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 1dgr_1_M DATA FIRST_RESID 332 DATA SEQUENCE QLRRYAATLS EGDIIVIPSS FPVALKAASD LNMVGIGVNA ENNERNFLAG DATA SEQUENCE HKENVIRQIP RQVSDLTFPG SGEEVEELLE NQKESYFVDG QP 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 332 Q HA 0.000 nan 4.340 nan 0.000 0.214 332 Q C 0.000 175.968 176.000 -0.053 0.000 1.003 332 Q CA 0.000 55.784 55.803 -0.032 0.000 1.022 332 Q CB 0.000 28.724 28.738 -0.024 0.000 1.108 333 L N 3.135 124.318 121.223 -0.067 0.000 2.371 333 L HA 0.673 5.013 4.340 0.000 0.000 0.272 333 L C -0.805 175.991 176.870 -0.123 0.000 1.124 333 L CA 0.548 55.330 54.840 -0.096 0.000 0.816 333 L CB 1.061 43.070 42.059 -0.082 0.000 1.129 333 L HN 0.713 nan 8.230 nan 0.000 0.448 334 R N 3.574 123.966 120.500 -0.180 0.000 2.626 334 R HA 0.497 4.837 4.340 0.000 0.000 0.274 334 R C -1.560 174.494 176.300 -0.409 0.000 1.031 334 R CA -0.650 55.272 56.100 -0.296 0.000 0.898 334 R CB 1.042 31.125 30.300 -0.361 0.000 1.222 334 R HN 0.706 nan 8.270 nan 0.000 0.455 335 R N 3.563 123.824 120.500 -0.398 0.000 2.460 335 R HA 0.376 4.716 4.340 0.000 0.000 0.303 335 R C -1.192 174.865 176.300 -0.406 0.000 0.968 335 R CA -0.510 55.410 56.100 -0.301 0.000 0.889 335 R CB 0.886 31.107 30.300 -0.132 0.000 1.123 335 R HN 0.697 nan 8.270 nan 0.000 0.455 336 Y N 2.066 122.384 120.300 0.031 0.000 2.575 336 Y HA 0.452 5.002 4.550 0.000 0.000 0.326 336 Y C 0.209 176.131 175.900 0.037 0.000 0.979 336 Y CA -0.507 57.617 58.100 0.040 0.000 1.286 336 Y CB 1.804 40.301 38.460 0.061 0.000 1.093 336 Y HN 0.613 nan 8.280 nan 0.000 0.501 337 A N 2.279 125.181 122.820 0.136 0.000 2.320 337 A HA 1.004 5.324 4.320 0.000 0.000 0.334 337 A C -0.649 176.988 177.584 0.089 0.000 1.147 337 A CA -0.200 51.894 52.037 0.095 0.000 0.820 337 A CB 1.135 20.168 19.000 0.054 0.000 1.218 337 A HN 0.923 nan 8.150 nan 0.000 0.482 338 A N 0.373 123.235 122.820 0.071 0.000 2.590 338 A HA 0.647 4.967 4.320 0.000 0.000 0.296 338 A C -0.565 177.047 177.584 0.046 0.000 1.050 338 A CA -0.380 51.691 52.037 0.057 0.000 0.697 338 A CB 0.488 19.525 19.000 0.060 0.000 1.277 338 A HN 0.946 nan 8.150 nan 0.000 0.411 339 T N 2.498 117.074 114.554 0.036 0.000 2.767 339 T HA 0.588 4.938 4.350 0.000 0.000 0.284 339 T C -0.207 174.509 174.700 0.027 0.000 0.973 339 T CA -0.151 61.968 62.100 0.031 0.000 0.996 339 T CB 0.312 69.195 68.868 0.026 0.000 0.927 339 T HN 0.449 nan 8.240 nan 0.000 0.456 340 L N 2.601 123.839 121.223 0.025 0.000 2.309 340 L HA 0.553 4.893 4.340 0.000 0.000 0.282 340 L C 0.491 177.371 176.870 0.016 0.000 1.036 340 L CA -0.701 54.151 54.840 0.020 0.000 0.806 340 L CB 1.591 43.662 42.059 0.021 0.000 1.220 340 L HN 0.602 nan 8.230 nan 0.000 0.429 341 S N 0.581 116.288 115.700 0.013 0.000 2.747 341 S HA 0.316 4.786 4.470 0.000 0.000 0.300 341 S C -0.551 174.054 174.600 0.008 0.000 1.121 341 S CA -0.913 57.292 58.200 0.010 0.000 0.995 341 S CB 1.282 64.487 63.200 0.009 0.000 1.113 341 S HN 0.494 nan 8.310 nan 0.000 0.547 342 E N 0.428 120.631 120.200 0.006 0.000 2.465 342 E HA 0.334 4.684 4.350 0.000 0.000 0.260 342 E C 0.985 177.586 176.600 0.003 0.000 0.980 342 E CA 0.654 57.057 56.400 0.004 0.000 0.927 342 E CB 0.075 29.776 29.700 0.002 0.000 0.934 342 E HN 0.953 nan 8.360 nan 0.000 0.459 343 G N 3.250 112.051 108.800 0.002 0.000 2.217 343 G HA2 -0.220 3.740 3.960 0.000 0.000 0.246 343 G HA3 -0.220 3.740 3.960 0.000 0.000 0.246 343 G C -0.027 174.874 174.900 0.001 0.000 0.990 343 G CA -0.067 45.034 45.100 0.001 0.000 0.627 343 G HN 0.561 nan 8.290 nan 0.000 0.522 344 D N 0.340 120.742 120.400 0.003 0.000 2.339 344 D HA 0.631 5.271 4.640 0.000 0.000 0.245 344 D C 0.675 176.976 176.300 0.002 0.000 1.115 344 D CA 0.313 54.315 54.000 0.003 0.000 0.917 344 D CB 1.149 41.953 40.800 0.007 0.000 1.192 344 D HN 0.349 nan 8.370 nan 0.000 0.428 345 I N 1.560 122.129 120.570 -0.002 0.000 2.647 345 I HA 0.397 4.567 4.170 0.000 0.000 0.295 345 I C -0.770 175.341 176.117 -0.010 0.000 1.078 345 I CA -1.009 60.287 61.300 -0.006 0.000 1.048 345 I CB 2.267 40.261 38.000 -0.011 0.000 1.239 345 I HN 0.142 nan 8.210 nan 0.000 0.421 346 I N 6.112 126.676 120.570 -0.011 0.000 2.582 346 I HA 0.483 4.653 4.170 0.000 0.000 0.292 346 I C -1.176 174.923 176.117 -0.031 0.000 1.066 346 I CA -0.478 60.811 61.300 -0.017 0.000 1.053 346 I CB 1.979 39.980 38.000 0.001 0.000 1.241 346 I HN 0.182 nan 8.210 nan 0.000 0.421 347 V N 8.188 128.068 119.914 -0.056 0.000 2.427 347 V HA 0.469 4.589 4.120 0.000 0.000 0.286 347 V C -0.055 175.985 176.094 -0.091 0.000 1.034 347 V CA -0.397 61.858 62.300 -0.076 0.000 0.893 347 V CB 1.420 33.185 31.823 -0.097 0.000 0.982 347 V HN 0.500 nan 8.190 nan 0.000 0.452 348 I N 6.521 127.040 120.570 -0.085 0.000 2.405 348 I HA 0.375 4.545 4.170 0.000 0.000 0.280 348 I C -2.149 173.874 176.117 -0.156 0.000 1.027 348 I CA -1.547 59.703 61.300 -0.084 0.000 1.161 348 I CB 1.638 39.623 38.000 -0.024 0.000 1.300 348 I HN 0.501 nan 8.210 nan 0.000 0.463 349 P HA 0.138 nan 4.420 nan 0.000 0.272 349 P C -0.226 176.894 177.300 -0.300 0.000 1.223 349 P CA -0.397 62.427 63.100 -0.460 0.000 0.784 349 P CB 0.515 31.602 31.700 -1.022 0.000 0.923 350 S N 0.407 115.990 115.700 -0.195 0.000 2.579 350 S HA 0.209 4.679 4.470 0.000 0.000 0.275 350 S C 0.714 175.343 174.600 0.048 0.000 1.345 350 S CA 0.312 58.474 58.200 -0.062 0.000 1.031 350 S CB 0.309 63.481 63.200 -0.046 0.000 0.892 350 S HN 0.484 nan 8.310 nan 0.000 0.529 351 S N -0.529 115.232 115.700 0.102 0.000 2.524 351 S HA -0.163 4.307 4.470 0.000 0.000 0.254 351 S C -0.125 174.656 174.600 0.301 0.000 1.258 351 S CA 1.175 59.479 58.200 0.173 0.000 1.448 351 S CB -1.695 61.611 63.200 0.176 0.000 1.806 351 S HN 0.687 nan 8.310 nan 0.000 0.630 352 F N 2.755 122.702 119.950 -0.006 0.000 2.420 352 F HA 0.452 4.979 4.527 -0.000 0.000 0.352 352 F C -1.785 174.015 175.800 -0.000 0.000 1.108 352 F CA -2.370 55.637 58.000 0.011 0.000 1.162 352 F CB -0.183 38.831 39.000 0.023 0.000 1.118 352 F HN -0.096 nan 8.300 nan 0.000 0.510 353 P HA 0.314 nan 4.420 nan 0.000 0.276 353 P C -0.880 176.469 177.300 0.081 0.000 1.230 353 P CA -0.158 62.977 63.100 0.057 0.000 0.776 353 P CB 1.442 33.154 31.700 0.020 0.000 0.888 354 V N 1.468 121.413 119.914 0.053 0.000 3.078 354 V HA 0.896 5.016 4.120 0.000 0.000 0.311 354 V C -1.554 174.571 176.094 0.052 0.000 1.138 354 V CA -0.749 61.591 62.300 0.066 0.000 1.007 354 V CB 2.101 33.964 31.823 0.068 0.000 1.045 354 V HN 0.760 nan 8.190 nan 0.000 0.432 355 A N 4.986 127.848 122.820 0.070 0.000 2.566 355 A HA 0.875 5.195 4.320 0.000 0.000 0.297 355 A C -1.636 176.001 177.584 0.088 0.000 1.059 355 A CA -0.361 51.724 52.037 0.082 0.000 0.691 355 A CB 1.601 20.647 19.000 0.076 0.000 1.282 355 A HN 1.802 nan 8.150 nan 0.000 0.401 356 L N -1.008 120.279 121.223 0.107 0.000 2.472 356 L HA 0.810 5.150 4.340 0.000 0.000 0.260 356 L C -0.788 176.147 176.870 0.108 0.000 0.963 356 L CA -0.871 54.028 54.840 0.098 0.000 0.829 356 L CB 2.135 44.249 42.059 0.092 0.000 1.348 356 L HN 0.716 nan 8.230 nan 0.000 0.408 357 K N 2.103 122.552 120.400 0.083 0.000 2.221 357 K HA 0.783 5.103 4.320 0.000 0.000 0.258 357 K C -0.529 176.105 176.600 0.056 0.000 0.944 357 K CA -0.510 55.821 56.287 0.074 0.000 0.823 357 K CB 2.038 34.574 32.500 0.060 0.000 1.113 357 K HN 0.908 nan 8.250 nan 0.000 0.431 358 A N 3.485 126.333 122.820 0.047 0.000 2.376 358 A HA 0.363 4.683 4.320 0.000 0.000 0.298 358 A C 0.872 178.469 177.584 0.020 0.000 1.271 358 A CA 0.084 52.137 52.037 0.026 0.000 0.926 358 A CB 0.303 19.307 19.000 0.007 0.000 1.141 358 A HN 0.919 nan 8.150 nan 0.000 0.539 359 A N 2.633 125.465 122.820 0.020 0.000 2.067 359 A HA 0.283 4.603 4.320 0.000 0.000 0.219 359 A C 1.425 179.015 177.584 0.010 0.000 1.158 359 A CA 1.561 53.607 52.037 0.016 0.000 0.661 359 A CB -0.333 18.677 19.000 0.017 0.000 0.801 359 A HN 1.618 nan 8.150 nan 0.000 0.452 360 S N -1.730 113.973 115.700 0.006 0.000 2.819 360 S HA 0.473 4.943 4.470 0.000 0.000 0.299 360 S C -1.609 172.988 174.600 -0.006 0.000 1.192 360 S CA -0.857 57.344 58.200 0.001 0.000 0.847 360 S CB 0.438 63.639 63.200 0.001 0.000 1.224 360 S HN -0.010 nan 8.310 nan 0.000 0.537 361 D N 1.011 121.405 120.400 -0.010 0.000 2.401 361 D HA 0.477 5.117 4.640 0.000 0.000 0.254 361 D C -0.626 175.663 176.300 -0.018 0.000 1.192 361 D CA 0.287 54.275 54.000 -0.019 0.000 0.885 361 D CB 0.505 41.293 40.800 -0.020 0.000 1.147 361 D HN 0.481 nan 8.370 nan 0.000 0.478 362 L N 3.130 124.338 121.223 -0.026 0.000 2.346 362 L HA 0.454 4.794 4.340 0.000 0.000 0.274 362 L C -0.811 176.043 176.870 -0.028 0.000 1.007 362 L CA -0.489 54.340 54.840 -0.020 0.000 0.818 362 L CB 1.601 43.654 42.059 -0.010 0.000 1.284 362 L HN 0.323 nan 8.230 nan 0.000 0.424 363 N N 5.679 124.369 118.700 -0.016 0.000 2.410 363 N HA 0.568 5.308 4.740 0.000 0.000 0.287 363 N C -1.715 173.793 175.510 -0.003 0.000 1.044 363 N CA -0.520 52.521 53.050 -0.015 0.000 0.881 363 N CB 1.219 39.697 38.487 -0.015 0.000 1.405 363 N HN 0.651 nan 8.380 nan 0.000 0.490 364 M N 2.388 121.989 119.600 0.002 0.000 2.518 364 M HA 0.420 4.900 4.480 0.000 0.000 0.300 364 M C -0.991 175.316 176.300 0.012 0.000 1.175 364 M CA -0.998 54.308 55.300 0.011 0.000 0.890 364 M CB 2.564 35.177 32.600 0.022 0.000 1.710 364 M HN 0.093 nan 8.290 nan 0.000 0.453 365 V N 1.083 121.003 119.914 0.009 0.000 2.513 365 V HA 0.845 4.965 4.120 0.000 0.000 0.299 365 V C 0.158 176.257 176.094 0.008 0.000 1.035 365 V CA -0.515 61.790 62.300 0.008 0.000 0.889 365 V CB 1.865 33.689 31.823 0.003 0.000 0.988 365 V HN 1.003 nan 8.190 nan 0.000 0.440 366 G N 3.947 112.753 108.800 0.009 0.000 2.495 366 G HA2 0.780 4.740 3.960 0.000 0.000 0.318 366 G HA3 0.780 4.740 3.960 0.000 0.000 0.318 366 G C -1.224 173.675 174.900 -0.001 0.000 1.257 366 G CA -0.549 44.554 45.100 0.005 0.000 0.962 366 G HN 0.600 nan 8.290 nan 0.000 0.483 367 I N 1.757 122.323 120.570 -0.007 0.000 2.439 367 I HA 0.414 4.584 4.170 0.000 0.000 0.283 367 I C 0.481 176.588 176.117 -0.017 0.000 1.023 367 I CA -0.724 60.569 61.300 -0.011 0.000 1.100 367 I CB 2.175 40.167 38.000 -0.013 0.000 1.238 367 I HN 0.551 nan 8.210 nan 0.000 0.445 368 G N 6.025 114.815 108.800 -0.017 0.000 2.335 368 G HA2 0.573 4.533 3.960 0.000 0.000 0.316 368 G HA3 0.573 4.533 3.960 0.000 0.000 0.316 368 G C -0.253 174.632 174.900 -0.024 0.000 1.129 368 G CA -0.456 44.630 45.100 -0.023 0.000 0.899 368 G HN 0.454 nan 8.290 nan 0.000 0.448 369 V N 1.227 121.123 119.914 -0.030 0.000 2.863 369 V HA 0.617 4.737 4.120 0.000 0.000 0.307 369 V C 0.869 176.945 176.094 -0.029 0.000 1.061 369 V CA -0.648 61.635 62.300 -0.029 0.000 1.024 369 V CB 1.325 33.128 31.823 -0.033 0.000 1.049 369 V HN 0.929 nan 8.190 nan 0.000 0.471 370 N N 0.619 119.305 118.700 -0.024 0.000 2.725 370 N HA -0.220 4.520 4.740 0.000 0.000 0.249 370 N C 0.938 176.437 175.510 -0.019 0.000 1.103 370 N CA 1.425 54.462 53.050 -0.022 0.000 0.707 370 N CB -1.096 37.375 38.487 -0.027 0.000 1.043 370 N HN 1.329 nan 8.380 nan 0.000 0.553 371 A N -0.150 122.660 122.820 -0.017 0.000 1.972 371 A HA -0.136 4.184 4.320 0.000 0.000 0.219 371 A C 0.969 178.547 177.584 -0.010 0.000 1.169 371 A CA 1.296 53.324 52.037 -0.014 0.000 0.635 371 A CB -0.339 18.654 19.000 -0.012 0.000 0.810 371 A HN 0.667 nan 8.150 nan 0.000 0.446 372 E N 0.465 120.660 120.200 -0.009 0.000 2.652 372 E HA -0.108 4.242 4.350 0.000 0.000 0.255 372 E C -0.046 176.551 176.600 -0.005 0.000 0.952 372 E CA 0.374 56.771 56.400 -0.006 0.000 0.947 372 E CB -0.075 29.622 29.700 -0.005 0.000 0.912 372 E HN 0.454 nan 8.360 nan 0.000 0.489 373 N N 2.291 120.989 118.700 -0.002 0.000 2.878 373 N HA -0.248 4.492 4.740 0.000 0.000 0.247 373 N C -0.659 174.851 175.510 -0.001 0.000 1.021 373 N CA 0.881 53.930 53.050 -0.001 0.000 0.873 373 N CB -1.237 37.249 38.487 -0.000 0.000 1.128 373 N HN 0.613 nan 8.380 nan 0.000 0.571 374 N N 1.656 120.353 118.700 -0.004 0.000 2.458 374 N HA 0.093 4.833 4.740 0.000 0.000 0.258 374 N C -0.444 175.064 175.510 -0.003 0.000 1.219 374 N CA 0.651 53.697 53.050 -0.007 0.000 0.902 374 N CB 0.580 39.060 38.487 -0.012 0.000 1.076 374 N HN 0.271 nan 8.380 nan 0.000 0.455 375 E N 2.052 122.250 120.200 -0.004 0.000 2.256 375 E HA 0.273 4.623 4.350 0.000 0.000 0.268 375 E C -1.165 175.427 176.600 -0.013 0.000 0.877 375 E CA -0.846 55.556 56.400 0.004 0.000 0.757 375 E CB 1.015 30.722 29.700 0.013 0.000 1.183 375 E HN 0.493 nan 8.360 nan 0.000 0.418 376 R N 3.693 124.186 120.500 -0.010 0.000 2.265 376 R HA 0.309 4.649 4.340 0.000 0.000 0.319 376 R C -0.862 175.391 176.300 -0.078 0.000 1.006 376 R CA -0.415 55.631 56.100 -0.090 0.000 0.880 376 R CB 0.608 30.844 30.300 -0.107 0.000 1.077 376 R HN 0.507 nan 8.270 nan 0.000 0.454 377 N N 4.459 123.064 118.700 -0.159 0.000 2.408 377 N HA 0.231 4.971 4.740 0.000 0.000 0.280 377 N C -1.243 174.140 175.510 -0.212 0.000 1.002 377 N CA -0.180 52.830 53.050 -0.068 0.000 0.907 377 N CB 1.293 39.765 38.487 -0.026 0.000 1.161 377 N HN 0.291 nan 8.380 nan 0.000 0.488 378 F N 1.116 121.086 119.950 0.034 0.000 2.425 378 F HA 0.364 4.891 4.527 0.000 0.000 0.331 378 F C 1.594 177.400 175.800 0.010 0.000 1.085 378 F CA -0.677 57.338 58.000 0.025 0.000 1.028 378 F CB 1.492 40.508 39.000 0.026 0.000 1.177 378 F HN 0.303 nan 8.300 nan 0.000 0.487 379 L N 1.535 122.856 121.223 0.162 0.000 2.515 379 L HA 0.430 4.770 4.340 0.000 0.000 0.223 379 L C 0.688 177.605 176.870 0.078 0.000 1.079 379 L CA 0.165 55.062 54.840 0.095 0.000 0.857 379 L CB -0.038 42.056 42.059 0.058 0.000 1.050 379 L HN 0.663 nan 8.230 nan 0.000 0.476 380 A N -0.657 122.226 122.820 0.104 0.000 2.483 380 A HA 0.822 5.142 4.320 0.000 0.000 0.286 380 A C 0.004 177.598 177.584 0.017 0.000 1.207 380 A CA -0.046 52.019 52.037 0.046 0.000 0.764 380 A CB 1.052 20.078 19.000 0.042 0.000 1.341 380 A HN 0.192 nan 8.150 nan 0.000 0.428 381 G N -1.434 107.347 108.800 -0.032 0.000 2.712 381 G HA2 0.015 3.975 3.960 0.000 0.000 0.683 381 G HA3 0.015 3.975 3.960 0.000 0.000 0.683 381 G C 0.097 174.945 174.900 -0.086 0.000 1.320 381 G CA 0.767 45.804 45.100 -0.106 0.000 0.847 381 G HN 1.804 nan 8.290 nan 0.000 0.553 382 H N 0.469 119.395 119.070 -0.240 0.000 2.399 382 H HA 0.295 4.851 4.556 0.000 0.000 0.300 382 H C 1.377 176.583 175.328 -0.203 0.000 1.048 382 H CA 1.784 57.719 56.048 -0.189 0.000 1.370 382 H CB 0.156 29.817 29.762 -0.169 0.000 1.428 382 H HN 0.488 nan 8.280 nan 0.000 0.534 383 K N 0.991 121.182 120.400 -0.347 0.000 2.130 383 K HA 0.151 4.471 4.320 0.000 0.000 0.268 383 K C -0.340 176.105 176.600 -0.260 0.000 0.983 383 K CA -0.215 55.878 56.287 -0.324 0.000 0.893 383 K CB 1.321 33.648 32.500 -0.289 0.000 1.066 383 K HN 0.282 nan 8.250 nan 0.000 0.450 384 E N 0.654 120.802 120.200 -0.087 0.000 2.389 384 E HA -0.260 4.090 4.350 0.000 0.000 0.243 384 E C -0.597 176.079 176.600 0.126 0.000 1.154 384 E CA 0.126 56.566 56.400 0.067 0.000 0.723 384 E CB -1.037 28.791 29.700 0.214 0.000 1.261 384 E HN 0.450 nan 8.360 nan 0.000 0.390 385 N N 1.018 119.732 118.700 0.023 0.000 2.527 385 N HA 0.132 4.872 4.740 0.000 0.000 0.236 385 N C 1.015 176.552 175.510 0.045 0.000 0.999 385 N CA 0.362 53.443 53.050 0.052 0.000 0.935 385 N CB 1.427 39.900 38.487 -0.024 0.000 1.132 385 N HN 0.111 nan 8.380 nan 0.000 0.511 386 V N 3.119 123.079 119.914 0.076 0.000 2.490 386 V HA -0.172 3.948 4.120 0.000 0.000 0.250 386 V C 1.977 178.107 176.094 0.059 0.000 1.061 386 V CA 1.280 63.615 62.300 0.059 0.000 1.064 386 V CB -0.679 31.180 31.823 0.060 0.000 0.670 386 V HN 0.586 nan 8.190 nan 0.000 0.461 387 I N 0.074 120.686 120.570 0.071 0.000 2.315 387 I HA -0.161 4.009 4.170 0.000 0.000 0.248 387 I C 2.958 179.117 176.117 0.071 0.000 1.117 387 I CA 1.665 63.024 61.300 0.099 0.000 1.404 387 I CB -0.461 37.594 38.000 0.093 0.000 1.071 387 I HN 0.217 nan 8.210 nan 0.000 0.419 388 R N 0.505 121.021 120.500 0.026 0.000 2.237 388 R HA -0.107 4.233 4.340 0.000 0.000 0.219 388 R C 1.836 178.140 176.300 0.006 0.000 1.080 388 R CA 0.684 56.785 56.100 0.001 0.000 0.995 388 R CB -0.008 30.265 30.300 -0.046 0.000 0.875 388 R HN 0.396 nan 8.270 nan 0.000 0.462 389 Q N 0.081 119.891 119.800 0.017 0.000 2.425 389 Q HA 0.117 4.457 4.340 0.000 0.000 0.204 389 Q C 0.332 176.348 176.000 0.027 0.000 0.933 389 Q CA 0.419 56.231 55.803 0.015 0.000 0.939 389 Q CB 0.427 29.174 28.738 0.015 0.000 1.044 389 Q HN 0.360 nan 8.270 nan 0.000 0.513 390 I N 3.271 123.868 120.570 0.046 0.000 2.396 390 I HA 0.105 4.275 4.170 0.000 0.000 0.289 390 I C -2.017 174.127 176.117 0.045 0.000 1.056 390 I CA -1.882 59.447 61.300 0.049 0.000 1.365 390 I CB 0.504 38.551 38.000 0.080 0.000 1.407 390 I HN -0.203 nan 8.210 nan 0.000 0.509 391 P HA 0.022 nan 4.420 nan 0.000 0.266 391 P C 0.652 177.973 177.300 0.034 0.000 1.193 391 P CA -0.128 62.987 63.100 0.025 0.000 0.770 391 P CB 0.581 32.291 31.700 0.015 0.000 0.836 392 R N 2.019 122.539 120.500 0.032 0.000 2.113 392 R HA -0.303 4.037 4.340 0.000 0.000 0.244 392 R C 1.800 178.121 176.300 0.034 0.000 1.142 392 R CA 2.112 58.235 56.100 0.037 0.000 0.953 392 R CB -0.303 30.014 30.300 0.028 0.000 0.860 392 R HN 0.501 nan 8.270 nan 0.000 0.438 393 Q N -0.330 119.483 119.800 0.022 0.000 2.045 393 Q HA -0.171 4.169 4.340 0.000 0.000 0.206 393 Q C 2.110 178.117 176.000 0.010 0.000 0.991 393 Q CA 1.942 57.753 55.803 0.014 0.000 0.851 393 Q CB -0.664 28.078 28.738 0.007 0.000 0.911 393 Q HN 0.318 nan 8.270 nan 0.000 0.418 394 V N -0.446 119.472 119.914 0.006 0.000 2.453 394 V HA -0.196 3.924 4.120 0.000 0.000 0.247 394 V C 1.847 177.932 176.094 -0.015 0.000 1.048 394 V CA 1.926 64.219 62.300 -0.012 0.000 1.049 394 V CB -0.346 31.465 31.823 -0.019 0.000 0.672 394 V HN 0.373 nan 8.190 nan 0.000 0.457 395 S N 0.041 115.764 115.700 0.038 0.000 2.370 395 S HA -0.257 4.213 4.470 0.000 0.000 0.226 395 S C 1.862 176.534 174.600 0.120 0.000 1.033 395 S CA 1.851 60.123 58.200 0.121 0.000 1.011 395 S CB -0.621 62.701 63.200 0.203 0.000 0.852 395 S HN 0.835 nan 8.310 nan 0.000 0.457 396 D N 0.917 121.366 120.400 0.081 0.000 2.182 396 D HA -0.116 4.524 4.640 0.000 0.000 0.201 396 D C 1.712 178.031 176.300 0.031 0.000 0.986 396 D CA 0.926 54.966 54.000 0.067 0.000 0.847 396 D CB -0.002 40.823 40.800 0.042 0.000 0.942 396 D HN 0.355 nan 8.370 nan 0.000 0.467 397 L N 0.047 121.263 121.223 -0.011 0.000 2.307 397 L HA -0.038 4.302 4.340 0.000 0.000 0.211 397 L C 2.761 179.572 176.870 -0.099 0.000 1.099 397 L CA 1.238 56.053 54.840 -0.041 0.000 0.816 397 L CB -0.276 41.757 42.059 -0.043 0.000 0.952 397 L HN 0.102 nan 8.230 nan 0.000 0.455 398 T N -2.459 111.977 114.554 -0.196 0.000 3.035 398 T HA 0.043 4.393 4.350 0.000 0.000 0.259 398 T C 0.509 174.906 174.700 -0.506 0.000 1.078 398 T CA 0.152 62.011 62.100 -0.402 0.000 1.132 398 T CB -0.144 68.357 68.868 -0.613 0.000 0.900 398 T HN -0.049 nan 8.240 nan 0.000 0.480 399 F N 1.902 121.850 119.950 -0.004 0.000 2.458 399 F HA 0.460 4.987 4.527 0.000 0.000 0.330 399 F C -1.211 174.587 175.800 -0.004 0.000 1.082 399 F CA -2.728 55.270 58.000 -0.004 0.000 0.995 399 F CB 1.798 40.797 39.000 -0.003 0.000 1.170 399 F HN -0.198 nan 8.300 nan 0.000 0.478 400 P HA -0.063 nan 4.420 nan 0.000 0.219 400 P C 0.676 178.030 177.300 0.090 0.000 1.146 400 P CA 0.850 64.014 63.100 0.108 0.000 0.808 400 P CB 0.071 31.823 31.700 0.088 0.000 0.779 401 G N 0.248 109.114 108.800 0.109 0.000 2.535 401 G HA2 0.363 4.323 3.960 0.000 0.000 0.282 401 G HA3 0.363 4.323 3.960 0.000 0.000 0.282 401 G C -0.254 174.692 174.900 0.076 0.000 1.350 401 G CA -0.072 45.068 45.100 0.066 0.000 1.039 401 G HN 0.325 nan 8.290 nan 0.000 0.509 402 S N -1.676 114.054 115.700 0.050 0.000 2.687 402 S HA 0.531 5.001 4.470 0.000 0.000 0.283 402 S C 1.595 176.228 174.600 0.055 0.000 1.170 402 S CA 0.172 58.401 58.200 0.048 0.000 1.008 402 S CB 1.320 64.537 63.200 0.029 0.000 1.026 402 S HN 1.039 nan 8.310 nan 0.000 0.541 403 G N 0.974 109.806 108.800 0.055 0.000 2.529 403 G HA2 -0.242 3.718 3.960 0.000 0.000 0.219 403 G HA3 -0.242 3.718 3.960 0.000 0.000 0.219 403 G C 1.054 175.976 174.900 0.037 0.000 1.177 403 G CA 1.296 46.430 45.100 0.056 0.000 0.773 403 G HN 0.780 nan 8.290 nan 0.000 0.573 404 E N 0.545 120.760 120.200 0.025 0.000 2.031 404 E HA -0.039 4.311 4.350 0.000 0.000 0.193 404 E C 2.482 179.086 176.600 0.007 0.000 0.994 404 E CA 1.299 57.708 56.400 0.014 0.000 0.800 404 E CB -0.254 29.453 29.700 0.011 0.000 0.752 404 E HN 0.629 nan 8.360 nan 0.000 0.447 405 E N -0.003 120.201 120.200 0.007 0.000 2.033 405 E HA -0.215 4.135 4.350 0.000 0.000 0.199 405 E C 2.166 178.753 176.600 -0.021 0.000 1.011 405 E CA 1.653 58.050 56.400 -0.005 0.000 0.815 405 E CB -0.229 29.470 29.700 -0.001 0.000 0.755 405 E HN 0.054 nan 8.360 nan 0.000 0.451 406 V N 1.338 121.240 119.914 -0.019 0.000 2.282 406 V HA -0.330 3.790 4.120 0.000 0.000 0.249 406 V C 2.387 178.448 176.094 -0.054 0.000 1.057 406 V CA 2.330 64.591 62.300 -0.066 0.000 1.032 406 V CB -0.609 31.200 31.823 -0.023 0.000 0.645 406 V HN 0.333 nan 8.190 nan 0.000 0.447 407 E N -0.073 120.118 120.200 -0.014 0.000 2.058 407 E HA -0.265 4.085 4.350 0.000 0.000 0.194 407 E C 2.234 178.826 176.600 -0.012 0.000 0.997 407 E CA 1.762 58.158 56.400 -0.007 0.000 0.801 407 E CB -0.103 29.602 29.700 0.008 0.000 0.746 407 E HN 0.718 nan 8.360 nan 0.000 0.450 408 E N 0.185 120.377 120.200 -0.014 0.000 2.051 408 E HA -0.208 4.142 4.350 0.000 0.000 0.192 408 E C 2.243 178.830 176.600 -0.023 0.000 0.991 408 E CA 0.929 57.321 56.400 -0.013 0.000 0.799 408 E CB -0.216 29.477 29.700 -0.013 0.000 0.748 408 E HN 0.224 nan 8.360 nan 0.000 0.449 409 L N 1.176 122.375 121.223 -0.039 0.000 2.081 409 L HA -0.184 4.156 4.340 0.000 0.000 0.212 409 L C 1.974 178.814 176.870 -0.050 0.000 1.080 409 L CA 1.585 56.394 54.840 -0.052 0.000 0.754 409 L CB -0.275 41.735 42.059 -0.082 0.000 0.893 409 L HN 0.103 nan 8.230 nan 0.000 0.433 410 L N -1.017 120.176 121.223 -0.049 0.000 2.599 410 L HA 0.019 4.359 4.340 0.000 0.000 0.230 410 L C 1.874 178.748 176.870 0.007 0.000 1.141 410 L CA 0.101 54.921 54.840 -0.034 0.000 0.877 410 L CB -0.366 41.667 42.059 -0.043 0.000 1.009 410 L HN 0.249 nan 8.230 nan 0.000 0.447 411 E N -0.329 119.877 120.200 0.010 0.000 2.460 411 E HA 0.016 4.366 4.350 0.000 0.000 0.200 411 E C 1.338 177.941 176.600 0.005 0.000 1.011 411 E CA 0.028 56.450 56.400 0.036 0.000 0.912 411 E CB 0.249 29.965 29.700 0.026 0.000 0.953 411 E HN 0.460 nan 8.360 nan 0.000 0.494 412 N N 1.259 119.953 118.700 -0.011 0.000 2.058 412 N HA -0.151 4.589 4.740 0.000 0.000 0.191 412 N C 1.079 176.571 175.510 -0.030 0.000 1.037 412 N CA 0.795 53.831 53.050 -0.023 0.000 0.848 412 N CB -0.361 38.112 38.487 -0.023 0.000 1.021 412 N HN 0.098 nan 8.380 nan 0.000 0.422 413 Q N 2.059 121.846 119.800 -0.022 0.000 2.263 413 Q HA 0.007 4.347 4.340 0.000 0.000 0.270 413 Q C 0.386 176.357 176.000 -0.049 0.000 1.104 413 Q CA 0.348 56.134 55.803 -0.028 0.000 0.909 413 Q CB 0.573 29.299 28.738 -0.020 0.000 1.214 413 Q HN -0.047 nan 8.270 nan 0.000 0.400 414 K N 2.393 122.742 120.400 -0.085 0.000 2.262 414 K HA 0.088 4.408 4.320 0.000 0.000 0.200 414 K C 0.172 176.686 176.600 -0.144 0.000 1.049 414 K CA 0.357 56.546 56.287 -0.164 0.000 0.979 414 K CB 0.369 32.779 32.500 -0.150 0.000 0.773 414 K HN 0.549 nan 8.250 nan 0.000 0.474 415 E N 0.992 121.138 120.200 -0.090 0.000 2.620 415 E HA 0.200 4.550 4.350 0.000 0.000 0.255 415 E C -0.371 176.131 176.600 -0.163 0.000 1.346 415 E CA 0.018 56.363 56.400 -0.091 0.000 1.013 415 E CB 0.825 30.500 29.700 -0.041 0.000 1.131 415 E HN -0.173 nan 8.360 nan 0.000 0.608 416 S N -0.758 114.778 115.700 -0.273 0.000 2.540 416 S HA 0.412 4.882 4.470 0.000 0.000 0.275 416 S C -0.830 173.339 174.600 -0.718 0.000 1.123 416 S CA -0.547 57.244 58.200 -0.682 0.000 0.907 416 S CB 1.027 63.585 63.200 -1.069 0.000 1.081 416 S HN 0.595 nan 8.310 nan 0.000 0.476 417 Y N -0.163 119.833 120.300 -0.507 0.000 2.736 417 Y HA -0.326 4.224 4.550 0.000 0.000 0.479 417 Y C 0.028 175.618 175.900 -0.517 0.000 1.110 417 Y CA 1.245 58.921 58.100 -0.707 0.000 2.900 417 Y CB -1.472 36.429 38.460 -0.933 0.000 1.048 417 Y HN 0.621 nan 8.280 nan 0.000 0.588 418 F N 1.038 121.086 119.950 0.163 0.000 2.443 418 F HA 0.615 5.142 4.527 -0.000 0.000 0.335 418 F C 0.452 176.282 175.800 0.051 0.000 1.104 418 F CA -0.886 57.179 58.000 0.108 0.000 1.013 418 F CB 1.725 40.786 39.000 0.102 0.000 1.136 418 F HN 0.126 nan 8.300 nan 0.000 0.470 419 V N -1.522 118.523 119.914 0.218 0.000 3.167 419 V HA 0.598 4.718 4.120 0.000 0.000 0.310 419 V C -1.246 174.907 176.094 0.098 0.000 1.207 419 V CA -1.152 61.218 62.300 0.116 0.000 1.059 419 V CB 1.843 33.703 31.823 0.062 0.000 1.079 419 V HN 0.587 nan 8.190 nan 0.000 0.446 420 D N 0.979 121.415 120.400 0.060 0.000 2.338 420 D HA 0.442 5.083 4.640 0.000 0.000 0.255 420 D C 1.047 177.373 176.300 0.043 0.000 1.237 420 D CA 0.810 54.838 54.000 0.045 0.000 0.883 420 D CB 1.081 41.898 40.800 0.028 0.000 1.087 420 D HN 1.017 nan 8.370 nan 0.000 0.485 421 G N 3.585 112.413 108.800 0.048 0.000 3.327 421 G HA2 -0.040 3.920 3.960 0.000 0.000 0.240 421 G HA3 -0.040 3.920 3.960 0.000 0.000 0.240 421 G C 0.216 175.134 174.900 0.031 0.000 1.222 421 G CA -0.356 44.770 45.100 0.044 0.000 0.871 421 G HN 0.381 nan 8.290 nan 0.000 0.525 422 Q N 1.275 121.090 119.800 0.024 0.000 2.332 422 Q HA 0.298 4.638 4.340 0.000 0.000 0.263 422 Q C -1.643 174.366 176.000 0.015 0.000 0.979 422 Q CA -1.283 54.530 55.803 0.017 0.000 0.885 422 Q CB 0.674 29.420 28.738 0.013 0.000 1.218 422 Q HN 0.175 nan 8.270 nan 0.000 0.405 423 P HA 0.000 nan 4.420 nan 0.000 0.216 423 P CA 0.000 63.106 63.100 0.010 0.000 0.800 423 P CB 0.000 31.706 31.700 0.009 0.000 0.726