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_F 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 0.000 176.174 176.300 -0.209 0.000 2.045 341 D CA 0.000 53.797 54.000 -0.339 0.000 0.868 341 D CB 0.000 40.282 40.800 -0.863 0.000 0.688 342 E N 2.069 122.189 120.200 -0.134 0.000 3.079 342 E HA 0.361 4.712 4.350 0.002 0.000 0.267 342 E C 0.077 176.674 176.600 -0.005 0.000 1.509 342 E CA 0.316 56.690 56.400 -0.043 0.000 1.630 342 E CB -0.335 29.361 29.700 -0.005 0.000 1.373 342 E HN 0.410 nan 8.360 nan 0.000 0.439 343 I N -0.971 119.587 120.570 -0.021 0.000 2.775 343 I HA 0.449 4.621 4.170 0.002 0.000 0.295 343 I C -0.822 175.484 176.117 0.315 0.000 1.287 343 I CA -0.894 60.489 61.300 0.137 0.000 1.029 343 I CB 2.161 nan 38.000 nan 0.000 1.282 343 I HN -0.140 nan 8.210 nan 0.000 0.426 344 V N 4.133 124.287 119.914 0.400 0.000 2.638 344 V HA 0.577 4.698 4.120 0.002 0.000 0.306 344 V C -0.119 176.007 176.094 0.053 0.000 1.052 344 V CA -0.831 61.616 62.300 0.244 0.000 0.885 344 V CB 1.614 33.495 31.823 0.098 0.000 0.999 344 V HN 1.021 nan 8.190 nan 0.000 0.424 345 Q N 3.695 123.234 119.800 -0.436 0.000 2.267 345 Q HA 0.472 4.813 4.340 0.002 0.000 0.255 345 Q C -0.121 175.624 176.000 -0.425 0.000 0.923 345 Q CA -0.484 54.758 55.803 -0.934 0.000 0.925 345 Q CB 1.056 28.889 28.738 -1.507 0.000 1.195 345 Q HN 0.647 nan 8.270 nan 0.000 0.417 346 R N 1.929 122.234 120.500 -0.324 0.000 2.546 346 R HA 0.026 4.368 4.340 0.002 0.000 0.266 346 R C 0.822 177.020 176.300 -0.170 0.000 1.086 346 R CA -0.525 55.470 56.100 -0.175 0.000 1.160 346 R CB 0.385 30.624 30.300 -0.102 0.000 1.138 346 R HN 0.734 nan 8.270 nan 0.000 0.567 347 E N 1.398 121.534 120.200 -0.107 0.000 2.114 347 E HA -0.259 4.092 4.350 0.002 0.000 0.199 347 E C 1.003 177.553 176.600 -0.084 0.000 1.008 347 E CA 2.241 58.590 56.400 -0.085 0.000 0.810 347 E CB -0.096 29.571 29.700 -0.055 0.000 0.739 347 E HN 0.663 nan 8.360 nan 0.000 0.456 348 D N -1.818 118.536 120.400 -0.077 0.000 2.349 348 D HA 0.056 4.697 4.640 0.002 0.000 0.224 348 D C 1.316 177.574 176.300 -0.071 0.000 1.029 348 D CA 0.909 54.873 54.000 -0.060 0.000 0.879 348 D CB 0.084 40.860 40.800 -0.040 0.000 0.906 348 D HN 0.366 nan 8.370 nan 0.000 0.528 349 G N 0.095 108.821 108.800 -0.125 0.000 2.234 349 G HA2 -0.292 3.669 3.960 0.002 0.000 0.235 349 G HA3 -0.292 3.669 3.960 0.002 0.000 0.235 349 G C 0.521 175.315 174.900 -0.177 0.000 0.997 349 G CA 0.344 45.358 45.100 -0.143 0.000 0.623 349 G HN 0.775 nan 8.290 nan 0.000 0.514 350 S N -0.794 114.840 115.700 -0.111 0.000 2.606 350 S HA 0.558 5.029 4.470 0.002 0.000 0.257 350 S C -0.303 174.233 174.600 -0.107 0.000 1.327 350 S CA 0.203 58.399 58.200 -0.005 0.000 0.984 350 S CB 0.919 64.137 63.200 0.030 0.000 0.941 350 S HN 0.606 nan 8.310 nan 0.000 0.576 351 W N -0.099 121.273 121.300 0.121 0.000 2.739 351 W HA 0.549 5.207 4.660 -0.003 0.000 0.331 351 W C -1.005 175.591 176.519 0.128 0.000 1.049 351 W CA -0.789 56.660 57.345 0.172 0.000 1.234 351 W CB 1.369 31.032 29.460 0.339 0.000 1.404 351 W HN 0.487 nan 8.180 nan 0.000 0.477 352 L N 4.284 125.696 121.223 0.315 0.000 2.260 352 L HA 0.508 4.849 4.340 0.002 0.000 0.289 352 L C -0.314 176.712 176.870 0.260 0.000 1.057 352 L CA -0.687 54.287 54.840 0.224 0.000 0.811 352 L CB 0.249 42.388 42.059 0.133 0.000 1.184 352 L HN 0.098 nan 8.230 nan 0.000 0.429 353 V N 2.356 122.414 119.914 0.240 0.000 2.540 353 V HA 0.264 4.386 4.120 0.002 0.000 0.302 353 V C -0.279 175.903 176.094 0.146 0.000 1.035 353 V CA -1.076 61.361 62.300 0.227 0.000 0.873 353 V CB 1.978 33.998 31.823 0.328 0.000 0.992 353 V HN 0.575 nan 8.190 nan 0.000 0.428 354 D N 3.392 123.858 120.400 0.110 0.000 2.455 354 D HA 0.185 4.826 4.640 0.002 0.000 0.241 354 D C 0.744 177.078 176.300 0.058 0.000 1.138 354 D CA 0.454 54.498 54.000 0.072 0.000 0.877 354 D CB 1.473 42.304 40.800 0.052 0.000 1.187 354 D HN 0.731 nan 8.370 nan 0.000 0.451 358 S N 6.475 122.205 115.700 0.049 0.000 2.568 358 S HA 0.331 4.802 4.470 0.002 0.000 0.282 358 S C 1.070 175.725 174.600 0.091 0.000 1.338 358 S CA 0.055 58.288 58.200 0.057 0.000 1.045 358 S CB 0.988 64.216 63.200 0.046 0.000 0.873 358 S HN 0.832 nan 8.310 nan 0.000 0.516 359 L N 1.087 122.351 121.223 0.069 0.000 2.217 359 L HA -0.026 4.315 4.340 0.002 0.000 0.211 359 L C 1.994 178.949 176.870 0.141 0.000 1.107 359 L CA 0.843 55.733 54.840 0.084 0.000 0.783 359 L CB -0.554 41.496 42.059 -0.015 0.000 0.919 359 L HN 0.663 nan 8.230 nan 0.000 0.442 360 D N 0.211 120.674 120.400 0.106 0.000 2.097 360 D HA -0.173 4.469 4.640 0.002 0.000 0.197 360 D C 2.251 178.608 176.300 0.095 0.000 0.984 360 D CA 1.055 55.109 54.000 0.090 0.000 0.826 360 D CB 0.018 40.853 40.800 0.058 0.000 0.973 360 D HN 0.122 nan 8.370 nan 0.000 0.460 361 R N -0.522 120.032 120.500 0.090 0.000 2.083 361 R HA -0.138 4.203 4.340 0.002 0.000 0.237 361 R C 2.281 178.644 176.300 0.106 0.000 1.137 361 R CA 1.021 57.162 56.100 0.069 0.000 0.951 361 R CB -0.483 29.842 30.300 0.042 0.000 0.851 361 R HN 0.130 nan 8.270 nan 0.000 0.434 362 F N 0.882 120.854 119.950 0.036 0.000 2.102 362 F HA -0.147 4.380 4.527 -0.001 0.000 0.298 362 F C 2.182 178.082 175.800 0.168 0.000 1.105 362 F CA 1.585 59.651 58.000 0.110 0.000 1.239 362 F CB -0.016 39.049 39.000 0.109 0.000 0.991 362 F HN -0.090 nan 8.300 nan 0.000 0.474 363 R N -0.026 120.638 120.500 0.273 0.000 2.115 363 R HA -0.163 4.178 4.340 0.002 0.000 0.230 363 R C 2.276 178.620 176.300 0.073 0.000 1.111 363 R CA 1.494 57.702 56.100 0.180 0.000 0.976 363 R CB -0.455 29.957 30.300 0.188 0.000 0.870 363 R HN 0.446 nan 8.270 nan 0.000 0.445 364 E N 0.107 120.339 120.200 0.053 0.000 2.031 364 E HA -0.216 4.136 4.350 0.002 0.000 0.193 364 E C 1.650 178.218 176.600 -0.053 0.000 0.994 364 E CA 1.108 57.516 56.400 0.013 0.000 0.800 364 E CB -0.104 29.611 29.700 0.025 0.000 0.752 364 E HN 0.187 nan 8.360 nan 0.000 0.447 365 F N 0.015 119.789 119.950 -0.292 0.000 2.102 365 F HA -0.147 4.386 4.527 0.010 0.000 0.298 365 F C 1.512 176.938 175.800 -0.623 0.000 1.105 365 F CA 1.357 59.040 58.000 -0.527 0.000 1.239 365 F CB -0.141 38.379 39.000 -0.800 0.000 0.991 365 F HN 0.032 nan 8.300 nan 0.000 0.474 366 F N 0.739 120.491 119.950 -0.331 0.000 2.797 366 F HA 0.138 4.666 4.527 0.003 0.000 0.302 366 F C 0.741 176.461 175.800 -0.134 0.000 1.130 366 F CA 0.342 58.152 58.000 -0.316 0.000 1.387 366 F CB -0.905 37.811 39.000 -0.473 0.000 1.107 366 F HN 0.008 nan 8.300 nan 0.000 0.577 367 E N 0.285 120.482 120.200 -0.006 0.000 2.416 367 E HA -0.225 4.126 4.350 0.002 0.000 0.249 367 E C -0.500 176.156 176.600 0.094 0.000 1.124 367 E CA -0.069 56.345 56.400 0.024 0.000 0.732 367 E CB -2.115 27.581 29.700 -0.007 0.000 1.286 367 E HN 0.343 nan 8.360 nan 0.000 0.394 368 L N 0.677 121.978 121.223 0.129 0.000 2.380 368 L HA 0.152 4.493 4.340 0.002 0.000 0.273 368 L C 1.404 178.368 176.870 0.156 0.000 1.138 368 L CA 0.379 55.331 54.840 0.186 0.000 0.832 368 L CB 0.489 42.719 42.059 0.284 0.000 1.124 368 L HN 0.177 nan 8.230 nan 0.000 0.454 369 E N 2.029 122.313 120.200 0.141 0.000 2.548 369 E HA 0.343 4.695 4.350 0.002 0.000 0.206 369 E C -0.266 176.408 176.600 0.123 0.000 1.005 369 E CA -0.234 56.229 56.400 0.105 0.000 0.951 369 E CB 1.097 30.836 29.700 0.065 0.000 1.035 369 E HN 0.686 nan 8.360 nan 0.000 0.470 370 A N 1.761 124.705 122.820 0.206 0.000 2.539 370 A HA 0.591 4.913 4.320 0.002 0.000 0.296 370 A C -2.803 174.992 177.584 0.351 0.000 1.073 370 A CA -1.611 50.578 52.037 0.253 0.000 0.700 370 A CB 0.989 20.143 19.000 0.257 0.000 1.296 370 A HN -0.150 nan 8.150 nan 0.000 0.405 371 P HA 0.380 nan 4.420 nan 0.000 0.268 371 P C -0.528 176.764 177.300 -0.012 0.000 1.205 371 P CA -0.080 63.067 63.100 0.079 0.000 0.771 371 P CB 0.267 31.968 31.700 0.001 0.000 0.858 372 L N 5.202 126.201 121.223 -0.372 0.000 2.472 372 L HA 0.254 4.596 4.340 0.002 0.000 0.260 372 L C -1.877 174.561 176.870 -0.721 0.000 1.209 372 L CA -1.350 52.900 54.840 -0.984 0.000 0.817 372 L CB -0.797 40.727 42.059 -0.893 0.000 1.106 372 L HN 0.318 nan 8.230 nan 0.000 0.479 373 P HA 0.066 nan 4.420 nan 0.000 0.262 373 P C 0.645 177.481 177.300 -0.774 0.000 1.182 373 P CA 1.310 64.086 63.100 -0.539 0.000 0.761 373 P CB 0.504 31.977 31.700 -0.380 0.000 0.795 374 G N 2.703 110.727 108.800 -1.292 0.000 2.241 374 G HA2 -0.304 3.657 3.960 0.002 0.000 0.244 374 G HA3 -0.304 3.657 3.960 0.002 0.000 0.244 374 G C 1.155 175.628 174.900 -0.713 0.000 0.998 374 G CA 0.185 44.350 45.100 -1.558 0.000 0.621 374 G HN 0.527 nan 8.290 nan 0.000 0.519 375 E N 0.525 120.421 120.200 -0.507 0.000 2.072 375 E HA 0.059 4.410 4.350 0.002 0.000 0.191 375 E C 2.941 179.386 176.600 -0.258 0.000 0.985 375 E CA 1.141 57.337 56.400 -0.341 0.000 0.801 375 E CB -0.246 29.302 29.700 -0.252 0.000 0.750 375 E HN 0.737 nan 8.360 nan 0.000 0.452 376 A N 1.429 124.114 122.820 -0.225 0.000 2.024 376 A HA -0.132 4.189 4.320 0.002 0.000 0.220 376 A C 2.395 179.898 177.584 -0.136 0.000 1.164 376 A CA 1.632 53.587 52.037 -0.138 0.000 0.643 376 A CB -1.174 17.767 19.000 -0.097 0.000 0.806 376 A HN 0.365 nan 8.150 nan 0.000 0.451 377 G N -1.244 107.438 108.800 -0.198 0.000 2.513 377 G HA2 0.090 4.051 3.960 0.002 0.000 0.219 377 G HA3 0.090 4.051 3.960 0.002 0.000 0.219 377 G C 1.438 176.266 174.900 -0.120 0.000 1.160 377 G CA 1.704 46.712 45.100 -0.154 0.000 0.767 377 G HN 1.749 nan 8.290 nan 0.000 0.571 378 G N -0.826 107.880 108.800 -0.157 0.000 2.380 378 G HA2 -0.216 3.746 3.960 0.002 0.000 0.197 378 G HA3 -0.216 3.746 3.960 0.002 0.000 0.197 378 G C 0.755 175.563 174.900 -0.152 0.000 1.001 378 G CA 0.473 45.504 45.100 -0.115 0.000 0.668 378 G HN 0.461 nan 8.290 nan 0.000 0.483 379 N N 0.858 119.444 118.700 -0.190 0.000 2.238 379 N HA 0.321 5.062 4.740 0.002 0.000 0.222 379 N C 0.397 175.723 175.510 -0.307 0.000 1.133 379 N CA 0.672 53.623 53.050 -0.166 0.000 0.854 379 N CB 0.715 39.157 38.487 -0.074 0.000 1.041 379 N HN 0.863 nan 8.380 nan 0.000 0.510 380 I N -2.816 117.418 120.570 -0.559 0.000 2.582 380 I HA 0.461 4.632 4.170 0.002 0.000 0.292 380 I C -0.217 175.442 176.117 -0.763 0.000 1.066 380 I CA -0.604 60.395 61.300 -0.501 0.000 1.053 380 I CB 2.005 39.822 38.000 -0.305 0.000 1.241 380 I HN -0.128 nan 8.210 nan 0.000 0.421 381 H N 3.470 122.492 119.070 -0.080 0.000 3.540 381 H HA 0.202 4.759 4.556 0.002 0.000 0.259 381 H C 0.032 175.321 175.328 -0.065 0.000 1.197 381 H CA 0.280 56.288 56.048 -0.067 0.000 1.136 381 H CB 0.870 30.605 29.762 -0.045 0.000 1.605 381 H HN 0.814 nan 8.280 nan 0.000 0.657 382 T N -2.008 112.533 114.554 -0.022 0.000 2.916 382 T HA 0.272 4.624 4.350 0.002 0.000 0.292 382 T C 1.001 175.628 174.700 -0.122 0.000 1.064 382 T CA -0.810 61.265 62.100 -0.042 0.000 1.011 382 T CB 2.275 71.132 68.868 -0.017 0.000 1.152 382 T HN -0.037 nan 8.240 nan 0.000 0.510 383 L N 1.861 122.995 121.223 -0.148 0.000 2.083 383 L HA 0.166 4.507 4.340 0.002 0.000 0.209 383 L C 2.732 179.513 176.870 -0.150 0.000 1.083 383 L CA 2.477 57.172 54.840 -0.242 0.000 0.752 383 L CB -1.368 40.516 42.059 -0.292 0.000 0.899 383 L HN 0.951 nan 8.230 nan 0.000 0.433 384 A N -0.446 122.326 122.820 -0.079 0.000 1.908 384 A HA -0.132 4.189 4.320 0.002 0.000 0.218 384 A C 2.370 179.919 177.584 -0.058 0.000 1.181 384 A CA 1.653 53.664 52.037 -0.043 0.000 0.627 384 A CB -1.622 17.367 19.000 -0.019 0.000 0.818 384 A HN 0.523 nan 8.150 nan 0.000 0.445 385 G N -0.607 108.145 108.800 -0.080 0.000 2.450 385 G HA2 0.054 4.016 3.960 0.002 0.000 0.220 385 G HA3 0.054 4.016 3.960 0.002 0.000 0.220 385 G C 0.945 175.778 174.900 -0.112 0.000 1.130 385 G CA 1.000 46.047 45.100 -0.089 0.000 0.760 385 G HN 0.355 nan 8.290 nan 0.000 0.557 389 Y N 1.983 122.177 120.300 -0.177 0.000 2.181 389 Y HA -0.281 4.270 4.550 0.002 0.000 0.288 389 Y C 2.583 178.330 175.900 -0.254 0.000 1.146 389 Y CA 2.701 60.680 58.100 -0.201 0.000 1.164 389 Y CB 0.124 38.448 38.460 -0.227 0.000 0.982 389 Y HN 0.230 nan 8.280 nan 0.000 0.515 390 Q N 0.152 119.784 119.800 -0.279 0.000 2.123 390 Q HA 0.032 4.373 4.340 0.002 0.000 0.196 390 Q C 1.552 177.310 176.000 -0.403 0.000 0.958 390 Q CA 1.868 57.353 55.803 -0.531 0.000 0.841 390 Q CB -0.123 27.952 28.738 -1.105 0.000 0.915 390 Q HN 0.620 nan 8.270 nan 0.000 0.455 391 L N -0.960 120.117 121.223 -0.243 0.000 2.693 391 L HA 0.453 4.795 4.340 0.002 0.000 0.235 391 L C 0.590 177.404 176.870 -0.095 0.000 1.127 391 L CA -0.010 54.760 54.840 -0.116 0.000 0.914 391 L CB 0.553 42.615 42.059 0.005 0.000 1.193 391 L HN 0.316 nan 8.230 nan 0.000 0.502 392 G N 0.008 108.733 108.800 -0.125 0.000 2.603 392 G HA2 -0.169 3.792 3.960 0.002 0.000 0.686 392 G HA3 -0.169 3.792 3.960 0.002 0.000 0.686 392 G C 0.035 174.897 174.900 -0.063 0.000 1.286 392 G CA -0.788 44.252 45.100 -0.100 0.000 0.871 392 G HN -0.088 nan 8.290 nan 0.000 0.568 393 R N -0.851 119.617 120.500 -0.053 0.000 2.148 393 R HA 0.079 4.420 4.340 0.002 0.000 0.227 393 R C 1.546 177.833 176.300 -0.022 0.000 1.103 393 R CA 1.498 57.577 56.100 -0.035 0.000 0.983 393 R CB -0.694 29.587 30.300 -0.031 0.000 0.874 393 R HN 1.241 nan 8.270 nan 0.000 0.451 394 V N 2.753 122.655 119.914 -0.020 0.000 2.315 394 V HA 0.350 4.471 4.120 0.002 0.000 0.265 394 V C -2.506 173.586 176.094 -0.003 0.000 1.019 394 V CA -2.150 60.145 62.300 -0.008 0.000 0.824 394 V CB 1.170 32.989 31.823 -0.006 0.000 1.072 394 V HN 0.023 nan 8.190 nan 0.000 0.448 395 P HA 0.438 nan 4.420 nan 0.000 0.274 395 P C -0.490 176.824 177.300 0.025 0.000 1.260 395 P CA 0.000 63.112 63.100 0.019 0.000 0.793 395 P CB 0.616 32.337 31.700 0.034 0.000 1.048 396 S N -0.848 114.872 115.700 0.034 0.000 2.536 396 S HA 0.353 4.824 4.470 0.002 0.000 0.298 396 S C -0.501 174.126 174.600 0.044 0.000 1.083 396 S CA -0.820 57.400 58.200 0.033 0.000 0.995 396 S CB 1.252 64.469 63.200 0.029 0.000 1.058 396 S HN 0.190 nan 8.310 nan 0.000 0.488 397 V N 3.335 123.272 119.914 0.039 0.000 2.720 397 V HA 0.064 4.185 4.120 0.002 0.000 0.307 397 V C 1.530 177.651 176.094 0.045 0.000 1.071 397 V CA 1.885 64.210 62.300 0.042 0.000 1.199 397 V CB -0.008 31.835 31.823 0.034 0.000 0.900 397 V HN 1.367 nan 8.190 nan 0.000 0.494 398 T N 1.186 115.771 114.554 0.052 0.000 7.058 398 T HA -0.206 4.146 4.350 0.002 0.000 0.289 398 T C 0.072 174.814 174.700 0.070 0.000 2.142 398 T CA 0.717 62.849 62.100 0.055 0.000 3.531 398 T CB -1.859 67.035 68.868 0.044 0.000 1.423 398 T HN 0.641 nan 8.240 nan 0.000 1.040 399 D N 1.986 122.434 120.400 0.080 0.000 2.472 399 D HA 0.569 5.210 4.640 0.002 0.000 0.237 399 D C 0.553 176.942 176.300 0.148 0.000 1.141 399 D CA 0.485 54.550 54.000 0.109 0.000 0.875 399 D CB 0.652 41.517 40.800 0.109 0.000 1.192 399 D HN 0.786 nan 8.370 nan 0.000 0.450 400 R N 1.319 121.936 120.500 0.194 0.000 2.629 400 R HA 0.468 4.810 4.340 0.002 0.000 0.266 400 R C -1.710 174.785 176.300 0.326 0.000 1.051 400 R CA -0.710 55.506 56.100 0.194 0.000 0.895 400 R CB 0.914 31.285 30.300 0.117 0.000 1.246 400 R HN 0.391 nan 8.270 nan 0.000 0.459 401 F N -0.037 120.036 119.950 0.204 0.000 2.662 401 F HA 0.633 5.161 4.527 0.002 0.000 0.312 401 F C -1.209 174.800 175.800 0.347 0.000 1.113 401 F CA -1.137 56.994 58.000 0.219 0.000 0.951 401 F CB 1.277 40.372 39.000 0.159 0.000 1.344 401 F HN 0.233 nan 8.300 nan 0.000 0.462 402 E N 0.717 121.205 120.200 0.481 0.000 2.214 402 E HA 0.335 4.687 4.350 0.002 0.000 0.274 402 E C -2.013 174.981 176.600 0.658 0.000 0.977 402 E CA -0.297 56.392 56.400 0.483 0.000 0.827 402 E CB 2.511 32.485 29.700 0.457 0.000 1.130 402 E HN 0.878 nan 8.360 nan 0.000 0.394 403 W N 3.364 124.906 121.300 0.404 0.000 3.326 403 W HA 0.238 4.900 4.660 0.003 0.000 0.333 403 W C -0.374 176.332 176.519 0.312 0.000 1.108 403 W CA -0.427 57.140 57.345 0.371 0.000 1.245 403 W CB 0.827 30.528 29.460 0.402 0.000 1.331 403 W HN 0.484 nan 8.180 nan 0.000 0.464 404 N N 4.221 122.606 118.700 -0.525 0.000 2.705 404 N HA -0.188 4.553 4.740 0.002 0.000 0.255 404 N C 0.837 176.206 175.510 -0.236 0.000 1.008 404 N CA 2.673 55.314 53.050 -0.681 0.000 0.742 404 N CB -1.045 36.394 38.487 -1.746 0.000 0.906 404 N HN 1.677 nan 8.380 nan 0.000 0.541 405 G N -1.789 106.911 108.800 -0.167 0.000 2.162 405 G HA2 -0.303 3.658 3.960 0.002 0.000 0.260 405 G HA3 -0.303 3.658 3.960 0.002 0.000 0.260 405 G C -0.008 174.382 174.900 -0.851 0.000 0.976 405 G CA 0.494 45.392 45.100 -0.337 0.000 0.655 405 G HN 0.453 nan 8.290 nan 0.000 0.533 406 F N 0.956 120.504 119.950 -0.671 0.000 2.563 406 F HA 0.657 5.185 4.527 0.003 0.000 0.316 406 F C 0.679 176.184 175.800 -0.492 0.000 1.076 406 F CA -0.341 57.290 58.000 -0.614 0.000 0.921 406 F CB 2.265 41.042 39.000 -0.372 0.000 1.209 406 F HN 0.227 nan 8.300 nan 0.000 0.462 407 S N 1.246 116.824 115.700 -0.203 0.000 2.578 407 S HA 0.764 5.236 4.470 0.002 0.000 0.283 407 S C -1.162 173.172 174.600 -0.443 0.000 1.195 407 S CA -0.555 57.608 58.200 -0.062 0.000 1.050 407 S CB 0.901 64.160 63.200 0.098 0.000 1.012 407 S HN 0.394 nan 8.310 nan 0.000 0.511 408 F N 0.615 120.373 119.950 -0.321 0.000 2.507 408 F HA 0.523 5.050 4.527 0.001 0.000 0.328 408 F C 0.234 175.870 175.800 -0.274 0.000 1.136 408 F CA -0.512 57.252 58.000 -0.394 0.000 0.930 408 F CB 1.894 40.371 39.000 -0.871 0.000 1.166 408 F HN 0.753 nan 8.300 nan 0.000 0.436 409 E N 2.922 123.142 120.200 0.033 0.000 2.234 409 E HA 0.488 4.840 4.350 0.002 0.000 0.266 409 E C -1.493 175.159 176.600 0.086 0.000 0.877 409 E CA -0.780 55.659 56.400 0.065 0.000 0.758 409 E CB 2.230 31.960 29.700 0.050 0.000 1.170 409 E HN 0.414 nan 8.360 nan 0.000 0.415 410 V N 5.432 125.405 119.914 0.098 0.000 2.446 410 V HA 0.002 4.124 4.120 0.002 0.000 0.276 410 V C 1.218 177.353 176.094 0.067 0.000 1.030 410 V CA 0.228 62.579 62.300 0.086 0.000 1.033 410 V CB 0.586 32.459 31.823 0.084 0.000 0.993 410 V HN 0.667 nan 8.190 nan 0.000 0.477 411 V N 0.641 120.593 119.914 0.063 0.000 3.661 411 V HA 0.431 4.553 4.120 0.002 0.000 0.271 411 V C 0.290 176.411 176.094 0.045 0.000 1.315 411 V CA 0.670 63.002 62.300 0.053 0.000 1.072 411 V CB 0.468 32.324 31.823 0.053 0.000 0.830 411 V HN 0.787 nan 8.190 nan 0.000 0.443 415 R N -0.171 120.335 120.500 0.010 0.000 3.731 415 R HA -0.306 4.035 4.340 0.002 0.000 0.488 415 R C 1.500 177.805 176.300 0.008 0.000 0.241 415 R CA 2.575 58.680 56.100 0.008 0.000 1.531 415 R CB -1.689 28.614 30.300 0.006 0.000 0.923 415 R HN 0.537 nan 8.270 nan 0.000 0.596 416 T N -0.254 114.304 114.554 0.006 0.000 3.100 416 T HA 0.121 4.473 4.350 0.002 0.000 0.253 416 T C 0.888 175.591 174.700 0.006 0.000 1.118 416 T CA 0.332 62.435 62.100 0.005 0.000 1.058 416 T CB 0.049 68.918 68.868 0.001 0.000 0.953 416 T HN 0.294 nan 8.240 nan 0.000 0.515 417 R N 1.260 121.765 120.500 0.008 0.000 2.308 417 R HA 0.462 4.804 4.340 0.002 0.000 0.305 417 R C -0.912 175.396 176.300 0.015 0.000 1.053 417 R CA -0.501 55.605 56.100 0.009 0.000 0.957 417 R CB 0.924 31.230 30.300 0.009 0.000 1.022 417 R HN 0.113 nan 8.270 nan 0.000 0.461 418 V N 5.000 124.923 119.914 0.015 0.000 2.397 418 V HA -0.031 4.090 4.120 0.002 0.000 0.262 418 V C 0.661 176.771 176.094 0.026 0.000 1.047 418 V CA 0.458 62.773 62.300 0.024 0.000 1.003 418 V CB 0.951 32.789 31.823 0.026 0.000 1.037 418 V HN 0.859 nan 8.190 nan 0.000 0.480 419 D N 3.524 123.943 120.400 0.031 0.000 2.323 419 D HA 0.104 4.746 4.640 0.002 0.000 0.218 419 D C 0.723 177.049 176.300 0.043 0.000 0.973 419 D CA 0.584 54.603 54.000 0.032 0.000 0.890 419 D CB 0.508 41.326 40.800 0.029 0.000 1.011 419 D HN 0.437 nan 8.370 nan 0.000 0.499 420 K N -0.246 120.185 120.400 0.051 0.000 2.482 420 K HA 0.537 4.859 4.320 0.002 0.000 0.251 420 K C -1.790 174.856 176.600 0.077 0.000 0.936 420 K CA -0.529 55.797 56.287 0.066 0.000 0.791 420 K CB 1.458 33.996 32.500 0.063 0.000 1.213 420 K HN -0.101 nan 8.250 nan 0.000 0.428 421 I N 3.766 124.395 120.570 0.098 0.000 2.433 421 I HA 0.372 4.544 4.170 0.002 0.000 0.292 421 I C -1.042 175.150 176.117 0.124 0.000 1.001 421 I CA -0.878 60.489 61.300 0.112 0.000 1.119 421 I CB 1.721 39.801 38.000 0.133 0.000 1.289 421 I HN 0.473 nan 8.210 nan 0.000 0.438 422 L N 7.933 129.214 121.223 0.097 0.000 2.260 422 L HA 0.558 4.899 4.340 0.002 0.000 0.289 422 L C -0.720 176.175 176.870 0.042 0.000 1.057 422 L CA -0.046 54.849 54.840 0.091 0.000 0.811 422 L CB 0.831 42.929 42.059 0.064 0.000 1.184 422 L HN 0.356 nan 8.230 nan 0.000 0.429 423 V N 5.482 125.442 119.914 0.077 0.000 2.459 423 V HA 0.548 4.670 4.120 0.002 0.000 0.295 423 V C -0.273 175.853 176.094 0.053 0.000 1.029 423 V CA -0.581 61.678 62.300 -0.068 0.000 0.874 423 V CB 1.484 33.301 31.823 -0.011 0.000 0.985 423 V HN 0.817 nan 8.190 nan 0.000 0.438 424 Q N 3.063 122.834 119.800 -0.049 0.000 2.331 424 Q HA 0.492 4.834 4.340 0.002 0.000 0.272 424 Q C -0.676 175.214 176.000 -0.182 0.000 1.062 424 Q CA -0.832 54.976 55.803 0.009 0.000 0.806 424 Q CB 2.265 31.015 28.738 0.021 0.000 1.312 424 Q HN 0.675 nan 8.270 nan 0.000 0.431 425 R N 2.216 122.532 120.500 -0.307 0.000 2.401 425 R HA 0.134 4.476 4.340 0.002 0.000 0.299 425 R C -0.123 175.999 176.300 -0.296 0.000 1.064 425 R CA 0.151 55.822 56.100 -0.715 0.000 1.000 425 R CB 0.388 30.373 30.300 -0.526 0.000 0.973 425 R HN 0.672 nan 8.270 nan 0.000 0.438 426 H N 0.000 118.846 119.070 -0.373 0.000 2.539 426 H HA 0.000 4.558 4.556 0.003 0.000 0.296 426 H CA 0.000 55.929 56.048 -0.197 0.000 1.023 426 H CB 0.000 29.669 29.762 -0.155 0.000 1.292 426 H HN 0.000 nan 8.280 nan 0.000 0.496