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_D DATA FIRST_RESID 391 DATA SEQUENCE FMGREVENLI LENTQLLETK NALNIVKNDL IAKVDELTCE KDVLQGELEA DATA SEQUENCE VKQAKLKLEE KN 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 391 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 391 F C 0.000 175.800 175.800 -0.000 0.000 0.967 391 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 391 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 392 M N 0.560 120.251 119.600 0.153 0.000 2.254 392 M HA 0.047 4.527 4.480 -0.000 0.000 0.265 392 M C 2.101 178.398 176.300 -0.006 0.000 1.066 392 M CA 1.833 57.156 55.300 0.039 0.000 1.123 392 M CB -0.763 31.893 32.600 0.094 0.000 1.388 392 M HN 0.429 nan 8.290 nan 0.000 0.425 393 G N -0.027 108.787 108.800 0.022 0.000 2.448 393 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.219 393 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.219 393 G C 1.613 176.500 174.900 -0.022 0.000 1.127 393 G CA 0.635 45.738 45.100 0.006 0.000 0.766 393 G HN 0.345 nan 8.290 nan 0.000 0.552 394 R N 0.275 120.744 120.500 -0.052 0.000 2.062 394 R HA 0.021 4.361 4.340 -0.000 0.000 0.229 394 R C 2.485 178.729 176.300 -0.094 0.000 1.128 394 R CA 1.351 57.404 56.100 -0.078 0.000 0.960 394 R CB -0.223 30.005 30.300 -0.119 0.000 0.855 394 R HN 0.425 nan 8.270 nan 0.000 0.432 395 E N -0.470 119.653 120.200 -0.128 0.000 2.070 395 E HA -0.226 4.124 4.350 -0.000 0.000 0.197 395 E C 1.913 178.476 176.600 -0.061 0.000 1.004 395 E CA 1.855 58.193 56.400 -0.103 0.000 0.805 395 E CB -0.034 29.601 29.700 -0.110 0.000 0.744 395 E HN 0.172 nan 8.360 nan 0.000 0.451 396 V N 1.355 121.241 119.914 -0.047 0.000 2.358 396 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 396 V C 2.069 178.148 176.094 -0.025 0.000 1.047 396 V CA 1.790 64.073 62.300 -0.029 0.000 1.035 396 V CB -0.484 31.328 31.823 -0.019 0.000 0.658 396 V HN 0.233 nan 8.190 nan 0.000 0.452 397 E N 0.448 120.633 120.200 -0.025 0.000 2.085 397 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 397 E C 2.097 178.684 176.600 -0.022 0.000 0.994 397 E CA 1.443 57.832 56.400 -0.019 0.000 0.801 397 E CB -0.249 29.441 29.700 -0.017 0.000 0.743 397 E HN 0.583 nan 8.360 nan 0.000 0.453 398 N N 0.716 119.398 118.700 -0.030 0.000 2.188 398 N HA -0.113 4.627 4.740 -0.000 0.000 0.184 398 N C 1.956 177.451 175.510 -0.025 0.000 1.018 398 N CA 0.782 53.815 53.050 -0.029 0.000 0.858 398 N CB -0.159 38.305 38.487 -0.038 0.000 0.989 398 N HN 0.169 nan 8.380 nan 0.000 0.426 399 L N 0.552 121.760 121.223 -0.026 0.000 2.109 399 L HA -0.014 4.326 4.340 -0.000 0.000 0.207 399 L C 2.172 179.033 176.870 -0.016 0.000 1.086 399 L CA 0.633 55.461 54.840 -0.021 0.000 0.760 399 L CB -0.242 41.804 42.059 -0.022 0.000 0.910 399 L HN 0.070 nan 8.230 nan 0.000 0.437 400 I N -0.598 119.963 120.570 -0.015 0.000 2.226 400 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 400 I C 2.456 178.567 176.117 -0.010 0.000 1.100 400 I CA 0.969 62.262 61.300 -0.011 0.000 1.374 400 I CB -0.146 37.849 38.000 -0.010 0.000 1.057 400 I HN 0.221 nan 8.210 nan 0.000 0.413 401 L N 1.045 122.262 121.223 -0.011 0.000 2.012 401 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 401 L C 2.456 179.321 176.870 -0.009 0.000 1.073 401 L CA 2.021 56.855 54.840 -0.010 0.000 0.748 401 L CB -0.800 41.253 42.059 -0.011 0.000 0.891 401 L HN 0.287 nan 8.230 nan 0.000 0.431 402 E N -0.779 119.414 120.200 -0.011 0.000 2.085 402 E HA -0.297 4.053 4.350 -0.000 0.000 0.194 402 E C 2.107 178.702 176.600 -0.009 0.000 0.994 402 E CA 1.378 57.772 56.400 -0.010 0.000 0.801 402 E CB -0.372 29.320 29.700 -0.012 0.000 0.743 402 E HN 0.684 nan 8.360 nan 0.000 0.453 403 N N -0.140 118.555 118.700 -0.009 0.000 2.061 403 N HA -0.186 4.554 4.740 -0.000 0.000 0.193 403 N C 2.010 177.517 175.510 -0.006 0.000 1.030 403 N CA 2.408 55.453 53.050 -0.007 0.000 0.856 403 N CB -0.217 38.265 38.487 -0.007 0.000 1.023 403 N HN 0.344 nan 8.380 nan 0.000 0.424 404 T N -0.494 114.057 114.554 -0.006 0.000 2.821 404 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 404 T C 1.981 176.678 174.700 -0.005 0.000 1.046 404 T CA 1.150 63.247 62.100 -0.005 0.000 1.139 404 T CB -0.345 68.520 68.868 -0.005 0.000 0.871 404 T HN 0.356 nan 8.240 nan 0.000 0.454 405 Q N 1.305 121.102 119.800 -0.005 0.000 2.079 405 Q HA 0.033 4.373 4.340 -0.000 0.000 0.200 405 Q C 2.526 178.523 176.000 -0.004 0.000 0.974 405 Q CA 1.082 56.882 55.803 -0.005 0.000 0.840 405 Q CB -0.796 27.939 28.738 -0.005 0.000 0.898 405 Q HN 0.472 nan 8.270 nan 0.000 0.430 406 L N 0.631 121.851 121.223 -0.005 0.000 2.046 406 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 406 L C 2.598 179.466 176.870 -0.004 0.000 1.077 406 L CA 0.940 55.777 54.840 -0.005 0.000 0.747 406 L CB -0.486 41.570 42.059 -0.005 0.000 0.896 406 L HN 0.155 nan 8.230 nan 0.000 0.432 407 L N -0.447 120.773 121.223 -0.004 0.000 2.017 407 L HA -0.251 4.089 4.340 -0.000 0.000 0.208 407 L C 2.661 179.529 176.870 -0.003 0.000 1.073 407 L CA 1.485 56.324 54.840 -0.003 0.000 0.745 407 L CB -0.543 41.514 42.059 -0.003 0.000 0.894 407 L HN 0.349 nan 8.230 nan 0.000 0.432 408 E N -0.179 120.019 120.200 -0.003 0.000 2.049 408 E HA -0.247 4.103 4.350 -0.000 0.000 0.198 408 E C 1.982 178.581 176.600 -0.003 0.000 1.007 408 E CA 2.190 58.588 56.400 -0.003 0.000 0.809 408 E CB 0.010 29.708 29.700 -0.003 0.000 0.749 408 E HN 0.401 nan 8.360 nan 0.000 0.450 409 T N 0.947 115.499 114.554 -0.003 0.000 2.746 409 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 409 T C 1.811 176.510 174.700 -0.002 0.000 1.039 409 T CA 1.558 63.657 62.100 -0.003 0.000 1.142 409 T CB -0.241 68.625 68.868 -0.003 0.000 0.866 409 T HN 0.207 nan 8.240 nan 0.000 0.444 410 K N 1.397 121.795 120.400 -0.003 0.000 2.063 410 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 410 K C 2.344 178.943 176.600 -0.002 0.000 1.048 410 K CA 1.483 57.768 56.287 -0.002 0.000 0.928 410 K CB -0.262 32.236 32.500 -0.003 0.000 0.713 410 K HN 0.297 nan 8.250 nan 0.000 0.442 411 N N 0.447 119.146 118.700 -0.002 0.000 2.084 411 N HA -0.183 4.556 4.740 -0.000 0.000 0.190 411 N C 1.744 177.253 175.510 -0.002 0.000 1.030 411 N CA 1.507 54.556 53.050 -0.002 0.000 0.849 411 N CB -0.140 38.346 38.487 -0.002 0.000 1.012 411 N HN 0.304 nan 8.380 nan 0.000 0.423 412 A N 1.726 124.545 122.820 -0.002 0.000 1.877 412 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 412 A C 2.523 180.106 177.584 -0.002 0.000 1.186 412 A CA 0.988 53.024 52.037 -0.002 0.000 0.620 412 A CB -0.831 18.168 19.000 -0.002 0.000 0.822 412 A HN 0.352 nan 8.150 nan 0.000 0.443 413 L N -0.385 120.837 121.223 -0.002 0.000 2.046 413 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 413 L C 2.435 179.304 176.870 -0.002 0.000 1.077 413 L CA 1.209 56.047 54.840 -0.002 0.000 0.747 413 L CB -0.593 41.465 42.059 -0.002 0.000 0.896 413 L HN 0.389 nan 8.230 nan 0.000 0.432 414 N N 0.322 119.021 118.700 -0.002 0.000 2.120 414 N HA -0.158 4.582 4.740 -0.000 0.000 0.188 414 N C 1.883 177.392 175.510 -0.001 0.000 1.024 414 N CA 1.385 54.434 53.050 -0.001 0.000 0.852 414 N CB -0.161 38.325 38.487 -0.001 0.000 1.003 414 N HN 0.297 nan 8.380 nan 0.000 0.424 415 I N 0.221 120.791 120.570 -0.001 0.000 2.179 415 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 415 I C 2.152 178.268 176.117 -0.001 0.000 1.088 415 I CA 0.802 62.101 61.300 -0.001 0.000 1.357 415 I CB -0.248 37.752 38.000 -0.001 0.000 1.051 415 I HN -0.086 nan 8.210 nan 0.000 0.409 416 V N 0.984 120.897 119.914 -0.001 0.000 2.295 416 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 416 V C 2.576 178.669 176.094 -0.001 0.000 1.049 416 V CA 1.763 64.062 62.300 -0.001 0.000 1.024 416 V CB -0.769 31.053 31.823 -0.001 0.000 0.648 416 V HN 0.413 nan 8.190 nan 0.000 0.447 417 K N 0.583 120.983 120.400 -0.001 0.000 2.032 417 K HA -0.237 4.083 4.320 -0.000 0.000 0.209 417 K C 1.931 178.530 176.600 -0.001 0.000 1.048 417 K CA 2.050 58.336 56.287 -0.001 0.000 0.927 417 K CB -0.508 31.991 32.500 -0.001 0.000 0.712 417 K HN 0.444 nan 8.250 nan 0.000 0.441 418 N N 1.691 120.390 118.700 -0.001 0.000 2.120 418 N HA -0.134 4.606 4.740 -0.000 0.000 0.188 418 N C 1.421 176.930 175.510 -0.001 0.000 1.024 418 N CA 1.294 54.343 53.050 -0.001 0.000 0.852 418 N CB -0.514 37.972 38.487 -0.001 0.000 1.003 418 N HN 0.261 nan 8.380 nan 0.000 0.424 419 D N 0.874 121.274 120.400 -0.001 0.000 2.123 419 D HA -0.108 4.532 4.640 -0.000 0.000 0.196 419 D C 2.166 178.466 176.300 -0.001 0.000 0.992 419 D CA 0.606 54.606 54.000 -0.001 0.000 0.833 419 D CB -0.328 40.471 40.800 -0.001 0.000 0.954 419 D HN 0.230 nan 8.370 nan 0.000 0.455 420 L N 0.323 121.546 121.223 -0.001 0.000 2.046 420 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 420 L C 2.562 179.431 176.870 -0.001 0.000 1.077 420 L CA 0.636 55.475 54.840 -0.001 0.000 0.747 420 L CB -0.246 41.813 42.059 -0.001 0.000 0.896 420 L HN 0.032 nan 8.230 nan 0.000 0.432 421 I N -0.173 120.397 120.570 -0.001 0.000 2.163 421 I HA -0.333 3.837 4.170 -0.000 0.000 0.243 421 I C 2.816 178.933 176.117 -0.001 0.000 1.085 421 I CA 1.286 62.585 61.300 -0.001 0.000 1.347 421 I CB -0.502 37.498 38.000 -0.001 0.000 1.044 421 I HN 0.232 nan 8.210 nan 0.000 0.408 422 A N 0.367 123.187 122.820 -0.001 0.000 1.917 422 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 422 A C 2.409 179.993 177.584 -0.001 0.000 1.182 422 A CA 1.728 53.765 52.037 -0.001 0.000 0.633 422 A CB -0.490 18.509 19.000 -0.001 0.000 0.819 422 A HN 0.258 nan 8.150 nan 0.000 0.448 423 K N -0.281 120.118 120.400 -0.001 0.000 2.057 423 K HA -0.049 4.271 4.320 -0.000 0.000 0.206 423 K C 2.007 178.607 176.600 -0.001 0.000 1.050 423 K CA 1.395 57.682 56.287 -0.001 0.000 0.935 423 K CB -0.434 32.065 32.500 -0.001 0.000 0.715 423 K HN 0.313 nan 8.250 nan 0.000 0.439 424 V N 2.118 122.032 119.914 -0.001 0.000 2.287 424 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 424 V C 1.999 178.093 176.094 -0.001 0.000 1.053 424 V CA 2.039 64.338 62.300 -0.001 0.000 1.027 424 V CB -0.416 31.407 31.823 -0.001 0.000 0.646 424 V HN 0.316 nan 8.190 nan 0.000 0.447 425 D N -0.598 119.802 120.400 -0.001 0.000 2.123 425 D HA -0.204 4.436 4.640 -0.000 0.000 0.196 425 D C 2.197 178.497 176.300 -0.000 0.000 0.992 425 D CA 1.651 55.650 54.000 -0.001 0.000 0.833 425 D CB -0.040 40.760 40.800 -0.001 0.000 0.954 425 D HN 0.617 nan 8.370 nan 0.000 0.455 426 E N 0.348 120.547 120.200 -0.000 0.000 2.051 426 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 426 E C 2.456 179.055 176.600 -0.000 0.000 0.991 426 E CA 0.530 56.930 56.400 -0.000 0.000 0.799 426 E CB -0.062 29.638 29.700 -0.000 0.000 0.748 426 E HN 0.191 nan 8.360 nan 0.000 0.449 427 L N 0.216 121.439 121.223 -0.000 0.000 2.083 427 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 427 L C 2.845 179.715 176.870 -0.000 0.000 1.083 427 L CA 1.597 56.436 54.840 -0.000 0.000 0.752 427 L CB -0.536 41.522 42.059 -0.000 0.000 0.899 427 L HN 0.300 nan 8.230 nan 0.000 0.433 428 T N -1.348 113.206 114.554 -0.000 0.000 2.746 428 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 428 T C 2.013 176.713 174.700 -0.000 0.000 1.039 428 T CA 1.712 63.812 62.100 -0.000 0.000 1.142 428 T CB -0.192 68.676 68.868 -0.000 0.000 0.866 428 T HN 0.438 nan 8.240 nan 0.000 0.444 429 C N 1.145 120.444 119.300 -0.000 0.000 2.429 429 C HA 0.017 4.477 4.460 -0.000 0.000 0.277 429 C C 2.668 177.658 174.990 -0.000 0.000 1.262 429 C CA 0.716 59.734 59.018 -0.000 0.000 1.733 429 C CB -1.111 26.629 27.740 -0.000 0.000 2.010 429 C HN 0.685 nan 8.230 nan 0.000 0.483 430 E N 0.848 121.047 120.200 -0.000 0.000 2.051 430 E HA -0.257 4.093 4.350 -0.000 0.000 0.192 430 E C 2.192 178.791 176.600 -0.000 0.000 0.991 430 E CA 1.150 57.550 56.400 -0.000 0.000 0.799 430 E CB -0.244 29.455 29.700 -0.000 0.000 0.748 430 E HN 0.594 nan 8.360 nan 0.000 0.449 431 K N 1.060 121.460 120.400 -0.000 0.000 2.044 431 K HA -0.264 4.056 4.320 -0.000 0.000 0.210 431 K C 1.877 178.477 176.600 -0.000 0.000 1.049 431 K CA 2.034 58.321 56.287 -0.000 0.000 0.927 431 K CB -0.098 32.401 32.500 -0.000 0.000 0.713 431 K HN -0.006 nan 8.250 nan 0.000 0.443 432 D N -0.304 120.095 120.400 -0.000 0.000 2.097 432 D HA -0.146 4.494 4.640 -0.000 0.000 0.195 432 D C 1.810 178.109 176.300 -0.000 0.000 0.989 432 D CA 1.368 55.368 54.000 -0.000 0.000 0.827 432 D CB 0.106 40.906 40.800 -0.000 0.000 0.966 432 D HN 0.055 nan 8.370 nan 0.000 0.456 433 V N 0.491 120.405 119.914 -0.000 0.000 2.287 433 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 433 V C 2.634 178.728 176.094 -0.000 0.000 1.053 433 V CA 1.460 63.760 62.300 -0.000 0.000 1.027 433 V CB -0.555 31.268 31.823 -0.000 0.000 0.646 433 V HN 0.344 nan 8.190 nan 0.000 0.447 434 L N -0.799 120.424 121.223 -0.000 0.000 2.083 434 L HA -0.246 4.094 4.340 -0.000 0.000 0.209 434 L C 2.663 179.533 176.870 -0.000 0.000 1.083 434 L CA 1.624 56.464 54.840 -0.000 0.000 0.752 434 L CB -0.588 41.470 42.059 -0.000 0.000 0.899 434 L HN 0.370 nan 8.230 nan 0.000 0.433 435 Q N -0.339 119.461 119.800 -0.000 0.000 2.084 435 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 435 Q C 2.305 178.305 176.000 -0.000 0.000 0.978 435 Q CA 1.518 57.321 55.803 -0.000 0.000 0.844 435 Q CB -0.366 28.372 28.738 -0.000 0.000 0.898 435 Q HN 0.606 nan 8.270 nan 0.000 0.426 436 G N 0.685 109.485 108.800 -0.000 0.000 2.421 436 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.216 436 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.216 436 G C 1.048 175.948 174.900 -0.000 0.000 1.171 436 G CA 0.766 45.865 45.100 -0.000 0.000 0.775 436 G HN 0.315 nan 8.290 nan 0.000 0.543 437 E N -0.391 119.809 120.200 -0.000 0.000 2.058 437 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 437 E C 2.392 178.992 176.600 -0.000 0.000 0.997 437 E CA 0.905 57.305 56.400 -0.000 0.000 0.801 437 E CB -0.198 29.502 29.700 -0.000 0.000 0.746 437 E HN 0.321 nan 8.360 nan 0.000 0.450 438 L N 1.599 122.822 121.223 -0.000 0.000 2.046 438 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 438 L C 1.898 178.768 176.870 -0.000 0.000 1.077 438 L CA 1.805 56.645 54.840 -0.000 0.000 0.747 438 L CB -0.249 41.810 42.059 -0.000 0.000 0.896 438 L HN 0.068 nan 8.230 nan 0.000 0.432 439 E N -0.568 119.632 120.200 -0.000 0.000 2.038 439 E HA -0.257 4.093 4.350 -0.000 0.000 0.195 439 E C 2.171 178.771 176.600 -0.000 0.000 1.000 439 E CA 1.299 57.698 56.400 -0.000 0.000 0.803 439 E CB -0.349 29.351 29.700 -0.000 0.000 0.750 439 E HN 0.649 nan 8.360 nan 0.000 0.448 440 A N 0.757 123.576 122.820 -0.000 0.000 1.933 440 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 440 A C 2.451 180.035 177.584 -0.000 0.000 1.175 440 A CA 1.293 53.330 52.037 -0.000 0.000 0.628 440 A CB -0.510 18.489 19.000 -0.000 0.000 0.814 440 A HN 0.132 nan 8.150 nan 0.000 0.444 441 V N -0.240 119.674 119.914 -0.000 0.000 2.591 441 V HA -0.181 3.939 4.120 -0.000 0.000 0.249 441 V C 2.348 178.442 176.094 -0.000 0.000 1.053 441 V CA 2.040 64.340 62.300 -0.000 0.000 1.068 441 V CB -0.573 31.249 31.823 -0.000 0.000 0.689 441 V HN 0.506 nan 8.190 nan 0.000 0.462 442 K N -0.218 120.182 120.400 -0.000 0.000 2.097 442 K HA -0.169 4.151 4.320 -0.000 0.000 0.205 442 K C 2.284 178.884 176.600 -0.000 0.000 1.050 442 K CA 1.325 57.612 56.287 -0.000 0.000 0.938 442 K CB -0.121 32.379 32.500 -0.000 0.000 0.718 442 K HN 0.523 nan 8.250 nan 0.000 0.442 443 Q N -0.269 119.531 119.800 -0.000 0.000 2.172 443 Q HA -0.058 4.282 4.340 -0.000 0.000 0.200 443 Q C 2.021 178.021 176.000 -0.000 0.000 0.964 443 Q CA 1.119 56.922 55.803 -0.000 0.000 0.855 443 Q CB 0.024 28.762 28.738 -0.000 0.000 0.918 443 Q HN 0.296 nan 8.270 nan 0.000 0.444 444 A N 1.056 123.876 122.820 -0.000 0.000 2.014 444 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 444 A C 1.917 179.501 177.584 -0.000 0.000 1.163 444 A CA 0.914 52.951 52.037 -0.000 0.000 0.652 444 A CB -0.116 18.884 19.000 -0.000 0.000 0.808 444 A HN 0.080 nan 8.150 nan 0.000 0.449 445 K N -0.295 120.105 120.400 -0.000 0.000 2.025 445 K HA -0.026 4.294 4.320 -0.000 0.000 0.207 445 K C 1.846 178.446 176.600 -0.000 0.000 1.049 445 K CA 1.291 57.578 56.287 -0.000 0.000 0.933 445 K CB -0.361 32.139 32.500 -0.000 0.000 0.714 445 K HN 0.523 nan 8.250 nan 0.000 0.438 446 L N 0.761 121.984 121.223 -0.000 0.000 2.093 446 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 446 L C 2.321 179.191 176.870 -0.000 0.000 1.085 446 L CA 1.251 56.091 54.840 -0.000 0.000 0.755 446 L CB -0.298 41.761 42.059 -0.000 0.000 0.904 446 L HN 0.102 nan 8.230 nan 0.000 0.435 447 K N 0.142 120.542 120.400 -0.000 0.000 2.097 447 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 447 K C 2.101 178.701 176.600 -0.000 0.000 1.050 447 K CA 1.037 57.324 56.287 -0.000 0.000 0.938 447 K CB -0.080 32.420 32.500 -0.000 0.000 0.718 447 K HN 0.237 nan 8.250 nan 0.000 0.442 448 L N 0.741 121.964 121.223 -0.000 0.000 2.156 448 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 448 L C 1.989 178.859 176.870 -0.000 0.000 1.095 448 L CA 1.162 56.002 54.840 -0.000 0.000 0.770 448 L CB -0.107 41.952 42.059 -0.000 0.000 0.914 448 L HN 0.191 nan 8.230 nan 0.000 0.439 449 E N -0.278 119.922 120.200 -0.000 0.000 2.152 449 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 449 E C 1.983 178.583 176.600 -0.000 0.000 0.983 449 E CA 0.793 57.193 56.400 -0.000 0.000 0.818 449 E CB 0.129 29.829 29.700 -0.000 0.000 0.758 449 E HN 0.449 nan 8.360 nan 0.000 0.467 450 E N 0.843 121.043 120.200 -0.000 0.000 2.072 450 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 450 E C 1.843 178.443 176.600 -0.000 0.000 0.985 450 E CA 0.955 57.355 56.400 -0.000 0.000 0.801 450 E CB 0.151 29.851 29.700 -0.000 0.000 0.750 450 E HN 0.062 nan 8.360 nan 0.000 0.452 451 K N 0.552 120.952 120.400 -0.000 0.000 2.097 451 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 451 K C 1.160 177.760 176.600 -0.000 0.000 1.050 451 K CA 0.593 56.880 56.287 -0.000 0.000 0.938 451 K CB -0.087 32.413 32.500 -0.000 0.000 0.718 451 K HN -0.008 nan 8.250 nan 0.000 0.442 452 N N 0.000 118.700 118.700 -0.000 0.000 0.000 452 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 452 N CA 0.000 53.050 53.050 -0.000 0.000 0.000 452 N CB 0.000 38.487 38.487 -0.000 0.000 0.000 452 N HN 0.000 nan 8.380 nan 0.000 0.000