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 3ded_1_E DATA FIRST_RESID 341 DATA SEQUENCE DEIVQREDGS WLVDGXVSLD RFREFFELEA PLPGEAGGNI HTLAGVXLYQ DATA SEQUENCE LGRVPSVTDR FEWNGFSFEV VDXDRTRVDK ILVQRHH 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 341 D HA 0.000 nan 4.640 nan 0.000 0.175 341 D C 0.000 176.278 176.300 -0.036 0.000 2.045 341 D CA 0.000 53.962 54.000 -0.064 0.000 0.868 341 D CB 0.000 40.701 40.800 -0.165 0.000 0.688 342 E N 2.796 122.997 120.200 0.002 0.000 1.852 342 E HA 0.485 4.837 4.350 0.003 0.000 0.276 342 E C 0.010 176.651 176.600 0.069 0.000 1.163 342 E CA -0.026 56.395 56.400 0.035 0.000 1.117 342 E CB 0.319 30.044 29.700 0.041 0.000 1.124 342 E HN 0.466 nan 8.360 nan 0.000 0.458 343 I N 0.217 120.838 120.570 0.084 0.000 2.722 343 I HA 0.450 4.622 4.170 0.003 0.000 0.292 343 I C -0.803 175.521 176.117 0.345 0.000 1.267 343 I CA -0.859 60.570 61.300 0.215 0.000 1.036 343 I CB 2.065 nan 38.000 nan 0.000 1.281 343 I HN 0.035 nan 8.210 nan 0.000 0.423 344 V N 4.553 124.678 119.914 0.351 0.000 2.638 344 V HA 0.574 4.696 4.120 0.003 0.000 0.306 344 V C -0.120 175.887 176.094 -0.144 0.000 1.052 344 V CA -0.825 61.535 62.300 0.100 0.000 0.885 344 V CB 1.636 33.471 31.823 0.020 0.000 0.999 344 V HN 1.040 nan 8.190 nan 0.000 0.424 345 Q N 3.853 123.232 119.800 -0.702 0.000 2.261 345 Q HA 0.498 4.840 4.340 0.003 0.000 0.252 345 Q C -0.164 175.530 176.000 -0.510 0.000 0.915 345 Q CA -0.516 54.616 55.803 -1.118 0.000 0.915 345 Q CB 1.128 28.841 28.738 -1.708 0.000 1.204 345 Q HN 0.656 nan 8.270 nan 0.000 0.421 346 R N 1.269 121.545 120.500 -0.374 0.000 2.546 346 R HA 0.051 4.393 4.340 0.003 0.000 0.266 346 R C 1.086 177.269 176.300 -0.194 0.000 1.086 346 R CA -0.011 55.965 56.100 -0.206 0.000 1.160 346 R CB 0.497 30.727 30.300 -0.116 0.000 1.138 346 R HN 0.794 nan 8.270 nan 0.000 0.567 347 E N 0.633 120.758 120.200 -0.125 0.000 2.347 347 E HA -0.178 4.174 4.350 0.003 0.000 0.196 347 E C 0.314 176.864 176.600 -0.085 0.000 1.008 347 E CA 1.352 57.691 56.400 -0.102 0.000 0.852 347 E CB 0.013 29.671 29.700 -0.070 0.000 0.783 347 E HN 0.639 nan 8.360 nan 0.000 0.505 348 D N -0.022 120.332 120.400 -0.076 0.000 2.349 348 D HA 0.044 4.686 4.640 0.003 0.000 0.224 348 D C 1.428 177.689 176.300 -0.065 0.000 1.029 348 D CA 0.780 54.748 54.000 -0.054 0.000 0.879 348 D CB 0.343 41.125 40.800 -0.029 0.000 0.906 348 D HN 0.371 nan 8.370 nan 0.000 0.528 349 G N 0.124 108.857 108.800 -0.111 0.000 2.241 349 G HA2 -0.298 3.664 3.960 0.003 0.000 0.244 349 G HA3 -0.298 3.664 3.960 0.003 0.000 0.244 349 G C 0.500 175.356 174.900 -0.073 0.000 0.998 349 G CA 0.424 45.462 45.100 -0.104 0.000 0.621 349 G HN 0.853 nan 8.290 nan 0.000 0.519 350 S N -0.700 114.964 115.700 -0.059 0.000 2.589 350 S HA 0.570 5.042 4.470 0.003 0.000 0.265 350 S C -0.279 174.320 174.600 -0.002 0.000 1.342 350 S CA 0.202 58.428 58.200 0.043 0.000 1.005 350 S CB 0.978 64.194 63.200 0.026 0.000 0.909 350 S HN 0.617 nan 8.310 nan 0.000 0.555 351 W N 0.193 121.535 121.300 0.070 0.000 2.819 351 W HA 0.560 5.221 4.660 0.002 0.000 0.337 351 W C -0.972 175.594 176.519 0.078 0.000 1.077 351 W CA -0.907 56.501 57.345 0.105 0.000 1.226 351 W CB 1.384 30.985 29.460 0.235 0.000 1.419 351 W HN 0.518 nan 8.180 nan 0.000 0.502 352 L N 4.012 125.400 121.223 0.275 0.000 2.261 352 L HA 0.497 4.839 4.340 0.003 0.000 0.289 352 L C -0.350 176.665 176.870 0.241 0.000 1.059 352 L CA -0.755 54.207 54.840 0.203 0.000 0.816 352 L CB 0.108 42.237 42.059 0.117 0.000 1.191 352 L HN 0.070 nan 8.230 nan 0.000 0.431 353 V N 2.154 122.206 119.914 0.230 0.000 2.448 353 V HA 0.225 4.347 4.120 0.003 0.000 0.295 353 V C 0.056 176.245 176.094 0.157 0.000 1.025 353 V CA -0.876 61.557 62.300 0.223 0.000 0.859 353 V CB 1.958 33.960 31.823 0.299 0.000 0.988 353 V HN 0.626 nan 8.190 nan 0.000 0.431 354 D N 3.056 123.531 120.400 0.125 0.000 2.455 354 D HA 0.148 4.790 4.640 0.003 0.000 0.241 354 D C 0.682 177.032 176.300 0.084 0.000 1.138 354 D CA 0.530 54.584 54.000 0.090 0.000 0.877 354 D CB 1.890 42.732 40.800 0.070 0.000 1.187 354 D HN 0.720 nan 8.370 nan 0.000 0.451 358 S N 6.437 122.178 115.700 0.069 0.000 2.579 358 S HA 0.399 4.871 4.470 0.003 0.000 0.275 358 S C 1.084 175.741 174.600 0.094 0.000 1.345 358 S CA -0.141 58.099 58.200 0.066 0.000 1.031 358 S CB 1.104 64.337 63.200 0.055 0.000 0.892 358 S HN 0.831 nan 8.310 nan 0.000 0.529 359 L N 0.641 121.903 121.223 0.064 0.000 2.217 359 L HA -0.039 4.303 4.340 0.003 0.000 0.211 359 L C 1.963 178.913 176.870 0.132 0.000 1.107 359 L CA 0.921 55.797 54.840 0.060 0.000 0.783 359 L CB -0.632 41.405 42.059 -0.036 0.000 0.919 359 L HN 0.664 nan 8.230 nan 0.000 0.442 360 D N 0.175 120.637 120.400 0.103 0.000 2.084 360 D HA -0.186 4.456 4.640 0.003 0.000 0.194 360 D C 2.232 178.601 176.300 0.115 0.000 0.990 360 D CA 1.119 55.175 54.000 0.094 0.000 0.826 360 D CB -0.071 40.763 40.800 0.057 0.000 0.971 360 D HN 0.138 nan 8.370 nan 0.000 0.453 361 R N -0.574 119.992 120.500 0.110 0.000 2.073 361 R HA -0.141 4.201 4.340 0.003 0.000 0.234 361 R C 2.384 178.774 176.300 0.149 0.000 1.134 361 R CA 1.009 57.167 56.100 0.097 0.000 0.952 361 R CB -0.536 29.802 30.300 0.062 0.000 0.850 361 R HN 0.154 nan 8.270 nan 0.000 0.433 362 F N 1.395 121.386 119.950 0.069 0.000 2.065 362 F HA -0.291 4.238 4.527 0.004 0.000 0.298 362 F C 2.643 178.573 175.800 0.217 0.000 1.112 362 F CA 2.237 60.334 58.000 0.161 0.000 1.212 362 F CB -0.179 38.894 39.000 0.122 0.000 0.975 362 F HN -0.041 nan 8.300 nan 0.000 0.476 363 R N 0.317 121.080 120.500 0.439 0.000 2.115 363 R HA -0.137 4.205 4.340 0.003 0.000 0.226 363 R C 2.204 178.603 176.300 0.165 0.000 1.100 363 R CA 1.566 57.867 56.100 0.335 0.000 0.980 363 R CB -0.612 29.840 30.300 0.254 0.000 0.875 363 R HN 0.479 nan 8.270 nan 0.000 0.445 364 E N -0.116 120.156 120.200 0.119 0.000 2.028 364 E HA -0.207 4.145 4.350 0.003 0.000 0.191 364 E C 1.641 178.229 176.600 -0.020 0.000 0.988 364 E CA 1.246 57.678 56.400 0.052 0.000 0.799 364 E CB -0.214 29.518 29.700 0.054 0.000 0.755 364 E HN 0.362 nan 8.360 nan 0.000 0.447 365 F N 0.461 120.294 119.950 -0.195 0.000 2.046 365 F HA -0.192 4.338 4.527 0.004 0.000 0.297 365 F C 1.644 177.156 175.800 -0.479 0.000 1.123 365 F CA 1.491 59.245 58.000 -0.410 0.000 1.199 365 F CB -0.359 38.241 39.000 -0.667 0.000 0.972 365 F HN -0.015 nan 8.300 nan 0.000 0.474 366 F N 1.348 121.069 119.950 -0.382 0.000 2.795 366 F HA 0.070 4.599 4.527 0.003 0.000 0.303 366 F C 0.871 176.594 175.800 -0.128 0.000 1.186 366 F CA 0.737 58.523 58.000 -0.357 0.000 1.415 366 F CB -1.211 37.493 39.000 -0.493 0.000 1.106 366 F HN 0.121 nan 8.300 nan 0.000 0.558 367 E N -0.192 119.993 120.200 -0.025 0.000 2.539 367 E HA -0.248 4.104 4.350 0.003 0.000 0.253 367 E C -0.420 176.272 176.600 0.154 0.000 1.145 367 E CA -0.053 56.373 56.400 0.044 0.000 0.738 367 E CB -2.073 27.638 29.700 0.018 0.000 1.308 367 E HN 0.391 nan 8.360 nan 0.000 0.409 368 L N 0.970 122.313 121.223 0.199 0.000 2.418 368 L HA 0.089 4.431 4.340 0.003 0.000 0.274 368 L C 1.440 178.440 176.870 0.216 0.000 1.135 368 L CA 0.455 55.457 54.840 0.271 0.000 0.870 368 L CB 0.304 42.578 42.059 0.358 0.000 1.154 368 L HN 0.144 nan 8.230 nan 0.000 0.462 369 E N 2.526 122.844 120.200 0.196 0.000 2.463 369 E HA 0.255 4.607 4.350 0.003 0.000 0.193 369 E C 0.063 176.761 176.600 0.163 0.000 1.041 369 E CA -0.214 56.274 56.400 0.146 0.000 0.879 369 E CB 0.820 30.581 29.700 0.102 0.000 0.997 369 E HN 0.694 nan 8.360 nan 0.000 0.478 370 A N 2.044 125.017 122.820 0.256 0.000 2.393 370 A HA 0.539 4.861 4.320 0.003 0.000 0.306 370 A C -2.723 175.126 177.584 0.442 0.000 1.050 370 A CA -1.725 50.498 52.037 0.310 0.000 0.724 370 A CB 0.989 20.151 19.000 0.270 0.000 1.248 370 A HN -0.156 nan 8.150 nan 0.000 0.424 371 P HA 0.227 nan 4.420 nan 0.000 0.267 371 P C -0.446 176.851 177.300 -0.005 0.000 1.200 371 P CA -0.054 63.111 63.100 0.109 0.000 0.772 371 P CB 0.268 31.988 31.700 0.033 0.000 0.855 372 L N 5.178 126.144 121.223 -0.428 0.000 2.472 372 L HA 0.281 4.623 4.340 0.003 0.000 0.260 372 L C -1.891 174.560 176.870 -0.697 0.000 1.209 372 L CA -1.593 52.642 54.840 -1.009 0.000 0.817 372 L CB -1.082 40.413 42.059 -0.940 0.000 1.106 372 L HN 0.309 nan 8.230 nan 0.000 0.479 373 P HA 0.081 nan 4.420 nan 0.000 0.258 373 P C 0.735 177.614 177.300 -0.702 0.000 1.172 373 P CA 1.411 64.238 63.100 -0.454 0.000 0.762 373 P CB 0.294 31.783 31.700 -0.352 0.000 0.764 374 G N 3.099 111.322 108.800 -0.963 0.000 2.267 374 G HA2 -0.357 3.605 3.960 0.003 0.000 0.257 374 G HA3 -0.357 3.605 3.960 0.003 0.000 0.257 374 G C 1.179 175.665 174.900 -0.690 0.000 0.998 374 G CA 0.439 44.683 45.100 -1.426 0.000 0.620 374 G HN 0.557 nan 8.290 nan 0.000 0.529 375 E N 0.778 120.678 120.200 -0.501 0.000 2.204 375 E HA 0.144 4.497 4.350 0.003 0.000 0.194 375 E C 2.720 179.182 176.600 -0.230 0.000 0.989 375 E CA 1.416 57.609 56.400 -0.345 0.000 0.824 375 E CB -0.339 29.183 29.700 -0.297 0.000 0.756 375 E HN 0.859 nan 8.360 nan 0.000 0.477 376 A N 0.793 123.496 122.820 -0.195 0.000 1.972 376 A HA -0.095 4.227 4.320 0.003 0.000 0.219 376 A C 2.368 179.890 177.584 -0.103 0.000 1.169 376 A CA 1.473 53.444 52.037 -0.109 0.000 0.635 376 A CB -1.058 17.900 19.000 -0.069 0.000 0.810 376 A HN 0.436 nan 8.150 nan 0.000 0.446 377 G N -1.456 107.254 108.800 -0.149 0.000 2.479 377 G HA2 0.202 4.164 3.960 0.003 0.000 0.220 377 G HA3 0.202 4.164 3.960 0.003 0.000 0.220 377 G C 1.363 176.207 174.900 -0.093 0.000 1.115 377 G CA 0.970 46.001 45.100 -0.114 0.000 0.757 377 G HN 1.735 nan 8.290 nan 0.000 0.560 378 G N 0.393 109.124 108.800 -0.115 0.000 2.157 378 G HA2 -0.313 3.649 3.960 0.003 0.000 0.248 378 G HA3 -0.313 3.649 3.960 0.003 0.000 0.248 378 G C 0.851 175.707 174.900 -0.075 0.000 0.979 378 G CA 0.760 45.831 45.100 -0.048 0.000 0.650 378 G HN 0.941 nan 8.290 nan 0.000 0.529 379 N N -0.054 118.508 118.700 -0.230 0.000 2.187 379 N HA 0.273 5.015 4.740 0.003 0.000 0.212 379 N C 0.245 175.428 175.510 -0.545 0.000 1.152 379 N CA -0.089 52.804 53.050 -0.261 0.000 0.872 379 N CB 0.447 38.862 38.487 -0.121 0.000 1.025 379 N HN 0.418 nan 8.380 nan 0.000 0.514 380 I N 1.359 121.458 120.570 -0.785 0.000 2.439 380 I HA 0.242 4.414 4.170 0.003 0.000 0.285 380 I C -0.086 175.589 176.117 -0.736 0.000 1.021 380 I CA -0.641 60.282 61.300 -0.629 0.000 1.091 380 I CB 1.381 39.131 38.000 -0.418 0.000 1.242 380 I HN 0.053 nan 8.210 nan 0.000 0.439 381 H N 3.266 122.278 119.070 -0.097 0.000 3.078 381 H HA 0.194 4.752 4.556 0.003 0.000 0.263 381 H C 0.221 175.505 175.328 -0.073 0.000 1.177 381 H CA 0.015 56.015 56.048 -0.079 0.000 1.128 381 H CB 0.988 30.719 29.762 -0.051 0.000 1.623 381 H HN 0.576 nan 8.280 nan 0.000 0.592 382 T N -2.145 112.390 114.554 -0.032 0.000 2.906 382 T HA 0.279 4.631 4.350 0.003 0.000 0.295 382 T C 0.940 175.562 174.700 -0.129 0.000 1.075 382 T CA -0.841 61.231 62.100 -0.046 0.000 1.005 382 T CB 2.268 71.126 68.868 -0.016 0.000 1.136 382 T HN -0.031 nan 8.240 nan 0.000 0.498 383 L N 1.836 122.978 121.223 -0.135 0.000 2.093 383 L HA 0.207 4.549 4.340 0.003 0.000 0.208 383 L C 2.731 179.519 176.870 -0.138 0.000 1.085 383 L CA 2.412 57.122 54.840 -0.217 0.000 0.755 383 L CB -1.330 40.617 42.059 -0.187 0.000 0.904 383 L HN 0.952 nan 8.230 nan 0.000 0.435 384 A N -0.300 122.481 122.820 -0.064 0.000 1.883 384 A HA -0.151 4.171 4.320 0.003 0.000 0.217 384 A C 2.375 179.925 177.584 -0.057 0.000 1.186 384 A CA 1.744 53.760 52.037 -0.035 0.000 0.624 384 A CB -1.694 17.300 19.000 -0.011 0.000 0.822 384 A HN 0.525 nan 8.150 nan 0.000 0.444 385 G N -0.589 108.163 108.800 -0.080 0.000 2.442 385 G HA2 0.026 3.988 3.960 0.003 0.000 0.219 385 G HA3 0.026 3.988 3.960 0.003 0.000 0.219 385 G C 0.949 175.776 174.900 -0.121 0.000 1.141 385 G CA 1.069 46.112 45.100 -0.095 0.000 0.763 385 G HN 0.378 nan 8.290 nan 0.000 0.554 389 Y N 2.064 122.265 120.300 -0.166 0.000 2.097 389 Y HA -0.341 4.211 4.550 0.003 0.000 0.282 389 Y C 2.670 178.433 175.900 -0.229 0.000 1.152 389 Y CA 2.800 60.786 58.100 -0.190 0.000 1.136 389 Y CB 0.052 38.377 38.460 -0.225 0.000 0.975 389 Y HN 0.224 nan 8.280 nan 0.000 0.498 390 Q N 0.118 119.802 119.800 -0.193 0.000 2.083 390 Q HA -0.033 4.309 4.340 0.003 0.000 0.198 390 Q C 1.614 177.407 176.000 -0.346 0.000 0.969 390 Q CA 2.052 57.599 55.803 -0.426 0.000 0.838 390 Q CB -0.181 28.015 28.738 -0.903 0.000 0.900 390 Q HN 0.636 nan 8.270 nan 0.000 0.436 391 L N -1.321 119.777 121.223 -0.208 0.000 2.731 391 L HA 0.452 4.794 4.340 0.003 0.000 0.240 391 L C 0.621 177.439 176.870 -0.086 0.000 1.120 391 L CA -0.020 54.756 54.840 -0.107 0.000 0.913 391 L CB 0.627 42.685 42.059 -0.003 0.000 1.213 391 L HN 0.308 nan 8.230 nan 0.000 0.515 392 G N -0.033 108.701 108.800 -0.110 0.000 2.541 392 G HA2 -0.161 3.801 3.960 0.003 0.000 0.686 392 G HA3 -0.161 3.801 3.960 0.003 0.000 0.686 392 G C 0.075 174.942 174.900 -0.054 0.000 1.286 392 G CA -0.756 44.292 45.100 -0.086 0.000 0.894 392 G HN -0.120 nan 8.290 nan 0.000 0.575 393 R N -0.960 119.512 120.500 -0.046 0.000 2.115 393 R HA 0.063 4.405 4.340 0.003 0.000 0.230 393 R C 1.415 177.705 176.300 -0.017 0.000 1.111 393 R CA 1.556 57.638 56.100 -0.030 0.000 0.976 393 R CB -0.459 29.824 30.300 -0.028 0.000 0.870 393 R HN 1.026 nan 8.270 nan 0.000 0.445 394 V N 3.266 123.171 119.914 -0.015 0.000 2.320 394 V HA 0.309 4.431 4.120 0.003 0.000 0.268 394 V C -2.439 173.656 176.094 0.002 0.000 1.021 394 V CA -2.165 60.132 62.300 -0.004 0.000 0.813 394 V CB 1.373 33.194 31.823 -0.003 0.000 1.054 394 V HN 0.031 nan 8.190 nan 0.000 0.444 395 P HA 0.383 nan 4.420 nan 0.000 0.272 395 P C -0.563 176.754 177.300 0.028 0.000 1.240 395 P CA 0.086 63.200 63.100 0.024 0.000 0.791 395 P CB 0.639 32.363 31.700 0.039 0.000 0.978 396 S N -0.488 115.233 115.700 0.036 0.000 2.568 396 S HA 0.438 4.910 4.470 0.003 0.000 0.302 396 S C -0.162 174.466 174.600 0.046 0.000 1.082 396 S CA -0.874 57.346 58.200 0.035 0.000 1.009 396 S CB 1.152 64.370 63.200 0.030 0.000 1.069 396 S HN 0.413 nan 8.310 nan 0.000 0.500 397 V N 0.930 120.869 119.914 0.041 0.000 2.901 397 V HA 0.354 4.476 4.120 0.003 0.000 0.307 397 V C 1.216 177.339 176.094 0.049 0.000 1.084 397 V CA 0.523 62.850 62.300 0.046 0.000 1.184 397 V CB -0.416 31.431 31.823 0.039 0.000 0.941 397 V HN 1.442 nan 8.190 nan 0.000 0.493 398 T N -0.445 114.143 114.554 0.056 0.000 8.650 398 T HA -0.253 4.099 4.350 0.003 0.000 0.321 398 T C 0.036 174.781 174.700 0.075 0.000 2.013 398 T CA 0.869 63.005 62.100 0.059 0.000 3.192 398 T CB -2.610 66.287 68.868 0.047 0.000 2.061 398 T HN 1.040 nan 8.240 nan 0.000 1.035 399 D N 2.245 122.694 120.400 0.082 0.000 2.525 399 D HA 0.526 5.168 4.640 0.003 0.000 0.235 399 D C 0.493 176.884 176.300 0.151 0.000 1.137 399 D CA 0.585 54.650 54.000 0.109 0.000 0.868 399 D CB 0.532 41.395 40.800 0.105 0.000 1.180 399 D HN 0.720 nan 8.370 nan 0.000 0.465 400 R N 1.642 122.257 120.500 0.191 0.000 2.643 400 R HA 0.526 4.868 4.340 0.003 0.000 0.269 400 R C -1.608 174.891 176.300 0.332 0.000 1.037 400 R CA -0.760 55.459 56.100 0.198 0.000 0.894 400 R CB 1.104 31.477 30.300 0.121 0.000 1.238 400 R HN 0.397 nan 8.270 nan 0.000 0.459 401 F N -0.540 119.529 119.950 0.197 0.000 2.668 401 F HA 0.562 5.090 4.527 0.002 0.000 0.309 401 F C -1.304 174.697 175.800 0.335 0.000 1.117 401 F CA -1.020 57.108 58.000 0.213 0.000 0.951 401 F CB 1.506 40.607 39.000 0.169 0.000 1.323 401 F HN 0.312 nan 8.300 nan 0.000 0.451 402 E N 1.090 121.548 120.200 0.429 0.000 2.191 402 E HA 0.336 4.688 4.350 0.003 0.000 0.274 402 E C -2.146 174.834 176.600 0.635 0.000 0.948 402 E CA -0.617 56.026 56.400 0.405 0.000 0.802 402 E CB 2.807 32.647 29.700 0.234 0.000 1.137 402 E HN 0.802 nan 8.360 nan 0.000 0.397 403 W N 4.195 125.787 121.300 0.485 0.000 3.036 403 W HA 0.208 4.871 4.660 0.004 0.000 0.337 403 W C -0.307 176.482 176.519 0.450 0.000 1.055 403 W CA -0.456 57.171 57.345 0.470 0.000 1.248 403 W CB 0.684 30.468 29.460 0.541 0.000 1.335 403 W HN 0.629 nan 8.180 nan 0.000 0.446 404 N N 4.342 122.753 118.700 -0.482 0.000 2.721 404 N HA -0.187 4.555 4.740 0.003 0.000 0.249 404 N C 0.800 176.283 175.510 -0.045 0.000 1.072 404 N CA 2.934 55.633 53.050 -0.585 0.000 0.710 404 N CB -1.105 36.398 38.487 -1.640 0.000 0.993 404 N HN 1.751 nan 8.380 nan 0.000 0.547 405 G N -2.898 105.950 108.800 0.081 0.000 2.175 405 G HA2 -0.274 3.688 3.960 0.003 0.000 0.244 405 G HA3 -0.274 3.688 3.960 0.003 0.000 0.244 405 G C 0.044 174.935 174.900 -0.014 0.000 0.982 405 G CA 0.256 45.414 45.100 0.096 0.000 0.641 405 G HN 0.412 nan 8.290 nan 0.000 0.527 406 F N 1.497 121.558 119.950 0.186 0.000 2.507 406 F HA 0.694 5.223 4.527 0.003 0.000 0.327 406 F C 0.787 176.623 175.800 0.059 0.000 1.068 406 F CA -0.187 57.835 58.000 0.036 0.000 0.965 406 F CB 2.237 41.204 39.000 -0.055 0.000 1.192 406 F HN 0.241 nan 8.300 nan 0.000 0.476 407 S N 1.141 116.873 115.700 0.054 0.000 2.578 407 S HA 0.811 5.283 4.470 0.003 0.000 0.301 407 S C -1.255 173.106 174.600 -0.399 0.000 1.091 407 S CA -0.651 57.557 58.200 0.012 0.000 1.032 407 S CB 1.344 64.678 63.200 0.223 0.000 1.064 407 S HN 0.387 nan 8.310 nan 0.000 0.508 408 F N 0.357 120.143 119.950 -0.273 0.000 2.579 408 F HA 0.523 5.052 4.527 0.002 0.000 0.325 408 F C 0.019 175.670 175.800 -0.248 0.000 1.162 408 F CA -0.458 57.331 58.000 -0.352 0.000 0.946 408 F CB 2.018 40.537 39.000 -0.802 0.000 1.211 408 F HN 0.786 nan 8.300 nan 0.000 0.447 409 E N 2.948 123.186 120.200 0.063 0.000 2.224 409 E HA 0.510 4.862 4.350 0.003 0.000 0.265 409 E C -1.418 175.240 176.600 0.097 0.000 0.878 409 E CA -0.774 55.674 56.400 0.081 0.000 0.759 409 E CB 2.064 31.804 29.700 0.068 0.000 1.164 409 E HN 0.414 nan 8.360 nan 0.000 0.414 410 V N 5.408 125.386 119.914 0.106 0.000 2.450 410 V HA -0.013 4.109 4.120 0.003 0.000 0.281 410 V C 1.162 177.300 176.094 0.074 0.000 1.019 410 V CA 0.390 62.745 62.300 0.092 0.000 1.062 410 V CB 0.598 32.473 31.823 0.087 0.000 0.979 410 V HN 0.680 nan 8.190 nan 0.000 0.477 411 V N 0.434 120.390 119.914 0.069 0.000 3.604 411 V HA 0.462 4.585 4.120 0.003 0.000 0.277 411 V C 0.225 176.349 176.094 0.050 0.000 1.399 411 V CA 0.478 62.812 62.300 0.058 0.000 1.034 411 V CB 0.606 32.464 31.823 0.058 0.000 0.824 411 V HN 0.773 nan 8.190 nan 0.000 0.439 415 R N -0.226 120.282 120.500 0.013 0.000 3.830 415 R HA -0.311 4.031 4.340 0.003 0.000 0.431 415 R C 1.475 177.782 176.300 0.011 0.000 0.243 415 R CA 2.593 58.699 56.100 0.011 0.000 1.371 415 R CB -1.710 28.595 30.300 0.009 0.000 0.946 415 R HN 0.505 nan 8.270 nan 0.000 0.585 416 T N -0.054 114.505 114.554 0.009 0.000 3.129 416 T HA 0.115 4.467 4.350 0.003 0.000 0.251 416 T C 0.770 175.476 174.700 0.009 0.000 1.117 416 T CA 0.312 62.416 62.100 0.007 0.000 1.034 416 T CB 0.016 68.886 68.868 0.004 0.000 0.968 416 T HN 0.377 nan 8.240 nan 0.000 0.526 417 R N 1.315 121.822 120.500 0.012 0.000 2.297 417 R HA 0.457 4.799 4.340 0.003 0.000 0.308 417 R C -0.988 175.324 176.300 0.020 0.000 1.029 417 R CA -0.553 55.555 56.100 0.014 0.000 0.929 417 R CB 0.924 31.233 30.300 0.015 0.000 1.046 417 R HN 0.103 nan 8.270 nan 0.000 0.461 418 V N 5.636 125.562 119.914 0.021 0.000 2.364 418 V HA -0.020 4.102 4.120 0.003 0.000 0.252 418 V C 0.667 176.782 176.094 0.035 0.000 1.075 418 V CA 0.359 62.678 62.300 0.031 0.000 1.033 418 V CB 0.677 32.518 31.823 0.031 0.000 1.116 418 V HN 0.870 nan 8.190 nan 0.000 0.488 419 D N 3.319 123.743 120.400 0.039 0.000 2.262 419 D HA 0.068 4.710 4.640 0.003 0.000 0.212 419 D C 0.812 177.143 176.300 0.052 0.000 0.964 419 D CA 0.762 54.786 54.000 0.040 0.000 0.875 419 D CB 0.475 41.296 40.800 0.035 0.000 0.996 419 D HN 0.440 nan 8.370 nan 0.000 0.497 420 K N -0.379 120.057 120.400 0.060 0.000 2.513 420 K HA 0.502 4.825 4.320 0.003 0.000 0.251 420 K C -1.874 174.779 176.600 0.088 0.000 0.939 420 K CA -0.541 55.791 56.287 0.076 0.000 0.793 420 K CB 1.348 33.890 32.500 0.070 0.000 1.241 420 K HN -0.131 nan 8.250 nan 0.000 0.431 421 I N 3.699 124.336 120.570 0.112 0.000 2.474 421 I HA 0.384 4.556 4.170 0.003 0.000 0.294 421 I C -0.983 175.214 176.117 0.134 0.000 1.005 421 I CA -0.850 60.526 61.300 0.127 0.000 1.113 421 I CB 1.679 39.774 38.000 0.158 0.000 1.289 421 I HN 0.503 nan 8.210 nan 0.000 0.436 422 L N 7.680 128.967 121.223 0.108 0.000 2.278 422 L HA 0.574 4.916 4.340 0.003 0.000 0.287 422 L C -0.705 176.197 176.870 0.054 0.000 1.072 422 L CA 0.084 54.982 54.840 0.097 0.000 0.819 422 L CB 0.693 42.796 42.059 0.074 0.000 1.176 422 L HN 0.379 nan 8.230 nan 0.000 0.435 423 V N 5.458 125.414 119.914 0.070 0.000 2.555 423 V HA 0.575 4.697 4.120 0.003 0.000 0.302 423 V C -0.422 175.652 176.094 -0.033 0.000 1.038 423 V CA -0.612 61.623 62.300 -0.108 0.000 0.887 423 V CB 1.619 33.352 31.823 -0.149 0.000 0.991 423 V HN 0.819 nan 8.190 nan 0.000 0.434 424 Q N 3.175 122.867 119.800 -0.180 0.000 2.268 424 Q HA 0.450 4.792 4.340 0.003 0.000 0.266 424 Q C -0.923 174.738 176.000 -0.565 0.000 1.006 424 Q CA -0.729 54.922 55.803 -0.253 0.000 0.824 424 Q CB 2.217 30.774 28.738 -0.301 0.000 1.306 424 Q HN 0.760 nan 8.270 nan 0.000 0.424 425 R N 2.563 122.712 120.500 -0.585 0.000 2.265 425 R HA 0.201 4.543 4.340 0.003 0.000 0.314 425 R C -0.208 175.617 176.300 -0.793 0.000 1.053 425 R CA -0.139 55.335 56.100 -1.044 0.000 0.931 425 R CB 0.549 30.222 30.300 -1.044 0.000 1.024 425 R HN 0.694 nan 8.270 nan 0.000 0.457 426 H N 3.824 122.679 119.070 -0.359 0.000 2.537 426 H HA 0.100 4.657 4.556 0.003 0.000 0.295 426 H C -0.486 174.836 175.328 -0.011 0.000 1.054 426 H CA 0.068 56.036 56.048 -0.132 0.000 1.156 426 H CB -0.108 29.612 29.762 -0.069 0.000 1.468 426 H HN 0.671 nan 8.280 nan 0.000 0.551 427 H N 0.000 118.997 119.070 -0.121 0.000 2.539 427 H HA 0.000 4.558 4.556 0.003 0.000 0.296 427 H CA 0.000 56.002 56.048 -0.077 0.000 1.023 427 H CB 0.000 29.720 29.762 -0.071 0.000 1.292 427 H HN 0.000 nan 8.280 nan 0.000 0.496