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 1ku7_1_A DATA FIRST_RESID 366 DATA SEQUENCE SEELEKALSK LSEREAMVLK MRKGLIDGRE HTLEEVGAYF GVTRERIRQI DATA SEQUENCE ENKALRKLKY HESRTRKLRD FLE 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 366 S HA 0.000 nan 4.470 nan 0.000 0.000 366 S C 0.000 174.586 174.600 -0.024 0.000 0.000 366 S CA 0.000 58.183 58.200 -0.029 0.000 0.000 366 S CB 0.000 63.175 63.200 -0.042 0.000 0.000 367 E N 0.756 120.943 120.200 -0.021 0.000 2.265 367 E HA -0.152 4.197 4.350 -0.003 0.000 0.196 367 E C 1.539 178.125 176.600 -0.023 0.000 0.996 367 E CA 0.817 57.207 56.400 -0.018 0.000 0.832 367 E CB 0.238 29.929 29.700 -0.016 0.000 0.756 367 E HN 0.698 nan 8.360 nan 0.000 0.491 368 E N 0.747 120.930 120.200 -0.028 0.000 2.077 368 E HA -0.167 4.182 4.350 -0.003 0.000 0.193 368 E C 1.754 178.335 176.600 -0.033 0.000 0.989 368 E CA 0.880 57.261 56.400 -0.032 0.000 0.800 368 E CB 0.040 29.717 29.700 -0.037 0.000 0.746 368 E HN 0.186 nan 8.360 nan 0.000 0.452 369 L N 1.024 122.228 121.223 -0.032 0.000 2.492 369 L HA 0.023 4.362 4.340 -0.003 0.000 0.223 369 L C 1.348 178.210 176.870 -0.014 0.000 1.132 369 L CA 0.954 55.778 54.840 -0.027 0.000 0.850 369 L CB -0.010 42.029 42.059 -0.033 0.000 0.966 369 L HN 0.015 nan 8.230 nan 0.000 0.454 370 E N -1.225 118.966 120.200 -0.015 0.000 2.394 370 E HA -0.010 4.339 4.350 -0.003 0.000 0.191 370 E C 1.332 177.925 176.600 -0.012 0.000 1.044 370 E CA -0.189 56.207 56.400 -0.006 0.000 0.939 370 E CB 0.315 30.012 29.700 -0.005 0.000 1.089 370 E HN 0.387 nan 8.360 nan 0.000 0.456 371 K N 1.047 121.433 120.400 -0.024 0.000 1.978 371 K HA -0.177 4.141 4.320 -0.003 0.000 0.214 371 K C 2.225 178.795 176.600 -0.049 0.000 1.049 371 K CA 1.503 57.765 56.287 -0.042 0.000 0.939 371 K CB -0.156 32.308 32.500 -0.059 0.000 0.721 371 K HN 0.069 nan 8.250 nan 0.000 0.441 372 A N 1.466 124.257 122.820 -0.048 0.000 1.908 372 A HA -0.175 4.144 4.320 -0.003 0.000 0.218 372 A C 2.100 179.707 177.584 0.039 0.000 1.181 372 A CA 1.346 53.369 52.037 -0.023 0.000 0.627 372 A CB -0.612 18.449 19.000 0.101 0.000 0.818 372 A HN 0.291 nan 8.150 nan 0.000 0.445 373 L N -0.149 121.095 121.223 0.035 0.000 2.191 373 L HA -0.068 4.270 4.340 -0.003 0.000 0.212 373 L C 2.161 179.045 176.870 0.023 0.000 1.103 373 L CA 2.319 57.180 54.840 0.035 0.000 0.769 373 L CB -0.417 41.658 42.059 0.026 0.000 0.908 373 L HN 0.252 nan 8.230 nan 0.000 0.438 374 S N -1.349 114.356 115.700 0.009 0.000 2.501 374 S HA -0.007 4.461 4.470 -0.003 0.000 0.220 374 S C 1.681 176.283 174.600 0.004 0.000 0.997 374 S CA 0.322 58.525 58.200 0.004 0.000 0.919 374 S CB -0.007 63.189 63.200 -0.006 0.000 0.778 374 S HN 0.245 nan 8.310 nan 0.000 0.523 375 K N 1.284 121.686 120.400 0.003 0.000 2.404 375 K HA 0.308 4.627 4.320 -0.003 0.000 0.194 375 K C 0.060 176.681 176.600 0.035 0.000 1.023 375 K CA -0.034 56.258 56.287 0.008 0.000 1.094 375 K CB -0.099 32.388 32.500 -0.022 0.000 0.841 375 K HN 0.293 nan 8.250 nan 0.000 0.523 376 L N 1.135 122.382 121.223 0.040 0.000 2.439 376 L HA 0.208 4.546 4.340 -0.003 0.000 0.261 376 L C 0.656 177.539 176.870 0.022 0.000 1.153 376 L CA -0.671 54.192 54.840 0.039 0.000 0.808 376 L CB 1.110 43.191 42.059 0.038 0.000 1.126 376 L HN 0.105 nan 8.230 nan 0.000 0.460 377 S N 0.169 115.876 115.700 0.011 0.000 2.584 377 S HA 0.048 4.517 4.470 -0.003 0.000 0.270 377 S C 0.769 175.374 174.600 0.008 0.000 1.346 377 S CA -0.473 57.729 58.200 0.004 0.000 1.018 377 S CB 0.910 64.100 63.200 -0.016 0.000 0.899 377 S HN 0.680 nan 8.310 nan 0.000 0.542 378 E N 0.848 121.061 120.200 0.021 0.000 2.051 378 E HA -0.174 4.175 4.350 -0.003 0.000 0.192 378 E C 2.276 178.906 176.600 0.050 0.000 0.991 378 E CA 1.001 57.427 56.400 0.044 0.000 0.799 378 E CB -0.170 29.568 29.700 0.064 0.000 0.748 378 E HN 0.672 nan 8.360 nan 0.000 0.449 379 R N 1.228 121.732 120.500 0.008 0.000 2.094 379 R HA -0.222 4.117 4.340 -0.003 0.000 0.239 379 R C 2.038 178.254 176.300 -0.140 0.000 1.137 379 R CA 1.831 57.860 56.100 -0.119 0.000 0.943 379 R CB -0.072 30.064 30.300 -0.274 0.000 0.850 379 R HN 0.219 nan 8.270 nan 0.000 0.433 380 E N -0.312 119.832 120.200 -0.095 0.000 2.058 380 E HA -0.219 4.129 4.350 -0.003 0.000 0.194 380 E C 1.967 178.558 176.600 -0.016 0.000 0.997 380 E CA 1.398 57.761 56.400 -0.062 0.000 0.801 380 E CB -0.171 29.510 29.700 -0.032 0.000 0.746 380 E HN 0.469 nan 8.360 nan 0.000 0.450 381 A N 1.060 123.885 122.820 0.008 0.000 1.902 381 A HA -0.218 4.101 4.320 -0.003 0.000 0.217 381 A C 2.130 179.737 177.584 0.038 0.000 1.181 381 A CA 1.708 53.760 52.037 0.025 0.000 0.623 381 A CB -0.459 18.559 19.000 0.029 0.000 0.818 381 A HN 0.213 nan 8.150 nan 0.000 0.443 382 M N -0.045 119.595 119.600 0.068 0.000 2.149 382 M HA -0.087 4.392 4.480 -0.003 0.000 0.261 382 M C 1.851 178.213 176.300 0.102 0.000 1.064 382 M CA 1.708 57.070 55.300 0.103 0.000 1.102 382 M CB -0.679 32.076 32.600 0.258 0.000 1.369 382 M HN 0.112 nan 8.290 nan 0.000 0.408 383 V N 0.002 119.978 119.914 0.103 0.000 2.343 383 V HA -0.274 3.845 4.120 -0.003 0.000 0.247 383 V C 2.456 178.584 176.094 0.056 0.000 1.051 383 V CA 1.737 64.093 62.300 0.095 0.000 1.036 383 V CB -0.743 31.088 31.823 0.013 0.000 0.654 383 V HN 0.519 nan 8.190 nan 0.000 0.451 384 L N -0.537 120.707 121.223 0.036 0.000 2.017 384 L HA -0.200 4.139 4.340 -0.003 0.000 0.208 384 L C 2.614 179.504 176.870 0.033 0.000 1.073 384 L CA 1.801 56.660 54.840 0.031 0.000 0.745 384 L CB -0.704 41.370 42.059 0.025 0.000 0.894 384 L HN 0.305 nan 8.230 nan 0.000 0.432 385 K N -0.339 120.078 120.400 0.029 0.000 2.032 385 K HA -0.187 4.132 4.320 -0.003 0.000 0.209 385 K C 2.160 178.778 176.600 0.031 0.000 1.048 385 K CA 1.457 57.757 56.287 0.022 0.000 0.927 385 K CB -0.148 32.358 32.500 0.010 0.000 0.712 385 K HN 0.246 nan 8.250 nan 0.000 0.441 386 M N 0.296 119.909 119.600 0.022 0.000 2.067 386 M HA -0.152 4.327 4.480 -0.003 0.000 0.260 386 M C 2.230 178.608 176.300 0.130 0.000 1.069 386 M CA 1.425 56.752 55.300 0.045 0.000 1.117 386 M CB -0.174 32.390 32.600 -0.060 0.000 1.334 386 M HN 0.060 nan 8.290 nan 0.000 0.407 387 R N 0.676 121.231 120.500 0.091 0.000 2.094 387 R HA -0.119 4.220 4.340 -0.003 0.000 0.239 387 R C 1.874 178.209 176.300 0.058 0.000 1.137 387 R CA 1.253 57.404 56.100 0.085 0.000 0.943 387 R CB -0.775 29.560 30.300 0.059 0.000 0.850 387 R HN 0.310 nan 8.270 nan 0.000 0.433 388 K N -0.642 119.785 120.400 0.045 0.000 2.432 388 K HA 0.033 4.351 4.320 -0.003 0.000 0.196 388 K C 1.023 177.636 176.600 0.021 0.000 1.038 388 K CA 0.833 57.136 56.287 0.027 0.000 0.986 388 K CB -0.028 32.486 32.500 0.024 0.000 0.782 388 K HN 0.508 nan 8.250 nan 0.000 0.485 389 G N 1.350 110.175 108.800 0.040 0.000 2.137 389 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.237 389 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.237 389 G C 0.534 175.452 174.900 0.029 0.000 1.002 389 G CA 0.128 45.246 45.100 0.031 0.000 0.702 389 G HN 0.301 nan 8.290 nan 0.000 0.515 390 L N -0.133 121.107 121.223 0.029 0.000 2.591 390 L HA 0.223 4.562 4.340 -0.003 0.000 0.228 390 L C 2.180 179.059 176.870 0.016 0.000 1.133 390 L CA -0.046 54.805 54.840 0.019 0.000 0.880 390 L CB -0.350 41.719 42.059 0.015 0.000 1.033 390 L HN 0.272 nan 8.230 nan 0.000 0.450 391 I N 0.561 121.145 120.570 0.023 0.000 2.810 391 I HA -0.037 4.132 4.170 -0.003 0.000 0.262 391 I C 0.937 177.067 176.117 0.021 0.000 1.131 391 I CA 1.067 62.371 61.300 0.007 0.000 1.453 391 I CB -0.175 37.809 38.000 -0.026 0.000 1.161 391 I HN 0.319 nan 8.210 nan 0.000 0.444 392 D N -1.193 119.237 120.400 0.050 0.000 2.651 392 D HA 0.249 4.888 4.640 -0.003 0.000 0.280 392 D C 1.235 177.555 176.300 0.034 0.000 1.496 392 D CA 0.462 54.492 54.000 0.050 0.000 0.792 392 D CB 0.066 40.918 40.800 0.087 0.000 1.144 392 D HN 0.287 nan 8.370 nan 0.000 0.470 393 G N 0.701 109.513 108.800 0.020 0.000 2.245 393 G HA2 -0.349 3.609 3.960 -0.003 0.000 0.264 393 G HA3 -0.349 3.609 3.960 -0.003 0.000 0.264 393 G C 0.317 175.199 174.900 -0.030 0.000 0.985 393 G CA 0.112 45.211 45.100 -0.001 0.000 0.625 393 G HN 0.451 nan 8.290 nan 0.000 0.536 394 R N 1.107 121.574 120.500 -0.055 0.000 2.294 394 R HA 0.398 4.736 4.340 -0.003 0.000 0.319 394 R C -0.151 175.974 176.300 -0.293 0.000 0.984 394 R CA -0.549 55.438 56.100 -0.188 0.000 0.861 394 R CB 0.962 31.092 30.300 -0.284 0.000 1.104 394 R HN 0.438 nan 8.270 nan 0.000 0.451 395 E N 2.789 122.855 120.200 -0.223 0.000 2.344 395 E HA 0.057 4.406 4.350 -0.003 0.000 0.270 395 E C -0.328 176.096 176.600 -0.292 0.000 1.021 395 E CA 0.146 56.455 56.400 -0.153 0.000 0.887 395 E CB 0.758 30.413 29.700 -0.074 0.000 0.997 395 E HN 0.346 nan 8.360 nan 0.000 0.429 396 H N 0.949 120.020 119.070 0.001 0.000 2.573 396 H HA 0.185 4.740 4.556 -0.003 0.000 0.351 396 H C 0.187 175.525 175.328 0.016 0.000 1.163 396 H CA -0.589 55.463 56.048 0.006 0.000 1.205 396 H CB 1.733 31.495 29.762 -0.001 0.000 1.605 396 H HN 0.543 nan 8.280 nan 0.000 0.525 397 T N -0.611 114.027 114.554 0.140 0.000 2.868 397 T HA 0.148 4.497 4.350 -0.003 0.000 0.292 397 T C 1.875 176.636 174.700 0.102 0.000 1.028 397 T CA -0.761 61.394 62.100 0.091 0.000 1.059 397 T CB 0.675 69.585 68.868 0.070 0.000 0.991 397 T HN 0.440 nan 8.240 nan 0.000 0.531 398 L N 0.122 121.391 121.223 0.077 0.000 2.127 398 L HA -0.094 4.244 4.340 -0.003 0.000 0.211 398 L C 2.943 179.865 176.870 0.086 0.000 1.089 398 L CA 1.720 56.606 54.840 0.077 0.000 0.757 398 L CB -0.652 41.440 42.059 0.055 0.000 0.899 398 L HN 0.812 nan 8.230 nan 0.000 0.434 399 E N 0.654 120.899 120.200 0.075 0.000 2.072 399 E HA -0.230 4.118 4.350 -0.003 0.000 0.191 399 E C 2.010 178.661 176.600 0.085 0.000 0.985 399 E CA 1.404 57.847 56.400 0.072 0.000 0.801 399 E CB 0.045 29.779 29.700 0.057 0.000 0.750 399 E HN 0.409 nan 8.360 nan 0.000 0.452 400 E N -0.692 119.566 120.200 0.098 0.000 2.110 400 E HA -0.139 4.210 4.350 -0.003 0.000 0.193 400 E C 2.069 178.723 176.600 0.090 0.000 0.988 400 E CA 1.289 57.748 56.400 0.098 0.000 0.804 400 E CB 0.080 29.873 29.700 0.155 0.000 0.745 400 E HN 0.132 nan 8.360 nan 0.000 0.458 401 V N 0.437 120.419 119.914 0.113 0.000 2.427 401 V HA -0.163 3.956 4.120 -0.003 0.000 0.248 401 V C 2.275 178.526 176.094 0.262 0.000 1.051 401 V CA 1.852 64.251 62.300 0.165 0.000 1.048 401 V CB -0.856 31.074 31.823 0.178 0.000 0.666 401 V HN 0.419 nan 8.190 nan 0.000 0.456 402 G N -0.097 108.816 108.800 0.187 0.000 2.440 402 G HA2 -0.243 3.716 3.960 -0.003 0.000 0.218 402 G HA3 -0.243 3.716 3.960 -0.003 0.000 0.218 402 G C 1.761 176.751 174.900 0.150 0.000 1.154 402 G CA 1.078 46.284 45.100 0.175 0.000 0.767 402 G HN 0.603 nan 8.290 nan 0.000 0.552 403 A N -0.249 122.634 122.820 0.104 0.000 1.972 403 A HA -0.020 4.298 4.320 -0.003 0.000 0.219 403 A C 2.170 179.765 177.584 0.018 0.000 1.169 403 A CA 1.669 53.738 52.037 0.053 0.000 0.635 403 A CB -0.606 18.418 19.000 0.040 0.000 0.810 403 A HN 0.498 nan 8.150 nan 0.000 0.446 404 Y N -0.816 119.432 120.300 -0.087 0.000 2.145 404 Y HA -0.175 4.374 4.550 -0.003 0.000 0.286 404 Y C 1.599 177.310 175.900 -0.315 0.000 1.145 404 Y CA 2.024 59.973 58.100 -0.251 0.000 1.148 404 Y CB -0.285 37.933 38.460 -0.403 0.000 0.981 404 Y HN 0.273 nan 8.280 nan 0.000 0.507 405 F N -0.147 119.861 119.950 0.097 0.000 2.765 405 F HA 0.245 4.770 4.527 -0.003 0.000 0.302 405 F C 1.759 177.544 175.800 -0.025 0.000 1.111 405 F CA 0.597 58.614 58.000 0.028 0.000 1.359 405 F CB 0.123 39.196 39.000 0.122 0.000 1.097 405 F HN 0.197 nan 8.300 nan 0.000 0.577 406 G N 1.108 109.963 108.800 0.092 0.000 2.147 406 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.244 406 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.244 406 G C -0.010 174.934 174.900 0.074 0.000 1.005 406 G CA 0.261 45.393 45.100 0.053 0.000 0.713 406 G HN 0.477 nan 8.290 nan 0.000 0.515 407 V N -3.382 116.595 119.914 0.106 0.000 3.164 407 V HA 0.964 5.083 4.120 -0.003 0.000 0.313 407 V C 0.770 176.906 176.094 0.070 0.000 1.188 407 V CA -0.069 62.277 62.300 0.076 0.000 1.058 407 V CB 1.264 33.128 31.823 0.069 0.000 1.110 407 V HN 1.168 nan 8.190 nan 0.000 0.453 408 T N -0.677 113.906 114.554 0.049 0.000 2.813 408 T HA 0.285 4.633 4.350 -0.003 0.000 0.297 408 T C 1.202 175.931 174.700 0.050 0.000 1.036 408 T CA 0.361 62.487 62.100 0.043 0.000 1.044 408 T CB 0.665 69.550 68.868 0.029 0.000 0.993 408 T HN 1.090 nan 8.240 nan 0.000 0.535 409 R N 0.441 120.969 120.500 0.046 0.000 2.120 409 R HA -0.121 4.218 4.340 -0.003 0.000 0.234 409 R C 1.962 178.283 176.300 0.036 0.000 1.123 409 R CA 1.512 57.641 56.100 0.049 0.000 0.975 409 R CB -0.535 29.791 30.300 0.044 0.000 0.866 409 R HN 0.722 nan 8.270 nan 0.000 0.446 410 E N 1.700 121.916 120.200 0.027 0.000 2.051 410 E HA -0.229 4.120 4.350 -0.003 0.000 0.192 410 E C 2.097 178.705 176.600 0.013 0.000 0.991 410 E CA 1.592 58.002 56.400 0.017 0.000 0.799 410 E CB -0.158 29.549 29.700 0.013 0.000 0.748 410 E HN 0.336 nan 8.360 nan 0.000 0.449 411 R N 0.344 120.852 120.500 0.014 0.000 2.096 411 R HA -0.100 4.238 4.340 -0.003 0.000 0.240 411 R C 2.234 178.533 176.300 -0.001 0.000 1.139 411 R CA 1.919 58.022 56.100 0.004 0.000 0.952 411 R CB -0.715 29.591 30.300 0.009 0.000 0.854 411 R HN 0.295 nan 8.270 nan 0.000 0.436 412 I N 0.958 121.538 120.570 0.018 0.000 2.208 412 I HA -0.261 3.908 4.170 -0.003 0.000 0.245 412 I C 2.519 178.641 176.117 0.009 0.000 1.097 412 I CA 1.535 62.846 61.300 0.018 0.000 1.363 412 I CB -1.138 36.901 38.000 0.065 0.000 1.051 412 I HN 0.381 nan 8.210 nan 0.000 0.413 413 R N 0.955 121.465 120.500 0.016 0.000 2.103 413 R HA -0.228 4.110 4.340 -0.003 0.000 0.242 413 R C 2.231 178.531 176.300 -0.001 0.000 1.142 413 R CA 1.749 57.856 56.100 0.011 0.000 0.960 413 R CB -0.078 30.229 30.300 0.013 0.000 0.858 413 R HN 0.490 nan 8.270 nan 0.000 0.439 414 Q N 0.053 119.849 119.800 -0.007 0.000 2.050 414 Q HA -0.132 4.206 4.340 -0.003 0.000 0.202 414 Q C 2.270 178.255 176.000 -0.024 0.000 0.980 414 Q CA 1.811 57.604 55.803 -0.015 0.000 0.840 414 Q CB -0.112 28.616 28.738 -0.017 0.000 0.898 414 Q HN 0.396 nan 8.270 nan 0.000 0.424 415 I N 0.711 121.261 120.570 -0.034 0.000 2.163 415 I HA -0.313 3.855 4.170 -0.003 0.000 0.243 415 I C 2.524 178.620 176.117 -0.036 0.000 1.085 415 I CA 1.382 62.652 61.300 -0.051 0.000 1.347 415 I CB -0.311 37.635 38.000 -0.090 0.000 1.044 415 I HN 0.336 nan 8.210 nan 0.000 0.408 416 E N 1.150 121.337 120.200 -0.021 0.000 2.077 416 E HA -0.269 4.080 4.350 -0.003 0.000 0.193 416 E C 1.908 178.504 176.600 -0.006 0.000 0.989 416 E CA 1.655 58.051 56.400 -0.007 0.000 0.800 416 E CB 0.004 29.709 29.700 0.007 0.000 0.746 416 E HN 0.381 nan 8.360 nan 0.000 0.452 417 N N 0.620 119.315 118.700 -0.008 0.000 2.120 417 N HA -0.170 4.568 4.740 -0.003 0.000 0.188 417 N C 1.591 177.092 175.510 -0.015 0.000 1.024 417 N CA 1.321 54.365 53.050 -0.009 0.000 0.852 417 N CB -0.111 38.370 38.487 -0.010 0.000 1.003 417 N HN 0.121 nan 8.380 nan 0.000 0.424 418 K N 0.258 120.645 120.400 -0.022 0.000 2.025 418 K HA -0.027 4.291 4.320 -0.003 0.000 0.207 418 K C 1.918 178.507 176.600 -0.019 0.000 1.049 418 K CA 1.190 57.460 56.287 -0.028 0.000 0.933 418 K CB -0.180 32.300 32.500 -0.032 0.000 0.714 418 K HN 0.135 nan 8.250 nan 0.000 0.438 419 A N 1.282 124.095 122.820 -0.011 0.000 1.873 419 A HA -0.198 4.120 4.320 -0.003 0.000 0.218 419 A C 2.015 179.607 177.584 0.013 0.000 1.193 419 A CA 1.510 53.549 52.037 0.004 0.000 0.629 419 A CB -0.722 18.279 19.000 0.002 0.000 0.826 419 A HN 0.280 nan 8.150 nan 0.000 0.447 420 L N -0.771 120.457 121.223 0.008 0.000 2.017 420 L HA -0.107 4.232 4.340 -0.003 0.000 0.208 420 L C 2.512 179.387 176.870 0.009 0.000 1.073 420 L CA 2.180 57.028 54.840 0.014 0.000 0.745 420 L CB -1.187 40.879 42.059 0.011 0.000 0.894 420 L HN 0.449 nan 8.230 nan 0.000 0.432 421 R N -0.105 120.391 120.500 -0.005 0.000 2.117 421 R HA -0.188 4.151 4.340 -0.003 0.000 0.243 421 R C 2.246 178.530 176.300 -0.027 0.000 1.143 421 R CA 1.510 57.600 56.100 -0.017 0.000 0.968 421 R CB -0.087 30.189 30.300 -0.040 0.000 0.863 421 R HN 0.307 nan 8.270 nan 0.000 0.444 422 K N -0.227 120.151 120.400 -0.037 0.000 2.026 422 K HA -0.112 4.207 4.320 -0.003 0.000 0.208 422 K C 2.048 178.596 176.600 -0.086 0.000 1.048 422 K CA 1.624 57.857 56.287 -0.089 0.000 0.929 422 K CB -0.200 32.313 32.500 0.021 0.000 0.713 422 K HN 0.181 nan 8.250 nan 0.000 0.439 423 L N 1.177 122.423 121.223 0.039 0.000 2.017 423 L HA -0.224 4.115 4.340 -0.003 0.000 0.208 423 L C 2.365 179.266 176.870 0.052 0.000 1.073 423 L CA 1.502 56.393 54.840 0.085 0.000 0.745 423 L CB -0.457 41.644 42.059 0.070 0.000 0.894 423 L HN 0.150 nan 8.230 nan 0.000 0.432 424 K N -0.807 119.612 120.400 0.033 0.000 2.032 424 K HA -0.249 4.069 4.320 -0.003 0.000 0.209 424 K C 2.174 178.794 176.600 0.032 0.000 1.048 424 K CA 1.798 58.105 56.287 0.034 0.000 0.927 424 K CB -0.445 32.077 32.500 0.035 0.000 0.712 424 K HN 0.134 nan 8.250 nan 0.000 0.441 425 Y N 1.794 122.021 120.300 -0.121 0.000 2.097 425 Y HA -0.301 4.248 4.550 -0.002 0.000 0.282 425 Y C 2.326 178.160 175.900 -0.110 0.000 1.152 425 Y CA 1.747 59.754 58.100 -0.154 0.000 1.136 425 Y CB -0.382 37.922 38.460 -0.260 0.000 0.975 425 Y HN 0.186 nan 8.280 nan 0.000 0.498 426 H N -0.558 118.449 119.070 -0.105 0.000 2.353 426 H HA -0.120 4.434 4.556 -0.002 0.000 0.300 426 H C 2.149 177.381 175.328 -0.160 0.000 1.090 426 H CA 1.671 57.603 56.048 -0.192 0.000 1.327 426 H CB -0.502 29.233 29.762 -0.044 0.000 1.383 426 H HN 0.360 nan 8.280 nan 0.000 0.508 427 E N 1.257 121.475 120.200 0.030 0.000 2.110 427 E HA -0.125 4.224 4.350 -0.003 0.000 0.193 427 E C 2.266 178.848 176.600 -0.031 0.000 0.988 427 E CA 1.539 57.944 56.400 0.009 0.000 0.804 427 E CB -0.144 29.572 29.700 0.027 0.000 0.745 427 E HN 0.427 nan 8.360 nan 0.000 0.458 428 S N -0.824 114.835 115.700 -0.067 0.000 2.496 428 S HA 0.079 4.547 4.470 -0.003 0.000 0.224 428 S C 1.893 176.427 174.600 -0.111 0.000 0.996 428 S CA 0.048 58.208 58.200 -0.066 0.000 0.927 428 S CB 0.036 63.214 63.200 -0.037 0.000 0.774 428 S HN 0.102 nan 8.310 nan 0.000 0.524 429 R N 1.063 121.443 120.500 -0.201 0.000 2.128 429 R HA 0.075 4.413 4.340 -0.003 0.000 0.211 429 R C 2.550 178.786 176.300 -0.106 0.000 1.067 429 R CA 1.712 57.690 56.100 -0.204 0.000 1.010 429 R CB -0.764 29.303 30.300 -0.389 0.000 0.922 429 R HN 0.737 nan 8.270 nan 0.000 0.457 430 T N -2.844 111.662 114.554 -0.080 0.000 3.039 430 T HA 0.065 4.413 4.350 -0.003 0.000 0.250 430 T C 1.057 175.743 174.700 -0.024 0.000 1.052 430 T CA 0.171 62.245 62.100 -0.043 0.000 1.125 430 T CB 0.231 69.078 68.868 -0.035 0.000 0.908 430 T HN 0.244 nan 8.240 nan 0.000 0.473 431 R N 0.666 121.155 120.500 -0.019 0.000 3.532 431 R HA -0.182 4.157 4.340 -0.003 0.000 0.284 431 R C 0.925 177.237 176.300 0.019 0.000 1.140 431 R CA 0.736 56.836 56.100 0.001 0.000 0.768 431 R CB -1.631 28.669 30.300 0.001 0.000 1.252 431 R HN 0.515 nan 8.270 nan 0.000 0.454 432 K N 0.314 120.724 120.400 0.016 0.000 1.987 432 K HA -0.162 4.156 4.320 -0.003 0.000 0.216 432 K C 1.799 178.432 176.600 0.054 0.000 1.051 432 K CA 1.957 58.256 56.287 0.021 0.000 0.942 432 K CB -0.150 32.354 32.500 0.006 0.000 0.722 432 K HN 0.354 nan 8.250 nan 0.000 0.444 433 L N 1.101 122.364 121.223 0.066 0.000 2.156 433 L HA -0.114 4.224 4.340 -0.003 0.000 0.208 433 L C 2.519 179.482 176.870 0.155 0.000 1.095 433 L CA 0.812 55.727 54.840 0.124 0.000 0.770 433 L CB -0.205 41.914 42.059 0.101 0.000 0.914 433 L HN 0.269 nan 8.230 nan 0.000 0.439 434 R N -1.150 119.402 120.500 0.088 0.000 2.193 434 R HA -0.081 4.257 4.340 -0.003 0.000 0.213 434 R C 1.038 177.373 176.300 0.058 0.000 1.055 434 R CA 0.872 57.007 56.100 0.059 0.000 0.995 434 R CB -0.519 29.799 30.300 0.029 0.000 0.893 434 R HN 0.289 nan 8.270 nan 0.000 0.459 435 D N 0.468 120.917 120.400 0.082 0.000 2.269 435 D HA -0.090 4.548 4.640 -0.003 0.000 0.208 435 D C 1.236 177.612 176.300 0.126 0.000 0.963 435 D CA 0.785 54.831 54.000 0.077 0.000 0.864 435 D CB -0.007 40.834 40.800 0.069 0.000 0.936 435 D HN 0.186 nan 8.370 nan 0.000 0.505 436 F N 0.818 120.766 119.950 -0.005 0.000 2.243 436 F HA 0.090 4.617 4.527 -0.001 0.000 0.287 436 F C 2.015 177.814 175.800 -0.003 0.000 1.067 436 F CA 0.561 58.559 58.000 -0.003 0.000 1.304 436 F CB -0.462 38.536 39.000 -0.003 0.000 1.087 436 F HN -0.218 nan 8.300 nan 0.000 0.513 437 L N 0.240 121.340 121.223 -0.205 0.000 2.005 437 L HA -0.082 4.256 4.340 -0.003 0.000 0.207 437 L C 1.168 177.920 176.870 -0.196 0.000 1.072 437 L CA 1.089 55.744 54.840 -0.308 0.000 0.744 437 L CB -0.910 41.092 42.059 -0.095 0.000 0.895 437 L HN 0.113 nan 8.230 nan 0.000 0.433 438 E N 0.000 120.146 120.200 -0.090 0.000 2.725 438 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 438 E CA 0.000 56.363 56.400 -0.062 0.000 0.976 438 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 438 E HN 0.000 nan 8.360 nan 0.000 0.440