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_B DATA FIRST_RESID 341 DATA SEQUENCE DEIVQREDGS WLVDGXVSLD RFREFFELEA PLPGEAGGNI HTLAGVXLYQ DATA SEQUENCE LGRVPSVTDR FEWNGFSFEV VDXDRTRVDK ILVQRH 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 0.000 176.235 176.300 -0.108 0.000 2.045 341 D CA 0.000 53.914 54.000 -0.143 0.000 0.868 341 D CB 0.000 40.511 40.800 -0.482 0.000 0.688 342 E N 1.968 122.117 120.200 -0.085 0.000 2.528 342 E HA 0.436 4.784 4.350 -0.003 0.000 0.237 342 E C 0.283 176.876 176.600 -0.011 0.000 1.408 342 E CA 0.389 56.774 56.400 -0.025 0.000 1.571 342 E CB -0.215 29.486 29.700 0.001 0.000 1.395 342 E HN 0.461 nan 8.360 nan 0.000 0.438 343 I N -1.367 119.183 120.570 -0.033 0.000 2.827 343 I HA 0.621 4.790 4.170 -0.003 0.000 0.298 343 I C -0.754 175.523 176.117 0.266 0.000 1.235 343 I CA -1.076 60.269 61.300 0.074 0.000 1.021 343 I CB 2.057 nan 38.000 nan 0.000 1.259 343 I HN -0.133 nan 8.210 nan 0.000 0.427 344 V N 3.792 123.908 119.914 0.337 0.000 2.656 344 V HA 0.588 4.707 4.120 -0.003 0.000 0.307 344 V C -0.162 175.946 176.094 0.025 0.000 1.051 344 V CA -0.839 61.591 62.300 0.216 0.000 0.893 344 V CB 1.589 33.465 31.823 0.087 0.000 0.999 344 V HN 1.010 nan 8.190 nan 0.000 0.426 345 Q N 3.736 123.300 119.800 -0.393 0.000 2.274 345 Q HA 0.462 4.800 4.340 -0.003 0.000 0.256 345 Q C -0.131 175.604 176.000 -0.441 0.000 0.927 345 Q CA -0.525 54.725 55.803 -0.922 0.000 0.939 345 Q CB 1.026 28.833 28.738 -1.552 0.000 1.201 345 Q HN 0.651 nan 8.270 nan 0.000 0.426 346 R N 2.256 122.538 120.500 -0.363 0.000 2.583 346 R HA 0.073 4.412 4.340 -0.003 0.000 0.268 346 R C 0.832 177.017 176.300 -0.192 0.000 1.101 346 R CA -0.314 55.666 56.100 -0.201 0.000 1.180 346 R CB 0.498 30.719 30.300 -0.130 0.000 1.128 346 R HN 0.747 nan 8.270 nan 0.000 0.568 347 E N 0.972 121.100 120.200 -0.120 0.000 2.160 347 E HA -0.212 4.136 4.350 -0.003 0.000 0.195 347 E C 0.763 177.309 176.600 -0.089 0.000 0.991 347 E CA 1.503 57.846 56.400 -0.094 0.000 0.810 347 E CB -0.006 29.657 29.700 -0.062 0.000 0.742 347 E HN 0.575 nan 8.360 nan 0.000 0.466 348 D N -1.048 119.300 120.400 -0.086 0.000 2.328 348 D HA 0.035 4.674 4.640 -0.003 0.000 0.221 348 D C 1.272 177.525 176.300 -0.078 0.000 1.072 348 D CA 0.699 54.659 54.000 -0.066 0.000 0.850 348 D CB 0.482 41.257 40.800 -0.043 0.000 0.922 348 D HN 0.220 nan 8.370 nan 0.000 0.516 349 G N 0.230 108.948 108.800 -0.136 0.000 2.234 349 G HA2 -0.287 3.672 3.960 -0.003 0.000 0.235 349 G HA3 -0.287 3.672 3.960 -0.003 0.000 0.235 349 G C 0.496 175.275 174.900 -0.202 0.000 0.997 349 G CA 0.327 45.336 45.100 -0.152 0.000 0.623 349 G HN 0.804 nan 8.290 nan 0.000 0.514 350 S N -0.711 114.900 115.700 -0.148 0.000 2.608 350 S HA 0.610 5.078 4.470 -0.003 0.000 0.261 350 S C -0.336 174.162 174.600 -0.170 0.000 1.314 350 S CA 0.083 58.257 58.200 -0.043 0.000 0.992 350 S CB 0.987 64.183 63.200 -0.006 0.000 0.935 350 S HN 0.621 nan 8.310 nan 0.000 0.564 351 W N 0.124 121.461 121.300 0.061 0.000 2.739 351 W HA 0.553 5.214 4.660 0.001 0.000 0.331 351 W C -1.029 175.523 176.519 0.056 0.000 1.049 351 W CA -0.856 56.539 57.345 0.084 0.000 1.234 351 W CB 1.302 30.865 29.460 0.171 0.000 1.404 351 W HN 0.494 nan 8.180 nan 0.000 0.477 352 L N 4.225 125.593 121.223 0.242 0.000 2.261 352 L HA 0.494 4.833 4.340 -0.003 0.000 0.289 352 L C -0.294 176.691 176.870 0.191 0.000 1.059 352 L CA -0.720 54.222 54.840 0.170 0.000 0.816 352 L CB 0.138 42.256 42.059 0.099 0.000 1.191 352 L HN 0.097 nan 8.230 nan 0.000 0.431 353 V N 2.341 122.361 119.914 0.178 0.000 2.448 353 V HA 0.221 4.339 4.120 -0.003 0.000 0.295 353 V C 0.024 176.186 176.094 0.113 0.000 1.025 353 V CA -0.849 61.547 62.300 0.161 0.000 0.859 353 V CB 1.985 33.942 31.823 0.223 0.000 0.988 353 V HN 0.623 nan 8.190 nan 0.000 0.431 354 D N 3.103 123.554 120.400 0.084 0.000 2.455 354 D HA 0.165 4.804 4.640 -0.003 0.000 0.241 354 D C 0.640 176.973 176.300 0.056 0.000 1.138 354 D CA 0.485 54.521 54.000 0.061 0.000 0.877 354 D CB 1.918 42.745 40.800 0.045 0.000 1.187 354 D HN 0.703 nan 8.370 nan 0.000 0.451 358 S N 4.742 120.475 115.700 0.055 0.000 2.576 358 S HA 0.487 4.956 4.470 -0.003 0.000 0.276 358 S C 1.103 175.752 174.600 0.081 0.000 1.339 358 S CA -0.436 57.799 58.200 0.057 0.000 1.039 358 S CB 0.858 64.093 63.200 0.058 0.000 0.902 358 S HN 0.636 nan 8.310 nan 0.000 0.516 359 L N 1.016 122.260 121.223 0.035 0.000 2.083 359 L HA -0.089 4.249 4.340 -0.003 0.000 0.209 359 L C 2.158 179.101 176.870 0.121 0.000 1.083 359 L CA 1.315 56.173 54.840 0.029 0.000 0.752 359 L CB -0.778 41.220 42.059 -0.101 0.000 0.899 359 L HN 0.627 nan 8.230 nan 0.000 0.433 360 D N 0.093 120.547 120.400 0.089 0.000 2.116 360 D HA -0.216 4.423 4.640 -0.003 0.000 0.193 360 D C 2.293 178.661 176.300 0.112 0.000 0.998 360 D CA 1.294 55.349 54.000 0.091 0.000 0.836 360 D CB -0.089 40.752 40.800 0.069 0.000 0.951 360 D HN 0.146 nan 8.370 nan 0.000 0.449 361 R N -0.884 119.683 120.500 0.112 0.000 2.092 361 R HA -0.078 4.261 4.340 -0.003 0.000 0.231 361 R C 2.261 178.649 176.300 0.146 0.000 1.119 361 R CA 0.655 56.817 56.100 0.103 0.000 0.970 361 R CB -0.447 29.897 30.300 0.072 0.000 0.864 361 R HN 0.142 nan 8.270 nan 0.000 0.440 362 F N 1.206 121.187 119.950 0.052 0.000 2.095 362 F HA -0.230 4.296 4.527 -0.003 0.000 0.298 362 F C 2.125 178.052 175.800 0.212 0.000 1.104 362 F CA 1.760 59.834 58.000 0.123 0.000 1.232 362 F CB 0.006 39.055 39.000 0.082 0.000 0.987 362 F HN -0.066 nan 8.300 nan 0.000 0.475 363 R N -0.053 120.658 120.500 0.352 0.000 2.075 363 R HA -0.180 4.158 4.340 -0.003 0.000 0.232 363 R C 2.267 178.642 176.300 0.125 0.000 1.126 363 R CA 1.560 57.813 56.100 0.255 0.000 0.963 363 R CB -0.641 29.802 30.300 0.238 0.000 0.858 363 R HN 0.480 nan 8.270 nan 0.000 0.435 364 E N 0.523 120.776 120.200 0.089 0.000 2.077 364 E HA -0.233 4.115 4.350 -0.003 0.000 0.193 364 E C 1.700 178.269 176.600 -0.052 0.000 0.989 364 E CA 1.155 57.570 56.400 0.025 0.000 0.800 364 E CB -0.176 29.542 29.700 0.030 0.000 0.746 364 E HN 0.254 nan 8.360 nan 0.000 0.452 365 F N 0.079 119.872 119.950 -0.263 0.000 2.075 365 F HA -0.150 4.375 4.527 -0.003 0.000 0.297 365 F C 1.526 176.955 175.800 -0.618 0.000 1.113 365 F CA 1.612 59.293 58.000 -0.531 0.000 1.218 365 F CB -0.174 38.333 39.000 -0.823 0.000 0.984 365 F HN 0.030 nan 8.300 nan 0.000 0.472 366 F N 0.745 120.612 119.950 -0.139 0.000 2.797 366 F HA 0.131 4.656 4.527 -0.003 0.000 0.302 366 F C 0.566 176.345 175.800 -0.035 0.000 1.130 366 F CA 0.299 58.226 58.000 -0.122 0.000 1.387 366 F CB -0.868 37.992 39.000 -0.233 0.000 1.107 366 F HN -0.018 nan 8.300 nan 0.000 0.577 367 E N 1.075 121.303 120.200 0.046 0.000 2.252 367 E HA -0.208 4.140 4.350 -0.003 0.000 0.199 367 E C -0.756 175.917 176.600 0.122 0.000 1.352 367 E CA 0.048 56.479 56.400 0.051 0.000 0.682 367 E CB -1.689 28.015 29.700 0.008 0.000 1.142 367 E HN 0.382 nan 8.360 nan 0.000 0.367 368 L N -0.445 120.870 121.223 0.153 0.000 2.286 368 L HA 0.459 4.797 4.340 -0.003 0.000 0.265 368 L C 1.239 178.205 176.870 0.161 0.000 1.012 368 L CA -0.693 54.259 54.840 0.186 0.000 0.818 368 L CB 1.415 43.642 42.059 0.280 0.000 1.337 368 L HN 0.036 nan 8.230 nan 0.000 0.438 369 E N 0.271 120.567 120.200 0.160 0.000 2.441 369 E HA 0.228 4.576 4.350 -0.003 0.000 0.207 369 E C 0.168 176.863 176.600 0.158 0.000 0.803 369 E CA -0.147 56.331 56.400 0.130 0.000 1.240 369 E CB 0.700 30.455 29.700 0.091 0.000 1.233 369 E HN 0.659 nan 8.360 nan 0.000 0.590 370 A N 3.718 126.662 122.820 0.208 0.000 2.567 370 A HA 0.126 4.444 4.320 -0.003 0.000 0.240 370 A C -2.181 175.602 177.584 0.331 0.000 1.053 370 A CA -0.784 51.419 52.037 0.276 0.000 0.755 370 A CB -0.424 18.768 19.000 0.319 0.000 0.978 370 A HN -0.035 nan 8.150 nan 0.000 0.507 371 P HA 0.256 nan 4.420 nan 0.000 0.271 371 P C -0.499 176.755 177.300 -0.077 0.000 1.216 371 P CA -0.266 62.855 63.100 0.035 0.000 0.776 371 P CB 0.508 32.188 31.700 -0.034 0.000 0.881 372 L N 5.131 126.079 121.223 -0.458 0.000 2.472 372 L HA 0.281 4.620 4.340 -0.003 0.000 0.260 372 L C -1.850 174.574 176.870 -0.743 0.000 1.209 372 L CA -1.443 52.759 54.840 -1.063 0.000 0.817 372 L CB -1.015 40.385 42.059 -1.098 0.000 1.106 372 L HN 0.303 nan 8.230 nan 0.000 0.479 373 P HA 0.099 nan 4.420 nan 0.000 0.261 373 P C 0.654 177.510 177.300 -0.741 0.000 1.183 373 P CA 1.239 64.037 63.100 -0.502 0.000 0.761 373 P CB 0.456 31.937 31.700 -0.364 0.000 0.785 374 G N 2.749 110.924 108.800 -1.042 0.000 2.241 374 G HA2 -0.334 3.624 3.960 -0.003 0.000 0.244 374 G HA3 -0.334 3.624 3.960 -0.003 0.000 0.244 374 G C 1.189 175.615 174.900 -0.791 0.000 0.998 374 G CA 0.402 44.500 45.100 -1.670 0.000 0.621 374 G HN 0.539 nan 8.290 nan 0.000 0.519 375 E N 0.635 120.497 120.200 -0.564 0.000 2.110 375 E HA 0.065 4.414 4.350 -0.003 0.000 0.193 375 E C 2.817 179.234 176.600 -0.305 0.000 0.988 375 E CA 1.600 57.757 56.400 -0.405 0.000 0.804 375 E CB -0.325 29.166 29.700 -0.348 0.000 0.745 375 E HN 0.865 nan 8.360 nan 0.000 0.458 376 A N 0.640 123.306 122.820 -0.257 0.000 1.978 376 A HA -0.131 4.187 4.320 -0.003 0.000 0.220 376 A C 2.376 179.869 177.584 -0.151 0.000 1.170 376 A CA 1.590 53.528 52.037 -0.165 0.000 0.636 376 A CB -1.160 17.771 19.000 -0.116 0.000 0.810 376 A HN 0.447 nan 8.150 nan 0.000 0.448 377 G N -1.588 107.096 108.800 -0.193 0.000 2.479 377 G HA2 0.162 4.120 3.960 -0.003 0.000 0.220 377 G HA3 0.162 4.120 3.960 -0.003 0.000 0.220 377 G C 1.436 176.267 174.900 -0.116 0.000 1.115 377 G CA 1.235 46.255 45.100 -0.133 0.000 0.757 377 G HN 1.752 nan 8.290 nan 0.000 0.560 378 G N -0.335 108.369 108.800 -0.161 0.000 2.217 378 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.246 378 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.246 378 G C 0.952 175.776 174.900 -0.126 0.000 0.990 378 G CA 0.647 45.666 45.100 -0.135 0.000 0.627 378 G HN 0.606 nan 8.290 nan 0.000 0.522 379 N N -0.171 118.453 118.700 -0.127 0.000 2.422 379 N HA 0.349 5.087 4.740 -0.003 0.000 0.181 379 N C 0.443 175.902 175.510 -0.085 0.000 1.080 379 N CA 0.294 53.311 53.050 -0.054 0.000 0.893 379 N CB 0.540 39.006 38.487 -0.035 0.000 0.973 379 N HN 0.470 nan 8.380 nan 0.000 0.456 380 I N 0.195 120.585 120.570 -0.301 0.000 2.433 380 I HA 0.182 4.351 4.170 -0.003 0.000 0.292 380 I C 0.113 175.919 176.117 -0.517 0.000 1.001 380 I CA -0.538 60.589 61.300 -0.287 0.000 1.119 380 I CB 1.448 39.280 38.000 -0.280 0.000 1.289 380 I HN 0.192 nan 8.210 nan 0.000 0.438 381 H N 2.888 121.897 119.070 -0.103 0.000 3.535 381 H HA 0.153 4.708 4.556 -0.003 0.000 0.260 381 H C 0.207 175.485 175.328 -0.084 0.000 1.173 381 H CA 0.122 56.118 56.048 -0.085 0.000 1.168 381 H CB 1.322 31.050 29.762 -0.056 0.000 1.568 381 H HN 0.624 nan 8.280 nan 0.000 0.602 382 T N -1.955 112.594 114.554 -0.008 0.000 2.916 382 T HA 0.261 4.609 4.350 -0.003 0.000 0.292 382 T C 0.962 175.589 174.700 -0.122 0.000 1.064 382 T CA -0.783 61.294 62.100 -0.038 0.000 1.011 382 T CB 2.264 71.129 68.868 -0.006 0.000 1.152 382 T HN -0.059 nan 8.240 nan 0.000 0.510 383 L N 1.774 122.920 121.223 -0.128 0.000 2.046 383 L HA 0.187 4.525 4.340 -0.003 0.000 0.208 383 L C 2.811 179.607 176.870 -0.123 0.000 1.077 383 L CA 2.510 57.232 54.840 -0.196 0.000 0.747 383 L CB -1.417 40.549 42.059 -0.156 0.000 0.896 383 L HN 0.960 nan 8.230 nan 0.000 0.432 384 A N -0.609 122.178 122.820 -0.056 0.000 1.940 384 A HA -0.129 4.189 4.320 -0.003 0.000 0.219 384 A C 2.348 179.909 177.584 -0.038 0.000 1.176 384 A CA 1.641 53.663 52.037 -0.025 0.000 0.631 384 A CB -1.573 17.424 19.000 -0.004 0.000 0.814 384 A HN 0.532 nan 8.150 nan 0.000 0.446 385 G N -0.578 108.187 108.800 -0.058 0.000 2.418 385 G HA2 0.055 4.013 3.960 -0.003 0.000 0.217 385 G HA3 0.055 4.013 3.960 -0.003 0.000 0.217 385 G C 0.963 175.813 174.900 -0.084 0.000 1.158 385 G CA 0.998 46.061 45.100 -0.060 0.000 0.771 385 G HN 0.347 nan 8.290 nan 0.000 0.545 389 Y N 1.951 122.164 120.300 -0.144 0.000 2.145 389 Y HA -0.278 4.270 4.550 -0.003 0.000 0.286 389 Y C 2.585 178.354 175.900 -0.219 0.000 1.145 389 Y CA 2.672 60.669 58.100 -0.172 0.000 1.148 389 Y CB 0.164 38.502 38.460 -0.203 0.000 0.981 389 Y HN 0.217 nan 8.280 nan 0.000 0.507 390 Q N 0.094 119.783 119.800 -0.186 0.000 2.187 390 Q HA 0.035 4.373 4.340 -0.003 0.000 0.199 390 Q C 1.313 177.112 176.000 -0.336 0.000 0.957 390 Q CA 1.741 57.291 55.803 -0.423 0.000 0.857 390 Q CB -0.064 28.129 28.738 -0.907 0.000 0.929 390 Q HN 0.628 nan 8.270 nan 0.000 0.453 391 L N -0.946 120.166 121.223 -0.185 0.000 2.858 391 L HA 0.469 4.807 4.340 -0.003 0.000 0.251 391 L C 0.473 177.298 176.870 -0.074 0.000 1.149 391 L CA -0.078 54.711 54.840 -0.085 0.000 0.955 391 L CB 0.773 42.850 42.059 0.029 0.000 1.289 391 L HN 0.303 nan 8.230 nan 0.000 0.542 392 G N 0.135 108.872 108.800 -0.106 0.000 2.663 392 G HA2 -0.179 3.780 3.960 -0.003 0.000 0.686 392 G HA3 -0.179 3.780 3.960 -0.003 0.000 0.686 392 G C 0.121 174.992 174.900 -0.049 0.000 1.288 392 G CA -0.749 44.300 45.100 -0.084 0.000 0.836 392 G HN -0.055 nan 8.290 nan 0.000 0.584 393 R N -0.894 119.581 120.500 -0.041 0.000 2.115 393 R HA 0.099 4.438 4.340 -0.003 0.000 0.226 393 R C 1.412 177.705 176.300 -0.012 0.000 1.100 393 R CA 1.386 57.472 56.100 -0.024 0.000 0.980 393 R CB -0.566 29.720 30.300 -0.023 0.000 0.875 393 R HN 0.982 nan 8.270 nan 0.000 0.445 394 V N 3.961 123.869 119.914 -0.011 0.000 2.320 394 V HA 0.287 4.406 4.120 -0.003 0.000 0.268 394 V C -2.326 173.771 176.094 0.004 0.000 1.021 394 V CA -2.124 60.175 62.300 -0.001 0.000 0.813 394 V CB 1.382 33.205 31.823 -0.000 0.000 1.054 394 V HN 0.060 nan 8.190 nan 0.000 0.444 395 P HA 0.424 nan 4.420 nan 0.000 0.275 395 P C -0.497 176.820 177.300 0.028 0.000 1.266 395 P CA -0.114 63.001 63.100 0.024 0.000 0.793 395 P CB 0.738 32.463 31.700 0.041 0.000 1.074 396 S N -0.766 114.955 115.700 0.035 0.000 2.532 396 S HA 0.412 4.880 4.470 -0.003 0.000 0.301 396 S C -0.196 174.430 174.600 0.043 0.000 1.083 396 S CA -0.856 57.364 58.200 0.033 0.000 1.025 396 S CB 1.236 64.454 63.200 0.029 0.000 1.056 396 S HN 0.446 nan 8.310 nan 0.000 0.494 397 V N 1.432 121.369 119.914 0.038 0.000 2.720 397 V HA 0.316 4.435 4.120 -0.003 0.000 0.307 397 V C 1.080 177.201 176.094 0.044 0.000 1.071 397 V CA 0.730 63.055 62.300 0.041 0.000 1.199 397 V CB -0.569 31.275 31.823 0.034 0.000 0.900 397 V HN 1.448 nan 8.190 nan 0.000 0.494 398 T N 0.166 114.751 114.554 0.050 0.000 6.445 398 T HA -0.231 4.118 4.350 -0.003 0.000 0.280 398 T C -0.022 174.719 174.700 0.068 0.000 2.174 398 T CA 0.716 62.848 62.100 0.053 0.000 3.648 398 T CB -2.622 66.271 68.868 0.043 0.000 1.091 398 T HN 1.025 nan 8.240 nan 0.000 1.002 399 D N 2.055 122.501 120.400 0.077 0.000 2.488 399 D HA 0.589 5.227 4.640 -0.003 0.000 0.238 399 D C 0.463 176.849 176.300 0.143 0.000 1.138 399 D CA 0.445 54.507 54.000 0.104 0.000 0.873 399 D CB 0.608 41.469 40.800 0.101 0.000 1.183 399 D HN 0.659 nan 8.370 nan 0.000 0.458 400 R N 1.552 122.163 120.500 0.184 0.000 2.643 400 R HA 0.520 4.859 4.340 -0.003 0.000 0.269 400 R C -1.499 174.994 176.300 0.321 0.000 1.037 400 R CA -0.729 55.480 56.100 0.181 0.000 0.894 400 R CB 1.110 31.480 30.300 0.116 0.000 1.238 400 R HN 0.423 nan 8.270 nan 0.000 0.459 401 F N -0.452 119.621 119.950 0.206 0.000 2.715 401 F HA 0.613 5.139 4.527 -0.002 0.000 0.318 401 F C -1.312 174.698 175.800 0.350 0.000 1.141 401 F CA -1.088 57.044 58.000 0.220 0.000 0.950 401 F CB 1.264 40.365 39.000 0.168 0.000 1.374 401 F HN 0.208 nan 8.300 nan 0.000 0.477 402 E N 0.505 121.030 120.200 0.541 0.000 2.195 402 E HA 0.329 4.677 4.350 -0.003 0.000 0.271 402 E C -2.162 174.879 176.600 0.735 0.000 0.923 402 E CA -0.295 56.410 56.400 0.507 0.000 0.790 402 E CB 2.849 32.752 29.700 0.338 0.000 1.155 402 E HN 0.838 nan 8.360 nan 0.000 0.402 403 W N 3.316 124.933 121.300 0.529 0.000 3.544 403 W HA 0.202 4.860 4.660 -0.003 0.000 0.326 403 W C -0.333 176.460 176.519 0.457 0.000 1.137 403 W CA -0.476 57.153 57.345 0.473 0.000 1.252 403 W CB 0.706 30.459 29.460 0.488 0.000 1.302 403 W HN 0.595 nan 8.180 nan 0.000 0.467 404 N N 4.238 122.644 118.700 -0.490 0.000 2.725 404 N HA -0.170 4.568 4.740 -0.003 0.000 0.251 404 N C 0.840 176.278 175.510 -0.119 0.000 1.031 404 N CA 2.951 55.613 53.050 -0.647 0.000 0.720 404 N CB -1.059 36.370 38.487 -1.764 0.000 0.930 404 N HN 1.779 nan 8.380 nan 0.000 0.543 405 G N -2.241 106.578 108.800 0.031 0.000 2.162 405 G HA2 -0.299 3.660 3.960 -0.003 0.000 0.260 405 G HA3 -0.299 3.660 3.960 -0.003 0.000 0.260 405 G C 0.048 174.856 174.900 -0.152 0.000 0.976 405 G CA 0.433 45.549 45.100 0.028 0.000 0.655 405 G HN 0.459 nan 8.290 nan 0.000 0.533 406 F N 1.117 121.059 119.950 -0.014 0.000 2.522 406 F HA 0.678 5.204 4.527 -0.003 0.000 0.324 406 F C 0.737 176.445 175.800 -0.153 0.000 1.077 406 F CA -0.249 57.599 58.000 -0.254 0.000 0.944 406 F CB 2.267 41.142 39.000 -0.207 0.000 1.175 406 F HN 0.238 nan 8.300 nan 0.000 0.468 407 S N 1.412 116.968 115.700 -0.241 0.000 2.549 407 S HA 0.786 5.255 4.470 -0.003 0.000 0.297 407 S C -1.205 173.088 174.600 -0.512 0.000 1.115 407 S CA -0.604 57.527 58.200 -0.115 0.000 1.059 407 S CB 0.992 64.244 63.200 0.086 0.000 1.046 407 S HN 0.392 nan 8.310 nan 0.000 0.506 408 F N 0.617 120.374 119.950 -0.321 0.000 2.518 408 F HA 0.570 5.096 4.527 -0.002 0.000 0.323 408 F C 0.219 175.848 175.800 -0.284 0.000 1.129 408 F CA -0.556 57.213 58.000 -0.385 0.000 0.920 408 F CB 1.939 40.470 39.000 -0.782 0.000 1.160 408 F HN 0.764 nan 8.300 nan 0.000 0.440 409 E N 2.531 122.747 120.200 0.027 0.000 2.256 409 E HA 0.516 4.864 4.350 -0.003 0.000 0.268 409 E C -1.528 175.119 176.600 0.078 0.000 0.877 409 E CA -0.819 55.615 56.400 0.056 0.000 0.757 409 E CB 2.266 31.991 29.700 0.043 0.000 1.183 409 E HN 0.429 nan 8.360 nan 0.000 0.418 410 V N 5.351 125.319 119.914 0.090 0.000 2.446 410 V HA 0.006 4.125 4.120 -0.003 0.000 0.276 410 V C 1.160 177.291 176.094 0.062 0.000 1.030 410 V CA 0.304 62.652 62.300 0.080 0.000 1.033 410 V CB 0.637 32.508 31.823 0.080 0.000 0.993 410 V HN 0.673 nan 8.190 nan 0.000 0.477 411 V N 0.735 120.683 119.914 0.057 0.000 3.645 411 V HA 0.445 4.564 4.120 -0.003 0.000 0.275 411 V C 0.258 176.377 176.094 0.041 0.000 1.356 411 V CA 0.658 62.986 62.300 0.047 0.000 1.051 411 V CB 0.561 32.411 31.823 0.045 0.000 0.828 411 V HN 0.785 nan 8.190 nan 0.000 0.441 415 R N -0.339 120.168 120.500 0.011 0.000 3.883 415 R HA -0.288 4.050 4.340 -0.003 0.000 0.407 415 R C 1.328 177.634 176.300 0.010 0.000 0.242 415 R CA 2.359 58.464 56.100 0.009 0.000 1.306 415 R CB -1.762 28.542 30.300 0.007 0.000 0.973 415 R HN 0.487 nan 8.270 nan 0.000 0.574 416 T N 0.029 114.588 114.554 0.008 0.000 3.107 416 T HA 0.117 4.466 4.350 -0.003 0.000 0.249 416 T C 0.819 175.525 174.700 0.010 0.000 1.096 416 T CA 0.331 62.436 62.100 0.008 0.000 1.012 416 T CB 0.013 68.883 68.868 0.005 0.000 0.977 416 T HN 0.395 nan 8.240 nan 0.000 0.527 417 R N 1.394 121.900 120.500 0.011 0.000 2.340 417 R HA 0.416 4.755 4.340 -0.003 0.000 0.300 417 R C -0.899 175.412 176.300 0.018 0.000 1.069 417 R CA -0.488 55.620 56.100 0.013 0.000 0.984 417 R CB 0.735 31.043 30.300 0.013 0.000 1.003 417 R HN 0.103 nan 8.270 nan 0.000 0.459 418 V N 5.739 125.665 119.914 0.020 0.000 2.326 418 V HA -0.017 4.102 4.120 -0.003 0.000 0.249 418 V C 0.706 176.818 176.094 0.030 0.000 1.114 418 V CA 0.288 62.605 62.300 0.029 0.000 1.028 418 V CB 0.575 32.417 31.823 0.031 0.000 1.170 418 V HN 0.877 nan 8.190 nan 0.000 0.494 419 D N 3.112 123.531 120.400 0.032 0.000 2.183 419 D HA 0.028 4.666 4.640 -0.003 0.000 0.205 419 D C 0.883 177.208 176.300 0.041 0.000 0.962 419 D CA 0.899 54.919 54.000 0.032 0.000 0.849 419 D CB 0.449 41.266 40.800 0.028 0.000 0.978 419 D HN 0.435 nan 8.370 nan 0.000 0.488 420 K N -0.436 119.993 120.400 0.048 0.000 2.501 420 K HA 0.516 4.835 4.320 -0.003 0.000 0.252 420 K C -1.852 174.791 176.600 0.071 0.000 0.934 420 K CA -0.537 55.786 56.287 0.060 0.000 0.797 420 K CB 1.389 33.922 32.500 0.054 0.000 1.270 420 K HN -0.117 nan 8.250 nan 0.000 0.431 421 I N 3.721 124.345 120.570 0.090 0.000 2.474 421 I HA 0.377 4.545 4.170 -0.003 0.000 0.294 421 I C -0.957 175.225 176.117 0.109 0.000 1.005 421 I CA -0.906 60.457 61.300 0.105 0.000 1.113 421 I CB 1.741 39.822 38.000 0.135 0.000 1.289 421 I HN 0.509 nan 8.210 nan 0.000 0.436 422 L N 7.859 129.132 121.223 0.082 0.000 2.278 422 L HA 0.537 4.876 4.340 -0.003 0.000 0.287 422 L C -0.700 176.184 176.870 0.022 0.000 1.072 422 L CA 0.108 54.989 54.840 0.069 0.000 0.819 422 L CB 0.700 42.786 42.059 0.044 0.000 1.176 422 L HN 0.362 nan 8.230 nan 0.000 0.435 423 V N 5.203 125.151 119.914 0.056 0.000 2.513 423 V HA 0.592 4.710 4.120 -0.003 0.000 0.299 423 V C -0.477 175.626 176.094 0.015 0.000 1.035 423 V CA -0.611 61.643 62.300 -0.076 0.000 0.889 423 V CB 1.640 33.469 31.823 0.011 0.000 0.988 423 V HN 0.827 nan 8.190 nan 0.000 0.440 424 Q N 3.460 123.174 119.800 -0.144 0.000 2.263 424 Q HA 0.422 4.761 4.340 -0.003 0.000 0.266 424 Q C -0.807 174.907 176.000 -0.477 0.000 1.002 424 Q CA -0.538 55.167 55.803 -0.162 0.000 0.790 424 Q CB 1.728 30.374 28.738 -0.154 0.000 1.272 424 Q HN 0.732 nan 8.270 nan 0.000 0.435 425 R N 4.076 124.282 120.500 -0.491 0.000 2.234 425 R HA 0.283 4.622 4.340 -0.003 0.000 0.324 425 R C -0.584 175.310 176.300 -0.676 0.000 1.054 425 R CA -0.161 55.353 56.100 -0.976 0.000 0.912 425 R CB 0.425 30.264 30.300 -0.769 0.000 1.030 425 R HN 0.757 nan 8.270 nan 0.000 0.455 426 H N 0.000 118.850 119.070 -0.367 0.000 2.539 426 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 426 H CA 0.000 55.925 56.048 -0.205 0.000 1.023 426 H CB 0.000 29.680 29.762 -0.137 0.000 1.292 426 H HN 0.000 nan 8.280 nan 0.000 0.496