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 2w2c_1_L DATA FIRST_RESID 340 DATA SEQUENCE DEDVKARKQE IIKVTEQLIE AINNGDFEAY TKICDPGLTA FEPEALGNLV DATA SEQUENCE EGMDFHRFYF ENALSXXNKP IHTIILNPHV HLVGDDAACI AYIRLTQYMD DATA SEQUENCE GSGMPKTMQS EETRVWHRRD GKWQNVHFHR SG 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 340 D HA 0.000 nan 4.640 nan 0.000 0.175 340 D C 0.000 176.294 176.300 -0.009 0.000 2.045 340 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 340 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 341 E N 0.864 121.060 120.200 -0.007 0.000 2.033 341 E HA -0.240 4.110 4.350 -0.000 0.000 0.199 341 E C 1.788 178.383 176.600 -0.008 0.000 1.011 341 E CA 1.953 58.348 56.400 -0.008 0.000 0.815 341 E CB -0.796 28.901 29.700 -0.005 0.000 0.755 341 E HN 0.505 nan 8.360 nan 0.000 0.451 342 D N -0.334 120.065 120.400 -0.002 0.000 2.117 342 D HA -0.087 4.553 4.640 -0.000 0.000 0.198 342 D C 1.982 178.283 176.300 0.001 0.000 0.982 342 D CA 1.282 55.283 54.000 0.003 0.000 0.828 342 D CB -0.197 40.609 40.800 0.010 0.000 0.967 342 D HN 0.272 nan 8.370 nan 0.000 0.464 343 V N 0.244 120.158 119.914 -0.001 0.000 2.287 343 V HA -0.241 3.878 4.120 -0.000 0.000 0.248 343 V C 2.658 178.737 176.094 -0.025 0.000 1.053 343 V CA 1.923 64.220 62.300 -0.006 0.000 1.027 343 V CB -0.625 31.196 31.823 -0.003 0.000 0.646 343 V HN 0.174 nan 8.190 nan 0.000 0.447 344 K N -0.437 119.946 120.400 -0.029 0.000 2.032 344 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 344 K C 2.286 178.857 176.600 -0.048 0.000 1.048 344 K CA 1.574 57.835 56.287 -0.044 0.000 0.927 344 K CB -0.938 31.539 32.500 -0.039 0.000 0.712 344 K HN 0.662 nan 8.250 nan 0.000 0.441 345 A N 0.445 123.245 122.820 -0.034 0.000 1.898 345 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 345 A C 2.308 179.870 177.584 -0.037 0.000 1.181 345 A CA 1.861 53.878 52.037 -0.033 0.000 0.620 345 A CB -0.519 18.471 19.000 -0.017 0.000 0.819 345 A HN 0.526 nan 8.150 nan 0.000 0.442 346 R N -0.197 120.290 120.500 -0.022 0.000 2.096 346 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 346 R C 2.183 178.430 176.300 -0.088 0.000 1.127 346 R CA 1.624 57.716 56.100 -0.014 0.000 0.968 346 R CB -0.210 30.106 30.300 0.028 0.000 0.861 346 R HN 0.506 nan 8.270 nan 0.000 0.440 347 K N 0.099 120.441 120.400 -0.096 0.000 2.057 347 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 347 K C 2.150 178.645 176.600 -0.175 0.000 1.049 347 K CA 0.933 57.135 56.287 -0.141 0.000 0.931 347 K CB -0.023 32.409 32.500 -0.113 0.000 0.714 347 K HN 0.083 nan 8.250 nan 0.000 0.440 348 Q N 1.006 120.723 119.800 -0.137 0.000 2.197 348 Q HA -0.214 4.125 4.340 -0.000 0.000 0.207 348 Q C 1.874 177.762 176.000 -0.187 0.000 0.984 348 Q CA 1.416 57.133 55.803 -0.143 0.000 0.869 348 Q CB -0.101 28.578 28.738 -0.099 0.000 0.906 348 Q HN 0.423 nan 8.270 nan 0.000 0.426 349 E N -0.381 119.705 120.200 -0.190 0.000 2.077 349 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 349 E C 1.750 178.074 176.600 -0.461 0.000 0.989 349 E CA 0.731 56.996 56.400 -0.226 0.000 0.800 349 E CB 0.139 29.774 29.700 -0.108 0.000 0.746 349 E HN 0.199 nan 8.360 nan 0.000 0.452 350 I N 0.810 121.031 120.570 -0.583 0.000 2.353 350 I HA -0.198 3.972 4.170 -0.000 0.000 0.248 350 I C 2.304 178.062 176.117 -0.597 0.000 1.119 350 I CA 1.020 61.824 61.300 -0.827 0.000 1.417 350 I CB -0.823 36.760 38.000 -0.695 0.000 1.078 350 I HN 0.235 nan 8.210 nan 0.000 0.421 351 I N 0.724 121.070 120.570 -0.374 0.000 2.226 351 I HA -0.301 3.868 4.170 -0.000 0.000 0.245 351 I C 2.631 178.584 176.117 -0.273 0.000 1.100 351 I CA 1.217 62.347 61.300 -0.284 0.000 1.374 351 I CB -0.335 37.541 38.000 -0.207 0.000 1.057 351 I HN 0.211 nan 8.210 nan 0.000 0.413 352 K N 0.777 121.021 120.400 -0.259 0.000 2.057 352 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 352 K C 2.184 178.648 176.600 -0.227 0.000 1.049 352 K CA 1.487 57.653 56.287 -0.201 0.000 0.931 352 K CB -0.114 32.293 32.500 -0.155 0.000 0.714 352 K HN 0.148 nan 8.250 nan 0.000 0.440 353 V N 1.108 120.800 119.914 -0.370 0.000 2.453 353 V HA -0.185 3.935 4.120 -0.000 0.000 0.247 353 V C 1.798 177.719 176.094 -0.289 0.000 1.048 353 V CA 2.287 64.346 62.300 -0.402 0.000 1.049 353 V CB -0.313 31.078 31.823 -0.720 0.000 0.672 353 V HN 0.513 nan 8.190 nan 0.000 0.457 354 T N -0.147 114.219 114.554 -0.313 0.000 2.720 354 T HA -0.227 4.122 4.350 -0.000 0.000 0.268 354 T C 1.676 176.355 174.700 -0.036 0.000 1.037 354 T CA 1.974 64.086 62.100 0.020 0.000 1.144 354 T CB -0.278 68.556 68.868 -0.057 0.000 0.864 354 T HN 0.624 nan 8.240 nan 0.000 0.444 355 E N 0.932 121.059 120.200 -0.122 0.000 2.110 355 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 355 E C 2.500 179.079 176.600 -0.035 0.000 0.988 355 E CA 0.972 57.314 56.400 -0.097 0.000 0.804 355 E CB -0.123 29.509 29.700 -0.113 0.000 0.745 355 E HN 0.596 nan 8.360 nan 0.000 0.458 356 Q N 0.175 119.963 119.800 -0.020 0.000 2.119 356 Q HA -0.151 4.188 4.340 -0.000 0.000 0.201 356 Q C 2.251 178.302 176.000 0.085 0.000 0.972 356 Q CA 0.716 56.534 55.803 0.025 0.000 0.847 356 Q CB -0.075 28.674 28.738 0.019 0.000 0.903 356 Q HN 0.175 nan 8.270 nan 0.000 0.433 357 L N 0.979 122.282 121.223 0.133 0.000 2.017 357 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 357 L C 1.990 178.967 176.870 0.178 0.000 1.073 357 L CA 1.645 56.606 54.840 0.201 0.000 0.745 357 L CB -0.512 41.709 42.059 0.270 0.000 0.894 357 L HN 0.219 nan 8.230 nan 0.000 0.432 358 I N -0.454 120.178 120.570 0.104 0.000 2.286 358 I HA -0.284 3.886 4.170 -0.000 0.000 0.248 358 I C 2.488 178.634 176.117 0.049 0.000 1.115 358 I CA 1.503 62.837 61.300 0.057 0.000 1.392 358 I CB -0.890 37.111 38.000 0.001 0.000 1.065 358 I HN 0.510 nan 8.210 nan 0.000 0.418 359 E N 0.995 121.223 120.200 0.047 0.000 2.106 359 E HA -0.165 4.184 4.350 -0.000 0.000 0.192 359 E C 2.331 178.983 176.600 0.087 0.000 0.984 359 E CA 1.093 57.520 56.400 0.044 0.000 0.806 359 E CB 0.128 29.847 29.700 0.032 0.000 0.750 359 E HN 0.447 nan 8.360 nan 0.000 0.458 360 A N 1.178 124.080 122.820 0.137 0.000 1.865 360 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 360 A C 2.113 179.847 177.584 0.250 0.000 1.191 360 A CA 1.384 53.546 52.037 0.208 0.000 0.623 360 A CB -0.693 18.468 19.000 0.267 0.000 0.826 360 A HN 0.275 nan 8.150 nan 0.000 0.444 361 I N 0.117 120.813 120.570 0.211 0.000 2.091 361 I HA -0.329 3.841 4.170 -0.000 0.000 0.239 361 I C 2.091 178.169 176.117 -0.065 0.000 1.061 361 I CA 1.670 62.990 61.300 0.034 0.000 1.317 361 I CB -0.571 37.405 38.000 -0.040 0.000 1.031 361 I HN 0.305 nan 8.210 nan 0.000 0.401 362 N N 0.987 119.675 118.700 -0.020 0.000 2.289 362 N HA -0.152 4.588 4.740 -0.000 0.000 0.184 362 N C 1.334 176.842 175.510 -0.004 0.000 1.016 362 N CA 1.089 54.121 53.050 -0.029 0.000 0.872 362 N CB -0.587 37.895 38.487 -0.009 0.000 0.973 362 N HN 0.374 nan 8.380 nan 0.000 0.433 363 N N -0.031 118.693 118.700 0.039 0.000 2.467 363 N HA 0.066 4.805 4.740 -0.000 0.000 0.184 363 N C 0.785 176.346 175.510 0.085 0.000 1.106 363 N CA 0.637 53.724 53.050 0.062 0.000 0.892 363 N CB -0.033 38.504 38.487 0.084 0.000 0.969 363 N HN 0.266 nan 8.380 nan 0.000 0.454 364 G N 1.079 109.928 108.800 0.082 0.000 2.221 364 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.265 364 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.265 364 G C -0.472 174.676 174.900 0.412 0.000 1.041 364 G CA 0.241 45.428 45.100 0.144 0.000 0.807 364 G HN 0.368 nan 8.290 nan 0.000 0.502 365 D N -0.607 120.048 120.400 0.426 0.000 2.479 365 D HA 0.398 5.037 4.640 -0.000 0.000 0.218 365 D C 1.087 177.575 176.300 0.314 0.000 1.131 365 D CA -1.028 53.167 54.000 0.325 0.000 0.916 365 D CB -0.165 40.758 40.800 0.205 0.000 1.022 365 D HN 0.024 nan 8.370 nan 0.000 0.515 366 F N 3.017 122.975 119.950 0.012 0.000 2.186 366 F HA -0.109 4.418 4.527 -0.000 0.000 0.299 366 F C 1.875 177.604 175.800 -0.119 0.000 1.090 366 F CA 1.105 58.874 58.000 -0.386 0.000 1.307 366 F CB 0.353 39.106 39.000 -0.411 0.000 1.019 366 F HN 0.310 nan 8.300 nan 0.000 0.489 367 E N 0.524 120.710 120.200 -0.023 0.000 2.038 367 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 367 E C 2.452 178.992 176.600 -0.100 0.000 1.000 367 E CA 1.363 57.713 56.400 -0.084 0.000 0.803 367 E CB -1.046 28.661 29.700 0.012 0.000 0.750 367 E HN 0.425 nan 8.360 nan 0.000 0.448 368 A N 0.491 123.305 122.820 -0.010 0.000 1.883 368 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 368 A C 2.210 179.797 177.584 0.005 0.000 1.186 368 A CA 1.675 53.724 52.037 0.020 0.000 0.624 368 A CB -0.981 18.068 19.000 0.082 0.000 0.822 368 A HN 0.358 nan 8.150 nan 0.000 0.444 369 Y N 1.187 121.399 120.300 -0.146 0.000 2.165 369 Y HA -0.204 4.345 4.550 -0.000 0.000 0.286 369 Y C 2.693 178.413 175.900 -0.301 0.000 1.155 369 Y CA 2.281 60.267 58.100 -0.189 0.000 1.164 369 Y CB -0.698 37.599 38.460 -0.272 0.000 0.978 369 Y HN 0.315 nan 8.280 nan 0.000 0.513 370 T N 0.048 114.341 114.554 -0.435 0.000 2.788 370 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 370 T C 2.176 176.717 174.700 -0.264 0.000 1.044 370 T CA 2.216 64.042 62.100 -0.457 0.000 1.139 370 T CB -0.435 68.120 68.868 -0.522 0.000 0.867 370 T HN 0.461 nan 8.240 nan 0.000 0.454 371 K N 1.105 121.400 120.400 -0.175 0.000 2.147 371 K HA 0.098 4.418 4.320 -0.000 0.000 0.205 371 K C 1.974 178.535 176.600 -0.067 0.000 1.049 371 K CA 1.258 57.490 56.287 -0.091 0.000 0.936 371 K CB -0.937 31.535 32.500 -0.046 0.000 0.722 371 K HN 0.559 nan 8.250 nan 0.000 0.446 372 I N -0.002 120.513 120.570 -0.093 0.000 3.226 372 I HA 0.021 4.191 4.170 -0.000 0.000 0.277 372 I C 0.272 176.333 176.117 -0.093 0.000 1.243 372 I CA -0.294 60.999 61.300 -0.011 0.000 1.459 372 I CB 0.265 38.292 38.000 0.045 0.000 1.093 372 I HN 0.203 nan 8.210 nan 0.000 0.453 373 C N 1.381 120.519 119.300 -0.270 0.000 2.358 373 C HA 0.241 4.700 4.460 -0.000 0.000 0.342 373 C C 0.576 175.477 174.990 -0.148 0.000 1.234 373 C CA -1.059 57.781 59.018 -0.296 0.000 1.969 373 C CB 0.997 28.428 27.740 -0.514 0.000 2.346 373 C HN 0.317 nan 8.230 nan 0.000 0.525 374 D N 2.843 123.194 120.400 -0.082 0.000 2.455 374 D HA 0.029 4.668 4.640 -0.000 0.000 0.241 374 D C -1.431 174.850 176.300 -0.032 0.000 1.138 374 D CA -0.711 53.275 54.000 -0.024 0.000 0.877 374 D CB 1.210 42.016 40.800 0.010 0.000 1.187 374 D HN 0.279 nan 8.370 nan 0.000 0.451 375 P HA 0.006 nan 4.420 nan 0.000 0.223 375 P C 0.761 178.075 177.300 0.023 0.000 1.144 375 P CA 0.738 63.839 63.100 0.002 0.000 0.783 375 P CB 0.226 31.930 31.700 0.007 0.000 0.771 376 G N -0.706 108.102 108.800 0.013 0.000 3.707 376 G HA2 0.208 4.167 3.960 -0.000 0.000 0.286 376 G HA3 0.208 4.167 3.960 -0.000 0.000 0.286 376 G C -0.063 174.843 174.900 0.009 0.000 1.112 376 G CA -0.266 44.842 45.100 0.012 0.000 0.861 376 G HN 0.169 nan 8.290 nan 0.000 0.534 377 L N 2.846 124.081 121.223 0.020 0.000 2.559 377 L HA 0.336 4.676 4.340 -0.000 0.000 0.282 377 L C 0.696 177.577 176.870 0.018 0.000 1.232 377 L CA 0.378 55.229 54.840 0.019 0.000 0.885 377 L CB 0.374 42.453 42.059 0.033 0.000 1.131 377 L HN 0.146 nan 8.230 nan 0.000 0.498 378 T N 2.970 117.514 114.554 -0.017 0.000 2.888 378 T HA 0.908 5.258 4.350 -0.000 0.000 0.284 378 T C -0.445 174.070 174.700 -0.310 0.000 1.017 378 T CA -0.288 61.758 62.100 -0.091 0.000 1.022 378 T CB 1.683 70.526 68.868 -0.042 0.000 1.013 378 T HN 1.023 nan 8.240 nan 0.000 0.465 379 A N 1.869 124.381 122.820 -0.514 0.000 2.515 379 A HA 0.765 5.085 4.320 -0.000 0.000 0.298 379 A C -1.556 175.572 177.584 -0.759 0.000 1.059 379 A CA -0.840 50.626 52.037 -0.951 0.000 0.698 379 A CB 1.195 19.521 19.000 -1.123 0.000 1.289 379 A HN 0.686 nan 8.150 nan 0.000 0.404 380 F N 1.284 120.842 119.950 -0.654 0.000 2.427 380 F HA 0.593 5.120 4.527 -0.000 0.000 0.346 380 F C 0.539 176.138 175.800 -0.334 0.000 1.120 380 F CA -0.321 57.377 58.000 -0.503 0.000 1.033 380 F CB 1.859 40.387 39.000 -0.786 0.000 1.126 380 F HN 0.748 nan 8.300 nan 0.000 0.462 381 E N 3.310 123.521 120.200 0.018 0.000 2.390 381 E HA 0.397 4.747 4.350 -0.000 0.000 0.280 381 E C -2.834 173.805 176.600 0.065 0.000 0.992 381 E CA -2.071 54.388 56.400 0.099 0.000 0.790 381 E CB 1.814 31.636 29.700 0.204 0.000 1.248 381 E HN 0.097 nan 8.360 nan 0.000 0.447 382 P HA -0.185 nan 4.420 nan 0.000 0.216 382 P C 0.478 177.820 177.300 0.070 0.000 1.150 382 P CA 1.379 64.511 63.100 0.054 0.000 0.843 382 P CB 0.182 31.912 31.700 0.049 0.000 0.787 383 E N -0.578 119.682 120.200 0.101 0.000 2.274 383 E HA -0.023 4.326 4.350 -0.000 0.000 0.194 383 E C 1.880 178.650 176.600 0.284 0.000 0.996 383 E CA 1.017 57.529 56.400 0.187 0.000 0.840 383 E CB -0.887 28.898 29.700 0.143 0.000 0.772 383 E HN 0.181 nan 8.360 nan 0.000 0.491 384 A N 0.439 123.322 122.820 0.105 0.000 2.238 384 A HA 0.106 4.426 4.320 -0.000 0.000 0.208 384 A C 0.747 178.316 177.584 -0.025 0.000 1.177 384 A CA 0.036 52.011 52.037 -0.103 0.000 0.804 384 A CB -0.483 18.271 19.000 -0.411 0.000 0.823 384 A HN 0.298 nan 8.150 nan 0.000 0.482 385 L N -2.749 118.491 121.223 0.029 0.000 3.843 385 L HA -0.334 4.005 4.340 -0.000 0.000 0.411 385 L C 1.293 178.160 176.870 -0.005 0.000 1.205 385 L CA 0.396 55.248 54.840 0.021 0.000 0.945 385 L CB -2.053 40.027 42.059 0.034 0.000 1.929 385 L HN 0.914 nan 8.230 nan 0.000 0.934 386 G N -1.855 106.934 108.800 -0.018 0.000 2.213 386 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.236 386 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.236 386 G C 0.226 175.135 174.900 0.016 0.000 0.991 386 G CA 0.232 45.311 45.100 -0.034 0.000 0.629 386 G HN 0.439 nan 8.290 nan 0.000 0.517 387 N N 0.263 118.974 118.700 0.019 0.000 2.509 387 N HA 0.488 5.228 4.740 -0.000 0.000 0.287 387 N C -0.510 175.027 175.510 0.044 0.000 1.121 387 N CA -0.480 52.584 53.050 0.024 0.000 0.977 387 N CB 2.103 40.557 38.487 -0.055 0.000 1.167 387 N HN 0.218 nan 8.380 nan 0.000 0.476 388 L N 2.612 123.829 121.223 -0.009 0.000 2.315 388 L HA 0.190 4.530 4.340 -0.000 0.000 0.283 388 L C -0.225 176.461 176.870 -0.306 0.000 1.089 388 L CA -0.411 54.218 54.840 -0.350 0.000 0.833 388 L CB 0.441 42.203 42.059 -0.495 0.000 1.170 388 L HN 0.304 nan 8.230 nan 0.000 0.442 389 V N 2.090 121.774 119.914 -0.383 0.000 2.713 389 V HA 0.681 4.800 4.120 -0.000 0.000 0.307 389 V C -0.306 175.660 176.094 -0.213 0.000 1.052 389 V CA -0.771 61.326 62.300 -0.338 0.000 0.967 389 V CB 1.597 33.062 31.823 -0.595 0.000 1.019 389 V HN 0.869 nan 8.190 nan 0.000 0.459 390 E N 1.228 121.366 120.200 -0.104 0.000 2.272 390 E HA 0.616 4.966 4.350 -0.000 0.000 0.269 390 E C 0.127 176.762 176.600 0.058 0.000 0.877 390 E CA 0.237 56.618 56.400 -0.031 0.000 0.755 390 E CB 1.798 31.472 29.700 -0.043 0.000 1.192 390 E HN 1.693 nan 8.360 nan 0.000 0.422 391 G N 2.781 111.644 108.800 0.107 0.000 2.693 391 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.226 391 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.226 391 G C 0.427 175.518 174.900 0.319 0.000 1.354 391 G CA 0.040 45.238 45.100 0.162 0.000 0.873 391 G HN 0.475 nan 8.290 nan 0.000 0.562 392 M N -0.323 119.475 119.600 0.329 0.000 2.516 392 M HA 0.120 4.599 4.480 -0.000 0.000 0.259 392 M C 1.882 178.477 176.300 0.491 0.000 1.146 392 M CA 1.265 56.876 55.300 0.519 0.000 1.122 392 M CB -1.123 31.730 32.600 0.421 0.000 1.341 392 M HN 0.651 nan 8.290 nan 0.000 0.478 393 D N 0.851 121.434 120.400 0.304 0.000 2.154 393 D HA -0.249 4.391 4.640 -0.000 0.000 0.190 393 D C 1.748 178.164 176.300 0.194 0.000 1.003 393 D CA 1.529 55.654 54.000 0.208 0.000 0.849 393 D CB -0.212 40.676 40.800 0.147 0.000 0.942 393 D HN 0.321 nan 8.370 nan 0.000 0.446 394 F N 0.266 120.233 119.950 0.029 0.000 2.186 394 F HA -0.159 4.368 4.527 -0.000 0.000 0.299 394 F C 2.371 178.208 175.800 0.062 0.000 1.090 394 F CA 1.586 59.549 58.000 -0.062 0.000 1.307 394 F CB -0.120 38.736 39.000 -0.240 0.000 1.019 394 F HN 0.170 nan 8.300 nan 0.000 0.489 395 H N -0.526 118.819 119.070 0.458 0.000 2.482 395 H HA 0.015 4.571 4.556 -0.000 0.000 0.286 395 H C 2.329 177.860 175.328 0.337 0.000 1.017 395 H CA 0.962 57.312 56.048 0.502 0.000 1.322 395 H CB -0.500 29.643 29.762 0.635 0.000 1.426 395 H HN 0.309 nan 8.280 nan 0.000 0.546 396 R N 0.821 121.411 120.500 0.150 0.000 2.119 396 R HA -0.201 4.138 4.340 -0.000 0.000 0.246 396 R C 2.069 178.272 176.300 -0.162 0.000 1.146 396 R CA 1.507 57.350 56.100 -0.428 0.000 0.962 396 R CB -0.508 29.538 30.300 -0.425 0.000 0.863 396 R HN 0.194 nan 8.270 nan 0.000 0.442 397 F N 0.391 120.203 119.950 -0.230 0.000 2.161 397 F HA -0.230 4.297 4.527 -0.000 0.000 0.300 397 F C 1.510 177.111 175.800 -0.331 0.000 1.089 397 F CA 1.562 59.365 58.000 -0.328 0.000 1.282 397 F CB -0.277 38.428 39.000 -0.490 0.000 1.010 397 F HN 0.042 nan 8.300 nan 0.000 0.485 398 Y N -0.926 119.420 120.300 0.076 0.000 2.181 398 Y HA -0.222 4.328 4.550 -0.000 0.000 0.288 398 Y C 2.246 178.071 175.900 -0.125 0.000 1.146 398 Y CA 1.986 60.073 58.100 -0.021 0.000 1.164 398 Y CB -1.087 37.363 38.460 -0.016 0.000 0.982 398 Y HN 0.039 nan 8.280 nan 0.000 0.515 399 F N 0.144 120.056 119.950 -0.062 0.000 2.113 399 F HA -0.184 4.342 4.527 -0.000 0.000 0.297 399 F C 2.290 177.983 175.800 -0.180 0.000 1.103 399 F CA 1.579 59.514 58.000 -0.109 0.000 1.248 399 F CB -0.461 38.455 39.000 -0.140 0.000 0.999 399 F HN 0.025 nan 8.300 nan 0.000 0.475 400 E N -0.347 119.796 120.200 -0.096 0.000 2.204 400 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 400 E C 0.813 177.257 176.600 -0.260 0.000 0.990 400 E CA 0.954 57.236 56.400 -0.197 0.000 0.821 400 E CB -0.105 29.422 29.700 -0.289 0.000 0.750 400 E HN 0.430 nan 8.360 nan 0.000 0.477 401 N N -0.804 117.683 118.700 -0.355 0.000 2.241 401 N HA 0.164 4.903 4.740 -0.000 0.000 0.238 401 N C -0.894 174.482 175.510 -0.224 0.000 1.244 401 N CA 0.055 52.880 53.050 -0.374 0.000 0.880 401 N CB 1.829 39.895 38.487 -0.702 0.000 1.179 401 N HN -0.096 nan 8.380 nan 0.000 0.513 402 A N 0.776 123.505 122.820 -0.152 0.000 2.536 402 A HA 0.670 4.990 4.320 -0.000 0.000 0.329 402 A C 0.804 178.340 177.584 -0.080 0.000 1.321 402 A CA -0.464 51.517 52.037 -0.093 0.000 0.804 402 A CB -0.140 18.820 19.000 -0.066 0.000 1.126 402 A HN 0.114 nan 8.150 nan 0.000 0.480 403 L N 2.079 123.264 121.223 -0.064 0.000 2.597 403 L HA 0.705 5.044 4.340 -0.000 0.000 0.188 403 L C 1.631 178.482 176.870 -0.031 0.000 1.333 403 L CA 0.994 55.809 54.840 -0.043 0.000 1.543 403 L CB -2.161 39.876 42.059 -0.038 0.000 1.504 403 L HN 1.892 nan 8.230 nan 0.000 0.813 408 K N 1.552 121.967 120.400 0.025 0.000 2.690 408 K HA 0.772 5.092 4.320 -0.000 0.000 0.243 408 K C -2.915 173.713 176.600 0.048 0.000 0.982 408 K CA -0.861 55.447 56.287 0.036 0.000 0.955 408 K CB 0.755 33.277 32.500 0.038 0.000 1.185 408 K HN 0.436 nan 8.250 nan 0.000 0.467 409 P HA 0.687 nan 4.420 nan 0.000 0.276 409 P C -0.544 176.809 177.300 0.088 0.000 1.244 409 P CA -0.579 62.556 63.100 0.059 0.000 0.801 409 P CB 0.906 32.634 31.700 0.046 0.000 1.006 410 I N 0.310 120.939 120.570 0.099 0.000 2.775 410 I HA 0.221 4.391 4.170 -0.000 0.000 0.295 410 I C -1.012 175.201 176.117 0.159 0.000 1.287 410 I CA -0.594 60.781 61.300 0.126 0.000 1.029 410 I CB 2.528 40.580 38.000 0.087 0.000 1.282 410 I HN 0.519 nan 8.210 nan 0.000 0.426 411 H N 2.909 122.011 119.070 0.053 0.000 2.717 411 H HA 0.618 5.174 4.556 -0.000 0.000 0.366 411 H C -1.290 174.066 175.328 0.047 0.000 1.132 411 H CA -0.024 56.047 56.048 0.038 0.000 1.180 411 H CB 2.091 31.868 29.762 0.026 0.000 1.678 411 H HN 0.475 nan 8.280 nan 0.000 0.537 412 T N 5.416 119.723 114.554 -0.412 0.000 2.856 412 T HA 0.521 4.871 4.350 -0.000 0.000 0.283 412 T C -0.317 174.174 174.700 -0.349 0.000 1.008 412 T CA -0.608 61.347 62.100 -0.240 0.000 0.997 412 T CB 0.715 69.501 68.868 -0.137 0.000 0.992 412 T HN 0.413 nan 8.240 nan 0.000 0.454 413 I N 2.575 123.081 120.570 -0.106 0.000 2.466 413 I HA 0.438 4.608 4.170 -0.000 0.000 0.289 413 I C -0.557 175.555 176.117 -0.008 0.000 1.026 413 I CA -0.836 60.434 61.300 -0.049 0.000 1.078 413 I CB 1.930 39.963 38.000 0.054 0.000 1.249 413 I HN 0.480 nan 8.210 nan 0.000 0.429 414 I N 6.732 127.271 120.570 -0.052 0.000 2.301 414 I HA 0.185 4.355 4.170 -0.000 0.000 0.292 414 I C -0.591 175.539 176.117 0.022 0.000 1.046 414 I CA -0.356 60.910 61.300 -0.057 0.000 1.282 414 I CB 0.841 38.672 38.000 -0.282 0.000 1.409 414 I HN 0.294 nan 8.210 nan 0.000 0.484 415 L N 7.646 128.940 121.223 0.118 0.000 2.295 415 L HA 0.388 4.728 4.340 -0.000 0.000 0.285 415 L C 0.538 177.489 176.870 0.134 0.000 1.035 415 L CA -0.097 54.804 54.840 0.101 0.000 0.806 415 L CB 0.791 42.910 42.059 0.100 0.000 1.214 415 L HN 0.623 nan 8.230 nan 0.000 0.426 416 N N 2.155 120.913 118.700 0.097 0.000 2.740 416 N HA -0.132 4.608 4.740 -0.000 0.000 0.248 416 N C -2.464 173.169 175.510 0.206 0.000 1.062 416 N CA 0.535 53.663 53.050 0.129 0.000 0.704 416 N CB -0.774 37.809 38.487 0.159 0.000 0.968 416 N HN 0.389 nan 8.380 nan 0.000 0.547 417 P HA 0.137 nan 4.420 nan 0.000 0.271 417 P C -0.693 176.647 177.300 0.066 0.000 1.216 417 P CA 0.535 63.731 63.100 0.160 0.000 0.771 417 P CB 0.454 32.169 31.700 0.025 0.000 0.864 418 H N 0.226 119.319 119.070 0.039 0.000 2.489 418 H HA 0.476 5.031 4.556 -0.000 0.000 0.343 418 H C -0.444 174.845 175.328 -0.065 0.000 1.086 418 H CA -0.741 55.277 56.048 -0.049 0.000 1.198 418 H CB 1.541 31.265 29.762 -0.063 0.000 1.490 418 H HN 0.024 nan 8.280 nan 0.000 0.504 419 V N 4.437 124.303 119.914 -0.079 0.000 2.448 419 V HA 0.218 4.338 4.120 -0.000 0.000 0.295 419 V C -0.305 175.690 176.094 -0.165 0.000 1.025 419 V CA -0.809 61.451 62.300 -0.066 0.000 0.859 419 V CB 1.243 33.012 31.823 -0.089 0.000 0.988 419 V HN 0.808 nan 8.190 nan 0.000 0.431 420 H N 5.119 124.234 119.070 0.074 0.000 2.476 420 H HA 0.490 5.046 4.556 -0.000 0.000 0.328 420 H C -0.664 174.700 175.328 0.061 0.000 1.073 420 H CA -0.451 55.639 56.048 0.069 0.000 1.229 420 H CB 2.010 31.821 29.762 0.082 0.000 1.432 420 H HN 0.434 nan 8.280 nan 0.000 0.477 421 L N 3.610 124.928 121.223 0.159 0.000 2.265 421 L HA 0.200 4.540 4.340 -0.000 0.000 0.288 421 L C 0.235 177.198 176.870 0.155 0.000 1.058 421 L CA -0.652 54.269 54.840 0.135 0.000 0.809 421 L CB 1.075 43.191 42.059 0.095 0.000 1.179 421 L HN 0.326 nan 8.230 nan 0.000 0.429 422 V N 3.178 123.193 119.914 0.169 0.000 2.326 422 V HA 0.565 4.685 4.120 -0.000 0.000 0.254 422 V C 0.615 176.795 176.094 0.144 0.000 1.022 422 V CA -0.168 62.219 62.300 0.144 0.000 1.074 422 V CB -0.013 31.895 31.823 0.141 0.000 1.305 422 V HN 1.076 nan 8.190 nan 0.000 0.506 423 G N 2.018 110.894 108.800 0.127 0.000 2.756 423 G HA2 -0.154 3.805 3.960 -0.000 0.000 0.678 423 G HA3 -0.154 3.805 3.960 -0.000 0.000 0.678 423 G C 0.024 175.012 174.900 0.146 0.000 1.349 423 G CA -0.089 45.083 45.100 0.119 0.000 0.847 423 G HN 0.383 nan 8.290 nan 0.000 0.548 424 D N -0.126 120.341 120.400 0.111 0.000 2.144 424 D HA 0.013 4.653 4.640 -0.000 0.000 0.200 424 D C 1.550 177.914 176.300 0.108 0.000 0.978 424 D CA 1.618 55.678 54.000 0.100 0.000 0.833 424 D CB 0.046 40.873 40.800 0.044 0.000 0.961 424 D HN 0.412 nan 8.370 nan 0.000 0.470 425 D N -0.602 119.849 120.400 0.085 0.000 2.424 425 D HA 0.363 5.003 4.640 -0.000 0.000 0.220 425 D C -0.397 176.041 176.300 0.230 0.000 1.150 425 D CA 0.025 54.000 54.000 -0.042 0.000 0.831 425 D CB 0.618 41.344 40.800 -0.123 0.000 0.981 425 D HN 0.022 nan 8.370 nan 0.000 0.500 426 A N 0.196 123.284 122.820 0.446 0.000 2.455 426 A HA 0.846 5.166 4.320 -0.000 0.000 0.300 426 A C -1.023 176.822 177.584 0.435 0.000 1.040 426 A CA -0.539 51.810 52.037 0.520 0.000 0.697 426 A CB 1.746 20.954 19.000 0.348 0.000 1.265 426 A HN 0.062 nan 8.150 nan 0.000 0.407 427 A N 0.233 123.276 122.820 0.371 0.000 2.566 427 A HA 0.871 5.190 4.320 -0.000 0.000 0.292 427 A C -0.335 177.411 177.584 0.270 0.000 1.112 427 A CA -0.029 52.125 52.037 0.195 0.000 0.707 427 A CB 0.819 19.773 19.000 -0.077 0.000 1.302 427 A HN 2.546 nan 8.150 nan 0.000 0.409 428 C N 0.102 119.553 119.300 0.253 0.000 2.889 428 C HA 0.916 5.375 4.460 -0.000 0.000 0.307 428 C C -0.696 174.470 174.990 0.293 0.000 1.251 428 C CA -0.771 58.430 59.018 0.305 0.000 1.593 428 C CB 0.513 28.407 27.740 0.257 0.000 2.104 428 C HN 1.157 nan 8.230 nan 0.000 0.476 429 I N 2.098 122.870 120.570 0.336 0.000 2.619 429 I HA 0.721 4.891 4.170 -0.000 0.000 0.292 429 I C -0.453 175.877 176.117 0.356 0.000 1.100 429 I CA -0.395 61.097 61.300 0.320 0.000 1.043 429 I CB 1.912 40.105 38.000 0.322 0.000 1.239 429 I HN 1.216 nan 8.210 nan 0.000 0.420 430 A N 6.793 129.805 122.820 0.320 0.000 2.371 430 A HA 0.861 5.181 4.320 -0.000 0.000 0.311 430 A C -1.699 176.048 177.584 0.271 0.000 1.068 430 A CA -0.344 51.805 52.037 0.185 0.000 0.744 430 A CB 1.116 20.182 19.000 0.110 0.000 1.239 430 A HN 0.796 nan 8.150 nan 0.000 0.435 431 Y N 0.259 120.612 120.300 0.088 0.000 2.656 431 Y HA 0.699 5.249 4.550 -0.000 0.000 0.334 431 Y C -1.035 174.898 175.900 0.056 0.000 1.179 431 Y CA -1.725 56.422 58.100 0.078 0.000 1.050 431 Y CB 0.742 39.242 38.460 0.067 0.000 1.308 431 Y HN 0.391 nan 8.280 nan 0.000 0.456 432 I N 2.769 123.436 120.570 0.162 0.000 2.371 432 I HA 0.322 4.491 4.170 -0.000 0.000 0.290 432 I C 0.122 176.378 176.117 0.230 0.000 1.028 432 I CA -0.252 61.111 61.300 0.105 0.000 1.345 432 I CB 1.151 39.203 38.000 0.087 0.000 1.407 432 I HN 0.738 nan 8.210 nan 0.000 0.501 433 R N 7.203 127.808 120.500 0.175 0.000 2.233 433 R HA 0.472 4.812 4.340 -0.000 0.000 0.334 433 R C -1.157 175.217 176.300 0.123 0.000 1.037 433 R CA -0.516 55.716 56.100 0.220 0.000 0.920 433 R CB 0.514 30.946 30.300 0.221 0.000 1.137 433 R HN 0.587 nan 8.270 nan 0.000 0.492 434 L N 3.888 125.176 121.223 0.109 0.000 2.326 434 L HA 0.323 4.662 4.340 -0.000 0.000 0.278 434 L C -0.179 176.746 176.870 0.092 0.000 1.092 434 L CA -0.202 54.695 54.840 0.094 0.000 0.810 434 L CB 1.847 43.959 42.059 0.088 0.000 1.153 434 L HN 0.671 nan 8.230 nan 0.000 0.439 435 T N 2.912 117.538 114.554 0.121 0.000 2.809 435 T HA 0.333 4.683 4.350 -0.000 0.000 0.284 435 T C -0.448 174.389 174.700 0.230 0.000 0.992 435 T CA -0.629 61.561 62.100 0.150 0.000 0.957 435 T CB 1.444 70.393 68.868 0.135 0.000 0.942 435 T HN 0.471 nan 8.240 nan 0.000 0.439 436 Q N 2.530 122.445 119.800 0.193 0.000 2.241 436 Q HA 0.637 4.976 4.340 -0.000 0.000 0.254 436 Q C -0.995 175.121 176.000 0.192 0.000 0.917 436 Q CA -0.807 55.074 55.803 0.130 0.000 0.919 436 Q CB 1.416 30.218 28.738 0.107 0.000 1.237 436 Q HN 0.823 nan 8.270 nan 0.000 0.434 437 Y N -1.221 119.102 120.300 0.039 0.000 2.725 437 Y HA 0.597 5.146 4.550 -0.000 0.000 0.333 437 Y C -1.519 174.393 175.900 0.021 0.000 1.242 437 Y CA -1.586 56.531 58.100 0.028 0.000 1.059 437 Y CB 1.109 39.581 38.460 0.020 0.000 1.306 437 Y HN 0.299 nan 8.280 nan 0.000 0.454 438 M N 3.124 122.819 119.600 0.158 0.000 2.238 438 M HA 0.263 4.742 4.480 -0.000 0.000 0.350 438 M C -1.025 175.387 176.300 0.187 0.000 1.138 438 M CA -0.595 54.740 55.300 0.057 0.000 1.040 438 M CB 1.084 33.719 32.600 0.059 0.000 1.639 438 M HN 0.921 nan 8.290 nan 0.000 0.451 439 D N 1.333 121.782 120.400 0.081 0.000 2.432 439 D HA 0.393 5.033 4.640 -0.000 0.000 0.258 439 D C 1.225 177.585 176.300 0.100 0.000 1.146 439 D CA -0.434 53.664 54.000 0.164 0.000 1.015 439 D CB 0.351 41.216 40.800 0.109 0.000 1.107 439 D HN 0.652 nan 8.370 nan 0.000 0.529 440 G N -0.586 108.271 108.800 0.095 0.000 2.469 440 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.219 440 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.219 440 G C 1.590 176.513 174.900 0.040 0.000 1.150 440 G CA 1.467 46.602 45.100 0.058 0.000 0.763 440 G HN 0.771 nan 8.290 nan 0.000 0.561 441 S N -0.006 115.715 115.700 0.035 0.000 2.653 441 S HA 0.377 4.847 4.470 -0.000 0.000 0.233 441 S C 1.899 176.507 174.600 0.013 0.000 0.970 441 S CA 1.123 59.336 58.200 0.020 0.000 0.947 441 S CB -0.454 62.755 63.200 0.016 0.000 0.771 441 S HN 1.709 nan 8.310 nan 0.000 0.538 442 G N -0.615 108.196 108.800 0.017 0.000 2.175 442 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.244 442 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.244 442 G C 0.142 175.040 174.900 -0.003 0.000 0.982 442 G CA 0.383 45.489 45.100 0.010 0.000 0.641 442 G HN 0.478 nan 8.290 nan 0.000 0.527 443 M N 1.421 121.012 119.600 -0.014 0.000 2.598 443 M HA 0.462 4.942 4.480 -0.000 0.000 0.317 443 M C -2.313 173.936 176.300 -0.084 0.000 1.201 443 M CA -2.172 53.104 55.300 -0.039 0.000 0.971 443 M CB 2.141 34.719 32.600 -0.037 0.000 1.657 443 M HN -0.069 nan 8.290 nan 0.000 0.470 444 P HA 0.270 nan 4.420 nan 0.000 0.281 444 P C -1.462 175.696 177.300 -0.237 0.000 1.252 444 P CA -0.247 62.754 63.100 -0.164 0.000 0.778 444 P CB 0.855 32.492 31.700 -0.106 0.000 0.895 445 K N 1.694 121.819 120.400 -0.459 0.000 2.443 445 K HA 0.605 4.924 4.320 -0.000 0.000 0.251 445 K C -0.364 175.936 176.600 -0.501 0.000 0.972 445 K CA -0.546 55.457 56.287 -0.474 0.000 0.833 445 K CB 2.013 34.198 32.500 -0.525 0.000 1.317 445 K HN 0.295 nan 8.250 nan 0.000 0.441 446 T N 1.838 116.278 114.554 -0.189 0.000 2.856 446 T HA 0.685 5.035 4.350 -0.000 0.000 0.283 446 T C 0.169 174.939 174.700 0.117 0.000 1.008 446 T CA -0.779 61.315 62.100 -0.011 0.000 0.997 446 T CB 1.021 69.897 68.868 0.014 0.000 0.992 446 T HN 0.599 nan 8.240 nan 0.000 0.454 447 M N 1.489 121.218 119.600 0.214 0.000 2.719 447 M HA 0.767 5.246 4.480 -0.000 0.000 0.291 447 M C -1.372 174.999 176.300 0.119 0.000 1.264 447 M CA -1.121 54.286 55.300 0.179 0.000 0.811 447 M CB 2.213 34.950 32.600 0.229 0.000 1.756 447 M HN 0.614 nan 8.290 nan 0.000 0.464 448 Q N 0.301 120.152 119.800 0.084 0.000 2.456 448 Q HA 0.845 5.185 4.340 -0.000 0.000 0.284 448 Q C -1.821 174.206 176.000 0.045 0.000 1.061 448 Q CA -0.864 54.978 55.803 0.065 0.000 0.799 448 Q CB 2.543 31.314 28.738 0.055 0.000 1.445 448 Q HN 0.811 nan 8.270 nan 0.000 0.411 449 S N 0.348 116.069 115.700 0.036 0.000 2.546 449 S HA 0.321 4.791 4.470 -0.000 0.000 0.274 449 S C -1.412 173.176 174.600 -0.020 0.000 1.121 449 S CA -0.865 57.344 58.200 0.015 0.000 0.887 449 S CB 1.743 64.956 63.200 0.021 0.000 1.094 449 S HN 0.610 nan 8.310 nan 0.000 0.474 450 E N 1.345 121.519 120.200 -0.042 0.000 2.313 450 E HA 0.419 4.769 4.350 -0.000 0.000 0.276 450 E C -0.503 176.006 176.600 -0.152 0.000 1.031 450 E CA -0.311 56.028 56.400 -0.101 0.000 0.857 450 E CB 1.045 30.691 29.700 -0.091 0.000 1.040 450 E HN 0.500 nan 8.360 nan 0.000 0.408 451 E N 1.528 121.533 120.200 -0.325 0.000 2.290 451 E HA 0.250 4.600 4.350 -0.000 0.000 0.274 451 E C -1.594 174.757 176.600 -0.416 0.000 0.889 451 E CA -0.458 55.715 56.400 -0.379 0.000 0.760 451 E CB 1.783 31.135 29.700 -0.581 0.000 1.206 451 E HN 0.310 nan 8.360 nan 0.000 0.419 452 T N 3.809 118.305 114.554 -0.097 0.000 2.829 452 T HA 0.562 4.911 4.350 -0.000 0.000 0.280 452 T C -0.675 174.119 174.700 0.157 0.000 0.999 452 T CA -0.684 61.441 62.100 0.042 0.000 0.983 452 T CB 0.999 69.925 68.868 0.098 0.000 0.968 452 T HN 0.313 nan 8.240 nan 0.000 0.446 453 R N 1.702 122.329 120.500 0.211 0.000 2.628 453 R HA 0.664 5.004 4.340 -0.000 0.000 0.288 453 R C -1.403 174.961 176.300 0.106 0.000 0.980 453 R CA -0.796 55.381 56.100 0.128 0.000 0.891 453 R CB 2.302 32.681 30.300 0.132 0.000 1.188 453 R HN 0.352 nan 8.270 nan 0.000 0.450 454 V N 2.732 122.643 119.914 -0.004 0.000 2.435 454 V HA 0.432 4.551 4.120 -0.000 0.000 0.290 454 V C -0.891 175.156 176.094 -0.078 0.000 1.030 454 V CA -0.681 61.667 62.300 0.080 0.000 0.881 454 V CB 1.299 33.215 31.823 0.154 0.000 0.983 454 V HN 0.654 nan 8.190 nan 0.000 0.445 455 W N 2.883 124.296 121.300 0.189 0.000 2.666 455 W HA 0.664 5.324 4.660 -0.000 0.000 0.334 455 W C -0.328 176.480 176.519 0.483 0.000 1.051 455 W CA -0.438 57.064 57.345 0.261 0.000 1.224 455 W CB 1.462 30.957 29.460 0.058 0.000 1.405 455 W HN 0.635 nan 8.180 nan 0.000 0.513 456 H N 2.019 121.486 119.070 0.663 0.000 2.667 456 H HA 0.449 5.005 4.556 -0.000 0.000 0.353 456 H C -0.904 174.606 175.328 0.303 0.000 1.072 456 H CA -1.038 55.278 56.048 0.447 0.000 1.214 456 H CB 1.312 31.205 29.762 0.218 0.000 1.600 456 H HN 0.374 nan 8.280 nan 0.000 0.527 457 R N 3.567 123.688 120.500 -0.631 0.000 2.221 457 R HA 0.367 4.707 4.340 -0.000 0.000 0.327 457 R C -0.684 175.151 176.300 -0.776 0.000 1.033 457 R CA -0.499 55.066 56.100 -0.892 0.000 0.887 457 R CB 0.482 29.912 30.300 -1.450 0.000 1.057 457 R HN 0.506 nan 8.270 nan 0.000 0.455 458 R N 3.458 123.699 120.500 -0.432 0.000 2.562 458 R HA 0.096 4.436 4.340 -0.000 0.000 0.298 458 R C -0.720 175.469 176.300 -0.184 0.000 0.961 458 R CA -0.348 55.603 56.100 -0.248 0.000 0.881 458 R CB 0.742 31.002 30.300 -0.067 0.000 1.159 458 R HN 0.951 nan 8.270 nan 0.000 0.450 459 D N 2.513 122.825 120.400 -0.147 0.000 2.713 459 D HA -0.257 4.383 4.640 -0.000 0.000 0.231 459 D C 0.914 177.131 176.300 -0.139 0.000 1.173 459 D CA 1.788 55.719 54.000 -0.116 0.000 0.628 459 D CB -1.096 39.662 40.800 -0.071 0.000 1.033 459 D HN 1.262 nan 8.370 nan 0.000 0.419 460 G N -1.296 107.378 108.800 -0.210 0.000 2.267 460 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.257 460 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.257 460 G C 0.470 175.217 174.900 -0.255 0.000 0.998 460 G CA 1.074 46.038 45.100 -0.226 0.000 0.620 460 G HN 0.982 nan 8.290 nan 0.000 0.529 461 K N -0.071 120.205 120.400 -0.206 0.000 2.263 461 K HA 0.568 4.888 4.320 -0.000 0.000 0.272 461 K C -0.066 176.477 176.600 -0.095 0.000 1.033 461 K CA -0.520 55.700 56.287 -0.112 0.000 0.884 461 K CB 0.255 32.737 32.500 -0.028 0.000 1.107 461 K HN 0.475 nan 8.250 nan 0.000 0.460 462 W N 1.733 123.034 121.300 0.001 0.000 2.223 462 W HA 0.195 4.855 4.660 -0.000 0.000 0.334 462 W C 0.893 177.588 176.519 0.294 0.000 1.334 462 W CA 0.277 57.676 57.345 0.091 0.000 1.246 462 W CB 0.747 30.172 29.460 -0.058 0.000 1.184 462 W HN 0.602 nan 8.180 nan 0.000 0.563 463 Q N 1.903 122.129 119.800 0.710 0.000 2.372 463 Q HA 0.164 4.504 4.340 -0.000 0.000 0.273 463 Q C -0.879 175.278 176.000 0.262 0.000 1.078 463 Q CA -1.064 55.020 55.803 0.469 0.000 0.806 463 Q CB 2.440 31.311 28.738 0.222 0.000 1.332 463 Q HN 0.499 nan 8.270 nan 0.000 0.435 464 N N 1.130 119.661 118.700 -0.282 0.000 2.411 464 N HA 0.120 4.860 4.740 -0.000 0.000 0.259 464 N C 0.702 176.053 175.510 -0.264 0.000 1.103 464 N CA -0.143 52.473 53.050 -0.723 0.000 0.954 464 N CB 0.908 38.840 38.487 -0.924 0.000 1.085 464 N HN 0.455 nan 8.380 nan 0.000 0.485 465 V N 0.859 120.686 119.914 -0.145 0.000 3.431 465 V HA 0.286 4.406 4.120 -0.000 0.000 0.253 465 V C 0.085 176.201 176.094 0.037 0.000 1.184 465 V CA 0.544 62.833 62.300 -0.018 0.000 1.104 465 V CB -0.578 31.264 31.823 0.030 0.000 0.799 465 V HN 0.759 nan 8.190 nan 0.000 0.462 466 H N 0.130 119.142 119.070 -0.096 0.000 3.094 466 H HA 0.596 5.151 4.556 -0.000 0.000 0.346 466 H C -1.523 173.831 175.328 0.043 0.000 1.238 466 H CA -0.965 55.039 56.048 -0.072 0.000 1.209 466 H CB 2.043 31.758 29.762 -0.079 0.000 1.911 466 H HN 0.320 nan 8.280 nan 0.000 0.540 467 F N 1.713 121.157 119.950 -0.842 0.000 2.645 467 F HA 0.534 5.061 4.527 -0.000 0.000 0.310 467 F C -1.875 173.651 175.800 -0.457 0.000 1.102 467 F CA -0.807 56.896 58.000 -0.494 0.000 0.952 467 F CB 1.685 40.565 39.000 -0.200 0.000 1.326 467 F HN 0.696 nan 8.300 nan 0.000 0.456 468 H N 1.997 121.082 119.070 0.025 0.000 3.013 468 H HA 0.469 5.025 4.556 -0.000 0.000 0.326 468 H C -1.387 174.047 175.328 0.176 0.000 0.973 468 H CA -0.823 55.281 56.048 0.094 0.000 1.369 468 H CB 1.087 30.961 29.762 0.186 0.000 1.598 468 H HN 0.905 nan 8.280 nan 0.000 0.518 469 R N 3.461 124.241 120.500 0.466 0.000 2.589 469 R HA 0.475 4.815 4.340 -0.000 0.000 0.293 469 R C -1.293 175.162 176.300 0.258 0.000 0.963 469 R CA -0.557 55.718 56.100 0.290 0.000 0.905 469 R CB 1.355 31.812 30.300 0.261 0.000 1.144 469 R HN 0.665 nan 8.270 nan 0.000 0.459 470 S N 1.631 117.408 115.700 0.129 0.000 2.549 470 S HA 0.593 5.063 4.470 -0.000 0.000 0.280 470 S C -0.035 174.587 174.600 0.037 0.000 1.109 470 S CA -0.838 57.412 58.200 0.084 0.000 0.905 470 S CB 1.876 65.109 63.200 0.055 0.000 1.081 470 S HN 0.747 nan 8.310 nan 0.000 0.477 471 G N 0.000 108.819 108.800 0.031 0.000 5.446 471 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 471 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 471 G CA 0.000 45.114 45.100 0.024 0.000 0.502 471 G HN 0.000 nan 8.290 nan 0.000 0.925