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 2w83_1_C DATA FIRST_RESID 386 DATA SEQUENCE AMDPEFMGRE VENLILENTQ LLETKNALNI VKNDLIAKVD ELTCEKDVLQ DATA SEQUENCE GELEAVKQAK LKLEEKN 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 386 A HA 0.000 nan 4.320 nan 0.000 0.244 386 A C 0.000 177.564 177.584 -0.033 0.000 1.274 386 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 386 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 387 M N 1.863 121.448 119.600 -0.026 0.000 2.245 387 M HA 0.213 4.693 4.480 -0.000 0.000 0.344 387 M C -0.529 175.782 176.300 0.018 0.000 1.170 387 M CA 0.111 55.392 55.300 -0.032 0.000 1.135 387 M CB 0.212 32.824 32.600 0.020 0.000 1.574 387 M HN 0.691 nan 8.290 nan 0.000 0.452 388 D N 6.176 126.590 120.400 0.024 0.000 2.389 388 D HA 0.119 4.759 4.640 -0.000 0.000 0.247 388 D C -1.740 174.631 176.300 0.118 0.000 1.128 388 D CA -1.390 52.648 54.000 0.064 0.000 0.884 388 D CB 0.698 41.536 40.800 0.063 0.000 1.194 388 D HN 0.367 nan 8.370 nan 0.000 0.441 389 P HA -0.140 nan 4.420 nan 0.000 0.216 389 P C 0.848 178.193 177.300 0.076 0.000 1.150 389 P CA 1.207 64.349 63.100 0.070 0.000 0.837 389 P CB 0.409 32.134 31.700 0.042 0.000 0.786 390 E N -1.560 118.690 120.200 0.083 0.000 2.106 390 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 390 E C 1.707 178.361 176.600 0.091 0.000 0.984 390 E CA 0.802 57.244 56.400 0.070 0.000 0.806 390 E CB -1.065 28.674 29.700 0.065 0.000 0.750 390 E HN 0.268 nan 8.360 nan 0.000 0.458 391 F N 0.567 120.517 119.950 -0.000 0.000 2.113 391 F HA -0.174 4.353 4.527 -0.000 0.000 0.297 391 F C 1.931 177.731 175.800 -0.000 0.000 1.103 391 F CA 1.204 59.204 58.000 -0.000 0.000 1.248 391 F CB -0.022 38.978 39.000 -0.000 0.000 0.999 391 F HN -0.050 nan 8.300 nan 0.000 0.475 392 M N 0.634 120.319 119.600 0.141 0.000 2.149 392 M HA -0.110 4.370 4.480 -0.000 0.000 0.261 392 M C 2.524 178.775 176.300 -0.083 0.000 1.064 392 M CA 1.512 56.826 55.300 0.024 0.000 1.102 392 M CB -2.270 30.392 32.600 0.104 0.000 1.369 392 M HN 0.353 nan 8.290 nan 0.000 0.408 393 G N -0.335 108.435 108.800 -0.050 0.000 2.402 393 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 393 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 393 G C 1.798 176.637 174.900 -0.101 0.000 1.162 393 G CA 0.564 45.630 45.100 -0.057 0.000 0.777 393 G HN 0.374 nan 8.290 nan 0.000 0.539 394 R N 0.549 120.958 120.500 -0.151 0.000 2.081 394 R HA -0.064 4.276 4.340 -0.000 0.000 0.235 394 R C 2.212 178.377 176.300 -0.225 0.000 1.131 394 R CA 1.442 57.437 56.100 -0.175 0.000 0.960 394 R CB -0.301 29.883 30.300 -0.192 0.000 0.856 394 R HN 0.243 nan 8.270 nan 0.000 0.436 395 E N 0.347 120.337 120.200 -0.350 0.000 2.072 395 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 395 E C 2.157 178.661 176.600 -0.160 0.000 0.985 395 E CA 0.905 57.122 56.400 -0.305 0.000 0.801 395 E CB -0.309 29.136 29.700 -0.425 0.000 0.750 395 E HN 0.152 nan 8.360 nan 0.000 0.452 396 V N 1.643 121.481 119.914 -0.127 0.000 2.255 396 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 396 V C 2.495 178.550 176.094 -0.065 0.000 1.051 396 V CA 2.205 64.460 62.300 -0.073 0.000 1.018 396 V CB -0.427 31.365 31.823 -0.052 0.000 0.641 396 V HN 0.306 nan 8.190 nan 0.000 0.445 397 E N -0.096 120.062 120.200 -0.071 0.000 2.077 397 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 397 E C 2.099 178.666 176.600 -0.056 0.000 0.989 397 E CA 1.417 57.783 56.400 -0.055 0.000 0.800 397 E CB -0.073 29.596 29.700 -0.052 0.000 0.746 397 E HN 0.588 nan 8.360 nan 0.000 0.452 398 N N 0.527 119.182 118.700 -0.075 0.000 2.069 398 N HA -0.176 4.564 4.740 -0.000 0.000 0.191 398 N C 1.960 177.440 175.510 -0.050 0.000 1.031 398 N CA 1.015 54.026 53.050 -0.065 0.000 0.852 398 N CB -0.330 38.106 38.487 -0.086 0.000 1.018 398 N HN 0.207 nan 8.380 nan 0.000 0.423 399 L N 0.464 121.655 121.223 -0.053 0.000 2.072 399 L HA -0.010 4.330 4.340 -0.000 0.000 0.205 399 L C 2.171 179.024 176.870 -0.029 0.000 1.079 399 L CA 0.569 55.386 54.840 -0.038 0.000 0.752 399 L CB -0.272 41.764 42.059 -0.038 0.000 0.906 399 L HN 0.097 nan 8.230 nan 0.000 0.436 400 I N -0.573 119.979 120.570 -0.030 0.000 2.163 400 I HA -0.338 3.832 4.170 -0.000 0.000 0.243 400 I C 2.481 178.586 176.117 -0.021 0.000 1.085 400 I CA 1.223 62.509 61.300 -0.023 0.000 1.347 400 I CB -0.253 37.733 38.000 -0.023 0.000 1.044 400 I HN 0.230 nan 8.210 nan 0.000 0.408 401 L N 0.864 122.073 121.223 -0.023 0.000 1.994 401 L HA -0.249 4.091 4.340 -0.000 0.000 0.208 401 L C 2.469 179.329 176.870 -0.017 0.000 1.071 401 L CA 2.005 56.833 54.840 -0.020 0.000 0.745 401 L CB -0.738 41.308 42.059 -0.022 0.000 0.892 401 L HN 0.241 nan 8.230 nan 0.000 0.431 402 E N -0.931 119.257 120.200 -0.019 0.000 2.077 402 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 402 E C 1.815 178.408 176.600 -0.013 0.000 0.989 402 E CA 1.269 57.660 56.400 -0.016 0.000 0.800 402 E CB 0.000 29.690 29.700 -0.017 0.000 0.746 402 E HN 0.551 nan 8.360 nan 0.000 0.452 403 N N -0.137 118.555 118.700 -0.014 0.000 2.188 403 N HA -0.095 4.645 4.740 -0.000 0.000 0.184 403 N C 1.710 177.215 175.510 -0.009 0.000 1.018 403 N CA 1.561 54.604 53.050 -0.011 0.000 0.858 403 N CB -0.592 37.889 38.487 -0.011 0.000 0.989 403 N HN 0.126 nan 8.380 nan 0.000 0.426 404 T N 1.291 115.839 114.554 -0.010 0.000 2.708 404 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 404 T C 1.877 176.572 174.700 -0.008 0.000 1.037 404 T CA 1.115 63.210 62.100 -0.009 0.000 1.146 404 T CB -0.238 68.624 68.868 -0.010 0.000 0.865 404 T HN 0.321 nan 8.240 nan 0.000 0.435 405 Q N 0.397 120.192 119.800 -0.009 0.000 2.061 405 Q HA -0.041 4.299 4.340 -0.000 0.000 0.204 405 Q C 2.411 178.407 176.000 -0.006 0.000 0.984 405 Q CA 1.264 57.062 55.803 -0.007 0.000 0.846 405 Q CB -0.423 28.310 28.738 -0.008 0.000 0.902 405 Q HN 0.458 nan 8.270 nan 0.000 0.421 406 L N -0.005 121.214 121.223 -0.006 0.000 2.083 406 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 406 L C 2.331 179.199 176.870 -0.005 0.000 1.083 406 L CA 0.439 55.276 54.840 -0.005 0.000 0.752 406 L CB -0.355 41.701 42.059 -0.006 0.000 0.899 406 L HN 0.282 nan 8.230 nan 0.000 0.433 407 L N 0.008 121.228 121.223 -0.005 0.000 2.046 407 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 407 L C 2.330 179.198 176.870 -0.004 0.000 1.077 407 L CA 1.780 56.618 54.840 -0.004 0.000 0.747 407 L CB -0.487 41.569 42.059 -0.005 0.000 0.896 407 L HN 0.205 nan 8.230 nan 0.000 0.432 408 E N -1.048 119.150 120.200 -0.004 0.000 2.077 408 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 408 E C 2.053 178.650 176.600 -0.003 0.000 0.989 408 E CA 1.822 58.219 56.400 -0.004 0.000 0.800 408 E CB -0.314 29.383 29.700 -0.004 0.000 0.746 408 E HN 0.702 nan 8.360 nan 0.000 0.452 409 T N -0.072 114.479 114.554 -0.004 0.000 2.951 409 T HA -0.132 4.217 4.350 -0.000 0.000 0.268 409 T C 1.841 176.539 174.700 -0.003 0.000 1.073 409 T CA 1.198 63.296 62.100 -0.003 0.000 1.134 409 T CB -0.012 68.855 68.868 -0.003 0.000 0.884 409 T HN 0.012 nan 8.240 nan 0.000 0.479 410 K N 0.958 121.357 120.400 -0.003 0.000 2.026 410 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 410 K C 2.163 178.762 176.600 -0.002 0.000 1.048 410 K CA 1.789 58.075 56.287 -0.002 0.000 0.929 410 K CB -0.445 32.053 32.500 -0.002 0.000 0.713 410 K HN 0.559 nan 8.250 nan 0.000 0.439 411 N N 0.218 118.917 118.700 -0.002 0.000 2.069 411 N HA -0.184 4.556 4.740 -0.000 0.000 0.191 411 N C 1.928 177.437 175.510 -0.002 0.000 1.031 411 N CA 1.185 54.234 53.050 -0.002 0.000 0.852 411 N CB -0.213 38.273 38.487 -0.002 0.000 1.018 411 N HN 0.283 nan 8.380 nan 0.000 0.423 412 A N 1.332 124.150 122.820 -0.002 0.000 1.883 412 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 412 A C 2.184 179.767 177.584 -0.002 0.000 1.186 412 A CA 1.186 53.222 52.037 -0.002 0.000 0.624 412 A CB -0.830 18.169 19.000 -0.002 0.000 0.822 412 A HN 0.194 nan 8.150 nan 0.000 0.444 413 L N -0.382 120.840 121.223 -0.002 0.000 2.093 413 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 413 L C 2.423 179.292 176.870 -0.001 0.000 1.085 413 L CA 1.046 55.885 54.840 -0.001 0.000 0.755 413 L CB -0.519 41.540 42.059 -0.001 0.000 0.904 413 L HN 0.410 nan 8.230 nan 0.000 0.435 414 N N 0.277 118.976 118.700 -0.001 0.000 2.120 414 N HA -0.165 4.575 4.740 -0.000 0.000 0.188 414 N C 1.890 177.400 175.510 -0.001 0.000 1.024 414 N CA 1.478 54.527 53.050 -0.001 0.000 0.852 414 N CB -0.128 38.358 38.487 -0.001 0.000 1.003 414 N HN 0.312 nan 8.380 nan 0.000 0.424 415 I N 0.374 120.943 120.570 -0.001 0.000 2.179 415 I HA -0.218 3.952 4.170 -0.000 0.000 0.242 415 I C 2.207 178.323 176.117 -0.001 0.000 1.088 415 I CA 0.709 62.009 61.300 -0.001 0.000 1.357 415 I CB -0.229 37.770 38.000 -0.001 0.000 1.051 415 I HN -0.104 nan 8.210 nan 0.000 0.409 416 V N 1.120 121.033 119.914 -0.001 0.000 2.295 416 V HA -0.319 3.801 4.120 -0.000 0.000 0.246 416 V C 2.545 178.639 176.094 -0.001 0.000 1.049 416 V CA 2.034 64.333 62.300 -0.001 0.000 1.024 416 V CB -0.757 31.066 31.823 -0.001 0.000 0.648 416 V HN 0.448 nan 8.190 nan 0.000 0.447 417 K N 0.348 120.747 120.400 -0.001 0.000 2.044 417 K HA -0.272 4.048 4.320 -0.000 0.000 0.210 417 K C 1.965 178.565 176.600 -0.001 0.000 1.049 417 K CA 2.187 58.474 56.287 -0.001 0.000 0.927 417 K CB -0.275 32.225 32.500 -0.001 0.000 0.713 417 K HN 0.430 nan 8.250 nan 0.000 0.443 418 N N 1.397 120.096 118.700 -0.001 0.000 2.188 418 N HA -0.130 4.610 4.740 -0.000 0.000 0.184 418 N C 1.289 176.799 175.510 -0.001 0.000 1.018 418 N CA 1.332 54.382 53.050 -0.001 0.000 0.858 418 N CB -0.380 38.107 38.487 -0.001 0.000 0.989 418 N HN 0.306 nan 8.380 nan 0.000 0.426 419 D N 0.576 120.976 120.400 -0.001 0.000 2.144 419 D HA -0.032 4.608 4.640 -0.000 0.000 0.200 419 D C 2.146 178.446 176.300 -0.001 0.000 0.978 419 D CA 0.423 54.423 54.000 -0.001 0.000 0.833 419 D CB -0.159 40.641 40.800 -0.001 0.000 0.961 419 D HN 0.226 nan 8.370 nan 0.000 0.470 420 L N 0.390 121.612 121.223 -0.001 0.000 2.056 420 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 420 L C 2.517 179.387 176.870 -0.000 0.000 1.078 420 L CA 0.604 55.444 54.840 -0.001 0.000 0.749 420 L CB -0.240 41.819 42.059 -0.001 0.000 0.901 420 L HN -0.005 nan 8.230 nan 0.000 0.433 421 I N -0.102 120.468 120.570 -0.000 0.000 2.127 421 I HA -0.340 3.829 4.170 -0.000 0.000 0.241 421 I C 2.825 178.942 176.117 -0.000 0.000 1.075 421 I CA 1.319 62.619 61.300 -0.000 0.000 1.334 421 I CB -0.492 37.508 38.000 -0.000 0.000 1.040 421 I HN 0.226 nan 8.210 nan 0.000 0.405 422 A N 0.575 123.395 122.820 -0.000 0.000 1.892 422 A HA -0.315 4.005 4.320 -0.000 0.000 0.218 422 A C 2.277 179.861 177.584 -0.000 0.000 1.188 422 A CA 2.342 54.378 52.037 -0.000 0.000 0.631 422 A CB -0.553 18.447 19.000 -0.000 0.000 0.822 422 A HN 0.279 nan 8.150 nan 0.000 0.447 423 K N -0.442 119.958 120.400 -0.000 0.000 2.057 423 K HA -0.033 4.287 4.320 -0.000 0.000 0.206 423 K C 1.717 178.317 176.600 -0.000 0.000 1.050 423 K CA 1.517 57.804 56.287 -0.000 0.000 0.935 423 K CB -0.556 31.944 32.500 -0.000 0.000 0.715 423 K HN 0.191 nan 8.250 nan 0.000 0.439 424 V N 1.612 121.526 119.914 -0.000 0.000 2.287 424 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 424 V C 1.783 177.877 176.094 -0.000 0.000 1.053 424 V CA 2.234 64.534 62.300 -0.000 0.000 1.027 424 V CB -0.503 31.320 31.823 -0.000 0.000 0.646 424 V HN 0.412 nan 8.190 nan 0.000 0.447 425 D N -0.586 119.814 120.400 -0.000 0.000 2.117 425 D HA -0.190 4.450 4.640 -0.000 0.000 0.197 425 D C 2.195 178.494 176.300 -0.000 0.000 0.987 425 D CA 1.551 55.551 54.000 -0.000 0.000 0.829 425 D CB -0.050 40.749 40.800 -0.000 0.000 0.961 425 D HN 0.598 nan 8.370 nan 0.000 0.460 426 E N 0.351 120.550 120.200 -0.000 0.000 2.051 426 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 426 E C 2.430 179.029 176.600 -0.000 0.000 0.991 426 E CA 0.551 56.951 56.400 -0.000 0.000 0.799 426 E CB -0.056 29.644 29.700 -0.000 0.000 0.748 426 E HN 0.192 nan 8.360 nan 0.000 0.449 427 L N 0.321 121.544 121.223 -0.000 0.000 2.093 427 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 427 L C 2.619 179.488 176.870 -0.000 0.000 1.085 427 L CA 1.395 56.235 54.840 -0.000 0.000 0.755 427 L CB -0.382 41.677 42.059 -0.000 0.000 0.904 427 L HN 0.223 nan 8.230 nan 0.000 0.435 428 T N -1.388 113.166 114.554 -0.000 0.000 2.746 428 T HA -0.251 4.099 4.350 -0.000 0.000 0.267 428 T C 2.011 176.711 174.700 -0.000 0.000 1.039 428 T CA 1.540 63.639 62.100 -0.000 0.000 1.142 428 T CB -0.479 68.389 68.868 -0.000 0.000 0.866 428 T HN 0.453 nan 8.240 nan 0.000 0.444 429 C N 1.588 120.887 119.300 -0.000 0.000 2.432 429 C HA -0.052 4.408 4.460 -0.000 0.000 0.277 429 C C 2.696 177.686 174.990 -0.000 0.000 1.249 429 C CA 0.895 59.913 59.018 -0.000 0.000 1.725 429 C CB -1.099 26.641 27.740 -0.000 0.000 2.028 429 C HN 0.597 nan 8.230 nan 0.000 0.477 430 E N 0.186 120.385 120.200 -0.000 0.000 2.110 430 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 430 E C 2.224 178.823 176.600 -0.000 0.000 0.988 430 E CA 1.224 57.623 56.400 -0.000 0.000 0.804 430 E CB -0.218 29.482 29.700 -0.000 0.000 0.745 430 E HN 0.633 nan 8.360 nan 0.000 0.458 431 K N 1.049 121.449 120.400 -0.000 0.000 2.057 431 K HA -0.238 4.082 4.320 -0.000 0.000 0.207 431 K C 1.807 178.407 176.600 -0.000 0.000 1.049 431 K CA 1.912 58.199 56.287 -0.000 0.000 0.931 431 K CB -0.044 32.456 32.500 -0.000 0.000 0.714 431 K HN -0.018 nan 8.250 nan 0.000 0.440 432 D N -0.282 120.118 120.400 -0.000 0.000 2.117 432 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 432 D C 1.768 178.068 176.300 -0.000 0.000 0.987 432 D CA 1.046 55.046 54.000 -0.000 0.000 0.829 432 D CB 0.186 40.986 40.800 -0.000 0.000 0.961 432 D HN 0.039 nan 8.370 nan 0.000 0.460 433 V N 0.384 120.298 119.914 -0.000 0.000 2.332 433 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 433 V C 2.588 178.682 176.094 -0.000 0.000 1.055 433 V CA 1.366 63.666 62.300 -0.000 0.000 1.038 433 V CB -0.491 31.332 31.823 -0.000 0.000 0.651 433 V HN 0.332 nan 8.190 nan 0.000 0.450 434 L N -0.769 120.454 121.223 -0.000 0.000 2.093 434 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 434 L C 2.680 179.550 176.870 -0.000 0.000 1.085 434 L CA 1.530 56.370 54.840 -0.000 0.000 0.755 434 L CB -0.503 41.556 42.059 -0.000 0.000 0.904 434 L HN 0.371 nan 8.230 nan 0.000 0.435 435 Q N -0.486 119.314 119.800 -0.000 0.000 2.084 435 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 435 Q C 2.308 178.308 176.000 -0.000 0.000 0.978 435 Q CA 1.515 57.318 55.803 -0.000 0.000 0.844 435 Q CB -0.448 28.290 28.738 -0.000 0.000 0.898 435 Q HN 0.604 nan 8.270 nan 0.000 0.426 436 G N 0.797 109.597 108.800 -0.000 0.000 2.422 436 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.218 436 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.218 436 G C 1.066 175.966 174.900 -0.000 0.000 1.146 436 G CA 0.731 45.831 45.100 -0.000 0.000 0.769 436 G HN 0.315 nan 8.290 nan 0.000 0.547 437 E N -0.210 119.990 120.200 -0.000 0.000 2.072 437 E HA 0.037 4.386 4.350 -0.000 0.000 0.191 437 E C 2.520 179.120 176.600 -0.000 0.000 0.985 437 E CA 0.244 56.644 56.400 -0.000 0.000 0.801 437 E CB -0.149 29.551 29.700 -0.000 0.000 0.750 437 E HN 0.339 nan 8.360 nan 0.000 0.452 438 L N 1.008 122.231 121.223 -0.000 0.000 2.046 438 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 438 L C 2.251 179.121 176.870 -0.000 0.000 1.077 438 L CA 1.396 56.236 54.840 -0.000 0.000 0.747 438 L CB -0.181 41.878 42.059 -0.000 0.000 0.896 438 L HN 0.161 nan 8.230 nan 0.000 0.432 439 E N -0.478 119.722 120.200 -0.000 0.000 2.106 439 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 439 E C 2.201 178.801 176.600 -0.000 0.000 0.984 439 E CA 1.048 57.447 56.400 -0.000 0.000 0.806 439 E CB -0.136 29.564 29.700 -0.000 0.000 0.750 439 E HN 0.528 nan 8.360 nan 0.000 0.458 440 A N 0.781 123.601 122.820 -0.000 0.000 1.898 440 A HA -0.121 4.198 4.320 -0.000 0.000 0.216 440 A C 2.455 180.039 177.584 -0.000 0.000 1.181 440 A CA 1.067 53.104 52.037 -0.000 0.000 0.620 440 A CB -0.466 18.534 19.000 -0.000 0.000 0.819 440 A HN 0.115 nan 8.150 nan 0.000 0.442 441 V N -0.036 119.878 119.914 -0.000 0.000 2.453 441 V HA -0.198 3.922 4.120 -0.000 0.000 0.247 441 V C 2.363 178.457 176.094 -0.000 0.000 1.048 441 V CA 2.097 64.397 62.300 -0.000 0.000 1.049 441 V CB -0.622 31.201 31.823 -0.000 0.000 0.672 441 V HN 0.503 nan 8.190 nan 0.000 0.457 442 K N -0.456 119.944 120.400 -0.000 0.000 2.147 442 K HA -0.182 4.138 4.320 -0.000 0.000 0.205 442 K C 2.358 178.958 176.600 -0.000 0.000 1.049 442 K CA 1.109 57.396 56.287 -0.000 0.000 0.936 442 K CB -0.136 32.364 32.500 -0.000 0.000 0.722 442 K HN 0.394 nan 8.250 nan 0.000 0.446 443 Q N -0.121 119.679 119.800 -0.000 0.000 2.119 443 Q HA -0.096 4.244 4.340 -0.000 0.000 0.201 443 Q C 2.130 178.130 176.000 -0.000 0.000 0.972 443 Q CA 1.479 57.282 55.803 -0.000 0.000 0.847 443 Q CB -0.125 28.613 28.738 -0.000 0.000 0.903 443 Q HN 0.316 nan 8.270 nan 0.000 0.433 444 A N 1.114 123.933 122.820 -0.000 0.000 1.898 444 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 444 A C 2.112 179.696 177.584 -0.000 0.000 1.181 444 A CA 1.820 53.857 52.037 -0.000 0.000 0.620 444 A CB -0.362 18.638 19.000 -0.000 0.000 0.819 444 A HN 0.262 nan 8.150 nan 0.000 0.442 445 K N 0.013 120.413 120.400 -0.000 0.000 2.103 445 K HA -0.067 4.253 4.320 -0.000 0.000 0.207 445 K C 1.672 178.272 176.600 -0.000 0.000 1.048 445 K CA 1.490 57.777 56.287 -0.000 0.000 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