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_G DATA FIRST_RESID 357 DATA SEQUENCE HAVVCQGCHN AIDPEVQRVT YNNFSWHAST ECFLCSCCSK CLIGQKFMPV DATA SEQUENCE EGMVFCSVEC KKRM 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 357 H HA 0.000 nan 4.556 nan 0.000 0.296 357 H C 0.000 175.301 175.328 -0.045 0.000 0.993 357 H CA 0.000 56.025 56.048 -0.039 0.000 1.023 357 H CB 0.000 29.743 29.762 -0.032 0.000 1.292 358 A N 0.952 123.739 122.820 -0.054 0.000 2.574 358 A HA 0.604 4.921 4.320 -0.006 0.000 0.283 358 A C 0.250 177.785 177.584 -0.081 0.000 1.270 358 A CA 0.560 52.560 52.037 -0.061 0.000 0.945 358 A CB -0.385 18.582 19.000 -0.055 0.000 1.127 358 A HN 0.545 nan 8.150 nan 0.000 0.522 359 V N 1.217 121.079 119.914 -0.088 0.000 2.432 359 V HA 0.267 4.383 4.120 -0.006 0.000 0.271 359 V C -0.139 175.871 176.094 -0.139 0.000 1.046 359 V CA -0.068 62.163 62.300 -0.115 0.000 0.945 359 V CB 1.116 32.871 31.823 -0.114 0.000 0.992 359 V HN 0.182 nan 8.190 nan 0.000 0.471 360 V N 4.565 124.384 119.914 -0.159 0.000 2.555 360 V HA 0.292 4.408 4.120 -0.006 0.000 0.302 360 V C 0.244 176.220 176.094 -0.197 0.000 1.038 360 V CA -0.737 61.453 62.300 -0.183 0.000 0.887 360 V CB 1.862 33.556 31.823 -0.215 0.000 0.991 360 V HN 1.014 nan 8.190 nan 0.000 0.434 361 C N 3.886 123.069 119.300 -0.195 0.000 2.648 361 C HA 0.111 4.567 4.460 -0.006 0.000 0.415 361 C C 1.935 176.843 174.990 -0.137 0.000 1.366 361 C CA 0.097 59.001 59.018 -0.190 0.000 1.756 361 C CB 0.272 27.990 27.740 -0.038 0.000 2.549 361 C HN 1.067 nan 8.230 nan 0.000 0.597 362 Q N 4.491 124.068 119.800 -0.372 0.000 2.167 362 Q HA 0.043 4.379 4.340 -0.006 0.000 0.202 362 Q C 1.867 177.847 176.000 -0.034 0.000 0.970 362 Q CA 2.452 58.067 55.803 -0.313 0.000 0.855 362 Q CB -0.319 27.939 28.738 -0.800 0.000 0.911 362 Q HN 0.990 nan 8.270 nan 0.000 0.438 363 G N -0.256 108.609 108.800 0.109 0.000 2.454 363 G HA2 -0.239 3.718 3.960 -0.006 0.000 0.214 363 G HA3 -0.239 3.718 3.960 -0.006 0.000 0.214 363 G C 1.515 176.537 174.900 0.202 0.000 1.217 363 G CA 0.974 46.263 45.100 0.315 0.000 0.799 363 G HN 0.638 nan 8.290 nan 0.000 0.538 364 C N -2.566 116.859 119.300 0.209 0.000 2.799 364 C HA 0.440 4.896 4.460 -0.006 0.000 0.267 364 C C 1.405 176.516 174.990 0.203 0.000 1.257 364 C CA 0.172 59.296 59.018 0.177 0.000 1.702 364 C CB -0.986 26.852 27.740 0.164 0.000 1.934 364 C HN 0.715 nan 8.230 nan 0.000 0.594 365 H N 1.280 120.387 119.070 0.063 0.000 3.047 365 H HA -0.139 4.414 4.556 -0.006 0.000 0.263 365 H C -0.394 174.961 175.328 0.045 0.000 1.168 365 H CA 1.225 57.293 56.048 0.034 0.000 1.152 365 H CB -2.052 27.725 29.762 0.026 0.000 1.278 365 H HN 0.691 nan 8.280 nan 0.000 0.339 366 N N -0.169 118.543 118.700 0.021 0.000 2.472 366 N HA 0.614 5.350 4.740 -0.006 0.000 0.289 366 N C 0.093 175.621 175.510 0.029 0.000 1.156 366 N CA 0.031 53.089 53.050 0.012 0.000 0.940 366 N CB 1.255 39.793 38.487 0.085 0.000 1.200 366 N HN 0.386 nan 8.380 nan 0.000 0.511 367 A N 1.005 123.824 122.820 -0.002 0.000 2.498 367 A HA 0.254 4.570 4.320 -0.006 0.000 0.239 367 A C 0.312 177.919 177.584 0.038 0.000 1.068 367 A CA 0.058 52.080 52.037 -0.025 0.000 0.766 367 A CB -0.345 18.640 19.000 -0.025 0.000 1.003 367 A HN 0.618 nan 8.150 nan 0.000 0.497 368 I N 2.299 122.801 120.570 -0.115 0.000 2.312 368 I HA 0.110 4.276 4.170 -0.006 0.000 0.290 368 I C 0.176 176.271 176.117 -0.037 0.000 1.008 368 I CA -0.626 60.581 61.300 -0.155 0.000 1.226 368 I CB 1.128 38.909 38.000 -0.364 0.000 1.371 368 I HN 0.650 nan 8.210 nan 0.000 0.468 369 D N 9.226 129.649 120.400 0.038 0.000 2.583 369 D HA -0.042 4.595 4.640 -0.006 0.000 0.232 369 D C -1.518 174.780 176.300 -0.003 0.000 1.128 369 D CA -1.087 52.926 54.000 0.022 0.000 0.859 369 D CB 1.347 42.173 40.800 0.043 0.000 1.169 369 D HN 0.258 nan 8.370 nan 0.000 0.481 370 P HA -0.096 nan 4.420 nan 0.000 0.221 370 P C 0.923 178.216 177.300 -0.011 0.000 1.145 370 P CA 0.671 63.761 63.100 -0.018 0.000 0.795 370 P CB 0.325 32.015 31.700 -0.017 0.000 0.775 371 E N -1.008 119.191 120.200 -0.002 0.000 2.385 371 E HA 0.042 4.388 4.350 -0.006 0.000 0.194 371 E C 1.107 177.710 176.600 0.005 0.000 1.013 371 E CA 0.234 56.635 56.400 0.001 0.000 0.866 371 E CB -0.419 29.283 29.700 0.003 0.000 0.832 371 E HN 0.215 nan 8.360 nan 0.000 0.500 372 V N 0.823 120.744 119.914 0.011 0.000 2.686 372 V HA 0.511 4.628 4.120 -0.006 0.000 0.295 372 V C -0.011 176.090 176.094 0.011 0.000 1.057 372 V CA -1.239 61.073 62.300 0.021 0.000 1.012 372 V CB 1.342 33.194 31.823 0.048 0.000 1.006 372 V HN 0.259 nan 8.190 nan 0.000 0.477 373 Q N 3.691 123.498 119.800 0.012 0.000 2.373 373 Q HA 0.595 4.931 4.340 -0.006 0.000 0.255 373 Q C -0.243 175.759 176.000 0.004 0.000 0.980 373 Q CA -0.195 55.610 55.803 0.003 0.000 0.882 373 Q CB 0.944 29.683 28.738 0.001 0.000 1.249 373 Q HN 1.006 nan 8.270 nan 0.000 0.438 374 R N 0.753 121.245 120.500 -0.013 0.000 2.764 374 R HA 0.591 4.927 4.340 -0.006 0.000 0.270 374 R C -1.666 174.606 176.300 -0.047 0.000 1.014 374 R CA -0.875 55.212 56.100 -0.021 0.000 0.904 374 R CB 0.203 30.480 30.300 -0.038 0.000 1.236 374 R HN 0.469 nan 8.270 nan 0.000 0.466 375 V N 1.355 121.220 119.914 -0.081 0.000 2.498 375 V HA 0.391 4.507 4.120 -0.006 0.000 0.279 375 V C 0.032 176.159 176.094 0.055 0.000 1.048 375 V CA -0.063 62.124 62.300 -0.187 0.000 0.967 375 V CB 1.303 32.694 31.823 -0.721 0.000 0.988 375 V HN 0.790 nan 8.190 nan 0.000 0.473 376 T N 4.945 119.550 114.554 0.086 0.000 2.824 376 T HA 0.530 4.876 4.350 -0.006 0.000 0.282 376 T C -1.363 173.561 174.700 0.373 0.000 0.993 376 T CA -0.295 61.932 62.100 0.211 0.000 0.967 376 T CB 0.973 69.897 68.868 0.093 0.000 0.960 376 T HN 0.569 nan 8.240 nan 0.000 0.441 377 Y N 4.409 124.968 120.300 0.432 0.000 2.346 377 Y HA 0.311 4.858 4.550 -0.005 0.000 0.332 377 Y C 0.805 176.944 175.900 0.398 0.000 0.985 377 Y CA -0.549 57.823 58.100 0.453 0.000 1.112 377 Y CB 0.646 39.485 38.460 0.631 0.000 1.170 377 Y HN 0.745 nan 8.280 nan 0.000 0.447 378 N N 2.176 120.748 118.700 -0.213 0.000 1.414 378 N HA -0.394 4.343 4.740 -0.006 0.000 0.142 378 N C 0.116 175.614 175.510 -0.020 0.000 0.587 378 N CA 2.074 55.060 53.050 -0.106 0.000 1.068 378 N CB -0.775 37.705 38.487 -0.012 0.000 1.317 378 N HN 0.789 nan 8.380 nan 0.000 0.463 379 N N 0.396 119.058 118.700 -0.064 0.000 2.205 379 N HA 0.207 4.943 4.740 -0.006 0.000 0.201 379 N C -0.452 174.851 175.510 -0.345 0.000 1.128 379 N CA 0.092 53.011 53.050 -0.218 0.000 0.867 379 N CB 0.147 38.456 38.487 -0.296 0.000 0.996 379 N HN 0.225 nan 8.380 nan 0.000 0.503 380 F N 0.720 120.643 119.950 -0.046 0.000 2.379 380 F HA 0.377 4.901 4.527 -0.004 0.000 0.332 380 F C 0.857 176.454 175.800 -0.337 0.000 1.096 380 F CA -0.351 57.475 58.000 -0.290 0.000 1.105 380 F CB 1.261 40.013 39.000 -0.414 0.000 1.189 380 F HN -0.332 nan 8.300 nan 0.000 0.515 381 S N 1.962 117.444 115.700 -0.364 0.000 2.536 381 S HA 0.515 4.982 4.470 -0.006 0.000 0.287 381 S C -1.562 172.803 174.600 -0.392 0.000 1.101 381 S CA -0.803 57.262 58.200 -0.225 0.000 0.950 381 S CB 1.473 64.584 63.200 -0.148 0.000 1.056 381 S HN 0.492 nan 8.310 nan 0.000 0.481 382 W N 1.294 122.567 121.300 -0.045 0.000 2.819 382 W HA 0.327 4.983 4.660 -0.007 0.000 0.337 382 W C -0.242 176.225 176.519 -0.086 0.000 1.077 382 W CA -0.715 56.619 57.345 -0.018 0.000 1.226 382 W CB 0.797 30.333 29.460 0.127 0.000 1.419 382 W HN 0.742 nan 8.180 nan 0.000 0.502 383 H N 0.981 120.174 119.070 0.206 0.000 3.064 383 H HA 0.080 4.632 4.556 -0.007 0.000 0.329 383 H C 0.795 176.191 175.328 0.113 0.000 1.020 383 H CA 0.704 56.823 56.048 0.118 0.000 1.402 383 H CB 0.723 30.543 29.762 0.096 0.000 1.379 383 H HN 0.447 nan 8.280 nan 0.000 0.594 384 A N 3.557 126.474 122.820 0.162 0.000 3.048 384 A HA 0.224 4.540 4.320 -0.006 0.000 0.264 384 A C 0.284 177.927 177.584 0.099 0.000 1.796 384 A CA 0.186 52.268 52.037 0.075 0.000 1.445 384 A CB -0.405 18.605 19.000 0.017 0.000 1.074 384 A HN 0.461 nan 8.150 nan 0.000 0.621 385 S N 0.053 115.838 115.700 0.141 0.000 2.526 385 S HA 0.437 4.904 4.470 -0.006 0.000 0.293 385 S C 1.079 175.735 174.600 0.093 0.000 1.092 385 S CA 0.202 58.463 58.200 0.102 0.000 0.980 385 S CB 1.217 64.473 63.200 0.094 0.000 1.048 385 S HN 0.838 nan 8.310 nan 0.000 0.483 386 T N 0.324 114.909 114.554 0.053 0.000 3.308 386 T HA 0.228 4.574 4.350 -0.006 0.000 0.255 386 T C 1.009 175.725 174.700 0.026 0.000 1.162 386 T CA 0.998 63.118 62.100 0.033 0.000 1.031 386 T CB -0.396 68.482 68.868 0.017 0.000 0.973 386 T HN 0.764 nan 8.240 nan 0.000 0.544 387 E N -0.955 119.271 120.200 0.043 0.000 2.539 387 E HA 0.377 4.723 4.350 -0.006 0.000 0.215 387 E C 1.648 178.295 176.600 0.078 0.000 0.965 387 E CA 0.284 56.708 56.400 0.039 0.000 1.019 387 E CB -0.519 29.193 29.700 0.020 0.000 1.059 387 E HN 0.735 nan 8.360 nan 0.000 0.496 388 C N -1.366 118.013 119.300 0.133 0.000 2.485 388 C HA 0.435 4.891 4.460 -0.006 0.000 0.445 388 C C 0.914 176.058 174.990 0.257 0.000 1.404 388 C CA -0.220 58.944 59.018 0.243 0.000 2.577 388 C CB -0.255 27.701 27.740 0.361 0.000 2.780 388 C HN 0.611 nan 8.230 nan 0.000 0.574 389 F N 3.311 123.250 119.950 -0.018 0.000 2.605 389 F HA 0.612 5.137 4.527 -0.004 0.000 0.352 389 F C -0.515 175.109 175.800 -0.293 0.000 1.236 389 F CA -0.590 57.227 58.000 -0.306 0.000 1.267 389 F CB -0.556 38.235 39.000 -0.349 0.000 1.632 389 F HN -0.001 nan 8.300 nan 0.000 0.639 390 L N 3.106 124.034 121.223 -0.492 0.000 2.309 390 L HA 0.385 4.721 4.340 -0.006 0.000 0.261 390 L C -0.522 176.066 176.870 -0.469 0.000 1.021 390 L CA -1.037 53.578 54.840 -0.374 0.000 0.823 390 L CB 1.385 43.344 42.059 -0.166 0.000 1.366 390 L HN 0.339 nan 8.230 nan 0.000 0.423 391 C N 0.232 119.335 119.300 -0.328 0.000 2.648 391 C HA 0.152 4.608 4.460 -0.006 0.000 0.415 391 C C 1.904 176.765 174.990 -0.215 0.000 1.366 391 C CA -0.069 58.785 59.018 -0.274 0.000 1.756 391 C CB -0.375 27.293 27.740 -0.121 0.000 2.549 391 C HN 0.885 nan 8.230 nan 0.000 0.597 392 S N 3.119 118.623 115.700 -0.327 0.000 2.419 392 S HA -0.178 4.288 4.470 -0.006 0.000 0.235 392 S C 1.777 176.362 174.600 -0.027 0.000 1.019 392 S CA 1.659 59.724 58.200 -0.226 0.000 0.982 392 S CB -0.230 62.715 63.200 -0.425 0.000 0.789 392 S HN 0.975 nan 8.310 nan 0.000 0.490 393 C N 0.772 120.121 119.300 0.081 0.000 2.793 393 C HA 0.059 4.515 4.460 -0.006 0.000 0.285 393 C C 2.964 177.979 174.990 0.042 0.000 1.325 393 C CA 0.742 59.830 59.018 0.116 0.000 1.694 393 C CB -1.026 26.827 27.740 0.188 0.000 2.151 393 C HN 0.783 nan 8.230 nan 0.000 0.532 394 C N -0.114 119.201 119.300 0.026 0.000 2.926 394 C HA 0.465 4.921 4.460 -0.006 0.000 0.272 394 C C 1.445 176.424 174.990 -0.019 0.000 1.249 394 C CA 0.597 59.617 59.018 0.003 0.000 1.691 394 C CB -1.119 26.623 27.740 0.005 0.000 1.983 394 C HN 0.690 nan 8.230 nan 0.000 0.615 395 S N -0.437 115.238 115.700 -0.041 0.000 3.382 395 S HA -0.105 4.362 4.470 -0.006 0.000 0.293 395 S C 0.431 174.993 174.600 -0.063 0.000 1.262 395 S CA 1.416 59.583 58.200 -0.056 0.000 0.969 395 S CB -2.348 60.834 63.200 -0.031 0.000 1.136 395 S HN 1.370 nan 8.310 nan 0.000 0.635 396 K N 0.371 120.732 120.400 -0.066 0.000 2.416 396 K HA 0.447 4.763 4.320 -0.006 0.000 0.283 396 K C 0.382 176.919 176.600 -0.106 0.000 1.037 396 K CA 0.352 56.600 56.287 -0.066 0.000 0.995 396 K CB -0.183 32.286 32.500 -0.051 0.000 0.938 396 K HN 0.730 nan 8.250 nan 0.000 0.475 397 C N 3.800 123.054 119.300 -0.078 0.000 2.634 397 C HA 0.311 4.767 4.460 -0.006 0.000 0.418 397 C C 1.367 176.297 174.990 -0.100 0.000 1.373 397 C CA -0.324 58.644 59.018 -0.084 0.000 1.756 397 C CB -1.523 26.202 27.740 -0.025 0.000 2.589 397 C HN 0.808 nan 8.230 nan 0.000 0.602 398 L N 6.122 127.237 121.223 -0.179 0.000 2.667 398 L HA 0.293 4.629 4.340 -0.006 0.000 0.232 398 L C 0.620 177.547 176.870 0.094 0.000 1.138 398 L CA -0.121 54.615 54.840 -0.173 0.000 0.921 398 L CB -0.390 41.299 42.059 -0.616 0.000 1.180 398 L HN 0.636 nan 8.230 nan 0.000 0.487 399 I N 1.321 121.986 120.570 0.158 0.000 2.587 399 I HA 0.037 4.204 4.170 -0.006 0.000 0.284 399 I C 1.483 177.650 176.117 0.084 0.000 1.134 399 I CA 0.951 62.336 61.300 0.142 0.000 1.410 399 I CB 0.500 38.553 38.000 0.088 0.000 1.392 399 I HN 0.350 nan 8.210 nan 0.000 0.545 400 G N 3.873 112.723 108.800 0.084 0.000 2.162 400 G HA2 -0.210 3.746 3.960 -0.006 0.000 0.260 400 G HA3 -0.210 3.746 3.960 -0.006 0.000 0.260 400 G C 0.251 175.207 174.900 0.092 0.000 0.976 400 G CA -0.238 44.907 45.100 0.076 0.000 0.655 400 G HN 0.522 nan 8.290 nan 0.000 0.533 401 Q N -0.284 119.588 119.800 0.120 0.000 2.240 401 Q HA 0.702 5.038 4.340 -0.006 0.000 0.260 401 Q C 0.453 176.561 176.000 0.180 0.000 1.018 401 Q CA 0.015 55.883 55.803 0.109 0.000 0.898 401 Q CB 0.784 29.561 28.738 0.065 0.000 1.301 401 Q HN 0.701 nan 8.270 nan 0.000 0.469 402 K N 0.945 121.416 120.400 0.119 0.000 2.401 402 K HA 0.460 4.777 4.320 -0.006 0.000 0.278 402 K C -0.313 176.383 176.600 0.160 0.000 1.018 402 K CA 0.053 56.400 56.287 0.100 0.000 0.981 402 K CB -0.366 32.148 32.500 0.022 0.000 0.933 402 K HN 0.515 nan 8.250 nan 0.000 0.477 403 F N -1.515 118.404 119.950 -0.053 0.000 2.626 403 F HA 0.778 5.300 4.527 -0.008 0.000 0.311 403 F C -0.649 175.081 175.800 -0.118 0.000 1.088 403 F CA -1.852 56.075 58.000 -0.122 0.000 0.949 403 F CB 1.813 40.689 39.000 -0.206 0.000 1.322 403 F HN 0.309 nan 8.300 nan 0.000 0.461 404 M N 3.684 123.262 119.600 -0.038 0.000 2.046 404 M HA 0.421 4.897 4.480 -0.006 0.000 0.309 404 M C -2.808 173.490 176.300 -0.003 0.000 0.935 404 M CA -1.629 53.622 55.300 -0.081 0.000 0.915 404 M CB 2.181 34.804 32.600 0.039 0.000 1.474 404 M HN 0.317 nan 8.290 nan 0.000 0.415 405 P HA 0.315 nan 4.420 nan 0.000 0.286 405 P C -0.982 176.328 177.300 0.016 0.000 1.269 405 P CA -0.474 62.560 63.100 -0.110 0.000 0.787 405 P CB 1.017 32.483 31.700 -0.389 0.000 0.920 406 V N 3.601 123.542 119.914 0.044 0.000 2.385 406 V HA 0.171 4.287 4.120 -0.006 0.000 0.277 406 V C 0.766 176.890 176.094 0.049 0.000 1.012 406 V CA -0.367 62.003 62.300 0.116 0.000 0.832 406 V CB -0.138 31.835 31.823 0.249 0.000 1.028 406 V HN 0.682 nan 8.190 nan 0.000 0.436 407 E N 2.815 123.066 120.200 0.085 0.000 3.360 407 E HA -0.338 4.008 4.350 -0.006 0.000 0.397 407 E C 1.673 177.981 176.600 -0.485 0.000 1.549 407 E CA 1.660 58.088 56.400 0.046 0.000 1.539 407 E CB -0.977 28.804 29.700 0.136 0.000 1.621 407 E HN 0.847 nan 8.360 nan 0.000 0.465 408 G N 0.279 108.757 108.800 -0.537 0.000 2.744 408 G HA2 0.109 4.065 3.960 -0.006 0.000 0.211 408 G HA3 0.109 4.065 3.960 -0.006 0.000 0.211 408 G C 0.436 175.182 174.900 -0.256 0.000 1.143 408 G CA 0.354 45.016 45.100 -0.729 0.000 0.788 408 G HN 0.066 nan 8.290 nan 0.000 0.534 409 M N 0.837 120.302 119.600 -0.225 0.000 2.314 409 M HA 0.482 4.959 4.480 -0.006 0.000 0.342 409 M C -0.541 175.463 176.300 -0.494 0.000 1.171 409 M CA -0.643 54.447 55.300 -0.350 0.000 1.098 409 M CB 2.235 34.626 32.600 -0.348 0.000 1.559 409 M HN -0.071 nan 8.290 nan 0.000 0.459 410 V N -0.142 119.308 119.914 -0.773 0.000 2.760 410 V HA 0.696 4.812 4.120 -0.006 0.000 0.309 410 V C -1.419 174.139 176.094 -0.893 0.000 1.077 410 V CA -0.868 61.009 62.300 -0.705 0.000 0.910 410 V CB 1.562 32.964 31.823 -0.702 0.000 1.008 410 V HN 0.694 nan 8.190 nan 0.000 0.424 411 F N 1.947 121.813 119.950 -0.140 0.000 2.546 411 F HA 0.601 5.126 4.527 -0.004 0.000 0.320 411 F C 1.504 177.242 175.800 -0.104 0.000 1.076 411 F CA -0.498 57.428 58.000 -0.122 0.000 0.928 411 F CB 1.775 40.723 39.000 -0.085 0.000 1.189 411 F HN 0.833 nan 8.300 nan 0.000 0.465 412 C N -1.380 117.968 119.300 0.081 0.000 2.448 412 C HA 0.323 4.779 4.460 -0.006 0.000 0.280 412 C C 0.742 175.755 174.990 0.038 0.000 1.398 412 C CA 0.298 59.331 59.018 0.025 0.000 1.774 412 C CB -1.689 26.048 27.740 -0.005 0.000 1.888 412 C HN 0.737 nan 8.230 nan 0.000 0.519 413 S N -2.776 112.957 115.700 0.055 0.000 2.615 413 S HA 0.638 5.104 4.470 -0.006 0.000 0.269 413 S C 0.352 174.934 174.600 -0.030 0.000 1.161 413 S CA -0.006 58.198 58.200 0.007 0.000 0.817 413 S CB 1.311 64.507 63.200 -0.007 0.000 1.131 413 S HN 1.064 nan 8.310 nan 0.000 0.467 414 V N 0.217 120.098 119.914 -0.055 0.000 2.594 414 V HA -0.053 4.064 4.120 -0.006 0.000 0.253 414 V C 2.436 178.454 176.094 -0.127 0.000 1.069 414 V CA 2.800 65.043 62.300 -0.095 0.000 1.082 414 V CB -1.140 30.641 31.823 -0.069 0.000 0.680 414 V HN 0.934 nan 8.190 nan 0.000 0.469 415 E N -1.113 119.032 120.200 -0.091 0.000 2.072 415 E HA -0.217 4.130 4.350 -0.006 0.000 0.191 415 E C 2.140 178.667 176.600 -0.122 0.000 0.985 415 E CA 1.716 58.063 56.400 -0.089 0.000 0.801 415 E CB -0.490 29.178 29.700 -0.053 0.000 0.750 415 E HN 0.889 nan 8.360 nan 0.000 0.452 416 C N 0.298 119.528 119.300 -0.118 0.000 2.457 416 C HA 0.167 4.624 4.460 -0.006 0.000 0.278 416 C C 2.688 177.370 174.990 -0.513 0.000 1.309 416 C CA 1.088 60.031 59.018 -0.124 0.000 1.735 416 C CB -0.802 26.990 27.740 0.087 0.000 1.992 416 C HN 0.561 nan 8.230 nan 0.000 0.493 417 K N 1.220 121.148 120.400 -0.786 0.000 2.148 417 K HA -0.161 4.156 4.320 -0.006 0.000 0.204 417 K C 2.395 178.614 176.600 -0.634 0.000 1.050 417 K CA 1.335 56.859 56.287 -1.272 0.000 0.942 417 K CB -0.090 31.974 32.500 -0.726 0.000 0.724 417 K HN 0.320 nan 8.250 nan 0.000 0.446 418 K N 0.891 121.075 120.400 -0.360 0.000 2.026 418 K HA -0.067 4.250 4.320 -0.006 0.000 0.208 418 K C 1.822 178.314 176.600 -0.181 0.000 1.048 418 K CA 1.475 57.634 56.287 -0.213 0.000 0.929 418 K CB -0.270 32.146 32.500 -0.141 0.000 0.713 418 K HN 0.360 nan 8.250 nan 0.000 0.439 419 R N -0.607 119.786 120.500 -0.178 0.000 2.357 419 R HA 0.184 4.520 4.340 -0.006 0.000 0.202 419 R C 0.703 176.952 176.300 -0.086 0.000 1.047 419 R CA 0.602 56.640 56.100 -0.105 0.000 1.034 419 R CB -0.153 30.108 30.300 -0.066 0.000 0.875 419 R HN 0.358 nan 8.270 nan 0.000 0.473 420 M N 0.000 119.510 119.600 -0.150 0.000 2.572 420 M HA 0.000 4.476 4.480 -0.006 0.000 0.227 420 M CA 0.000 55.266 55.300 -0.057 0.000 0.988 420 M CB 0.000 32.649 32.600 0.082 0.000 1.302 420 M HN 0.000 nan 8.290 nan 0.000 0.411