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 2f86_1_L DATA FIRST_RESID 343 DATA SEQUENCE NDSEKAQKQD IVRVTQTLLD AISCKDFETY TRLCDTSMTC FEPEALGNLI DATA SEQUENCE EGIEFHRFYF DGNRKNQVHT TMLNPNVHII GEDAACVAYV KLTQFLDRNG DATA SEQUENCE EAHTRQSQES RVWSKKQGRW VCVHVHRST 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 343 N HA 0.000 nan 4.740 nan 0.000 0.220 343 N C 0.000 175.516 175.510 0.009 0.000 1.280 343 N CA 0.000 53.056 53.050 0.011 0.000 0.885 343 N CB 0.000 38.492 38.487 0.008 0.000 1.341 344 D N 1.320 121.724 120.400 0.007 0.000 2.271 344 D HA -0.096 4.543 4.640 -0.001 0.000 0.207 344 D C 1.618 177.923 176.300 0.009 0.000 0.983 344 D CA 1.083 55.086 54.000 0.005 0.000 0.878 344 D CB 0.053 40.855 40.800 0.004 0.000 0.920 344 D HN 0.203 nan 8.370 nan 0.000 0.479 345 S N 0.307 116.015 115.700 0.014 0.000 2.368 345 S HA -0.191 4.278 4.470 -0.001 0.000 0.224 345 S C 1.845 176.461 174.600 0.027 0.000 1.029 345 S CA 1.338 59.551 58.200 0.021 0.000 0.988 345 S CB 0.047 63.261 63.200 0.024 0.000 0.838 345 S HN 0.317 nan 8.310 nan 0.000 0.462 346 E N 0.704 120.919 120.200 0.024 0.000 2.107 346 E HA -0.156 4.194 4.350 -0.001 0.000 0.191 346 E C 2.132 178.738 176.600 0.010 0.000 0.982 346 E CA 1.037 57.452 56.400 0.025 0.000 0.809 346 E CB -0.242 29.472 29.700 0.023 0.000 0.756 346 E HN 0.569 nan 8.360 nan 0.000 0.459 347 K N 0.139 120.540 120.400 0.002 0.000 2.147 347 K HA -0.115 4.205 4.320 -0.001 0.000 0.205 347 K C 1.873 178.465 176.600 -0.013 0.000 1.049 347 K CA 1.212 57.494 56.287 -0.009 0.000 0.936 347 K CB -0.117 32.378 32.500 -0.008 0.000 0.722 347 K HN 0.157 nan 8.250 nan 0.000 0.446 348 A N 0.750 123.568 122.820 -0.003 0.000 2.021 348 A HA -0.099 4.220 4.320 -0.001 0.000 0.216 348 A C 2.003 179.586 177.584 -0.002 0.000 1.163 348 A CA 0.882 52.917 52.037 -0.004 0.000 0.676 348 A CB -0.321 18.683 19.000 0.007 0.000 0.818 348 A HN 0.510 nan 8.150 nan 0.000 0.453 349 Q N 0.077 119.886 119.800 0.015 0.000 2.119 349 Q HA -0.136 4.204 4.340 -0.001 0.000 0.201 349 Q C 1.756 177.722 176.000 -0.056 0.000 0.972 349 Q CA 1.471 57.293 55.803 0.032 0.000 0.847 349 Q CB -0.071 28.718 28.738 0.086 0.000 0.903 349 Q HN 0.650 nan 8.270 nan 0.000 0.433 350 K N -0.028 120.337 120.400 -0.058 0.000 2.097 350 K HA -0.163 4.156 4.320 -0.001 0.000 0.205 350 K C 2.130 178.657 176.600 -0.123 0.000 1.050 350 K CA 1.349 57.578 56.287 -0.095 0.000 0.938 350 K CB 0.001 32.464 32.500 -0.062 0.000 0.718 350 K HN 0.328 nan 8.250 nan 0.000 0.442 351 Q N 0.726 120.471 119.800 -0.091 0.000 2.119 351 Q HA -0.151 4.189 4.340 -0.001 0.000 0.201 351 Q C 1.567 177.484 176.000 -0.138 0.000 0.972 351 Q CA 1.197 56.943 55.803 -0.095 0.000 0.847 351 Q CB 0.010 28.712 28.738 -0.059 0.000 0.903 351 Q HN 0.302 nan 8.270 nan 0.000 0.433 352 D N 0.583 120.900 120.400 -0.138 0.000 2.144 352 D HA -0.143 4.496 4.640 -0.001 0.000 0.199 352 D C 1.846 177.908 176.300 -0.397 0.000 0.984 352 D CA 0.902 54.797 54.000 -0.175 0.000 0.834 352 D CB 0.024 40.796 40.800 -0.047 0.000 0.955 352 D HN 0.199 nan 8.370 nan 0.000 0.465 353 I N 0.849 121.117 120.570 -0.503 0.000 2.252 353 I HA -0.161 4.008 4.170 -0.001 0.000 0.245 353 I C 2.581 178.389 176.117 -0.513 0.000 1.102 353 I CA 0.600 61.456 61.300 -0.739 0.000 1.385 353 I CB -1.111 36.517 38.000 -0.621 0.000 1.064 353 I HN -0.098 nan 8.210 nan 0.000 0.414 354 V N 0.879 120.615 119.914 -0.297 0.000 2.490 354 V HA -0.239 3.880 4.120 -0.001 0.000 0.250 354 V C 2.746 178.712 176.094 -0.214 0.000 1.061 354 V CA 1.622 63.798 62.300 -0.206 0.000 1.064 354 V CB -0.750 30.993 31.823 -0.133 0.000 0.670 354 V HN 0.376 nan 8.190 nan 0.000 0.461 355 R N 0.228 120.594 120.500 -0.223 0.000 2.057 355 R HA -0.122 4.218 4.340 -0.001 0.000 0.229 355 R C 2.338 178.512 176.300 -0.209 0.000 1.136 355 R CA 1.832 57.827 56.100 -0.177 0.000 0.952 355 R CB -0.244 29.973 30.300 -0.137 0.000 0.848 355 R HN 0.535 nan 8.270 nan 0.000 0.430 356 V N -1.740 117.967 119.914 -0.344 0.000 2.407 356 V HA -0.181 3.939 4.120 -0.001 0.000 0.248 356 V C 2.240 178.172 176.094 -0.269 0.000 1.055 356 V CA 2.349 64.423 62.300 -0.376 0.000 1.049 356 V CB -1.370 30.030 31.823 -0.705 0.000 0.662 356 V HN 0.441 nan 8.190 nan 0.000 0.455 357 T N -0.562 113.821 114.554 -0.285 0.000 2.951 357 T HA -0.223 4.127 4.350 -0.001 0.000 0.268 357 T C 1.939 176.622 174.700 -0.028 0.000 1.073 357 T CA 1.832 63.967 62.100 0.059 0.000 1.134 357 T CB -0.256 68.722 68.868 0.184 0.000 0.884 357 T HN 0.580 nan 8.240 nan 0.000 0.479 358 Q N 0.640 120.375 119.800 -0.110 0.000 2.172 358 Q HA 0.004 4.344 4.340 -0.001 0.000 0.200 358 Q C 2.215 178.194 176.000 -0.035 0.000 0.964 358 Q CA 2.016 57.759 55.803 -0.100 0.000 0.855 358 Q CB -0.848 27.826 28.738 -0.107 0.000 0.918 358 Q HN 0.527 nan 8.270 nan 0.000 0.444 359 T N 0.943 115.486 114.554 -0.018 0.000 2.777 359 T HA -0.091 4.258 4.350 -0.001 0.000 0.266 359 T C 1.478 176.229 174.700 0.086 0.000 1.040 359 T CA 1.072 63.187 62.100 0.025 0.000 1.141 359 T CB -0.300 68.578 68.868 0.017 0.000 0.868 359 T HN 0.240 nan 8.240 nan 0.000 0.444 360 L N 1.067 122.365 121.223 0.125 0.000 2.083 360 L HA 0.097 4.437 4.340 -0.001 0.000 0.209 360 L C 2.031 179.020 176.870 0.197 0.000 1.083 360 L CA 1.487 56.454 54.840 0.212 0.000 0.752 360 L CB -0.825 41.410 42.059 0.293 0.000 0.899 360 L HN 0.255 nan 8.230 nan 0.000 0.433 361 L N -0.901 120.387 121.223 0.109 0.000 2.093 361 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 361 L C 2.225 179.127 176.870 0.054 0.000 1.085 361 L CA 1.146 56.024 54.840 0.063 0.000 0.755 361 L CB -0.732 41.312 42.059 -0.024 0.000 0.904 361 L HN 0.273 nan 8.230 nan 0.000 0.435 362 D N 0.281 120.711 120.400 0.051 0.000 2.117 362 D HA -0.147 4.492 4.640 -0.001 0.000 0.198 362 D C 2.231 178.589 176.300 0.095 0.000 0.982 362 D CA 1.459 55.489 54.000 0.050 0.000 0.828 362 D CB 0.017 40.842 40.800 0.042 0.000 0.967 362 D HN 0.294 nan 8.370 nan 0.000 0.464 363 A N 1.162 124.076 122.820 0.157 0.000 1.883 363 A HA -0.187 4.132 4.320 -0.001 0.000 0.217 363 A C 2.407 180.149 177.584 0.263 0.000 1.186 363 A CA 1.146 53.332 52.037 0.249 0.000 0.624 363 A CB -0.833 18.369 19.000 0.338 0.000 0.822 363 A HN 0.192 nan 8.150 nan 0.000 0.444 364 I N -0.529 120.167 120.570 0.210 0.000 2.179 364 I HA -0.241 3.928 4.170 -0.001 0.000 0.242 364 I C 2.750 178.795 176.117 -0.120 0.000 1.088 364 I CA 1.509 62.799 61.300 -0.017 0.000 1.357 364 I CB -0.433 37.571 38.000 0.007 0.000 1.051 364 I HN 0.244 nan 8.210 nan 0.000 0.409 365 S N 0.305 115.985 115.700 -0.033 0.000 2.374 365 S HA -0.238 4.232 4.470 -0.001 0.000 0.227 365 S C 1.795 176.373 174.600 -0.035 0.000 1.037 365 S CA 1.840 60.016 58.200 -0.041 0.000 1.024 365 S CB -0.391 62.798 63.200 -0.018 0.000 0.861 365 S HN 0.740 nan 8.310 nan 0.000 0.456 366 C N 0.428 119.730 119.300 0.003 0.000 2.884 366 C HA 0.561 5.021 4.460 -0.001 0.000 0.287 366 C C 0.467 175.479 174.990 0.036 0.000 1.310 366 C CA -0.971 58.058 59.018 0.019 0.000 1.725 366 C CB -1.209 26.559 27.740 0.047 0.000 2.060 366 C HN 0.472 nan 8.230 nan 0.000 0.618 367 K N 0.817 121.210 120.400 -0.011 0.000 3.071 367 K HA -0.213 4.106 4.320 -0.001 0.000 0.265 367 K C -0.501 176.355 176.600 0.426 0.000 1.060 367 K CA 1.219 57.534 56.287 0.045 0.000 0.767 367 K CB -1.413 31.067 32.500 -0.034 0.000 1.241 367 K HN 0.762 nan 8.250 nan 0.000 0.486 368 D N 0.416 121.061 120.400 0.408 0.000 2.435 368 D HA 0.053 4.692 4.640 -0.001 0.000 0.230 368 D C 0.547 177.128 176.300 0.467 0.000 1.215 368 D CA -0.424 53.793 54.000 0.361 0.000 0.947 368 D CB 0.091 41.029 40.800 0.230 0.000 1.048 368 D HN 0.138 nan 8.370 nan 0.000 0.512 369 F N 3.017 123.087 119.950 0.200 0.000 2.293 369 F HA -0.073 4.454 4.527 -0.001 0.000 0.300 369 F C 1.775 177.557 175.800 -0.029 0.000 1.086 369 F CA 0.934 58.827 58.000 -0.179 0.000 1.375 369 F CB 0.331 39.138 39.000 -0.321 0.000 1.045 369 F HN 0.341 nan 8.300 nan 0.000 0.516 370 E N -0.403 119.792 120.200 -0.008 0.000 2.047 370 E HA -0.143 4.207 4.350 -0.001 0.000 0.191 370 E C 2.317 178.861 176.600 -0.093 0.000 0.987 370 E CA 1.789 58.131 56.400 -0.096 0.000 0.799 370 E CB -0.992 28.711 29.700 0.004 0.000 0.752 370 E HN 0.274 nan 8.360 nan 0.000 0.449 371 T N 0.913 115.478 114.554 0.018 0.000 2.746 371 T HA -0.175 4.175 4.350 -0.001 0.000 0.267 371 T C 1.699 176.413 174.700 0.024 0.000 1.039 371 T CA 1.248 63.373 62.100 0.042 0.000 1.142 371 T CB -0.461 68.470 68.868 0.105 0.000 0.866 371 T HN 0.206 nan 8.240 nan 0.000 0.444 372 Y N 2.452 122.707 120.300 -0.076 0.000 2.128 372 Y HA -0.248 4.301 4.550 -0.001 0.000 0.284 372 Y C 2.775 178.527 175.900 -0.247 0.000 1.154 372 Y CA 2.026 60.064 58.100 -0.102 0.000 1.149 372 Y CB -0.838 37.533 38.460 -0.147 0.000 0.976 372 Y HN 0.348 nan 8.280 nan 0.000 0.505 373 T N -1.647 112.622 114.554 -0.476 0.000 2.821 373 T HA -0.182 4.168 4.350 -0.001 0.000 0.267 373 T C 2.050 176.584 174.700 -0.278 0.000 1.046 373 T CA 1.350 63.160 62.100 -0.482 0.000 1.139 373 T CB -0.526 67.995 68.868 -0.579 0.000 0.871 373 T HN 0.367 nan 8.240 nan 0.000 0.454 374 R N 0.935 121.322 120.500 -0.188 0.000 2.080 374 R HA 0.042 4.382 4.340 -0.001 0.000 0.236 374 R C 2.437 178.702 176.300 -0.058 0.000 1.137 374 R CA 1.475 57.520 56.100 -0.092 0.000 0.943 374 R CB -0.530 29.744 30.300 -0.043 0.000 0.846 374 R HN 0.450 nan 8.270 nan 0.000 0.431 375 L N -0.148 121.041 121.223 -0.056 0.000 2.313 375 L HA 0.016 4.355 4.340 -0.001 0.000 0.214 375 L C 0.608 177.458 176.870 -0.033 0.000 1.119 375 L CA -0.153 54.717 54.840 0.050 0.000 0.809 375 L CB 0.107 42.245 42.059 0.133 0.000 0.933 375 L HN 0.226 nan 8.230 nan 0.000 0.449 376 C N 0.033 119.173 119.300 -0.266 0.000 2.341 376 C HA 0.316 4.776 4.460 -0.001 0.000 0.338 376 C C 0.538 175.421 174.990 -0.179 0.000 1.257 376 C CA -1.218 57.606 59.018 -0.323 0.000 1.883 376 C CB 1.146 28.520 27.740 -0.610 0.000 2.334 376 C HN 0.263 nan 8.230 nan 0.000 0.524 377 D N 0.878 121.207 120.400 -0.118 0.000 2.344 377 D HA 0.194 4.834 4.640 -0.001 0.000 0.244 377 D C 1.200 177.476 176.300 -0.040 0.000 1.134 377 D CA 0.071 54.038 54.000 -0.056 0.000 0.930 377 D CB 1.049 41.832 40.800 -0.029 0.000 1.175 377 D HN 0.624 nan 8.370 nan 0.000 0.437 378 T N -0.153 114.391 114.554 -0.018 0.000 2.867 378 T HA -0.139 4.211 4.350 -0.001 0.000 0.268 378 T C 1.701 176.412 174.700 0.018 0.000 1.057 378 T CA 1.323 63.426 62.100 0.006 0.000 1.136 378 T CB -0.261 68.611 68.868 0.007 0.000 0.874 378 T HN 0.472 nan 8.240 nan 0.000 0.466 379 S N 0.606 116.309 115.700 0.006 0.000 2.558 379 S HA 0.239 4.709 4.470 -0.001 0.000 0.217 379 S C 0.843 175.448 174.600 0.007 0.000 0.975 379 S CA -0.406 57.798 58.200 0.006 0.000 0.912 379 S CB -0.759 62.441 63.200 -0.001 0.000 0.776 379 S HN 0.482 nan 8.310 nan 0.000 0.526 380 M N 4.062 123.664 119.600 0.005 0.000 2.256 380 M HA -0.031 4.448 4.480 -0.001 0.000 0.392 380 M C 0.075 176.393 176.300 0.031 0.000 1.406 380 M CA 0.629 55.930 55.300 0.001 0.000 0.861 380 M CB 0.150 32.735 32.600 -0.025 0.000 1.977 380 M HN 0.513 nan 8.290 nan 0.000 0.492 381 T N 2.795 117.370 114.554 0.036 0.000 2.944 381 T HA 0.687 5.037 4.350 -0.001 0.000 0.284 381 T C -0.498 174.163 174.700 -0.065 0.000 1.010 381 T CA -0.968 61.142 62.100 0.016 0.000 1.025 381 T CB 1.814 70.700 68.868 0.031 0.000 1.079 381 T HN 0.906 nan 8.240 nan 0.000 0.516 382 C N 1.796 120.988 119.300 -0.180 0.000 3.113 382 C HA 0.686 5.145 4.460 -0.001 0.000 0.376 382 C C -1.871 172.956 174.990 -0.271 0.000 1.077 382 C CA -1.138 57.735 59.018 -0.241 0.000 1.253 382 C CB -0.336 27.407 27.740 0.006 0.000 1.637 382 C HN 0.957 nan 8.230 nan 0.000 0.535 383 F N 4.174 124.013 119.950 -0.185 0.000 2.467 383 F HA 0.658 5.184 4.527 -0.001 0.000 0.336 383 F C 0.297 176.018 175.800 -0.131 0.000 1.123 383 F CA -0.001 57.851 58.000 -0.247 0.000 0.964 383 F CB 1.466 40.083 39.000 -0.639 0.000 1.136 383 F HN 0.819 nan 8.300 nan 0.000 0.447 384 E N 3.450 123.741 120.200 0.151 0.000 2.389 384 E HA 0.256 4.606 4.350 -0.001 0.000 0.281 384 E C -2.871 173.785 176.600 0.094 0.000 1.072 384 E CA -1.856 54.615 56.400 0.118 0.000 0.845 384 E CB 1.662 31.431 29.700 0.115 0.000 1.239 384 E HN 0.112 nan 8.360 nan 0.000 0.434 385 P HA -0.248 nan 4.420 nan 0.000 0.217 385 P C 0.326 177.679 177.300 0.089 0.000 1.158 385 P CA 1.799 64.936 63.100 0.062 0.000 0.887 385 P CB 0.084 31.811 31.700 0.043 0.000 0.792 386 E N -1.343 118.926 120.200 0.114 0.000 2.510 386 E HA -0.007 4.343 4.350 -0.001 0.000 0.202 386 E C 1.456 178.252 176.600 0.326 0.000 1.072 386 E CA 0.927 57.460 56.400 0.222 0.000 0.883 386 E CB -0.603 29.230 29.700 0.222 0.000 0.818 386 E HN 0.267 nan 8.360 nan 0.000 0.548 387 A N -0.014 122.905 122.820 0.165 0.000 2.469 387 A HA 0.260 4.580 4.320 -0.001 0.000 0.245 387 A C 0.273 177.874 177.584 0.028 0.000 1.221 387 A CA -0.482 51.574 52.037 0.031 0.000 0.946 387 A CB -0.112 18.809 19.000 -0.131 0.000 1.049 387 A HN 0.204 nan 8.150 nan 0.000 0.529 388 L N -0.741 120.515 121.223 0.055 0.000 3.844 388 L HA -0.288 4.052 4.340 -0.001 0.000 0.580 388 L C 1.348 178.228 176.870 0.016 0.000 1.156 388 L CA 0.438 55.298 54.840 0.033 0.000 0.848 388 L CB -2.163 39.917 42.059 0.034 0.000 1.283 388 L HN 0.923 nan 8.230 nan 0.000 0.803 389 G N -0.204 108.599 108.800 0.004 0.000 2.216 389 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.269 389 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.269 389 G C 0.497 175.436 174.900 0.065 0.000 0.981 389 G CA 0.768 45.852 45.100 -0.028 0.000 0.658 389 G HN 0.643 nan 8.290 nan 0.000 0.539 390 N N -0.214 118.537 118.700 0.085 0.000 2.509 390 N HA 0.484 5.224 4.740 -0.001 0.000 0.287 390 N C -0.235 175.345 175.510 0.117 0.000 1.121 390 N CA -0.569 52.530 53.050 0.082 0.000 0.977 390 N CB 1.825 40.296 38.487 -0.026 0.000 1.167 390 N HN 0.189 nan 8.380 nan 0.000 0.476 391 L N 3.095 124.343 121.223 0.043 0.000 2.326 391 L HA 0.396 4.736 4.340 -0.001 0.000 0.278 391 L C -0.453 176.271 176.870 -0.244 0.000 1.092 391 L CA -0.120 54.557 54.840 -0.272 0.000 0.810 391 L CB 0.376 42.193 42.059 -0.404 0.000 1.153 391 L HN 0.363 nan 8.230 nan 0.000 0.439 392 I N 3.859 124.255 120.570 -0.289 0.000 2.607 392 I HA 0.451 4.620 4.170 -0.001 0.000 0.305 392 I C -0.124 175.894 176.117 -0.164 0.000 0.995 392 I CA -0.510 60.616 61.300 -0.290 0.000 1.148 392 I CB 1.646 39.363 38.000 -0.472 0.000 1.323 392 I HN 0.657 nan 8.210 nan 0.000 0.461 393 E N 1.778 121.911 120.200 -0.112 0.000 2.317 393 E HA 0.624 4.973 4.350 -0.001 0.000 0.270 393 E C -0.469 176.138 176.600 0.012 0.000 0.885 393 E CA -0.796 55.581 56.400 -0.039 0.000 0.760 393 E CB 2.572 32.247 29.700 -0.042 0.000 1.227 393 E HN 0.862 nan 8.360 nan 0.000 0.434 394 G N 1.099 109.933 108.800 0.056 0.000 2.733 394 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.686 394 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.686 394 G C 0.290 175.306 174.900 0.193 0.000 1.373 394 G CA -0.484 44.675 45.100 0.098 0.000 0.838 394 G HN 0.582 nan 8.290 nan 0.000 0.588 395 I N 1.086 121.801 120.570 0.243 0.000 2.761 395 I HA -0.060 4.109 4.170 -0.001 0.000 0.261 395 I C 2.586 178.962 176.117 0.431 0.000 1.198 395 I CA 1.404 62.963 61.300 0.432 0.000 1.482 395 I CB -0.403 37.792 38.000 0.324 0.000 1.100 395 I HN 0.854 nan 8.210 nan 0.000 0.445 396 E N 1.547 121.907 120.200 0.267 0.000 2.055 396 E HA -0.357 3.993 4.350 -0.001 0.000 0.209 396 E C 2.146 178.837 176.600 0.153 0.000 1.036 396 E CA 1.984 58.499 56.400 0.192 0.000 0.849 396 E CB -0.983 28.794 29.700 0.127 0.000 0.767 396 E HN 0.443 nan 8.360 nan 0.000 0.461 397 F N 2.167 122.085 119.950 -0.054 0.000 2.184 397 F HA -0.266 4.260 4.527 -0.001 0.000 0.301 397 F C 2.256 178.019 175.800 -0.062 0.000 1.076 397 F CA 1.986 59.905 58.000 -0.135 0.000 1.295 397 F CB -0.078 38.775 39.000 -0.245 0.000 1.026 397 F HN 0.091 nan 8.300 nan 0.000 0.494 398 H N -0.432 118.884 119.070 0.411 0.000 2.470 398 H HA -0.025 4.531 4.556 -0.000 0.000 0.289 398 H C 2.391 177.888 175.328 0.282 0.000 1.033 398 H CA 1.173 57.492 56.048 0.451 0.000 1.331 398 H CB -0.591 29.486 29.762 0.524 0.000 1.414 398 H HN 0.333 nan 8.280 nan 0.000 0.545 399 R N 0.548 121.120 120.500 0.121 0.000 2.140 399 R HA -0.231 4.109 4.340 -0.001 0.000 0.250 399 R C 2.090 178.309 176.300 -0.135 0.000 1.150 399 R CA 1.679 57.589 56.100 -0.317 0.000 0.966 399 R CB -0.591 29.477 30.300 -0.386 0.000 0.869 399 R HN 0.187 nan 8.270 nan 0.000 0.445 400 F N 0.521 120.263 119.950 -0.347 0.000 2.085 400 F HA -0.300 4.227 4.527 -0.001 0.000 0.299 400 F C 1.370 176.884 175.800 -0.477 0.000 1.096 400 F CA 1.941 59.638 58.000 -0.505 0.000 1.227 400 F CB -0.412 38.096 39.000 -0.821 0.000 0.983 400 F HN 0.119 nan 8.300 nan 0.000 0.482 401 Y N -2.081 118.255 120.300 0.061 0.000 2.632 401 Y HA -0.040 4.510 4.550 -0.000 0.000 0.301 401 Y C 0.915 176.643 175.900 -0.287 0.000 1.172 401 Y CA 0.077 58.103 58.100 -0.123 0.000 1.328 401 Y CB -0.765 37.640 38.460 -0.091 0.000 1.016 401 Y HN -0.042 nan 8.280 nan 0.000 0.529 402 F N 0.361 120.206 119.950 -0.175 0.000 2.898 402 F HA 0.192 4.719 4.527 -0.001 0.000 0.290 402 F C -0.132 175.542 175.800 -0.211 0.000 1.195 402 F CA -0.827 57.070 58.000 -0.171 0.000 1.387 402 F CB -0.123 38.737 39.000 -0.233 0.000 0.976 402 F HN -0.086 nan 8.300 nan 0.000 0.510 403 D N 0.290 120.599 120.400 -0.153 0.000 2.280 403 D HA 0.383 5.022 4.640 -0.001 0.000 0.236 403 D C 1.028 177.249 176.300 -0.132 0.000 1.082 403 D CA 0.426 54.318 54.000 -0.180 0.000 0.834 403 D CB 1.565 42.172 40.800 -0.321 0.000 1.100 403 D HN 0.404 nan 8.370 nan 0.000 0.486 404 G N 3.704 112.456 108.800 -0.081 0.000 2.660 404 G HA2 -0.416 3.544 3.960 -0.001 0.000 0.338 404 G HA3 -0.416 3.544 3.960 -0.001 0.000 0.338 404 G C 0.419 175.287 174.900 -0.053 0.000 1.336 404 G CA 0.151 45.216 45.100 -0.057 0.000 0.990 404 G HN 0.741 nan 8.290 nan 0.000 0.537 405 N N 1.262 119.930 118.700 -0.053 0.000 2.790 405 N HA -0.231 4.508 4.740 -0.001 0.000 0.272 405 N C 1.747 177.234 175.510 -0.038 0.000 0.957 405 N CA 1.425 54.448 53.050 -0.045 0.000 0.859 405 N CB -0.167 38.286 38.487 -0.057 0.000 0.922 405 N HN 0.584 nan 8.380 nan 0.000 0.576 406 R N 0.462 120.949 120.500 -0.021 0.000 2.795 406 R HA -0.236 4.104 4.340 -0.001 0.000 0.190 406 R C 1.148 177.435 176.300 -0.022 0.000 0.723 406 R CA 1.694 57.788 56.100 -0.010 0.000 0.596 406 R CB -0.884 29.420 30.300 0.008 0.000 0.655 406 R HN 0.371 nan 8.270 nan 0.000 0.383 407 K N 0.823 121.219 120.400 -0.006 0.000 2.761 407 K HA 0.255 4.574 4.320 -0.001 0.000 0.286 407 K C 0.777 177.375 176.600 -0.003 0.000 1.019 407 K CA -0.089 56.196 56.287 -0.003 0.000 1.070 407 K CB 0.421 32.931 32.500 0.017 0.000 1.387 407 K HN 0.354 nan 8.250 nan 0.000 0.509 408 N N 0.204 118.912 118.700 0.013 0.000 2.423 408 N HA 0.009 4.748 4.740 -0.001 0.000 0.262 408 N C -1.125 174.410 175.510 0.041 0.000 1.467 408 N CA 0.080 53.140 53.050 0.017 0.000 0.847 408 N CB 0.787 39.278 38.487 0.006 0.000 1.394 408 N HN 0.546 nan 8.380 nan 0.000 0.495 409 Q N -0.696 119.131 119.800 0.045 0.000 2.494 409 Q HA -0.136 4.204 4.340 -0.001 0.000 0.266 409 Q C -0.691 175.361 176.000 0.087 0.000 1.053 409 Q CA 0.637 56.473 55.803 0.055 0.000 1.029 409 Q CB -1.811 26.953 28.738 0.043 0.000 1.423 409 Q HN 0.115 nan 8.270 nan 0.000 0.516 410 V N 0.628 120.601 119.914 0.098 0.000 2.513 410 V HA 0.468 4.587 4.120 -0.001 0.000 0.299 410 V C -0.277 175.907 176.094 0.150 0.000 1.035 410 V CA -0.694 61.689 62.300 0.138 0.000 0.889 410 V CB 1.605 33.503 31.823 0.125 0.000 0.988 410 V HN 0.283 nan 8.190 nan 0.000 0.440 411 H N 2.561 121.667 119.070 0.059 0.000 2.481 411 H HA 0.639 5.195 4.556 -0.001 0.000 0.333 411 H C -0.075 175.281 175.328 0.048 0.000 1.066 411 H CA -0.245 55.827 56.048 0.039 0.000 1.209 411 H CB 1.456 31.232 29.762 0.024 0.000 1.445 411 H HN 0.779 nan 8.280 nan 0.000 0.488 412 T N 2.456 116.763 114.554 -0.411 0.000 2.794 412 T HA 0.504 4.854 4.350 -0.001 0.000 0.280 412 T C -0.291 174.159 174.700 -0.417 0.000 0.987 412 T CA -0.936 61.003 62.100 -0.269 0.000 0.993 412 T CB 1.395 70.183 68.868 -0.133 0.000 0.939 412 T HN 0.544 nan 8.240 nan 0.000 0.449 413 T N 3.841 118.283 114.554 -0.187 0.000 2.829 413 T HA 0.526 4.876 4.350 -0.001 0.000 0.280 413 T C -0.486 174.189 174.700 -0.043 0.000 0.999 413 T CA -0.767 61.270 62.100 -0.105 0.000 0.983 413 T CB 1.456 70.339 68.868 0.024 0.000 0.968 413 T HN 0.744 nan 8.240 nan 0.000 0.446 414 M N 4.917 124.479 119.600 -0.062 0.000 2.055 414 M HA 0.428 4.908 4.480 -0.001 0.000 0.346 414 M C -1.052 175.245 176.300 -0.005 0.000 1.074 414 M CA -0.674 54.584 55.300 -0.070 0.000 1.009 414 M CB 0.056 32.513 32.600 -0.239 0.000 1.423 414 M HN 0.502 nan 8.290 nan 0.000 0.410 415 L N 2.937 124.198 121.223 0.062 0.000 2.475 415 L HA 0.229 4.568 4.340 -0.001 0.000 0.253 415 L C 1.166 178.080 176.870 0.073 0.000 1.198 415 L CA -0.767 54.109 54.840 0.060 0.000 0.814 415 L CB -0.008 42.090 42.059 0.066 0.000 1.134 415 L HN 0.705 nan 8.230 nan 0.000 0.478 416 N N 1.754 120.483 118.700 0.049 0.000 3.096 416 N HA -0.118 4.622 4.740 -0.001 0.000 0.305 416 N C -2.254 173.297 175.510 0.069 0.000 1.112 416 N CA -0.069 53.007 53.050 0.042 0.000 0.852 416 N CB -0.603 37.903 38.487 0.031 0.000 0.946 416 N HN 0.327 nan 8.380 nan 0.000 0.628 417 P HA 0.051 nan 4.420 nan 0.000 0.271 417 P C -0.088 177.253 177.300 0.067 0.000 1.233 417 P CA -0.020 63.151 63.100 0.120 0.000 0.764 417 P CB 0.396 32.134 31.700 0.064 0.000 0.825 418 N N 3.413 122.158 118.700 0.075 0.000 2.422 418 N HA 0.236 4.976 4.740 -0.001 0.000 0.266 418 N C -1.185 174.332 175.510 0.012 0.000 1.007 418 N CA -0.163 52.892 53.050 0.009 0.000 0.941 418 N CB 0.824 39.311 38.487 -0.000 0.000 1.115 418 N HN -0.008 nan 8.380 nan 0.000 0.492 419 V N 3.704 123.587 119.914 -0.053 0.000 2.715 419 V HA 0.365 4.485 4.120 -0.001 0.000 0.310 419 V C -0.343 175.683 176.094 -0.113 0.000 1.054 419 V CA -0.779 61.506 62.300 -0.025 0.000 0.928 419 V CB 1.861 33.662 31.823 -0.036 0.000 1.007 419 V HN 0.636 nan 8.190 nan 0.000 0.437 420 H N 4.103 123.190 119.070 0.029 0.000 2.489 420 H HA 0.494 5.050 4.556 -0.000 0.000 0.343 420 H C -1.097 174.253 175.328 0.038 0.000 1.086 420 H CA -0.591 55.477 56.048 0.034 0.000 1.198 420 H CB 2.263 32.050 29.762 0.042 0.000 1.490 420 H HN 0.306 nan 8.280 nan 0.000 0.504 421 I N 5.638 126.300 120.570 0.154 0.000 2.330 421 I HA 0.171 4.341 4.170 -0.001 0.000 0.286 421 I C 0.521 176.719 176.117 0.136 0.000 1.025 421 I CA -0.318 61.057 61.300 0.125 0.000 1.197 421 I CB 0.634 38.687 38.000 0.087 0.000 1.358 421 I HN 0.467 nan 8.210 nan 0.000 0.467 422 I N 6.334 126.991 120.570 0.146 0.000 2.448 422 I HA 0.439 4.609 4.170 -0.001 0.000 0.284 422 I C 0.949 177.140 176.117 0.123 0.000 1.135 422 I CA -0.208 61.164 61.300 0.120 0.000 1.207 422 I CB 0.099 38.162 38.000 0.106 0.000 1.548 422 I HN 0.777 nan 8.210 nan 0.000 0.543 423 G N 3.292 112.158 108.800 0.110 0.000 2.698 423 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.225 423 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.225 423 G C 0.172 175.151 174.900 0.131 0.000 1.345 423 G CA -0.485 44.675 45.100 0.099 0.000 0.871 423 G HN 0.569 nan 8.290 nan 0.000 0.540 424 E N 0.179 120.438 120.200 0.099 0.000 2.489 424 E HA 0.107 4.456 4.350 -0.001 0.000 0.193 424 E C 0.238 176.881 176.600 0.071 0.000 1.057 424 E CA 0.538 56.997 56.400 0.099 0.000 0.866 424 E CB 0.256 29.978 29.700 0.037 0.000 0.916 424 E HN 0.438 nan 8.360 nan 0.000 0.500 425 D N -0.264 120.197 120.400 0.102 0.000 2.562 425 D HA 0.200 4.840 4.640 -0.001 0.000 0.246 425 D C -0.392 176.071 176.300 0.272 0.000 1.347 425 D CA 0.106 54.103 54.000 -0.005 0.000 0.800 425 D CB 1.241 41.992 40.800 -0.081 0.000 1.111 425 D HN 0.019 nan 8.370 nan 0.000 0.508 426 A N 0.572 123.649 122.820 0.428 0.000 2.515 426 A HA 0.886 5.205 4.320 -0.001 0.000 0.298 426 A C -1.240 176.558 177.584 0.358 0.000 1.059 426 A CA -0.441 51.845 52.037 0.415 0.000 0.698 426 A CB 2.196 21.331 19.000 0.225 0.000 1.289 426 A HN 0.091 nan 8.150 nan 0.000 0.404 427 A N -0.158 122.832 122.820 0.282 0.000 2.597 427 A HA 0.731 5.051 4.320 -0.001 0.000 0.292 427 A C -0.665 177.048 177.584 0.215 0.000 1.057 427 A CA 0.042 52.177 52.037 0.163 0.000 0.674 427 A CB 0.528 19.489 19.000 -0.065 0.000 1.278 427 A HN 2.583 nan 8.150 nan 0.000 0.416 428 C N 0.159 119.582 119.300 0.205 0.000 2.609 428 C HA 0.902 5.362 4.460 -0.001 0.000 0.313 428 C C -0.693 174.439 174.990 0.237 0.000 1.175 428 C CA -0.762 58.386 59.018 0.216 0.000 1.434 428 C CB 0.497 28.319 27.740 0.136 0.000 2.005 428 C HN 1.807 nan 8.230 nan 0.000 0.471 429 V N 2.778 122.851 119.914 0.265 0.000 2.680 429 V HA 0.925 5.045 4.120 -0.001 0.000 0.309 429 V C -0.070 176.136 176.094 0.187 0.000 1.052 429 V CA 0.240 62.692 62.300 0.253 0.000 0.908 429 V CB 1.786 33.810 31.823 0.334 0.000 1.001 429 V HN 1.752 nan 8.190 nan 0.000 0.431 430 A N 6.151 129.053 122.820 0.137 0.000 2.356 430 A HA 0.982 5.301 4.320 -0.001 0.000 0.310 430 A C -1.414 176.187 177.584 0.028 0.000 1.075 430 A CA -0.453 51.563 52.037 -0.035 0.000 0.746 430 A CB 1.339 20.338 19.000 -0.002 0.000 1.221 430 A HN 1.697 nan 8.150 nan 0.000 0.443 431 Y N -0.816 119.505 120.300 0.035 0.000 2.624 431 Y HA 0.668 5.218 4.550 -0.001 0.000 0.334 431 Y C -1.116 174.795 175.900 0.020 0.000 1.155 431 Y CA -1.531 56.583 58.100 0.024 0.000 1.046 431 Y CB 0.610 39.086 38.460 0.027 0.000 1.316 431 Y HN 0.405 nan 8.280 nan 0.000 0.457 432 V N 2.583 122.608 119.914 0.186 0.000 2.567 432 V HA 0.407 4.526 4.120 -0.001 0.000 0.289 432 V C -0.350 175.884 176.094 0.233 0.000 1.049 432 V CA -0.796 61.578 62.300 0.123 0.000 0.969 432 V CB 1.474 33.341 31.823 0.072 0.000 0.995 432 V HN 0.745 nan 8.190 nan 0.000 0.471 433 K N 4.045 124.560 120.400 0.192 0.000 2.358 433 K HA 0.553 4.873 4.320 -0.001 0.000 0.260 433 K C -1.583 175.078 176.600 0.102 0.000 0.956 433 K CA -0.712 55.683 56.287 0.180 0.000 0.834 433 K CB 1.332 33.972 32.500 0.233 0.000 1.102 433 K HN 0.397 nan 8.250 nan 0.000 0.431 434 L N 2.543 123.810 121.223 0.073 0.000 2.343 434 L HA 0.477 4.817 4.340 -0.001 0.000 0.275 434 L C -0.392 176.515 176.870 0.061 0.000 1.056 434 L CA 0.008 54.887 54.840 0.065 0.000 0.804 434 L CB 1.971 44.066 42.059 0.060 0.000 1.203 434 L HN 0.649 nan 8.230 nan 0.000 0.440 435 T N 2.774 117.384 114.554 0.093 0.000 3.050 435 T HA 0.371 4.721 4.350 -0.001 0.000 0.310 435 T C -0.662 174.128 174.700 0.149 0.000 0.978 435 T CA -0.563 61.614 62.100 0.129 0.000 1.013 435 T CB 0.942 69.914 68.868 0.172 0.000 1.000 435 T HN 0.447 nan 8.240 nan 0.000 0.447 436 Q N 2.987 122.853 119.800 0.111 0.000 2.303 436 Q HA 0.629 4.969 4.340 -0.001 0.000 0.257 436 Q C -0.745 175.298 176.000 0.072 0.000 0.941 436 Q CA -0.678 55.124 55.803 -0.002 0.000 0.931 436 Q CB 0.965 29.720 28.738 0.028 0.000 1.215 436 Q HN 0.693 nan 8.270 nan 0.000 0.437 437 F N -0.075 119.914 119.950 0.065 0.000 2.563 437 F HA 0.647 5.174 4.527 -0.000 0.000 0.316 437 F C -1.388 174.418 175.800 0.010 0.000 1.076 437 F CA -1.541 56.482 58.000 0.039 0.000 0.921 437 F CB 0.848 39.871 39.000 0.038 0.000 1.209 437 F HN 0.225 nan 8.300 nan 0.000 0.462 438 L N 3.891 125.248 121.223 0.224 0.000 2.264 438 L HA 0.353 4.692 4.340 -0.001 0.000 0.289 438 L C -0.300 176.679 176.870 0.182 0.000 1.044 438 L CA -0.471 54.434 54.840 0.109 0.000 0.807 438 L CB 0.856 42.947 42.059 0.053 0.000 1.192 438 L HN 0.705 nan 8.230 nan 0.000 0.425 439 D N 2.834 123.318 120.400 0.139 0.000 2.583 439 D HA 0.324 4.963 4.640 -0.001 0.000 0.256 439 D C 0.369 176.695 176.300 0.042 0.000 1.215 439 D CA -0.404 53.670 54.000 0.124 0.000 1.140 439 D CB 0.241 41.126 40.800 0.141 0.000 1.111 439 D HN 0.274 nan 8.370 nan 0.000 0.437 440 R N -0.070 120.445 120.500 0.024 0.000 2.549 440 R HA 0.318 4.657 4.340 -0.001 0.000 0.259 440 R C 0.360 176.655 176.300 -0.008 0.000 1.095 440 R CA -0.580 55.525 56.100 0.009 0.000 1.148 440 R CB 0.455 30.763 30.300 0.013 0.000 1.181 440 R HN 0.355 nan 8.270 nan 0.000 0.571 441 N N -0.444 118.251 118.700 -0.008 0.000 2.857 441 N HA -0.226 4.513 4.740 -0.001 0.000 0.242 441 N C 0.525 176.020 175.510 -0.026 0.000 0.983 441 N CA 1.335 54.376 53.050 -0.014 0.000 0.934 441 N CB -0.963 37.515 38.487 -0.014 0.000 1.115 441 N HN 1.034 nan 8.380 nan 0.000 0.593 442 G N 1.128 109.911 108.800 -0.027 0.000 2.246 442 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.273 442 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.273 442 G C -0.157 174.704 174.900 -0.066 0.000 1.055 442 G CA 0.754 45.834 45.100 -0.034 0.000 0.851 442 G HN 0.834 nan 8.290 nan 0.000 0.500 443 E N -0.460 119.673 120.200 -0.111 0.000 2.200 443 E HA 0.658 5.008 4.350 -0.001 0.000 0.283 443 E C 0.284 176.699 176.600 -0.309 0.000 1.015 443 E CA -0.368 55.905 56.400 -0.211 0.000 0.819 443 E CB 1.699 31.224 29.700 -0.292 0.000 1.081 443 E HN 0.795 nan 8.360 nan 0.000 0.397 444 A N 4.682 127.357 122.820 -0.242 0.000 2.276 444 A HA 0.343 4.662 4.320 -0.001 0.000 0.300 444 A C -0.923 176.545 177.584 -0.193 0.000 1.235 444 A CA -0.295 51.611 52.037 -0.218 0.000 0.867 444 A CB 0.078 19.013 19.000 -0.108 0.000 1.137 444 A HN 0.800 nan 8.150 nan 0.000 0.527 445 H N 0.201 118.979 119.070 -0.486 0.000 2.894 445 H HA 0.604 5.160 4.556 -0.001 0.000 0.368 445 H C -0.807 174.098 175.328 -0.705 0.000 1.181 445 H CA -0.924 54.772 56.048 -0.587 0.000 1.146 445 H CB 2.523 31.888 29.762 -0.662 0.000 1.839 445 H HN 0.582 nan 8.280 nan 0.000 0.557 446 T N 1.925 116.322 114.554 -0.261 0.000 2.841 446 T HA 0.258 4.608 4.350 -0.001 0.000 0.285 446 T C -0.496 174.213 174.700 0.015 0.000 0.991 446 T CA -0.833 61.187 62.100 -0.133 0.000 0.966 446 T CB 1.525 70.360 68.868 -0.054 0.000 0.962 446 T HN 0.394 nan 8.240 nan 0.000 0.438 447 R N 2.661 123.255 120.500 0.156 0.000 2.532 447 R HA 0.541 4.881 4.340 -0.001 0.000 0.295 447 R C -1.012 175.361 176.300 0.122 0.000 0.968 447 R CA -0.562 55.667 56.100 0.214 0.000 0.916 447 R CB 1.454 31.968 30.300 0.357 0.000 1.124 447 R HN 0.675 nan 8.270 nan 0.000 0.463 448 Q N 1.513 121.366 119.800 0.088 0.000 2.413 448 Q HA 0.452 4.792 4.340 -0.001 0.000 0.276 448 Q C -1.738 174.295 176.000 0.055 0.000 1.099 448 Q CA -0.697 55.144 55.803 0.064 0.000 0.814 448 Q CB 2.260 31.024 28.738 0.044 0.000 1.379 448 Q HN 0.865 nan 8.270 nan 0.000 0.436 449 S N 1.479 117.209 115.700 0.051 0.000 2.543 449 S HA 0.430 4.899 4.470 -0.001 0.000 0.274 449 S C -1.667 172.941 174.600 0.014 0.000 1.149 449 S CA -1.018 57.203 58.200 0.034 0.000 0.866 449 S CB 1.665 64.892 63.200 0.045 0.000 1.111 449 S HN 0.505 nan 8.310 nan 0.000 0.457 450 Q N 1.276 121.060 119.800 -0.027 0.000 2.290 450 Q HA 0.637 4.977 4.340 -0.001 0.000 0.259 450 Q C -0.652 175.252 176.000 -0.160 0.000 0.941 450 Q CA -0.135 55.612 55.803 -0.094 0.000 0.912 450 Q CB 1.475 30.154 28.738 -0.098 0.000 1.244 450 Q HN 0.712 nan 8.270 nan 0.000 0.441 451 E N 0.616 120.608 120.200 -0.347 0.000 2.277 451 E HA 0.749 5.098 4.350 -0.001 0.000 0.266 451 E C -0.906 175.356 176.600 -0.563 0.000 0.901 451 E CA -0.783 55.357 56.400 -0.432 0.000 0.782 451 E CB 2.009 31.448 29.700 -0.435 0.000 1.228 451 E HN 0.407 nan 8.360 nan 0.000 0.424 452 S N 1.051 116.581 115.700 -0.283 0.000 2.571 452 S HA 0.503 4.972 4.470 -0.001 0.000 0.284 452 S C -0.870 173.698 174.600 -0.052 0.000 1.128 452 S CA -0.743 57.369 58.200 -0.146 0.000 0.970 452 S CB 1.362 64.534 63.200 -0.045 0.000 1.039 452 S HN 0.324 nan 8.310 nan 0.000 0.485 453 R N 1.555 122.065 120.500 0.018 0.000 2.532 453 R HA 0.591 4.931 4.340 -0.001 0.000 0.297 453 R C -1.416 174.792 176.300 -0.153 0.000 0.984 453 R CA -0.635 55.408 56.100 -0.095 0.000 0.884 453 R CB 1.895 32.180 30.300 -0.026 0.000 1.182 453 R HN 0.406 nan 8.270 nan 0.000 0.442 454 V N 2.880 122.647 119.914 -0.246 0.000 2.407 454 V HA 0.382 4.502 4.120 -0.001 0.000 0.278 454 V C -0.750 175.136 176.094 -0.346 0.000 1.037 454 V CA -0.666 61.556 62.300 -0.130 0.000 0.900 454 V CB 0.913 32.747 31.823 0.019 0.000 0.983 454 V HN 0.645 nan 8.190 nan 0.000 0.459 455 W N 2.566 123.910 121.300 0.073 0.000 2.529 455 W HA 0.650 5.309 4.660 -0.001 0.000 0.321 455 W C 0.299 177.005 176.519 0.311 0.000 1.047 455 W CA -0.361 57.060 57.345 0.127 0.000 1.216 455 W CB 1.891 31.291 29.460 -0.100 0.000 1.357 455 W HN 0.509 nan 8.180 nan 0.000 0.489 456 S N 3.023 119.065 115.700 0.569 0.000 2.473 456 S HA 0.439 4.909 4.470 -0.001 0.000 0.307 456 S C -0.786 174.069 174.600 0.424 0.000 1.094 456 S CA -0.875 57.580 58.200 0.425 0.000 1.070 456 S CB 0.743 64.064 63.200 0.201 0.000 1.019 456 S HN 0.453 nan 8.310 nan 0.000 0.480 457 K N 4.296 124.745 120.400 0.082 0.000 2.268 457 K HA 0.341 4.660 4.320 -0.001 0.000 0.276 457 K C -0.814 175.657 176.600 -0.214 0.000 1.080 457 K CA -0.362 55.678 56.287 -0.411 0.000 0.910 457 K CB 0.168 31.922 32.500 -1.242 0.000 1.163 457 K HN 0.527 nan 8.250 nan 0.000 0.465 458 K N 3.426 123.757 120.400 -0.115 0.000 2.244 458 K HA 0.161 4.481 4.320 -0.001 0.000 0.260 458 K C -0.544 176.002 176.600 -0.089 0.000 0.951 458 K CA -0.815 55.427 56.287 -0.075 0.000 0.826 458 K CB 1.652 34.142 32.500 -0.016 0.000 1.108 458 K HN 0.565 nan 8.250 nan 0.000 0.433 459 Q N 0.907 120.658 119.800 -0.082 0.000 2.406 459 Q HA -0.311 4.028 4.340 -0.001 0.000 0.339 459 Q C 0.679 176.623 176.000 -0.093 0.000 1.337 459 Q CA 0.881 56.640 55.803 -0.073 0.000 0.985 459 Q CB -1.532 27.178 28.738 -0.047 0.000 1.216 459 Q HN 1.235 nan 8.270 nan 0.000 0.415 460 G N -0.255 108.459 108.800 -0.143 0.000 2.347 460 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.247 460 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.247 460 G C 0.104 174.874 174.900 -0.218 0.000 1.037 460 G CA 0.468 45.466 45.100 -0.169 0.000 0.622 460 G HN 0.387 nan 8.290 nan 0.000 0.521 461 R N -0.510 119.892 120.500 -0.162 0.000 2.514 461 R HA 0.464 4.803 4.340 -0.001 0.000 0.301 461 R C -0.603 175.669 176.300 -0.046 0.000 0.962 461 R CA -0.843 55.194 56.100 -0.104 0.000 0.882 461 R CB 1.092 31.386 30.300 -0.009 0.000 1.143 461 R HN 0.233 nan 8.270 nan 0.000 0.452 462 W N 2.930 124.258 121.300 0.047 0.000 2.251 462 W HA 0.221 4.881 4.660 -0.000 0.000 0.327 462 W C 0.422 177.107 176.519 0.277 0.000 1.361 462 W CA -0.276 57.150 57.345 0.135 0.000 1.234 462 W CB 0.799 30.259 29.460 -0.001 0.000 1.212 462 W HN 0.272 nan 8.180 nan 0.000 0.557 463 V N 1.409 121.717 119.914 0.657 0.000 2.925 463 V HA 0.460 4.579 4.120 -0.001 0.000 0.311 463 V C -0.714 175.523 176.094 0.240 0.000 1.104 463 V CA -1.760 60.801 62.300 0.435 0.000 0.954 463 V CB 1.071 32.998 31.823 0.173 0.000 1.022 463 V HN 0.616 nan 8.190 nan 0.000 0.427 464 C N 4.410 123.565 119.300 -0.242 0.000 2.373 464 C HA 0.588 5.048 4.460 -0.001 0.000 0.354 464 C C 1.658 176.456 174.990 -0.320 0.000 1.249 464 C CA 0.459 59.042 59.018 -0.725 0.000 1.784 464 C CB -0.347 26.772 27.740 -1.036 0.000 2.408 464 C HN 1.219 nan 8.230 nan 0.000 0.542 465 V N 2.789 122.577 119.914 -0.211 0.000 3.590 465 V HA 0.323 4.442 4.120 -0.001 0.000 0.265 465 V C 0.368 176.451 176.094 -0.019 0.000 1.239 465 V CA 0.860 63.115 62.300 -0.076 0.000 1.117 465 V CB -1.129 30.689 31.823 -0.008 0.000 0.818 465 V HN 0.951 nan 8.190 nan 0.000 0.451 466 H N -1.084 117.866 119.070 -0.200 0.000 3.112 466 H HA 0.699 5.255 4.556 -0.001 0.000 0.347 466 H C -1.665 173.573 175.328 -0.150 0.000 1.188 466 H CA 0.023 55.981 56.048 -0.151 0.000 1.240 466 H CB 2.132 31.829 29.762 -0.108 0.000 1.920 466 H HN 0.112 nan 8.280 nan 0.000 0.535 467 V N 5.500 124.868 119.914 -0.910 0.000 2.686 467 V HA 0.448 4.567 4.120 -0.001 0.000 0.306 467 V C -1.736 174.058 176.094 -0.500 0.000 1.065 467 V CA -0.319 61.669 62.300 -0.521 0.000 0.894 467 V CB 1.727 33.404 31.823 -0.244 0.000 1.004 467 V HN 1.016 nan 8.190 nan 0.000 0.424 468 H N 6.188 125.108 119.070 -0.250 0.000 2.744 468 H HA 0.729 5.284 4.556 -0.000 0.000 0.339 468 H C -0.590 174.732 175.328 -0.010 0.000 1.004 468 H CA -0.866 55.178 56.048 -0.006 0.000 1.257 468 H CB 1.306 31.177 29.762 0.182 0.000 1.552 468 H HN 0.715 nan 8.280 nan 0.000 0.522 469 R N 2.844 123.554 120.500 0.352 0.000 2.628 469 R HA 0.430 4.769 4.340 -0.001 0.000 0.288 469 R C -1.180 175.232 176.300 0.187 0.000 0.980 469 R CA -0.861 55.342 56.100 0.171 0.000 0.891 469 R CB 2.248 32.605 30.300 0.096 0.000 1.188 469 R HN 0.684 nan 8.270 nan 0.000 0.450 470 S N 0.593 116.341 115.700 0.079 0.000 2.661 470 S HA 0.679 5.148 4.470 -0.001 0.000 0.285 470 S C -0.339 174.277 174.600 0.025 0.000 1.138 470 S CA -0.634 57.600 58.200 0.057 0.000 0.855 470 S CB 1.994 65.211 63.200 0.028 0.000 1.136 470 S HN 0.655 nan 8.310 nan 0.000 0.484 471 T N 0.000 114.567 114.554 0.021 0.000 3.816 471 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 471 T CA 0.000 62.110 62.100 0.017 0.000 1.349 471 T CB 0.000 68.873 68.868 0.008 0.000 0.612 471 T HN 0.000 nan 8.240 nan 0.000 0.658