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_C DATA FIRST_RESID 341 DATA SEQUENCE EDVKARKQEI IKVTEQLIEA INNGDFEAYT KICDPGLTAF EPEALGNLVE DATA SEQUENCE GMDFHRFYFE NAXXXXNKPI HTIILNPHVH LVGDDAACIA YIRLTQYMDG DATA SEQUENCE SGMPKTMQSE ETRVWHRRDG KWQNVHFHRS G 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 341 E HA 0.000 nan 4.350 nan 0.000 0.291 341 E C 0.000 176.594 176.600 -0.010 0.000 1.382 341 E CA 0.000 56.394 56.400 -0.011 0.000 0.976 341 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 342 D N 1.094 121.491 120.400 -0.004 0.000 2.103 342 D HA -0.147 4.492 4.640 -0.001 0.000 0.190 342 D C 1.952 178.252 176.300 -0.000 0.000 0.997 342 D CA 2.902 56.903 54.000 0.001 0.000 0.833 342 D CB -0.264 40.540 40.800 0.007 0.000 0.961 342 D HN 0.369 nan 8.370 nan 0.000 0.447 343 V N -0.038 119.876 119.914 0.000 0.000 2.317 343 V HA -0.295 3.825 4.120 -0.001 0.000 0.251 343 V C 2.651 178.732 176.094 -0.023 0.000 1.065 343 V CA 2.230 64.528 62.300 -0.004 0.000 1.049 343 V CB -0.882 30.940 31.823 -0.002 0.000 0.651 343 V HN 0.265 nan 8.190 nan 0.000 0.450 344 K N -0.436 119.947 120.400 -0.028 0.000 2.057 344 K HA -0.118 4.202 4.320 -0.001 0.000 0.207 344 K C 2.210 178.780 176.600 -0.049 0.000 1.049 344 K CA 1.483 57.744 56.287 -0.044 0.000 0.931 344 K CB -0.741 31.736 32.500 -0.039 0.000 0.714 344 K HN 0.671 nan 8.250 nan 0.000 0.440 345 A N 0.680 123.479 122.820 -0.035 0.000 1.968 345 A HA -0.013 4.306 4.320 -0.001 0.000 0.217 345 A C 2.237 179.797 177.584 -0.039 0.000 1.169 345 A CA 1.494 53.510 52.037 -0.036 0.000 0.638 345 A CB -0.406 18.581 19.000 -0.020 0.000 0.812 345 A HN 0.565 nan 8.150 nan 0.000 0.446 346 R N 0.001 120.486 120.500 -0.026 0.000 2.090 346 R HA -0.025 4.314 4.340 -0.001 0.000 0.228 346 R C 2.027 178.272 176.300 -0.091 0.000 1.110 346 R CA 1.341 57.431 56.100 -0.016 0.000 0.973 346 R CB -0.228 30.088 30.300 0.027 0.000 0.869 346 R HN 0.446 nan 8.270 nan 0.000 0.440 347 K N 0.460 120.803 120.400 -0.095 0.000 2.057 347 K HA -0.132 4.188 4.320 -0.001 0.000 0.207 347 K C 2.172 178.668 176.600 -0.173 0.000 1.049 347 K CA 0.949 57.153 56.287 -0.138 0.000 0.931 347 K CB -0.018 32.417 32.500 -0.109 0.000 0.714 347 K HN 0.071 nan 8.250 nan 0.000 0.440 348 Q N 1.001 120.719 119.800 -0.136 0.000 2.181 348 Q HA -0.205 4.135 4.340 -0.001 0.000 0.205 348 Q C 1.848 177.736 176.000 -0.187 0.000 0.980 348 Q CA 1.390 57.107 55.803 -0.142 0.000 0.862 348 Q CB -0.071 28.608 28.738 -0.098 0.000 0.905 348 Q HN 0.412 nan 8.270 nan 0.000 0.429 349 E N -0.375 119.709 120.200 -0.194 0.000 2.051 349 E HA -0.165 4.185 4.350 -0.001 0.000 0.192 349 E C 1.804 178.125 176.600 -0.466 0.000 0.991 349 E CA 0.816 57.075 56.400 -0.235 0.000 0.799 349 E CB 0.126 29.752 29.700 -0.124 0.000 0.748 349 E HN 0.205 nan 8.360 nan 0.000 0.449 350 I N 0.860 121.078 120.570 -0.586 0.000 2.252 350 I HA -0.220 3.949 4.170 -0.001 0.000 0.245 350 I C 2.354 178.117 176.117 -0.591 0.000 1.102 350 I CA 1.085 61.891 61.300 -0.825 0.000 1.385 350 I CB -0.957 36.618 38.000 -0.709 0.000 1.064 350 I HN 0.225 nan 8.210 nan 0.000 0.414 351 I N 0.772 121.119 120.570 -0.371 0.000 2.208 351 I HA -0.341 3.828 4.170 -0.001 0.000 0.245 351 I C 2.826 178.778 176.117 -0.276 0.000 1.097 351 I CA 1.481 62.609 61.300 -0.286 0.000 1.363 351 I CB -0.513 37.361 38.000 -0.209 0.000 1.051 351 I HN 0.135 nan 8.210 nan 0.000 0.413 352 K N 0.494 120.736 120.400 -0.264 0.000 2.026 352 K HA -0.142 4.177 4.320 -0.001 0.000 0.208 352 K C 2.055 178.517 176.600 -0.230 0.000 1.048 352 K CA 1.655 57.820 56.287 -0.204 0.000 0.929 352 K CB -0.873 31.532 32.500 -0.159 0.000 0.713 352 K HN 0.301 nan 8.250 nan 0.000 0.439 353 V N 0.964 120.652 119.914 -0.375 0.000 2.427 353 V HA -0.175 3.945 4.120 -0.001 0.000 0.248 353 V C 2.339 178.269 176.094 -0.273 0.000 1.051 353 V CA 2.710 64.764 62.300 -0.411 0.000 1.048 353 V CB -0.728 30.635 31.823 -0.767 0.000 0.666 353 V HN 0.747 nan 8.190 nan 0.000 0.456 354 T N -0.257 114.124 114.554 -0.288 0.000 2.746 354 T HA -0.213 4.137 4.350 -0.001 0.000 0.267 354 T C 1.688 176.368 174.700 -0.034 0.000 1.039 354 T CA 1.901 64.020 62.100 0.031 0.000 1.142 354 T CB -0.268 68.571 68.868 -0.049 0.000 0.866 354 T HN 0.616 nan 8.240 nan 0.000 0.444 355 E N 0.996 121.122 120.200 -0.122 0.000 2.085 355 E HA -0.188 4.162 4.350 -0.001 0.000 0.194 355 E C 2.521 179.105 176.600 -0.028 0.000 0.994 355 E CA 1.100 57.445 56.400 -0.091 0.000 0.801 355 E CB -0.135 29.501 29.700 -0.106 0.000 0.743 355 E HN 0.582 nan 8.360 nan 0.000 0.453 356 Q N 0.156 119.945 119.800 -0.018 0.000 2.084 356 Q HA -0.171 4.168 4.340 -0.001 0.000 0.202 356 Q C 2.302 178.353 176.000 0.086 0.000 0.978 356 Q CA 0.822 56.640 55.803 0.026 0.000 0.844 356 Q CB -0.127 28.620 28.738 0.015 0.000 0.898 356 Q HN 0.187 nan 8.270 nan 0.000 0.426 357 L N 1.020 122.322 121.223 0.132 0.000 2.012 357 L HA -0.186 4.154 4.340 -0.001 0.000 0.210 357 L C 1.978 178.960 176.870 0.186 0.000 1.073 357 L CA 1.710 56.670 54.840 0.201 0.000 0.748 357 L CB -0.496 41.727 42.059 0.275 0.000 0.891 357 L HN 0.224 nan 8.230 nan 0.000 0.431 358 I N -0.688 119.950 120.570 0.113 0.000 2.394 358 I HA -0.212 3.958 4.170 -0.001 0.000 0.251 358 I C 2.394 178.549 176.117 0.063 0.000 1.136 358 I CA 1.100 62.443 61.300 0.071 0.000 1.425 358 I CB -0.659 37.351 38.000 0.017 0.000 1.079 358 I HN 0.353 nan 8.210 nan 0.000 0.425 359 E N 1.591 121.827 120.200 0.059 0.000 2.110 359 E HA -0.157 4.193 4.350 -0.001 0.000 0.193 359 E C 2.193 178.852 176.600 0.099 0.000 0.988 359 E CA 1.559 57.993 56.400 0.058 0.000 0.804 359 E CB -0.115 29.612 29.700 0.045 0.000 0.745 359 E HN 0.403 nan 8.360 nan 0.000 0.458 360 A N 0.566 123.475 122.820 0.149 0.000 1.865 360 A HA -0.190 4.130 4.320 -0.001 0.000 0.217 360 A C 2.339 180.082 177.584 0.265 0.000 1.191 360 A CA 1.733 53.902 52.037 0.220 0.000 0.623 360 A CB -0.823 18.345 19.000 0.280 0.000 0.826 360 A HN 0.336 nan 8.150 nan 0.000 0.444 361 I N 0.066 120.772 120.570 0.226 0.000 2.127 361 I HA -0.288 3.881 4.170 -0.001 0.000 0.241 361 I C 2.020 178.109 176.117 -0.046 0.000 1.075 361 I CA 1.482 62.827 61.300 0.075 0.000 1.334 361 I CB -0.558 37.431 38.000 -0.018 0.000 1.040 361 I HN 0.302 nan 8.210 nan 0.000 0.405 362 N N 1.013 119.712 118.700 -0.003 0.000 2.309 362 N HA -0.130 4.609 4.740 -0.001 0.000 0.182 362 N C 1.393 176.909 175.510 0.009 0.000 1.018 362 N CA 0.981 54.021 53.050 -0.016 0.000 0.876 362 N CB -0.553 37.937 38.487 0.005 0.000 0.972 362 N HN 0.372 nan 8.380 nan 0.000 0.434 363 N N 0.295 119.028 118.700 0.054 0.000 2.494 363 N HA 0.007 4.747 4.740 -0.001 0.000 0.182 363 N C 0.891 176.456 175.510 0.091 0.000 1.076 363 N CA 0.778 53.872 53.050 0.073 0.000 0.908 363 N CB -0.113 38.431 38.487 0.096 0.000 0.967 363 N HN 0.303 nan 8.380 nan 0.000 0.449 364 G N 1.110 109.964 108.800 0.090 0.000 2.198 364 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.257 364 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.257 364 G C -0.545 174.611 174.900 0.426 0.000 1.042 364 G CA 0.221 45.395 45.100 0.122 0.000 0.791 364 G HN 0.383 nan 8.290 nan 0.000 0.502 365 D N -0.751 119.935 120.400 0.477 0.000 2.473 365 D HA 0.456 5.096 4.640 -0.001 0.000 0.226 365 D C 0.936 177.415 176.300 0.299 0.000 1.089 365 D CA -1.072 53.139 54.000 0.352 0.000 0.883 365 D CB 0.048 40.979 40.800 0.218 0.000 1.029 365 D HN -0.020 nan 8.370 nan 0.000 0.517 366 F N 2.846 122.767 119.950 -0.048 0.000 2.325 366 F HA -0.023 4.504 4.527 -0.001 0.000 0.299 366 F C 1.883 177.604 175.800 -0.131 0.000 1.090 366 F CA 0.861 58.605 58.000 -0.426 0.000 1.392 366 F CB 0.358 39.092 39.000 -0.442 0.000 1.053 366 F HN 0.342 nan 8.300 nan 0.000 0.521 367 E N 0.522 120.717 120.200 -0.008 0.000 2.047 367 E HA -0.123 4.226 4.350 -0.001 0.000 0.191 367 E C 2.339 178.893 176.600 -0.077 0.000 0.987 367 E CA 1.415 57.777 56.400 -0.064 0.000 0.799 367 E CB -0.724 28.987 29.700 0.018 0.000 0.752 367 E HN 0.317 nan 8.360 nan 0.000 0.449 368 A N -0.235 122.587 122.820 0.003 0.000 1.892 368 A HA -0.242 4.078 4.320 -0.001 0.000 0.218 368 A C 2.298 179.891 177.584 0.015 0.000 1.188 368 A CA 1.859 53.915 52.037 0.032 0.000 0.631 368 A CB -1.121 17.937 19.000 0.096 0.000 0.822 368 A HN 0.489 nan 8.150 nan 0.000 0.447 369 Y N 0.788 120.995 120.300 -0.155 0.000 2.242 369 Y HA -0.137 4.412 4.550 -0.001 0.000 0.291 369 Y C 2.652 178.366 175.900 -0.310 0.000 1.137 369 Y CA 2.133 60.113 58.100 -0.200 0.000 1.181 369 Y CB -0.537 37.751 38.460 -0.287 0.000 0.989 369 Y HN 0.292 nan 8.280 nan 0.000 0.527 370 T N 0.195 114.492 114.554 -0.428 0.000 2.951 370 T HA -0.126 4.224 4.350 -0.001 0.000 0.268 370 T C 1.889 176.430 174.700 -0.264 0.000 1.073 370 T CA 1.205 63.031 62.100 -0.458 0.000 1.134 370 T CB -0.123 68.427 68.868 -0.529 0.000 0.884 370 T HN 0.252 nan 8.240 nan 0.000 0.479 371 K N 0.646 120.939 120.400 -0.179 0.000 2.057 371 K HA 0.087 4.406 4.320 -0.001 0.000 0.206 371 K C 1.911 178.471 176.600 -0.067 0.000 1.050 371 K CA 0.996 57.228 56.287 -0.091 0.000 0.935 371 K CB -0.096 32.376 32.500 -0.045 0.000 0.715 371 K HN 0.337 nan 8.250 nan 0.000 0.439 372 I N 0.446 120.963 120.570 -0.088 0.000 3.251 372 I HA -0.091 4.079 4.170 -0.001 0.000 0.277 372 I C 0.436 176.507 176.117 -0.077 0.000 1.268 372 I CA -0.155 61.145 61.300 -0.000 0.000 1.449 372 I CB 0.285 38.319 38.000 0.057 0.000 1.083 372 I HN 0.083 nan 8.210 nan 0.000 0.464 373 C N 1.331 120.479 119.300 -0.254 0.000 2.358 373 C HA 0.240 4.700 4.460 -0.001 0.000 0.342 373 C C 0.575 175.483 174.990 -0.135 0.000 1.234 373 C CA -1.062 57.791 59.018 -0.276 0.000 1.969 373 C CB 1.100 28.557 27.740 -0.472 0.000 2.346 373 C HN 0.326 nan 8.230 nan 0.000 0.525 374 D N 2.881 123.238 120.400 -0.072 0.000 2.455 374 D HA 0.038 4.678 4.640 -0.001 0.000 0.241 374 D C -1.449 174.833 176.300 -0.029 0.000 1.138 374 D CA -0.815 53.174 54.000 -0.018 0.000 0.877 374 D CB 1.226 42.036 40.800 0.018 0.000 1.187 374 D HN 0.255 nan 8.370 nan 0.000 0.451 375 P HA -0.011 nan 4.420 nan 0.000 0.221 375 P C 0.842 178.155 177.300 0.021 0.000 1.145 375 P CA 0.872 63.973 63.100 0.001 0.000 0.795 375 P CB 0.187 31.891 31.700 0.006 0.000 0.775 376 G N -0.878 107.929 108.800 0.011 0.000 3.523 376 G HA2 0.175 4.135 3.960 -0.001 0.000 0.270 376 G HA3 0.175 4.135 3.960 -0.001 0.000 0.270 376 G C 0.021 174.922 174.900 0.003 0.000 1.134 376 G CA -0.302 44.803 45.100 0.008 0.000 0.825 376 G HN 0.194 nan 8.290 nan 0.000 0.534 377 L N 2.929 124.158 121.223 0.011 0.000 2.615 377 L HA 0.282 4.622 4.340 -0.001 0.000 0.284 377 L C 0.733 177.602 176.870 -0.002 0.000 1.237 377 L CA 0.461 55.305 54.840 0.006 0.000 0.905 377 L CB 0.307 42.377 42.059 0.018 0.000 1.149 377 L HN 0.147 nan 8.230 nan 0.000 0.499 378 T N 2.944 117.476 114.554 -0.038 0.000 2.918 378 T HA 0.907 5.256 4.350 -0.001 0.000 0.286 378 T C -0.400 174.085 174.700 -0.359 0.000 1.026 378 T CA -0.315 61.715 62.100 -0.118 0.000 1.031 378 T CB 1.739 70.566 68.868 -0.068 0.000 1.046 378 T HN 1.027 nan 8.240 nan 0.000 0.479 379 A N 1.554 124.037 122.820 -0.562 0.000 2.486 379 A HA 0.739 5.058 4.320 -0.001 0.000 0.300 379 A C -1.560 175.556 177.584 -0.781 0.000 1.048 379 A CA -0.845 50.589 52.037 -1.005 0.000 0.696 379 A CB 1.155 19.421 19.000 -1.223 0.000 1.278 379 A HN 0.670 nan 8.150 nan 0.000 0.405 380 F N 1.272 120.828 119.950 -0.656 0.000 2.436 380 F HA 0.610 5.136 4.527 -0.001 0.000 0.340 380 F C 0.588 176.191 175.800 -0.327 0.000 1.113 380 F CA -0.260 57.444 58.000 -0.493 0.000 1.022 380 F CB 1.858 40.403 39.000 -0.758 0.000 1.128 380 F HN 0.746 nan 8.300 nan 0.000 0.466 381 E N 3.112 123.328 120.200 0.028 0.000 2.388 381 E HA 0.377 4.727 4.350 -0.001 0.000 0.280 381 E C -2.837 173.809 176.600 0.076 0.000 1.019 381 E CA -2.044 54.421 56.400 0.109 0.000 0.806 381 E CB 1.761 31.587 29.700 0.210 0.000 1.246 381 E HN 0.102 nan 8.360 nan 0.000 0.443 382 P HA -0.180 nan 4.420 nan 0.000 0.217 382 P C 0.464 177.810 177.300 0.076 0.000 1.148 382 P CA 1.346 64.482 63.100 0.061 0.000 0.828 382 P CB 0.181 31.913 31.700 0.054 0.000 0.783 383 E N -0.432 119.831 120.200 0.105 0.000 2.208 383 E HA -0.024 4.326 4.350 -0.001 0.000 0.193 383 E C 1.891 178.666 176.600 0.291 0.000 0.988 383 E CA 1.054 57.565 56.400 0.184 0.000 0.828 383 E CB -0.877 28.894 29.700 0.119 0.000 0.763 383 E HN 0.182 nan 8.360 nan 0.000 0.478 384 A N 0.495 123.392 122.820 0.128 0.000 2.238 384 A HA 0.115 4.435 4.320 -0.001 0.000 0.208 384 A C 0.734 178.311 177.584 -0.012 0.000 1.177 384 A CA 0.012 52.004 52.037 -0.074 0.000 0.804 384 A CB -0.509 18.254 19.000 -0.396 0.000 0.823 384 A HN 0.298 nan 8.150 nan 0.000 0.482 385 L N -2.655 118.591 121.223 0.038 0.000 3.843 385 L HA -0.332 4.007 4.340 -0.001 0.000 0.411 385 L C 1.281 178.152 176.870 0.001 0.000 1.205 385 L CA 0.421 55.278 54.840 0.028 0.000 0.945 385 L CB -2.061 40.022 42.059 0.040 0.000 1.929 385 L HN 0.928 nan 8.230 nan 0.000 0.934 386 G N -1.832 106.962 108.800 -0.010 0.000 2.175 386 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.244 386 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.244 386 G C 0.226 175.139 174.900 0.022 0.000 0.982 386 G CA 0.267 45.350 45.100 -0.028 0.000 0.641 386 G HN 0.453 nan 8.290 nan 0.000 0.527 387 N N -0.029 118.685 118.700 0.023 0.000 2.508 387 N HA 0.527 5.267 4.740 -0.001 0.000 0.285 387 N C -0.528 175.004 175.510 0.036 0.000 1.144 387 N CA -0.491 52.574 53.050 0.025 0.000 0.978 387 N CB 2.027 40.482 38.487 -0.054 0.000 1.180 387 N HN 0.215 nan 8.380 nan 0.000 0.484 388 L N 2.202 123.405 121.223 -0.033 0.000 2.265 388 L HA 0.271 4.610 4.340 -0.001 0.000 0.288 388 L C -0.281 176.401 176.870 -0.312 0.000 1.058 388 L CA -0.492 54.137 54.840 -0.351 0.000 0.809 388 L CB 0.654 42.423 42.059 -0.483 0.000 1.179 388 L HN 0.319 nan 8.230 nan 0.000 0.429 389 V N 2.003 121.682 119.914 -0.392 0.000 2.850 389 V HA 0.725 4.845 4.120 -0.001 0.000 0.315 389 V C -0.503 175.452 176.094 -0.232 0.000 1.064 389 V CA -0.741 61.349 62.300 -0.349 0.000 0.979 389 V CB 1.699 33.151 31.823 -0.618 0.000 1.039 389 V HN 0.882 nan 8.190 nan 0.000 0.452 390 E N 0.944 121.072 120.200 -0.120 0.000 2.275 390 E HA 0.596 4.946 4.350 -0.001 0.000 0.270 390 E C -0.044 176.581 176.600 0.043 0.000 0.882 390 E CA 0.273 56.646 56.400 -0.045 0.000 0.758 390 E CB 1.634 31.299 29.700 -0.057 0.000 1.195 390 E HN 1.810 nan 8.360 nan 0.000 0.419 391 G N 3.036 111.892 108.800 0.093 0.000 2.725 391 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.220 391 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.220 391 G C 0.447 175.526 174.900 0.298 0.000 1.357 391 G CA -0.033 45.157 45.100 0.149 0.000 0.866 391 G HN 0.465 nan 8.290 nan 0.000 0.548 392 M N -0.260 119.528 119.600 0.313 0.000 2.501 392 M HA 0.098 4.578 4.480 -0.001 0.000 0.261 392 M C 1.901 178.495 176.300 0.491 0.000 1.129 392 M CA 1.336 56.940 55.300 0.507 0.000 1.126 392 M CB -1.198 31.642 32.600 0.400 0.000 1.359 392 M HN 0.671 nan 8.290 nan 0.000 0.471 393 D N 0.896 121.480 120.400 0.306 0.000 2.204 393 D HA -0.257 4.383 4.640 -0.001 0.000 0.189 393 D C 1.765 178.194 176.300 0.215 0.000 1.006 393 D CA 1.554 55.686 54.000 0.221 0.000 0.855 393 D CB -0.266 40.627 40.800 0.155 0.000 0.946 393 D HN 0.325 nan 8.370 nan 0.000 0.448 394 F N 0.527 120.496 119.950 0.031 0.000 2.134 394 F HA -0.193 4.334 4.527 -0.000 0.000 0.299 394 F C 2.454 178.293 175.800 0.065 0.000 1.097 394 F CA 1.741 59.708 58.000 -0.055 0.000 1.264 394 F CB -0.220 38.639 39.000 -0.236 0.000 1.001 394 F HN 0.179 nan 8.300 nan 0.000 0.479 395 H N -0.349 119.015 119.070 0.489 0.000 2.470 395 H HA -0.021 4.535 4.556 -0.001 0.000 0.289 395 H C 2.344 177.877 175.328 0.342 0.000 1.033 395 H CA 1.091 57.444 56.048 0.509 0.000 1.331 395 H CB -0.553 29.601 29.762 0.654 0.000 1.414 395 H HN 0.337 nan 8.280 nan 0.000 0.545 396 R N 0.816 121.417 120.500 0.168 0.000 2.103 396 R HA -0.199 4.141 4.340 -0.001 0.000 0.242 396 R C 2.079 178.283 176.300 -0.159 0.000 1.142 396 R CA 1.508 57.363 56.100 -0.407 0.000 0.960 396 R CB -0.543 29.548 30.300 -0.348 0.000 0.858 396 R HN 0.199 nan 8.270 nan 0.000 0.439 397 F N 0.388 120.214 119.950 -0.208 0.000 2.161 397 F HA -0.221 4.306 4.527 -0.000 0.000 0.300 397 F C 1.479 177.095 175.800 -0.308 0.000 1.089 397 F CA 1.571 59.389 58.000 -0.303 0.000 1.282 397 F CB -0.233 38.495 39.000 -0.453 0.000 1.010 397 F HN 0.049 nan 8.300 nan 0.000 0.485 398 Y N -1.205 119.141 120.300 0.077 0.000 2.293 398 Y HA -0.178 4.371 4.550 -0.001 0.000 0.291 398 Y C 2.097 177.913 175.900 -0.140 0.000 1.137 398 Y CA 1.616 59.704 58.100 -0.020 0.000 1.202 398 Y CB -0.842 37.606 38.460 -0.019 0.000 0.990 398 Y HN 0.058 nan 8.280 nan 0.000 0.537 399 F N 0.047 119.948 119.950 -0.082 0.000 2.098 399 F HA -0.127 4.400 4.527 -0.001 0.000 0.294 399 F C 2.227 177.913 175.800 -0.190 0.000 1.107 399 F CA 1.329 59.252 58.000 -0.129 0.000 1.234 399 F CB -0.399 38.496 39.000 -0.174 0.000 1.002 399 F HN -0.031 nan 8.300 nan 0.000 0.472 400 E N -0.092 120.050 120.200 -0.096 0.000 2.153 400 E HA -0.175 4.175 4.350 -0.001 0.000 0.194 400 E C 1.026 177.475 176.600 -0.252 0.000 0.988 400 E CA 1.106 57.392 56.400 -0.190 0.000 0.811 400 E CB -0.152 29.380 29.700 -0.280 0.000 0.746 400 E HN 0.418 nan 8.360 nan 0.000 0.466 401 N N -0.292 118.189 118.700 -0.365 0.000 2.187 401 N HA 0.158 4.898 4.740 -0.001 0.000 0.212 401 N C -0.150 175.230 175.510 -0.217 0.000 1.152 401 N CA -0.017 52.813 53.050 -0.367 0.000 0.872 401 N CB 1.069 39.158 38.487 -0.664 0.000 1.025 401 N HN -0.019 nan 8.380 nan 0.000 0.514 408 K N 1.466 121.881 120.400 0.026 0.000 2.339 408 K HA 0.654 4.974 4.320 -0.001 0.000 0.264 408 K C -2.513 174.118 176.600 0.051 0.000 0.986 408 K CA -1.395 54.916 56.287 0.041 0.000 0.866 408 K CB 0.401 32.929 32.500 0.048 0.000 1.103 408 K HN -0.038 nan 8.250 nan 0.000 0.441 409 P HA 0.422 nan 4.420 nan 0.000 0.269 409 P C -0.601 176.753 177.300 0.091 0.000 1.209 409 P CA -0.247 62.889 63.100 0.060 0.000 0.776 409 P CB 0.616 32.343 31.700 0.046 0.000 0.876 410 I N 1.262 121.893 120.570 0.102 0.000 2.722 410 I HA 0.272 4.441 4.170 -0.001 0.000 0.295 410 I C -0.806 175.412 176.117 0.168 0.000 1.161 410 I CA -0.677 60.702 61.300 0.131 0.000 1.032 410 I CB 2.554 40.608 38.000 0.090 0.000 1.244 410 I HN 0.518 nan 8.210 nan 0.000 0.421 411 H N 2.695 121.800 119.070 0.058 0.000 2.771 411 H HA 0.562 5.118 4.556 -0.001 0.000 0.361 411 H C -1.393 173.965 175.328 0.051 0.000 1.108 411 H CA -0.049 56.024 56.048 0.041 0.000 1.201 411 H CB 2.045 31.824 29.762 0.028 0.000 1.681 411 H HN 0.466 nan 8.280 nan 0.000 0.534 412 T N 5.769 120.055 114.554 -0.448 0.000 2.856 412 T HA 0.538 4.888 4.350 -0.001 0.000 0.283 412 T C -0.350 174.117 174.700 -0.389 0.000 1.008 412 T CA -0.590 61.349 62.100 -0.268 0.000 0.997 412 T CB 0.679 69.467 68.868 -0.135 0.000 0.992 412 T HN 0.426 nan 8.240 nan 0.000 0.454 413 I N 2.785 123.265 120.570 -0.150 0.000 2.466 413 I HA 0.434 4.603 4.170 -0.001 0.000 0.289 413 I C -0.531 175.576 176.117 -0.017 0.000 1.026 413 I CA -0.774 60.475 61.300 -0.086 0.000 1.078 413 I CB 1.933 39.941 38.000 0.013 0.000 1.249 413 I HN 0.480 nan 8.210 nan 0.000 0.429 414 I N 6.767 127.303 120.570 -0.056 0.000 2.308 414 I HA 0.178 4.348 4.170 -0.001 0.000 0.293 414 I C -0.611 175.517 176.117 0.018 0.000 1.078 414 I CA -0.378 60.889 61.300 -0.056 0.000 1.292 414 I CB 0.821 38.649 38.000 -0.286 0.000 1.423 414 I HN 0.296 nan 8.210 nan 0.000 0.493 415 L N 7.710 129.003 121.223 0.117 0.000 2.295 415 L HA 0.373 4.712 4.340 -0.001 0.000 0.285 415 L C 0.514 177.463 176.870 0.132 0.000 1.035 415 L CA -0.102 54.797 54.840 0.099 0.000 0.806 415 L CB 0.736 42.853 42.059 0.097 0.000 1.214 415 L HN 0.607 nan 8.230 nan 0.000 0.426 416 N N 2.461 121.217 118.700 0.094 0.000 2.725 416 N HA -0.134 4.606 4.740 -0.001 0.000 0.251 416 N C -2.458 173.172 175.510 0.201 0.000 1.031 416 N CA 0.479 53.604 53.050 0.125 0.000 0.720 416 N CB -0.708 37.877 38.487 0.163 0.000 0.930 416 N HN 0.377 nan 8.380 nan 0.000 0.543 417 P HA 0.109 nan 4.420 nan 0.000 0.271 417 P C -0.676 176.657 177.300 0.056 0.000 1.220 417 P CA 0.547 63.738 63.100 0.152 0.000 0.768 417 P CB 0.397 32.103 31.700 0.011 0.000 0.848 418 H N 0.565 119.659 119.070 0.041 0.000 2.466 418 H HA 0.483 5.039 4.556 -0.000 0.000 0.338 418 H C -0.342 174.951 175.328 -0.059 0.000 1.091 418 H CA -0.745 55.275 56.048 -0.046 0.000 1.207 418 H CB 1.474 31.197 29.762 -0.064 0.000 1.466 418 H HN 0.036 nan 8.280 nan 0.000 0.493 419 V N 4.594 124.465 119.914 -0.070 0.000 2.487 419 V HA 0.211 4.331 4.120 -0.001 0.000 0.298 419 V C -0.335 175.671 176.094 -0.147 0.000 1.028 419 V CA -0.819 61.450 62.300 -0.052 0.000 0.860 419 V CB 1.198 32.974 31.823 -0.079 0.000 0.991 419 V HN 0.823 nan 8.190 nan 0.000 0.427 420 H N 5.014 124.129 119.070 0.076 0.000 2.458 420 H HA 0.532 5.087 4.556 -0.000 0.000 0.330 420 H C -0.721 174.643 175.328 0.060 0.000 1.111 420 H CA -0.496 55.593 56.048 0.068 0.000 1.245 420 H CB 2.161 31.972 29.762 0.081 0.000 1.456 420 H HN 0.426 nan 8.280 nan 0.000 0.488 421 L N 3.105 124.429 121.223 0.168 0.000 2.264 421 L HA 0.241 4.581 4.340 -0.001 0.000 0.289 421 L C 0.149 177.112 176.870 0.156 0.000 1.044 421 L CA -0.704 54.220 54.840 0.140 0.000 0.807 421 L CB 1.250 43.370 42.059 0.101 0.000 1.192 421 L HN 0.313 nan 8.230 nan 0.000 0.425 422 V N 3.140 123.155 119.914 0.168 0.000 2.326 422 V HA 0.593 4.712 4.120 -0.001 0.000 0.254 422 V C 0.578 176.758 176.094 0.143 0.000 1.022 422 V CA -0.144 62.241 62.300 0.142 0.000 1.074 422 V CB 0.115 32.019 31.823 0.135 0.000 1.305 422 V HN 1.073 nan 8.190 nan 0.000 0.506 423 G N 1.812 110.687 108.800 0.125 0.000 2.756 423 G HA2 0.028 3.987 3.960 -0.001 0.000 0.678 423 G HA3 0.028 3.987 3.960 -0.001 0.000 0.678 423 G C 0.236 175.222 174.900 0.143 0.000 1.349 423 G CA 0.358 45.528 45.100 0.116 0.000 0.847 423 G HN 0.618 nan 8.290 nan 0.000 0.548 424 D N -0.672 119.795 120.400 0.111 0.000 2.178 424 D HA 0.107 4.747 4.640 -0.001 0.000 0.202 424 D C 1.499 177.866 176.300 0.113 0.000 0.974 424 D CA 2.003 56.064 54.000 0.102 0.000 0.841 424 D CB -0.135 40.695 40.800 0.049 0.000 0.953 424 D HN 0.545 nan 8.370 nan 0.000 0.478 425 D N -0.779 119.679 120.400 0.097 0.000 2.462 425 D HA 0.512 5.152 4.640 -0.001 0.000 0.221 425 D C -0.261 176.184 176.300 0.242 0.000 1.173 425 D CA 0.340 54.325 54.000 -0.026 0.000 0.831 425 D CB 0.898 41.606 40.800 -0.152 0.000 1.001 425 D HN 0.528 nan 8.370 nan 0.000 0.499 426 A N 0.343 123.435 122.820 0.454 0.000 2.422 426 A HA 0.842 5.162 4.320 -0.001 0.000 0.302 426 A C -0.992 176.848 177.584 0.428 0.000 1.041 426 A CA -0.574 51.772 52.037 0.516 0.000 0.708 426 A CB 1.807 21.011 19.000 0.339 0.000 1.257 426 A HN 0.070 nan 8.150 nan 0.000 0.414 427 A N 0.391 123.435 122.820 0.374 0.000 2.556 427 A HA 0.856 5.175 4.320 -0.001 0.000 0.294 427 A C -0.329 177.416 177.584 0.268 0.000 1.091 427 A CA -0.025 52.126 52.037 0.190 0.000 0.704 427 A CB 0.818 19.745 19.000 -0.121 0.000 1.300 427 A HN 2.522 nan 8.150 nan 0.000 0.406 428 C N 0.309 119.761 119.300 0.253 0.000 3.080 428 C HA 0.924 5.384 4.460 -0.001 0.000 0.307 428 C C -0.703 174.466 174.990 0.299 0.000 1.311 428 C CA -0.785 58.418 59.018 0.308 0.000 1.533 428 C CB 0.606 28.500 27.740 0.256 0.000 1.970 428 C HN 1.192 nan 8.230 nan 0.000 0.467 429 I N 1.738 122.512 120.570 0.340 0.000 2.619 429 I HA 0.722 4.892 4.170 -0.001 0.000 0.292 429 I C -0.573 175.763 176.117 0.366 0.000 1.100 429 I CA -0.420 61.074 61.300 0.323 0.000 1.043 429 I CB 1.982 40.171 38.000 0.315 0.000 1.239 429 I HN 1.239 nan 8.210 nan 0.000 0.420 430 A N 6.654 129.673 122.820 0.333 0.000 2.393 430 A HA 0.860 5.180 4.320 -0.001 0.000 0.306 430 A C -1.756 175.997 177.584 0.281 0.000 1.050 430 A CA -0.348 51.809 52.037 0.199 0.000 0.724 430 A CB 1.166 20.241 19.000 0.126 0.000 1.248 430 A HN 0.800 nan 8.150 nan 0.000 0.424 431 Y N 0.333 120.686 120.300 0.089 0.000 2.624 431 Y HA 0.686 5.236 4.550 -0.000 0.000 0.334 431 Y C -0.987 174.946 175.900 0.055 0.000 1.155 431 Y CA -1.720 56.427 58.100 0.078 0.000 1.046 431 Y CB 0.743 39.243 38.460 0.066 0.000 1.316 431 Y HN 0.397 nan 8.280 nan 0.000 0.457 432 I N 2.818 123.480 120.570 0.153 0.000 2.416 432 I HA 0.278 4.448 4.170 -0.001 0.000 0.288 432 I C 0.250 176.497 176.117 0.216 0.000 1.051 432 I CA -0.164 61.194 61.300 0.096 0.000 1.375 432 I CB 1.065 39.113 38.000 0.081 0.000 1.407 432 I HN 0.735 nan 8.210 nan 0.000 0.516 433 R N 7.165 127.764 120.500 0.165 0.000 2.230 433 R HA 0.424 4.763 4.340 -0.001 0.000 0.337 433 R C -1.025 175.342 176.300 0.113 0.000 1.063 433 R CA -0.484 55.739 56.100 0.205 0.000 0.935 433 R CB 0.372 30.789 30.300 0.194 0.000 1.121 433 R HN 0.585 nan 8.270 nan 0.000 0.486 434 L N 4.025 125.307 121.223 0.098 0.000 2.331 434 L HA 0.280 4.620 4.340 -0.001 0.000 0.278 434 L C -0.151 176.767 176.870 0.080 0.000 1.106 434 L CA -0.107 54.783 54.840 0.083 0.000 0.824 434 L CB 1.777 43.882 42.059 0.077 0.000 1.142 434 L HN 0.658 nan 8.230 nan 0.000 0.443 435 T N 3.296 117.917 114.554 0.112 0.000 2.786 435 T HA 0.338 4.688 4.350 -0.001 0.000 0.283 435 T C -0.414 174.416 174.700 0.217 0.000 0.992 435 T CA -0.604 61.581 62.100 0.142 0.000 0.954 435 T CB 1.396 70.347 68.868 0.138 0.000 0.934 435 T HN 0.474 nan 8.240 nan 0.000 0.440 436 Q N 2.660 122.571 119.800 0.184 0.000 2.271 436 Q HA 0.636 4.975 4.340 -0.001 0.000 0.258 436 Q C -1.030 175.082 176.000 0.187 0.000 0.936 436 Q CA -0.858 55.021 55.803 0.126 0.000 0.909 436 Q CB 1.661 30.468 28.738 0.115 0.000 1.253 436 Q HN 0.829 nan 8.270 nan 0.000 0.440 437 Y N -1.237 119.088 120.300 0.041 0.000 2.705 437 Y HA 0.627 5.176 4.550 -0.001 0.000 0.332 437 Y C -1.481 174.433 175.900 0.022 0.000 1.221 437 Y CA -1.583 56.535 58.100 0.030 0.000 1.059 437 Y CB 1.164 39.637 38.460 0.021 0.000 1.298 437 Y HN 0.302 nan 8.280 nan 0.000 0.459 438 M N 2.861 122.578 119.600 0.196 0.000 2.336 438 M HA 0.285 4.765 4.480 -0.001 0.000 0.342 438 M C -1.108 175.317 176.300 0.209 0.000 1.128 438 M CA -0.619 54.731 55.300 0.084 0.000 1.016 438 M CB 1.282 33.923 32.600 0.069 0.000 1.665 438 M HN 0.946 nan 8.290 nan 0.000 0.445 439 D N 1.150 121.615 120.400 0.108 0.000 2.478 439 D HA 0.463 5.103 4.640 -0.001 0.000 0.263 439 D C 1.180 177.540 176.300 0.101 0.000 1.153 439 D CA -0.457 53.646 54.000 0.171 0.000 1.038 439 D CB 0.203 41.075 40.800 0.119 0.000 1.120 439 D HN 0.622 nan 8.370 nan 0.000 0.564 440 G N -0.932 107.922 108.800 0.090 0.000 2.446 440 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.217 440 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.217 440 G C 1.613 176.536 174.900 0.038 0.000 1.168 440 G CA 1.361 46.494 45.100 0.055 0.000 0.771 440 G HN 0.757 nan 8.290 nan 0.000 0.551 441 S N 0.180 115.901 115.700 0.035 0.000 2.641 441 S HA 0.355 4.825 4.470 -0.001 0.000 0.239 441 S C 1.890 176.499 174.600 0.015 0.000 0.972 441 S CA 1.192 59.405 58.200 0.021 0.000 0.954 441 S CB -0.579 62.631 63.200 0.016 0.000 0.767 441 S HN 1.710 nan 8.310 nan 0.000 0.539 442 G N -0.411 108.400 108.800 0.020 0.000 2.159 442 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.256 442 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.256 442 G C 0.103 175.004 174.900 0.002 0.000 0.977 442 G CA 0.473 45.581 45.100 0.014 0.000 0.652 442 G HN 0.501 nan 8.290 nan 0.000 0.531 443 M N 1.062 120.658 119.600 -0.008 0.000 2.578 443 M HA 0.427 4.906 4.480 -0.001 0.000 0.321 443 M C -2.410 173.846 176.300 -0.074 0.000 1.182 443 M CA -2.154 53.126 55.300 -0.033 0.000 0.965 443 M CB 2.033 34.613 32.600 -0.032 0.000 1.694 443 M HN -0.087 nan 8.290 nan 0.000 0.461 444 P HA 0.226 nan 4.420 nan 0.000 0.276 444 P C -0.984 176.181 177.300 -0.225 0.000 1.230 444 P CA -0.215 62.797 63.100 -0.147 0.000 0.776 444 P CB 0.903 32.547 31.700 -0.094 0.000 0.888 445 K N 1.147 121.288 120.400 -0.430 0.000 2.536 445 K HA 0.687 5.007 4.320 -0.001 0.000 0.269 445 K C -0.495 175.790 176.600 -0.525 0.000 0.965 445 K CA -0.655 55.338 56.287 -0.491 0.000 0.860 445 K CB 2.020 34.167 32.500 -0.588 0.000 1.423 445 K HN 0.473 nan 8.250 nan 0.000 0.438 446 T N 1.993 116.415 114.554 -0.220 0.000 2.863 446 T HA 0.713 5.063 4.350 -0.001 0.000 0.285 446 T C -0.176 174.582 174.700 0.097 0.000 1.009 446 T CA -0.820 61.260 62.100 -0.033 0.000 0.989 446 T CB 0.817 69.688 68.868 0.004 0.000 1.004 446 T HN 0.697 nan 8.240 nan 0.000 0.455 447 M N 1.457 121.177 119.600 0.201 0.000 2.704 447 M HA 0.770 5.249 4.480 -0.001 0.000 0.284 447 M C -1.450 174.920 176.300 0.117 0.000 1.275 447 M CA -1.128 54.277 55.300 0.175 0.000 0.811 447 M CB 2.267 35.007 32.600 0.234 0.000 1.741 447 M HN 0.614 nan 8.290 nan 0.000 0.458 448 Q N 0.348 120.197 119.800 0.083 0.000 2.456 448 Q HA 0.855 5.195 4.340 -0.001 0.000 0.284 448 Q C -1.793 174.234 176.000 0.044 0.000 1.061 448 Q CA -0.832 55.008 55.803 0.063 0.000 0.799 448 Q CB 2.592 31.362 28.738 0.053 0.000 1.445 448 Q HN 0.811 nan 8.270 nan 0.000 0.411 449 S N 0.072 115.792 115.700 0.034 0.000 2.541 449 S HA 0.314 4.783 4.470 -0.001 0.000 0.271 449 S C -1.596 172.989 174.600 -0.025 0.000 1.133 449 S CA -0.795 57.412 58.200 0.012 0.000 0.876 449 S CB 1.816 65.027 63.200 0.018 0.000 1.105 449 S HN 0.615 nan 8.310 nan 0.000 0.470 450 E N 1.364 121.536 120.200 -0.047 0.000 2.249 450 E HA 0.441 4.791 4.350 -0.001 0.000 0.280 450 E C -0.621 175.883 176.600 -0.159 0.000 1.016 450 E CA -0.366 55.970 56.400 -0.107 0.000 0.830 450 E CB 1.318 30.961 29.700 -0.094 0.000 1.081 450 E HN 0.449 nan 8.360 nan 0.000 0.395 451 E N 1.661 121.657 120.200 -0.340 0.000 2.275 451 E HA 0.287 4.636 4.350 -0.001 0.000 0.270 451 E C -1.533 174.822 176.600 -0.409 0.000 0.882 451 E CA -0.501 55.662 56.400 -0.395 0.000 0.758 451 E CB 1.794 31.112 29.700 -0.635 0.000 1.195 451 E HN 0.308 nan 8.360 nan 0.000 0.419 452 T N 3.775 118.277 114.554 -0.086 0.000 2.841 452 T HA 0.575 4.924 4.350 -0.001 0.000 0.283 452 T C -0.725 174.078 174.700 0.172 0.000 1.000 452 T CA -0.725 61.409 62.100 0.057 0.000 0.977 452 T CB 1.036 69.975 68.868 0.117 0.000 0.979 452 T HN 0.317 nan 8.240 nan 0.000 0.446 453 R N 1.616 122.247 120.500 0.218 0.000 2.621 453 R HA 0.657 4.997 4.340 -0.001 0.000 0.284 453 R C -1.481 174.883 176.300 0.106 0.000 0.998 453 R CA -0.803 55.375 56.100 0.130 0.000 0.895 453 R CB 2.360 32.733 30.300 0.121 0.000 1.195 453 R HN 0.361 nan 8.270 nan 0.000 0.450 454 V N 2.476 122.387 119.914 -0.004 0.000 2.435 454 V HA 0.450 4.569 4.120 -0.001 0.000 0.290 454 V C -0.855 175.184 176.094 -0.091 0.000 1.030 454 V CA -0.745 61.599 62.300 0.073 0.000 0.881 454 V CB 1.318 33.227 31.823 0.143 0.000 0.983 454 V HN 0.648 nan 8.190 nan 0.000 0.445 455 W N 2.642 124.055 121.300 0.189 0.000 2.666 455 W HA 0.683 5.343 4.660 -0.001 0.000 0.334 455 W C -0.298 176.514 176.519 0.489 0.000 1.051 455 W CA -0.405 57.099 57.345 0.265 0.000 1.224 455 W CB 1.485 30.985 29.460 0.066 0.000 1.405 455 W HN 0.643 nan 8.180 nan 0.000 0.513 456 H N 1.880 121.357 119.070 0.678 0.000 2.759 456 H HA 0.455 5.010 4.556 -0.000 0.000 0.354 456 H C -0.999 174.491 175.328 0.270 0.000 1.074 456 H CA -1.066 55.246 56.048 0.441 0.000 1.226 456 H CB 1.363 31.253 29.762 0.214 0.000 1.648 456 H HN 0.377 nan 8.280 nan 0.000 0.529 457 R N 3.188 123.289 120.500 -0.666 0.000 2.207 457 R HA 0.617 4.957 4.340 -0.001 0.000 0.334 457 R C -0.700 175.137 176.300 -0.772 0.000 1.013 457 R CA -0.449 55.109 56.100 -0.903 0.000 0.858 457 R CB 0.282 29.745 30.300 -1.394 0.000 1.094 457 R HN 0.815 nan 8.270 nan 0.000 0.457 458 R N 1.697 121.929 120.500 -0.447 0.000 2.562 458 R HA 0.337 4.676 4.340 -0.001 0.000 0.298 458 R C 0.254 176.436 176.300 -0.197 0.000 0.961 458 R CA 0.213 56.157 56.100 -0.259 0.000 0.881 458 R CB 0.121 30.367 30.300 -0.091 0.000 1.159 458 R HN 0.892 nan 8.270 nan 0.000 0.450 459 D N -0.042 120.266 120.400 -0.154 0.000 2.813 459 D HA 0.190 4.830 4.640 -0.001 0.000 0.218 459 D C 1.660 177.873 176.300 -0.145 0.000 1.240 459 D CA 2.420 56.346 54.000 -0.122 0.000 0.644 459 D CB -1.596 39.159 40.800 -0.075 0.000 0.966 459 D HN 2.442 nan 8.370 nan 0.000 0.398 460 G N -2.154 106.517 108.800 -0.215 0.000 2.284 460 G HA2 0.220 4.180 3.960 -0.001 0.000 0.247 460 G HA3 0.220 4.180 3.960 -0.001 0.000 0.247 460 G C 0.851 175.598 174.900 -0.255 0.000 1.012 460 G CA 1.563 46.530 45.100 -0.223 0.000 0.618 460 G HN 2.117 nan 8.290 nan 0.000 0.521 461 K N -0.042 120.237 120.400 -0.201 0.000 2.227 461 K HA 0.560 4.880 4.320 -0.001 0.000 0.280 461 K C -0.110 176.417 176.600 -0.122 0.000 1.041 461 K CA -0.390 55.830 56.287 -0.113 0.000 0.905 461 K CB 0.240 32.722 32.500 -0.029 0.000 1.068 461 K HN 0.473 nan 8.250 nan 0.000 0.470 462 W N 1.580 122.881 121.300 0.003 0.000 2.216 462 W HA 0.260 4.920 4.660 -0.001 0.000 0.326 462 W C 0.821 177.518 176.519 0.296 0.000 1.319 462 W CA 0.177 57.578 57.345 0.093 0.000 1.213 462 W CB 0.911 30.332 29.460 -0.064 0.000 1.171 462 W HN 0.607 nan 8.180 nan 0.000 0.557 463 Q N 1.995 122.216 119.800 0.701 0.000 2.331 463 Q HA 0.145 4.485 4.340 -0.001 0.000 0.272 463 Q C -0.851 175.305 176.000 0.260 0.000 1.062 463 Q CA -1.005 55.074 55.803 0.460 0.000 0.806 463 Q CB 2.404 31.271 28.738 0.216 0.000 1.312 463 Q HN 0.500 nan 8.270 nan 0.000 0.431 464 N N 1.310 119.861 118.700 -0.248 0.000 2.420 464 N HA 0.097 4.837 4.740 -0.001 0.000 0.262 464 N C 0.739 176.099 175.510 -0.251 0.000 1.144 464 N CA -0.137 52.495 53.050 -0.695 0.000 0.952 464 N CB 0.885 38.817 38.487 -0.924 0.000 1.081 464 N HN 0.458 nan 8.380 nan 0.000 0.480 465 V N 0.856 120.687 119.914 -0.138 0.000 3.565 465 V HA 0.286 4.406 4.120 -0.001 0.000 0.260 465 V C 0.114 176.228 176.094 0.034 0.000 1.231 465 V CA 0.530 62.819 62.300 -0.018 0.000 1.100 465 V CB -0.662 31.178 31.823 0.028 0.000 0.807 465 V HN 0.779 nan 8.190 nan 0.000 0.454 466 H N -0.034 118.976 119.070 -0.100 0.000 3.068 466 H HA 0.606 5.162 4.556 -0.001 0.000 0.342 466 H C -1.504 173.847 175.328 0.039 0.000 1.284 466 H CA -0.818 55.180 56.048 -0.083 0.000 1.181 466 H CB 2.117 31.823 29.762 -0.092 0.000 1.898 466 H HN 0.303 nan 8.280 nan 0.000 0.540 467 F N 1.036 120.445 119.950 -0.902 0.000 2.713 467 F HA 0.519 5.045 4.527 -0.000 0.000 0.311 467 F C -1.972 173.567 175.800 -0.435 0.000 1.141 467 F CA -0.783 56.923 58.000 -0.490 0.000 0.939 467 F CB 1.637 40.516 39.000 -0.202 0.000 1.325 467 F HN 0.709 nan 8.300 nan 0.000 0.453 468 H N 1.634 120.756 119.070 0.087 0.000 3.172 468 H HA 0.452 5.007 4.556 -0.001 0.000 0.322 468 H C -1.436 174.010 175.328 0.196 0.000 1.003 468 H CA -0.793 55.328 56.048 0.121 0.000 1.466 468 H CB 1.101 30.987 29.762 0.207 0.000 1.673 468 H HN 0.913 nan 8.280 nan 0.000 0.512 469 R N 3.352 124.134 120.500 0.471 0.000 2.532 469 R HA 0.492 4.832 4.340 -0.001 0.000 0.295 469 R C -1.210 175.243 176.300 0.257 0.000 0.968 469 R CA -0.475 55.799 56.100 0.290 0.000 0.916 469 R CB 1.293 31.754 30.300 0.268 0.000 1.124 469 R HN 0.659 nan 8.270 nan 0.000 0.463 470 S N 1.482 117.258 115.700 0.126 0.000 2.546 470 S HA 0.605 5.074 4.470 -0.001 0.000 0.274 470 S C -0.156 174.466 174.600 0.036 0.000 1.121 470 S CA -0.864 57.386 58.200 0.082 0.000 0.887 470 S CB 1.838 65.070 63.200 0.054 0.000 1.094 470 S HN 0.736 nan 8.310 nan 0.000 0.474 471 G N 0.000 108.819 108.800 0.031 0.000 5.446 471 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 471 G HA3 0.000 3.960 3.960 -0.001 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