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 2b02_1_A DATA FIRST_RESID 355 DATA SEQUENCE SNVSQPTEFI SRHNIEGIFT FVDHRCVATV GYQPQELLGK NIVEFCHPED DATA SEQUENCE QQLLRDSFQQ VVKLKGQVLS VXFRFRSKNQ EWLWXRTSSF TFQNPYSDEI DATA SEQUENCE EYIICTNTNV 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 355 S HA 0.000 nan 4.470 nan 0.000 0.327 355 S C 0.000 174.608 174.600 0.013 0.000 1.055 355 S CA 0.000 58.206 58.200 0.011 0.000 1.107 355 S CB 0.000 63.206 63.200 0.010 0.000 0.593 356 N N 0.608 119.316 118.700 0.013 0.000 2.520 356 N HA 0.377 5.115 4.740 -0.003 0.000 0.273 356 N C -0.615 174.904 175.510 0.016 0.000 1.155 356 N CA -0.348 52.711 53.050 0.015 0.000 0.967 356 N CB 1.195 39.691 38.487 0.014 0.000 1.092 356 N HN 0.590 nan 8.380 nan 0.000 0.457 357 V N 2.275 122.200 119.914 0.019 0.000 2.247 357 V HA 0.074 4.192 4.120 -0.003 0.000 0.262 357 V C 1.149 177.255 176.094 0.019 0.000 1.096 357 V CA -0.166 62.145 62.300 0.018 0.000 0.895 357 V CB 0.055 31.890 31.823 0.019 0.000 1.141 357 V HN 0.656 nan 8.190 nan 0.000 0.478 358 S N 2.907 118.617 115.700 0.016 0.000 2.402 358 S HA -0.050 4.419 4.470 -0.003 0.000 0.229 358 S C 0.815 175.423 174.600 0.014 0.000 1.021 358 S CA 0.958 59.167 58.200 0.015 0.000 0.974 358 S CB -0.044 63.163 63.200 0.011 0.000 0.800 358 S HN 0.818 nan 8.310 nan 0.000 0.484 359 Q N 1.110 120.917 119.800 0.012 0.000 2.771 359 Q HA 0.329 4.668 4.340 -0.003 0.000 0.247 359 Q C -2.892 173.115 176.000 0.012 0.000 0.986 359 Q CA -1.716 54.093 55.803 0.009 0.000 0.713 359 Q CB 1.425 30.167 28.738 0.006 0.000 1.241 359 Q HN 0.149 nan 8.270 nan 0.000 0.488 360 P HA -0.050 nan 4.420 nan 0.000 0.265 360 P C 0.271 177.585 177.300 0.023 0.000 1.187 360 P CA 0.384 63.493 63.100 0.015 0.000 0.766 360 P CB 0.649 32.349 31.700 0.001 0.000 0.820 361 T N -1.851 112.724 114.554 0.036 0.000 3.337 361 T HA 0.321 4.670 4.350 -0.003 0.000 0.299 361 T C -0.124 174.615 174.700 0.065 0.000 0.998 361 T CA -0.453 61.676 62.100 0.048 0.000 0.948 361 T CB -0.175 68.714 68.868 0.036 0.000 1.170 361 T HN 0.480 nan 8.240 nan 0.000 0.508 362 E N 0.813 121.062 120.200 0.082 0.000 2.343 362 E HA 0.600 4.949 4.350 -0.003 0.000 0.278 362 E C -1.672 175.019 176.600 0.151 0.000 0.910 362 E CA -1.153 55.285 56.400 0.064 0.000 0.757 362 E CB 1.846 31.556 29.700 0.017 0.000 1.218 362 E HN 0.321 nan 8.360 nan 0.000 0.435 363 F N 1.781 121.716 119.950 -0.025 0.000 2.645 363 F HA 0.643 5.169 4.527 -0.002 0.000 0.310 363 F C -1.594 174.236 175.800 0.051 0.000 1.102 363 F CA -1.159 56.827 58.000 -0.024 0.000 0.952 363 F CB 0.769 39.724 39.000 -0.075 0.000 1.326 363 F HN 0.268 nan 8.300 nan 0.000 0.456 364 I N 2.542 123.222 120.570 0.183 0.000 2.428 364 I HA 0.589 4.757 4.170 -0.003 0.000 0.296 364 I C -0.268 176.064 176.117 0.359 0.000 0.985 364 I CA -0.469 60.936 61.300 0.175 0.000 1.260 364 I CB 1.970 40.096 38.000 0.211 0.000 1.389 364 I HN 0.839 nan 8.210 nan 0.000 0.484 365 S N 5.749 121.641 115.700 0.319 0.000 2.599 365 S HA 0.715 5.183 4.470 -0.003 0.000 0.287 365 S C -0.679 174.084 174.600 0.271 0.000 1.105 365 S CA -1.153 57.290 58.200 0.405 0.000 0.899 365 S CB 2.161 65.707 63.200 0.577 0.000 1.100 365 S HN 0.530 nan 8.310 nan 0.000 0.482 366 R N 0.780 121.372 120.500 0.153 0.000 2.778 366 R HA 0.631 4.969 4.340 -0.003 0.000 0.277 366 R C -0.787 175.386 176.300 -0.212 0.000 0.977 366 R CA -0.845 55.253 56.100 -0.003 0.000 0.950 366 R CB 1.274 31.413 30.300 -0.269 0.000 1.165 366 R HN 0.741 nan 8.270 nan 0.000 0.474 367 H N 0.592 119.736 119.070 0.124 0.000 2.961 367 H HA 0.150 4.705 4.556 -0.003 0.000 0.371 367 H C -0.445 174.975 175.328 0.154 0.000 1.190 367 H CA -1.026 55.090 56.048 0.114 0.000 1.138 367 H CB 2.095 31.945 29.762 0.147 0.000 1.816 367 H HN 0.648 nan 8.280 nan 0.000 0.551 368 N N 1.482 120.309 118.700 0.211 0.000 2.327 368 N HA -0.001 4.737 4.740 -0.003 0.000 0.257 368 N C 1.223 176.837 175.510 0.174 0.000 1.281 368 N CA -0.373 52.779 53.050 0.170 0.000 0.942 368 N CB 0.760 39.310 38.487 0.104 0.000 1.199 368 N HN 0.739 nan 8.380 nan 0.000 0.532 369 I N -3.706 116.946 120.570 0.136 0.000 2.756 369 I HA -0.065 4.103 4.170 -0.003 0.000 0.262 369 I C 1.060 177.231 176.117 0.090 0.000 1.225 369 I CA 1.175 62.565 61.300 0.149 0.000 1.472 369 I CB -0.333 37.728 38.000 0.102 0.000 1.094 369 I HN 0.470 nan 8.210 nan 0.000 0.454 370 E N 1.439 121.633 120.200 -0.009 0.000 2.385 370 E HA 0.155 4.503 4.350 -0.003 0.000 0.194 370 E C 1.603 177.988 176.600 -0.359 0.000 1.013 370 E CA 0.620 56.950 56.400 -0.116 0.000 0.866 370 E CB 0.253 29.910 29.700 -0.072 0.000 0.832 370 E HN 0.760 nan 8.360 nan 0.000 0.500 371 G N 1.305 109.820 108.800 -0.476 0.000 2.192 371 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.193 371 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.193 371 G C 0.249 174.986 174.900 -0.272 0.000 0.999 371 G CA -0.418 44.136 45.100 -0.910 0.000 0.659 371 G HN 0.142 nan 8.290 nan 0.000 0.503 372 I N 1.655 122.181 120.570 -0.074 0.000 2.618 372 I HA 0.241 4.409 4.170 -0.003 0.000 0.284 372 I C 0.706 176.865 176.117 0.071 0.000 1.146 372 I CA -0.293 61.034 61.300 0.044 0.000 1.425 372 I CB 0.244 38.276 38.000 0.053 0.000 1.383 372 I HN 0.029 nan 8.210 nan 0.000 0.562 373 F N 4.544 124.516 119.950 0.037 0.000 2.571 373 F HA 0.001 4.527 4.527 -0.003 0.000 0.384 373 F C 1.681 177.411 175.800 -0.117 0.000 1.058 373 F CA 0.257 58.141 58.000 -0.193 0.000 1.200 373 F CB 0.573 39.505 39.000 -0.112 0.000 1.077 373 F HN 0.563 nan 8.300 nan 0.000 0.558 374 T N 0.437 115.015 114.554 0.041 0.000 2.975 374 T HA 0.235 4.583 4.350 -0.003 0.000 0.257 374 T C -0.326 174.445 174.700 0.118 0.000 1.003 374 T CA -0.125 62.019 62.100 0.073 0.000 0.932 374 T CB -0.085 68.822 68.868 0.064 0.000 1.087 374 T HN 0.322 nan 8.240 nan 0.000 0.512 375 F N 1.294 121.207 119.950 -0.063 0.000 2.615 375 F HA 0.627 5.152 4.527 -0.003 0.000 0.312 375 F C -2.311 173.498 175.800 0.014 0.000 1.119 375 F CA -1.062 56.900 58.000 -0.063 0.000 0.979 375 F CB 1.899 40.808 39.000 -0.151 0.000 1.266 375 F HN -0.066 nan 8.300 nan 0.000 0.444 376 V N 3.762 123.108 119.914 -0.946 0.000 2.733 376 V HA 0.331 4.450 4.120 -0.003 0.000 0.306 376 V C -1.132 174.390 176.094 -0.954 0.000 1.084 376 V CA -0.860 61.049 62.300 -0.652 0.000 0.905 376 V CB 1.897 33.499 31.823 -0.367 0.000 1.010 376 V HN 0.803 nan 8.190 nan 0.000 0.424 377 D N 1.690 121.797 120.400 -0.488 0.000 2.329 377 D HA 0.140 4.778 4.640 -0.003 0.000 0.246 377 D C 1.231 177.400 176.300 -0.219 0.000 1.111 377 D CA -0.234 53.613 54.000 -0.254 0.000 0.941 377 D CB 0.519 41.337 40.800 0.030 0.000 1.169 377 D HN 0.790 nan 8.370 nan 0.000 0.441 378 H N 0.931 119.921 119.070 -0.133 0.000 2.561 378 H HA 0.032 4.587 4.556 -0.003 0.000 0.278 378 H C 0.850 176.102 175.328 -0.127 0.000 1.014 378 H CA 0.397 56.360 56.048 -0.142 0.000 1.211 378 H CB -0.090 29.616 29.762 -0.094 0.000 1.365 378 H HN 0.424 nan 8.280 nan 0.000 0.594 379 R N 0.892 121.128 120.500 -0.439 0.000 2.328 379 R HA -0.034 4.304 4.340 -0.003 0.000 0.207 379 R C 2.433 178.596 176.300 -0.228 0.000 1.056 379 R CA 0.901 56.853 56.100 -0.246 0.000 1.016 379 R CB -0.395 29.817 30.300 -0.147 0.000 0.872 379 R HN 0.548 nan 8.270 nan 0.000 0.471 380 C N -1.514 117.507 119.300 -0.466 0.000 2.419 380 C HA 0.006 4.465 4.460 -0.003 0.000 0.281 380 C C 2.387 177.085 174.990 -0.487 0.000 1.336 380 C CA -0.137 58.318 59.018 -0.938 0.000 1.770 380 C CB -0.976 26.025 27.740 -1.232 0.000 1.929 380 C HN 0.141 nan 8.230 nan 0.000 0.509 381 V N 2.283 122.030 119.914 -0.278 0.000 2.261 381 V HA -0.149 3.969 4.120 -0.003 0.000 0.246 381 V C 3.224 179.233 176.094 -0.142 0.000 1.047 381 V CA 2.500 64.696 62.300 -0.174 0.000 1.015 381 V CB -1.452 30.312 31.823 -0.098 0.000 0.642 381 V HN 0.689 nan 8.190 nan 0.000 0.446 382 A N -0.536 122.221 122.820 -0.105 0.000 1.968 382 A HA -0.154 4.164 4.320 -0.003 0.000 0.217 382 A C 2.357 179.903 177.584 -0.065 0.000 1.169 382 A CA 2.223 54.220 52.037 -0.066 0.000 0.638 382 A CB -0.703 18.279 19.000 -0.031 0.000 0.812 382 A HN 0.528 nan 8.150 nan 0.000 0.446 383 T N -0.755 113.748 114.554 -0.085 0.000 2.770 383 T HA 0.006 4.354 4.350 -0.003 0.000 0.258 383 T C 1.636 176.294 174.700 -0.069 0.000 1.039 383 T CA 1.946 64.028 62.100 -0.030 0.000 1.143 383 T CB -0.214 68.721 68.868 0.112 0.000 0.866 383 T HN 0.702 nan 8.240 nan 0.000 0.428 384 V N -2.376 117.440 119.914 -0.164 0.000 3.432 384 V HA 0.718 4.836 4.120 -0.003 0.000 0.298 384 V C 1.470 177.492 176.094 -0.120 0.000 1.464 384 V CA 0.330 62.570 62.300 -0.100 0.000 1.046 384 V CB -0.150 31.555 31.823 -0.197 0.000 0.887 384 V HN 0.563 nan 8.190 nan 0.000 0.441 385 G N -0.133 108.549 108.800 -0.197 0.000 2.176 385 G HA2 -0.286 3.673 3.960 -0.003 0.000 0.253 385 G HA3 -0.286 3.673 3.960 -0.003 0.000 0.253 385 G C -0.268 174.406 174.900 -0.377 0.000 0.979 385 G CA 0.460 45.389 45.100 -0.285 0.000 0.641 385 G HN 0.624 nan 8.290 nan 0.000 0.530 386 Y N 1.099 121.308 120.300 -0.151 0.000 2.387 386 Y HA 0.631 5.179 4.550 -0.003 0.000 0.330 386 Y C 0.836 176.603 175.900 -0.222 0.000 1.133 386 Y CA -0.875 57.130 58.100 -0.159 0.000 1.152 386 Y CB 0.987 39.338 38.460 -0.181 0.000 1.215 386 Y HN 0.067 nan 8.280 nan 0.000 0.466 387 Q N 3.503 123.301 119.800 -0.003 0.000 2.368 387 Q HA 0.141 4.480 4.340 -0.003 0.000 0.237 387 Q C -1.695 174.215 176.000 -0.150 0.000 0.987 387 Q CA -1.771 53.983 55.803 -0.083 0.000 0.896 387 Q CB 0.733 29.438 28.738 -0.056 0.000 1.241 387 Q HN 0.417 nan 8.270 nan 0.000 0.485 388 P HA -0.208 nan 4.420 nan 0.000 0.217 388 P C 0.723 177.892 177.300 -0.220 0.000 1.151 388 P CA 1.590 64.531 63.100 -0.266 0.000 0.849 388 P CB 0.350 31.906 31.700 -0.240 0.000 0.787 389 Q N -0.431 119.287 119.800 -0.136 0.000 2.226 389 Q HA -0.155 4.183 4.340 -0.003 0.000 0.204 389 Q C 1.747 177.699 176.000 -0.079 0.000 0.975 389 Q CA 1.239 56.987 55.803 -0.092 0.000 0.866 389 Q CB -0.765 27.940 28.738 -0.056 0.000 0.915 389 Q HN 0.465 nan 8.270 nan 0.000 0.440 390 E N -0.474 119.677 120.200 -0.081 0.000 2.481 390 E HA 0.020 4.369 4.350 -0.003 0.000 0.195 390 E C 1.194 177.703 176.600 -0.151 0.000 1.047 390 E CA 0.359 56.735 56.400 -0.040 0.000 0.867 390 E CB 0.256 30.022 29.700 0.109 0.000 0.858 390 E HN 0.356 nan 8.360 nan 0.000 0.513 391 L N -0.032 120.994 121.223 -0.327 0.000 2.547 391 L HA 0.179 4.517 4.340 -0.003 0.000 0.218 391 L C 0.736 177.407 176.870 -0.332 0.000 1.048 391 L CA -0.135 54.340 54.840 -0.608 0.000 0.859 391 L CB 0.174 41.477 42.059 -1.258 0.000 1.128 391 L HN 0.026 nan 8.230 nan 0.000 0.483 392 L N 1.110 122.196 121.223 -0.227 0.000 2.540 392 L HA 0.094 4.432 4.340 -0.003 0.000 0.276 392 L C 1.365 178.259 176.870 0.041 0.000 1.212 392 L CA 1.026 55.836 54.840 -0.049 0.000 0.893 392 L CB 0.170 42.190 42.059 -0.065 0.000 1.138 392 L HN 0.446 nan 8.230 nan 0.000 0.491 393 G N 2.043 110.909 108.800 0.110 0.000 2.225 393 G HA2 -0.258 3.701 3.960 -0.003 0.000 0.254 393 G HA3 -0.258 3.701 3.960 -0.003 0.000 0.254 393 G C 0.343 175.322 174.900 0.132 0.000 0.988 393 G CA -0.055 45.104 45.100 0.099 0.000 0.625 393 G HN 0.545 nan 8.290 nan 0.000 0.527 394 K N 0.512 121.041 120.400 0.215 0.000 2.095 394 K HA 0.413 4.731 4.320 -0.003 0.000 0.252 394 K C -0.042 176.764 176.600 0.345 0.000 0.977 394 K CA -0.843 55.602 56.287 0.263 0.000 0.900 394 K CB 0.721 33.434 32.500 0.355 0.000 1.060 394 K HN 0.114 nan 8.250 nan 0.000 0.449 395 N N 2.177 121.002 118.700 0.209 0.000 2.514 395 N HA 0.017 4.755 4.740 -0.003 0.000 0.277 395 N C 0.797 176.439 175.510 0.221 0.000 1.126 395 N CA 0.118 53.229 53.050 0.103 0.000 0.978 395 N CB 0.893 39.362 38.487 -0.029 0.000 1.106 395 N HN 0.631 nan 8.380 nan 0.000 0.461 396 I N 3.780 124.355 120.570 0.008 0.000 2.423 396 I HA -0.244 3.924 4.170 -0.003 0.000 0.254 396 I C 1.475 177.663 176.117 0.118 0.000 1.151 396 I CA 0.977 62.342 61.300 0.107 0.000 1.421 396 I CB 0.332 38.189 38.000 -0.238 0.000 1.079 396 I HN 0.370 nan 8.210 nan 0.000 0.431 397 V N 0.987 120.867 119.914 -0.058 0.000 2.594 397 V HA -0.250 3.868 4.120 -0.003 0.000 0.253 397 V C 2.094 178.167 176.094 -0.035 0.000 1.069 397 V CA 1.819 64.074 62.300 -0.075 0.000 1.082 397 V CB -0.802 30.943 31.823 -0.129 0.000 0.680 397 V HN 0.491 nan 8.190 nan 0.000 0.469 398 E N -0.560 119.621 120.200 -0.033 0.000 2.338 398 E HA -0.136 4.212 4.350 -0.003 0.000 0.197 398 E C 1.433 177.780 176.600 -0.422 0.000 1.007 398 E CA 1.074 57.343 56.400 -0.219 0.000 0.849 398 E CB -0.083 29.426 29.700 -0.319 0.000 0.774 398 E HN 0.678 nan 8.360 nan 0.000 0.506 399 F N -0.650 119.220 119.950 -0.134 0.000 2.678 399 F HA 0.165 4.690 4.527 -0.003 0.000 0.305 399 F C 0.810 176.524 175.800 -0.145 0.000 1.090 399 F CA -0.553 57.258 58.000 -0.315 0.000 1.272 399 F CB 0.602 39.073 39.000 -0.882 0.000 1.060 399 F HN -0.044 nan 8.300 nan 0.000 0.576 400 C N 1.363 120.741 119.300 0.130 0.000 2.350 400 C HA 0.291 4.749 4.460 -0.003 0.000 0.348 400 C C 0.687 175.744 174.990 0.112 0.000 1.260 400 C CA -0.673 58.477 59.018 0.222 0.000 1.966 400 C CB -0.442 27.350 27.740 0.086 0.000 2.380 400 C HN 0.379 nan 8.230 nan 0.000 0.535 401 H N 6.419 125.340 119.070 -0.248 0.000 3.094 401 H HA 0.059 4.614 4.556 -0.003 0.000 0.320 401 H C -1.535 173.606 175.328 -0.311 0.000 1.000 401 H CA -0.382 55.198 56.048 -0.780 0.000 1.413 401 H CB 0.983 30.034 29.762 -1.185 0.000 1.405 401 H HN 0.538 nan 8.280 nan 0.000 0.586 402 P HA -0.168 nan 4.420 nan 0.000 0.217 402 P C 0.908 178.260 177.300 0.087 0.000 1.151 402 P CA 1.672 64.767 63.100 -0.009 0.000 0.849 402 P CB 0.212 31.881 31.700 -0.052 0.000 0.787 403 E N -1.138 119.213 120.200 0.250 0.000 2.418 403 E HA -0.106 4.242 4.350 -0.003 0.000 0.197 403 E C 0.582 177.179 176.600 -0.005 0.000 1.026 403 E CA 0.632 57.068 56.400 0.059 0.000 0.862 403 E CB -0.278 29.389 29.700 -0.054 0.000 0.799 403 E HN 0.351 nan 8.360 nan 0.000 0.518 404 D N -0.045 120.356 120.400 0.002 0.000 2.369 404 D HA 0.010 4.648 4.640 -0.003 0.000 0.211 404 D C 1.281 177.592 176.300 0.018 0.000 1.077 404 D CA 0.160 54.175 54.000 0.025 0.000 0.842 404 D CB 0.298 41.143 40.800 0.076 0.000 0.947 404 D HN 0.158 nan 8.370 nan 0.000 0.509 405 Q N 0.182 119.984 119.800 0.003 0.000 2.172 405 Q HA -0.157 4.181 4.340 -0.003 0.000 0.200 405 Q C 1.846 177.831 176.000 -0.025 0.000 0.964 405 Q CA 0.936 56.725 55.803 -0.024 0.000 0.855 405 Q CB 0.166 28.889 28.738 -0.024 0.000 0.918 405 Q HN 0.084 nan 8.270 nan 0.000 0.444 406 Q N 1.019 120.815 119.800 -0.008 0.000 2.079 406 Q HA -0.158 4.180 4.340 -0.003 0.000 0.200 406 Q C 1.845 177.846 176.000 0.002 0.000 0.974 406 Q CA 1.040 56.842 55.803 -0.003 0.000 0.840 406 Q CB -0.295 28.445 28.738 0.003 0.000 0.898 406 Q HN 0.326 nan 8.270 nan 0.000 0.430 407 L N -0.248 120.980 121.223 0.009 0.000 2.012 407 L HA -0.129 4.209 4.340 -0.003 0.000 0.210 407 L C 2.062 178.929 176.870 -0.005 0.000 1.073 407 L CA 1.755 56.605 54.840 0.017 0.000 0.748 407 L CB -0.805 41.284 42.059 0.051 0.000 0.891 407 L HN 0.451 nan 8.230 nan 0.000 0.431 408 L N -0.806 120.389 121.223 -0.048 0.000 2.156 408 L HA -0.098 4.240 4.340 -0.003 0.000 0.208 408 L C 2.629 179.532 176.870 0.055 0.000 1.095 408 L CA 1.455 56.239 54.840 -0.093 0.000 0.770 408 L CB -0.522 41.356 42.059 -0.302 0.000 0.914 408 L HN 0.202 nan 8.230 nan 0.000 0.439 409 R N -0.626 119.885 120.500 0.018 0.000 2.075 409 R HA -0.166 4.172 4.340 -0.003 0.000 0.232 409 R C 1.952 178.296 176.300 0.073 0.000 1.126 409 R CA 1.575 57.701 56.100 0.043 0.000 0.963 409 R CB -0.429 29.868 30.300 -0.006 0.000 0.858 409 R HN 0.364 nan 8.270 nan 0.000 0.435 410 D N -0.008 120.414 120.400 0.037 0.000 2.144 410 D HA -0.138 4.500 4.640 -0.003 0.000 0.199 410 D C 1.938 178.249 176.300 0.017 0.000 0.984 410 D CA 1.556 55.572 54.000 0.026 0.000 0.834 410 D CB 0.030 40.837 40.800 0.013 0.000 0.955 410 D HN 0.149 nan 8.370 nan 0.000 0.465 411 S N -0.706 114.994 115.700 -0.001 0.000 2.353 411 S HA -0.224 4.244 4.470 -0.003 0.000 0.222 411 S C 2.095 176.612 174.600 -0.140 0.000 1.035 411 S CA 0.963 59.112 58.200 -0.084 0.000 1.025 411 S CB -1.137 61.974 63.200 -0.148 0.000 0.902 411 S HN 0.278 nan 8.310 nan 0.000 0.440 412 F N 2.408 122.307 119.950 -0.085 0.000 2.171 412 F HA -0.021 4.505 4.527 -0.002 0.000 0.300 412 F C 2.994 178.767 175.800 -0.045 0.000 1.090 412 F CA 1.651 59.603 58.000 -0.079 0.000 1.293 412 F CB -0.538 38.397 39.000 -0.107 0.000 1.013 412 F HN 0.290 nan 8.300 nan 0.000 0.486 413 Q N -0.310 119.563 119.800 0.121 0.000 2.050 413 Q HA -0.237 4.101 4.340 -0.003 0.000 0.202 413 Q C 2.194 178.212 176.000 0.030 0.000 0.980 413 Q CA 1.575 57.417 55.803 0.065 0.000 0.840 413 Q CB -0.373 28.392 28.738 0.045 0.000 0.898 413 Q HN 0.532 nan 8.270 nan 0.000 0.424 414 Q N -0.107 119.697 119.800 0.007 0.000 2.123 414 Q HA -0.091 4.247 4.340 -0.003 0.000 0.199 414 Q C 2.219 178.211 176.000 -0.015 0.000 0.966 414 Q CA 0.930 56.730 55.803 -0.006 0.000 0.845 414 Q CB -0.010 28.720 28.738 -0.014 0.000 0.907 414 Q HN 0.193 nan 8.270 nan 0.000 0.439 415 V N 0.208 120.098 119.914 -0.040 0.000 2.626 415 V HA -0.170 3.949 4.120 -0.003 0.000 0.252 415 V C 1.907 177.997 176.094 -0.007 0.000 1.067 415 V CA 1.187 63.461 62.300 -0.042 0.000 1.081 415 V CB 0.101 31.849 31.823 -0.126 0.000 0.686 415 V HN 0.163 nan 8.190 nan 0.000 0.468 416 V N -0.772 119.147 119.914 0.008 0.000 2.649 416 V HA -0.103 4.016 4.120 -0.003 0.000 0.248 416 V C 2.329 178.432 176.094 0.014 0.000 1.054 416 V CA 1.450 63.764 62.300 0.023 0.000 1.073 416 V CB -0.448 31.402 31.823 0.046 0.000 0.699 416 V HN 0.495 nan 8.190 nan 0.000 0.463 417 K N 0.049 120.456 120.400 0.011 0.000 2.026 417 K HA -0.004 4.315 4.320 -0.003 0.000 0.208 417 K C 0.755 177.356 176.600 0.002 0.000 1.048 417 K CA 1.036 57.327 56.287 0.006 0.000 0.929 417 K CB -0.018 32.485 32.500 0.005 0.000 0.713 417 K HN 0.295 nan 8.250 nan 0.000 0.439 418 L N 2.435 123.658 121.223 0.001 0.000 2.417 418 L HA 0.167 4.506 4.340 -0.003 0.000 0.258 418 L C -0.731 176.141 176.870 0.003 0.000 1.088 418 L CA -0.463 54.376 54.840 -0.001 0.000 0.975 418 L CB 0.872 42.929 42.059 -0.003 0.000 1.341 418 L HN -0.028 nan 8.230 nan 0.000 0.431 419 K N 1.514 121.913 120.400 -0.001 0.000 2.472 419 K HA 0.209 4.528 4.320 -0.003 0.000 0.280 419 K C 1.144 177.748 176.600 0.006 0.000 1.028 419 K CA 0.996 57.284 56.287 0.001 0.000 1.045 419 K CB 0.513 33.002 32.500 -0.019 0.000 0.902 419 K HN 0.736 nan 8.250 nan 0.000 0.478 420 G N 1.936 110.764 108.800 0.046 0.000 2.234 420 G HA2 -0.323 3.635 3.960 -0.003 0.000 0.235 420 G HA3 -0.323 3.635 3.960 -0.003 0.000 0.235 420 G C 0.031 174.957 174.900 0.042 0.000 0.997 420 G CA 0.350 45.484 45.100 0.056 0.000 0.623 420 G HN 0.705 nan 8.290 nan 0.000 0.514 421 Q N 0.566 120.387 119.800 0.034 0.000 2.392 421 Q HA 0.578 4.916 4.340 -0.003 0.000 0.262 421 Q C -0.243 175.789 176.000 0.054 0.000 1.003 421 Q CA -0.317 55.496 55.803 0.017 0.000 0.888 421 Q CB 1.601 30.342 28.738 0.005 0.000 1.260 421 Q HN 0.407 nan 8.270 nan 0.000 0.435 422 V N 4.005 123.930 119.914 0.018 0.000 2.435 422 V HA 0.437 4.555 4.120 -0.003 0.000 0.290 422 V C -0.040 176.069 176.094 0.025 0.000 1.030 422 V CA -0.728 61.599 62.300 0.045 0.000 0.881 422 V CB 0.965 32.769 31.823 -0.031 0.000 0.983 422 V HN 0.709 nan 8.190 nan 0.000 0.445 423 L N 2.947 124.188 121.223 0.030 0.000 2.319 423 L HA 0.724 5.062 4.340 -0.003 0.000 0.267 423 L C -0.055 176.822 176.870 0.011 0.000 1.011 423 L CA -0.427 54.414 54.840 0.001 0.000 0.818 423 L CB 2.216 44.256 42.059 -0.033 0.000 1.316 423 L HN 0.641 nan 8.230 nan 0.000 0.432 424 S N 0.766 116.475 115.700 0.015 0.000 2.532 424 S HA 0.737 5.205 4.470 -0.003 0.000 0.299 424 S C -1.057 173.575 174.600 0.053 0.000 1.105 424 S CA -0.443 57.779 58.200 0.037 0.000 1.018 424 S CB 1.827 65.049 63.200 0.036 0.000 1.021 424 S HN 0.407 nan 8.310 nan 0.000 0.483 428 R N 1.671 121.969 120.500 -0.337 0.000 2.265 428 R HA 0.561 4.899 4.340 -0.003 0.000 0.319 428 R C -1.748 174.628 176.300 0.127 0.000 1.006 428 R CA -0.619 55.205 56.100 -0.460 0.000 0.880 428 R CB 1.460 31.271 30.300 -0.815 0.000 1.077 428 R HN 0.664 nan 8.270 nan 0.000 0.454 429 F N 3.312 123.316 119.950 0.090 0.000 2.469 429 F HA 0.349 4.874 4.527 -0.003 0.000 0.332 429 F C 0.351 176.468 175.800 0.530 0.000 1.103 429 F CA -1.113 57.126 58.000 0.398 0.000 0.979 429 F CB 0.984 40.108 39.000 0.207 0.000 1.137 429 F HN 0.411 nan 8.300 nan 0.000 0.463 430 R N 3.791 124.637 120.500 0.576 0.000 2.370 430 R HA 0.371 4.709 4.340 -0.003 0.000 0.309 430 R C -0.381 176.256 176.300 0.561 0.000 1.059 430 R CA -0.370 55.881 56.100 0.251 0.000 0.981 430 R CB 0.619 30.887 30.300 -0.054 0.000 0.972 430 R HN 0.664 nan 8.270 nan 0.000 0.437 431 S N 1.976 117.849 115.700 0.288 0.000 2.632 431 S HA 0.103 4.571 4.470 -0.003 0.000 0.271 431 S C 0.872 175.469 174.600 -0.004 0.000 1.260 431 S CA -0.787 57.541 58.200 0.212 0.000 1.010 431 S CB 1.756 64.992 63.200 0.059 0.000 0.965 431 S HN 0.818 nan 8.310 nan 0.000 0.534 432 K N 1.591 121.751 120.400 -0.400 0.000 2.211 432 K HA -0.068 4.251 4.320 -0.003 0.000 0.204 432 K C 1.004 177.450 176.600 -0.256 0.000 1.047 432 K CA 1.795 57.726 56.287 -0.594 0.000 0.935 432 K CB -0.637 31.336 32.500 -0.878 0.000 0.728 432 K HN 0.776 nan 8.250 nan 0.000 0.452 433 N N 0.810 119.400 118.700 -0.184 0.000 2.434 433 N HA 0.014 4.752 4.740 -0.003 0.000 0.196 433 N C -0.817 174.623 175.510 -0.116 0.000 1.183 433 N CA 0.145 53.119 53.050 -0.126 0.000 0.849 433 N CB 0.309 38.738 38.487 -0.097 0.000 0.992 433 N HN 0.172 nan 8.380 nan 0.000 0.460 434 Q N -0.150 119.565 119.800 -0.141 0.000 2.478 434 Q HA -0.214 4.124 4.340 -0.003 0.000 0.286 434 Q C -1.057 174.801 176.000 -0.237 0.000 1.299 434 Q CA 0.709 56.393 55.803 -0.199 0.000 0.826 434 Q CB -1.782 26.861 28.738 -0.158 0.000 1.199 434 Q HN 0.671 nan 8.270 nan 0.000 0.451 435 E N -1.054 119.021 120.200 -0.207 0.000 2.312 435 E HA 0.492 4.840 4.350 -0.003 0.000 0.267 435 E C -0.983 175.516 176.600 -0.168 0.000 0.894 435 E CA -1.100 55.191 56.400 -0.183 0.000 0.773 435 E CB 1.020 30.696 29.700 -0.040 0.000 1.241 435 E HN 0.210 nan 8.360 nan 0.000 0.432 436 W N 2.421 123.741 121.300 0.033 0.000 2.356 436 W HA 0.300 4.958 4.660 -0.002 0.000 0.311 436 W C -0.347 176.139 176.519 -0.054 0.000 1.328 436 W CA -0.686 56.653 57.345 -0.011 0.000 1.251 436 W CB 0.652 30.074 29.460 -0.062 0.000 1.280 436 W HN 0.223 nan 8.180 nan 0.000 0.524 437 L N 3.649 125.016 121.223 0.240 0.000 2.296 437 L HA 0.432 4.771 4.340 -0.003 0.000 0.286 437 L C 0.069 176.946 176.870 0.011 0.000 1.023 437 L CA -0.922 53.998 54.840 0.133 0.000 0.812 437 L CB 0.673 42.824 42.059 0.152 0.000 1.223 437 L HN 0.481 nan 8.230 nan 0.000 0.421 441 T N 2.880 117.540 114.554 0.175 0.000 2.779 441 T HA 0.322 4.671 4.350 -0.003 0.000 0.280 441 T C -0.151 174.602 174.700 0.088 0.000 0.987 441 T CA -0.448 61.739 62.100 0.145 0.000 0.966 441 T CB 1.400 70.442 68.868 0.290 0.000 0.933 441 T HN 0.569 nan 8.240 nan 0.000 0.442 442 S N 2.538 118.276 115.700 0.063 0.000 2.585 442 S HA 0.781 5.249 4.470 -0.003 0.000 0.277 442 S C -0.063 174.578 174.600 0.068 0.000 1.241 442 S CA -0.773 57.470 58.200 0.073 0.000 1.041 442 S CB 1.034 64.294 63.200 0.100 0.000 0.987 442 S HN 0.762 nan 8.310 nan 0.000 0.512 443 S N 1.503 117.236 115.700 0.055 0.000 2.540 443 S HA 0.856 5.324 4.470 -0.003 0.000 0.275 443 S C -0.907 173.763 174.600 0.117 0.000 1.123 443 S CA -1.001 57.181 58.200 -0.030 0.000 0.907 443 S CB 0.831 63.848 63.200 -0.305 0.000 1.081 443 S HN 1.432 nan 8.310 nan 0.000 0.476 444 F N -1.411 118.514 119.950 -0.043 0.000 2.693 444 F HA 0.781 5.307 4.527 -0.002 0.000 0.309 444 F C -0.487 175.336 175.800 0.038 0.000 1.129 444 F CA -0.780 57.213 58.000 -0.013 0.000 0.948 444 F CB 0.840 39.846 39.000 0.010 0.000 1.315 444 F HN 0.689 nan 8.300 nan 0.000 0.447 445 T N -0.080 114.538 114.554 0.105 0.000 2.856 445 T HA 0.516 4.864 4.350 -0.003 0.000 0.292 445 T C -0.933 173.847 174.700 0.133 0.000 0.980 445 T CA -0.267 61.852 62.100 0.033 0.000 1.091 445 T CB 0.996 69.878 68.868 0.023 0.000 0.936 445 T HN 0.681 nan 8.240 nan 0.000 0.503 446 F N 2.524 122.378 119.950 -0.161 0.000 2.410 446 F HA 0.539 5.064 4.527 -0.003 0.000 0.349 446 F C -0.184 175.471 175.800 -0.242 0.000 1.117 446 F CA -0.853 57.047 58.000 -0.167 0.000 1.104 446 F CB 1.369 40.141 39.000 -0.379 0.000 1.122 446 F HN 0.498 nan 8.300 nan 0.000 0.483 447 Q N 4.597 123.894 119.800 -0.839 0.000 2.256 447 Q HA 0.224 4.563 4.340 -0.003 0.000 0.257 447 Q C -0.188 175.317 176.000 -0.825 0.000 0.936 447 Q CA -0.579 54.857 55.803 -0.613 0.000 0.903 447 Q CB 0.966 29.477 28.738 -0.379 0.000 1.263 447 Q HN 0.644 nan 8.270 nan 0.000 0.440 448 N N 3.698 122.148 118.700 -0.417 0.000 2.412 448 N HA -0.024 4.714 4.740 -0.003 0.000 0.258 448 N C -1.685 173.641 175.510 -0.306 0.000 1.236 448 N CA -0.821 52.072 53.050 -0.261 0.000 0.882 448 N CB 0.877 39.327 38.487 -0.061 0.000 1.066 448 N HN 0.360 nan 8.380 nan 0.000 0.465 449 P HA -0.088 nan 4.420 nan 0.000 0.226 449 P C 0.228 177.255 177.300 -0.456 0.000 1.153 449 P CA 1.252 64.068 63.100 -0.474 0.000 0.777 449 P CB 0.073 31.400 31.700 -0.621 0.000 0.794 450 Y N 0.325 120.598 120.300 -0.045 0.000 2.522 450 Y HA 0.060 4.608 4.550 -0.003 0.000 0.277 450 Y C 2.691 178.572 175.900 -0.032 0.000 1.104 450 Y CA 1.167 59.251 58.100 -0.028 0.000 1.260 450 Y CB -0.619 37.835 38.460 -0.009 0.000 1.151 450 Y HN 0.056 nan 8.280 nan 0.000 0.539 451 S N -1.878 113.875 115.700 0.088 0.000 2.505 451 S HA 0.125 4.593 4.470 -0.003 0.000 0.216 451 S C 0.685 175.275 174.600 -0.017 0.000 1.018 451 S CA 0.563 58.787 58.200 0.039 0.000 0.911 451 S CB 0.111 63.337 63.200 0.043 0.000 0.818 451 S HN 0.301 nan 8.310 nan 0.000 0.497 452 D N 1.140 121.500 120.400 -0.067 0.000 3.079 452 D HA -0.169 4.469 4.640 -0.003 0.000 0.214 452 D C -0.430 175.813 176.300 -0.096 0.000 1.145 452 D CA 1.166 55.103 54.000 -0.104 0.000 0.958 452 D CB -1.571 39.182 40.800 -0.079 0.000 1.117 452 D HN 0.770 nan 8.370 nan 0.000 0.416 453 E N 0.012 120.168 120.200 -0.073 0.000 2.373 453 E HA 0.328 4.676 4.350 -0.003 0.000 0.263 453 E C 0.629 177.176 176.600 -0.089 0.000 1.073 453 E CA -0.561 55.806 56.400 -0.056 0.000 0.894 453 E CB 0.761 30.449 29.700 -0.021 0.000 1.008 453 E HN 0.300 nan 8.360 nan 0.000 0.420 454 I N 2.849 123.382 120.570 -0.062 0.000 2.587 454 I HA -0.105 4.063 4.170 -0.003 0.000 0.284 454 I C 1.335 177.420 176.117 -0.053 0.000 1.134 454 I CA 0.612 61.872 61.300 -0.067 0.000 1.410 454 I CB 0.232 38.222 38.000 -0.016 0.000 1.392 454 I HN 0.617 nan 8.210 nan 0.000 0.545 455 E N 5.917 126.042 120.200 -0.124 0.000 2.102 455 E HA 0.011 4.360 4.350 -0.003 0.000 0.190 455 E C -0.783 175.820 176.600 0.004 0.000 0.971 455 E CA 0.810 57.149 56.400 -0.102 0.000 0.821 455 E CB 0.440 29.999 29.700 -0.235 0.000 0.777 455 E HN 0.698 nan 8.360 nan 0.000 0.460 456 Y N -2.411 117.974 120.300 0.143 0.000 2.779 456 Y HA 0.448 4.997 4.550 -0.003 0.000 0.340 456 Y C -1.146 174.790 175.900 0.059 0.000 1.252 456 Y CA -1.236 56.922 58.100 0.095 0.000 1.072 456 Y CB 0.701 39.198 38.460 0.062 0.000 1.343 456 Y HN -0.295 nan 8.280 nan 0.000 0.450 457 I N 2.902 123.653 120.570 0.303 0.000 2.359 457 I HA 0.385 4.553 4.170 -0.003 0.000 0.294 457 I C -0.598 175.580 176.117 0.103 0.000 0.987 457 I CA -0.624 60.746 61.300 0.118 0.000 1.225 457 I CB 1.306 39.383 38.000 0.127 0.000 1.366 457 I HN 0.421 nan 8.210 nan 0.000 0.466 458 I N 5.737 126.163 120.570 -0.240 0.000 2.321 458 I HA 0.279 4.447 4.170 -0.003 0.000 0.291 458 I C -0.611 175.376 176.117 -0.216 0.000 0.998 458 I CA -0.302 60.833 61.300 -0.275 0.000 1.227 458 I CB 1.113 38.748 38.000 -0.608 0.000 1.368 458 I HN 0.524 nan 8.210 nan 0.000 0.466 459 C N 4.312 123.624 119.300 0.020 0.000 2.351 459 C HA 0.486 4.945 4.460 -0.003 0.000 0.326 459 C C 0.508 175.518 174.990 0.033 0.000 1.272 459 C CA -0.388 58.649 59.018 0.032 0.000 1.650 459 C CB 1.200 28.994 27.740 0.090 0.000 2.257 459 C HN 0.665 nan 8.230 nan 0.000 0.505 460 T N 4.276 118.842 114.554 0.021 0.000 2.788 460 T HA 0.303 4.651 4.350 -0.003 0.000 0.296 460 T C -0.279 174.362 174.700 -0.098 0.000 1.009 460 T CA -0.324 61.760 62.100 -0.026 0.000 0.949 460 T CB 0.078 68.975 68.868 0.047 0.000 0.946 460 T HN 0.604 nan 8.240 nan 0.000 0.453 461 N N 3.078 121.595 118.700 -0.303 0.000 2.469 461 N HA 0.304 5.042 4.740 -0.003 0.000 0.253 461 N C -0.731 174.612 175.510 -0.279 0.000 0.970 461 N CA -0.409 52.422 53.050 -0.365 0.000 0.940 461 N CB 1.673 39.662 38.487 -0.830 0.000 1.128 461 N HN 0.416 nan 8.380 nan 0.000 0.503 462 T N 0.964 115.453 114.554 -0.108 0.000 2.770 462 T HA 0.204 4.553 4.350 -0.003 0.000 0.283 462 T C 0.316 175.010 174.700 -0.011 0.000 0.988 462 T CA -0.733 61.342 62.100 -0.042 0.000 0.957 462 T CB 1.116 69.979 68.868 -0.009 0.000 0.930 462 T HN 0.360 nan 8.240 nan 0.000 0.443 463 N N 3.418 122.126 118.700 0.014 0.000 2.420 463 N HA 0.303 5.041 4.740 -0.003 0.000 0.262 463 N C 0.290 175.837 175.510 0.061 0.000 1.144 463 N CA -0.438 52.638 53.050 0.044 0.000 0.952 463 N CB 0.617 39.135 38.487 0.052 0.000 1.081 463 N HN 0.460 nan 8.380 nan 0.000 0.480 464 V N 0.000 119.969 119.914 0.092 0.000 2.409 464 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 464 V CA 0.000 62.345 62.300 0.075 0.000 1.235 464 V CB 0.000 31.852 31.823 0.048 0.000 1.184 464 V HN 0.000 nan 8.190 nan 0.000 0.556