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 3gnb_1_A DATA FIRST_RESID 389 DATA SEQUENCE GGRPRQHLLS LTRRAQKHRL RELKIQVKEF ADKEEGGDVK AVCLTLFLLA DATA SEQUENCE LRARNEHRQA DELEAIMQ 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 389 G HA2 0.000 nan 3.960 nan 0.000 0.244 389 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 389 G C 0.000 174.904 174.900 0.006 0.000 0.946 389 G CA 0.000 45.103 45.100 0.005 0.000 0.502 390 G N -0.652 108.153 108.800 0.007 0.000 2.528 390 G HA2 0.448 4.410 3.960 0.003 0.000 0.681 390 G HA3 0.448 4.410 3.960 0.003 0.000 0.681 390 G C -0.465 174.441 174.900 0.010 0.000 1.340 390 G CA 0.231 45.336 45.100 0.009 0.000 0.855 390 G HN 0.909 nan 8.290 nan 0.000 0.649 391 R N 1.758 122.265 120.500 0.012 0.000 2.522 391 R HA 0.421 4.763 4.340 0.003 0.000 0.284 391 R C -1.627 174.680 176.300 0.013 0.000 1.032 391 R CA -0.609 55.498 56.100 0.013 0.000 1.049 391 R CB 0.002 30.311 30.300 0.015 0.000 0.956 391 R HN 0.368 nan 8.270 nan 0.000 0.422 392 P HA 0.070 nan 4.420 nan 0.000 0.269 392 P C -0.835 176.475 177.300 0.016 0.000 1.209 392 P CA -0.043 63.065 63.100 0.014 0.000 0.776 392 P CB 0.562 32.270 31.700 0.014 0.000 0.876 393 R N 1.900 122.409 120.500 0.016 0.000 2.438 393 R HA 0.183 4.524 4.340 0.003 0.000 0.287 393 R C 0.585 176.902 176.300 0.027 0.000 1.077 393 R CA -0.284 55.825 56.100 0.016 0.000 1.034 393 R CB 0.462 30.766 30.300 0.007 0.000 0.993 393 R HN 0.557 nan 8.270 nan 0.000 0.459 394 Q N 0.887 120.704 119.800 0.028 0.000 2.316 394 Q HA 0.071 4.412 4.340 0.003 0.000 0.215 394 Q C -0.280 175.760 176.000 0.066 0.000 1.020 394 Q CA -0.572 55.259 55.803 0.047 0.000 0.970 394 Q CB 0.507 29.267 28.738 0.038 0.000 1.187 394 Q HN 0.461 nan 8.270 nan 0.000 0.546 395 H N 0.111 119.181 119.070 0.001 0.000 2.732 395 H HA -0.019 4.538 4.556 0.002 0.000 0.351 395 H C 0.606 175.932 175.328 -0.003 0.000 1.090 395 H CA -0.115 55.932 56.048 -0.001 0.000 1.431 395 H CB 0.629 30.390 29.762 -0.000 0.000 1.447 395 H HN 0.559 nan 8.280 nan 0.000 0.582 396 L N 4.021 124.846 121.223 -0.664 0.000 2.043 396 L HA -0.192 4.150 4.340 0.003 0.000 0.212 396 L C 1.673 178.386 176.870 -0.261 0.000 1.075 396 L CA 1.784 56.377 54.840 -0.410 0.000 0.752 396 L CB -0.546 41.261 42.059 -0.421 0.000 0.891 396 L HN 0.811 nan 8.230 nan 0.000 0.432 397 L N -0.997 120.067 121.223 -0.264 0.000 2.465 397 L HA -0.048 4.294 4.340 0.003 0.000 0.224 397 L C 2.218 179.116 176.870 0.048 0.000 1.145 397 L CA 0.906 55.743 54.840 -0.005 0.000 0.834 397 L CB -0.688 41.461 42.059 0.150 0.000 0.944 397 L HN 0.472 nan 8.230 nan 0.000 0.451 398 S N -1.116 114.619 115.700 0.059 0.000 2.524 398 S HA 0.178 4.650 4.470 0.003 0.000 0.216 398 S C 0.797 175.409 174.600 0.020 0.000 0.987 398 S CA -0.365 57.866 58.200 0.053 0.000 0.909 398 S CB -0.115 63.132 63.200 0.078 0.000 0.781 398 S HN 0.194 nan 8.310 nan 0.000 0.521 399 L N 2.915 124.137 121.223 -0.002 0.000 2.453 399 L HA 0.305 4.647 4.340 0.003 0.000 0.261 399 L C 0.997 177.864 176.870 -0.006 0.000 1.179 399 L CA -0.575 54.262 54.840 -0.005 0.000 0.813 399 L CB 0.477 42.526 42.059 -0.017 0.000 1.110 399 L HN 0.267 nan 8.230 nan 0.000 0.466 400 T N -1.626 112.927 114.554 -0.002 0.000 2.900 400 T HA 0.106 4.457 4.350 0.003 0.000 0.307 400 T C 1.209 175.905 174.700 -0.007 0.000 1.065 400 T CA -0.513 61.585 62.100 -0.004 0.000 1.105 400 T CB 0.657 69.523 68.868 -0.003 0.000 0.979 400 T HN 0.527 nan 8.240 nan 0.000 0.544 401 R N 0.633 121.127 120.500 -0.010 0.000 2.105 401 R HA -0.151 4.191 4.340 0.003 0.000 0.239 401 R C 2.548 178.846 176.300 -0.005 0.000 1.135 401 R CA 1.521 57.613 56.100 -0.013 0.000 0.967 401 R CB -0.498 29.794 30.300 -0.014 0.000 0.861 401 R HN 0.635 nan 8.270 nan 0.000 0.442 402 R N 1.605 122.104 120.500 -0.002 0.000 2.097 402 R HA -0.151 4.190 4.340 0.003 0.000 0.236 402 R C 2.116 178.430 176.300 0.024 0.000 1.135 402 R CA 2.258 58.359 56.100 0.002 0.000 0.934 402 R CB -0.926 29.368 30.300 -0.010 0.000 0.846 402 R HN 0.223 nan 8.270 nan 0.000 0.431 403 A N 0.158 122.993 122.820 0.025 0.000 1.930 403 A HA -0.171 4.151 4.320 0.003 0.000 0.217 403 A C 2.171 179.789 177.584 0.057 0.000 1.175 403 A CA 1.574 53.647 52.037 0.059 0.000 0.627 403 A CB -0.525 18.498 19.000 0.038 0.000 0.815 403 A HN 0.603 nan 8.150 nan 0.000 0.443 404 Q N -0.591 119.216 119.800 0.012 0.000 2.061 404 Q HA -0.230 4.111 4.340 0.003 0.000 0.204 404 Q C 2.194 178.189 176.000 -0.007 0.000 0.984 404 Q CA 1.933 57.725 55.803 -0.018 0.000 0.846 404 Q CB -0.214 28.502 28.738 -0.036 0.000 0.902 404 Q HN 0.683 nan 8.270 nan 0.000 0.421 405 K N -0.103 120.305 120.400 0.013 0.000 2.103 405 K HA -0.229 4.093 4.320 0.003 0.000 0.207 405 K C 2.066 178.702 176.600 0.059 0.000 1.048 405 K CA 1.361 57.661 56.287 0.022 0.000 0.930 405 K CB -0.170 32.344 32.500 0.024 0.000 0.716 405 K HN 0.359 nan 8.250 nan 0.000 0.444 406 H N -0.284 118.770 119.070 -0.026 0.000 2.423 406 H HA -0.053 4.505 4.556 0.002 0.000 0.297 406 H C 1.988 177.302 175.328 -0.024 0.000 1.075 406 H CA 1.295 57.330 56.048 -0.022 0.000 1.342 406 H CB 0.385 30.135 29.762 -0.019 0.000 1.395 406 H HN 0.114 nan 8.280 nan 0.000 0.530 407 R N -0.075 120.350 120.500 -0.126 0.000 2.075 407 R HA 0.028 4.370 4.340 0.003 0.000 0.226 407 R C 2.537 178.759 176.300 -0.129 0.000 1.114 407 R CA 0.697 56.687 56.100 -0.183 0.000 0.972 407 R CB 0.191 30.420 30.300 -0.118 0.000 0.869 407 R HN 0.289 nan 8.270 nan 0.000 0.437 408 L N 0.585 121.759 121.223 -0.082 0.000 2.395 408 L HA 0.005 4.346 4.340 0.003 0.000 0.218 408 L C 2.406 179.246 176.870 -0.050 0.000 1.130 408 L CA 0.405 55.207 54.840 -0.064 0.000 0.826 408 L CB -0.423 41.603 42.059 -0.054 0.000 0.941 408 L HN 0.205 nan 8.230 nan 0.000 0.451 409 R N 0.898 121.371 120.500 -0.045 0.000 2.224 409 R HA -0.291 4.051 4.340 0.003 0.000 0.255 409 R C 1.814 178.101 176.300 -0.023 0.000 1.130 409 R CA 2.259 58.346 56.100 -0.022 0.000 0.957 409 R CB -0.416 29.881 30.300 -0.005 0.000 0.907 409 R HN 0.287 nan 8.270 nan 0.000 0.446 410 E N 0.325 120.501 120.200 -0.040 0.000 2.150 410 E HA -0.139 4.213 4.350 0.003 0.000 0.193 410 E C 1.963 178.551 176.600 -0.021 0.000 0.985 410 E CA 1.039 57.422 56.400 -0.029 0.000 0.814 410 E CB -0.161 29.516 29.700 -0.038 0.000 0.752 410 E HN 0.401 nan 8.360 nan 0.000 0.466 411 L N 1.257 122.463 121.223 -0.028 0.000 2.162 411 L HA -0.014 4.328 4.340 0.003 0.000 0.205 411 L C 2.244 179.106 176.870 -0.013 0.000 1.086 411 L CA 1.521 56.347 54.840 -0.024 0.000 0.778 411 L CB -0.278 41.761 42.059 -0.034 0.000 0.928 411 L HN -0.105 nan 8.230 nan 0.000 0.446 412 K N -0.102 120.290 120.400 -0.014 0.000 2.074 412 K HA -0.223 4.098 4.320 0.003 0.000 0.209 412 K C 2.052 178.658 176.600 0.010 0.000 1.048 412 K CA 2.187 58.472 56.287 -0.004 0.000 0.926 412 K CB -0.270 32.226 32.500 -0.005 0.000 0.713 412 K HN 0.431 nan 8.250 nan 0.000 0.444 413 I N 0.814 121.389 120.570 0.009 0.000 2.179 413 I HA -0.310 3.862 4.170 0.003 0.000 0.242 413 I C 2.547 178.682 176.117 0.030 0.000 1.088 413 I CA 1.385 62.695 61.300 0.017 0.000 1.357 413 I CB -0.307 37.700 38.000 0.012 0.000 1.051 413 I HN 0.337 nan 8.210 nan 0.000 0.409 414 Q N 0.102 119.916 119.800 0.025 0.000 2.096 414 Q HA -0.183 4.158 4.340 0.003 0.000 0.204 414 Q C 2.404 178.447 176.000 0.073 0.000 0.982 414 Q CA 1.607 57.434 55.803 0.040 0.000 0.850 414 Q CB -0.120 28.627 28.738 0.014 0.000 0.901 414 Q HN 0.401 nan 8.270 nan 0.000 0.422 415 V N 0.952 120.897 119.914 0.053 0.000 2.295 415 V HA -0.275 3.847 4.120 0.003 0.000 0.246 415 V C 2.218 178.389 176.094 0.128 0.000 1.049 415 V CA 1.925 64.274 62.300 0.083 0.000 1.024 415 V CB -0.517 31.330 31.823 0.039 0.000 0.648 415 V HN 0.247 nan 8.190 nan 0.000 0.447 416 K N 0.781 121.228 120.400 0.078 0.000 2.001 416 K HA -0.252 4.070 4.320 0.003 0.000 0.214 416 K C 2.088 178.731 176.600 0.071 0.000 1.050 416 K CA 2.166 58.490 56.287 0.063 0.000 0.934 416 K CB -0.479 32.043 32.500 0.037 0.000 0.718 416 K HN 0.516 nan 8.250 nan 0.000 0.443 417 E N -1.128 119.117 120.200 0.075 0.000 2.097 417 E HA -0.212 4.140 4.350 0.003 0.000 0.196 417 E C 1.867 178.520 176.600 0.087 0.000 1.000 417 E CA 1.565 58.005 56.400 0.067 0.000 0.804 417 E CB -0.260 29.480 29.700 0.067 0.000 0.740 417 E HN 0.373 nan 8.360 nan 0.000 0.454 418 F N 0.841 120.791 119.950 0.000 0.000 2.084 418 F HA -0.131 4.397 4.527 0.002 0.000 0.296 418 F C 2.152 177.953 175.800 0.002 0.000 1.111 418 F CA 1.432 59.433 58.000 0.001 0.000 1.224 418 F CB -0.493 38.509 39.000 0.002 0.000 0.991 418 F HN -0.018 nan 8.300 nan 0.000 0.471 419 A N 0.272 123.176 122.820 0.141 0.000 1.927 419 A HA -0.261 4.061 4.320 0.003 0.000 0.220 419 A C 1.974 179.508 177.584 -0.083 0.000 1.185 419 A CA 2.303 54.359 52.037 0.032 0.000 0.639 419 A CB -1.133 17.923 19.000 0.093 0.000 0.820 419 A HN 0.513 nan 8.150 nan 0.000 0.451 420 D N -0.447 119.920 120.400 -0.056 0.000 2.084 420 D HA -0.095 4.546 4.640 0.003 0.000 0.196 420 D C 1.956 178.190 176.300 -0.110 0.000 0.985 420 D CA 1.506 55.469 54.000 -0.062 0.000 0.826 420 D CB -0.352 40.431 40.800 -0.029 0.000 0.978 420 D HN 0.504 nan 8.370 nan 0.000 0.456 421 K N 0.085 120.398 120.400 -0.144 0.000 2.211 421 K HA -0.055 4.267 4.320 0.003 0.000 0.203 421 K C 1.544 177.998 176.600 -0.244 0.000 1.050 421 K CA 0.853 57.043 56.287 -0.162 0.000 0.945 421 K CB 0.295 32.716 32.500 -0.132 0.000 0.732 421 K HN 0.082 nan 8.250 nan 0.000 0.451 422 E N -0.487 119.462 120.200 -0.419 0.000 2.474 422 E HA 0.034 4.385 4.350 0.003 0.000 0.215 422 E C 0.369 176.781 176.600 -0.312 0.000 0.867 422 E CA 0.412 56.536 56.400 -0.461 0.000 1.135 422 E CB 0.964 30.119 29.700 -0.907 0.000 1.147 422 E HN 0.135 nan 8.360 nan 0.000 0.534 423 E N 0.273 120.316 120.200 -0.262 0.000 2.995 423 E HA 0.233 4.585 4.350 0.003 0.000 0.203 423 E C 0.377 176.938 176.600 -0.065 0.000 0.980 423 E CA -0.070 56.261 56.400 -0.116 0.000 1.172 423 E CB 0.809 30.481 29.700 -0.046 0.000 1.088 423 E HN 0.250 nan 8.360 nan 0.000 0.463 424 G N 1.291 110.047 108.800 -0.075 0.000 2.305 424 G HA2 -0.281 3.681 3.960 0.003 0.000 0.287 424 G HA3 -0.281 3.681 3.960 0.003 0.000 0.287 424 G C 0.952 175.835 174.900 -0.029 0.000 1.036 424 G CA 0.785 45.858 45.100 -0.045 0.000 0.887 424 G HN 0.718 nan 8.290 nan 0.000 0.505 425 G N -0.702 108.078 108.800 -0.033 0.000 2.249 425 G HA2 -0.249 3.712 3.960 0.003 0.000 0.273 425 G HA3 -0.249 3.712 3.960 0.003 0.000 0.273 425 G C 0.229 175.132 174.900 0.006 0.000 1.036 425 G CA 0.877 45.971 45.100 -0.010 0.000 0.824 425 G HN 1.178 nan 8.290 nan 0.000 0.504 426 D N 0.256 120.663 120.400 0.011 0.000 2.563 426 D HA 0.429 5.070 4.640 0.003 0.000 0.222 426 D C 1.694 178.021 176.300 0.045 0.000 1.145 426 D CA -0.154 53.861 54.000 0.024 0.000 1.001 426 D CB 0.543 41.356 40.800 0.022 0.000 1.049 426 D HN 0.051 nan 8.370 nan 0.000 0.515 427 V N 3.590 123.529 119.914 0.042 0.000 2.261 427 V HA -0.244 3.878 4.120 0.003 0.000 0.246 427 V C 2.566 178.688 176.094 0.046 0.000 1.047 427 V CA 1.743 64.074 62.300 0.052 0.000 1.015 427 V CB -0.474 31.371 31.823 0.037 0.000 0.642 427 V HN 0.484 nan 8.190 nan 0.000 0.446 428 K N 0.579 120.999 120.400 0.033 0.000 2.015 428 K HA -0.285 4.037 4.320 0.003 0.000 0.216 428 K C 2.174 178.799 176.600 0.042 0.000 1.052 428 K CA 2.185 58.489 56.287 0.030 0.000 0.937 428 K CB -0.525 31.989 32.500 0.023 0.000 0.719 428 K HN 0.405 nan 8.250 nan 0.000 0.446 429 A N 0.458 123.305 122.820 0.044 0.000 1.940 429 A HA -0.113 4.209 4.320 0.003 0.000 0.219 429 A C 2.277 179.901 177.584 0.067 0.000 1.176 429 A CA 1.784 53.852 52.037 0.051 0.000 0.631 429 A CB -0.626 18.400 19.000 0.045 0.000 0.814 429 A HN 0.225 nan 8.150 nan 0.000 0.446 430 V N 0.221 120.183 119.914 0.080 0.000 2.237 430 V HA -0.354 3.768 4.120 0.003 0.000 0.245 430 V C 2.927 179.067 176.094 0.076 0.000 1.046 430 V CA 2.128 64.490 62.300 0.104 0.000 1.007 430 V CB -1.251 30.665 31.823 0.156 0.000 0.638 430 V HN 0.886 nan 8.190 nan 0.000 0.445 431 C N -0.215 119.122 119.300 0.062 0.000 2.435 431 C HA -0.068 4.394 4.460 0.003 0.000 0.279 431 C C 2.493 177.536 174.990 0.089 0.000 1.321 431 C CA 0.430 59.479 59.018 0.052 0.000 1.752 431 C CB -1.416 26.335 27.740 0.019 0.000 1.959 431 C HN 0.534 nan 8.230 nan 0.000 0.500 432 L N 2.537 123.812 121.223 0.087 0.000 1.994 432 L HA -0.063 4.278 4.340 0.003 0.000 0.208 432 L C 2.588 179.537 176.870 0.132 0.000 1.071 432 L CA 2.652 57.566 54.840 0.123 0.000 0.745 432 L CB -1.586 40.525 42.059 0.086 0.000 0.892 432 L HN 0.355 nan 8.230 nan 0.000 0.431 433 T N 0.122 114.727 114.554 0.085 0.000 2.746 433 T HA -0.154 4.197 4.350 0.003 0.000 0.267 433 T C 2.050 176.780 174.700 0.051 0.000 1.039 433 T CA 1.690 63.825 62.100 0.058 0.000 1.142 433 T CB -0.373 68.526 68.868 0.051 0.000 0.866 433 T HN 0.295 nan 8.240 nan 0.000 0.444 434 L N -0.161 121.101 121.223 0.066 0.000 2.013 434 L HA -0.103 4.238 4.340 0.003 0.000 0.212 434 L C 2.226 179.156 176.870 0.101 0.000 1.073 434 L CA 1.677 56.550 54.840 0.054 0.000 0.753 434 L CB -0.491 41.593 42.059 0.042 0.000 0.890 434 L HN 0.267 nan 8.230 nan 0.000 0.432 435 F N 0.029 119.965 119.950 -0.024 0.000 2.113 435 F HA -0.233 4.295 4.527 0.002 0.000 0.297 435 F C 2.316 178.098 175.800 -0.029 0.000 1.103 435 F CA 1.224 59.209 58.000 -0.024 0.000 1.248 435 F CB 0.064 39.055 39.000 -0.016 0.000 0.999 435 F HN -0.108 nan 8.300 nan 0.000 0.475 436 L N 0.185 121.338 121.223 -0.117 0.000 1.989 436 L HA -0.283 4.058 4.340 0.003 0.000 0.211 436 L C 2.427 179.173 176.870 -0.207 0.000 1.071 436 L CA 1.441 56.149 54.840 -0.220 0.000 0.749 436 L CB -0.809 41.202 42.059 -0.079 0.000 0.890 436 L HN 0.243 nan 8.230 nan 0.000 0.431 437 L N -0.666 120.490 121.223 -0.112 0.000 2.131 437 L HA -0.201 4.141 4.340 0.003 0.000 0.210 437 L C 2.801 179.600 176.870 -0.120 0.000 1.092 437 L CA 1.035 55.816 54.840 -0.098 0.000 0.759 437 L CB -0.671 41.360 42.059 -0.048 0.000 0.903 437 L HN 0.261 nan 8.230 nan 0.000 0.435 438 A N -0.076 122.674 122.820 -0.117 0.000 1.930 438 A HA -0.136 4.185 4.320 0.003 0.000 0.217 438 A C 2.247 179.723 177.584 -0.180 0.000 1.175 438 A CA 1.283 53.258 52.037 -0.103 0.000 0.627 438 A CB -0.509 18.480 19.000 -0.019 0.000 0.815 438 A HN 0.349 nan 8.150 nan 0.000 0.443 439 L N -1.205 119.824 121.223 -0.323 0.000 2.044 439 L HA -0.129 4.212 4.340 0.003 0.000 0.205 439 L C 2.840 179.528 176.870 -0.304 0.000 1.075 439 L CA 1.285 55.914 54.840 -0.352 0.000 0.747 439 L CB -0.422 41.332 42.059 -0.508 0.000 0.903 439 L HN 0.328 nan 8.230 nan 0.000 0.435 440 R N -0.085 120.214 120.500 -0.334 0.000 2.148 440 R HA -0.060 4.282 4.340 0.003 0.000 0.227 440 R C 2.258 178.398 176.300 -0.268 0.000 1.103 440 R CA 1.021 56.855 56.100 -0.443 0.000 0.983 440 R CB -0.373 29.702 30.300 -0.374 0.000 0.874 440 R HN 0.310 nan 8.270 nan 0.000 0.451 441 A N 1.043 123.765 122.820 -0.164 0.000 2.121 441 A HA -0.108 4.214 4.320 0.003 0.000 0.218 441 A C 1.678 179.216 177.584 -0.076 0.000 1.154 441 A CA 1.003 52.985 52.037 -0.091 0.000 0.679 441 A CB -0.104 18.855 19.000 -0.068 0.000 0.795 441 A HN 0.202 nan 8.150 nan 0.000 0.458 442 R N -1.405 119.032 120.500 -0.105 0.000 2.432 442 R HA 0.176 4.518 4.340 0.003 0.000 0.260 442 R C -0.324 175.939 176.300 -0.062 0.000 0.935 442 R CA 0.173 56.230 56.100 -0.071 0.000 1.080 442 R CB -0.094 30.163 30.300 -0.070 0.000 1.155 442 R HN 0.612 nan 8.270 nan 0.000 0.531 443 N N 1.518 120.161 118.700 -0.095 0.000 2.735 443 N HA -0.186 4.556 4.740 0.003 0.000 0.248 443 N C -0.997 174.519 175.510 0.010 0.000 1.083 443 N CA 0.618 53.672 53.050 0.007 0.000 0.703 443 N CB -0.574 37.986 38.487 0.122 0.000 1.005 443 N HN 0.352 nan 8.380 nan 0.000 0.550 444 E N -0.578 119.539 120.200 -0.138 0.000 2.464 444 E HA 0.081 4.433 4.350 0.003 0.000 0.260 444 E C 0.281 176.807 176.600 -0.123 0.000 1.318 444 E CA -0.243 56.103 56.400 -0.091 0.000 1.571 444 E CB 0.167 29.801 29.700 -0.110 0.000 1.525 444 E HN 0.478 nan 8.360 nan 0.000 0.449 445 H N -0.059 118.980 119.070 -0.051 0.000 2.421 445 H HA -0.084 4.473 4.556 0.002 0.000 0.298 445 H C 2.148 177.453 175.328 -0.039 0.000 1.087 445 H CA 1.216 57.236 56.048 -0.047 0.000 1.330 445 H CB 0.263 30.005 29.762 -0.034 0.000 1.388 445 H HN 0.068 nan 8.280 nan 0.000 0.526 446 R N 0.759 121.309 120.500 0.084 0.000 2.066 446 R HA -0.112 4.230 4.340 0.003 0.000 0.232 446 R C 2.130 178.440 176.300 0.016 0.000 1.131 446 R CA 1.587 57.713 56.100 0.043 0.000 0.955 446 R CB 0.037 30.357 30.300 0.032 0.000 0.851 446 R HN 0.461 nan 8.270 nan 0.000 0.432 447 Q N -0.742 119.054 119.800 -0.006 0.000 2.046 447 Q HA -0.067 4.275 4.340 0.003 0.000 0.200 447 Q C 2.190 178.165 176.000 -0.041 0.000 0.975 447 Q CA 1.400 57.194 55.803 -0.016 0.000 0.836 447 Q CB -0.241 28.480 28.738 -0.029 0.000 0.896 447 Q HN 0.397 nan 8.270 nan 0.000 0.428 448 A N 1.916 124.679 122.820 -0.094 0.000 1.917 448 A HA -0.263 4.058 4.320 0.003 0.000 0.219 448 A C 1.586 179.146 177.584 -0.041 0.000 1.182 448 A CA 2.061 54.026 52.037 -0.119 0.000 0.633 448 A CB -0.573 18.321 19.000 -0.176 0.000 0.819 448 A HN 0.253 nan 8.150 nan 0.000 0.448 449 D N -0.429 119.968 120.400 -0.005 0.000 2.117 449 D HA -0.104 4.538 4.640 0.003 0.000 0.197 449 D C 1.978 178.287 176.300 0.016 0.000 0.987 449 D CA 1.444 55.453 54.000 0.016 0.000 0.829 449 D CB -0.379 40.439 40.800 0.030 0.000 0.961 449 D HN 0.661 nan 8.370 nan 0.000 0.460 450 E N -0.178 120.032 120.200 0.016 0.000 2.077 450 E HA -0.139 4.212 4.350 0.003 0.000 0.193 450 E C 1.985 178.604 176.600 0.032 0.000 0.989 450 E CA 0.321 56.735 56.400 0.024 0.000 0.800 450 E CB -0.070 29.646 29.700 0.026 0.000 0.746 450 E HN 0.116 nan 8.360 nan 0.000 0.452 451 L N 1.497 122.742 121.223 0.038 0.000 2.141 451 L HA -0.151 4.190 4.340 0.003 0.000 0.209 451 L C 2.020 178.918 176.870 0.047 0.000 1.094 451 L CA 1.807 56.684 54.840 0.062 0.000 0.763 451 L CB -0.227 41.891 42.059 0.098 0.000 0.908 451 L HN 0.019 nan 8.230 nan 0.000 0.437 452 E N -0.882 119.336 120.200 0.029 0.000 2.152 452 E HA -0.130 4.221 4.350 0.003 0.000 0.192 452 E C 2.142 178.756 176.600 0.024 0.000 0.983 452 E CA 0.905 57.319 56.400 0.025 0.000 0.818 452 E CB -0.094 29.616 29.700 0.016 0.000 0.758 452 E HN 0.623 nan 8.360 nan 0.000 0.467 453 A N 0.570 123.404 122.820 0.024 0.000 1.969 453 A HA -0.114 4.207 4.320 0.003 0.000 0.218 453 A C 2.060 179.658 177.584 0.023 0.000 1.169 453 A CA 0.842 52.891 52.037 0.021 0.000 0.635 453 A CB -0.402 18.610 19.000 0.020 0.000 0.810 453 A HN 0.264 nan 8.150 nan 0.000 0.445 454 I N -0.907 119.680 120.570 0.028 0.000 2.439 454 I HA -0.206 3.966 4.170 0.003 0.000 0.251 454 I C 2.429 178.562 176.117 0.027 0.000 1.139 454 I CA 0.919 62.236 61.300 0.029 0.000 1.438 454 I CB -0.205 37.817 38.000 0.036 0.000 1.085 454 I HN 0.276 nan 8.210 nan 0.000 0.427 455 M N 0.072 119.690 119.600 0.031 0.000 2.357 455 M HA 0.012 4.494 4.480 0.003 0.000 0.266 455 M C 0.994 177.309 176.300 0.024 0.000 1.095 455 M CA 0.656 55.974 55.300 0.030 0.000 1.156 455 M CB -0.686 31.937 32.600 0.038 0.000 1.365 455 M HN 0.333 nan 8.290 nan 0.000 0.447 456 Q N 0.000 119.813 119.800 0.022 0.000 0.000 456 Q HA 0.000 4.342 4.340 0.003 0.000 0.000 456 Q CA 0.000 55.814 55.803 0.018 0.000 0.000 456 Q CB 0.000 28.747 28.738 0.015 0.000 0.000 456 Q HN 0.000 nan 8.270 nan 0.000 0.000