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_D DATA FIRST_RESID 342 DATA SEQUENCE DVKARKQEII KVTEQLIEAI NNGDFEAYTK ICDPGLTAFE PEALGNLVEG DATA SEQUENCE MDFHRFYFEN AXXXXXKPIH TIILNPHVHL VGDDAACIAY IRLTQYMDGS DATA SEQUENCE GMPKTMQSEE TRVWHRRDGK WQNVHFHRSG 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 342 D HA 0.000 nan 4.640 nan 0.000 0.175 342 D C 0.000 176.299 176.300 -0.002 0.000 2.045 342 D CA 0.000 54.001 54.000 0.002 0.000 0.868 342 D CB 0.000 40.806 40.800 0.010 0.000 0.688 343 V N 2.247 122.159 119.914 -0.002 0.000 2.282 343 V HA -0.212 3.908 4.120 0.001 0.000 0.249 343 V C 3.052 179.130 176.094 -0.027 0.000 1.057 343 V CA 3.501 65.797 62.300 -0.007 0.000 1.032 343 V CB -1.374 30.446 31.823 -0.006 0.000 0.645 343 V HN 0.531 nan 8.190 nan 0.000 0.447 344 K N 0.279 120.661 120.400 -0.031 0.000 2.032 344 K HA -0.151 4.170 4.320 0.001 0.000 0.209 344 K C 2.280 178.850 176.600 -0.050 0.000 1.048 344 K CA 2.212 58.471 56.287 -0.045 0.000 0.927 344 K CB -1.331 31.146 32.500 -0.040 0.000 0.712 344 K HN 0.646 nan 8.250 nan 0.000 0.441 345 A N 0.826 123.624 122.820 -0.036 0.000 1.898 345 A HA -0.104 4.217 4.320 0.001 0.000 0.216 345 A C 2.437 179.997 177.584 -0.039 0.000 1.181 345 A CA 1.519 53.535 52.037 -0.035 0.000 0.620 345 A CB -0.304 18.684 19.000 -0.019 0.000 0.819 345 A HN 0.538 nan 8.150 nan 0.000 0.442 346 R N -0.175 120.310 120.500 -0.024 0.000 2.081 346 R HA -0.113 4.227 4.340 0.001 0.000 0.235 346 R C 2.168 178.412 176.300 -0.092 0.000 1.131 346 R CA 1.645 57.735 56.100 -0.017 0.000 0.960 346 R CB -0.259 30.053 30.300 0.022 0.000 0.856 346 R HN 0.519 nan 8.270 nan 0.000 0.436 347 K N 0.139 120.479 120.400 -0.100 0.000 2.057 347 K HA -0.150 4.170 4.320 0.001 0.000 0.207 347 K C 2.164 178.655 176.600 -0.181 0.000 1.049 347 K CA 0.967 57.166 56.287 -0.146 0.000 0.931 347 K CB -0.039 32.390 32.500 -0.117 0.000 0.714 347 K HN 0.075 nan 8.250 nan 0.000 0.440 348 Q N 0.994 120.709 119.800 -0.141 0.000 2.152 348 Q HA -0.217 4.124 4.340 0.001 0.000 0.206 348 Q C 1.891 177.776 176.000 -0.191 0.000 0.985 348 Q CA 1.435 57.150 55.803 -0.146 0.000 0.863 348 Q CB -0.136 28.541 28.738 -0.102 0.000 0.904 348 Q HN 0.418 nan 8.270 nan 0.000 0.422 349 E N -0.388 119.697 120.200 -0.191 0.000 2.118 349 E HA -0.171 4.179 4.350 0.001 0.000 0.195 349 E C 1.745 178.065 176.600 -0.467 0.000 0.992 349 E CA 0.773 57.036 56.400 -0.227 0.000 0.804 349 E CB 0.131 29.767 29.700 -0.107 0.000 0.741 349 E HN 0.205 nan 8.360 nan 0.000 0.458 350 I N 0.758 120.976 120.570 -0.587 0.000 2.286 350 I HA -0.197 3.973 4.170 0.001 0.000 0.245 350 I C 2.319 178.076 176.117 -0.599 0.000 1.104 350 I CA 0.983 61.781 61.300 -0.836 0.000 1.397 350 I CB -0.857 36.714 38.000 -0.715 0.000 1.072 350 I HN 0.230 nan 8.210 nan 0.000 0.417 351 I N 0.785 121.128 120.570 -0.379 0.000 2.226 351 I HA -0.342 3.828 4.170 0.001 0.000 0.245 351 I C 2.832 178.782 176.117 -0.278 0.000 1.100 351 I CA 1.455 62.581 61.300 -0.291 0.000 1.374 351 I CB -0.426 37.445 38.000 -0.214 0.000 1.057 351 I HN 0.143 nan 8.210 nan 0.000 0.413 352 K N 0.473 120.716 120.400 -0.263 0.000 2.057 352 K HA -0.131 4.190 4.320 0.001 0.000 0.207 352 K C 2.007 178.471 176.600 -0.227 0.000 1.049 352 K CA 1.582 57.748 56.287 -0.201 0.000 0.931 352 K CB -0.853 31.553 32.500 -0.156 0.000 0.714 352 K HN 0.303 nan 8.250 nan 0.000 0.440 353 V N 1.029 120.721 119.914 -0.370 0.000 2.427 353 V HA -0.160 3.960 4.120 0.001 0.000 0.248 353 V C 2.333 178.268 176.094 -0.265 0.000 1.051 353 V CA 2.711 64.772 62.300 -0.397 0.000 1.048 353 V CB -0.742 30.645 31.823 -0.726 0.000 0.666 353 V HN 0.747 nan 8.190 nan 0.000 0.456 354 T N -0.187 114.194 114.554 -0.289 0.000 2.788 354 T HA -0.211 4.140 4.350 0.001 0.000 0.268 354 T C 1.670 176.352 174.700 -0.030 0.000 1.044 354 T CA 1.902 64.025 62.100 0.037 0.000 1.139 354 T CB -0.251 68.590 68.868 -0.045 0.000 0.867 354 T HN 0.629 nan 8.240 nan 0.000 0.454 355 E N 0.965 121.094 120.200 -0.118 0.000 2.110 355 E HA -0.156 4.194 4.350 0.001 0.000 0.193 355 E C 2.505 179.088 176.600 -0.028 0.000 0.988 355 E CA 0.960 57.305 56.400 -0.092 0.000 0.804 355 E CB -0.114 29.520 29.700 -0.111 0.000 0.745 355 E HN 0.587 nan 8.360 nan 0.000 0.458 356 Q N 0.205 119.997 119.800 -0.014 0.000 2.119 356 Q HA -0.154 4.187 4.340 0.001 0.000 0.201 356 Q C 2.259 178.312 176.000 0.088 0.000 0.972 356 Q CA 0.703 56.523 55.803 0.029 0.000 0.847 356 Q CB -0.073 28.678 28.738 0.022 0.000 0.903 356 Q HN 0.174 nan 8.270 nan 0.000 0.433 357 L N 0.977 122.282 121.223 0.136 0.000 1.994 357 L HA -0.187 4.154 4.340 0.001 0.000 0.208 357 L C 2.006 178.981 176.870 0.176 0.000 1.071 357 L CA 1.669 56.627 54.840 0.196 0.000 0.745 357 L CB -0.504 41.712 42.059 0.262 0.000 0.892 357 L HN 0.219 nan 8.230 nan 0.000 0.431 358 I N -0.494 120.140 120.570 0.107 0.000 2.286 358 I HA -0.280 3.891 4.170 0.001 0.000 0.248 358 I C 2.483 178.633 176.117 0.055 0.000 1.115 358 I CA 1.454 62.792 61.300 0.064 0.000 1.392 358 I CB -0.873 37.135 38.000 0.012 0.000 1.065 358 I HN 0.515 nan 8.210 nan 0.000 0.418 359 E N 1.042 121.274 120.200 0.053 0.000 2.106 359 E HA -0.180 4.170 4.350 0.001 0.000 0.192 359 E C 2.330 178.984 176.600 0.091 0.000 0.984 359 E CA 1.173 57.603 56.400 0.050 0.000 0.806 359 E CB 0.120 29.842 29.700 0.037 0.000 0.750 359 E HN 0.455 nan 8.360 nan 0.000 0.458 360 A N 1.094 123.998 122.820 0.141 0.000 1.877 360 A HA -0.190 4.131 4.320 0.001 0.000 0.216 360 A C 2.116 179.856 177.584 0.260 0.000 1.186 360 A CA 1.311 53.474 52.037 0.211 0.000 0.620 360 A CB -0.659 18.501 19.000 0.266 0.000 0.822 360 A HN 0.271 nan 8.150 nan 0.000 0.443 361 I N 0.143 120.847 120.570 0.223 0.000 2.091 361 I HA -0.321 3.849 4.170 0.001 0.000 0.239 361 I C 2.057 178.145 176.117 -0.049 0.000 1.061 361 I CA 1.628 62.961 61.300 0.054 0.000 1.317 361 I CB -0.545 37.439 38.000 -0.027 0.000 1.031 361 I HN 0.300 nan 8.210 nan 0.000 0.401 362 N N 0.943 119.637 118.700 -0.009 0.000 2.289 362 N HA -0.141 4.599 4.740 0.001 0.000 0.184 362 N C 1.345 176.857 175.510 0.002 0.000 1.016 362 N CA 1.021 54.058 53.050 -0.022 0.000 0.872 362 N CB -0.547 37.938 38.487 -0.003 0.000 0.973 362 N HN 0.365 nan 8.380 nan 0.000 0.433 363 N N 0.029 118.757 118.700 0.047 0.000 2.467 363 N HA 0.055 4.796 4.740 0.001 0.000 0.184 363 N C 0.782 176.347 175.510 0.092 0.000 1.106 363 N CA 0.636 53.727 53.050 0.068 0.000 0.892 363 N CB -0.048 38.492 38.487 0.089 0.000 0.969 363 N HN 0.259 nan 8.380 nan 0.000 0.454 364 G N 1.113 109.969 108.800 0.094 0.000 2.249 364 G HA2 -0.262 3.699 3.960 0.001 0.000 0.273 364 G HA3 -0.262 3.699 3.960 0.001 0.000 0.273 364 G C -0.474 174.681 174.900 0.424 0.000 1.036 364 G CA 0.253 45.453 45.100 0.167 0.000 0.824 364 G HN 0.360 nan 8.290 nan 0.000 0.504 365 D N -0.627 120.031 120.400 0.431 0.000 2.479 365 D HA 0.401 5.041 4.640 0.001 0.000 0.218 365 D C 1.093 177.566 176.300 0.287 0.000 1.131 365 D CA -1.026 53.163 54.000 0.316 0.000 0.916 365 D CB -0.161 40.758 40.800 0.198 0.000 1.022 365 D HN 0.027 nan 8.370 nan 0.000 0.515 366 F N 3.063 123.003 119.950 -0.016 0.000 2.186 366 F HA -0.123 4.404 4.527 0.000 0.000 0.299 366 F C 1.840 177.555 175.800 -0.141 0.000 1.090 366 F CA 1.187 58.925 58.000 -0.436 0.000 1.307 366 F CB 0.367 39.104 39.000 -0.438 0.000 1.019 366 F HN 0.299 nan 8.300 nan 0.000 0.489 367 E N 0.587 120.760 120.200 -0.045 0.000 2.058 367 E HA -0.206 4.145 4.350 0.001 0.000 0.194 367 E C 2.467 179.002 176.600 -0.108 0.000 0.997 367 E CA 1.296 57.637 56.400 -0.098 0.000 0.801 367 E CB -1.150 28.553 29.700 0.006 0.000 0.746 367 E HN 0.434 nan 8.360 nan 0.000 0.450 368 A N 0.695 123.504 122.820 -0.019 0.000 1.883 368 A HA -0.240 4.081 4.320 0.001 0.000 0.217 368 A C 2.222 179.802 177.584 -0.007 0.000 1.186 368 A CA 1.721 53.766 52.037 0.013 0.000 0.624 368 A CB -1.038 18.008 19.000 0.076 0.000 0.822 368 A HN 0.351 nan 8.150 nan 0.000 0.444 369 Y N 1.100 121.302 120.300 -0.162 0.000 2.165 369 Y HA -0.208 4.342 4.550 0.001 0.000 0.286 369 Y C 2.701 178.417 175.900 -0.306 0.000 1.155 369 Y CA 2.288 60.267 58.100 -0.202 0.000 1.164 369 Y CB -0.695 37.593 38.460 -0.288 0.000 0.978 369 Y HN 0.311 nan 8.280 nan 0.000 0.513 370 T N 0.282 114.567 114.554 -0.448 0.000 2.777 370 T HA -0.160 4.190 4.350 0.001 0.000 0.266 370 T C 1.841 176.381 174.700 -0.267 0.000 1.040 370 T CA 1.632 63.457 62.100 -0.458 0.000 1.141 370 T CB -0.147 68.408 68.868 -0.522 0.000 0.868 370 T HN 0.291 nan 8.240 nan 0.000 0.444 371 K N 0.448 120.740 120.400 -0.180 0.000 2.147 371 K HA 0.045 4.366 4.320 0.001 0.000 0.205 371 K C 1.943 178.501 176.600 -0.069 0.000 1.049 371 K CA 1.039 57.269 56.287 -0.094 0.000 0.936 371 K CB -0.163 32.307 32.500 -0.050 0.000 0.722 371 K HN 0.387 nan 8.250 nan 0.000 0.446 372 I N 0.221 120.734 120.570 -0.096 0.000 3.226 372 I HA -0.086 4.085 4.170 0.001 0.000 0.277 372 I C 0.552 176.612 176.117 -0.094 0.000 1.243 372 I CA -0.115 61.176 61.300 -0.014 0.000 1.459 372 I CB 0.264 38.288 38.000 0.040 0.000 1.093 372 I HN 0.045 nan 8.210 nan 0.000 0.453 373 C N 1.380 120.522 119.300 -0.265 0.000 2.358 373 C HA 0.229 4.690 4.460 0.001 0.000 0.342 373 C C 0.612 175.517 174.990 -0.142 0.000 1.234 373 C CA -1.062 57.783 59.018 -0.288 0.000 1.969 373 C CB 0.964 28.407 27.740 -0.496 0.000 2.346 373 C HN 0.321 nan 8.230 nan 0.000 0.525 374 D N 2.840 123.194 120.400 -0.077 0.000 2.455 374 D HA 0.024 4.665 4.640 0.001 0.000 0.241 374 D C -1.410 174.873 176.300 -0.028 0.000 1.138 374 D CA -0.677 53.310 54.000 -0.021 0.000 0.877 374 D CB 1.192 41.999 40.800 0.013 0.000 1.187 374 D HN 0.284 nan 8.370 nan 0.000 0.451 375 P HA -0.009 nan 4.420 nan 0.000 0.223 375 P C 0.783 178.099 177.300 0.026 0.000 1.144 375 P CA 0.747 63.850 63.100 0.006 0.000 0.783 375 P CB 0.212 31.918 31.700 0.010 0.000 0.771 376 G N -0.781 108.029 108.800 0.015 0.000 3.609 376 G HA2 0.206 4.167 3.960 0.001 0.000 0.280 376 G HA3 0.206 4.167 3.960 0.001 0.000 0.280 376 G C -0.036 174.870 174.900 0.011 0.000 1.155 376 G CA -0.262 44.846 45.100 0.014 0.000 0.876 376 G HN 0.173 nan 8.290 nan 0.000 0.535 377 L N 2.806 124.042 121.223 0.022 0.000 2.559 377 L HA 0.355 4.696 4.340 0.001 0.000 0.282 377 L C 0.680 177.561 176.870 0.018 0.000 1.232 377 L CA 0.401 55.254 54.840 0.020 0.000 0.885 377 L CB 0.444 42.523 42.059 0.034 0.000 1.131 377 L HN 0.144 nan 8.230 nan 0.000 0.498 378 T N 2.832 117.375 114.554 -0.018 0.000 2.885 378 T HA 0.913 5.264 4.350 0.001 0.000 0.285 378 T C -0.500 174.015 174.700 -0.309 0.000 1.019 378 T CA -0.300 61.744 62.100 -0.093 0.000 1.010 378 T CB 1.705 70.541 68.868 -0.055 0.000 1.022 378 T HN 1.029 nan 8.240 nan 0.000 0.466 379 A N 1.762 124.276 122.820 -0.510 0.000 2.486 379 A HA 0.749 5.069 4.320 0.001 0.000 0.300 379 A C -1.586 175.553 177.584 -0.742 0.000 1.048 379 A CA -0.824 50.646 52.037 -0.944 0.000 0.696 379 A CB 1.174 19.531 19.000 -1.071 0.000 1.278 379 A HN 0.681 nan 8.150 nan 0.000 0.405 380 F N 1.407 120.963 119.950 -0.657 0.000 2.427 380 F HA 0.587 5.115 4.527 0.001 0.000 0.346 380 F C 0.551 176.144 175.800 -0.345 0.000 1.120 380 F CA -0.302 57.394 58.000 -0.507 0.000 1.033 380 F CB 1.831 40.358 39.000 -0.790 0.000 1.126 380 F HN 0.738 nan 8.300 nan 0.000 0.462 381 E N 3.444 123.654 120.200 0.017 0.000 2.390 381 E HA 0.395 4.746 4.350 0.001 0.000 0.280 381 E C -2.820 173.819 176.600 0.065 0.000 0.992 381 E CA -2.101 54.358 56.400 0.098 0.000 0.790 381 E CB 1.834 31.659 29.700 0.209 0.000 1.248 381 E HN 0.098 nan 8.360 nan 0.000 0.447 382 P HA -0.196 nan 4.420 nan 0.000 0.216 382 P C 0.488 177.830 177.300 0.068 0.000 1.150 382 P CA 1.400 64.531 63.100 0.052 0.000 0.843 382 P CB 0.188 31.917 31.700 0.047 0.000 0.787 383 E N -0.559 119.701 120.200 0.100 0.000 2.208 383 E HA -0.023 4.327 4.350 0.001 0.000 0.193 383 E C 1.890 178.656 176.600 0.277 0.000 0.988 383 E CA 1.048 57.557 56.400 0.181 0.000 0.828 383 E CB -0.904 28.875 29.700 0.131 0.000 0.763 383 E HN 0.179 nan 8.360 nan 0.000 0.478 384 A N 0.518 123.402 122.820 0.106 0.000 2.259 384 A HA 0.105 4.426 4.320 0.001 0.000 0.208 384 A C 0.683 178.250 177.584 -0.028 0.000 1.201 384 A CA 0.014 51.986 52.037 -0.108 0.000 0.824 384 A CB -0.529 18.207 19.000 -0.441 0.000 0.838 384 A HN 0.298 nan 8.150 nan 0.000 0.485 385 L N -2.603 118.636 121.223 0.027 0.000 3.717 385 L HA -0.336 4.004 4.340 0.001 0.000 0.414 385 L C 1.300 178.167 176.870 -0.005 0.000 1.228 385 L CA 0.406 55.257 54.840 0.019 0.000 0.918 385 L CB -2.072 40.007 42.059 0.033 0.000 1.865 385 L HN 0.919 nan 8.230 nan 0.000 0.922 386 G N -1.804 106.985 108.800 -0.018 0.000 2.217 386 G HA2 -0.247 3.714 3.960 0.001 0.000 0.246 386 G HA3 -0.247 3.714 3.960 0.001 0.000 0.246 386 G C 0.232 175.144 174.900 0.020 0.000 0.990 386 G CA 0.270 45.350 45.100 -0.033 0.000 0.627 386 G HN 0.456 nan 8.290 nan 0.000 0.522 387 N N 0.220 118.934 118.700 0.023 0.000 2.509 387 N HA 0.491 5.231 4.740 0.001 0.000 0.287 387 N C -0.498 175.030 175.510 0.030 0.000 1.121 387 N CA -0.500 52.565 53.050 0.025 0.000 0.977 387 N CB 2.100 40.552 38.487 -0.058 0.000 1.167 387 N HN 0.219 nan 8.380 nan 0.000 0.476 388 L N 2.793 123.996 121.223 -0.033 0.000 2.315 388 L HA 0.192 4.533 4.340 0.001 0.000 0.283 388 L C -0.194 176.484 176.870 -0.320 0.000 1.089 388 L CA -0.440 54.175 54.840 -0.377 0.000 0.833 388 L CB 0.363 42.102 42.059 -0.533 0.000 1.170 388 L HN 0.307 nan 8.230 nan 0.000 0.442 389 V N 2.139 121.820 119.914 -0.388 0.000 2.716 389 V HA 0.667 4.788 4.120 0.001 0.000 0.304 389 V C -0.258 175.709 176.094 -0.212 0.000 1.053 389 V CA -0.761 61.334 62.300 -0.341 0.000 0.984 389 V CB 1.565 33.029 31.823 -0.599 0.000 1.021 389 V HN 0.872 nan 8.190 nan 0.000 0.467 390 E N 1.146 121.283 120.200 -0.104 0.000 2.272 390 E HA 0.608 4.959 4.350 0.001 0.000 0.269 390 E C 0.094 176.728 176.600 0.057 0.000 0.877 390 E CA 0.241 56.622 56.400 -0.031 0.000 0.755 390 E CB 1.748 31.421 29.700 -0.045 0.000 1.192 390 E HN 1.688 nan 8.360 nan 0.000 0.422 391 G N 2.838 111.701 108.800 0.105 0.000 2.693 391 G HA2 -0.237 3.723 3.960 0.001 0.000 0.226 391 G HA3 -0.237 3.723 3.960 0.001 0.000 0.226 391 G C 0.406 175.496 174.900 0.316 0.000 1.354 391 G CA 0.015 45.213 45.100 0.163 0.000 0.873 391 G HN 0.473 nan 8.290 nan 0.000 0.562 392 M N -0.287 119.511 119.600 0.330 0.000 2.492 392 M HA 0.128 4.608 4.480 0.001 0.000 0.255 392 M C 1.847 178.436 176.300 0.481 0.000 1.139 392 M CA 1.164 56.776 55.300 0.520 0.000 1.096 392 M CB -1.035 31.822 32.600 0.430 0.000 1.360 392 M HN 0.642 nan 8.290 nan 0.000 0.480 393 D N 0.881 121.460 120.400 0.299 0.000 2.154 393 D HA -0.243 4.398 4.640 0.001 0.000 0.190 393 D C 1.740 178.153 176.300 0.187 0.000 1.003 393 D CA 1.504 55.626 54.000 0.203 0.000 0.849 393 D CB -0.189 40.698 40.800 0.145 0.000 0.942 393 D HN 0.317 nan 8.370 nan 0.000 0.446 394 F N 0.382 120.345 119.950 0.021 0.000 2.134 394 F HA -0.170 4.358 4.527 0.001 0.000 0.299 394 F C 2.397 178.231 175.800 0.056 0.000 1.097 394 F CA 1.626 59.586 58.000 -0.066 0.000 1.264 394 F CB -0.170 38.687 39.000 -0.240 0.000 1.001 394 F HN 0.168 nan 8.300 nan 0.000 0.479 395 H N -0.436 118.910 119.070 0.461 0.000 2.470 395 H HA -0.012 4.544 4.556 0.001 0.000 0.289 395 H C 2.341 177.877 175.328 0.346 0.000 1.033 395 H CA 1.083 57.432 56.048 0.502 0.000 1.331 395 H CB -0.559 29.588 29.762 0.643 0.000 1.414 395 H HN 0.313 nan 8.280 nan 0.000 0.545 396 R N 0.748 121.339 120.500 0.151 0.000 2.117 396 R HA -0.192 4.149 4.340 0.001 0.000 0.243 396 R C 2.076 178.273 176.300 -0.172 0.000 1.143 396 R CA 1.370 57.213 56.100 -0.428 0.000 0.968 396 R CB -0.477 29.545 30.300 -0.464 0.000 0.863 396 R HN 0.191 nan 8.270 nan 0.000 0.444 397 F N 0.402 120.213 119.950 -0.232 0.000 2.134 397 F HA -0.229 4.299 4.527 0.002 0.000 0.299 397 F C 1.482 177.077 175.800 -0.342 0.000 1.097 397 F CA 1.565 59.366 58.000 -0.331 0.000 1.264 397 F CB -0.291 38.414 39.000 -0.491 0.000 1.001 397 F HN 0.027 nan 8.300 nan 0.000 0.479 398 Y N -0.867 119.468 120.300 0.058 0.000 2.145 398 Y HA -0.236 4.314 4.550 0.001 0.000 0.286 398 Y C 2.287 178.113 175.900 -0.123 0.000 1.145 398 Y CA 2.080 60.158 58.100 -0.036 0.000 1.148 398 Y CB -1.157 37.281 38.460 -0.037 0.000 0.981 398 Y HN 0.031 nan 8.280 nan 0.000 0.507 399 F N 0.154 120.067 119.950 -0.061 0.000 2.102 399 F HA -0.192 4.335 4.527 0.001 0.000 0.298 399 F C 2.269 177.966 175.800 -0.172 0.000 1.105 399 F CA 1.595 59.537 58.000 -0.097 0.000 1.239 399 F CB -0.434 38.504 39.000 -0.105 0.000 0.991 399 F HN 0.054 nan 8.300 nan 0.000 0.474 400 E N -0.401 119.746 120.200 -0.088 0.000 2.204 400 E HA -0.142 4.208 4.350 0.001 0.000 0.194 400 E C 0.793 177.239 176.600 -0.256 0.000 0.989 400 E CA 0.872 57.156 56.400 -0.192 0.000 0.824 400 E CB -0.094 29.435 29.700 -0.285 0.000 0.756 400 E HN 0.434 nan 8.360 nan 0.000 0.477 401 N N -0.721 117.771 118.700 -0.346 0.000 2.241 401 N HA 0.202 4.942 4.740 0.001 0.000 0.238 401 N C -0.588 174.790 175.510 -0.219 0.000 1.244 401 N CA 0.029 52.862 53.050 -0.363 0.000 0.880 401 N CB 1.640 39.722 38.487 -0.675 0.000 1.179 401 N HN -0.047 nan 8.380 nan 0.000 0.513 409 P HA 0.670 nan 4.420 nan 0.000 0.272 409 P C -0.310 177.044 177.300 0.090 0.000 1.240 409 P CA -0.407 62.729 63.100 0.060 0.000 0.791 409 P CB 0.751 32.479 31.700 0.047 0.000 0.978 410 I N 0.124 120.754 120.570 0.100 0.000 2.775 410 I HA 0.204 4.374 4.170 0.001 0.000 0.295 410 I C -1.037 175.178 176.117 0.163 0.000 1.287 410 I CA -0.616 60.761 61.300 0.128 0.000 1.029 410 I CB 2.464 40.518 38.000 0.089 0.000 1.282 410 I HN 0.526 nan 8.210 nan 0.000 0.426 411 H N 2.956 122.059 119.070 0.056 0.000 2.771 411 H HA 0.587 5.143 4.556 0.001 0.000 0.361 411 H C -1.317 174.040 175.328 0.049 0.000 1.108 411 H CA -0.028 56.044 56.048 0.040 0.000 1.201 411 H CB 2.026 31.805 29.762 0.028 0.000 1.681 411 H HN 0.474 nan 8.280 nan 0.000 0.534 412 T N 5.705 120.000 114.554 -0.431 0.000 2.888 412 T HA 0.534 4.884 4.350 0.001 0.000 0.284 412 T C -0.250 174.233 174.700 -0.362 0.000 1.017 412 T CA -0.599 61.352 62.100 -0.249 0.000 1.022 412 T CB 0.686 69.471 68.868 -0.139 0.000 1.013 412 T HN 0.420 nan 8.240 nan 0.000 0.465 413 I N 2.548 123.047 120.570 -0.119 0.000 2.466 413 I HA 0.428 4.598 4.170 0.001 0.000 0.289 413 I C -0.561 175.552 176.117 -0.007 0.000 1.026 413 I CA -0.808 60.456 61.300 -0.060 0.000 1.078 413 I CB 1.967 39.989 38.000 0.037 0.000 1.249 413 I HN 0.480 nan 8.210 nan 0.000 0.429 414 I N 6.692 127.232 120.570 -0.049 0.000 2.322 414 I HA 0.177 4.347 4.170 0.001 0.000 0.292 414 I C -0.590 175.541 176.117 0.024 0.000 1.060 414 I CA -0.345 60.925 61.300 -0.050 0.000 1.309 414 I CB 0.805 38.638 38.000 -0.278 0.000 1.415 414 I HN 0.293 nan 8.210 nan 0.000 0.492 415 L N 7.707 129.003 121.223 0.120 0.000 2.295 415 L HA 0.381 4.721 4.340 0.001 0.000 0.285 415 L C 0.554 177.505 176.870 0.136 0.000 1.035 415 L CA -0.091 54.811 54.840 0.102 0.000 0.806 415 L CB 0.774 42.893 42.059 0.101 0.000 1.214 415 L HN 0.621 nan 8.230 nan 0.000 0.426 416 N N 2.197 120.955 118.700 0.097 0.000 2.740 416 N HA -0.132 4.609 4.740 0.001 0.000 0.248 416 N C -2.456 173.176 175.510 0.203 0.000 1.062 416 N CA 0.533 53.659 53.050 0.128 0.000 0.704 416 N CB -0.779 37.804 38.487 0.160 0.000 0.968 416 N HN 0.390 nan 8.380 nan 0.000 0.547 417 P HA 0.126 nan 4.420 nan 0.000 0.271 417 P C -0.699 176.637 177.300 0.060 0.000 1.216 417 P CA 0.531 63.725 63.100 0.158 0.000 0.771 417 P CB 0.409 32.118 31.700 0.015 0.000 0.864 418 H N 0.494 119.588 119.070 0.040 0.000 2.505 418 H HA 0.453 5.010 4.556 0.001 0.000 0.338 418 H C -0.332 174.956 175.328 -0.067 0.000 1.057 418 H CA -0.727 55.292 56.048 -0.047 0.000 1.202 418 H CB 1.409 31.135 29.762 -0.060 0.000 1.466 418 H HN 0.037 nan 8.280 nan 0.000 0.499 419 V N 4.552 124.418 119.914 -0.081 0.000 2.495 419 V HA 0.214 4.335 4.120 0.001 0.000 0.298 419 V C -0.222 175.764 176.094 -0.181 0.000 1.031 419 V CA -0.812 61.445 62.300 -0.072 0.000 0.871 419 V CB 1.207 32.973 31.823 -0.095 0.000 0.988 419 V HN 0.809 nan 8.190 nan 0.000 0.432 420 H N 5.043 124.158 119.070 0.074 0.000 2.459 420 H HA 0.494 5.051 4.556 0.001 0.000 0.332 420 H C -0.667 174.697 175.328 0.059 0.000 1.094 420 H CA -0.458 55.631 56.048 0.068 0.000 1.224 420 H CB 2.008 31.819 29.762 0.082 0.000 1.449 420 H HN 0.434 nan 8.280 nan 0.000 0.484 421 L N 3.515 124.831 121.223 0.155 0.000 2.265 421 L HA 0.216 4.557 4.340 0.001 0.000 0.288 421 L C 0.184 177.147 176.870 0.155 0.000 1.058 421 L CA -0.685 54.234 54.840 0.132 0.000 0.809 421 L CB 1.115 43.229 42.059 0.092 0.000 1.179 421 L HN 0.319 nan 8.230 nan 0.000 0.429 422 V N 3.090 123.105 119.914 0.168 0.000 2.326 422 V HA 0.585 4.706 4.120 0.001 0.000 0.254 422 V C 0.581 176.762 176.094 0.146 0.000 1.022 422 V CA -0.204 62.184 62.300 0.145 0.000 1.074 422 V CB 0.058 31.966 31.823 0.143 0.000 1.305 422 V HN 1.078 nan 8.190 nan 0.000 0.506 423 G N 1.870 110.746 108.800 0.127 0.000 2.756 423 G HA2 0.037 3.998 3.960 0.001 0.000 0.678 423 G HA3 0.037 3.998 3.960 0.001 0.000 0.678 423 G C 0.230 175.218 174.900 0.145 0.000 1.349 423 G CA 0.363 45.535 45.100 0.119 0.000 0.847 423 G HN 0.630 nan 8.290 nan 0.000 0.548 424 D N -0.630 119.837 120.400 0.112 0.000 2.178 424 D HA 0.076 4.716 4.640 0.001 0.000 0.202 424 D C 1.514 177.884 176.300 0.117 0.000 0.974 424 D CA 2.004 56.065 54.000 0.103 0.000 0.841 424 D CB -0.145 40.684 40.800 0.047 0.000 0.953 424 D HN 0.553 nan 8.370 nan 0.000 0.478 425 D N -0.614 119.846 120.400 0.100 0.000 2.501 425 D HA 0.521 5.161 4.640 0.001 0.000 0.226 425 D C -0.265 176.186 176.300 0.251 0.000 1.198 425 D CA 0.410 54.401 54.000 -0.015 0.000 0.830 425 D CB 0.871 41.597 40.800 -0.123 0.000 1.014 425 D HN 0.538 nan 8.370 nan 0.000 0.496 426 A N 0.257 123.357 122.820 0.467 0.000 2.488 426 A HA 0.826 5.146 4.320 0.001 0.000 0.298 426 A C -1.121 176.722 177.584 0.432 0.000 1.044 426 A CA -0.541 51.815 52.037 0.530 0.000 0.693 426 A CB 1.846 21.058 19.000 0.354 0.000 1.272 426 A HN 0.071 nan 8.150 nan 0.000 0.402 427 A N 0.208 123.248 122.820 0.366 0.000 2.594 427 A HA 0.874 5.194 4.320 0.001 0.000 0.291 427 A C -0.354 177.392 177.584 0.270 0.000 1.105 427 A CA -0.027 52.125 52.037 0.192 0.000 0.694 427 A CB 0.799 19.747 19.000 -0.087 0.000 1.291 427 A HN 2.579 nan 8.150 nan 0.000 0.410 428 C N 0.186 119.639 119.300 0.254 0.000 2.994 428 C HA 0.919 5.379 4.460 0.001 0.000 0.304 428 C C -0.709 174.457 174.990 0.294 0.000 1.273 428 C CA -0.764 58.440 59.018 0.309 0.000 1.537 428 C CB 0.549 28.447 27.740 0.263 0.000 2.001 428 C HN 1.178 nan 8.230 nan 0.000 0.471 429 I N 2.073 122.847 120.570 0.339 0.000 2.619 429 I HA 0.726 4.896 4.170 0.001 0.000 0.292 429 I C -0.442 175.895 176.117 0.366 0.000 1.100 429 I CA -0.412 61.081 61.300 0.322 0.000 1.043 429 I CB 1.941 40.132 38.000 0.318 0.000 1.239 429 I HN 1.214 nan 8.210 nan 0.000 0.420 430 A N 6.784 129.804 122.820 0.333 0.000 2.356 430 A HA 0.853 5.173 4.320 0.001 0.000 0.310 430 A C -1.707 176.057 177.584 0.300 0.000 1.075 430 A CA -0.346 51.815 52.037 0.207 0.000 0.746 430 A CB 1.098 20.171 19.000 0.121 0.000 1.221 430 A HN 0.791 nan 8.150 nan 0.000 0.443 431 Y N 0.334 120.687 120.300 0.088 0.000 2.624 431 Y HA 0.688 5.239 4.550 0.001 0.000 0.334 431 Y C -0.983 174.950 175.900 0.055 0.000 1.155 431 Y CA -1.716 56.430 58.100 0.078 0.000 1.046 431 Y CB 0.763 39.263 38.460 0.067 0.000 1.316 431 Y HN 0.392 nan 8.280 nan 0.000 0.457 432 I N 2.858 123.528 120.570 0.168 0.000 2.416 432 I HA 0.286 4.457 4.170 0.001 0.000 0.288 432 I C 0.196 176.451 176.117 0.230 0.000 1.051 432 I CA -0.153 61.210 61.300 0.104 0.000 1.375 432 I CB 1.078 39.130 38.000 0.088 0.000 1.407 432 I HN 0.733 nan 8.210 nan 0.000 0.516 433 R N 7.217 127.819 120.500 0.169 0.000 2.204 433 R HA 0.468 4.808 4.340 0.001 0.000 0.341 433 R C -1.170 175.203 176.300 0.122 0.000 1.035 433 R CA -0.498 55.733 56.100 0.218 0.000 0.887 433 R CB 0.489 30.913 30.300 0.206 0.000 1.114 433 R HN 0.584 nan 8.270 nan 0.000 0.473 434 L N 4.079 125.367 121.223 0.107 0.000 2.292 434 L HA 0.341 4.681 4.340 0.001 0.000 0.284 434 L C -0.201 176.722 176.870 0.089 0.000 1.065 434 L CA -0.349 54.546 54.840 0.091 0.000 0.806 434 L CB 1.925 44.035 42.059 0.085 0.000 1.175 434 L HN 0.673 nan 8.230 nan 0.000 0.431 435 T N 2.904 117.528 114.554 0.118 0.000 2.786 435 T HA 0.347 4.697 4.350 0.001 0.000 0.283 435 T C -0.409 174.424 174.700 0.221 0.000 0.992 435 T CA -0.617 61.572 62.100 0.148 0.000 0.954 435 T CB 1.453 70.403 68.868 0.136 0.000 0.934 435 T HN 0.470 nan 8.240 nan 0.000 0.440 436 Q N 2.506 122.420 119.800 0.189 0.000 2.257 436 Q HA 0.622 4.963 4.340 0.001 0.000 0.255 436 Q C -1.026 175.087 176.000 0.190 0.000 0.920 436 Q CA -0.824 55.059 55.803 0.132 0.000 0.927 436 Q CB 1.443 30.248 28.738 0.112 0.000 1.229 436 Q HN 0.826 nan 8.270 nan 0.000 0.433 437 Y N -1.126 119.198 120.300 0.040 0.000 2.705 437 Y HA 0.617 5.167 4.550 0.000 0.000 0.332 437 Y C -1.472 174.441 175.900 0.021 0.000 1.221 437 Y CA -1.600 56.517 58.100 0.029 0.000 1.059 437 Y CB 1.144 39.616 38.460 0.021 0.000 1.298 437 Y HN 0.293 nan 8.280 nan 0.000 0.459 438 M N 3.108 122.817 119.600 0.182 0.000 2.238 438 M HA 0.264 4.745 4.480 0.001 0.000 0.350 438 M C -1.071 175.350 176.300 0.203 0.000 1.138 438 M CA -0.615 54.728 55.300 0.072 0.000 1.040 438 M CB 1.097 33.735 32.600 0.064 0.000 1.639 438 M HN 0.921 nan 8.290 nan 0.000 0.451 439 D N 1.379 121.835 120.400 0.095 0.000 2.432 439 D HA 0.399 5.040 4.640 0.001 0.000 0.258 439 D C 1.220 177.582 176.300 0.102 0.000 1.146 439 D CA -0.450 53.653 54.000 0.172 0.000 1.015 439 D CB 0.348 41.217 40.800 0.115 0.000 1.107 439 D HN 0.649 nan 8.370 nan 0.000 0.529 440 G N -0.704 108.153 108.800 0.095 0.000 2.469 440 G HA2 -0.271 3.689 3.960 0.001 0.000 0.219 440 G HA3 -0.271 3.689 3.960 0.001 0.000 0.219 440 G C 1.598 176.522 174.900 0.040 0.000 1.150 440 G CA 1.388 46.523 45.100 0.058 0.000 0.763 440 G HN 0.761 nan 8.290 nan 0.000 0.561 441 S N -0.029 115.693 115.700 0.036 0.000 2.595 441 S HA 0.372 4.843 4.470 0.001 0.000 0.235 441 S C 1.905 176.514 174.600 0.014 0.000 0.974 441 S CA 1.148 59.361 58.200 0.021 0.000 0.942 441 S CB -0.437 62.773 63.200 0.016 0.000 0.766 441 S HN 1.689 nan 8.310 nan 0.000 0.536 442 G N -0.611 108.200 108.800 0.019 0.000 2.175 442 G HA2 -0.167 3.794 3.960 0.001 0.000 0.244 442 G HA3 -0.167 3.794 3.960 0.001 0.000 0.244 442 G C 0.089 174.989 174.900 -0.001 0.000 0.982 442 G CA 0.439 45.546 45.100 0.011 0.000 0.641 442 G HN 0.349 nan 8.290 nan 0.000 0.527 443 M N 0.981 120.574 119.600 -0.012 0.000 2.644 443 M HA 0.493 4.973 4.480 0.001 0.000 0.316 443 M C -2.523 173.727 176.300 -0.083 0.000 1.200 443 M CA -2.845 52.432 55.300 -0.038 0.000 0.944 443 M CB 1.151 33.730 32.600 -0.036 0.000 1.691 443 M HN -0.040 nan 8.290 nan 0.000 0.471 444 P HA 0.321 nan 4.420 nan 0.000 0.281 444 P C -0.944 176.213 177.300 -0.239 0.000 1.252 444 P CA -0.201 62.801 63.100 -0.163 0.000 0.778 444 P CB 0.979 32.616 31.700 -0.105 0.000 0.895 445 K N 1.794 121.913 120.400 -0.469 0.000 2.443 445 K HA 0.590 4.911 4.320 0.001 0.000 0.251 445 K C -0.353 175.939 176.600 -0.513 0.000 0.972 445 K CA -0.536 55.448 56.287 -0.504 0.000 0.833 445 K CB 2.176 34.303 32.500 -0.621 0.000 1.317 445 K HN 0.298 nan 8.250 nan 0.000 0.441 446 T N 2.082 116.517 114.554 -0.199 0.000 2.856 446 T HA 0.650 5.001 4.350 0.001 0.000 0.283 446 T C 0.167 174.934 174.700 0.111 0.000 1.008 446 T CA -0.760 61.330 62.100 -0.018 0.000 0.997 446 T CB 1.006 69.881 68.868 0.011 0.000 0.992 446 T HN 0.597 nan 8.240 nan 0.000 0.454 447 M N 1.586 121.315 119.600 0.215 0.000 2.719 447 M HA 0.772 5.253 4.480 0.001 0.000 0.291 447 M C -1.296 175.075 176.300 0.119 0.000 1.264 447 M CA -1.115 54.294 55.300 0.181 0.000 0.811 447 M CB 2.163 34.904 32.600 0.235 0.000 1.756 447 M HN 0.606 nan 8.290 nan 0.000 0.464 448 Q N 0.265 120.115 119.800 0.083 0.000 2.456 448 Q HA 0.848 5.189 4.340 0.001 0.000 0.284 448 Q C -1.840 174.186 176.000 0.044 0.000 1.061 448 Q CA -0.862 54.979 55.803 0.063 0.000 0.799 448 Q CB 2.543 31.314 28.738 0.054 0.000 1.445 448 Q HN 0.823 nan 8.270 nan 0.000 0.411 449 S N 0.368 116.088 115.700 0.033 0.000 2.541 449 S HA 0.312 4.783 4.470 0.001 0.000 0.271 449 S C -1.446 173.138 174.600 -0.026 0.000 1.133 449 S CA -0.897 57.309 58.200 0.011 0.000 0.876 449 S CB 1.729 64.939 63.200 0.016 0.000 1.105 449 S HN 0.616 nan 8.310 nan 0.000 0.470 450 E N 1.337 121.509 120.200 -0.047 0.000 2.313 450 E HA 0.428 4.779 4.350 0.001 0.000 0.276 450 E C -0.516 175.990 176.600 -0.157 0.000 1.031 450 E CA -0.311 56.026 56.400 -0.105 0.000 0.857 450 E CB 1.067 30.713 29.700 -0.090 0.000 1.040 450 E HN 0.511 nan 8.360 nan 0.000 0.408 451 E N 1.648 121.647 120.200 -0.335 0.000 2.290 451 E HA 0.252 4.602 4.350 0.001 0.000 0.274 451 E C -1.599 174.737 176.600 -0.441 0.000 0.889 451 E CA -0.457 55.703 56.400 -0.399 0.000 0.760 451 E CB 1.772 31.097 29.700 -0.626 0.000 1.206 451 E HN 0.308 nan 8.360 nan 0.000 0.419 452 T N 3.858 118.349 114.554 -0.104 0.000 2.829 452 T HA 0.564 4.915 4.350 0.001 0.000 0.280 452 T C -0.684 174.113 174.700 0.160 0.000 0.999 452 T CA -0.695 61.431 62.100 0.043 0.000 0.983 452 T CB 1.015 69.940 68.868 0.095 0.000 0.968 452 T HN 0.312 nan 8.240 nan 0.000 0.446 453 R N 1.677 122.309 120.500 0.221 0.000 2.628 453 R HA 0.687 5.027 4.340 0.001 0.000 0.288 453 R C -1.448 174.923 176.300 0.117 0.000 0.980 453 R CA -0.811 55.373 56.100 0.141 0.000 0.891 453 R CB 2.360 32.750 30.300 0.150 0.000 1.188 453 R HN 0.351 nan 8.270 nan 0.000 0.450 454 V N 2.681 122.592 119.914 -0.006 0.000 2.459 454 V HA 0.441 4.561 4.120 0.001 0.000 0.295 454 V C -0.976 175.076 176.094 -0.071 0.000 1.029 454 V CA -0.721 61.629 62.300 0.082 0.000 0.874 454 V CB 1.399 33.318 31.823 0.160 0.000 0.985 454 V HN 0.658 nan 8.190 nan 0.000 0.438 455 W N 2.910 124.325 121.300 0.191 0.000 2.666 455 W HA 0.674 5.334 4.660 0.001 0.000 0.334 455 W C -0.321 176.494 176.519 0.493 0.000 1.051 455 W CA -0.422 57.082 57.345 0.265 0.000 1.224 455 W CB 1.476 30.972 29.460 0.060 0.000 1.405 455 W HN 0.638 nan 8.180 nan 0.000 0.513 456 H N 1.992 121.465 119.070 0.673 0.000 2.667 456 H HA 0.457 5.014 4.556 0.001 0.000 0.353 456 H C -0.967 174.547 175.328 0.309 0.000 1.072 456 H CA -1.068 55.249 56.048 0.449 0.000 1.214 456 H CB 1.361 31.254 29.762 0.219 0.000 1.600 456 H HN 0.384 nan 8.280 nan 0.000 0.527 457 R N 4.628 124.753 120.500 -0.625 0.000 2.202 457 R HA 0.345 4.686 4.340 0.001 0.000 0.334 457 R C -0.639 175.194 176.300 -0.779 0.000 1.036 457 R CA -0.581 54.980 56.100 -0.898 0.000 0.878 457 R CB 0.342 29.770 30.300 -1.453 0.000 1.067 457 R HN 0.691 nan 8.270 nan 0.000 0.457 458 R N 2.771 123.002 120.500 -0.448 0.000 2.562 458 R HA 0.096 4.437 4.340 0.001 0.000 0.298 458 R C -0.644 175.542 176.300 -0.190 0.000 0.961 458 R CA -0.397 55.547 56.100 -0.259 0.000 0.881 458 R CB 1.009 31.263 30.300 -0.077 0.000 1.159 458 R HN 0.688 nan 8.270 nan 0.000 0.450 459 D N 3.276 123.585 120.400 -0.151 0.000 2.692 459 D HA -0.223 4.417 4.640 0.001 0.000 0.233 459 D C 0.720 176.935 176.300 -0.142 0.000 1.172 459 D CA 1.737 55.667 54.000 -0.118 0.000 0.636 459 D CB -0.669 40.088 40.800 -0.072 0.000 1.028 459 D HN 1.068 nan 8.370 nan 0.000 0.419 460 G N -1.368 107.306 108.800 -0.212 0.000 2.267 460 G HA2 -0.294 3.666 3.960 0.001 0.000 0.257 460 G HA3 -0.294 3.666 3.960 0.001 0.000 0.257 460 G C 0.471 175.218 174.900 -0.256 0.000 0.998 460 G CA 1.196 46.160 45.100 -0.226 0.000 0.620 460 G HN 0.978 nan 8.290 nan 0.000 0.529 461 K N -0.152 120.122 120.400 -0.211 0.000 2.265 461 K HA 0.574 4.895 4.320 0.001 0.000 0.267 461 K C -0.124 176.408 176.600 -0.113 0.000 0.994 461 K CA -0.534 55.681 56.287 -0.120 0.000 0.860 461 K CB 0.357 32.837 32.500 -0.034 0.000 1.099 461 K HN 0.472 nan 8.250 nan 0.000 0.448 462 W N 1.754 123.056 121.300 0.004 0.000 2.210 462 W HA 0.228 4.889 4.660 0.001 0.000 0.330 462 W C 0.860 177.557 176.519 0.296 0.000 1.334 462 W CA 0.258 57.662 57.345 0.098 0.000 1.227 462 W CB 0.808 30.240 29.460 -0.046 0.000 1.178 462 W HN 0.601 nan 8.180 nan 0.000 0.560 463 Q N 1.976 122.191 119.800 0.693 0.000 2.359 463 Q HA 0.157 4.497 4.340 0.001 0.000 0.274 463 Q C -0.844 175.310 176.000 0.256 0.000 1.074 463 Q CA -1.045 55.031 55.803 0.456 0.000 0.810 463 Q CB 2.458 31.326 28.738 0.216 0.000 1.342 463 Q HN 0.500 nan 8.270 nan 0.000 0.427 464 N N 1.245 119.790 118.700 -0.258 0.000 2.411 464 N HA 0.111 4.852 4.740 0.001 0.000 0.259 464 N C 0.700 176.059 175.510 -0.252 0.000 1.103 464 N CA -0.126 52.510 53.050 -0.690 0.000 0.954 464 N CB 0.917 38.865 38.487 -0.898 0.000 1.085 464 N HN 0.457 nan 8.380 nan 0.000 0.485 465 V N 0.866 120.699 119.914 -0.136 0.000 3.431 465 V HA 0.279 4.400 4.120 0.001 0.000 0.253 465 V C 0.110 176.227 176.094 0.039 0.000 1.184 465 V CA 0.530 62.822 62.300 -0.014 0.000 1.104 465 V CB -0.585 31.258 31.823 0.035 0.000 0.799 465 V HN 0.760 nan 8.190 nan 0.000 0.462 466 H N 0.147 119.163 119.070 -0.089 0.000 3.079 466 H HA 0.603 5.160 4.556 0.001 0.000 0.356 466 H C -1.495 173.863 175.328 0.050 0.000 1.221 466 H CA -1.016 54.992 56.048 -0.065 0.000 1.185 466 H CB 2.075 31.795 29.762 -0.071 0.000 1.882 466 H HN 0.311 nan 8.280 nan 0.000 0.543 467 F N 1.641 121.058 119.950 -0.889 0.000 2.645 467 F HA 0.544 5.072 4.527 0.002 0.000 0.310 467 F C -1.874 173.639 175.800 -0.479 0.000 1.102 467 F CA -0.813 56.881 58.000 -0.510 0.000 0.952 467 F CB 1.705 40.580 39.000 -0.207 0.000 1.326 467 F HN 0.698 nan 8.300 nan 0.000 0.456 468 H N 1.825 120.915 119.070 0.033 0.000 3.108 468 H HA 0.461 5.018 4.556 0.001 0.000 0.329 468 H C -1.426 174.010 175.328 0.181 0.000 0.978 468 H CA -0.811 55.296 56.048 0.099 0.000 1.413 468 H CB 1.093 30.973 29.762 0.196 0.000 1.670 468 H HN 0.907 nan 8.280 nan 0.000 0.512 469 R N 3.498 124.275 120.500 0.463 0.000 2.514 469 R HA 0.487 4.828 4.340 0.001 0.000 0.301 469 R C -1.318 175.133 176.300 0.252 0.000 0.962 469 R CA -0.556 55.717 56.100 0.289 0.000 0.882 469 R CB 1.376 31.834 30.300 0.265 0.000 1.143 469 R HN 0.658 nan 8.270 nan 0.000 0.452 470 S N 1.660 117.437 115.700 0.129 0.000 2.549 470 S HA 0.590 5.060 4.470 0.001 0.000 0.280 470 S C -0.024 174.598 174.600 0.037 0.000 1.109 470 S CA -0.832 57.418 58.200 0.084 0.000 0.905 470 S CB 1.867 65.103 63.200 0.059 0.000 1.081 470 S HN 0.751 nan 8.310 nan 0.000 0.477 471 G N 0.000 108.818 108.800 0.031 0.000 5.446 471 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 471 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 471 G CA 0.000 45.114 45.100 0.023 0.000 0.502 471 G HN 0.000 nan 8.290 nan 0.000 0.925