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 1qb2_1_B DATA FIRST_RESID 326 DATA SEQUENCE QFTLRDMYEQ FQNIMKMGPF SQILGMIPGF GTDFMSKGNE QESMARLKKL DATA SEQUENCE MTIMDSMNDQ ELDSTDGAKV FSKQPGRIQR VARGSGVSTR DVQELLTQYT DATA SEQUENCE KFAQMVKKM 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 326 Q HA 0.000 nan 4.340 nan 0.000 0.214 326 Q C 0.000 176.115 176.000 0.191 0.000 1.003 326 Q CA 0.000 55.861 55.803 0.096 0.000 1.022 326 Q CB 0.000 28.791 28.738 0.089 0.000 1.108 327 F N 2.928 122.870 119.950 -0.013 0.000 2.831 327 F HA 0.458 4.986 4.527 0.000 0.000 0.346 327 F C -0.436 175.349 175.800 -0.024 0.000 1.224 327 F CA -0.250 57.739 58.000 -0.018 0.000 1.048 327 F CB 1.325 40.316 39.000 -0.016 0.000 1.339 327 F HN 0.179 nan 8.300 nan 0.000 0.514 328 T N 1.741 115.996 114.554 -0.499 0.000 2.893 328 T HA 0.435 4.786 4.350 0.001 0.000 0.279 328 T C 1.171 175.500 174.700 -0.619 0.000 0.991 328 T CA -0.701 61.150 62.100 -0.414 0.000 0.950 328 T CB 1.247 69.970 68.868 -0.240 0.000 1.223 328 T HN 0.575 nan 8.240 nan 0.000 0.585 329 L N -0.311 120.693 121.223 -0.364 0.000 2.217 329 L HA 0.109 4.449 4.340 0.001 0.000 0.211 329 L C 3.051 179.744 176.870 -0.296 0.000 1.107 329 L CA 0.878 55.527 54.840 -0.318 0.000 0.783 329 L CB -0.400 41.551 42.059 -0.181 0.000 0.919 329 L HN 0.695 nan 8.230 nan 0.000 0.442 330 R N 0.388 120.733 120.500 -0.258 0.000 2.092 330 R HA -0.169 4.172 4.340 0.001 0.000 0.231 330 R C 1.719 177.917 176.300 -0.169 0.000 1.119 330 R CA 1.565 57.553 56.100 -0.186 0.000 0.970 330 R CB -0.204 30.002 30.300 -0.158 0.000 0.864 330 R HN 0.234 nan 8.270 nan 0.000 0.440 331 D N -0.079 120.138 120.400 -0.305 0.000 2.178 331 D HA -0.179 4.462 4.640 0.001 0.000 0.202 331 D C 1.732 177.893 176.300 -0.231 0.000 0.974 331 D CA 1.369 55.211 54.000 -0.264 0.000 0.841 331 D CB -0.134 40.436 40.800 -0.383 0.000 0.953 331 D HN 0.351 nan 8.370 nan 0.000 0.478 332 M N -0.900 118.428 119.600 -0.453 0.000 2.200 332 M HA -0.178 4.303 4.480 0.001 0.000 0.265 332 M C 2.115 178.046 176.300 -0.614 0.000 1.066 332 M CA 1.130 56.171 55.300 -0.431 0.000 1.127 332 M CB -0.055 32.242 32.600 -0.505 0.000 1.379 332 M HN -0.024 nan 8.290 nan 0.000 0.420 333 Y N 1.437 121.450 120.300 -0.478 0.000 2.097 333 Y HA -0.282 4.269 4.550 0.000 0.000 0.282 333 Y C 1.991 177.836 175.900 -0.091 0.000 1.152 333 Y CA 2.483 60.417 58.100 -0.277 0.000 1.136 333 Y CB -0.291 38.075 38.460 -0.156 0.000 0.975 333 Y HN 0.350 nan 8.280 nan 0.000 0.498 334 E N -0.548 119.717 120.200 0.107 0.000 2.058 334 E HA -0.273 4.078 4.350 0.001 0.000 0.194 334 E C 2.122 178.760 176.600 0.064 0.000 0.997 334 E CA 1.390 57.844 56.400 0.090 0.000 0.801 334 E CB -0.165 29.587 29.700 0.086 0.000 0.746 334 E HN 0.516 nan 8.360 nan 0.000 0.450 335 Q N -0.407 119.438 119.800 0.076 0.000 2.224 335 Q HA -0.105 4.235 4.340 0.001 0.000 0.203 335 Q C 1.924 178.088 176.000 0.274 0.000 0.970 335 Q CA 0.885 56.781 55.803 0.155 0.000 0.865 335 Q CB -0.071 28.784 28.738 0.194 0.000 0.922 335 Q HN 0.298 nan 8.270 nan 0.000 0.445 336 F N 0.856 120.785 119.950 -0.035 0.000 2.293 336 F HA -0.043 4.485 4.527 0.000 0.000 0.297 336 F C 2.412 178.136 175.800 -0.126 0.000 1.089 336 F CA 0.566 58.513 58.000 -0.087 0.000 1.377 336 F CB -0.602 38.310 39.000 -0.146 0.000 1.051 336 F HN 0.163 nan 8.300 nan 0.000 0.511 337 Q N 0.107 119.928 119.800 0.035 0.000 2.119 337 Q HA -0.159 4.181 4.340 0.001 0.000 0.201 337 Q C 1.933 177.949 176.000 0.026 0.000 0.972 337 Q CA 1.253 57.037 55.803 -0.031 0.000 0.847 337 Q CB 0.026 28.730 28.738 -0.057 0.000 0.903 337 Q HN 0.215 nan 8.270 nan 0.000 0.433 338 N N 0.259 118.992 118.700 0.055 0.000 2.142 338 N HA -0.108 4.633 4.740 0.001 0.000 0.186 338 N C 1.599 177.142 175.510 0.054 0.000 1.023 338 N CA 1.068 54.151 53.050 0.056 0.000 0.852 338 N CB -0.106 38.418 38.487 0.063 0.000 0.998 338 N HN 0.302 nan 8.380 nan 0.000 0.424 339 I N 0.429 121.032 120.570 0.056 0.000 2.439 339 I HA -0.141 4.029 4.170 0.001 0.000 0.251 339 I C 1.801 177.927 176.117 0.014 0.000 1.139 339 I CA 0.647 61.964 61.300 0.028 0.000 1.438 339 I CB -0.112 37.890 38.000 0.003 0.000 1.085 339 I HN 0.085 nan 8.210 nan 0.000 0.427 340 M N 0.161 119.766 119.600 0.008 0.000 2.296 340 M HA -0.132 4.348 4.480 0.001 0.000 0.265 340 M C 2.117 178.441 176.300 0.040 0.000 1.064 340 M CA 1.493 56.793 55.300 -0.000 0.000 1.109 340 M CB -0.781 31.809 32.600 -0.017 0.000 1.396 340 M HN 0.109 nan 8.290 nan 0.000 0.430 341 K N 0.766 121.206 120.400 0.067 0.000 1.995 341 K HA 0.009 4.329 4.320 0.001 0.000 0.207 341 K C 1.855 178.581 176.600 0.209 0.000 1.041 341 K CA 1.258 57.618 56.287 0.121 0.000 0.942 341 K CB -0.816 31.742 32.500 0.096 0.000 0.731 341 K HN 0.480 nan 8.250 nan 0.000 0.439 342 M N -0.463 119.236 119.600 0.164 0.000 2.632 342 M HA 0.100 4.580 4.480 0.001 0.000 0.256 342 M C 1.676 178.107 176.300 0.218 0.000 1.080 342 M CA 1.508 56.938 55.300 0.217 0.000 1.084 342 M CB -0.832 31.826 32.600 0.098 0.000 1.439 342 M HN 0.025 nan 8.290 nan 0.000 0.509 343 G N 2.495 111.373 108.800 0.130 0.000 2.587 343 G HA2 -0.186 3.775 3.960 0.001 0.000 0.217 343 G HA3 -0.186 3.775 3.960 0.001 0.000 0.217 343 G C -0.512 174.413 174.900 0.042 0.000 1.240 343 G CA 1.049 46.184 45.100 0.057 0.000 0.794 343 G HN 0.489 nan 8.290 nan 0.000 0.580 344 P HA -0.108 nan 4.420 nan 0.000 0.216 344 P C 1.508 178.723 177.300 -0.141 0.000 1.150 344 P CA 1.087 64.114 63.100 -0.121 0.000 0.837 344 P CB -0.246 31.319 31.700 -0.224 0.000 0.786 345 F N 0.494 120.481 119.950 0.062 0.000 2.186 345 F HA -0.094 4.433 4.527 0.001 0.000 0.299 345 F C 2.954 178.799 175.800 0.076 0.000 1.090 345 F CA 1.548 59.631 58.000 0.139 0.000 1.307 345 F CB -1.138 37.987 39.000 0.209 0.000 1.019 345 F HN -0.045 nan 8.300 nan 0.000 0.489 346 S N -0.534 115.290 115.700 0.207 0.000 2.419 346 S HA -0.231 4.239 4.470 0.001 0.000 0.233 346 S C 2.058 176.646 174.600 -0.021 0.000 1.016 346 S CA 1.277 59.519 58.200 0.069 0.000 0.974 346 S CB -0.297 62.917 63.200 0.024 0.000 0.786 346 S HN 0.499 nan 8.310 nan 0.000 0.492 347 Q N 0.163 119.944 119.800 -0.032 0.000 2.049 347 Q HA -0.024 4.317 4.340 0.001 0.000 0.198 347 Q C 2.084 178.027 176.000 -0.096 0.000 0.971 347 Q CA 1.571 57.334 55.803 -0.068 0.000 0.833 347 Q CB -0.194 28.500 28.738 -0.073 0.000 0.896 347 Q HN 0.616 nan 8.270 nan 0.000 0.434 348 I N 0.818 121.306 120.570 -0.137 0.000 2.208 348 I HA -0.319 3.851 4.170 0.001 0.000 0.245 348 I C 2.376 178.290 176.117 -0.339 0.000 1.097 348 I CA 0.923 62.075 61.300 -0.248 0.000 1.363 348 I CB -0.257 37.547 38.000 -0.326 0.000 1.051 348 I HN 0.333 nan 8.210 nan 0.000 0.413 349 L N 0.544 121.578 121.223 -0.316 0.000 2.187 349 L HA -0.165 4.175 4.340 0.001 0.000 0.213 349 L C 2.272 179.183 176.870 0.069 0.000 1.100 349 L CA 1.517 56.252 54.840 -0.174 0.000 0.765 349 L CB -0.541 41.530 42.059 0.020 0.000 0.904 349 L HN 0.322 nan 8.230 nan 0.000 0.437 350 G N -1.018 107.794 108.800 0.019 0.000 2.813 350 G HA2 -0.084 3.876 3.960 0.001 0.000 0.209 350 G HA3 -0.084 3.876 3.960 0.001 0.000 0.209 350 G C 1.181 176.143 174.900 0.102 0.000 1.150 350 G CA -0.117 45.045 45.100 0.103 0.000 0.785 350 G HN 0.341 nan 8.290 nan 0.000 0.535 351 M N 0.544 120.161 119.600 0.029 0.000 2.549 351 M HA 0.436 4.917 4.480 0.001 0.000 0.273 351 M C -0.530 175.783 176.300 0.020 0.000 1.213 351 M CA 0.289 55.594 55.300 0.009 0.000 0.976 351 M CB 0.597 33.171 32.600 -0.044 0.000 1.457 351 M HN -0.047 nan 8.290 nan 0.000 0.485 352 I N 2.204 122.832 120.570 0.097 0.000 2.466 352 I HA 0.406 4.576 4.170 0.001 0.000 0.289 352 I C -2.119 174.058 176.117 0.100 0.000 1.026 352 I CA -2.016 59.340 61.300 0.093 0.000 1.078 352 I CB 2.287 40.374 38.000 0.144 0.000 1.249 352 I HN -0.029 nan 8.210 nan 0.000 0.429 353 P HA 0.252 nan 4.420 nan 0.000 0.275 353 P C 0.584 177.689 177.300 -0.325 0.000 1.266 353 P CA 0.143 63.183 63.100 -0.099 0.000 0.793 353 P CB 1.083 32.738 31.700 -0.075 0.000 1.074 354 G N -0.789 107.830 108.800 -0.302 0.000 2.194 354 G HA2 -0.249 3.711 3.960 0.001 0.000 0.236 354 G HA3 -0.249 3.711 3.960 0.001 0.000 0.236 354 G C 0.356 174.950 174.900 -0.509 0.000 0.987 354 G CA -0.192 44.655 45.100 -0.422 0.000 0.635 354 G HN 0.436 nan 8.290 nan 0.000 0.520 355 F N 2.127 121.899 119.950 -0.297 0.000 2.645 355 F HA 0.453 4.980 4.527 0.001 0.000 0.300 355 F C 1.817 177.476 175.800 -0.235 0.000 1.115 355 F CA 0.606 58.316 58.000 -0.483 0.000 1.355 355 F CB 0.423 38.646 39.000 -1.295 0.000 1.026 355 F HN 0.694 nan 8.300 nan 0.000 0.536 356 G N 0.680 109.485 108.800 0.009 0.000 2.752 356 G HA2 -0.237 3.723 3.960 0.001 0.000 0.234 356 G HA3 -0.237 3.723 3.960 0.001 0.000 0.234 356 G C -0.252 174.703 174.900 0.091 0.000 1.367 356 G CA -0.624 44.505 45.100 0.047 0.000 0.879 356 G HN 0.127 nan 8.290 nan 0.000 0.563 357 T N 1.072 115.676 114.554 0.085 0.000 2.909 357 T HA 0.500 4.851 4.350 0.001 0.000 0.289 357 T C 0.067 174.838 174.700 0.119 0.000 1.005 357 T CA 0.789 62.942 62.100 0.088 0.000 1.084 357 T CB 0.877 69.779 68.868 0.056 0.000 0.975 357 T HN 0.972 nan 8.240 nan 0.000 0.509 358 D N 0.787 121.255 120.400 0.114 0.000 2.746 358 D HA -0.171 4.469 4.640 0.001 0.000 0.241 358 D C -0.730 175.661 176.300 0.152 0.000 1.140 358 D CA 0.396 54.456 54.000 0.100 0.000 0.707 358 D CB -1.169 39.667 40.800 0.059 0.000 1.034 358 D HN 0.462 nan 8.370 nan 0.000 0.423 359 F N 1.408 121.367 119.950 0.015 0.000 2.434 359 F HA 0.277 4.805 4.527 0.001 0.000 0.358 359 F C 1.121 176.891 175.800 -0.051 0.000 1.136 359 F CA -0.571 57.423 58.000 -0.010 0.000 1.157 359 F CB 0.118 39.127 39.000 0.014 0.000 1.167 359 F HN 0.211 nan 8.300 nan 0.000 0.539 360 M N 4.262 123.568 119.600 -0.490 0.000 3.105 360 M HA -0.209 4.271 4.480 0.001 0.000 0.177 360 M C -0.849 175.312 176.300 -0.232 0.000 1.237 360 M CA 0.640 55.656 55.300 -0.473 0.000 0.784 360 M CB -1.870 30.287 32.600 -0.738 0.000 1.264 360 M HN 0.518 nan 8.290 nan 0.000 0.715 361 S N 0.326 115.948 115.700 -0.131 0.000 2.668 361 S HA 0.582 5.052 4.470 0.001 0.000 0.277 361 S C 0.356 174.923 174.600 -0.054 0.000 1.170 361 S CA -1.024 57.130 58.200 -0.077 0.000 0.994 361 S CB 2.619 65.794 63.200 -0.041 0.000 1.051 361 S HN 0.596 nan 8.310 nan 0.000 0.484 362 K N 1.406 121.775 120.400 -0.052 0.000 3.478 362 K HA -0.302 4.018 4.320 0.001 0.000 0.200 362 K C 1.369 177.948 176.600 -0.035 0.000 0.746 362 K CA 1.744 58.008 56.287 -0.038 0.000 0.572 362 K CB -1.458 31.026 32.500 -0.026 0.000 0.767 362 K HN 0.760 nan 8.250 nan 0.000 0.790 363 G N 0.955 109.740 108.800 -0.023 0.000 3.088 363 G HA2 0.016 3.976 3.960 0.001 0.000 0.212 363 G HA3 0.016 3.976 3.960 0.001 0.000 0.212 363 G C 0.078 174.969 174.900 -0.014 0.000 1.173 363 G CA 0.255 45.345 45.100 -0.017 0.000 0.779 363 G HN 0.431 nan 8.290 nan 0.000 0.540 364 N N 0.285 118.972 118.700 -0.022 0.000 2.908 364 N HA 0.177 4.918 4.740 0.001 0.000 0.316 364 N C 0.857 176.339 175.510 -0.046 0.000 1.619 364 N CA -0.165 52.877 53.050 -0.014 0.000 1.045 364 N CB 0.695 39.184 38.487 0.005 0.000 1.357 364 N HN 0.156 nan 8.380 nan 0.000 0.501 365 E N 0.069 120.241 120.200 -0.046 0.000 2.413 365 E HA -0.007 4.343 4.350 0.001 0.000 0.203 365 E C 1.256 177.833 176.600 -0.039 0.000 0.957 365 E CA 0.294 56.653 56.400 -0.068 0.000 0.950 365 E CB 0.514 30.174 29.700 -0.067 0.000 0.957 365 E HN 0.458 nan 8.360 nan 0.000 0.497 366 Q N 0.601 120.392 119.800 -0.015 0.000 2.096 366 Q HA -0.082 4.258 4.340 0.001 0.000 0.197 366 Q C 1.672 177.685 176.000 0.020 0.000 0.964 366 Q CA 1.020 56.824 55.803 0.000 0.000 0.838 366 Q CB 0.308 29.048 28.738 0.003 0.000 0.906 366 Q HN 0.207 nan 8.270 nan 0.000 0.444 367 E N -0.337 119.882 120.200 0.032 0.000 2.106 367 E HA -0.111 4.240 4.350 0.001 0.000 0.192 367 E C 2.088 178.751 176.600 0.105 0.000 0.984 367 E CA 1.130 57.568 56.400 0.064 0.000 0.806 367 E CB 0.093 29.836 29.700 0.072 0.000 0.750 367 E HN 0.205 nan 8.360 nan 0.000 0.458 368 S N 0.619 116.373 115.700 0.091 0.000 2.382 368 S HA -0.105 4.365 4.470 0.001 0.000 0.228 368 S C 1.871 176.542 174.600 0.118 0.000 1.027 368 S CA 0.932 59.216 58.200 0.140 0.000 0.991 368 S CB -0.002 63.098 63.200 -0.167 0.000 0.823 368 S HN 0.207 nan 8.310 nan 0.000 0.469 369 M N 0.993 120.616 119.600 0.038 0.000 2.288 369 M HA 0.185 4.665 4.480 0.001 0.000 0.266 369 M C 2.396 178.733 176.300 0.062 0.000 1.072 369 M CA 0.764 56.084 55.300 0.035 0.000 1.132 369 M CB -1.642 30.960 32.600 0.004 0.000 1.386 369 M HN 0.344 nan 8.290 nan 0.000 0.432 370 A N 0.322 123.182 122.820 0.066 0.000 2.019 370 A HA -0.147 4.174 4.320 0.001 0.000 0.219 370 A C 2.353 179.988 177.584 0.086 0.000 1.164 370 A CA 1.282 53.357 52.037 0.064 0.000 0.644 370 A CB -0.490 18.543 19.000 0.055 0.000 0.805 370 A HN 0.450 nan 8.150 nan 0.000 0.449 371 R N -0.505 120.071 120.500 0.128 0.000 2.062 371 R HA 0.054 4.394 4.340 0.001 0.000 0.229 371 R C 1.998 178.394 176.300 0.160 0.000 1.128 371 R CA 1.330 57.526 56.100 0.161 0.000 0.960 371 R CB -0.497 29.942 30.300 0.232 0.000 0.855 371 R HN 0.468 nan 8.270 nan 0.000 0.432 372 L N 1.032 122.348 121.223 0.155 0.000 2.079 372 L HA -0.206 4.134 4.340 0.001 0.000 0.210 372 L C 2.654 179.580 176.870 0.094 0.000 1.081 372 L CA 1.422 56.343 54.840 0.136 0.000 0.752 372 L CB -0.473 41.651 42.059 0.107 0.000 0.896 372 L HN 0.225 nan 8.230 nan 0.000 0.433 373 K N 0.781 121.225 120.400 0.073 0.000 2.097 373 K HA -0.228 4.093 4.320 0.001 0.000 0.205 373 K C 2.222 178.850 176.600 0.047 0.000 1.050 373 K CA 1.371 57.688 56.287 0.049 0.000 0.938 373 K CB 0.065 32.588 32.500 0.039 0.000 0.718 373 K HN 0.120 nan 8.250 nan 0.000 0.442 374 K N 0.612 121.047 120.400 0.058 0.000 2.155 374 K HA -0.044 4.277 4.320 0.001 0.000 0.203 374 K C 2.010 178.636 176.600 0.043 0.000 1.052 374 K CA 0.714 57.029 56.287 0.046 0.000 0.948 374 K CB 0.081 32.610 32.500 0.049 0.000 0.728 374 K HN 0.152 nan 8.250 nan 0.000 0.448 375 L N 0.282 121.545 121.223 0.067 0.000 2.156 375 L HA -0.116 4.224 4.340 0.001 0.000 0.208 375 L C 2.438 179.327 176.870 0.033 0.000 1.095 375 L CA 0.880 55.757 54.840 0.061 0.000 0.770 375 L CB -0.234 41.897 42.059 0.120 0.000 0.914 375 L HN 0.292 nan 8.230 nan 0.000 0.439 376 M N -0.497 119.124 119.600 0.035 0.000 2.175 376 M HA -0.145 4.335 4.480 0.001 0.000 0.264 376 M C 2.423 178.727 176.300 0.007 0.000 1.063 376 M CA 2.139 57.448 55.300 0.016 0.000 1.119 376 M CB -0.468 32.143 32.600 0.018 0.000 1.377 376 M HN 0.389 nan 8.290 nan 0.000 0.415 377 T N -1.057 113.504 114.554 0.012 0.000 2.915 377 T HA -0.038 4.312 4.350 0.001 0.000 0.269 377 T C 1.567 176.267 174.700 0.000 0.000 1.071 377 T CA 0.888 62.992 62.100 0.007 0.000 1.132 377 T CB -0.616 68.258 68.868 0.010 0.000 0.878 377 T HN 0.349 nan 8.240 nan 0.000 0.479 378 I N 0.608 121.175 120.570 -0.005 0.000 2.286 378 I HA -0.003 4.167 4.170 0.001 0.000 0.245 378 I C 2.653 178.754 176.117 -0.026 0.000 1.104 378 I CA 1.194 62.482 61.300 -0.019 0.000 1.397 378 I CB -0.339 37.641 38.000 -0.032 0.000 1.072 378 I HN 0.213 nan 8.210 nan 0.000 0.417 379 M N 0.062 119.646 119.600 -0.027 0.000 2.557 379 M HA -0.129 4.351 4.480 0.001 0.000 0.259 379 M C 1.053 177.346 176.300 -0.012 0.000 1.086 379 M CA 1.047 56.328 55.300 -0.032 0.000 1.096 379 M CB -0.359 32.215 32.600 -0.043 0.000 1.424 379 M HN 0.129 nan 8.290 nan 0.000 0.488 380 D N -0.188 120.208 120.400 -0.006 0.000 2.312 380 D HA -0.032 4.609 4.640 0.001 0.000 0.211 380 D C 1.673 177.976 176.300 0.006 0.000 0.964 380 D CA 0.903 54.902 54.000 -0.001 0.000 0.877 380 D CB 0.129 40.930 40.800 0.000 0.000 0.924 380 D HN 0.151 nan 8.370 nan 0.000 0.515 381 S N -0.361 115.345 115.700 0.010 0.000 2.558 381 S HA 0.155 4.625 4.470 0.001 0.000 0.217 381 S C 1.007 175.631 174.600 0.041 0.000 0.975 381 S CA -0.055 58.158 58.200 0.021 0.000 0.912 381 S CB 0.368 63.580 63.200 0.019 0.000 0.776 381 S HN 0.197 nan 8.310 nan 0.000 0.526 382 M N 2.485 122.113 119.600 0.047 0.000 2.267 382 M HA 0.284 4.764 4.480 0.001 0.000 0.303 382 M C 0.446 176.773 176.300 0.046 0.000 1.164 382 M CA -0.280 55.073 55.300 0.088 0.000 1.060 382 M CB 0.436 33.099 32.600 0.105 0.000 1.455 382 M HN 0.224 nan 8.290 nan 0.000 0.483 383 N N -0.498 118.225 118.700 0.038 0.000 2.525 383 N HA 0.260 5.000 4.740 0.001 0.000 0.288 383 N C -0.622 174.886 175.510 -0.003 0.000 1.242 383 N CA -0.755 52.298 53.050 0.006 0.000 0.905 383 N CB 1.067 39.548 38.487 -0.010 0.000 1.258 383 N HN 0.452 nan 8.380 nan 0.000 0.551 384 D N 0.048 120.441 120.400 -0.012 0.000 2.158 384 D HA -0.238 4.402 4.640 0.001 0.000 0.197 384 D C 1.717 178.005 176.300 -0.021 0.000 0.995 384 D CA 1.526 55.517 54.000 -0.015 0.000 0.846 384 D CB -0.202 40.590 40.800 -0.014 0.000 0.941 384 D HN 0.674 nan 8.370 nan 0.000 0.456 385 Q N 0.612 120.393 119.800 -0.032 0.000 2.050 385 Q HA -0.198 4.142 4.340 0.001 0.000 0.202 385 Q C 1.785 177.755 176.000 -0.049 0.000 0.980 385 Q CA 1.503 57.279 55.803 -0.045 0.000 0.840 385 Q CB 0.063 28.762 28.738 -0.065 0.000 0.898 385 Q HN 0.310 nan 8.270 nan 0.000 0.424 386 E N 0.230 120.397 120.200 -0.054 0.000 2.106 386 E HA -0.146 4.205 4.350 0.001 0.000 0.192 386 E C 2.101 178.713 176.600 0.019 0.000 0.984 386 E CA 1.105 57.495 56.400 -0.018 0.000 0.806 386 E CB -0.011 29.710 29.700 0.035 0.000 0.750 386 E HN 0.380 nan 8.360 nan 0.000 0.458 387 L N 0.894 122.115 121.223 -0.002 0.000 2.109 387 L HA -0.118 4.223 4.340 0.001 0.000 0.207 387 L C 1.458 178.307 176.870 -0.035 0.000 1.086 387 L CA 0.828 55.650 54.840 -0.031 0.000 0.760 387 L CB -0.004 42.040 42.059 -0.025 0.000 0.910 387 L HN 0.060 nan 8.230 nan 0.000 0.437 388 D N -0.890 119.499 120.400 -0.019 0.000 2.349 388 D HA 0.023 4.664 4.640 0.001 0.000 0.214 388 D C 0.779 177.081 176.300 0.004 0.000 1.063 388 D CA 0.172 54.167 54.000 -0.008 0.000 0.847 388 D CB 0.494 41.290 40.800 -0.007 0.000 0.933 388 D HN 0.019 nan 8.370 nan 0.000 0.513 389 S N 0.281 115.983 115.700 0.002 0.000 2.549 389 S HA 0.015 4.485 4.470 0.001 0.000 0.283 389 S C 1.598 176.230 174.600 0.053 0.000 1.320 389 S CA -0.163 58.049 58.200 0.019 0.000 1.058 389 S CB 1.067 64.274 63.200 0.013 0.000 0.882 389 S HN 0.055 nan 8.310 nan 0.000 0.498 390 T N 2.652 117.242 114.554 0.059 0.000 2.803 390 T HA -0.100 4.250 4.350 0.001 0.000 0.269 390 T C 0.528 175.310 174.700 0.136 0.000 1.052 390 T CA 1.432 63.582 62.100 0.083 0.000 1.136 390 T CB -0.177 68.728 68.868 0.061 0.000 0.864 390 T HN 0.671 nan 8.240 nan 0.000 0.467 391 D N -0.052 120.431 120.400 0.138 0.000 2.363 391 D HA 0.329 4.970 4.640 0.001 0.000 0.258 391 D C 1.098 177.517 176.300 0.199 0.000 1.259 391 D CA -0.279 53.848 54.000 0.211 0.000 0.921 391 D CB 0.661 41.553 40.800 0.153 0.000 1.201 391 D HN 0.160 nan 8.370 nan 0.000 0.524 392 G N 1.775 110.680 108.800 0.175 0.000 2.448 392 G HA2 -0.196 3.764 3.960 0.001 0.000 0.219 392 G HA3 -0.196 3.764 3.960 0.001 0.000 0.219 392 G C 1.372 176.442 174.900 0.283 0.000 1.127 392 G CA 0.993 46.154 45.100 0.102 0.000 0.766 392 G HN 0.520 nan 8.290 nan 0.000 0.552 393 A N 0.497 123.505 122.820 0.314 0.000 1.969 393 A HA 0.058 4.378 4.320 0.001 0.000 0.218 393 A C 2.179 179.927 177.584 0.273 0.000 1.169 393 A CA 1.933 54.151 52.037 0.302 0.000 0.635 393 A CB -0.323 18.860 19.000 0.306 0.000 0.810 393 A HN 0.392 nan 8.150 nan 0.000 0.445 394 K N -0.076 120.450 120.400 0.210 0.000 2.097 394 K HA -0.060 4.260 4.320 0.001 0.000 0.205 394 K C 1.616 178.273 176.600 0.095 0.000 1.050 394 K CA 1.393 57.759 56.287 0.133 0.000 0.938 394 K CB -0.186 32.372 32.500 0.097 0.000 0.718 394 K HN 0.236 nan 8.250 nan 0.000 0.442 395 V N 1.012 120.969 119.914 0.071 0.000 2.720 395 V HA -0.192 3.928 4.120 0.001 0.000 0.256 395 V C 1.541 177.492 176.094 -0.238 0.000 1.082 395 V CA 1.511 63.742 62.300 -0.114 0.000 1.101 395 V CB -0.531 31.154 31.823 -0.230 0.000 0.693 395 V HN 0.244 nan 8.190 nan 0.000 0.479 396 F N -0.622 119.330 119.950 0.003 0.000 2.714 396 F HA 0.091 4.618 4.527 0.001 0.000 0.294 396 F C 2.367 178.171 175.800 0.007 0.000 1.120 396 F CA 0.599 58.600 58.000 0.001 0.000 1.398 396 F CB -0.205 38.794 39.000 -0.002 0.000 1.120 396 F HN -0.008 nan 8.300 nan 0.000 0.589 397 S N 0.065 115.863 115.700 0.162 0.000 2.395 397 S HA -0.079 4.391 4.470 0.001 0.000 0.225 397 S C 1.857 176.489 174.600 0.053 0.000 1.027 397 S CA 0.859 59.119 58.200 0.099 0.000 0.965 397 S CB -0.098 63.153 63.200 0.085 0.000 0.812 397 S HN 0.340 nan 8.310 nan 0.000 0.482 398 K N 0.588 121.004 120.400 0.028 0.000 2.243 398 K HA 0.142 4.462 4.320 0.001 0.000 0.201 398 K C 0.346 176.937 176.600 -0.015 0.000 1.051 398 K CA 0.652 56.940 56.287 0.001 0.000 0.970 398 K CB 0.171 32.663 32.500 -0.013 0.000 0.755 398 K HN 0.201 nan 8.250 nan 0.000 0.465 399 Q N 0.671 120.451 119.800 -0.033 0.000 3.075 399 Q HA 0.147 4.487 4.340 0.001 0.000 0.318 399 Q C -2.251 173.744 176.000 -0.008 0.000 0.907 399 Q CA -1.370 54.405 55.803 -0.047 0.000 0.882 399 Q CB 1.384 30.055 28.738 -0.111 0.000 1.386 399 Q HN 0.082 nan 8.270 nan 0.000 0.408 400 P HA -0.149 nan 4.420 nan 0.000 0.229 400 P C 1.152 178.493 177.300 0.068 0.000 1.150 400 P CA 0.952 64.097 63.100 0.076 0.000 0.765 400 P CB 0.171 31.904 31.700 0.056 0.000 0.783 401 G N 0.787 109.607 108.800 0.034 0.000 2.422 401 G HA2 -0.200 3.761 3.960 0.001 0.000 0.218 401 G HA3 -0.200 3.761 3.960 0.001 0.000 0.218 401 G C 1.778 176.706 174.900 0.046 0.000 1.140 401 G CA 0.118 45.235 45.100 0.028 0.000 0.775 401 G HN 0.242 nan 8.290 nan 0.000 0.545 402 R N -0.069 120.456 120.500 0.041 0.000 2.127 402 R HA 0.022 4.362 4.340 0.001 0.000 0.238 402 R C 2.466 178.918 176.300 0.255 0.000 1.134 402 R CA 0.997 57.140 56.100 0.072 0.000 0.975 402 R CB -0.388 29.821 30.300 -0.151 0.000 0.865 402 R HN 0.387 nan 8.270 nan 0.000 0.447 403 I N 0.533 121.286 120.570 0.304 0.000 2.226 403 I HA -0.298 3.872 4.170 0.001 0.000 0.245 403 I C 2.568 178.746 176.117 0.101 0.000 1.100 403 I CA 1.252 62.682 61.300 0.217 0.000 1.374 403 I CB -0.244 37.842 38.000 0.145 0.000 1.057 403 I HN 0.148 nan 8.210 nan 0.000 0.413 404 Q N 1.015 120.863 119.800 0.080 0.000 2.084 404 Q HA -0.224 4.116 4.340 0.001 0.000 0.202 404 Q C 2.278 178.303 176.000 0.043 0.000 0.978 404 Q CA 1.651 57.482 55.803 0.046 0.000 0.844 404 Q CB -0.211 28.549 28.738 0.036 0.000 0.898 404 Q HN 0.272 nan 8.270 nan 0.000 0.426 405 R N -0.864 119.670 120.500 0.056 0.000 2.062 405 R HA -0.108 4.232 4.340 0.001 0.000 0.231 405 R C 2.037 178.365 176.300 0.048 0.000 1.136 405 R CA 1.599 57.727 56.100 0.046 0.000 0.948 405 R CB -0.357 29.971 30.300 0.047 0.000 0.845 405 R HN 0.237 nan 8.270 nan 0.000 0.430 406 V N 1.385 121.343 119.914 0.073 0.000 2.324 406 V HA -0.286 3.835 4.120 0.001 0.000 0.250 406 V C 2.543 178.648 176.094 0.019 0.000 1.060 406 V CA 2.071 64.403 62.300 0.054 0.000 1.042 406 V CB -0.841 31.020 31.823 0.064 0.000 0.650 406 V HN 0.565 nan 8.190 nan 0.000 0.450 407 A N -0.492 122.337 122.820 0.014 0.000 1.930 407 A HA -0.200 4.121 4.320 0.001 0.000 0.217 407 A C 2.391 179.978 177.584 0.005 0.000 1.175 407 A CA 1.687 53.724 52.037 0.001 0.000 0.627 407 A CB -0.458 18.541 19.000 -0.001 0.000 0.815 407 A HN 0.501 nan 8.150 nan 0.000 0.443 408 R N -1.005 119.502 120.500 0.012 0.000 2.070 408 R HA -0.102 4.238 4.340 0.001 0.000 0.233 408 R C 2.431 178.737 176.300 0.009 0.000 1.137 408 R CA 1.267 57.373 56.100 0.010 0.000 0.945 408 R CB -0.677 29.631 30.300 0.012 0.000 0.845 408 R HN 0.525 nan 8.270 nan 0.000 0.430 409 G N 0.267 109.074 108.800 0.012 0.000 2.432 409 G HA2 -0.239 3.721 3.960 0.001 0.000 0.219 409 G HA3 -0.239 3.721 3.960 0.001 0.000 0.219 409 G C 1.304 176.208 174.900 0.007 0.000 1.135 409 G CA 1.004 46.109 45.100 0.010 0.000 0.767 409 G HN 0.462 nan 8.290 nan 0.000 0.550 410 S N -0.513 115.190 115.700 0.005 0.000 2.605 410 S HA 0.383 4.854 4.470 0.001 0.000 0.217 410 S C 1.713 176.314 174.600 0.001 0.000 0.958 410 S CA 0.800 59.001 58.200 0.002 0.000 0.919 410 S CB 0.034 63.233 63.200 -0.002 0.000 0.780 410 S HN 1.417 nan 8.310 nan 0.000 0.507 411 G N 0.481 109.282 108.800 0.002 0.000 2.225 411 G HA2 -0.231 3.729 3.960 0.001 0.000 0.267 411 G HA3 -0.231 3.729 3.960 0.001 0.000 0.267 411 G C 0.014 174.914 174.900 -0.001 0.000 1.024 411 G CA 0.477 45.578 45.100 0.001 0.000 0.784 411 G HN 0.705 nan 8.290 nan 0.000 0.507 412 V N -0.250 119.662 119.914 -0.004 0.000 3.096 412 V HA 0.874 4.995 4.120 0.001 0.000 0.319 412 V C 0.986 177.074 176.094 -0.011 0.000 1.103 412 V CA 0.184 62.479 62.300 -0.009 0.000 1.016 412 V CB 2.007 33.821 31.823 -0.014 0.000 1.090 412 V HN 1.090 nan 8.190 nan 0.000 0.449 413 S N 1.104 116.795 115.700 -0.015 0.000 2.693 413 S HA 0.214 4.685 4.470 0.001 0.000 0.276 413 S C 1.023 175.611 174.600 -0.020 0.000 1.192 413 S CA 0.400 58.591 58.200 -0.015 0.000 0.994 413 S CB 1.402 64.593 63.200 -0.015 0.000 1.012 413 S HN 0.786 nan 8.310 nan 0.000 0.550 414 T N 1.603 116.148 114.554 -0.015 0.000 2.720 414 T HA -0.124 4.226 4.350 0.001 0.000 0.268 414 T C 1.908 176.591 174.700 -0.029 0.000 1.037 414 T CA 1.839 63.930 62.100 -0.016 0.000 1.144 414 T CB -0.456 68.408 68.868 -0.005 0.000 0.864 414 T HN 0.659 nan 8.240 nan 0.000 0.444 415 R N 1.677 122.160 120.500 -0.028 0.000 2.096 415 R HA -0.085 4.255 4.340 0.001 0.000 0.235 415 R C 1.866 178.135 176.300 -0.052 0.000 1.127 415 R CA 1.529 57.607 56.100 -0.037 0.000 0.968 415 R CB -0.892 29.388 30.300 -0.033 0.000 0.861 415 R HN 0.313 nan 8.270 nan 0.000 0.440 416 D N -0.556 119.815 120.400 -0.049 0.000 2.149 416 D HA -0.129 4.511 4.640 0.001 0.000 0.198 416 D C 1.795 178.051 176.300 -0.075 0.000 0.990 416 D CA 1.508 55.473 54.000 -0.058 0.000 0.839 416 D CB -0.029 40.745 40.800 -0.043 0.000 0.948 416 D HN 0.143 nan 8.370 nan 0.000 0.460 417 V N 0.976 120.841 119.914 -0.081 0.000 2.453 417 V HA -0.193 3.928 4.120 0.001 0.000 0.247 417 V C 2.423 178.426 176.094 -0.151 0.000 1.048 417 V CA 1.326 63.549 62.300 -0.127 0.000 1.049 417 V CB -0.424 31.319 31.823 -0.134 0.000 0.672 417 V HN 0.185 nan 8.190 nan 0.000 0.457 418 Q N -0.295 119.441 119.800 -0.106 0.000 2.172 418 Q HA -0.201 4.139 4.340 0.001 0.000 0.200 418 Q C 2.211 178.163 176.000 -0.080 0.000 0.964 418 Q CA 1.386 57.136 55.803 -0.088 0.000 0.855 418 Q CB -0.094 28.613 28.738 -0.052 0.000 0.918 418 Q HN 0.695 nan 8.270 nan 0.000 0.444 419 E N 1.062 121.210 120.200 -0.087 0.000 2.051 419 E HA -0.171 4.179 4.350 0.001 0.000 0.192 419 E C 2.044 178.583 176.600 -0.102 0.000 0.991 419 E CA 0.760 57.098 56.400 -0.103 0.000 0.799 419 E CB -0.113 29.514 29.700 -0.121 0.000 0.748 419 E HN 0.260 nan 8.360 nan 0.000 0.449 420 L N 0.960 122.127 121.223 -0.093 0.000 2.042 420 L HA -0.231 4.109 4.340 0.001 0.000 0.210 420 L C 2.222 179.086 176.870 -0.009 0.000 1.076 420 L CA 1.231 56.038 54.840 -0.056 0.000 0.749 420 L CB -0.116 41.899 42.059 -0.074 0.000 0.893 420 L HN 0.190 nan 8.230 nan 0.000 0.432 421 L N -0.472 120.715 121.223 -0.059 0.000 2.083 421 L HA -0.205 4.136 4.340 0.001 0.000 0.209 421 L C 2.726 179.653 176.870 0.096 0.000 1.083 421 L CA 1.831 56.672 54.840 0.002 0.000 0.752 421 L CB -0.953 41.043 42.059 -0.105 0.000 0.899 421 L HN 0.520 nan 8.230 nan 0.000 0.433 422 T N -3.504 111.063 114.554 0.021 0.000 2.777 422 T HA -0.215 4.136 4.350 0.001 0.000 0.266 422 T C 1.787 176.499 174.700 0.020 0.000 1.040 422 T CA 0.956 63.063 62.100 0.011 0.000 1.141 422 T CB -0.322 68.527 68.868 -0.032 0.000 0.868 422 T HN 0.317 nan 8.240 nan 0.000 0.444 423 Q N -0.013 119.793 119.800 0.010 0.000 2.084 423 Q HA -0.105 4.235 4.340 0.001 0.000 0.202 423 Q C 2.093 178.208 176.000 0.191 0.000 0.978 423 Q CA 1.818 57.647 55.803 0.043 0.000 0.844 423 Q CB -0.464 28.255 28.738 -0.032 0.000 0.898 423 Q HN 0.764 nan 8.270 nan 0.000 0.426 424 Y N 1.222 121.583 120.300 0.102 0.000 2.207 424 Y HA -0.233 4.317 4.550 0.001 0.000 0.287 424 Y C 2.092 178.075 175.900 0.139 0.000 1.156 424 Y CA 1.841 60.016 58.100 0.126 0.000 1.182 424 Y CB -0.479 38.001 38.460 0.034 0.000 0.979 424 Y HN -0.032 nan 8.280 nan 0.000 0.521 425 T N 0.825 115.288 114.554 -0.153 0.000 2.708 425 T HA -0.185 4.165 4.350 0.001 0.000 0.266 425 T C 1.703 176.318 174.700 -0.141 0.000 1.037 425 T CA 2.119 64.082 62.100 -0.228 0.000 1.146 425 T CB -0.190 68.655 68.868 -0.039 0.000 0.865 425 T HN 0.349 nan 8.240 nan 0.000 0.435 426 K N 0.244 120.624 120.400 -0.034 0.000 2.097 426 K HA 0.025 4.345 4.320 0.001 0.000 0.205 426 K C 1.994 178.620 176.600 0.043 0.000 1.050 426 K CA 1.018 57.303 56.287 -0.004 0.000 0.938 426 K CB -0.310 32.190 32.500 0.000 0.000 0.718 426 K HN 0.312 nan 8.250 nan 0.000 0.442 427 F N 1.289 121.207 119.950 -0.054 0.000 2.084 427 F HA -0.225 4.302 4.527 0.000 0.000 0.296 427 F C 2.349 178.119 175.800 -0.049 0.000 1.111 427 F CA 1.047 59.049 58.000 0.003 0.000 1.224 427 F CB -0.019 39.027 39.000 0.077 0.000 0.991 427 F HN 0.018 nan 8.300 nan 0.000 0.471 428 A N -0.331 122.534 122.820 0.076 0.000 1.972 428 A HA -0.218 4.102 4.320 0.001 0.000 0.219 428 A C 1.986 179.569 177.584 -0.002 0.000 1.169 428 A CA 1.610 53.618 52.037 -0.049 0.000 0.635 428 A CB -0.741 18.026 19.000 -0.389 0.000 0.810 428 A HN 0.555 nan 8.150 nan 0.000 0.446 429 Q N -0.904 118.882 119.800 -0.022 0.000 1.993 429 Q HA -0.135 4.205 4.340 0.001 0.000 0.202 429 Q C 2.197 178.203 176.000 0.011 0.000 0.984 429 Q CA 1.879 57.675 55.803 -0.012 0.000 0.837 429 Q CB -0.265 28.460 28.738 -0.021 0.000 0.902 429 Q HN 0.697 nan 8.270 nan 0.000 0.423 430 M N -0.144 119.467 119.600 0.019 0.000 2.279 430 M HA -0.144 4.336 4.480 0.001 0.000 0.264 430 M C 2.107 178.420 176.300 0.021 0.000 1.062 430 M CA 0.825 56.126 55.300 0.002 0.000 1.099 430 M CB -0.011 32.567 32.600 -0.036 0.000 1.394 430 M HN 0.082 nan 8.290 nan 0.000 0.426 431 V N 1.454 121.425 119.914 0.094 0.000 2.515 431 V HA -0.259 3.861 4.120 0.001 0.000 0.250 431 V C 2.276 178.404 176.094 0.056 0.000 1.058 431 V CA 2.043 64.408 62.300 0.109 0.000 1.064 431 V CB -0.845 31.124 31.823 0.244 0.000 0.675 431 V HN 0.571 nan 8.190 nan 0.000 0.461 432 K N 0.642 121.070 120.400 0.046 0.000 2.365 432 K HA -0.087 4.233 4.320 0.001 0.000 0.197 432 K C 1.892 178.498 176.600 0.011 0.000 1.042 432 K CA 0.894 57.199 56.287 0.030 0.000 0.987 432 K CB -0.061 32.456 32.500 0.028 0.000 0.779 432 K HN 0.243 nan 8.250 nan 0.000 0.484 433 K N 1.271 121.672 120.400 0.002 0.000 2.444 433 K HA 0.170 4.491 4.320 0.001 0.000 0.193 433 K C 0.707 177.293 176.600 -0.024 0.000 1.024 433 K CA -0.008 56.272 56.287 -0.011 0.000 1.077 433 K CB 0.018 32.509 32.500 -0.015 0.000 0.833 433 K HN 0.308 nan 8.250 nan 0.000 0.517 434 M N 0.000 119.582 119.600 -0.030 0.000 2.572 434 M HA 0.000 4.480 4.480 0.001 0.000 0.227 434 M CA 0.000 55.264 55.300 -0.059 0.000 0.988 434 M CB 0.000 32.536 32.600 -0.106 0.000 1.302 434 M HN 0.000 nan 8.290 nan 0.000 0.411