY NNFSWHASTE CFLCSCCSKC LIGQKFMPVE DATA SEQUENCE GMVFCSVECK KRMS 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 358 A HA 0.000 nan 4.320 nan 0.000 0.244 358 A C 0.000 177.543 177.584 -0.069 0.000 1.274 358 A CA 0.000 52.006 52.037 -0.051 0.000 0.836 358 A CB 0.000 18.975 19.000 -0.042 0.000 0.831 359 V N 1.605 121.466 119.914 -0.087 0.000 2.919 359 V HA 0.761 4.881 4.120 -0.000 0.000 0.316 359 V C 0.123 176.133 176.094 -0.139 0.000 1.077 359 V CA -0.867 61.365 62.300 -0.112 0.000 0.977 359 V CB 1.989 33.740 31.823 -0.121 0.000 1.039 359 V HN 0.786 nan 8.190 nan 0.000 0.441 360 V N 1.106 120.927 119.914 -0.156 0.000 2.483 360 V HA 0.329 4.449 4.120 -0.000 0.000 0.295 360 V C 0.198 176.179 176.094 -0.188 0.000 1.035 360 V CA -0.619 61.569 62.300 -0.187 0.000 0.896 360 V CB 1.597 33.275 31.823 -0.241 0.000 0.986 360 V HN 1.081 nan 8.190 nan 0.000 0.447 361 C N 3.825 123.021 119.300 -0.174 0.000 2.632 361 C HA 0.207 4.667 4.460 -0.000 0.000 0.415 361 C C 1.798 176.720 174.990 -0.114 0.000 1.332 361 C CA 0.013 58.936 59.018 -0.158 0.000 1.874 361 C CB 0.526 28.260 27.740 -0.010 0.000 2.596 361 C HN 1.051 nan 8.230 nan 0.000 0.590 362 Q N 4.052 123.645 119.800 -0.345 0.000 2.230 362 Q HA 0.100 4.440 4.340 -0.000 0.000 0.202 362 Q C 1.835 177.795 176.000 -0.065 0.000 0.963 362 Q CA 2.266 57.871 55.803 -0.331 0.000 0.866 362 Q CB -0.272 27.973 28.738 -0.822 0.000 0.931 362 Q HN 0.998 nan 8.270 nan 0.000 0.452 363 G N -0.340 108.525 108.800 0.108 0.000 2.404 363 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.213 363 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.213 363 G C 1.424 176.445 174.900 0.203 0.000 1.189 363 G CA 0.896 46.189 45.100 0.322 0.000 0.796 363 G HN 0.608 nan 8.290 nan 0.000 0.532 364 C N -2.869 116.554 119.300 0.205 0.000 3.038 364 C HA 0.493 4.953 4.460 -0.000 0.000 0.279 364 C C 1.233 176.342 174.990 0.198 0.000 1.276 364 C CA -0.029 59.094 59.018 0.176 0.000 1.697 364 C CB -0.908 26.929 27.740 0.162 0.000 2.032 364 C HN 0.655 nan 8.230 nan 0.000 0.636 365 H N 1.662 120.769 119.070 0.063 0.000 2.921 365 H HA -0.140 4.416 4.556 0.000 0.000 0.281 365 H C -0.360 174.996 175.328 0.047 0.000 1.165 365 H CA 1.315 57.384 56.048 0.036 0.000 1.151 365 H CB -1.907 27.871 29.762 0.027 0.000 1.311 365 H HN 0.720 nan 8.280 nan 0.000 0.361 366 N N -0.395 118.312 118.700 0.011 0.000 2.432 366 N HA 0.624 5.364 4.740 -0.000 0.000 0.292 366 N C -0.047 175.475 175.510 0.019 0.000 1.193 366 N CA -0.076 52.976 53.050 0.004 0.000 0.878 366 N CB 1.315 39.852 38.487 0.084 0.000 1.252 366 N HN 0.346 nan 8.380 nan 0.000 0.520 367 A N 0.937 123.755 122.820 -0.003 0.000 2.540 367 A HA 0.207 4.527 4.320 -0.000 0.000 0.239 367 A C 0.334 177.929 177.584 0.018 0.000 1.061 367 A CA 0.185 52.207 52.037 -0.025 0.000 0.758 367 A CB -0.435 18.554 19.000 -0.017 0.000 0.991 367 A HN 0.595 nan 8.150 nan 0.000 0.502 368 I N 2.178 122.672 120.570 -0.126 0.000 2.331 368 I HA 0.103 4.273 4.170 -0.000 0.000 0.292 368 I C 0.303 176.394 176.117 -0.043 0.000 0.998 368 I CA -0.611 60.586 61.300 -0.173 0.000 1.267 368 I CB 1.234 39.021 38.000 -0.355 0.000 1.386 368 I HN 0.661 nan 8.210 nan 0.000 0.476 369 D N 9.851 130.268 120.400 0.028 0.000 2.581 369 D HA -0.043 4.597 4.640 -0.000 0.000 0.238 369 D C -1.277 175.018 176.300 -0.009 0.000 1.145 369 D CA -1.196 52.815 54.000 0.019 0.000 0.866 369 D CB 1.184 42.009 40.800 0.041 0.000 1.151 369 D HN 0.287 nan 8.370 nan 0.000 0.500 370 P HA -0.193 nan 4.420 nan 0.000 0.218 370 P C 0.959 178.250 177.300 -0.016 0.000 1.146 370 P CA 1.821 64.907 63.100 -0.022 0.000 0.820 370 P CB 0.139 31.828 31.700 -0.019 0.000 0.778 371 E N 0.342 120.538 120.200 -0.007 0.000 2.250 371 E HA 0.092 4.442 4.350 -0.000 0.000 0.192 371 E C 1.346 177.945 176.600 -0.001 0.000 0.986 371 E CA 0.639 57.037 56.400 -0.004 0.000 0.849 371 E CB -1.031 28.669 29.700 0.000 0.000 0.797 371 E HN 0.283 nan 8.360 nan 0.000 0.482 372 V N 0.061 119.978 119.914 0.004 0.000 3.003 372 V HA 0.491 4.611 4.120 -0.000 0.000 0.305 372 V C 0.120 176.216 176.094 0.002 0.000 1.078 372 V CA -0.593 61.713 62.300 0.011 0.000 1.083 372 V CB 1.238 33.080 31.823 0.032 0.000 1.039 372 V HN 0.527 nan 8.190 nan 0.000 0.481 373 Q N 3.087 122.889 119.800 0.003 0.000 2.340 373 Q HA 0.608 4.948 4.340 -0.000 0.000 0.249 373 Q C -0.313 175.684 176.000 -0.006 0.000 0.957 373 Q CA -0.334 55.466 55.803 -0.006 0.000 0.882 373 Q CB 1.090 29.824 28.738 -0.008 0.000 1.235 373 Q HN 1.001 nan 8.270 nan 0.000 0.439 374 R N 1.072 121.561 120.500 -0.018 0.000 2.774 374 R HA 0.560 4.900 4.340 -0.000 0.000 0.272 374 R C -1.566 174.714 176.300 -0.032 0.000 1.000 374 R CA -0.868 55.221 56.100 -0.018 0.000 0.906 374 R CB 0.179 30.460 30.300 -0.032 0.000 1.227 374 R HN 0.481 nan 8.270 nan 0.000 0.468 375 V N 1.473 121.358 119.914 -0.050 0.000 2.572 375 V HA 0.318 4.438 4.120 -0.000 0.000 0.291 375 V C 0.225 176.392 176.094 0.120 0.000 1.039 375 V CA 0.169 62.386 62.300 -0.138 0.000 1.055 375 V CB 1.053 32.540 31.823 -0.560 0.000 0.969 375 V HN 0.802 nan 8.190 nan 0.000 0.482 376 T N 4.547 119.174 114.554 0.120 0.000 2.886 376 T HA 0.584 4.934 4.350 -0.000 0.000 0.292 376 T C -1.507 173.445 174.700 0.421 0.000 1.012 376 T CA -0.340 61.909 62.100 0.249 0.000 0.982 376 T CB 1.177 70.111 68.868 0.111 0.000 1.018 376 T HN 0.629 nan 8.240 nan 0.000 0.451 377 Y N 3.779 124.332 120.300 0.421 0.000 2.298 377 Y HA 0.378 4.928 4.550 -0.000 0.000 0.322 377 Y C 0.332 176.467 175.900 0.393 0.000 1.138 377 Y CA -0.588 57.776 58.100 0.440 0.000 1.127 377 Y CB 0.530 39.363 38.460 0.621 0.000 1.178 377 Y HN 1.002 nan 8.280 nan 0.000 0.428 378 N N 1.892 120.445 118.700 -0.245 0.000 1.191 378 N HA -0.362 4.378 4.740 -0.000 0.000 0.120 378 N C -0.590 174.821 175.510 -0.166 0.000 0.826 378 N CA 1.812 54.725 53.050 -0.229 0.000 0.876 378 N CB -0.698 37.635 38.487 -0.257 0.000 1.050 378 N HN 0.746 nan 8.380 nan 0.000 0.603 379 N N 0.272 118.771 118.700 -0.336 0.000 2.375 379 N HA 0.261 5.001 4.740 -0.000 0.000 0.220 379 N C -1.235 173.913 175.510 -0.604 0.000 1.170 379 N CA 0.441 53.238 53.050 -0.422 0.000 0.833 379 N CB -0.198 38.023 38.487 -0.443 0.000 1.069 379 N HN 0.194 nan 8.380 nan 0.000 0.479 380 F N -0.358 119.525 119.950 -0.111 0.000 2.480 380 F HA 0.551 5.078 4.527 -0.000 0.000 0.329 380 F C 0.540 176.112 175.800 -0.380 0.000 1.091 380 F CA -0.889 56.922 58.000 -0.316 0.000 0.972 380 F CB 1.547 40.321 39.000 -0.377 0.000 1.150 380 F HN -0.289 nan 8.300 nan 0.000 0.467 381 S N 1.901 117.372 115.700 -0.381 0.000 2.548 381 S HA 0.564 5.034 4.470 -0.000 0.000 0.286 381 S C -1.630 172.731 174.600 -0.398 0.000 1.098 381 S CA -0.885 57.174 58.200 -0.235 0.000 0.930 381 S CB 1.703 64.820 63.200 -0.137 0.000 1.070 381 S HN 0.529 nan 8.310 nan 0.000 0.480 382 W N 0.786 122.089 121.300 0.005 0.000 2.844 382 W HA 0.349 5.009 4.660 -0.000 0.000 0.340 382 W C -0.241 176.250 176.519 -0.048 0.000 1.093 382 W CA -0.727 56.635 57.345 0.028 0.000 1.212 382 W CB 0.845 30.408 29.460 0.171 0.000 1.422 382 W HN 0.719 nan 8.180 nan 0.000 0.515 383 H N 0.711 119.924 119.070 0.239 0.000 3.001 383 H HA 0.119 4.675 4.556 -0.000 0.000 0.334 383 H C 0.957 176.355 175.328 0.116 0.000 1.034 383 H CA 1.123 57.251 56.048 0.132 0.000 1.420 383 H CB 1.114 30.939 29.762 0.104 0.000 1.405 383 H HN 0.527 nan 8.280 nan 0.000 0.593 384 A N 2.230 125.155 122.820 0.175 0.000 2.267 384 A HA -0.005 4.315 4.320 -0.000 0.000 0.213 384 A C 1.863 179.490 177.584 0.071 0.000 1.192 384 A CA 0.660 52.741 52.037 0.074 0.000 0.851 384 A CB 0.032 19.036 19.000 0.006 0.000 0.881 384 A HN 0.676 nan 8.150 nan 0.000 0.494 385 S N -0.714 115.044 115.700 0.097 0.000 2.545 385 S HA 0.064 4.534 4.470 -0.000 0.000 0.232 385 S C 1.111 175.731 174.600 0.032 0.000 1.070 385 S CA 0.739 58.970 58.200 0.052 0.000 0.923 385 S CB -0.815 62.411 63.200 0.044 0.000 0.806 385 S HN 0.523 nan 8.310 nan 0.000 0.506 386 T N 1.191 115.760 114.554 0.026 0.000 2.881 386 T HA 0.459 4.809 4.350 -0.000 0.000 0.278 386 T C -0.441 174.288 174.700 0.047 0.000 0.982 386 T CA -0.704 61.393 62.100 -0.006 0.000 0.989 386 T CB 0.628 69.434 68.868 -0.103 0.000 1.058 386 T HN 0.032 nan 8.240 nan 0.000 0.529 387 E N 0.613 120.833 120.200 0.034 0.000 1.775 387 E HA 0.246 4.596 4.350 -0.000 0.000 0.266 387 E C -0.023 176.626 176.600 0.082 0.000 1.191 387 E CA -0.187 56.242 56.400 0.048 0.000 1.048 387 E CB -0.453 29.260 29.700 0.021 0.000 1.081 387 E HN 0.690 nan 8.360 nan 0.000 0.434 388 C N 0.809 120.201 119.300 0.152 0.000 2.937 388 C HA 0.190 4.650 4.460 -0.000 0.000 0.426 388 C C 0.909 176.053 174.990 0.257 0.000 1.321 388 C CA -0.444 58.724 59.018 0.249 0.000 2.082 388 C CB -0.253 27.718 27.740 0.385 0.000 2.834 388 C HN 0.587 nan 8.230 nan 0.000 0.593 389 F N 3.623 123.543 119.950 -0.049 0.000 2.567 389 F HA 0.579 5.106 4.527 0.000 0.000 0.352 389 F C -0.317 175.287 175.800 -0.326 0.000 1.229 389 F CA -0.389 57.375 58.000 -0.394 0.000 1.228 389 F CB -0.542 38.193 39.000 -0.442 0.000 1.568 389 F HN 0.081 nan 8.300 nan 0.000 0.634 390 L N 3.657 124.582 121.223 -0.496 0.000 2.341 390 L HA 0.353 4.693 4.340 -0.000 0.000 0.267 390 L C -0.241 176.356 176.870 -0.455 0.000 1.009 390 L CA -1.279 53.342 54.840 -0.364 0.000 0.819 390 L CB 1.689 43.654 42.059 -0.157 0.000 1.323 390 L HN 0.265 nan 8.230 nan 0.000 0.425 391 C N 1.052 120.150 119.300 -0.336 0.000 2.592 391 C HA 0.001 4.461 4.460 -0.000 0.000 0.408 391 C C 1.946 176.800 174.990 -0.227 0.000 1.436 391 C CA -0.069 58.778 59.018 -0.285 0.000 1.595 391 C CB -0.265 27.407 27.740 -0.113 0.000 2.487 391 C HN 0.930 nan 8.230 nan 0.000 0.610 392 S N 3.353 118.845 115.700 -0.347 0.000 2.420 392 S HA -0.188 4.282 4.470 -0.000 0.000 0.237 392 S C 1.805 176.389 174.600 -0.026 0.000 1.023 392 S CA 1.654 59.724 58.200 -0.216 0.000 0.991 392 S CB -0.258 62.726 63.200 -0.360 0.000 0.792 392 S HN 0.983 nan 8.310 nan 0.000 0.488 393 C N 0.842 120.187 119.300 0.075 0.000 2.793 393 C HA 0.073 4.533 4.460 -0.000 0.000 0.285 393 C C 2.891 177.907 174.990 0.042 0.000 1.325 393 C CA 0.722 59.807 59.018 0.111 0.000 1.694 393 C CB -1.023 26.828 27.740 0.186 0.000 2.151 393 C HN 0.771 nan 8.230 nan 0.000 0.532 394 C N 0.420 119.738 119.300 0.030 0.000 2.906 394 C HA 0.485 4.945 4.460 -0.000 0.000 0.274 394 C C 1.395 176.376 174.990 -0.015 0.000 1.257 394 C CA 0.497 59.520 59.018 0.007 0.000 1.695 394 C CB -1.391 26.355 27.740 0.010 0.000 1.958 394 C HN 0.701 nan 8.230 nan 0.000 0.619 395 S N 0.172 115.851 115.700 -0.036 0.000 3.270 395 S HA -0.229 4.241 4.470 -0.000 0.000 0.293 395 S C 0.335 174.899 174.600 -0.060 0.000 1.278 395 S CA 1.248 59.417 58.200 -0.051 0.000 1.038 395 S CB -1.506 61.678 63.200 -0.027 0.000 1.218 395 S HN 0.939 nan 8.310 nan 0.000 0.659 396 K N 1.210 121.572 120.400 -0.064 0.000 2.451 396 K HA 0.172 4.492 4.320 -0.000 0.000 0.280 396 K C 0.536 177.075 176.600 -0.100 0.000 1.020 396 K CA 0.012 56.261 56.287 -0.063 0.000 1.008 396 K CB 0.386 32.856 32.500 -0.049 0.000 0.917 396 K HN 0.443 nan 8.250 nan 0.000 0.478 397 C N 6.155 125.414 119.300 -0.069 0.000 2.648 397 C HA 0.147 4.607 4.460 -0.000 0.000 0.415 397 C C 1.350 176.297 174.990 -0.071 0.000 1.366 397 C CA -0.387 58.590 59.018 -0.067 0.000 1.756 397 C CB -1.221 26.508 27.740 -0.018 0.000 2.549 397 C HN 0.888 nan 8.230 nan 0.000 0.597 398 L N 6.532 127.685 121.223 -0.118 0.000 2.728 398 L HA 0.306 4.646 4.340 -0.000 0.000 0.238 398 L C 0.669 177.618 176.870 0.131 0.000 1.143 398 L CA -0.094 54.694 54.840 -0.087 0.000 0.937 398 L CB -0.323 41.484 42.059 -0.419 0.000 1.225 398 L HN 0.641 nan 8.230 nan 0.000 0.507 399 I N 1.418 122.082 120.570 0.156 0.000 2.662 399 I HA -0.005 4.165 4.170 -0.000 0.000 0.285 399 I C 1.505 177.641 176.117 0.032 0.000 1.161 399 I CA 0.913 62.257 61.300 0.073 0.000 1.415 399 I CB 0.280 38.298 38.000 0.030 0.000 1.385 399 I HN 0.401 nan 8.210 nan 0.000 0.552 400 G N 4.084 112.892 108.800 0.013 0.000 2.184 400 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.264 400 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.264 400 G C 0.262 175.198 174.900 0.060 0.000 0.975 400 G CA -0.278 44.839 45.100 0.028 0.000 0.642 400 G HN 0.549 nan 8.290 nan 0.000 0.536 401 Q N 0.170 120.021 119.800 0.085 0.000 2.204 401 Q HA 0.460 4.800 4.340 -0.000 0.000 0.254 401 Q C 0.413 176.520 176.000 0.179 0.000 0.981 401 Q CA -0.659 55.202 55.803 0.097 0.000 0.897 401 Q CB 0.928 29.702 28.738 0.060 0.000 1.273 401 Q HN 0.430 nan 8.270 nan 0.000 0.464 402 K N 1.334 121.815 120.400 0.135 0.000 2.489 402 K HA 0.142 4.462 4.320 -0.000 0.000 0.278 402 K C -0.232 176.492 176.600 0.207 0.000 1.000 402 K CA 0.490 56.860 56.287 0.139 0.000 1.012 402 K CB -0.034 32.497 32.500 0.052 0.000 0.903 402 K HN 0.418 nan 8.250 nan 0.000 0.485 403 F N -0.117 119.815 119.950 -0.031 0.000 2.626 403 F HA 0.557 5.084 4.527 0.000 0.000 0.311 403 F C -1.197 174.561 175.800 -0.069 0.000 1.088 403 F CA -1.440 56.508 58.000 -0.085 0.000 0.949 403 F CB 1.267 40.183 39.000 -0.140 0.000 1.322 403 F HN 0.213 nan 8.300 nan 0.000 0.461 404 M N 4.084 123.608 119.600 -0.127 0.000 2.035 404 M HA 0.375 4.855 4.480 -0.000 0.000 0.286 404 M C -2.913 173.351 176.300 -0.060 0.000 0.907 404 M CA -1.555 53.654 55.300 -0.151 0.000 0.935 404 M CB 2.051 34.672 32.600 0.035 0.000 1.557 404 M HN 0.321 nan 8.290 nan 0.000 0.426 405 P HA 0.418 nan 4.420 nan 0.000 0.288 405 P C -0.921 176.358 177.300 -0.034 0.000 1.267 405 P CA -0.505 62.453 63.100 -0.236 0.000 0.815 405 P CB 1.688 32.890 31.700 -0.829 0.000 0.989 406 V N 3.305 123.250 119.914 0.052 0.000 2.509 406 V HA 0.153 4.273 4.120 -0.000 0.000 0.289 406 V C 0.767 176.944 176.094 0.138 0.000 1.026 406 V CA -0.425 61.971 62.300 0.160 0.000 0.872 406 V CB 0.743 32.707 31.823 0.235 0.000 1.017 406 V HN 0.706 nan 8.190 nan 0.000 0.436 407 E N 3.155 123.501 120.200 0.243 0.000 3.365 407 E HA -0.341 4.009 4.350 -0.000 0.000 0.433 407 E C 1.525 177.994 176.600 -0.220 0.000 1.581 407 E CA 2.119 58.660 56.400 0.236 0.000 1.316 407 E CB -0.969 28.847 29.700 0.193 0.000 1.452 407 E HN 0.936 nan 8.360 nan 0.000 0.452 408 G N 0.528 109.044 108.800 -0.473 0.000 3.042 408 G HA2 0.312 4.272 3.960 -0.000 0.000 0.212 408 G HA3 0.312 4.272 3.960 -0.000 0.000 0.212 408 G C 0.646 175.367 174.900 -0.299 0.000 1.166 408 G CA 0.212 44.771 45.100 -0.901 0.000 0.767 408 G HN 0.045 nan 8.290 nan 0.000 0.546 409 M N 0.733 120.214 119.600 -0.198 0.000 2.537 409 M HA 0.591 5.071 4.480 -0.000 0.000 0.324 409 M C -0.648 175.374 176.300 -0.463 0.000 1.187 409 M CA -1.033 54.089 55.300 -0.296 0.000 0.993 409 M CB 2.647 35.073 32.600 -0.291 0.000 1.666 409 M HN -0.103 nan 8.290 nan 0.000 0.461 410 V N -0.762 118.681 119.914 -0.786 0.000 2.925 410 V HA 0.770 4.890 4.120 -0.000 0.000 0.311 410 V C -1.541 173.867 176.094 -1.143 0.000 1.104 410 V CA -0.842 60.972 62.300 -0.810 0.000 0.954 410 V CB 1.867 33.269 31.823 -0.701 0.000 1.022 410 V HN 0.745 nan 8.190 nan 0.000 0.427 411 F N 2.303 122.168 119.950 -0.142 0.000 2.556 411 F HA 0.806 5.333 4.527 0.000 0.000 0.314 411 F C 0.744 176.490 175.800 -0.090 0.000 1.106 411 F CA 0.077 58.005 58.000 -0.120 0.000 0.911 411 F CB 1.110 40.057 39.000 -0.088 0.000 1.190 411 F HN 1.117 nan 8.300 nan 0.000 0.448 412 C N 1.444 120.779 119.300 0.057 0.000 5.885 412 C HA -0.177 4.283 4.460 -0.000 0.000 0.328 412 C C 0.275 175.300 174.990 0.059 0.000 2.433 412 C CA 1.006 60.056 59.018 0.055 0.000 2.197 412 C CB -1.868 25.918 27.740 0.077 0.000 3.236 412 C HN 1.695 nan 8.230 nan 0.000 0.260 413 S N -1.032 114.713 115.700 0.075 0.000 2.643 413 S HA 0.600 5.070 4.470 -0.000 0.000 0.270 413 S C -0.221 174.359 174.600 -0.034 0.000 1.166 413 S CA 0.249 58.456 58.200 0.013 0.000 0.815 413 S CB 1.226 64.424 63.200 -0.003 0.000 1.139 413 S HN 1.915 nan 8.310 nan 0.000 0.472 414 V N 1.225 121.102 119.914 -0.062 0.000 2.626 414 V HA 0.035 4.155 4.120 -0.000 0.000 0.252 414 V C 2.835 178.847 176.094 -0.137 0.000 1.067 414 V CA 3.029 65.264 62.300 -0.107 0.000 1.081 414 V CB -1.127 30.650 31.823 -0.076 0.000 0.686 414 V HN 1.035 nan 8.190 nan 0.000 0.468 415 E N -1.774 118.368 120.200 -0.097 0.000 2.072 415 E HA -0.286 4.064 4.350 -0.000 0.000 0.191 415 E C 2.050 178.577 176.600 -0.123 0.000 0.985 415 E CA 1.775 58.121 56.400 -0.091 0.000 0.801 415 E CB -1.257 28.412 29.700 -0.053 0.000 0.750 415 E HN 0.778 nan 8.360 nan 0.000 0.452 416 C N 0.209 119.439 119.300 -0.116 0.000 2.457 416 C HA 0.068 4.528 4.460 -0.000 0.000 0.278 416 C C 2.717 177.427 174.990 -0.466 0.000 1.309 416 C CA 1.053 60.004 59.018 -0.112 0.000 1.735 416 C CB -0.353 27.446 27.740 0.098 0.000 1.992 416 C HN 0.725 nan 8.230 nan 0.000 0.493 417 K N 0.910 120.820 120.400 -0.816 0.000 2.002 417 K HA -0.174 4.146 4.320 -0.000 0.000 0.209 417 K C 1.970 178.180 176.600 -0.651 0.000 1.048 417 K CA 1.393 56.873 56.287 -1.346 0.000 0.930 417 K CB -0.034 31.957 32.500 -0.848 0.000 0.714 417 K HN 0.230 nan 8.250 nan 0.000 0.438 418 K N 0.638 120.822 120.400 -0.361 0.000 2.148 418 K HA -0.116 4.204 4.320 -0.000 0.000 0.204 418 K C 2.033 178.535 176.600 -0.164 0.000 1.050 418 K CA 0.985 57.145 56.287 -0.211 0.000 0.942 418 K CB -0.283 32.132 32.500 -0.142 0.000 0.724 418 K HN 0.209 nan 8.250 nan 0.000 0.446 419 R N 0.250 120.650 120.500 -0.167 0.000 2.200 419 R HA 0.050 4.390 4.340 -0.000 0.000 0.234 419 R C 1.179 177.432 176.300 -0.078 0.000 1.127 419 R CA 0.942 56.983 56.100 -0.099 0.000 0.989 419 R CB 0.062 30.318 30.300 -0.073 0.000 0.869 419 R HN 0.080 nan 8.270 nan 0.000 0.459 420 M N -0.104 119.419 119.600 -0.127 0.000 2.771 420 M HA 0.211 4.691 4.480 -0.000 0.000 0.341 420 M C 0.092 176.364 176.300 -0.046 0.000 1.226 420 M CA -0.254 55.021 55.300 -0.042 0.000 0.955 420 M CB 1.413 34.059 32.600 0.075 0.000 1.318 420 M HN 0.109 nan 8.290 nan 0.000 0.514 421 S N 0.000 115.658 115.700 -0.071 0.000 2.498 421 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 421 S CA 0.000 58.173 58.200 -0.044 0.000 1.107 421 S CB 0.000 63.163 63.200 -0.061 0.000 0.593 421 S HN 0.000 nan 8.310 nan 0.000 0.517