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 1rio_1_H DATA FIRST_RESID 366 DATA SEQUENCE SEELEKALSK LSEREAMVLK LRKGLIDGRE HTLEEVGAYF GVTRERIRQI DATA SEQUENCE ENKALRKLKY H 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 0.327 366 S C 0.000 174.604 174.600 0.007 0.000 1.055 366 S CA 0.000 58.203 58.200 0.005 0.000 1.107 366 S CB 0.000 63.203 63.200 0.005 0.000 0.593 367 E N 1.423 121.628 120.200 0.007 0.000 2.107 367 E HA 0.194 4.544 4.350 -0.000 0.000 0.191 367 E C 2.189 178.795 176.600 0.010 0.000 0.982 367 E CA 2.229 58.635 56.400 0.009 0.000 0.809 367 E CB -1.765 27.940 29.700 0.008 0.000 0.756 367 E HN 1.014 nan 8.360 nan 0.000 0.459 368 E N 0.447 120.653 120.200 0.009 0.000 2.051 368 E HA -0.018 4.332 4.350 -0.000 0.000 0.192 368 E C 2.170 178.777 176.600 0.012 0.000 0.991 368 E CA 1.360 57.766 56.400 0.010 0.000 0.799 368 E CB -1.041 28.665 29.700 0.008 0.000 0.748 368 E HN 0.582 nan 8.360 nan 0.000 0.449 369 L N 0.976 122.205 121.223 0.010 0.000 2.040 369 L HA -0.304 4.036 4.340 -0.000 0.000 0.228 369 L C 2.769 179.646 176.870 0.012 0.000 1.092 369 L CA 4.343 59.189 54.840 0.010 0.000 0.805 369 L CB -0.883 41.180 42.059 0.007 0.000 0.905 369 L HN 0.511 nan 8.230 nan 0.000 0.443 370 E N -0.579 119.629 120.200 0.012 0.000 2.072 370 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 370 E C 2.282 178.893 176.600 0.017 0.000 0.985 370 E CA 2.155 58.564 56.400 0.015 0.000 0.801 370 E CB -1.140 28.568 29.700 0.014 0.000 0.750 370 E HN 0.699 nan 8.360 nan 0.000 0.452 371 K N 0.002 120.413 120.400 0.017 0.000 2.432 371 K HA 0.586 4.905 4.320 -0.000 0.000 0.196 371 K C 2.405 179.020 176.600 0.025 0.000 1.038 371 K CA 1.205 57.505 56.287 0.021 0.000 0.986 371 K CB -0.442 32.069 32.500 0.019 0.000 0.782 371 K HN 0.679 nan 8.250 nan 0.000 0.485 372 A N 0.393 123.226 122.820 0.022 0.000 2.021 372 A HA 0.255 4.574 4.320 -0.000 0.000 0.216 372 A C 1.833 179.430 177.584 0.022 0.000 1.163 372 A CA 0.654 52.706 52.037 0.024 0.000 0.676 372 A CB 0.012 19.023 19.000 0.018 0.000 0.818 372 A HN 0.376 nan 8.150 nan 0.000 0.453 373 L N 0.726 121.960 121.223 0.018 0.000 2.715 373 L HA 0.144 4.484 4.340 -0.000 0.000 0.238 373 L C -0.145 176.738 176.870 0.022 0.000 1.212 373 L CA -0.075 54.775 54.840 0.016 0.000 1.017 373 L CB 0.003 42.070 42.059 0.014 0.000 1.269 373 L HN 0.092 nan 8.230 nan 0.000 0.452 374 S N 0.667 116.385 115.700 0.030 0.000 2.406 374 S HA 0.549 5.019 4.470 -0.000 0.000 0.224 374 S C 0.701 175.331 174.600 0.050 0.000 1.426 374 S CA -0.025 58.196 58.200 0.035 0.000 1.179 374 S CB 1.156 64.374 63.200 0.031 0.000 1.042 374 S HN 0.393 nan 8.310 nan 0.000 0.479 375 K N 1.087 121.519 120.400 0.053 0.000 2.084 375 K HA 0.264 4.584 4.320 -0.000 0.000 0.146 375 K C -0.103 176.533 176.600 0.061 0.000 2.005 375 K CA 0.073 56.411 56.287 0.084 0.000 1.016 375 K CB -0.716 31.870 32.500 0.143 0.000 1.999 375 K HN 0.466 nan 8.250 nan 0.000 0.451 376 L N 1.788 123.030 121.223 0.032 0.000 2.332 376 L HA 0.724 5.063 4.340 -0.000 0.000 0.269 376 L C 1.053 177.930 176.870 0.012 0.000 1.016 376 L CA -1.084 53.763 54.840 0.012 0.000 0.809 376 L CB 1.871 43.928 42.059 -0.004 0.000 1.280 376 L HN 0.306 nan 8.230 nan 0.000 0.447 377 S N -1.057 114.642 115.700 -0.001 0.000 2.584 377 S HA 0.030 4.500 4.470 -0.000 0.000 0.270 377 S C 0.858 175.461 174.600 0.006 0.000 1.346 377 S CA -0.171 58.028 58.200 -0.001 0.000 1.018 377 S CB 0.731 63.919 63.200 -0.020 0.000 0.899 377 S HN 0.832 nan 8.310 nan 0.000 0.542 378 E N 1.099 121.312 120.200 0.022 0.000 2.204 378 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 378 E C 1.991 178.625 176.600 0.056 0.000 0.990 378 E CA 0.638 57.065 56.400 0.045 0.000 0.821 378 E CB -0.185 29.551 29.700 0.061 0.000 0.750 378 E HN 0.720 nan 8.360 nan 0.000 0.477 379 R N 1.298 121.805 120.500 0.012 0.000 2.073 379 R HA -0.125 4.215 4.340 -0.000 0.000 0.229 379 R C 1.889 178.120 176.300 -0.114 0.000 1.120 379 R CA 1.614 57.671 56.100 -0.072 0.000 0.967 379 R CB -0.028 30.149 30.300 -0.205 0.000 0.862 379 R HN 0.267 nan 8.270 nan 0.000 0.436 380 E N 0.061 120.210 120.200 -0.084 0.000 2.110 380 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 380 E C 1.929 178.515 176.600 -0.022 0.000 0.988 380 E CA 1.280 57.640 56.400 -0.067 0.000 0.804 380 E CB -0.091 29.578 29.700 -0.051 0.000 0.745 380 E HN 0.441 nan 8.360 nan 0.000 0.458 381 A N 0.999 123.820 122.820 0.002 0.000 1.873 381 A HA -0.193 4.127 4.320 -0.000 0.000 0.215 381 A C 2.119 179.725 177.584 0.038 0.000 1.186 381 A CA 1.508 53.556 52.037 0.019 0.000 0.616 381 A CB -0.394 18.622 19.000 0.026 0.000 0.823 381 A HN 0.197 nan 8.150 nan 0.000 0.442 382 M N -0.170 119.475 119.600 0.076 0.000 2.159 382 M HA -0.063 4.417 4.480 -0.000 0.000 0.263 382 M C 1.885 178.261 176.300 0.127 0.000 1.063 382 M CA 1.574 56.946 55.300 0.120 0.000 1.110 382 M CB -0.653 32.097 32.600 0.251 0.000 1.374 382 M HN 0.102 nan 8.290 nan 0.000 0.411 383 V N 0.336 120.331 119.914 0.135 0.000 2.287 383 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 383 V C 2.437 178.564 176.094 0.054 0.000 1.053 383 V CA 2.098 64.463 62.300 0.109 0.000 1.027 383 V CB -0.777 31.056 31.823 0.018 0.000 0.646 383 V HN 0.550 nan 8.190 nan 0.000 0.447 384 L N -0.714 120.526 121.223 0.029 0.000 2.017 384 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 384 L C 2.567 179.450 176.870 0.021 0.000 1.073 384 L CA 1.803 56.655 54.840 0.019 0.000 0.745 384 L CB -0.695 41.369 42.059 0.008 0.000 0.894 384 L HN 0.278 nan 8.230 nan 0.000 0.432 385 K N 0.195 120.607 120.400 0.020 0.000 2.097 385 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 385 K C 2.044 178.655 176.600 0.018 0.000 1.049 385 K CA 1.197 57.492 56.287 0.014 0.000 0.933 385 K CB -0.191 32.315 32.500 0.009 0.000 0.717 385 K HN 0.230 nan 8.250 nan 0.000 0.442 386 L N 0.291 121.527 121.223 0.021 0.000 2.179 386 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 386 L C 2.385 179.322 176.870 0.112 0.000 1.096 386 L CA 0.702 55.578 54.840 0.060 0.000 0.779 386 L CB -0.246 41.785 42.059 -0.047 0.000 0.922 386 L HN 0.018 nan 8.230 nan 0.000 0.443 387 R N 0.495 121.035 120.500 0.067 0.000 2.092 387 R HA -0.035 4.305 4.340 -0.000 0.000 0.231 387 R C 1.543 177.856 176.300 0.022 0.000 1.119 387 R CA 0.919 57.051 56.100 0.054 0.000 0.970 387 R CB -0.237 30.086 30.300 0.039 0.000 0.864 387 R HN 0.212 nan 8.270 nan 0.000 0.440 388 K N -0.347 120.061 120.400 0.014 0.000 2.417 388 K HA 0.149 4.469 4.320 -0.000 0.000 0.196 388 K C 0.796 177.388 176.600 -0.013 0.000 1.023 388 K CA 0.497 56.783 56.287 -0.002 0.000 1.122 388 K CB 0.347 32.847 32.500 0.000 0.000 0.850 388 K HN 0.393 nan 8.250 nan 0.000 0.521 389 G N 1.242 110.033 108.800 -0.016 0.000 2.148 389 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.254 389 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.254 389 G C 0.700 175.592 174.900 -0.015 0.000 0.981 389 G CA 0.078 45.157 45.100 -0.036 0.000 0.670 389 G HN 0.241 nan 8.290 nan 0.000 0.528 390 L N 0.059 121.281 121.223 -0.001 0.000 2.395 390 L HA 0.195 4.535 4.340 -0.000 0.000 0.218 390 L C 2.701 179.572 176.870 0.002 0.000 1.130 390 L CA 0.844 55.684 54.840 -0.000 0.000 0.826 390 L CB -0.844 41.217 42.059 0.002 0.000 0.941 390 L HN 0.331 nan 8.230 nan 0.000 0.451 391 I N 0.480 121.054 120.570 0.006 0.000 2.494 391 I HA -0.101 4.069 4.170 -0.000 0.000 0.250 391 I C 1.348 177.472 176.117 0.012 0.000 1.112 391 I CA 1.119 62.420 61.300 0.002 0.000 1.438 391 I CB -0.400 37.587 38.000 -0.023 0.000 1.111 391 I HN 0.307 nan 8.210 nan 0.000 0.431 392 D N -1.417 118.999 120.400 0.026 0.000 2.538 392 D HA 0.213 4.853 4.640 -0.000 0.000 0.241 392 D C 1.302 177.604 176.300 0.003 0.000 1.297 392 D CA 0.691 54.709 54.000 0.030 0.000 0.804 392 D CB 0.413 41.260 40.800 0.079 0.000 1.122 392 D HN 0.314 nan 8.370 nan 0.000 0.519 393 G N 0.954 109.742 108.800 -0.020 0.000 2.213 393 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.236 393 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.236 393 G C 0.224 175.069 174.900 -0.091 0.000 0.991 393 G CA 0.061 45.136 45.100 -0.042 0.000 0.629 393 G HN 0.677 nan 8.290 nan 0.000 0.517 394 R N 0.953 121.351 120.500 -0.171 0.000 2.637 394 R HA 0.578 4.918 4.340 -0.000 0.000 0.291 394 R C -0.615 175.441 176.300 -0.406 0.000 0.963 394 R CA -0.657 55.251 56.100 -0.321 0.000 0.901 394 R CB 0.936 30.948 30.300 -0.481 0.000 1.160 394 R HN 0.217 nan 8.270 nan 0.000 0.457 395 E N 4.243 124.283 120.200 -0.267 0.000 1.856 395 E HA 0.078 4.428 4.350 -0.000 0.000 0.263 395 E C -0.517 175.996 176.600 -0.146 0.000 1.137 395 E CA -0.270 56.037 56.400 -0.155 0.000 1.007 395 E CB 0.090 29.743 29.700 -0.078 0.000 1.117 395 E HN 0.416 nan 8.360 nan 0.000 0.438 396 H N 1.300 120.359 119.070 -0.017 0.000 2.852 396 H HA -0.013 4.543 4.556 -0.000 0.000 0.362 396 H C 1.047 176.374 175.328 -0.000 0.000 1.122 396 H CA 0.461 56.502 56.048 -0.012 0.000 1.419 396 H CB 0.645 30.393 29.762 -0.023 0.000 1.401 396 H HN 0.396 nan 8.280 nan 0.000 0.609 397 T N -0.808 113.835 114.554 0.148 0.000 2.788 397 T HA 0.169 4.519 4.350 -0.000 0.000 0.287 397 T C 1.968 176.721 174.700 0.089 0.000 1.007 397 T CA -0.898 61.254 62.100 0.088 0.000 1.005 397 T CB 0.694 69.603 68.868 0.069 0.000 1.012 397 T HN 0.453 nan 8.240 nan 0.000 0.530 398 L N -0.177 121.084 121.223 0.064 0.000 2.046 398 L HA -0.066 4.273 4.340 -0.000 0.000 0.208 398 L C 3.007 179.916 176.870 0.065 0.000 1.077 398 L CA 1.629 56.506 54.840 0.061 0.000 0.747 398 L CB -0.599 41.486 42.059 0.043 0.000 0.896 398 L HN 0.787 nan 8.230 nan 0.000 0.432 399 E N 0.463 120.697 120.200 0.057 0.000 2.077 399 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 399 E C 2.020 178.656 176.600 0.059 0.000 0.989 399 E CA 1.325 57.758 56.400 0.054 0.000 0.800 399 E CB 0.080 29.806 29.700 0.043 0.000 0.746 399 E HN 0.389 nan 8.360 nan 0.000 0.452 400 E N -0.762 119.476 120.200 0.064 0.000 2.077 400 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 400 E C 2.078 178.688 176.600 0.017 0.000 0.989 400 E CA 1.369 57.794 56.400 0.042 0.000 0.800 400 E CB 0.049 29.800 29.700 0.085 0.000 0.746 400 E HN 0.120 nan 8.360 nan 0.000 0.452 401 V N 0.640 120.581 119.914 0.045 0.000 2.427 401 V HA -0.175 3.945 4.120 -0.000 0.000 0.248 401 V C 2.267 178.484 176.094 0.204 0.000 1.051 401 V CA 1.815 64.166 62.300 0.084 0.000 1.048 401 V CB -0.958 30.936 31.823 0.118 0.000 0.666 401 V HN 0.418 nan 8.190 nan 0.000 0.456 402 G N 0.152 109.045 108.800 0.154 0.000 2.514 402 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.217 402 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.217 402 G C 1.794 176.779 174.900 0.142 0.000 1.198 402 G CA 1.244 46.437 45.100 0.155 0.000 0.780 402 G HN 0.612 nan 8.290 nan 0.000 0.565 403 A N -0.274 122.599 122.820 0.089 0.000 1.940 403 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 403 A C 2.221 179.824 177.584 0.033 0.000 1.176 403 A CA 1.846 53.913 52.037 0.049 0.000 0.631 403 A CB -0.684 18.332 19.000 0.028 0.000 0.814 403 A HN 0.553 nan 8.150 nan 0.000 0.446 404 Y N -1.324 118.913 120.300 -0.104 0.000 2.224 404 Y HA -0.155 4.394 4.550 -0.000 0.000 0.289 404 Y C 1.582 177.321 175.900 -0.268 0.000 1.146 404 Y CA 1.940 59.893 58.100 -0.244 0.000 1.182 404 Y CB -0.176 38.043 38.460 -0.401 0.000 0.983 404 Y HN 0.290 nan 8.280 nan 0.000 0.524 405 F N -0.456 119.572 119.950 0.130 0.000 2.727 405 F HA 0.266 4.794 4.527 0.000 0.000 0.302 405 F C 1.607 177.404 175.800 -0.004 0.000 1.097 405 F CA 0.394 58.433 58.000 0.066 0.000 1.330 405 F CB 0.421 39.497 39.000 0.126 0.000 1.084 405 F HN 0.112 nan 8.300 nan 0.000 0.578 406 G N 1.534 110.405 108.800 0.119 0.000 2.198 406 G HA2 -0.180 3.779 3.960 -0.000 0.000 0.257 406 G HA3 -0.180 3.779 3.960 -0.000 0.000 0.257 406 G C -0.205 174.742 174.900 0.078 0.000 1.042 406 G CA 0.282 45.421 45.100 0.065 0.000 0.791 406 G HN 0.536 nan 8.290 nan 0.000 0.502 407 V N -4.024 115.950 119.914 0.100 0.000 3.182 407 V HA 0.956 5.076 4.120 -0.000 0.000 0.308 407 V C 0.653 176.785 176.094 0.063 0.000 1.240 407 V CA -0.044 62.297 62.300 0.068 0.000 1.063 407 V CB 1.341 33.199 31.823 0.058 0.000 1.076 407 V HN 1.270 nan 8.190 nan 0.000 0.446 408 T N -0.659 113.920 114.554 0.042 0.000 2.726 408 T HA 0.307 4.657 4.350 -0.000 0.000 0.294 408 T C 1.219 175.944 174.700 0.042 0.000 1.013 408 T CA 0.408 62.530 62.100 0.037 0.000 0.996 408 T CB 0.642 69.525 68.868 0.024 0.000 1.016 408 T HN 1.155 nan 8.240 nan 0.000 0.529 409 R N 0.250 120.772 120.500 0.037 0.000 2.115 409 R HA -0.089 4.251 4.340 -0.000 0.000 0.230 409 R C 2.011 178.328 176.300 0.027 0.000 1.111 409 R CA 1.486 57.608 56.100 0.038 0.000 0.976 409 R CB -0.557 29.763 30.300 0.034 0.000 0.870 409 R HN 0.718 nan 8.270 nan 0.000 0.445 410 E N 1.813 122.025 120.200 0.019 0.000 2.077 410 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 410 E C 2.125 178.729 176.600 0.006 0.000 0.989 410 E CA 1.702 58.108 56.400 0.011 0.000 0.800 410 E CB -0.107 29.598 29.700 0.008 0.000 0.746 410 E HN 0.430 nan 8.360 nan 0.000 0.452 411 R N 0.015 120.519 120.500 0.007 0.000 2.115 411 R HA -0.008 4.332 4.340 -0.000 0.000 0.230 411 R C 2.006 178.300 176.300 -0.010 0.000 1.111 411 R CA 1.327 57.424 56.100 -0.005 0.000 0.976 411 R CB -0.340 29.957 30.300 -0.005 0.000 0.870 411 R HN 0.228 nan 8.270 nan 0.000 0.445 412 I N 0.996 121.571 120.570 0.009 0.000 2.315 412 I HA -0.188 3.982 4.170 -0.000 0.000 0.248 412 I C 2.448 178.565 176.117 0.001 0.000 1.117 412 I CA 1.292 62.598 61.300 0.010 0.000 1.404 412 I CB -1.037 36.995 38.000 0.053 0.000 1.071 412 I HN 0.358 nan 8.210 nan 0.000 0.419 413 R N 0.879 121.382 120.500 0.006 0.000 2.096 413 R HA -0.207 4.133 4.340 -0.000 0.000 0.235 413 R C 2.240 178.535 176.300 -0.010 0.000 1.127 413 R CA 1.522 57.623 56.100 0.002 0.000 0.968 413 R CB -0.016 30.287 30.300 0.004 0.000 0.861 413 R HN 0.439 nan 8.270 nan 0.000 0.440 414 Q N 0.035 119.826 119.800 -0.014 0.000 2.050 414 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 414 Q C 2.192 178.172 176.000 -0.032 0.000 0.980 414 Q CA 1.800 57.589 55.803 -0.022 0.000 0.840 414 Q CB -0.058 28.666 28.738 -0.023 0.000 0.898 414 Q HN 0.404 nan 8.270 nan 0.000 0.424 415 I N 0.521 121.066 120.570 -0.042 0.000 2.163 415 I HA -0.279 3.891 4.170 -0.000 0.000 0.240 415 I C 2.517 178.605 176.117 -0.048 0.000 1.081 415 I CA 1.309 62.573 61.300 -0.060 0.000 1.353 415 I CB -0.333 37.609 38.000 -0.095 0.000 1.054 415 I HN 0.302 nan 8.210 nan 0.000 0.407 416 E N 1.454 121.633 120.200 -0.035 0.000 2.130 416 E HA -0.290 4.060 4.350 -0.000 0.000 0.196 416 E C 1.812 178.397 176.600 -0.025 0.000 0.998 416 E CA 1.932 58.318 56.400 -0.023 0.000 0.806 416 E CB -0.169 29.527 29.700 -0.007 0.000 0.738 416 E HN 0.536 nan 8.360 nan 0.000 0.459 417 N N -0.529 118.156 118.700 -0.025 0.000 2.188 417 N HA -0.139 4.601 4.740 -0.000 0.000 0.184 417 N C 1.760 177.249 175.510 -0.035 0.000 1.018 417 N CA 0.742 53.777 53.050 -0.025 0.000 0.858 417 N CB 0.004 38.478 38.487 -0.022 0.000 0.989 417 N HN -0.049 nan 8.380 nan 0.000 0.426 418 K N 1.526 121.902 120.400 -0.040 0.000 2.097 418 K HA 0.051 4.371 4.320 -0.000 0.000 0.205 418 K C 1.718 178.286 176.600 -0.053 0.000 1.050 418 K CA 0.907 57.164 56.287 -0.049 0.000 0.938 418 K CB -0.485 31.986 32.500 -0.048 0.000 0.718 418 K HN 0.129 nan 8.250 nan 0.000 0.442 419 A N 0.368 123.160 122.820 -0.047 0.000 1.898 419 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 419 A C 2.215 179.769 177.584 -0.050 0.000 1.181 419 A CA 1.326 53.335 52.037 -0.047 0.000 0.620 419 A CB -0.598 18.379 19.000 -0.039 0.000 0.819 419 A HN 0.262 nan 8.150 nan 0.000 0.442 420 L N -0.850 120.350 121.223 -0.039 0.000 2.083 420 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 420 L C 2.763 179.608 176.870 -0.041 0.000 1.083 420 L CA 1.288 56.108 54.840 -0.034 0.000 0.752 420 L CB -0.478 41.569 42.059 -0.021 0.000 0.899 420 L HN 0.343 nan 8.230 nan 0.000 0.433 421 R N 0.010 120.482 120.500 -0.046 0.000 2.148 421 R HA -0.154 4.186 4.340 -0.000 0.000 0.227 421 R C 2.171 178.422 176.300 -0.081 0.000 1.103 421 R CA 0.911 56.981 56.100 -0.049 0.000 0.983 421 R CB -0.183 30.079 30.300 -0.064 0.000 0.874 421 R HN 0.264 nan 8.270 nan 0.000 0.451 422 K N 0.866 121.199 120.400 -0.111 0.000 2.062 422 K HA -0.074 4.246 4.320 -0.000 0.000 0.205 422 K C 1.530 177.928 176.600 -0.337 0.000 1.051 422 K CA 0.941 57.111 56.287 -0.195 0.000 0.941 422 K CB 0.126 32.548 32.500 -0.130 0.000 0.719 422 K HN 0.053 nan 8.250 nan 0.000 0.440 423 L N -0.472 120.638 121.223 -0.190 0.000 2.591 423 L HA 0.213 4.553 4.340 -0.000 0.000 0.228 423 L C 1.100 177.914 176.870 -0.094 0.000 1.133 423 L CA 0.838 55.578 54.840 -0.167 0.000 0.880 423 L CB -0.188 41.825 42.059 -0.077 0.000 1.033 423 L HN -0.125 nan 8.230 nan 0.000 0.450 424 K N -1.112 119.254 120.400 -0.056 0.000 2.699 424 K HA 0.102 4.422 4.320 -0.000 0.000 0.210 424 K C 0.136 176.800 176.600 0.106 0.000 1.076 424 K CA -0.105 56.191 56.287 0.015 0.000 1.109 424 K CB 0.312 32.824 32.500 0.019 0.000 0.862 424 K HN 0.271 nan 8.250 nan 0.000 0.470 425 Y N -1.071 119.186 120.300 -0.072 0.000 2.438 425 Y HA 0.221 4.771 4.550 -0.000 0.000 0.274 425 Y C -0.042 175.975 175.900 0.195 0.000 1.085 425 Y CA -0.188 57.936 58.100 0.040 0.000 1.199 425 Y CB 0.623 39.110 38.460 0.045 0.000 1.317 425 Y HN 0.127 nan 8.280 nan 0.000 0.545 426 H N 0.000 119.104 119.070 0.056 0.000 2.539 426 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 426 H CA 0.000 56.047 56.048 -0.001 0.000 1.023 426 H CB 0.000 29.788 29.762 0.044 0.000 1.292 426 H HN 0.000 nan 8.280 nan 0.000 0.496