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_F DATA FIRST_RESID 358 DATA SEQUENCE AVVCQGCHNA IDPEVQRVTY NNFSWHASTE CFLCSCCSKC LIGQKFMPVE DATA SEQUENCE GMVFCSVECK KRM 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 0.000 177.533 177.584 -0.085 0.000 1.274 358 A CA 0.000 51.999 52.037 -0.063 0.000 0.836 358 A CB 0.000 18.967 19.000 -0.055 0.000 0.831 359 V N 2.226 122.085 119.914 -0.092 0.000 2.439 359 V HA 0.442 4.562 4.120 -0.000 0.000 0.271 359 V C -0.267 175.738 176.094 -0.147 0.000 1.040 359 V CA -0.079 62.149 62.300 -0.120 0.000 1.002 359 V CB 0.685 32.437 31.823 -0.118 0.000 1.000 359 V HN 0.462 nan 8.190 nan 0.000 0.477 360 V N 4.905 124.718 119.914 -0.168 0.000 2.435 360 V HA 0.249 4.369 4.120 -0.000 0.000 0.290 360 V C 0.404 176.371 176.094 -0.213 0.000 1.030 360 V CA -0.668 61.511 62.300 -0.202 0.000 0.881 360 V CB 1.691 33.355 31.823 -0.265 0.000 0.983 360 V HN 1.033 nan 8.190 nan 0.000 0.445 361 C N 4.331 123.502 119.300 -0.214 0.000 2.633 361 C HA 0.108 4.568 4.460 -0.000 0.000 0.415 361 C C 1.890 176.781 174.990 -0.165 0.000 1.393 361 C CA 0.029 58.918 59.018 -0.214 0.000 1.700 361 C CB 0.226 27.910 27.740 -0.093 0.000 2.541 361 C HN 1.057 nan 8.230 nan 0.000 0.603 362 Q N 4.358 123.914 119.800 -0.407 0.000 2.297 362 Q HA 0.078 4.418 4.340 -0.000 0.000 0.204 362 Q C 1.835 177.783 176.000 -0.086 0.000 0.962 362 Q CA 2.278 57.861 55.803 -0.366 0.000 0.879 362 Q CB -0.243 27.986 28.738 -0.848 0.000 0.947 362 Q HN 0.995 nan 8.270 nan 0.000 0.462 363 G N -0.286 108.562 108.800 0.080 0.000 2.454 363 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.214 363 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.214 363 G C 1.518 176.529 174.900 0.185 0.000 1.217 363 G CA 0.899 46.172 45.100 0.287 0.000 0.799 363 G HN 0.618 nan 8.290 nan 0.000 0.538 364 C N -2.795 116.621 119.300 0.193 0.000 2.912 364 C HA 0.438 4.898 4.460 -0.000 0.000 0.274 364 C C 1.358 176.465 174.990 0.194 0.000 1.248 364 C CA 0.551 59.670 59.018 0.170 0.000 1.694 364 C CB -1.056 26.782 27.740 0.164 0.000 2.024 364 C HN 0.701 nan 8.230 nan 0.000 0.605 365 H N 1.543 120.645 119.070 0.053 0.000 2.992 365 H HA -0.133 4.423 4.556 -0.000 0.000 0.266 365 H C -0.740 174.612 175.328 0.040 0.000 1.200 365 H CA 1.220 57.285 56.048 0.028 0.000 1.135 365 H CB -1.498 28.276 29.762 0.020 0.000 1.282 365 H HN 0.672 nan 8.280 nan 0.000 0.351 366 N N -0.180 118.530 118.700 0.016 0.000 2.432 366 N HA 0.531 5.271 4.740 -0.000 0.000 0.292 366 N C -0.059 175.459 175.510 0.014 0.000 1.193 366 N CA 0.108 53.165 53.050 0.011 0.000 0.878 366 N CB 1.283 39.824 38.487 0.090 0.000 1.252 366 N HN 0.335 nan 8.380 nan 0.000 0.520 367 A N 0.749 123.570 122.820 0.000 0.000 2.498 367 A HA 0.254 4.574 4.320 -0.000 0.000 0.239 367 A C 0.316 177.917 177.584 0.029 0.000 1.068 367 A CA 0.069 52.093 52.037 -0.022 0.000 0.766 367 A CB -0.451 18.539 19.000 -0.016 0.000 1.003 367 A HN 0.591 nan 8.150 nan 0.000 0.497 368 I N 2.257 122.763 120.570 -0.106 0.000 2.304 368 I HA 0.099 4.269 4.170 -0.000 0.000 0.291 368 I C 0.084 176.184 176.117 -0.027 0.000 1.018 368 I CA -0.618 60.602 61.300 -0.133 0.000 1.260 368 I CB 1.087 38.902 38.000 -0.308 0.000 1.390 368 I HN 0.668 nan 8.210 nan 0.000 0.475 369 D N 10.151 130.579 120.400 0.046 0.000 2.581 369 D HA -0.049 4.591 4.640 -0.000 0.000 0.238 369 D C -1.184 175.116 176.300 0.000 0.000 1.145 369 D CA -1.263 52.753 54.000 0.027 0.000 0.866 369 D CB 1.004 41.832 40.800 0.047 0.000 1.151 369 D HN 0.313 nan 8.370 nan 0.000 0.500 370 P HA -0.153 nan 4.420 nan 0.000 0.223 370 P C 0.332 177.625 177.300 -0.012 0.000 1.144 370 P CA 1.058 64.147 63.100 -0.019 0.000 0.783 370 P CB 0.030 31.719 31.700 -0.019 0.000 0.771 371 E N -0.528 119.670 120.200 -0.002 0.000 2.501 371 E HA 0.171 4.521 4.350 -0.000 0.000 0.201 371 E C 0.525 177.128 176.600 0.006 0.000 1.016 371 E CA -0.297 56.104 56.400 0.000 0.000 0.920 371 E CB 0.031 29.732 29.700 0.001 0.000 1.023 371 E HN 0.048 nan 8.360 nan 0.000 0.474 372 V N 0.231 120.152 119.914 0.012 0.000 2.617 372 V HA 0.330 4.450 4.120 -0.000 0.000 0.298 372 V C -0.120 175.981 176.094 0.012 0.000 1.048 372 V CA -1.251 61.062 62.300 0.021 0.000 0.964 372 V CB 1.459 33.310 31.823 0.047 0.000 1.004 372 V HN 0.227 nan 8.190 nan 0.000 0.466 373 Q N 3.808 123.615 119.800 0.012 0.000 2.364 373 Q HA 0.540 4.880 4.340 -0.000 0.000 0.267 373 Q C -0.225 175.778 176.000 0.004 0.000 0.999 373 Q CA -0.046 55.759 55.803 0.003 0.000 0.886 373 Q CB 0.881 29.619 28.738 0.001 0.000 1.243 373 Q HN 1.007 nan 8.270 nan 0.000 0.415 374 R N 1.046 121.539 120.500 -0.013 0.000 2.764 374 R HA 0.583 4.923 4.340 -0.000 0.000 0.270 374 R C -1.629 174.643 176.300 -0.046 0.000 1.014 374 R CA -0.858 55.231 56.100 -0.019 0.000 0.904 374 R CB 0.212 30.490 30.300 -0.037 0.000 1.236 374 R HN 0.468 nan 8.270 nan 0.000 0.466 375 V N 1.234 121.103 119.914 -0.075 0.000 2.530 375 V HA 0.377 4.497 4.120 -0.000 0.000 0.282 375 V C 0.030 176.157 176.094 0.056 0.000 1.048 375 V CA 0.005 62.192 62.300 -0.188 0.000 0.997 375 V CB 1.211 32.601 31.823 -0.721 0.000 0.987 375 V HN 0.786 nan 8.190 nan 0.000 0.477 376 T N 5.094 119.690 114.554 0.069 0.000 2.890 376 T HA 0.522 4.872 4.350 -0.000 0.000 0.295 376 T C -1.462 173.429 174.700 0.318 0.000 0.993 376 T CA -0.300 61.911 62.100 0.185 0.000 0.979 376 T CB 0.678 69.591 68.868 0.075 0.000 0.967 376 T HN 0.577 nan 8.240 nan 0.000 0.441 377 Y N 4.530 125.041 120.300 0.351 0.000 2.421 377 Y HA 0.394 4.944 4.550 -0.000 0.000 0.339 377 Y C 0.592 176.729 175.900 0.394 0.000 0.996 377 Y CA -0.511 57.818 58.100 0.381 0.000 1.046 377 Y CB 0.954 39.706 38.460 0.486 0.000 1.226 377 Y HN 0.741 nan 8.280 nan 0.000 0.445 378 N N 1.734 120.320 118.700 -0.192 0.000 1.175 378 N HA -0.350 4.390 4.740 -0.000 0.000 0.114 378 N C -0.092 175.372 175.510 -0.075 0.000 0.804 378 N CA 1.927 54.927 53.050 -0.084 0.000 0.858 378 N CB -0.736 37.834 38.487 0.139 0.000 1.032 378 N HN 0.885 nan 8.380 nan 0.000 0.617 379 N N 0.431 118.995 118.700 -0.226 0.000 2.313 379 N HA 0.252 4.992 4.740 -0.000 0.000 0.207 379 N C -0.553 174.657 175.510 -0.499 0.000 1.141 379 N CA 0.257 53.097 53.050 -0.350 0.000 0.830 379 N CB -0.208 38.044 38.487 -0.391 0.000 1.008 379 N HN 0.230 nan 8.380 nan 0.000 0.481 380 F N 0.237 120.132 119.950 -0.091 0.000 2.425 380 F HA 0.590 5.117 4.527 -0.000 0.000 0.331 380 F C 0.539 176.115 175.800 -0.374 0.000 1.085 380 F CA -0.880 56.930 58.000 -0.317 0.000 1.028 380 F CB 1.564 40.301 39.000 -0.437 0.000 1.177 380 F HN -0.215 nan 8.300 nan 0.000 0.487 381 S N 1.833 117.307 115.700 -0.378 0.000 2.536 381 S HA 0.528 4.997 4.470 -0.000 0.000 0.287 381 S C -1.562 172.788 174.600 -0.416 0.000 1.101 381 S CA -0.836 57.218 58.200 -0.243 0.000 0.950 381 S CB 1.480 64.585 63.200 -0.158 0.000 1.056 381 S HN 0.501 nan 8.310 nan 0.000 0.481 382 W N 1.047 122.317 121.300 -0.050 0.000 2.844 382 W HA 0.337 4.997 4.660 -0.000 0.000 0.340 382 W C -0.231 176.235 176.519 -0.088 0.000 1.093 382 W CA -0.747 56.585 57.345 -0.022 0.000 1.212 382 W CB 0.773 30.308 29.460 0.125 0.000 1.422 382 W HN 0.727 nan 8.180 nan 0.000 0.515 383 H N 0.975 120.175 119.070 0.217 0.000 3.094 383 H HA 0.098 4.654 4.556 -0.000 0.000 0.320 383 H C 0.728 176.133 175.328 0.128 0.000 1.000 383 H CA 0.561 56.686 56.048 0.128 0.000 1.413 383 H CB 0.714 30.537 29.762 0.101 0.000 1.405 383 H HN 0.433 nan 8.280 nan 0.000 0.586 384 A N 3.741 126.663 122.820 0.170 0.000 3.026 384 A HA 0.279 4.598 4.320 -0.000 0.000 0.272 384 A C 0.251 177.896 177.584 0.102 0.000 1.782 384 A CA 0.282 52.367 52.037 0.081 0.000 1.451 384 A CB -0.456 18.555 19.000 0.018 0.000 1.081 384 A HN 0.514 nan 8.150 nan 0.000 0.611 385 S N -0.078 115.706 115.700 0.139 0.000 2.595 385 S HA 0.475 4.945 4.470 -0.000 0.000 0.281 385 S C 0.983 175.637 174.600 0.089 0.000 1.117 385 S CA 0.265 58.525 58.200 0.099 0.000 0.873 385 S CB 1.159 64.412 63.200 0.088 0.000 1.108 385 S HN 0.835 nan 8.310 nan 0.000 0.477 386 T N -0.017 114.567 114.554 0.051 0.000 3.163 386 T HA 0.202 4.552 4.350 -0.000 0.000 0.260 386 T C 0.880 175.597 174.700 0.028 0.000 1.156 386 T CA 0.725 62.844 62.100 0.032 0.000 1.072 386 T CB -0.326 68.552 68.868 0.017 0.000 0.937 386 T HN 0.703 nan 8.240 nan 0.000 0.528 387 E N -0.827 119.398 120.200 0.042 0.000 2.415 387 E HA 0.157 4.507 4.350 -0.000 0.000 0.197 387 E C 1.188 177.837 176.600 0.081 0.000 1.007 387 E CA 0.118 56.542 56.400 0.041 0.000 0.890 387 E CB 0.296 30.008 29.700 0.020 0.000 0.891 387 E HN 0.579 nan 8.360 nan 0.000 0.496 388 C N -0.385 118.996 119.300 0.134 0.000 2.485 388 C HA 0.201 4.661 4.460 -0.000 0.000 0.445 388 C C 0.686 175.829 174.990 0.255 0.000 1.404 388 C CA -0.597 58.568 59.018 0.244 0.000 2.577 388 C CB -0.262 27.695 27.740 0.360 0.000 2.780 388 C HN 0.267 nan 8.230 nan 0.000 0.574 389 F N 3.386 123.323 119.950 -0.021 0.000 2.567 389 F HA 0.629 5.156 4.527 -0.000 0.000 0.352 389 F C -0.608 175.009 175.800 -0.304 0.000 1.229 389 F CA -0.647 57.156 58.000 -0.328 0.000 1.228 389 F CB -0.491 38.290 39.000 -0.366 0.000 1.568 389 F HN 0.010 nan 8.300 nan 0.000 0.634 390 L N 4.071 124.976 121.223 -0.531 0.000 2.388 390 L HA 0.339 4.679 4.340 -0.000 0.000 0.264 390 L C -0.598 175.996 176.870 -0.460 0.000 0.998 390 L CA -0.994 53.616 54.840 -0.383 0.000 0.817 390 L CB 1.461 43.424 42.059 -0.161 0.000 1.338 390 L HN 0.424 nan 8.230 nan 0.000 0.414 391 C N 0.984 120.078 119.300 -0.344 0.000 2.590 391 C HA 0.063 4.523 4.460 -0.000 0.000 0.411 391 C C 1.927 176.795 174.990 -0.205 0.000 1.420 391 C CA 0.136 58.990 59.018 -0.273 0.000 1.643 391 C CB -0.418 27.257 27.740 -0.109 0.000 2.528 391 C HN 0.913 nan 8.230 nan 0.000 0.606 392 S N 3.193 118.707 115.700 -0.311 0.000 2.419 392 S HA -0.159 4.311 4.470 -0.000 0.000 0.235 392 S C 1.756 176.364 174.600 0.013 0.000 1.019 392 S CA 1.524 59.607 58.200 -0.194 0.000 0.982 392 S CB -0.193 62.778 63.200 -0.382 0.000 0.789 392 S HN 0.971 nan 8.310 nan 0.000 0.490 393 C N 0.790 120.165 119.300 0.125 0.000 3.047 393 C HA 0.051 4.511 4.460 -0.000 0.000 0.286 393 C C 2.962 177.984 174.990 0.052 0.000 1.337 393 C CA 0.718 59.817 59.018 0.135 0.000 1.696 393 C CB -0.982 26.874 27.740 0.192 0.000 2.160 393 C HN 0.768 nan 8.230 nan 0.000 0.545 394 C N 0.446 119.768 119.300 0.037 0.000 2.791 394 C HA 0.439 4.899 4.460 -0.000 0.000 0.270 394 C C 1.379 176.361 174.990 -0.013 0.000 1.257 394 C CA 0.500 59.524 59.018 0.010 0.000 1.699 394 C CB -1.360 26.386 27.740 0.009 0.000 1.904 394 C HN 0.720 nan 8.230 nan 0.000 0.603 395 S N 0.028 115.708 115.700 -0.033 0.000 3.382 395 S HA -0.229 4.240 4.470 -0.000 0.000 0.293 395 S C 0.302 174.864 174.600 -0.063 0.000 1.262 395 S CA 1.251 59.420 58.200 -0.052 0.000 0.969 395 S CB -1.619 61.565 63.200 -0.027 0.000 1.136 395 S HN 0.950 nan 8.310 nan 0.000 0.635 396 K N 1.215 121.575 120.400 -0.066 0.000 2.451 396 K HA 0.209 4.529 4.320 -0.000 0.000 0.280 396 K C 0.516 177.049 176.600 -0.111 0.000 1.020 396 K CA -0.030 56.217 56.287 -0.068 0.000 1.008 396 K CB 0.413 32.881 32.500 -0.053 0.000 0.917 396 K HN 0.437 nan 8.250 nan 0.000 0.478 397 C N 6.071 125.323 119.300 -0.081 0.000 2.629 397 C HA 0.167 4.627 4.460 -0.000 0.000 0.410 397 C C 1.383 176.313 174.990 -0.101 0.000 1.339 397 C CA -0.446 58.520 59.018 -0.086 0.000 1.810 397 C CB -1.120 26.604 27.740 -0.026 0.000 2.549 397 C HN 0.915 nan 8.230 nan 0.000 0.589 398 L N 6.278 127.390 121.223 -0.185 0.000 2.640 398 L HA 0.288 4.628 4.340 -0.000 0.000 0.230 398 L C 0.690 177.637 176.870 0.129 0.000 1.123 398 L CA -0.084 54.656 54.840 -0.165 0.000 0.900 398 L CB -0.341 41.340 42.059 -0.631 0.000 1.146 398 L HN 0.646 nan 8.230 nan 0.000 0.484 399 I N 1.541 122.220 120.570 0.183 0.000 2.752 399 I HA -0.026 4.144 4.170 -0.000 0.000 0.286 399 I C 1.486 177.656 176.117 0.090 0.000 1.180 399 I CA 0.925 62.315 61.300 0.150 0.000 1.404 399 I CB 0.152 38.205 38.000 0.089 0.000 1.389 399 I HN 0.386 nan 8.210 nan 0.000 0.549 400 G N 3.925 112.777 108.800 0.087 0.000 2.155 400 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.257 400 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.257 400 G C 0.182 175.135 174.900 0.088 0.000 0.983 400 G CA -0.262 44.882 45.100 0.074 0.000 0.676 400 G HN 0.543 nan 8.290 nan 0.000 0.528 401 Q N -0.381 119.493 119.800 0.123 0.000 2.306 401 Q HA 0.704 5.044 4.340 -0.000 0.000 0.269 401 Q C 0.484 176.584 176.000 0.167 0.000 1.053 401 Q CA -0.006 55.860 55.803 0.105 0.000 0.879 401 Q CB 0.954 29.729 28.738 0.061 0.000 1.344 401 Q HN 0.716 nan 8.270 nan 0.000 0.464 402 K N 1.027 121.482 120.400 0.091 0.000 2.436 402 K HA 0.398 4.718 4.320 -0.000 0.000 0.275 402 K C -0.278 176.388 176.600 0.109 0.000 0.999 402 K CA 0.266 56.581 56.287 0.046 0.000 0.980 402 K CB -0.516 31.975 32.500 -0.014 0.000 0.919 402 K HN 0.521 nan 8.250 nan 0.000 0.484 403 F N -1.631 118.268 119.950 -0.085 0.000 2.631 403 F HA 0.738 5.265 4.527 -0.000 0.000 0.308 403 F C -0.637 175.085 175.800 -0.131 0.000 1.097 403 F CA -1.681 56.230 58.000 -0.147 0.000 0.952 403 F CB 1.799 40.663 39.000 -0.227 0.000 1.307 403 F HN 0.299 nan 8.300 nan 0.000 0.450 404 M N 4.706 124.305 119.600 -0.002 0.000 2.018 404 M HA 0.360 4.840 4.480 -0.000 0.000 0.311 404 M C -2.769 173.600 176.300 0.114 0.000 0.928 404 M CA -1.747 53.543 55.300 -0.017 0.000 0.911 404 M CB 1.896 34.541 32.600 0.076 0.000 1.447 404 M HN 0.311 nan 8.290 nan 0.000 0.407 405 P HA 0.201 nan 4.420 nan 0.000 0.276 405 P C -0.870 176.540 177.300 0.184 0.000 1.235 405 P CA -0.222 62.964 63.100 0.143 0.000 0.772 405 P CB 1.141 32.965 31.700 0.207 0.000 0.871 406 V N 3.857 123.873 119.914 0.171 0.000 2.462 406 V HA 0.161 4.281 4.120 -0.000 0.000 0.288 406 V C 0.592 176.763 176.094 0.128 0.000 1.020 406 V CA -0.444 61.977 62.300 0.200 0.000 0.857 406 V CB 0.810 32.822 31.823 0.316 0.000 1.013 406 V HN 0.649 nan 8.190 nan 0.000 0.431 407 E N 3.291 123.583 120.200 0.154 0.000 3.289 407 E HA -0.299 4.051 4.350 -0.000 0.000 0.386 407 E C 1.488 177.993 176.600 -0.158 0.000 1.526 407 E CA 1.895 58.377 56.400 0.135 0.000 1.519 407 E CB -1.100 28.671 29.700 0.118 0.000 1.657 407 E HN 0.971 nan 8.360 nan 0.000 0.479 408 G N 0.716 109.312 108.800 -0.340 0.000 3.314 408 G HA2 0.382 4.342 3.960 -0.000 0.000 0.238 408 G HA3 0.382 4.342 3.960 -0.000 0.000 0.238 408 G C 0.546 175.253 174.900 -0.321 0.000 1.184 408 G CA 0.132 44.742 45.100 -0.818 0.000 0.806 408 G HN 0.027 nan 8.290 nan 0.000 0.536 409 M N 0.658 120.138 119.600 -0.200 0.000 2.598 409 M HA 0.578 5.058 4.480 -0.000 0.000 0.317 409 M C -0.720 175.318 176.300 -0.437 0.000 1.179 409 M CA -1.051 54.074 55.300 -0.291 0.000 0.936 409 M CB 2.811 35.235 32.600 -0.292 0.000 1.713 409 M HN -0.092 nan 8.290 nan 0.000 0.460 410 V N -0.588 118.880 119.914 -0.744 0.000 2.841 410 V HA 0.755 4.875 4.120 -0.000 0.000 0.310 410 V C -1.545 173.942 176.094 -1.012 0.000 1.090 410 V CA -0.789 61.076 62.300 -0.725 0.000 0.930 410 V CB 1.729 33.150 31.823 -0.670 0.000 1.014 410 V HN 0.732 nan 8.190 nan 0.000 0.425 411 F N 2.584 122.468 119.950 -0.110 0.000 2.547 411 F HA 0.799 5.326 4.527 -0.000 0.000 0.316 411 F C 0.768 176.518 175.800 -0.084 0.000 1.121 411 F CA 0.019 57.956 58.000 -0.105 0.000 0.911 411 F CB 1.116 40.076 39.000 -0.068 0.000 1.179 411 F HN 1.072 nan 8.300 nan 0.000 0.443 412 C N 1.447 120.775 119.300 0.047 0.000 5.885 412 C HA -0.185 4.275 4.460 -0.000 0.000 0.328 412 C C 0.298 175.316 174.990 0.047 0.000 2.433 412 C CA 1.092 60.136 59.018 0.043 0.000 2.197 412 C CB -1.837 25.948 27.740 0.075 0.000 3.236 412 C HN 1.696 nan 8.230 nan 0.000 0.260 413 S N -1.365 114.377 115.700 0.069 0.000 2.611 413 S HA 0.609 5.079 4.470 -0.000 0.000 0.268 413 S C -0.080 174.505 174.600 -0.026 0.000 1.156 413 S CA 0.036 58.243 58.200 0.011 0.000 0.817 413 S CB 1.302 64.499 63.200 -0.005 0.000 1.122 413 S HN 1.375 nan 8.310 nan 0.000 0.466 414 V N 2.044 121.928 119.914 -0.049 0.000 2.332 414 V HA -0.175 3.945 4.120 -0.000 0.000 0.248 414 V C 2.806 178.827 176.094 -0.121 0.000 1.055 414 V CA 2.481 64.730 62.300 -0.084 0.000 1.038 414 V CB -1.030 30.757 31.823 -0.060 0.000 0.651 414 V HN 0.965 nan 8.190 nan 0.000 0.450 415 E N -0.945 119.202 120.200 -0.089 0.000 2.072 415 E HA -0.227 4.123 4.350 -0.000 0.000 0.191 415 E C 2.337 178.863 176.600 -0.123 0.000 0.985 415 E CA 1.735 58.081 56.400 -0.090 0.000 0.801 415 E CB -1.066 28.601 29.700 -0.055 0.000 0.750 415 E HN 0.586 nan 8.360 nan 0.000 0.452 416 C N 1.609 120.842 119.300 -0.112 0.000 2.446 416 C HA -0.050 4.410 4.460 -0.000 0.000 0.277 416 C C 2.783 177.524 174.990 -0.414 0.000 1.275 416 C CA 1.015 59.965 59.018 -0.113 0.000 1.727 416 C CB -0.768 27.006 27.740 0.056 0.000 2.010 416 C HN 0.506 nan 8.230 nan 0.000 0.486 417 K N 1.327 121.300 120.400 -0.712 0.000 2.063 417 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 417 K C 2.319 178.532 176.600 -0.644 0.000 1.048 417 K CA 2.184 57.709 56.287 -1.270 0.000 0.928 417 K CB -0.190 31.842 32.500 -0.779 0.000 0.713 417 K HN 0.449 nan 8.250 nan 0.000 0.442 418 K N 1.192 121.381 120.400 -0.350 0.000 2.211 418 K HA -0.105 4.215 4.320 -0.000 0.000 0.203 418 K C 1.989 178.490 176.600 -0.165 0.000 1.050 418 K CA 1.553 57.716 56.287 -0.207 0.000 0.945 418 K CB -0.506 31.912 32.500 -0.136 0.000 0.732 418 K HN 0.287 nan 8.250 nan 0.000 0.451 419 R N -1.116 119.281 120.500 -0.171 0.000 2.189 419 R HA 0.148 4.488 4.340 -0.000 0.000 0.223 419 R C 0.870 177.121 176.300 -0.081 0.000 1.092 419 R CA 0.812 56.852 56.100 -0.101 0.000 0.989 419 R CB -0.165 30.093 30.300 -0.069 0.000 0.876 419 R HN 0.450 nan 8.270 nan 0.000 0.457 420 M N 0.000 119.518 119.600 -0.137 0.000 2.572 420 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 420 M CA 0.000 55.273 55.300 -0.044 0.000 0.988 420 M CB 0.000 32.657 32.600 0.095 0.000 1.302 420 M HN 0.000 nan 8.290 nan 0.000 0.411