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 1k78_1_B DATA FIRST_RESID 335 DATA SEQUENCE IQLWQFLLEL LTDKSCQSFI SWTGDGWEFK LSDPDEVARR WGKRKNKPKM DATA SEQUENCE NYEKLSRGLR YYYDKNIIHK TAGKRYVYRF VCDLQSLLGY TPEELHAMLD DATA SEQUENCE VK 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 335 I HA 0.000 nan 4.170 nan 0.000 0.288 335 I C 0.000 176.224 176.117 0.178 0.000 1.063 335 I CA 0.000 61.352 61.300 0.087 0.000 1.566 335 I CB 0.000 38.077 38.000 0.129 0.000 1.214 336 Q N 4.242 124.083 119.800 0.068 0.000 2.230 336 Q HA 0.293 4.608 4.340 -0.042 0.000 0.248 336 Q C 0.549 176.556 176.000 0.012 0.000 0.915 336 Q CA -0.653 55.227 55.803 0.127 0.000 0.900 336 Q CB 2.026 30.820 28.738 0.094 0.000 1.229 336 Q HN 0.633 nan 8.270 nan 0.000 0.439 337 L N 3.466 124.706 121.223 0.029 0.000 2.013 337 L HA -0.216 4.098 4.340 -0.042 0.000 0.212 337 L C 1.807 178.624 176.870 -0.088 0.000 1.073 337 L CA 2.001 56.551 54.840 -0.484 0.000 0.753 337 L CB -0.634 41.159 42.059 -0.444 0.000 0.890 337 L HN 0.910 nan 8.230 nan 0.000 0.432 338 W N -0.348 121.043 121.300 0.152 0.000 2.342 338 W HA -0.222 4.404 4.660 -0.057 0.000 0.297 338 W C 1.867 178.440 176.519 0.091 0.000 1.213 338 W CA 1.130 58.511 57.345 0.059 0.000 1.251 338 W CB -1.319 27.998 29.460 -0.240 0.000 1.136 338 W HN 0.367 nan 8.180 nan 0.000 0.526 339 Q N 0.102 119.299 119.800 -1.004 0.000 2.079 339 Q HA -0.164 4.151 4.340 -0.042 0.000 0.200 339 Q C 2.242 178.053 176.000 -0.314 0.000 0.974 339 Q CA 1.911 57.161 55.803 -0.921 0.000 0.840 339 Q CB -0.747 27.416 28.738 -0.959 0.000 0.898 339 Q HN 0.267 nan 8.270 nan 0.000 0.430 340 F N 1.453 121.228 119.950 -0.293 0.000 2.134 340 F HA -0.179 4.332 4.527 -0.026 0.000 0.299 340 F C 1.696 177.423 175.800 -0.122 0.000 1.097 340 F CA 1.254 59.178 58.000 -0.126 0.000 1.264 340 F CB -0.111 38.862 39.000 -0.045 0.000 1.001 340 F HN -0.050 nan 8.300 nan 0.000 0.479 341 L N -0.569 120.540 121.223 -0.190 0.000 2.083 341 L HA -0.195 4.120 4.340 -0.042 0.000 0.209 341 L C 2.374 179.066 176.870 -0.297 0.000 1.083 341 L CA 0.679 55.342 54.840 -0.295 0.000 0.752 341 L CB -0.801 41.106 42.059 -0.254 0.000 0.899 341 L HN 0.251 nan 8.230 nan 0.000 0.433 342 L N -0.068 121.058 121.223 -0.161 0.000 2.056 342 L HA -0.183 4.132 4.340 -0.042 0.000 0.207 342 L C 2.435 179.202 176.870 -0.171 0.000 1.078 342 L CA 1.700 56.440 54.840 -0.166 0.000 0.749 342 L CB -0.482 41.441 42.059 -0.227 0.000 0.901 342 L HN 0.206 nan 8.230 nan 0.000 0.433 343 E N -0.689 119.375 120.200 -0.227 0.000 2.058 343 E HA -0.244 4.081 4.350 -0.042 0.000 0.194 343 E C 2.229 178.690 176.600 -0.231 0.000 0.997 343 E CA 1.679 57.959 56.400 -0.201 0.000 0.801 343 E CB -0.215 29.353 29.700 -0.220 0.000 0.746 343 E HN 0.503 nan 8.360 nan 0.000 0.450 344 L N 0.396 121.396 121.223 -0.373 0.000 2.093 344 L HA -0.182 4.133 4.340 -0.042 0.000 0.208 344 L C 2.420 179.125 176.870 -0.274 0.000 1.085 344 L CA 0.748 55.395 54.840 -0.321 0.000 0.755 344 L CB -0.301 41.544 42.059 -0.357 0.000 0.904 344 L HN 0.193 nan 8.230 nan 0.000 0.435 345 L N -0.353 120.686 121.223 -0.307 0.000 2.376 345 L HA -0.091 4.223 4.340 -0.042 0.000 0.219 345 L C 1.700 178.587 176.870 0.030 0.000 1.133 345 L CA 1.108 55.742 54.840 -0.343 0.000 0.816 345 L CB -0.455 41.166 42.059 -0.730 0.000 0.933 345 L HN 0.398 nan 8.230 nan 0.000 0.449 346 T N -4.938 109.645 114.554 0.048 0.000 3.269 346 T HA 0.160 4.485 4.350 -0.042 0.000 0.269 346 T C -0.112 174.603 174.700 0.025 0.000 0.993 346 T CA -0.517 61.654 62.100 0.118 0.000 0.909 346 T CB -0.054 68.880 68.868 0.110 0.000 1.115 346 T HN -0.059 nan 8.240 nan 0.000 0.543 347 D N 0.786 121.171 120.400 -0.026 0.000 2.542 347 D HA 0.316 4.931 4.640 -0.042 0.000 0.252 347 D C 0.820 177.079 176.300 -0.068 0.000 1.222 347 D CA -0.620 53.353 54.000 -0.045 0.000 0.895 347 D CB 1.756 42.518 40.800 -0.064 0.000 1.207 347 D HN -0.012 nan 8.370 nan 0.000 0.558 348 K N 0.748 121.125 120.400 -0.039 0.000 2.113 348 K HA -0.136 4.159 4.320 -0.042 0.000 0.208 348 K C 1.693 178.244 176.600 -0.080 0.000 1.047 348 K CA 1.536 57.794 56.287 -0.048 0.000 0.928 348 K CB 0.035 32.522 32.500 -0.021 0.000 0.716 348 K HN 0.433 nan 8.250 nan 0.000 0.446 349 S N -0.136 115.526 115.700 -0.063 0.000 2.547 349 S HA -0.088 4.357 4.470 -0.042 0.000 0.235 349 S C 1.729 176.256 174.600 -0.122 0.000 0.980 349 S CA 0.691 58.860 58.200 -0.051 0.000 0.941 349 S CB -0.384 62.818 63.200 0.003 0.000 0.763 349 S HN 0.277 nan 8.310 nan 0.000 0.532 350 C N 0.843 119.971 119.300 -0.286 0.000 2.906 350 C HA 0.327 4.762 4.460 -0.042 0.000 0.274 350 C C 2.324 176.713 174.990 -1.001 0.000 1.257 350 C CA -0.531 58.001 59.018 -0.810 0.000 1.695 350 C CB -1.121 26.240 27.740 -0.632 0.000 1.958 350 C HN 0.613 nan 8.230 nan 0.000 0.619 351 Q N 1.639 121.155 119.800 -0.472 0.000 2.443 351 Q HA -0.156 4.158 4.340 -0.042 0.000 0.213 351 Q C 2.179 178.020 176.000 -0.265 0.000 0.982 351 Q CA 1.771 57.380 55.803 -0.323 0.000 0.894 351 Q CB -0.041 28.603 28.738 -0.156 0.000 0.947 351 Q HN 0.846 nan 8.270 nan 0.000 0.480 352 S N -0.432 115.110 115.700 -0.263 0.000 2.496 352 S HA -0.060 4.385 4.470 -0.042 0.000 0.224 352 S C 1.307 175.922 174.600 0.026 0.000 0.996 352 S CA 0.292 58.452 58.200 -0.066 0.000 0.927 352 S CB -0.160 63.064 63.200 0.039 0.000 0.774 352 S HN 0.541 nan 8.310 nan 0.000 0.524 353 F N -0.303 119.636 119.950 -0.018 0.000 2.746 353 F HA 0.624 5.136 4.527 -0.025 0.000 0.313 353 F C 0.053 175.841 175.800 -0.020 0.000 1.095 353 F CA -1.199 56.788 58.000 -0.022 0.000 1.224 353 F CB 0.456 39.445 39.000 -0.017 0.000 1.060 353 F HN 0.163 nan 8.300 nan 0.000 0.584 354 I N 1.758 122.217 120.570 -0.185 0.000 2.649 354 I HA 0.550 4.695 4.170 -0.042 0.000 0.289 354 I C -1.367 174.623 176.117 -0.212 0.000 1.222 354 I CA -0.443 60.800 61.300 -0.094 0.000 1.046 354 I CB 1.788 39.762 38.000 -0.044 0.000 1.272 354 I HN 0.193 nan 8.210 nan 0.000 0.425 355 S N 4.001 119.628 115.700 -0.121 0.000 2.570 355 S HA 0.578 5.023 4.470 -0.042 0.000 0.270 355 S C -1.445 173.105 174.600 -0.084 0.000 1.149 355 S CA -0.866 57.240 58.200 -0.156 0.000 0.837 355 S CB 0.864 64.025 63.200 -0.065 0.000 1.124 355 S HN 0.592 nan 8.310 nan 0.000 0.465 356 W N 1.362 122.681 121.300 0.031 0.000 2.158 356 W HA 0.359 5.152 4.660 0.222 0.000 0.339 356 W C 1.918 178.413 176.519 -0.039 0.000 1.294 356 W CA 0.395 57.748 57.345 0.013 0.000 1.231 356 W CB 0.646 29.921 29.460 -0.308 0.000 1.143 356 W HN 0.946 nan 8.180 nan 0.000 0.571 357 T N -1.366 113.347 114.554 0.265 0.000 3.100 357 T HA 0.280 4.605 4.350 -0.042 0.000 0.253 357 T C 1.508 176.263 174.700 0.091 0.000 1.118 357 T CA 0.478 62.663 62.100 0.142 0.000 1.058 357 T CB -0.103 68.844 68.868 0.132 0.000 0.953 357 T HN 1.084 nan 8.240 nan 0.000 0.515 358 G N 1.418 110.251 108.800 0.055 0.000 2.258 358 G HA2 -0.240 3.695 3.960 -0.042 0.000 0.233 358 G HA3 -0.240 3.695 3.960 -0.042 0.000 0.233 358 G C -0.068 174.911 174.900 0.132 0.000 1.006 358 G CA 0.057 45.175 45.100 0.031 0.000 0.620 358 G HN 0.710 nan 8.290 nan 0.000 0.511 359 D N 1.663 122.145 120.400 0.137 0.000 2.422 359 D HA 0.514 5.129 4.640 -0.042 0.000 0.227 359 D C 1.497 177.880 176.300 0.138 0.000 1.190 359 D CA 1.393 55.458 54.000 0.108 0.000 0.905 359 D CB -0.070 40.783 40.800 0.090 0.000 1.034 359 D HN 1.352 nan 8.370 nan 0.000 0.507 360 G N 3.972 112.787 108.800 0.024 0.000 2.651 360 G HA2 -0.337 3.598 3.960 -0.042 0.000 0.315 360 G HA3 -0.337 3.598 3.960 -0.042 0.000 0.315 360 G C 0.532 175.412 174.900 -0.033 0.000 1.258 360 G CA 0.482 45.500 45.100 -0.137 0.000 1.002 360 G HN 0.611 nan 8.290 nan 0.000 0.551 361 W N 2.053 123.540 121.300 0.312 0.000 3.086 361 W HA 0.556 5.135 4.660 -0.135 0.000 0.436 361 W C 0.969 177.963 176.519 0.792 0.000 0.939 361 W CA -0.225 57.464 57.345 0.573 0.000 2.108 361 W CB 0.396 30.175 29.460 0.532 0.000 1.093 361 W HN 0.537 nan 8.180 nan 0.000 0.783 362 E N 1.663 122.304 120.200 0.734 0.000 2.313 362 E HA 0.296 4.621 4.350 -0.042 0.000 0.276 362 E C -0.550 176.412 176.600 0.604 0.000 1.031 362 E CA -0.532 56.168 56.400 0.500 0.000 0.857 362 E CB 0.682 30.538 29.700 0.260 0.000 1.040 362 E HN 0.089 nan 8.360 nan 0.000 0.408 363 F N 1.386 121.485 119.950 0.249 0.000 2.629 363 F HA 0.621 5.123 4.527 -0.040 0.000 0.316 363 F C -1.104 174.755 175.800 0.098 0.000 1.081 363 F CA -1.276 56.782 58.000 0.097 0.000 0.954 363 F CB 1.172 40.089 39.000 -0.139 0.000 1.337 363 F HN 0.187 nan 8.300 nan 0.000 0.474 364 K N 2.129 122.674 120.400 0.241 0.000 2.397 364 K HA 0.551 4.846 4.320 -0.042 0.000 0.253 364 K C -1.611 175.135 176.600 0.243 0.000 0.932 364 K CA -0.720 55.677 56.287 0.183 0.000 0.795 364 K CB 1.777 34.353 32.500 0.127 0.000 1.159 364 K HN 0.921 nan 8.250 nan 0.000 0.424 365 L N 4.420 125.811 121.223 0.281 0.000 2.387 365 L HA 0.139 4.454 4.340 -0.042 0.000 0.267 365 L C 1.030 177.937 176.870 0.062 0.000 1.197 365 L CA -0.359 54.607 54.840 0.209 0.000 1.070 365 L CB 0.556 42.764 42.059 0.248 0.000 1.349 365 L HN 0.768 nan 8.230 nan 0.000 0.422 366 S N 0.450 116.195 115.700 0.075 0.000 2.374 366 S HA -0.183 4.262 4.470 -0.042 0.000 0.227 366 S C 0.860 175.432 174.600 -0.046 0.000 1.037 366 S CA 1.483 59.703 58.200 0.034 0.000 1.024 366 S CB -0.096 63.135 63.200 0.051 0.000 0.861 366 S HN 0.655 nan 8.310 nan 0.000 0.456 367 D N 0.187 120.578 120.400 -0.014 0.000 2.404 367 D HA 0.232 4.847 4.640 -0.042 0.000 0.267 367 D C -1.956 174.275 176.300 -0.116 0.000 1.194 367 D CA -2.230 51.721 54.000 -0.081 0.000 0.910 367 D CB 1.345 42.158 40.800 0.022 0.000 1.090 367 D HN 0.030 nan 8.370 nan 0.000 0.511 368 P HA -0.113 nan 4.420 nan 0.000 0.218 368 P C 0.657 177.909 177.300 -0.081 0.000 1.148 368 P CA 0.853 63.812 63.100 -0.234 0.000 0.822 368 P CB 0.732 32.015 31.700 -0.694 0.000 0.784 369 D N -0.085 120.230 120.400 -0.142 0.000 2.183 369 D HA -0.130 4.485 4.640 -0.042 0.000 0.203 369 D C 2.015 178.289 176.300 -0.044 0.000 0.969 369 D CA 0.946 54.918 54.000 -0.047 0.000 0.842 369 D CB -0.294 40.466 40.800 -0.066 0.000 0.957 369 D HN 0.210 nan 8.370 nan 0.000 0.484 370 E N 1.014 121.153 120.200 -0.102 0.000 2.072 370 E HA -0.099 4.226 4.350 -0.042 0.000 0.191 370 E C 2.054 178.548 176.600 -0.177 0.000 0.985 370 E CA 0.543 56.816 56.400 -0.211 0.000 0.801 370 E CB -0.204 29.266 29.700 -0.385 0.000 0.750 370 E HN -0.026 nan 8.360 nan 0.000 0.452 371 V N 0.936 120.829 119.914 -0.035 0.000 2.343 371 V HA -0.271 3.824 4.120 -0.042 0.000 0.247 371 V C 2.396 178.613 176.094 0.206 0.000 1.051 371 V CA 1.892 64.271 62.300 0.131 0.000 1.036 371 V CB -1.012 30.934 31.823 0.206 0.000 0.654 371 V HN 0.450 nan 8.190 nan 0.000 0.451 372 A N -0.276 122.647 122.820 0.172 0.000 1.933 372 A HA -0.241 4.054 4.320 -0.042 0.000 0.218 372 A C 2.425 180.104 177.584 0.158 0.000 1.175 372 A CA 1.930 54.095 52.037 0.214 0.000 0.628 372 A CB -0.569 18.552 19.000 0.201 0.000 0.814 372 A HN 0.463 nan 8.150 nan 0.000 0.444 373 R N -0.477 120.065 120.500 0.071 0.000 2.073 373 R HA -0.129 4.186 4.340 -0.042 0.000 0.234 373 R C 2.394 178.710 176.300 0.027 0.000 1.134 373 R CA 1.703 57.813 56.100 0.017 0.000 0.952 373 R CB -0.233 30.047 30.300 -0.033 0.000 0.850 373 R HN 0.516 nan 8.270 nan 0.000 0.433 374 R N -0.609 119.938 120.500 0.080 0.000 2.096 374 R HA -0.172 4.143 4.340 -0.042 0.000 0.235 374 R C 2.078 178.456 176.300 0.131 0.000 1.127 374 R CA 1.673 57.875 56.100 0.169 0.000 0.968 374 R CB -0.387 30.094 30.300 0.301 0.000 0.861 374 R HN 0.504 nan 8.270 nan 0.000 0.440 375 W N 0.788 122.007 121.300 -0.134 0.000 2.379 375 W HA -0.109 4.529 4.660 -0.037 0.000 0.307 375 W C 1.702 178.017 176.519 -0.341 0.000 1.200 375 W CA 1.188 58.224 57.345 -0.515 0.000 1.297 375 W CB -0.231 29.083 29.460 -0.243 0.000 1.140 375 W HN 0.171 nan 8.180 nan 0.000 0.507 376 G N 1.009 109.676 108.800 -0.223 0.000 2.442 376 G HA2 -0.364 3.571 3.960 -0.042 0.000 0.219 376 G HA3 -0.364 3.571 3.960 -0.042 0.000 0.219 376 G C 1.532 176.251 174.900 -0.301 0.000 1.141 376 G CA 1.306 46.218 45.100 -0.313 0.000 0.763 376 G HN 0.303 nan 8.290 nan 0.000 0.554 377 K N 0.133 120.414 120.400 -0.199 0.000 2.057 377 K HA -0.070 4.225 4.320 -0.042 0.000 0.206 377 K C 2.564 179.042 176.600 -0.204 0.000 1.050 377 K CA 1.036 57.231 56.287 -0.154 0.000 0.935 377 K CB -0.102 32.358 32.500 -0.067 0.000 0.715 377 K HN 0.141 nan 8.250 nan 0.000 0.439 378 R N 1.295 121.626 120.500 -0.281 0.000 2.096 378 R HA -0.035 4.280 4.340 -0.042 0.000 0.235 378 R C 1.328 177.390 176.300 -0.396 0.000 1.127 378 R CA 1.603 57.523 56.100 -0.299 0.000 0.968 378 R CB 0.050 30.098 30.300 -0.421 0.000 0.861 378 R HN 0.042 nan 8.270 nan 0.000 0.440 379 K N 0.129 120.160 120.400 -0.616 0.000 2.374 379 K HA 0.068 4.363 4.320 -0.042 0.000 0.196 379 K C -0.222 176.154 176.600 -0.373 0.000 1.023 379 K CA 0.390 56.331 56.287 -0.577 0.000 1.103 379 K CB -0.235 31.714 32.500 -0.918 0.000 0.848 379 K HN 0.466 nan 8.250 nan 0.000 0.528 380 N N 1.831 120.352 118.700 -0.299 0.000 2.756 380 N HA -0.137 4.578 4.740 -0.042 0.000 0.248 380 N C -1.197 174.188 175.510 -0.208 0.000 1.062 380 N CA 0.253 53.180 53.050 -0.206 0.000 0.696 380 N CB -0.234 38.157 38.487 -0.159 0.000 0.946 380 N HN -0.048 nan 8.380 nan 0.000 0.548 381 K N 0.454 120.705 120.400 -0.248 0.000 2.562 381 K HA 0.263 4.558 4.320 -0.042 0.000 0.206 381 K C -1.889 174.614 176.600 -0.161 0.000 1.033 381 K CA -1.468 54.691 56.287 -0.213 0.000 1.029 381 K CB 1.555 33.887 32.500 -0.281 0.000 1.393 381 K HN 0.139 nan 8.250 nan 0.000 0.539 382 P HA -0.179 nan 4.420 nan 0.000 0.218 382 P C 0.648 177.907 177.300 -0.069 0.000 1.146 382 P CA 1.214 64.263 63.100 -0.085 0.000 0.820 382 P CB 0.435 32.094 31.700 -0.070 0.000 0.778 383 K N -1.718 118.640 120.400 -0.070 0.000 2.417 383 K HA 0.165 4.460 4.320 -0.042 0.000 0.196 383 K C 0.761 177.336 176.600 -0.041 0.000 1.023 383 K CA -0.354 55.904 56.287 -0.049 0.000 1.122 383 K CB -0.550 31.924 32.500 -0.044 0.000 0.850 383 K HN 0.233 nan 8.250 nan 0.000 0.521 384 M N 2.947 122.511 119.600 -0.060 0.000 2.252 384 M HA -0.017 4.438 4.480 -0.042 0.000 0.333 384 M C -0.185 176.127 176.300 0.020 0.000 1.111 384 M CA 0.038 55.321 55.300 -0.029 0.000 1.140 384 M CB 0.147 32.708 32.600 -0.065 0.000 1.538 384 M HN 0.302 nan 8.290 nan 0.000 0.448 385 N N 2.578 121.312 118.700 0.057 0.000 3.039 385 N HA 0.156 4.871 4.740 -0.042 0.000 0.257 385 N C -0.357 175.236 175.510 0.140 0.000 1.497 385 N CA -0.697 52.408 53.050 0.092 0.000 0.861 385 N CB -0.130 38.400 38.487 0.072 0.000 1.479 385 N HN 0.609 nan 8.380 nan 0.000 0.547 386 Y N -0.044 120.290 120.300 0.056 0.000 2.274 386 Y HA 0.029 4.552 4.550 -0.044 0.000 0.290 386 Y C 1.633 177.583 175.900 0.083 0.000 1.145 386 Y CA 1.742 59.886 58.100 0.074 0.000 1.203 386 Y CB 0.028 38.531 38.460 0.072 0.000 0.984 386 Y HN 0.561 nan 8.280 nan 0.000 0.533 387 E N 0.708 120.849 120.200 -0.098 0.000 2.051 387 E HA -0.189 4.136 4.350 -0.042 0.000 0.192 387 E C 2.040 178.543 176.600 -0.162 0.000 0.991 387 E CA 1.488 57.779 56.400 -0.181 0.000 0.799 387 E CB -0.124 29.555 29.700 -0.036 0.000 0.748 387 E HN 0.554 nan 8.360 nan 0.000 0.449 388 K N 0.473 120.829 120.400 -0.073 0.000 2.103 388 K HA -0.016 4.279 4.320 -0.042 0.000 0.204 388 K C 2.354 178.931 176.600 -0.038 0.000 1.052 388 K CA 0.340 56.600 56.287 -0.046 0.000 0.945 388 K CB -0.117 32.377 32.500 -0.009 0.000 0.722 388 K HN 0.050 nan 8.250 nan 0.000 0.443 389 L N 0.973 122.191 121.223 -0.007 0.000 2.017 389 L HA -0.223 4.092 4.340 -0.042 0.000 0.208 389 L C 2.102 178.901 176.870 -0.117 0.000 1.073 389 L CA 1.438 56.278 54.840 0.001 0.000 0.745 389 L CB -0.210 41.898 42.059 0.082 0.000 0.894 389 L HN 0.075 nan 8.230 nan 0.000 0.432 390 S N -0.369 115.197 115.700 -0.223 0.000 2.383 390 S HA -0.255 4.190 4.470 -0.042 0.000 0.229 390 S C 1.977 176.482 174.600 -0.158 0.000 1.030 390 S CA 1.660 59.722 58.200 -0.229 0.000 1.002 390 S CB -0.367 62.568 63.200 -0.442 0.000 0.829 390 S HN 0.382 nan 8.310 nan 0.000 0.467 391 R N 1.581 121.990 120.500 -0.152 0.000 2.115 391 R HA 0.021 4.336 4.340 -0.042 0.000 0.230 391 R C 2.202 178.414 176.300 -0.146 0.000 1.111 391 R CA 1.613 57.636 56.100 -0.129 0.000 0.976 391 R CB -1.149 29.091 30.300 -0.099 0.000 0.870 391 R HN 0.352 nan 8.270 nan 0.000 0.445 392 G N 0.398 109.107 108.800 -0.151 0.000 2.422 392 G HA2 -0.182 3.753 3.960 -0.042 0.000 0.218 392 G HA3 -0.182 3.753 3.960 -0.042 0.000 0.218 392 G C 1.389 176.126 174.900 -0.271 0.000 1.146 392 G CA 0.830 45.805 45.100 -0.208 0.000 0.769 392 G HN 0.316 nan 8.290 nan 0.000 0.547 393 L N -0.353 120.749 121.223 -0.203 0.000 2.093 393 L HA 0.012 4.327 4.340 -0.042 0.000 0.208 393 L C 3.122 179.843 176.870 -0.248 0.000 1.085 393 L CA 0.716 55.483 54.840 -0.122 0.000 0.755 393 L CB -0.343 41.568 42.059 -0.247 0.000 0.904 393 L HN 0.136 nan 8.230 nan 0.000 0.435 394 R N -0.671 119.549 120.500 -0.466 0.000 2.120 394 R HA -0.223 4.092 4.340 -0.042 0.000 0.234 394 R C 2.256 178.151 176.300 -0.675 0.000 1.123 394 R CA 1.613 57.067 56.100 -1.076 0.000 0.975 394 R CB -0.492 29.481 30.300 -0.546 0.000 0.866 394 R HN 0.377 nan 8.270 nan 0.000 0.446 395 Y N -0.112 119.934 120.300 -0.424 0.000 2.352 395 Y HA -0.227 4.297 4.550 -0.043 0.000 0.292 395 Y C 1.267 177.096 175.900 -0.118 0.000 1.136 395 Y CA 1.274 59.214 58.100 -0.268 0.000 1.227 395 Y CB -0.036 38.237 38.460 -0.311 0.000 0.991 395 Y HN -0.028 nan 8.280 nan 0.000 0.545 396 Y N -1.233 118.942 120.300 -0.208 0.000 2.519 396 Y HA -0.111 4.416 4.550 -0.037 0.000 0.287 396 Y C 1.868 177.778 175.900 0.018 0.000 1.128 396 Y CA -0.046 57.955 58.100 -0.164 0.000 1.282 396 Y CB -0.950 37.521 38.460 0.019 0.000 1.027 396 Y HN 0.181 nan 8.280 nan 0.000 0.551 397 Y N 0.846 121.222 120.300 0.126 0.000 2.069 397 Y HA -0.289 4.234 4.550 -0.044 0.000 0.278 397 Y C 2.049 178.029 175.900 0.133 0.000 1.175 397 Y CA 1.649 59.858 58.100 0.183 0.000 1.134 397 Y CB -1.278 37.282 38.460 0.165 0.000 0.965 397 Y HN 0.343 nan 8.280 nan 0.000 0.498 398 D N -1.047 119.475 120.400 0.203 0.000 2.328 398 D HA -0.015 4.600 4.640 -0.042 0.000 0.221 398 D C 1.010 177.319 176.300 0.016 0.000 1.072 398 D CA 0.321 54.384 54.000 0.105 0.000 0.850 398 D CB -0.181 40.659 40.800 0.068 0.000 0.922 398 D HN 0.084 nan 8.370 nan 0.000 0.516 399 K N 0.095 120.476 120.400 -0.031 0.000 2.374 399 K HA 0.078 4.373 4.320 -0.042 0.000 0.196 399 K C -0.056 176.488 176.600 -0.095 0.000 1.023 399 K CA -0.286 55.953 56.287 -0.079 0.000 1.103 399 K CB -0.294 32.135 32.500 -0.117 0.000 0.848 399 K HN -0.020 nan 8.250 nan 0.000 0.528 400 N N 0.978 119.629 118.700 -0.082 0.000 2.688 400 N HA -0.194 4.521 4.740 -0.042 0.000 0.258 400 N C 0.246 175.602 175.510 -0.256 0.000 1.016 400 N CA 0.442 53.386 53.050 -0.176 0.000 0.747 400 N CB -1.387 37.044 38.487 -0.093 0.000 0.895 400 N HN 0.313 nan 8.380 nan 0.000 0.543 401 I N -1.262 119.135 120.570 -0.287 0.000 3.673 401 I HA 0.269 4.414 4.170 -0.042 0.000 0.281 401 I C 0.507 176.452 176.117 -0.287 0.000 1.182 401 I CA 0.454 61.507 61.300 -0.412 0.000 1.391 401 I CB 0.425 38.037 38.000 -0.646 0.000 1.383 401 I HN 0.087 nan 8.210 nan 0.000 0.456 402 I N -0.110 120.354 120.570 -0.176 0.000 2.722 402 I HA 0.329 4.474 4.170 -0.042 0.000 0.295 402 I C -1.254 174.926 176.117 0.105 0.000 1.161 402 I CA -0.673 60.616 61.300 -0.019 0.000 1.032 402 I CB 2.554 40.605 38.000 0.084 0.000 1.244 402 I HN 0.008 nan 8.210 nan 0.000 0.421 403 H N 3.840 122.997 119.070 0.144 0.000 2.679 403 H HA 0.451 4.983 4.556 -0.041 0.000 0.367 403 H C -1.025 174.309 175.328 0.010 0.000 1.162 403 H CA -0.897 55.150 56.048 -0.001 0.000 1.181 403 H CB 2.417 32.138 29.762 -0.070 0.000 1.693 403 H HN 0.367 nan 8.280 nan 0.000 0.538 404 K N 1.215 121.573 120.400 -0.070 0.000 2.185 404 K HA 0.289 4.584 4.320 -0.042 0.000 0.269 404 K C -0.693 175.735 176.600 -0.287 0.000 0.987 404 K CA -0.478 55.668 56.287 -0.234 0.000 0.865 404 K CB 0.724 33.100 32.500 -0.206 0.000 1.090 404 K HN 0.491 nan 8.250 nan 0.000 0.450 405 T N 2.776 117.138 114.554 -0.321 0.000 2.834 405 T HA 0.211 4.536 4.350 -0.042 0.000 0.298 405 T C 0.045 174.614 174.700 -0.219 0.000 0.966 405 T CA -0.382 61.586 62.100 -0.221 0.000 1.141 405 T CB 1.037 69.795 68.868 -0.184 0.000 0.905 405 T HN 0.675 nan 8.240 nan 0.000 0.535 406 A N 2.538 125.259 122.820 -0.166 0.000 2.351 406 A HA 0.617 4.912 4.320 -0.042 0.000 0.257 406 A C 1.592 179.106 177.584 -0.117 0.000 1.087 406 A CA 0.084 52.038 52.037 -0.140 0.000 0.798 406 A CB -0.477 18.453 19.000 -0.117 0.000 1.033 406 A HN 1.528 nan 8.150 nan 0.000 0.488 407 G N 0.269 109.005 108.800 -0.106 0.000 2.205 407 G HA2 -0.226 3.709 3.960 -0.042 0.000 0.261 407 G HA3 -0.226 3.709 3.960 -0.042 0.000 0.261 407 G C 0.174 175.013 174.900 -0.101 0.000 0.980 407 G CA 1.002 46.048 45.100 -0.089 0.000 0.632 407 G HN 0.926 nan 8.290 nan 0.000 0.533 408 K N -0.698 119.621 120.400 -0.135 0.000 2.480 408 K HA 0.740 5.035 4.320 -0.042 0.000 0.258 408 K C -0.176 176.285 176.600 -0.231 0.000 0.990 408 K CA -1.050 55.146 56.287 -0.153 0.000 0.857 408 K CB 1.748 34.172 32.500 -0.127 0.000 1.384 408 K HN 0.134 nan 8.250 nan 0.000 0.446 409 R N 0.828 121.145 120.500 -0.305 0.000 2.664 409 R HA 0.334 4.649 4.340 -0.042 0.000 0.286 409 R C -0.562 175.447 176.300 -0.485 0.000 0.967 409 R CA -0.724 55.036 56.100 -0.568 0.000 0.933 409 R CB 0.778 30.503 30.300 -0.958 0.000 1.146 409 R HN 0.790 nan 8.270 nan 0.000 0.468 410 Y N -1.767 118.536 120.300 0.005 0.000 4.841 410 Y HA -0.254 4.269 4.550 -0.044 0.000 0.242 410 Y C -0.220 175.679 175.900 -0.002 0.000 1.002 410 Y CA -0.339 57.832 58.100 0.118 0.000 2.011 410 Y CB -1.665 36.856 38.460 0.102 0.000 1.554 410 Y HN 0.237 nan 8.280 nan 0.000 0.618 411 V N 1.165 120.952 119.914 -0.212 0.000 2.370 411 V HA 0.505 4.600 4.120 -0.042 0.000 0.283 411 V C -0.191 175.507 176.094 -0.660 0.000 1.023 411 V CA -0.676 61.448 62.300 -0.293 0.000 0.857 411 V CB 0.864 32.572 31.823 -0.191 0.000 0.985 411 V HN 0.146 nan 8.190 nan 0.000 0.443 412 Y N 3.046 122.997 120.300 -0.581 0.000 2.662 412 Y HA 0.765 5.287 4.550 -0.047 0.000 0.335 412 Y C 0.189 175.704 175.900 -0.643 0.000 1.066 412 Y CA -1.181 56.535 58.100 -0.639 0.000 1.116 412 Y CB 1.816 39.802 38.460 -0.789 0.000 1.308 412 Y HN 0.470 nan 8.280 nan 0.000 0.502 413 R N 0.942 121.383 120.500 -0.099 0.000 2.533 413 R HA 0.449 4.764 4.340 -0.042 0.000 0.288 413 R C -2.073 174.365 176.300 0.230 0.000 1.039 413 R CA -0.632 55.560 56.100 0.154 0.000 0.909 413 R CB 0.915 31.331 30.300 0.193 0.000 1.195 413 R HN 0.566 nan 8.270 nan 0.000 0.438 414 F N 3.608 123.841 119.950 0.470 0.000 2.495 414 F HA 0.056 4.556 4.527 -0.045 0.000 0.365 414 F C 1.491 177.354 175.800 0.104 0.000 1.090 414 F CA 0.168 58.307 58.000 0.230 0.000 1.235 414 F CB 1.505 40.594 39.000 0.149 0.000 1.119 414 F HN 0.398 nan 8.300 nan 0.000 0.562 415 V N -0.373 119.600 119.914 0.098 0.000 3.477 415 V HA 0.138 4.233 4.120 -0.042 0.000 0.297 415 V C 0.552 176.606 176.094 -0.065 0.000 1.433 415 V CA -0.621 61.687 62.300 0.014 0.000 1.052 415 V CB -1.244 30.492 31.823 -0.145 0.000 0.895 415 V HN 0.781 nan 8.190 nan 0.000 0.438 416 C N -0.198 119.013 119.300 -0.148 0.000 2.563 416 C HA 0.485 4.920 4.460 -0.042 0.000 0.358 416 C C 0.659 175.530 174.990 -0.199 0.000 1.336 416 C CA -0.454 58.423 59.018 -0.235 0.000 2.454 416 C CB 0.348 27.826 27.740 -0.436 0.000 2.448 416 C HN 0.534 nan 8.230 nan 0.000 0.670 417 D N 0.932 121.229 120.400 -0.172 0.000 2.470 417 D HA 0.127 4.742 4.640 -0.042 0.000 0.226 417 D C 0.814 176.994 176.300 -0.201 0.000 1.196 417 D CA -0.181 53.749 54.000 -0.117 0.000 0.979 417 D CB 0.392 41.162 40.800 -0.050 0.000 1.059 417 D HN 0.510 nan 8.370 nan 0.000 0.515 418 L N 3.388 124.373 121.223 -0.396 0.000 2.141 418 L HA -0.136 4.179 4.340 -0.042 0.000 0.209 418 L C 2.472 179.209 176.870 -0.221 0.000 1.094 418 L CA 1.229 55.734 54.840 -0.560 0.000 0.763 418 L CB -0.518 40.671 42.059 -1.450 0.000 0.908 418 L HN 0.450 nan 8.230 nan 0.000 0.437 419 Q N -0.830 119.002 119.800 0.054 0.000 2.029 419 Q HA -0.246 4.069 4.340 -0.042 0.000 0.209 419 Q C 2.245 178.264 176.000 0.032 0.000 0.999 419 Q CA 2.290 58.201 55.803 0.181 0.000 0.857 419 Q CB -0.372 28.484 28.738 0.197 0.000 0.926 419 Q HN 0.494 nan 8.270 nan 0.000 0.415 420 S N 1.034 116.731 115.700 -0.006 0.000 2.382 420 S HA -0.149 4.296 4.470 -0.042 0.000 0.228 420 S C 1.876 176.446 174.600 -0.051 0.000 1.027 420 S CA 1.032 59.213 58.200 -0.032 0.000 0.991 420 S CB -0.260 62.921 63.200 -0.031 0.000 0.823 420 S HN 0.230 nan 8.310 nan 0.000 0.469 421 L N 1.671 122.855 121.223 -0.064 0.000 2.023 421 L HA 0.117 4.432 4.340 -0.042 0.000 0.205 421 L C 1.901 178.738 176.870 -0.054 0.000 1.073 421 L CA 1.651 56.462 54.840 -0.049 0.000 0.745 421 L CB -0.529 41.507 42.059 -0.038 0.000 0.900 421 L HN 0.260 nan 8.230 nan 0.000 0.435 422 L N -1.015 120.173 121.223 -0.058 0.000 2.209 422 L HA 0.208 4.523 4.340 -0.042 0.000 0.207 422 L C 1.792 178.501 176.870 -0.269 0.000 1.094 422 L CA 0.774 55.597 54.840 -0.029 0.000 0.790 422 L CB -0.896 41.261 42.059 0.164 0.000 0.932 422 L HN 0.547 nan 8.230 nan 0.000 0.447 423 G N -1.094 107.573 108.800 -0.222 0.000 2.157 423 G HA2 -0.278 3.657 3.960 -0.042 0.000 0.248 423 G HA3 -0.278 3.657 3.960 -0.042 0.000 0.248 423 G C -0.144 174.514 174.900 -0.404 0.000 0.979 423 G CA -0.165 44.732 45.100 -0.339 0.000 0.650 423 G HN 0.258 nan 8.290 nan 0.000 0.529 424 Y N 0.678 121.014 120.300 0.060 0.000 2.549 424 Y HA 0.692 5.274 4.550 0.052 0.000 0.339 424 Y C 0.997 176.946 175.900 0.081 0.000 1.053 424 Y CA -0.399 57.732 58.100 0.051 0.000 1.105 424 Y CB 1.477 39.970 38.460 0.054 0.000 1.258 424 Y HN 0.287 nan 8.280 nan 0.000 0.478 425 T N -1.725 112.911 114.554 0.137 0.000 2.934 425 T HA 0.342 4.667 4.350 -0.042 0.000 0.283 425 T C -2.303 172.139 174.700 -0.430 0.000 1.005 425 T CA -2.147 59.906 62.100 -0.078 0.000 1.041 425 T CB 1.852 70.652 68.868 -0.114 0.000 1.042 425 T HN 0.253 nan 8.240 nan 0.000 0.505 426 P HA -0.133 nan 4.420 nan 0.000 0.212 426 P C 1.323 177.854 177.300 -1.282 0.000 1.178 426 P CA 1.242 63.420 63.100 -1.536 0.000 0.915 426 P CB -0.004 30.821 31.700 -1.460 0.000 0.788 427 E N -0.293 119.448 120.200 -0.766 0.000 2.147 427 E HA -0.243 4.082 4.350 -0.042 0.000 0.199 427 E C 1.981 178.366 176.600 -0.359 0.000 1.005 427 E CA 1.421 57.544 56.400 -0.462 0.000 0.810 427 E CB -0.981 28.569 29.700 -0.250 0.000 0.736 427 E HN 0.477 nan 8.360 nan 0.000 0.460 428 E N 0.055 120.059 120.200 -0.328 0.000 2.072 428 E HA -0.160 4.165 4.350 -0.042 0.000 0.191 428 E C 1.979 178.437 176.600 -0.237 0.000 0.985 428 E CA 0.785 57.068 56.400 -0.196 0.000 0.801 428 E CB -0.076 29.571 29.700 -0.089 0.000 0.750 428 E HN 0.304 nan 8.360 nan 0.000 0.452 429 L N 0.223 121.234 121.223 -0.352 0.000 2.131 429 L HA -0.110 4.205 4.340 -0.042 0.000 0.206 429 L C 2.150 178.904 176.870 -0.193 0.000 1.087 429 L CA 1.214 55.855 54.840 -0.332 0.000 0.767 429 L CB -0.218 41.675 42.059 -0.277 0.000 0.917 429 L HN 0.175 nan 8.230 nan 0.000 0.441 430 H N -0.038 118.827 119.070 -0.342 0.000 2.421 430 H HA -0.038 4.352 4.556 -0.277 0.000 0.298 430 H C 2.227 177.480 175.328 -0.124 0.000 1.087 430 H CA 1.032 56.936 56.048 -0.240 0.000 1.330 430 H CB -0.667 28.952 29.762 -0.239 0.000 1.388 430 H HN 0.519 nan 8.280 nan 0.000 0.526 431 A N 0.806 123.615 122.820 -0.018 0.000 1.930 431 A HA -0.116 4.179 4.320 -0.042 0.000 0.217 431 A C 2.447 180.008 177.584 -0.038 0.000 1.175 431 A CA 1.405 53.425 52.037 -0.029 0.000 0.627 431 A CB -0.536 18.432 19.000 -0.054 0.000 0.815 431 A HN 0.295 nan 8.150 nan 0.000 0.443 432 M N -0.646 118.907 119.600 -0.077 0.000 2.374 432 M HA -0.001 4.454 4.480 -0.042 0.000 0.264 432 M C 0.955 177.233 176.300 -0.038 0.000 1.067 432 M CA 1.055 56.304 55.300 -0.084 0.000 1.103 432 M CB -0.299 32.194 32.600 -0.179 0.000 1.402 432 M HN 0.328 nan 8.290 nan 0.000 0.444 433 L N -1.223 120.000 121.223 0.000 0.000 2.728 433 L HA 0.244 4.559 4.340 -0.042 0.000 0.238 433 L C -0.354 176.540 176.870 0.040 0.000 1.143 433 L CA -0.336 54.529 54.840 0.042 0.000 0.937 433 L CB -0.300 41.834 42.059 0.126 0.000 1.225 433 L HN 0.140 nan 8.230 nan 0.000 0.507 434 D N 0.942 121.356 120.400 0.024 0.000 2.737 434 D HA -0.145 4.470 4.640 -0.042 0.000 0.238 434 D C -0.385 175.933 176.300 0.029 0.000 1.157 434 D CA 0.342 54.353 54.000 0.019 0.000 0.694 434 D CB -0.411 40.395 40.800 0.010 0.000 1.021 434 D HN -0.032 nan 8.370 nan 0.000 0.420 435 V N 0.477 120.416 119.914 0.041 0.000 2.389 435 V HA 0.460 4.555 4.120 -0.042 0.000 0.264 435 V C 1.475 177.578 176.094 0.016 0.000 1.049 435 V CA 0.243 62.561 62.300 0.030 0.000 0.932 435 V CB 0.534 32.349 31.823 -0.015 0.000 1.011 435 V HN 0.491 nan 8.190 nan 0.000 0.475 436 K N 0.000 120.408 120.400 0.014 0.000 2.780 436 K HA 0.000 4.295 4.320 -0.042 0.000 0.191 436 K CA 0.000 56.294 56.287 0.012 0.000 0.838 436 K CB 0.000 32.507 32.500 0.012 0.000 1.064 436 K HN 0.000 nan 8.250 nan 0.000 0.543