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 3euk_1_E DATA FIRST_RESID 343 DATA SEQUENCE LPMALEYESL TDVQTQIVTA IQAELAHFRN TAQPINLGAV LQEQLARYPQ DATA SEQUENCE SRHFDVARII VDQAVKLGMA SQDHQAVYPV WQPIDDFSAA VQAHLIDQYD DATA SEQUENCE K 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 343 L HA 0.000 nan 4.340 nan 0.000 0.249 343 L C 0.000 176.866 176.870 -0.007 0.000 1.165 343 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 343 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 344 P HA 0.704 nan 4.420 nan 0.000 0.283 344 P C -1.338 175.954 177.300 -0.013 0.000 1.271 344 P CA -0.637 62.457 63.100 -0.010 0.000 0.841 344 P CB 2.012 33.705 31.700 -0.011 0.000 1.122 345 M N 0.357 119.948 119.600 -0.015 0.000 2.362 345 M HA 0.460 4.940 4.480 0.000 0.000 0.242 345 M C -1.115 175.173 176.300 -0.020 0.000 0.995 345 M CA -0.195 55.093 55.300 -0.019 0.000 0.904 345 M CB 1.977 34.568 32.600 -0.016 0.000 2.202 345 M HN 0.724 nan 8.290 nan 0.000 0.464 346 A N 3.529 126.332 122.820 -0.030 0.000 3.978 346 A HA 1.064 5.384 4.320 0.000 0.000 0.159 346 A C -1.438 176.114 177.584 -0.052 0.000 0.922 346 A CA -0.616 51.402 52.037 -0.031 0.000 0.937 346 A CB 1.443 20.424 19.000 -0.031 0.000 1.509 346 A HN 0.737 nan 8.150 nan 0.000 0.739 347 L N -0.326 120.853 121.223 -0.074 0.000 3.586 347 L HA 0.291 4.631 4.340 0.000 0.000 0.267 347 L C -1.310 175.451 176.870 -0.182 0.000 0.980 347 L CA -0.012 54.739 54.840 -0.149 0.000 1.199 347 L CB 1.716 43.708 42.059 -0.112 0.000 1.946 347 L HN 0.898 nan 8.230 nan 0.000 0.595 348 E N 3.066 123.100 120.200 -0.276 0.000 2.224 348 E HA 0.483 4.833 4.350 0.000 0.000 0.265 348 E C -1.838 174.571 176.600 -0.319 0.000 0.878 348 E CA -0.539 55.739 56.400 -0.203 0.000 0.759 348 E CB 1.541 31.183 29.700 -0.096 0.000 1.164 348 E HN 0.424 nan 8.360 nan 0.000 0.414 349 Y N 2.043 122.343 120.300 -0.000 0.000 2.342 349 Y HA 0.305 4.855 4.550 0.000 0.000 0.334 349 Y C 0.214 176.114 175.900 -0.000 0.000 1.067 349 Y CA -0.576 57.523 58.100 -0.000 0.000 1.128 349 Y CB 1.612 40.072 38.460 -0.000 0.000 1.200 349 Y HN 0.407 nan 8.280 nan 0.000 0.464 350 E N 1.234 121.525 120.200 0.153 0.000 2.183 350 E HA 0.366 4.716 4.350 0.000 0.000 0.271 350 E C -1.026 175.622 176.600 0.081 0.000 0.919 350 E CA -0.787 55.665 56.400 0.086 0.000 0.781 350 E CB 2.143 31.871 29.700 0.047 0.000 1.140 350 E HN 0.403 nan 8.360 nan 0.000 0.402 351 S N 2.217 117.950 115.700 0.054 0.000 2.541 351 S HA 0.415 4.885 4.470 0.000 0.000 0.283 351 S C -0.812 173.805 174.600 0.027 0.000 1.196 351 S CA -0.620 57.602 58.200 0.037 0.000 1.062 351 S CB 0.382 63.598 63.200 0.027 0.000 1.009 351 S HN 0.322 nan 8.310 nan 0.000 0.502 352 L N 4.007 125.242 121.223 0.021 0.000 2.294 352 L HA 0.410 4.750 4.340 0.000 0.000 0.283 352 L C 0.141 177.017 176.870 0.010 0.000 1.015 352 L CA 0.013 54.862 54.840 0.015 0.000 0.831 352 L CB 1.783 43.850 42.059 0.014 0.000 1.217 352 L HN 0.624 nan 8.230 nan 0.000 0.420 353 T N 2.544 117.104 114.554 0.010 0.000 2.781 353 T HA 0.339 4.689 4.350 0.000 0.000 0.305 353 T C -0.845 173.860 174.700 0.008 0.000 1.001 353 T CA -0.557 61.548 62.100 0.008 0.000 0.950 353 T CB -0.092 68.782 68.868 0.010 0.000 0.955 353 T HN 0.413 nan 8.240 nan 0.000 0.471 354 D N 5.118 125.521 120.400 0.005 0.000 2.462 354 D HA 0.191 4.831 4.640 0.000 0.000 0.249 354 D C 1.229 177.532 176.300 0.005 0.000 1.117 354 D CA -0.364 53.637 54.000 0.003 0.000 0.900 354 D CB 1.710 42.508 40.800 -0.004 0.000 1.039 354 D HN 0.365 nan 8.370 nan 0.000 0.516 355 V N 2.214 122.135 119.914 0.012 0.000 3.504 355 V HA -0.196 3.924 4.120 0.000 0.000 0.273 355 V C 2.133 178.238 176.094 0.019 0.000 1.228 355 V CA 1.122 63.433 62.300 0.019 0.000 1.189 355 V CB -0.914 30.926 31.823 0.028 0.000 0.881 355 V HN 0.453 nan 8.190 nan 0.000 0.529 356 Q N -0.124 119.680 119.800 0.006 0.000 2.364 356 Q HA -0.161 4.179 4.340 0.000 0.000 0.209 356 Q C 2.198 178.194 176.000 -0.006 0.000 0.977 356 Q CA 1.701 57.499 55.803 -0.007 0.000 0.885 356 Q CB -0.242 28.481 28.738 -0.025 0.000 0.941 356 Q HN 0.707 nan 8.270 nan 0.000 0.464 357 T N 0.575 115.130 114.554 0.001 0.000 2.857 357 T HA -0.186 4.164 4.350 0.000 0.000 0.266 357 T C 1.721 176.429 174.700 0.013 0.000 1.048 357 T CA 1.181 63.282 62.100 0.002 0.000 1.139 357 T CB -0.061 68.809 68.868 0.003 0.000 0.874 357 T HN 0.373 nan 8.240 nan 0.000 0.455 358 Q N 0.846 120.661 119.800 0.024 0.000 2.046 358 Q HA -0.073 4.267 4.340 0.000 0.000 0.200 358 Q C 2.282 178.313 176.000 0.053 0.000 0.975 358 Q CA 1.319 57.144 55.803 0.037 0.000 0.836 358 Q CB -0.377 28.387 28.738 0.043 0.000 0.896 358 Q HN 0.546 nan 8.270 nan 0.000 0.428 359 I N 0.558 121.164 120.570 0.061 0.000 2.248 359 I HA -0.289 3.881 4.170 0.000 0.000 0.248 359 I C 2.296 178.429 176.117 0.027 0.000 1.107 359 I CA 0.902 62.245 61.300 0.072 0.000 1.373 359 I CB -0.438 37.570 38.000 0.014 0.000 1.055 359 I HN 0.097 nan 8.210 nan 0.000 0.418 360 V N 0.544 120.460 119.914 0.005 0.000 2.270 360 V HA -0.257 3.863 4.120 0.000 0.000 0.245 360 V C 2.564 178.667 176.094 0.015 0.000 1.043 360 V CA 2.570 64.867 62.300 -0.005 0.000 1.014 360 V CB -0.937 30.878 31.823 -0.013 0.000 0.645 360 V HN 0.451 nan 8.190 nan 0.000 0.447 361 T N 0.478 115.046 114.554 0.023 0.000 2.746 361 T HA -0.172 4.178 4.350 0.000 0.000 0.267 361 T C 2.019 176.745 174.700 0.043 0.000 1.039 361 T CA 1.695 63.813 62.100 0.030 0.000 1.142 361 T CB -0.436 68.449 68.868 0.027 0.000 0.866 361 T HN 0.560 nan 8.240 nan 0.000 0.444 362 A N 0.777 123.630 122.820 0.055 0.000 1.969 362 A HA 0.059 4.379 4.320 0.000 0.000 0.218 362 A C 2.250 179.881 177.584 0.078 0.000 1.169 362 A CA 1.001 53.080 52.037 0.069 0.000 0.635 362 A CB -0.630 18.426 19.000 0.092 0.000 0.810 362 A HN 0.533 nan 8.150 nan 0.000 0.445 363 I N -0.804 119.806 120.570 0.067 0.000 2.500 363 I HA -0.228 3.942 4.170 0.000 0.000 0.252 363 I C 2.694 178.841 176.117 0.050 0.000 1.142 363 I CA 0.814 62.146 61.300 0.054 0.000 1.451 363 I CB -0.333 37.671 38.000 0.008 0.000 1.093 363 I HN 0.455 nan 8.210 nan 0.000 0.430 364 Q N 0.824 120.650 119.800 0.044 0.000 2.002 364 Q HA -0.222 4.118 4.340 0.000 0.000 0.204 364 Q C 2.508 178.557 176.000 0.083 0.000 0.988 364 Q CA 2.046 57.879 55.803 0.049 0.000 0.843 364 Q CB -0.318 28.444 28.738 0.040 0.000 0.908 364 Q HN 0.551 nan 8.270 nan 0.000 0.420 365 A N 1.023 123.894 122.820 0.084 0.000 1.933 365 A HA -0.217 4.103 4.320 0.000 0.000 0.218 365 A C 2.001 179.680 177.584 0.159 0.000 1.175 365 A CA 1.315 53.417 52.037 0.108 0.000 0.628 365 A CB -0.474 18.573 19.000 0.077 0.000 0.814 365 A HN 0.259 nan 8.150 nan 0.000 0.444 366 E N -0.017 120.266 120.200 0.139 0.000 2.085 366 E HA -0.167 4.183 4.350 0.000 0.000 0.194 366 E C 1.955 178.767 176.600 0.353 0.000 0.994 366 E CA 1.274 57.786 56.400 0.185 0.000 0.801 366 E CB -0.206 29.580 29.700 0.143 0.000 0.743 366 E HN 0.690 nan 8.360 nan 0.000 0.453 367 L N -0.591 120.773 121.223 0.235 0.000 2.168 367 L HA 0.048 4.388 4.340 0.000 0.000 0.203 367 L C 2.571 179.642 176.870 0.334 0.000 1.078 367 L CA 0.673 55.626 54.840 0.188 0.000 0.780 367 L CB -0.476 41.562 42.059 -0.036 0.000 0.939 367 L HN 0.009 nan 8.230 nan 0.000 0.451 368 A N -0.045 122.918 122.820 0.238 0.000 1.986 368 A HA -0.337 3.983 4.320 0.000 0.000 0.220 368 A C 2.053 179.792 177.584 0.258 0.000 1.171 368 A CA 2.144 54.306 52.037 0.209 0.000 0.640 368 A CB -0.961 18.125 19.000 0.144 0.000 0.811 368 A HN 0.538 nan 8.150 nan 0.000 0.451 369 H N -1.365 117.838 119.070 0.221 0.000 2.426 369 H HA -0.178 4.379 4.556 0.000 0.000 0.298 369 H C 1.389 176.784 175.328 0.112 0.000 1.107 369 H CA 2.170 58.299 56.048 0.136 0.000 1.298 369 H CB -0.334 29.492 29.762 0.106 0.000 1.377 369 H HN 0.501 nan 8.280 nan 0.000 0.519 370 F N -0.214 119.758 119.950 0.037 0.000 2.325 370 F HA 0.041 4.568 4.527 -0.000 0.000 0.299 370 F C 2.723 178.522 175.800 -0.003 0.000 1.090 370 F CA 0.716 58.723 58.000 0.012 0.000 1.392 370 F CB -0.354 38.716 39.000 0.116 0.000 1.053 370 F HN 0.070 nan 8.300 nan 0.000 0.521 371 R N 0.846 121.469 120.500 0.205 0.000 2.088 371 R HA -0.179 4.161 4.340 0.000 0.000 0.232 371 R C 2.105 178.266 176.300 -0.232 0.000 1.136 371 R CA 1.778 57.850 56.100 -0.046 0.000 0.926 371 R CB -0.739 29.586 30.300 0.042 0.000 0.837 371 R HN 0.273 nan 8.270 nan 0.000 0.429 372 N N 0.064 118.676 118.700 -0.146 0.000 2.073 372 N HA -0.147 4.593 4.740 0.000 0.000 0.199 372 N C 0.416 175.811 175.510 -0.191 0.000 1.023 372 N CA 1.749 54.701 53.050 -0.163 0.000 0.880 372 N CB -0.722 37.677 38.487 -0.146 0.000 1.052 372 N HN 0.267 nan 8.380 nan 0.000 0.449 373 T N 0.445 114.873 114.554 -0.211 0.000 2.845 373 T HA 0.475 4.825 4.350 0.000 0.000 0.288 373 T C 1.185 175.806 174.700 -0.131 0.000 0.980 373 T CA -0.255 61.737 62.100 -0.180 0.000 1.071 373 T CB 1.859 70.592 68.868 -0.225 0.000 0.941 373 T HN 0.229 nan 8.240 nan 0.000 0.487 374 A N 2.510 125.272 122.820 -0.097 0.000 2.234 374 A HA -0.080 4.240 4.320 0.000 0.000 0.216 374 A C 1.139 178.748 177.584 0.041 0.000 1.167 374 A CA 0.804 52.818 52.037 -0.038 0.000 0.698 374 A CB -0.671 18.314 19.000 -0.026 0.000 0.779 374 A HN 0.863 nan 8.150 nan 0.000 0.475 375 Q N 0.901 120.708 119.800 0.013 0.000 2.257 375 Q HA 0.164 4.504 4.340 0.000 0.000 0.273 375 Q C -2.158 173.965 176.000 0.205 0.000 1.153 375 Q CA -1.632 54.203 55.803 0.054 0.000 0.922 375 Q CB -0.072 28.636 28.738 -0.049 0.000 1.242 375 Q HN 0.335 nan 8.270 nan 0.000 0.409 376 P HA -0.116 nan 4.420 nan 0.000 0.273 376 P C -0.466 177.046 177.300 0.353 0.000 1.248 376 P CA 0.415 63.667 63.100 0.253 0.000 0.817 376 P CB 0.514 32.298 31.700 0.141 0.000 0.995 377 I N 0.326 120.986 120.570 0.151 0.000 2.557 377 I HA 0.185 4.355 4.170 0.000 0.000 0.277 377 I C 0.360 176.448 176.117 -0.049 0.000 1.106 377 I CA -0.501 60.769 61.300 -0.050 0.000 1.180 377 I CB 0.149 37.970 38.000 -0.299 0.000 1.392 377 I HN 0.207 nan 8.210 nan 0.000 0.506 378 N N 5.113 123.842 118.700 0.048 0.000 2.421 378 N HA 0.080 4.820 4.740 0.000 0.000 0.260 378 N C 0.754 176.266 175.510 0.003 0.000 1.173 378 N CA -0.102 52.968 53.050 0.033 0.000 0.960 378 N CB 0.983 39.514 38.487 0.072 0.000 1.273 378 N HN 0.474 nan 8.380 nan 0.000 0.497 379 L N 2.909 124.112 121.223 -0.033 0.000 2.549 379 L HA 0.006 4.346 4.340 0.000 0.000 0.230 379 L C 2.232 179.107 176.870 0.008 0.000 1.162 379 L CA 0.965 55.784 54.840 -0.035 0.000 0.834 379 L CB -0.356 41.675 42.059 -0.046 0.000 0.947 379 L HN 0.611 nan 8.230 nan 0.000 0.452 380 G N -1.558 107.257 108.800 0.026 0.000 2.572 380 G HA2 0.027 3.987 3.960 0.000 0.000 0.216 380 G HA3 0.027 3.987 3.960 0.000 0.000 0.216 380 G C 1.512 176.443 174.900 0.052 0.000 1.133 380 G CA 0.754 45.881 45.100 0.045 0.000 0.791 380 G HN 0.469 nan 8.290 nan 0.000 0.538 381 A N -0.289 122.566 122.820 0.058 0.000 1.984 381 A HA 0.399 4.719 4.320 0.000 0.000 0.203 381 A C 2.338 179.973 177.584 0.084 0.000 1.292 381 A CA 0.864 52.947 52.037 0.078 0.000 0.782 381 A CB -0.104 18.956 19.000 0.101 0.000 0.924 381 A HN 0.107 nan 8.150 nan 0.000 0.475 382 V N 0.943 120.899 119.914 0.070 0.000 2.392 382 V HA -0.274 3.846 4.120 0.000 0.000 0.249 382 V C 2.490 178.605 176.094 0.034 0.000 1.059 382 V CA 2.094 64.426 62.300 0.053 0.000 1.051 382 V CB -0.918 30.858 31.823 -0.078 0.000 0.658 382 V HN 0.520 nan 8.190 nan 0.000 0.455 383 L N -0.712 120.521 121.223 0.017 0.000 2.049 383 L HA -0.133 4.207 4.340 0.000 0.000 0.203 383 L C 2.619 179.502 176.870 0.021 0.000 1.074 383 L CA 1.631 56.474 54.840 0.005 0.000 0.749 383 L CB -0.744 41.316 42.059 0.001 0.000 0.907 383 L HN 0.266 nan 8.230 nan 0.000 0.439 384 Q N 0.165 119.990 119.800 0.041 0.000 2.308 384 Q HA -0.282 4.058 4.340 0.000 0.000 0.209 384 Q C 1.954 177.992 176.000 0.064 0.000 0.985 384 Q CA 1.828 57.663 55.803 0.055 0.000 0.881 384 Q CB 0.151 28.926 28.738 0.061 0.000 0.917 384 Q HN 0.512 nan 8.270 nan 0.000 0.443 385 E N -1.074 119.167 120.200 0.068 0.000 2.132 385 E HA -0.108 4.242 4.350 0.000 0.000 0.193 385 E C 1.931 178.585 176.600 0.089 0.000 0.951 385 E CA 0.080 56.527 56.400 0.079 0.000 0.843 385 E CB 0.200 29.954 29.700 0.089 0.000 0.807 385 E HN 0.295 nan 8.360 nan 0.000 0.467 386 Q N 0.646 120.500 119.800 0.090 0.000 2.181 386 Q HA -0.142 4.198 4.340 0.000 0.000 0.205 386 Q C 2.365 178.458 176.000 0.154 0.000 0.980 386 Q CA 0.930 56.809 55.803 0.127 0.000 0.862 386 Q CB -0.111 28.681 28.738 0.090 0.000 0.905 386 Q HN 0.421 nan 8.270 nan 0.000 0.429 387 L N -0.069 121.193 121.223 0.065 0.000 2.131 387 L HA -0.137 4.203 4.340 0.000 0.000 0.210 387 L C 2.322 179.306 176.870 0.191 0.000 1.092 387 L CA 0.902 55.767 54.840 0.042 0.000 0.759 387 L CB -0.667 41.340 42.059 -0.088 0.000 0.903 387 L HN 0.095 nan 8.230 nan 0.000 0.435 388 A N -0.033 122.875 122.820 0.146 0.000 2.131 388 A HA -0.184 4.136 4.320 0.000 0.000 0.220 388 A C 2.340 179.987 177.584 0.106 0.000 1.158 388 A CA 1.313 53.425 52.037 0.125 0.000 0.665 388 A CB -0.386 18.667 19.000 0.088 0.000 0.795 388 A HN 0.391 nan 8.150 nan 0.000 0.460 389 R N -1.758 118.818 120.500 0.127 0.000 2.048 389 R HA 0.101 4.441 4.340 0.000 0.000 0.221 389 R C -0.201 176.082 176.300 -0.028 0.000 1.174 389 R CA 0.527 56.627 56.100 -0.001 0.000 0.971 389 R CB -0.289 29.941 30.300 -0.117 0.000 0.863 389 R HN 0.527 nan 8.270 nan 0.000 0.439 390 Y N 1.727 122.064 120.300 0.061 0.000 2.309 390 Y HA 0.257 4.807 4.550 0.000 0.000 0.327 390 Y C -1.942 174.026 175.900 0.114 0.000 1.172 390 Y CA -3.365 54.777 58.100 0.071 0.000 1.280 390 Y CB -0.376 38.123 38.460 0.065 0.000 1.234 390 Y HN 0.014 nan 8.280 nan 0.000 0.512 391 P HA -0.042 nan 4.420 nan 0.000 0.269 391 P C 0.377 177.751 177.300 0.123 0.000 1.217 391 P CA -0.207 62.965 63.100 0.120 0.000 0.783 391 P CB 0.588 32.327 31.700 0.064 0.000 0.898 392 Q N 0.834 120.573 119.800 -0.101 0.000 2.591 392 Q HA -0.105 4.235 4.340 0.000 0.000 0.219 392 Q C 1.051 176.967 176.000 -0.141 0.000 0.981 392 Q CA 0.760 56.306 55.803 -0.429 0.000 0.945 392 Q CB -0.205 28.125 28.738 -0.679 0.000 0.985 392 Q HN 0.376 nan 8.270 nan 0.000 0.542 393 S N 0.396 116.086 115.700 -0.016 0.000 2.355 393 S HA -0.032 4.438 4.470 0.000 0.000 0.222 393 S C 0.996 175.634 174.600 0.063 0.000 1.031 393 S CA 0.900 59.107 58.200 0.012 0.000 0.993 393 S CB 0.081 63.295 63.200 0.024 0.000 0.859 393 S HN 0.435 nan 8.310 nan 0.000 0.453 394 R N 0.324 120.888 120.500 0.107 0.000 2.831 394 R HA 0.296 4.636 4.340 0.000 0.000 0.337 394 R C 0.532 176.919 176.300 0.146 0.000 1.200 394 R CA -0.150 56.012 56.100 0.103 0.000 1.088 394 R CB 0.006 30.346 30.300 0.067 0.000 1.397 394 R HN 0.296 nan 8.270 nan 0.000 0.581 395 H N 1.377 120.474 119.070 0.045 0.000 2.253 395 H HA -0.156 4.400 4.556 0.000 0.000 0.296 395 H C 1.550 176.947 175.328 0.115 0.000 1.074 395 H CA 2.081 58.160 56.048 0.051 0.000 1.263 395 H CB -0.224 29.556 29.762 0.030 0.000 1.363 395 H HN 0.259 nan 8.280 nan 0.000 0.489 396 F N 1.185 121.175 119.950 0.067 0.000 2.015 396 F HA -0.378 4.149 4.527 0.000 0.000 0.297 396 F C 2.194 177.967 175.800 -0.045 0.000 1.141 396 F CA 1.477 59.476 58.000 -0.001 0.000 1.192 396 F CB -0.090 38.915 39.000 0.008 0.000 0.957 396 F HN 0.222 nan 8.300 nan 0.000 0.491 397 D N 0.283 120.665 120.400 -0.030 0.000 2.200 397 D HA -0.231 4.409 4.640 0.000 0.000 0.192 397 D C 2.164 178.361 176.300 -0.171 0.000 1.008 397 D CA 1.723 55.601 54.000 -0.203 0.000 0.872 397 D CB -0.828 39.892 40.800 -0.133 0.000 0.923 397 D HN 0.206 nan 8.370 nan 0.000 0.447 398 V N 1.002 120.826 119.914 -0.150 0.000 2.343 398 V HA -0.255 3.865 4.120 0.000 0.000 0.247 398 V C 2.423 178.423 176.094 -0.157 0.000 1.051 398 V CA 1.735 63.895 62.300 -0.233 0.000 1.036 398 V CB -0.920 30.694 31.823 -0.348 0.000 0.654 398 V HN 0.255 nan 8.190 nan 0.000 0.451 399 A N 0.337 123.112 122.820 -0.076 0.000 1.837 399 A HA -0.294 4.026 4.320 0.000 0.000 0.216 399 A C 2.307 179.872 177.584 -0.031 0.000 1.210 399 A CA 2.375 54.405 52.037 -0.012 0.000 0.632 399 A CB -0.774 18.306 19.000 0.133 0.000 0.843 399 A HN 0.477 nan 8.150 nan 0.000 0.448 400 R N -0.581 119.890 120.500 -0.048 0.000 2.189 400 R HA -0.249 4.091 4.340 0.000 0.000 0.252 400 R C 2.028 178.272 176.300 -0.094 0.000 1.134 400 R CA 2.211 58.252 56.100 -0.098 0.000 0.954 400 R CB -0.860 29.293 30.300 -0.246 0.000 0.890 400 R HN 0.681 nan 8.270 nan 0.000 0.443 401 I N 0.293 120.794 120.570 -0.116 0.000 2.286 401 I HA -0.259 3.911 4.170 0.000 0.000 0.248 401 I C 2.229 178.296 176.117 -0.084 0.000 1.115 401 I CA 1.277 62.517 61.300 -0.100 0.000 1.392 401 I CB -0.322 37.611 38.000 -0.112 0.000 1.065 401 I HN 0.172 nan 8.210 nan 0.000 0.418 402 I N -0.104 120.413 120.570 -0.088 0.000 2.353 402 I HA -0.182 3.988 4.170 0.000 0.000 0.248 402 I C 2.454 178.523 176.117 -0.080 0.000 1.119 402 I CA 0.869 62.119 61.300 -0.083 0.000 1.417 402 I CB -0.307 37.643 38.000 -0.083 0.000 1.078 402 I HN 0.013 nan 8.210 nan 0.000 0.421 403 V N 0.895 120.771 119.914 -0.064 0.000 2.255 403 V HA -0.288 3.832 4.120 0.000 0.000 0.243 403 V C 2.276 178.333 176.094 -0.060 0.000 1.038 403 V CA 2.298 64.565 62.300 -0.056 0.000 1.008 403 V CB -0.633 31.175 31.823 -0.026 0.000 0.645 403 V HN 0.420 nan 8.190 nan 0.000 0.449 404 D N -0.562 119.803 120.400 -0.057 0.000 2.149 404 D HA -0.230 4.410 4.640 0.000 0.000 0.194 404 D C 2.214 178.481 176.300 -0.054 0.000 1.001 404 D CA 1.568 55.535 54.000 -0.055 0.000 0.849 404 D CB -0.026 40.738 40.800 -0.059 0.000 0.939 404 D HN 0.331 nan 8.370 nan 0.000 0.449 405 Q N -0.502 119.263 119.800 -0.058 0.000 2.137 405 Q HA 0.075 4.415 4.340 0.000 0.000 0.198 405 Q C 2.253 178.214 176.000 -0.065 0.000 0.960 405 Q CA 1.106 56.879 55.803 -0.051 0.000 0.847 405 Q CB -0.382 28.329 28.738 -0.045 0.000 0.915 405 Q HN 0.409 nan 8.270 nan 0.000 0.448 406 A N 0.296 123.062 122.820 -0.090 0.000 2.076 406 A HA -0.100 4.220 4.320 0.000 0.000 0.220 406 A C 2.257 179.771 177.584 -0.116 0.000 1.160 406 A CA 1.291 53.254 52.037 -0.123 0.000 0.653 406 A CB -0.262 18.654 19.000 -0.141 0.000 0.801 406 A HN 0.195 nan 8.150 nan 0.000 0.455 407 V N -0.410 119.449 119.914 -0.092 0.000 2.500 407 V HA -0.106 4.014 4.120 0.000 0.000 0.243 407 V C 1.936 177.984 176.094 -0.077 0.000 1.039 407 V CA 1.630 63.876 62.300 -0.090 0.000 1.053 407 V CB -0.477 31.302 31.823 -0.073 0.000 0.695 407 V HN 0.484 nan 8.190 nan 0.000 0.463 408 K N 0.203 120.570 120.400 -0.055 0.000 2.589 408 K HA -0.085 4.235 4.320 0.000 0.000 0.195 408 K C 1.239 177.823 176.600 -0.027 0.000 1.040 408 K CA 0.778 57.044 56.287 -0.035 0.000 0.950 408 K CB -0.069 32.417 32.500 -0.022 0.000 0.781 408 K HN 0.267 nan 8.250 nan 0.000 0.486 409 L N -1.533 119.658 121.223 -0.052 0.000 2.609 409 L HA 0.240 4.580 4.340 0.000 0.000 0.230 409 L C 0.960 177.725 176.870 -0.175 0.000 1.087 409 L CA 0.307 55.124 54.840 -0.038 0.000 0.874 409 L CB 0.948 43.005 42.059 -0.003 0.000 1.114 409 L HN 0.200 nan 8.230 nan 0.000 0.488 410 G N -0.681 107.983 108.800 -0.227 0.000 2.393 410 G HA2 0.540 4.500 3.960 0.000 0.000 0.264 410 G HA3 0.540 4.500 3.960 0.000 0.000 0.264 410 G C -1.591 173.182 174.900 -0.212 0.000 1.221 410 G CA -0.126 44.779 45.100 -0.324 0.000 0.912 410 G HN -0.060 nan 8.290 nan 0.000 0.483 411 M N -1.457 118.014 119.600 -0.216 0.000 2.373 411 M HA 0.740 5.220 4.480 0.000 0.000 0.290 411 M C -0.206 176.013 176.300 -0.135 0.000 1.143 411 M CA -0.822 54.397 55.300 -0.135 0.000 0.949 411 M CB 1.710 34.268 32.600 -0.070 0.000 1.756 411 M HN 1.723 nan 8.290 nan 0.000 0.494 412 A N 1.856 124.611 122.820 -0.109 0.000 2.586 412 A HA 0.364 4.684 4.320 0.000 0.000 0.231 412 A C 1.050 178.554 177.584 -0.133 0.000 1.055 412 A CA 0.564 52.551 52.037 -0.083 0.000 0.756 412 A CB -0.006 18.973 19.000 -0.035 0.000 0.988 412 A HN 1.189 nan 8.150 nan 0.000 0.509 413 S N 0.686 116.316 115.700 -0.117 0.000 2.398 413 S HA -0.056 4.414 4.470 0.000 0.000 0.220 413 S C 1.300 175.781 174.600 -0.199 0.000 1.046 413 S CA 0.930 59.020 58.200 -0.183 0.000 0.953 413 S CB -0.437 62.702 63.200 -0.101 0.000 0.856 413 S HN 0.791 nan 8.310 nan 0.000 0.506 414 Q N 1.296 121.049 119.800 -0.078 0.000 2.945 414 Q HA 0.129 4.469 4.340 0.000 0.000 0.323 414 Q C -0.008 176.048 176.000 0.093 0.000 1.188 414 Q CA -0.053 55.726 55.803 -0.041 0.000 0.929 414 Q CB -0.213 28.475 28.738 -0.083 0.000 1.531 414 Q HN 0.473 nan 8.270 nan 0.000 0.444 415 D N -1.118 119.308 120.400 0.043 0.000 2.441 415 D HA 0.012 4.652 4.640 0.000 0.000 0.210 415 D C 0.161 176.638 176.300 0.295 0.000 1.102 415 D CA 0.341 54.441 54.000 0.167 0.000 0.840 415 D CB 0.474 41.312 40.800 0.063 0.000 0.990 415 D HN 0.583 nan 8.370 nan 0.000 0.505 416 H N -0.603 118.494 119.070 0.043 0.000 2.674 416 H HA 0.245 4.801 4.556 0.000 0.000 0.274 416 H C 0.632 175.975 175.328 0.025 0.000 1.121 416 H CA -0.127 55.936 56.048 0.024 0.000 1.132 416 H CB 1.052 30.822 29.762 0.013 0.000 1.606 416 H HN -0.113 nan 8.280 nan 0.000 0.558 417 Q N 0.740 120.621 119.800 0.134 0.000 2.198 417 Q HA 0.249 4.589 4.340 0.000 0.000 0.209 417 Q C 0.543 176.583 176.000 0.067 0.000 0.848 417 Q CA -0.062 55.785 55.803 0.072 0.000 0.974 417 Q CB 0.950 29.703 28.738 0.025 0.000 1.115 417 Q HN 0.452 nan 8.270 nan 0.000 0.494 418 A N 0.569 123.445 122.820 0.094 0.000 1.938 418 A HA -0.134 4.186 4.320 0.000 0.000 0.256 418 A C -0.264 177.369 177.584 0.082 0.000 1.315 418 A CA 0.483 52.571 52.037 0.085 0.000 0.744 418 A CB -1.493 17.541 19.000 0.057 0.000 1.186 418 A HN 0.106 nan 8.150 nan 0.000 0.294 419 V N 3.080 123.062 119.914 0.113 0.000 2.612 419 V HA 0.361 4.481 4.120 0.000 0.000 0.301 419 V C -0.067 176.128 176.094 0.168 0.000 1.059 419 V CA -0.593 61.762 62.300 0.093 0.000 0.886 419 V CB 1.815 33.631 31.823 -0.011 0.000 1.007 419 V HN 0.945 nan 8.190 nan 0.000 0.426 420 Y N 8.679 129.001 120.300 0.036 0.000 2.804 420 Y HA 0.184 4.734 4.550 -0.000 0.000 0.338 420 Y C -1.803 174.132 175.900 0.058 0.000 1.252 420 Y CA -1.718 56.401 58.100 0.031 0.000 1.576 420 Y CB 0.465 38.924 38.460 -0.003 0.000 1.223 420 Y HN 0.467 nan 8.280 nan 0.000 0.536 421 P HA 0.084 nan 4.420 nan 0.000 0.276 421 P C -0.792 176.021 177.300 -0.812 0.000 1.235 421 P CA -0.091 62.868 63.100 -0.235 0.000 0.772 421 P CB 1.054 32.659 31.700 -0.157 0.000 0.871 422 V N 0.916 120.539 119.914 -0.486 0.000 2.775 422 V HA 0.186 4.306 4.120 0.000 0.000 0.299 422 V C 0.351 176.303 176.094 -0.236 0.000 1.062 422 V CA -0.981 61.086 62.300 -0.389 0.000 1.063 422 V CB 0.104 31.854 31.823 -0.121 0.000 0.994 422 V HN 0.518 nan 8.190 nan 0.000 0.483 423 W N 2.202 123.426 121.300 -0.126 0.000 2.160 423 W HA 0.326 4.986 4.660 0.000 0.000 0.464 423 W C 0.815 177.319 176.519 -0.025 0.000 0.914 423 W CA -0.127 57.186 57.345 -0.052 0.000 1.742 423 W CB 0.160 29.621 29.460 0.001 0.000 1.780 423 W HN 0.676 nan 8.180 nan 0.000 0.307 424 Q N 5.678 125.622 119.800 0.240 0.000 2.263 424 Q HA 0.062 4.402 4.340 0.000 0.000 0.270 424 Q C -1.892 174.218 176.000 0.183 0.000 1.104 424 Q CA -1.354 54.544 55.803 0.158 0.000 0.909 424 Q CB 0.554 29.349 28.738 0.096 0.000 1.214 424 Q HN 0.126 nan 8.270 nan 0.000 0.400 425 P HA 0.161 nan 4.420 nan 0.000 0.274 425 P C -0.627 176.718 177.300 0.076 0.000 1.246 425 P CA -0.144 63.008 63.100 0.086 0.000 0.795 425 P CB 1.300 33.035 31.700 0.057 0.000 1.006 426 I N -1.719 118.890 120.570 0.065 0.000 3.722 426 I HA 0.347 4.517 4.170 0.000 0.000 0.285 426 I C 0.681 176.851 176.117 0.087 0.000 1.140 426 I CA -0.460 60.882 61.300 0.071 0.000 1.178 426 I CB 0.100 38.139 38.000 0.065 0.000 1.359 426 I HN 0.520 nan 8.210 nan 0.000 0.456 427 D N 0.793 121.262 120.400 0.114 0.000 4.837 427 D HA -0.237 4.403 4.640 0.000 0.000 0.312 427 D C -0.188 176.203 176.300 0.152 0.000 2.492 427 D CA 1.287 55.384 54.000 0.162 0.000 1.081 427 D CB 0.113 41.027 40.800 0.189 0.000 1.164 427 D HN 0.752 nan 8.370 nan 0.000 1.327 428 D N -1.228 119.304 120.400 0.220 0.000 2.392 428 D HA 0.056 4.696 4.640 0.000 0.000 0.206 428 D C 1.428 177.786 176.300 0.097 0.000 1.046 428 D CA 0.177 54.266 54.000 0.149 0.000 0.865 428 D CB 0.245 41.146 40.800 0.169 0.000 0.969 428 D HN 0.122 nan 8.370 nan 0.000 0.509 429 F N 0.451 120.400 119.950 -0.000 0.000 2.383 429 F HA 0.134 4.661 4.527 -0.000 0.000 0.241 429 F C 2.466 178.247 175.800 -0.031 0.000 1.184 429 F CA 0.288 58.278 58.000 -0.018 0.000 0.992 429 F CB -0.413 38.573 39.000 -0.025 0.000 1.036 429 F HN -0.242 nan 8.300 nan 0.000 0.605 430 S N -0.920 114.905 115.700 0.208 0.000 3.066 430 S HA 0.423 4.893 4.470 0.000 0.000 0.235 430 S C 0.429 175.016 174.600 -0.022 0.000 0.995 430 S CA 0.099 58.327 58.200 0.046 0.000 0.835 430 S CB -0.639 62.574 63.200 0.021 0.000 0.814 430 S HN 0.429 nan 8.310 nan 0.000 0.594 431 A N 1.844 124.649 122.820 -0.024 0.000 2.617 431 A HA 0.393 4.713 4.320 0.000 0.000 0.232 431 A C 0.339 177.888 177.584 -0.058 0.000 1.027 431 A CA 1.002 52.999 52.037 -0.067 0.000 0.806 431 A CB -0.533 18.460 19.000 -0.011 0.000 0.908 431 A HN 0.848 nan 8.150 nan 0.000 0.484 432 A N 1.282 124.039 122.820 -0.105 0.000 2.533 432 A HA 0.824 5.144 4.320 0.000 0.000 0.293 432 A C -0.827 176.858 177.584 0.169 0.000 1.228 432 A CA -0.052 51.984 52.037 -0.001 0.000 0.689 432 A CB 1.085 20.034 19.000 -0.086 0.000 1.303 432 A HN 1.792 nan 8.150 nan 0.000 0.444 433 V N 0.132 120.278 119.914 0.388 0.000 2.971 433 V HA 0.593 4.713 4.120 0.000 0.000 0.309 433 V C -0.798 175.510 176.094 0.358 0.000 1.130 433 V CA -0.467 62.088 62.300 0.425 0.000 0.964 433 V CB 1.864 33.793 31.823 0.176 0.000 1.029 433 V HN 0.918 nan 8.190 nan 0.000 0.427 434 Q N 2.370 122.179 119.800 0.015 0.000 2.339 434 Q HA 0.788 5.128 4.340 0.000 0.000 0.268 434 Q C -0.966 174.865 176.000 -0.281 0.000 1.027 434 Q CA -0.364 55.170 55.803 -0.448 0.000 0.759 434 Q CB 1.763 29.727 28.738 -1.290 0.000 1.244 434 Q HN 1.185 nan 8.270 nan 0.000 0.464 435 A N 3.596 126.299 122.820 -0.195 0.000 2.596 435 A HA 0.300 4.620 4.320 0.000 0.000 0.305 435 A C -1.737 175.826 177.584 -0.034 0.000 1.032 435 A CA -0.755 51.176 52.037 -0.177 0.000 0.776 435 A CB 0.437 19.361 19.000 -0.127 0.000 1.253 435 A HN 0.929 nan 8.150 nan 0.000 0.402 436 H N 0.824 119.821 119.070 -0.121 0.000 2.597 436 H HA 0.463 5.019 4.556 -0.000 0.000 0.370 436 H C 0.168 175.448 175.328 -0.080 0.000 1.281 436 H CA -0.630 55.359 56.048 -0.098 0.000 1.422 436 H CB 0.367 30.073 29.762 -0.094 0.000 1.524 436 H HN 0.552 nan 8.280 nan 0.000 0.607 437 L N 1.049 122.318 121.223 0.077 0.000 2.492 437 L HA -0.007 4.333 4.340 0.000 0.000 0.280 437 L C 0.183 177.051 176.870 -0.004 0.000 1.240 437 L CA 0.801 55.655 54.840 0.024 0.000 0.831 437 L CB -0.181 41.892 42.059 0.023 0.000 1.100 437 L HN 0.377 nan 8.230 nan 0.000 0.505 438 I N 1.180 121.729 120.570 -0.035 0.000 2.330 438 I HA 0.251 4.421 4.170 0.000 0.000 0.289 438 I C -0.210 175.856 176.117 -0.084 0.000 1.001 438 I CA -0.378 60.865 61.300 -0.094 0.000 1.193 438 I CB 1.052 38.961 38.000 -0.152 0.000 1.345 438 I HN 0.671 nan 8.210 nan 0.000 0.461 439 D N 3.988 124.333 120.400 -0.091 0.000 2.583 439 D HA 0.104 4.744 4.640 0.000 0.000 0.256 439 D C -0.011 176.261 176.300 -0.047 0.000 1.215 439 D CA -0.242 53.742 54.000 -0.027 0.000 1.140 439 D CB -0.045 40.746 40.800 -0.015 0.000 1.111 439 D HN 0.525 nan 8.370 nan 0.000 0.437 440 Q N -0.106 119.713 119.800 0.031 0.000 2.542 440 Q HA -0.140 4.200 4.340 0.000 0.000 0.381 440 Q C -0.838 175.181 176.000 0.031 0.000 1.243 440 Q CA 0.648 56.518 55.803 0.113 0.000 1.098 440 Q CB -0.126 28.639 28.738 0.046 0.000 1.200 440 Q HN 0.326 nan 8.270 nan 0.000 0.444 441 Y N -0.098 120.203 120.300 0.002 0.000 2.565 441 Y HA 0.316 4.866 4.550 -0.000 0.000 0.325 441 Y C -0.287 175.617 175.900 0.006 0.000 1.221 441 Y CA -1.314 56.789 58.100 0.005 0.000 1.316 441 Y CB 1.198 39.663 38.460 0.008 0.000 1.404 441 Y HN 0.755 nan 8.280 nan 0.000 0.527 442 D N 1.118 121.606 120.400 0.146 0.000 2.438 442 D HA 0.338 4.978 4.640 0.000 0.000 0.257 442 D C -1.261 175.092 176.300 0.088 0.000 1.148 442 D CA -0.202 53.846 54.000 0.080 0.000 0.902 442 D CB -0.179 40.638 40.800 0.028 0.000 1.062 442 D HN 0.492 nan 8.370 nan 0.000 0.518 443 K N 0.000 120.448 120.400 0.080 0.000 2.780 443 K HA 0.000 4.320 4.320 0.000 0.000 0.191 443 K CA 0.000 56.322 56.287 0.058 0.000 0.838 443 K CB 0.000 32.527 32.500 0.044 0.000 1.064 443 K HN 0.000 nan 8.250 nan 0.000 0.543