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_G 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 -0.009 0.000 1.382 341 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 341 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 342 D N 0.605 121.003 120.400 -0.003 0.000 2.084 342 D HA -0.046 4.595 4.640 0.002 0.000 0.196 342 D C 2.271 178.571 176.300 0.000 0.000 0.985 342 D CA 2.545 56.546 54.000 0.002 0.000 0.826 342 D CB -0.082 40.723 40.800 0.008 0.000 0.978 342 D HN 0.709 nan 8.370 nan 0.000 0.456 343 V N 1.480 121.394 119.914 -0.001 0.000 2.287 343 V HA -0.303 3.818 4.120 0.002 0.000 0.248 343 V C 2.711 178.790 176.094 -0.025 0.000 1.053 343 V CA 3.864 66.161 62.300 -0.006 0.000 1.027 343 V CB -1.442 30.378 31.823 -0.004 0.000 0.646 343 V HN 0.339 nan 8.190 nan 0.000 0.447 344 K N 0.119 120.502 120.400 -0.029 0.000 2.044 344 K HA 0.015 4.336 4.320 0.002 0.000 0.210 344 K C 2.483 179.054 176.600 -0.049 0.000 1.049 344 K CA 2.682 58.942 56.287 -0.044 0.000 0.927 344 K CB -1.403 31.074 32.500 -0.039 0.000 0.713 344 K HN 1.326 nan 8.250 nan 0.000 0.443 345 A N 0.975 123.774 122.820 -0.035 0.000 1.898 345 A HA -0.130 4.191 4.320 0.002 0.000 0.216 345 A C 2.475 180.036 177.584 -0.039 0.000 1.181 345 A CA 1.680 53.697 52.037 -0.034 0.000 0.620 345 A CB -0.331 18.658 19.000 -0.018 0.000 0.819 345 A HN 0.582 nan 8.150 nan 0.000 0.442 346 R N -0.218 120.268 120.500 -0.023 0.000 2.096 346 R HA -0.096 4.245 4.340 0.002 0.000 0.235 346 R C 2.184 178.429 176.300 -0.091 0.000 1.127 346 R CA 1.597 57.688 56.100 -0.015 0.000 0.968 346 R CB -0.238 30.077 30.300 0.026 0.000 0.861 346 R HN 0.508 nan 8.270 nan 0.000 0.440 347 K N 0.183 120.524 120.400 -0.098 0.000 2.057 347 K HA -0.139 4.182 4.320 0.002 0.000 0.207 347 K C 2.169 178.661 176.600 -0.179 0.000 1.049 347 K CA 0.930 57.132 56.287 -0.143 0.000 0.931 347 K CB -0.027 32.404 32.500 -0.114 0.000 0.714 347 K HN 0.071 nan 8.250 nan 0.000 0.440 348 Q N 1.006 120.722 119.800 -0.140 0.000 2.197 348 Q HA -0.217 4.124 4.340 0.002 0.000 0.207 348 Q C 1.874 177.759 176.000 -0.192 0.000 0.984 348 Q CA 1.425 57.140 55.803 -0.146 0.000 0.869 348 Q CB -0.111 28.566 28.738 -0.101 0.000 0.906 348 Q HN 0.421 nan 8.270 nan 0.000 0.426 349 E N -0.405 119.677 120.200 -0.196 0.000 2.110 349 E HA -0.163 4.188 4.350 0.002 0.000 0.193 349 E C 1.755 178.071 176.600 -0.474 0.000 0.988 349 E CA 0.702 56.962 56.400 -0.234 0.000 0.804 349 E CB 0.142 29.775 29.700 -0.112 0.000 0.745 349 E HN 0.200 nan 8.360 nan 0.000 0.458 350 I N 0.831 121.046 120.570 -0.592 0.000 2.286 350 I HA -0.205 3.966 4.170 0.002 0.000 0.245 350 I C 2.323 178.074 176.117 -0.611 0.000 1.104 350 I CA 1.021 61.818 61.300 -0.839 0.000 1.397 350 I CB -0.854 36.725 38.000 -0.702 0.000 1.072 350 I HN 0.232 nan 8.210 nan 0.000 0.417 351 I N 0.626 120.966 120.570 -0.382 0.000 2.226 351 I HA -0.331 3.840 4.170 0.002 0.000 0.245 351 I C 2.803 178.753 176.117 -0.278 0.000 1.100 351 I CA 1.320 62.445 61.300 -0.292 0.000 1.374 351 I CB -0.443 37.428 38.000 -0.214 0.000 1.057 351 I HN 0.112 nan 8.210 nan 0.000 0.413 352 K N 0.373 120.614 120.400 -0.264 0.000 2.057 352 K HA -0.123 4.198 4.320 0.002 0.000 0.207 352 K C 2.011 178.476 176.600 -0.226 0.000 1.049 352 K CA 1.469 57.635 56.287 -0.202 0.000 0.931 352 K CB -0.715 31.691 32.500 -0.157 0.000 0.714 352 K HN 0.309 nan 8.250 nan 0.000 0.440 353 V N 0.848 120.540 119.914 -0.371 0.000 2.453 353 V HA -0.163 3.958 4.120 0.002 0.000 0.247 353 V C 2.275 178.211 176.094 -0.264 0.000 1.048 353 V CA 2.666 64.726 62.300 -0.399 0.000 1.049 353 V CB -0.671 30.712 31.823 -0.734 0.000 0.672 353 V HN 0.711 nan 8.190 nan 0.000 0.457 354 T N -0.183 114.197 114.554 -0.290 0.000 2.720 354 T HA -0.216 4.135 4.350 0.002 0.000 0.268 354 T C 1.673 176.354 174.700 -0.031 0.000 1.037 354 T CA 1.914 64.034 62.100 0.033 0.000 1.144 354 T CB -0.266 68.569 68.868 -0.056 0.000 0.864 354 T HN 0.623 nan 8.240 nan 0.000 0.444 355 E N 0.975 121.104 120.200 -0.120 0.000 2.110 355 E HA -0.160 4.191 4.350 0.002 0.000 0.193 355 E C 2.502 179.084 176.600 -0.030 0.000 0.988 355 E CA 0.972 57.316 56.400 -0.093 0.000 0.804 355 E CB -0.117 29.516 29.700 -0.112 0.000 0.745 355 E HN 0.592 nan 8.360 nan 0.000 0.458 356 Q N 0.184 119.975 119.800 -0.015 0.000 2.119 356 Q HA -0.145 4.196 4.340 0.002 0.000 0.201 356 Q C 2.256 178.309 176.000 0.089 0.000 0.972 356 Q CA 0.670 56.490 55.803 0.029 0.000 0.847 356 Q CB -0.068 28.683 28.738 0.022 0.000 0.903 356 Q HN 0.172 nan 8.270 nan 0.000 0.433 357 L N 1.039 122.344 121.223 0.137 0.000 1.994 357 L HA -0.192 4.150 4.340 0.002 0.000 0.208 357 L C 2.004 178.981 176.870 0.179 0.000 1.071 357 L CA 1.663 56.622 54.840 0.199 0.000 0.745 357 L CB -0.527 41.691 42.059 0.266 0.000 0.892 357 L HN 0.219 nan 8.230 nan 0.000 0.431 358 I N -0.445 120.189 120.570 0.108 0.000 2.264 358 I HA -0.294 3.877 4.170 0.002 0.000 0.248 358 I C 2.501 178.650 176.117 0.053 0.000 1.111 358 I CA 1.556 62.893 61.300 0.062 0.000 1.382 358 I CB -0.942 37.064 38.000 0.009 0.000 1.060 358 I HN 0.517 nan 8.210 nan 0.000 0.418 359 E N 0.964 121.194 120.200 0.051 0.000 2.106 359 E HA -0.171 4.180 4.350 0.002 0.000 0.192 359 E C 2.335 178.989 176.600 0.089 0.000 0.984 359 E CA 1.156 57.584 56.400 0.048 0.000 0.806 359 E CB 0.112 29.833 29.700 0.035 0.000 0.750 359 E HN 0.454 nan 8.360 nan 0.000 0.458 360 A N 1.073 123.978 122.820 0.140 0.000 1.877 360 A HA -0.190 4.132 4.320 0.002 0.000 0.216 360 A C 2.114 179.853 177.584 0.258 0.000 1.186 360 A CA 1.303 53.468 52.037 0.213 0.000 0.620 360 A CB -0.655 18.506 19.000 0.269 0.000 0.822 360 A HN 0.272 nan 8.150 nan 0.000 0.443 361 I N 0.206 120.907 120.570 0.218 0.000 2.091 361 I HA -0.321 3.850 4.170 0.002 0.000 0.239 361 I C 2.042 178.115 176.117 -0.073 0.000 1.061 361 I CA 1.600 62.922 61.300 0.037 0.000 1.317 361 I CB -0.544 37.436 38.000 -0.033 0.000 1.031 361 I HN 0.302 nan 8.210 nan 0.000 0.401 362 N N 0.947 119.635 118.700 -0.021 0.000 2.289 362 N HA -0.146 4.595 4.740 0.002 0.000 0.184 362 N C 1.328 176.835 175.510 -0.005 0.000 1.016 362 N CA 1.053 54.085 53.050 -0.030 0.000 0.872 362 N CB -0.563 37.919 38.487 -0.009 0.000 0.973 362 N HN 0.371 nan 8.380 nan 0.000 0.433 363 N N 0.000 118.724 118.700 0.040 0.000 2.412 363 N HA 0.065 4.806 4.740 0.002 0.000 0.184 363 N C 0.774 176.335 175.510 0.085 0.000 1.101 363 N CA 0.599 53.686 53.050 0.062 0.000 0.881 363 N CB 0.003 38.542 38.487 0.086 0.000 0.969 363 N HN 0.264 nan 8.380 nan 0.000 0.459 364 G N 1.143 109.989 108.800 0.077 0.000 2.249 364 G HA2 -0.265 3.696 3.960 0.002 0.000 0.273 364 G HA3 -0.265 3.696 3.960 0.002 0.000 0.273 364 G C -0.445 174.707 174.900 0.419 0.000 1.036 364 G CA 0.269 45.450 45.100 0.135 0.000 0.824 364 G HN 0.366 nan 8.290 nan 0.000 0.504 365 D N -0.616 120.045 120.400 0.435 0.000 2.479 365 D HA 0.393 5.034 4.640 0.002 0.000 0.218 365 D C 1.077 177.569 176.300 0.320 0.000 1.131 365 D CA -1.026 53.173 54.000 0.332 0.000 0.916 365 D CB -0.163 40.763 40.800 0.209 0.000 1.022 365 D HN 0.026 nan 8.370 nan 0.000 0.515 366 F N 3.392 123.356 119.950 0.023 0.000 2.186 366 F HA -0.084 4.443 4.527 0.001 0.000 0.299 366 F C 2.177 177.900 175.800 -0.127 0.000 1.090 366 F CA 1.962 59.728 58.000 -0.390 0.000 1.307 366 F CB -0.238 38.513 39.000 -0.414 0.000 1.019 366 F HN 0.465 nan 8.300 nan 0.000 0.489 367 E N 0.587 120.770 120.200 -0.028 0.000 2.058 367 E HA -0.179 4.172 4.350 0.002 0.000 0.194 367 E C 2.333 178.873 176.600 -0.101 0.000 0.997 367 E CA 1.732 58.081 56.400 -0.085 0.000 0.801 367 E CB -1.545 28.161 29.700 0.011 0.000 0.746 367 E HN 0.526 nan 8.360 nan 0.000 0.450 368 A N -0.664 122.149 122.820 -0.011 0.000 1.877 368 A HA -0.059 4.262 4.320 0.002 0.000 0.216 368 A C 2.307 179.889 177.584 -0.003 0.000 1.186 368 A CA 1.844 53.892 52.037 0.018 0.000 0.620 368 A CB -0.789 18.259 19.000 0.081 0.000 0.822 368 A HN 0.680 nan 8.150 nan 0.000 0.443 369 Y N 1.209 121.421 120.300 -0.146 0.000 2.165 369 Y HA -0.208 4.343 4.550 0.001 0.000 0.286 369 Y C 2.682 178.402 175.900 -0.301 0.000 1.155 369 Y CA 2.287 60.273 58.100 -0.190 0.000 1.164 369 Y CB -0.680 37.618 38.460 -0.270 0.000 0.978 369 Y HN 0.315 nan 8.280 nan 0.000 0.513 370 T N 0.032 114.319 114.554 -0.445 0.000 2.777 370 T HA -0.176 4.175 4.350 0.002 0.000 0.266 370 T C 2.177 176.717 174.700 -0.267 0.000 1.040 370 T CA 2.219 64.044 62.100 -0.458 0.000 1.141 370 T CB -0.433 68.127 68.868 -0.513 0.000 0.868 370 T HN 0.460 nan 8.240 nan 0.000 0.444 371 K N 1.086 121.378 120.400 -0.180 0.000 2.147 371 K HA 0.100 4.421 4.320 0.002 0.000 0.205 371 K C 1.972 178.530 176.600 -0.069 0.000 1.049 371 K CA 1.247 57.478 56.287 -0.094 0.000 0.936 371 K CB -0.924 31.546 32.500 -0.049 0.000 0.722 371 K HN 0.558 nan 8.250 nan 0.000 0.446 372 I N -0.041 120.470 120.570 -0.099 0.000 3.226 372 I HA 0.026 4.197 4.170 0.002 0.000 0.277 372 I C 0.251 176.311 176.117 -0.095 0.000 1.243 372 I CA -0.295 60.996 61.300 -0.015 0.000 1.459 372 I CB 0.310 38.333 38.000 0.039 0.000 1.093 372 I HN 0.198 nan 8.210 nan 0.000 0.453 373 C N 1.497 120.635 119.300 -0.270 0.000 2.341 373 C HA 0.230 4.691 4.460 0.002 0.000 0.338 373 C C 0.586 175.488 174.990 -0.147 0.000 1.257 373 C CA -1.073 57.769 59.018 -0.294 0.000 1.883 373 C CB 0.886 28.322 27.740 -0.506 0.000 2.334 373 C HN 0.320 nan 8.230 nan 0.000 0.524 374 D N 3.076 123.428 120.400 -0.080 0.000 2.488 374 D HA 0.020 4.661 4.640 0.002 0.000 0.238 374 D C -1.423 174.859 176.300 -0.031 0.000 1.138 374 D CA -0.663 53.323 54.000 -0.023 0.000 0.873 374 D CB 1.191 41.998 40.800 0.010 0.000 1.183 374 D HN 0.286 nan 8.370 nan 0.000 0.458 375 P HA 0.002 nan 4.420 nan 0.000 0.223 375 P C 0.761 178.076 177.300 0.024 0.000 1.144 375 P CA 0.721 63.823 63.100 0.003 0.000 0.783 375 P CB 0.227 31.931 31.700 0.007 0.000 0.771 376 G N -0.768 108.040 108.800 0.013 0.000 3.707 376 G HA2 0.199 4.160 3.960 0.002 0.000 0.286 376 G HA3 0.199 4.160 3.960 0.002 0.000 0.286 376 G C -0.056 174.849 174.900 0.009 0.000 1.112 376 G CA -0.268 44.839 45.100 0.012 0.000 0.861 376 G HN 0.170 nan 8.290 nan 0.000 0.534 377 L N 2.929 124.164 121.223 0.020 0.000 2.615 377 L HA 0.312 4.653 4.340 0.002 0.000 0.284 377 L C 0.702 177.582 176.870 0.017 0.000 1.237 377 L CA 0.418 55.270 54.840 0.019 0.000 0.905 377 L CB 0.326 42.406 42.059 0.035 0.000 1.149 377 L HN 0.147 nan 8.230 nan 0.000 0.499 378 T N 3.016 117.559 114.554 -0.020 0.000 2.888 378 T HA 0.902 5.253 4.350 0.002 0.000 0.284 378 T C -0.437 174.069 174.700 -0.323 0.000 1.017 378 T CA -0.291 61.752 62.100 -0.096 0.000 1.022 378 T CB 1.683 70.520 68.868 -0.050 0.000 1.013 378 T HN 1.015 nan 8.240 nan 0.000 0.465 379 A N 1.979 124.489 122.820 -0.516 0.000 2.449 379 A HA 0.763 5.084 4.320 0.002 0.000 0.302 379 A C -1.523 175.613 177.584 -0.748 0.000 1.048 379 A CA -0.826 50.633 52.037 -0.963 0.000 0.708 379 A CB 1.160 19.501 19.000 -1.098 0.000 1.274 379 A HN 0.693 nan 8.150 nan 0.000 0.410 380 F N 1.371 120.919 119.950 -0.671 0.000 2.444 380 F HA 0.576 5.104 4.527 0.002 0.000 0.342 380 F C 0.523 176.114 175.800 -0.349 0.000 1.121 380 F CA -0.333 57.364 58.000 -0.504 0.000 0.997 380 F CB 1.853 40.393 39.000 -0.766 0.000 1.130 380 F HN 0.744 nan 8.300 nan 0.000 0.454 381 E N 3.469 123.678 120.200 0.016 0.000 2.407 381 E HA 0.411 4.763 4.350 0.002 0.000 0.279 381 E C -2.802 173.838 176.600 0.067 0.000 1.012 381 E CA -2.114 54.345 56.400 0.099 0.000 0.800 381 E CB 1.840 31.665 29.700 0.208 0.000 1.276 381 E HN 0.093 nan 8.360 nan 0.000 0.452 382 P HA -0.187 nan 4.420 nan 0.000 0.216 382 P C 0.504 177.846 177.300 0.071 0.000 1.150 382 P CA 1.378 64.511 63.100 0.055 0.000 0.843 382 P CB 0.192 31.921 31.700 0.049 0.000 0.787 383 E N -0.501 119.760 120.200 0.102 0.000 2.208 383 E HA -0.023 4.328 4.350 0.002 0.000 0.193 383 E C 1.892 178.658 176.600 0.276 0.000 0.988 383 E CA 1.047 57.556 56.400 0.182 0.000 0.828 383 E CB -0.929 28.855 29.700 0.140 0.000 0.763 383 E HN 0.168 nan 8.360 nan 0.000 0.478 384 A N 0.574 123.458 122.820 0.107 0.000 2.252 384 A HA 0.086 4.407 4.320 0.002 0.000 0.207 384 A C 0.677 178.245 177.584 -0.028 0.000 1.194 384 A CA 0.052 52.023 52.037 -0.110 0.000 0.809 384 A CB -0.587 18.153 19.000 -0.433 0.000 0.814 384 A HN 0.307 nan 8.150 nan 0.000 0.482 385 L N -2.687 118.553 121.223 0.028 0.000 3.717 385 L HA -0.341 4.000 4.340 0.002 0.000 0.414 385 L C 1.304 178.173 176.870 -0.003 0.000 1.228 385 L CA 0.423 55.276 54.840 0.021 0.000 0.918 385 L CB -2.048 40.031 42.059 0.033 0.000 1.865 385 L HN 0.914 nan 8.230 nan 0.000 0.922 386 G N -1.864 106.928 108.800 -0.014 0.000 2.213 386 G HA2 -0.239 3.722 3.960 0.002 0.000 0.236 386 G HA3 -0.239 3.722 3.960 0.002 0.000 0.236 386 G C 0.216 175.131 174.900 0.026 0.000 0.991 386 G CA 0.235 45.318 45.100 -0.028 0.000 0.629 386 G HN 0.442 nan 8.290 nan 0.000 0.517 387 N N 0.220 118.936 118.700 0.026 0.000 2.487 387 N HA 0.507 5.249 4.740 0.002 0.000 0.292 387 N C -0.572 174.959 175.510 0.035 0.000 1.108 387 N CA -0.526 52.540 53.050 0.027 0.000 0.956 387 N CB 2.143 40.597 38.487 -0.056 0.000 1.176 387 N HN 0.211 nan 8.380 nan 0.000 0.484 388 L N 2.674 123.878 121.223 -0.032 0.000 2.315 388 L HA 0.196 4.537 4.340 0.002 0.000 0.283 388 L C -0.218 176.462 176.870 -0.317 0.000 1.089 388 L CA -0.411 54.204 54.840 -0.374 0.000 0.833 388 L CB 0.377 42.120 42.059 -0.526 0.000 1.170 388 L HN 0.307 nan 8.230 nan 0.000 0.442 389 V N 2.126 121.808 119.914 -0.386 0.000 2.716 389 V HA 0.680 4.801 4.120 0.002 0.000 0.304 389 V C -0.297 175.667 176.094 -0.216 0.000 1.053 389 V CA -0.771 61.325 62.300 -0.341 0.000 0.984 389 V CB 1.594 33.057 31.823 -0.601 0.000 1.021 389 V HN 0.870 nan 8.190 nan 0.000 0.467 390 E N 1.202 121.337 120.200 -0.107 0.000 2.272 390 E HA 0.612 4.963 4.350 0.002 0.000 0.269 390 E C 0.111 176.745 176.600 0.056 0.000 0.877 390 E CA 0.248 56.628 56.400 -0.033 0.000 0.755 390 E CB 1.760 31.432 29.700 -0.047 0.000 1.192 390 E HN 1.697 nan 8.360 nan 0.000 0.422 391 G N 2.837 111.701 108.800 0.106 0.000 2.693 391 G HA2 -0.241 3.720 3.960 0.002 0.000 0.226 391 G HA3 -0.241 3.720 3.960 0.002 0.000 0.226 391 G C 0.422 175.515 174.900 0.322 0.000 1.354 391 G CA 0.028 45.227 45.100 0.164 0.000 0.873 391 G HN 0.476 nan 8.290 nan 0.000 0.562 392 M N -0.288 119.510 119.600 0.330 0.000 2.492 392 M HA 0.125 4.606 4.480 0.002 0.000 0.255 392 M C 1.847 178.439 176.300 0.487 0.000 1.139 392 M CA 1.178 56.788 55.300 0.518 0.000 1.096 392 M CB -1.029 31.820 32.600 0.415 0.000 1.360 392 M HN 0.640 nan 8.290 nan 0.000 0.480 393 D N 0.886 121.467 120.400 0.302 0.000 2.126 393 D HA -0.240 4.401 4.640 0.002 0.000 0.190 393 D C 1.743 178.159 176.300 0.194 0.000 1.001 393 D CA 1.500 55.624 54.000 0.207 0.000 0.841 393 D CB -0.199 40.689 40.800 0.147 0.000 0.949 393 D HN 0.312 nan 8.370 nan 0.000 0.446 394 F N 0.402 120.366 119.950 0.023 0.000 2.171 394 F HA -0.178 4.351 4.527 0.003 0.000 0.300 394 F C 2.387 178.219 175.800 0.053 0.000 1.090 394 F CA 1.641 59.601 58.000 -0.067 0.000 1.293 394 F CB -0.160 38.696 39.000 -0.240 0.000 1.013 394 F HN 0.173 nan 8.300 nan 0.000 0.486 395 H N -0.435 118.903 119.070 0.447 0.000 2.436 395 H HA -0.016 4.541 4.556 0.001 0.000 0.294 395 H C 2.351 177.875 175.328 0.326 0.000 1.048 395 H CA 1.100 57.438 56.048 0.483 0.000 1.353 395 H CB -0.565 29.567 29.762 0.617 0.000 1.414 395 H HN 0.312 nan 8.280 nan 0.000 0.536 396 R N 0.774 121.358 120.500 0.140 0.000 2.103 396 R HA -0.197 4.144 4.340 0.002 0.000 0.242 396 R C 2.095 178.292 176.300 -0.171 0.000 1.142 396 R CA 1.432 57.274 56.100 -0.431 0.000 0.960 396 R CB -0.502 29.540 30.300 -0.429 0.000 0.858 396 R HN 0.188 nan 8.270 nan 0.000 0.439 397 F N 0.442 120.256 119.950 -0.227 0.000 2.126 397 F HA -0.242 4.287 4.527 0.004 0.000 0.299 397 F C 1.532 177.138 175.800 -0.324 0.000 1.096 397 F CA 1.650 59.455 58.000 -0.324 0.000 1.255 397 F CB -0.332 38.377 39.000 -0.485 0.000 0.997 397 F HN 0.034 nan 8.300 nan 0.000 0.479 398 Y N -0.937 119.399 120.300 0.060 0.000 2.181 398 Y HA -0.230 4.321 4.550 0.002 0.000 0.288 398 Y C 2.268 178.092 175.900 -0.128 0.000 1.146 398 Y CA 2.012 60.093 58.100 -0.032 0.000 1.164 398 Y CB -1.097 37.348 38.460 -0.026 0.000 0.982 398 Y HN 0.043 nan 8.280 nan 0.000 0.515 399 F N 0.127 120.038 119.950 -0.065 0.000 2.113 399 F HA -0.184 4.343 4.527 0.000 0.000 0.297 399 F C 2.284 177.975 175.800 -0.182 0.000 1.103 399 F CA 1.571 59.505 58.000 -0.110 0.000 1.248 399 F CB -0.453 38.464 39.000 -0.138 0.000 0.999 399 F HN 0.024 nan 8.300 nan 0.000 0.475 400 E N -0.352 119.790 120.200 -0.097 0.000 2.265 400 E HA -0.153 4.198 4.350 0.002 0.000 0.196 400 E C 0.866 177.310 176.600 -0.260 0.000 0.996 400 E CA 0.897 57.179 56.400 -0.196 0.000 0.832 400 E CB -0.104 29.424 29.700 -0.287 0.000 0.756 400 E HN 0.436 nan 8.360 nan 0.000 0.491 401 N N -0.804 117.685 118.700 -0.352 0.000 2.197 401 N HA 0.184 4.925 4.740 0.002 0.000 0.228 401 N C -0.495 174.883 175.510 -0.220 0.000 1.212 401 N CA 0.021 52.850 53.050 -0.367 0.000 0.883 401 N CB 1.563 39.635 38.487 -0.692 0.000 1.107 401 N HN -0.047 nan 8.380 nan 0.000 0.519 408 K N 2.107 122.524 120.400 0.027 0.000 2.268 408 K HA 0.530 4.851 4.320 0.002 0.000 0.276 408 K C -2.439 174.191 176.600 0.051 0.000 1.080 408 K CA -1.274 55.038 56.287 0.042 0.000 0.910 408 K CB -0.223 32.307 32.500 0.050 0.000 1.163 408 K HN 0.324 nan 8.250 nan 0.000 0.465 409 P HA 0.483 nan 4.420 nan 0.000 0.272 409 P C -0.521 176.832 177.300 0.088 0.000 1.230 409 P CA -0.379 62.757 63.100 0.059 0.000 0.788 409 P CB 0.706 32.434 31.700 0.047 0.000 0.949 410 I N 0.355 120.984 120.570 0.099 0.000 2.752 410 I HA 0.240 4.411 4.170 0.002 0.000 0.295 410 I C -0.905 175.309 176.117 0.160 0.000 1.219 410 I CA -0.611 60.765 61.300 0.126 0.000 1.030 410 I CB 2.495 40.546 38.000 0.084 0.000 1.259 410 I HN 0.505 nan 8.210 nan 0.000 0.423 411 H N 2.850 121.953 119.070 0.055 0.000 2.771 411 H HA 0.577 5.134 4.556 0.001 0.000 0.361 411 H C -1.309 174.048 175.328 0.048 0.000 1.108 411 H CA -0.044 56.027 56.048 0.039 0.000 1.201 411 H CB 2.018 31.796 29.762 0.026 0.000 1.681 411 H HN 0.472 nan 8.280 nan 0.000 0.534 412 T N 5.754 120.047 114.554 -0.436 0.000 2.855 412 T HA 0.517 4.869 4.350 0.002 0.000 0.281 412 T C -0.214 174.273 174.700 -0.354 0.000 1.007 412 T CA -0.596 61.351 62.100 -0.254 0.000 1.009 412 T CB 0.652 69.433 68.868 -0.144 0.000 0.983 412 T HN 0.413 nan 8.240 nan 0.000 0.455 413 I N 2.678 123.181 120.570 -0.111 0.000 2.466 413 I HA 0.431 4.602 4.170 0.002 0.000 0.289 413 I C -0.503 175.611 176.117 -0.004 0.000 1.026 413 I CA -0.842 60.428 61.300 -0.050 0.000 1.078 413 I CB 1.945 39.975 38.000 0.050 0.000 1.249 413 I HN 0.480 nan 8.210 nan 0.000 0.429 414 I N 6.708 127.249 120.570 -0.048 0.000 2.322 414 I HA 0.173 4.344 4.170 0.002 0.000 0.292 414 I C -0.611 175.520 176.117 0.022 0.000 1.060 414 I CA -0.357 60.912 61.300 -0.052 0.000 1.309 414 I CB 0.821 38.649 38.000 -0.287 0.000 1.415 414 I HN 0.287 nan 8.210 nan 0.000 0.492 415 L N 7.759 129.053 121.223 0.118 0.000 2.295 415 L HA 0.381 4.722 4.340 0.002 0.000 0.285 415 L C 0.473 177.423 176.870 0.133 0.000 1.035 415 L CA -0.097 54.803 54.840 0.101 0.000 0.806 415 L CB 0.731 42.851 42.059 0.101 0.000 1.214 415 L HN 0.627 nan 8.230 nan 0.000 0.426 416 N N 2.289 121.045 118.700 0.094 0.000 2.740 416 N HA -0.128 4.613 4.740 0.002 0.000 0.248 416 N C -2.489 173.140 175.510 0.199 0.000 1.062 416 N CA 0.514 53.639 53.050 0.125 0.000 0.704 416 N CB -0.738 37.844 38.487 0.158 0.000 0.968 416 N HN 0.385 nan 8.380 nan 0.000 0.547 417 P HA 0.151 nan 4.420 nan 0.000 0.271 417 P C -0.720 176.615 177.300 0.057 0.000 1.216 417 P CA 0.490 63.682 63.100 0.154 0.000 0.771 417 P CB 0.442 32.150 31.700 0.014 0.000 0.864 418 H N 0.355 119.447 119.070 0.036 0.000 2.505 418 H HA 0.459 5.016 4.556 0.002 0.000 0.338 418 H C -0.358 174.926 175.328 -0.074 0.000 1.057 418 H CA -0.731 55.285 56.048 -0.053 0.000 1.202 418 H CB 1.430 31.150 29.762 -0.069 0.000 1.466 418 H HN 0.031 nan 8.280 nan 0.000 0.499 419 V N 4.476 124.341 119.914 -0.081 0.000 2.495 419 V HA 0.222 4.343 4.120 0.002 0.000 0.298 419 V C -0.249 175.747 176.094 -0.162 0.000 1.031 419 V CA -0.806 61.455 62.300 -0.065 0.000 0.871 419 V CB 1.268 33.037 31.823 -0.090 0.000 0.988 419 V HN 0.811 nan 8.190 nan 0.000 0.432 420 H N 5.025 124.140 119.070 0.075 0.000 2.476 420 H HA 0.488 5.045 4.556 0.002 0.000 0.328 420 H C -0.687 174.678 175.328 0.062 0.000 1.073 420 H CA -0.469 55.621 56.048 0.070 0.000 1.229 420 H CB 2.021 31.834 29.762 0.084 0.000 1.432 420 H HN 0.434 nan 8.280 nan 0.000 0.477 421 L N 3.628 124.948 121.223 0.161 0.000 2.265 421 L HA 0.204 4.545 4.340 0.002 0.000 0.288 421 L C 0.188 177.152 176.870 0.156 0.000 1.058 421 L CA -0.662 54.260 54.840 0.136 0.000 0.809 421 L CB 1.028 43.145 42.059 0.097 0.000 1.179 421 L HN 0.318 nan 8.230 nan 0.000 0.429 422 V N 3.163 123.179 119.914 0.169 0.000 2.326 422 V HA 0.572 4.693 4.120 0.002 0.000 0.254 422 V C 0.608 176.790 176.094 0.146 0.000 1.022 422 V CA -0.214 62.173 62.300 0.145 0.000 1.074 422 V CB 0.047 31.955 31.823 0.141 0.000 1.305 422 V HN 1.076 nan 8.190 nan 0.000 0.506 423 G N 2.611 111.487 108.800 0.127 0.000 2.756 423 G HA2 -0.155 3.806 3.960 0.002 0.000 0.678 423 G HA3 -0.155 3.806 3.960 0.002 0.000 0.678 423 G C -0.001 174.986 174.900 0.145 0.000 1.349 423 G CA -0.082 45.089 45.100 0.118 0.000 0.847 423 G HN 0.456 nan 8.290 nan 0.000 0.548 424 D N -0.128 120.338 120.400 0.110 0.000 2.178 424 D HA 0.019 4.660 4.640 0.002 0.000 0.202 424 D C 1.500 177.866 176.300 0.110 0.000 0.974 424 D CA 1.564 55.624 54.000 0.100 0.000 0.841 424 D CB 0.111 40.937 40.800 0.044 0.000 0.953 424 D HN 0.459 nan 8.370 nan 0.000 0.478 425 D N -0.410 120.045 120.400 0.093 0.000 2.424 425 D HA 0.356 4.997 4.640 0.002 0.000 0.220 425 D C -0.281 176.162 176.300 0.239 0.000 1.150 425 D CA 0.060 54.043 54.000 -0.028 0.000 0.831 425 D CB 0.864 41.590 40.800 -0.124 0.000 0.981 425 D HN 0.034 nan 8.370 nan 0.000 0.500 426 A N 0.462 123.555 122.820 0.454 0.000 2.455 426 A HA 0.782 5.103 4.320 0.002 0.000 0.300 426 A C -1.092 176.754 177.584 0.437 0.000 1.040 426 A CA -0.499 51.850 52.037 0.520 0.000 0.697 426 A CB 1.991 21.200 19.000 0.349 0.000 1.265 426 A HN 0.058 nan 8.150 nan 0.000 0.407 427 A N 0.275 123.324 122.820 0.381 0.000 2.594 427 A HA 0.860 5.181 4.320 0.002 0.000 0.291 427 A C -0.352 177.398 177.584 0.277 0.000 1.105 427 A CA -0.022 52.137 52.037 0.203 0.000 0.694 427 A CB 0.792 19.745 19.000 -0.077 0.000 1.291 427 A HN 2.547 nan 8.150 nan 0.000 0.410 428 C N 0.184 119.640 119.300 0.259 0.000 2.889 428 C HA 0.919 5.381 4.460 0.002 0.000 0.307 428 C C -0.674 174.494 174.990 0.298 0.000 1.251 428 C CA -0.778 58.428 59.018 0.313 0.000 1.593 428 C CB 0.540 28.439 27.740 0.265 0.000 2.104 428 C HN 1.170 nan 8.230 nan 0.000 0.476 429 I N 2.094 122.870 120.570 0.343 0.000 2.569 429 I HA 0.717 4.888 4.170 0.002 0.000 0.290 429 I C -0.416 175.924 176.117 0.371 0.000 1.088 429 I CA -0.390 61.105 61.300 0.325 0.000 1.047 429 I CB 1.890 40.081 38.000 0.319 0.000 1.237 429 I HN 1.209 nan 8.210 nan 0.000 0.421 430 A N 6.828 129.848 122.820 0.333 0.000 2.371 430 A HA 0.872 5.193 4.320 0.002 0.000 0.311 430 A C -1.673 176.091 177.584 0.301 0.000 1.068 430 A CA -0.341 51.822 52.037 0.209 0.000 0.744 430 A CB 1.087 20.164 19.000 0.130 0.000 1.239 430 A HN 0.806 nan 8.150 nan 0.000 0.435 431 Y N 0.188 120.542 120.300 0.090 0.000 2.677 431 Y HA 0.668 5.219 4.550 0.002 0.000 0.334 431 Y C -1.079 174.855 175.900 0.057 0.000 1.196 431 Y CA -1.690 56.457 58.100 0.079 0.000 1.059 431 Y CB 0.710 39.211 38.460 0.068 0.000 1.315 431 Y HN 0.392 nan 8.280 nan 0.000 0.455 432 I N 2.804 123.482 120.570 0.179 0.000 2.371 432 I HA 0.311 4.482 4.170 0.002 0.000 0.290 432 I C 0.155 176.410 176.117 0.231 0.000 1.028 432 I CA -0.218 61.147 61.300 0.109 0.000 1.345 432 I CB 1.156 39.209 38.000 0.089 0.000 1.407 432 I HN 0.733 nan 8.210 nan 0.000 0.501 433 R N 7.204 127.805 120.500 0.168 0.000 2.233 433 R HA 0.468 4.809 4.340 0.002 0.000 0.334 433 R C -1.161 175.211 176.300 0.120 0.000 1.037 433 R CA -0.496 55.732 56.100 0.215 0.000 0.920 433 R CB 0.477 30.901 30.300 0.207 0.000 1.137 433 R HN 0.584 nan 8.270 nan 0.000 0.492 434 L N 3.903 125.191 121.223 0.108 0.000 2.305 434 L HA 0.346 4.687 4.340 0.002 0.000 0.281 434 L C -0.194 176.730 176.870 0.090 0.000 1.085 434 L CA -0.279 54.617 54.840 0.092 0.000 0.813 434 L CB 1.910 44.021 42.059 0.087 0.000 1.157 434 L HN 0.668 nan 8.230 nan 0.000 0.436 435 T N 2.835 117.459 114.554 0.118 0.000 2.809 435 T HA 0.353 4.704 4.350 0.002 0.000 0.284 435 T C -0.494 174.338 174.700 0.220 0.000 0.992 435 T CA -0.631 61.557 62.100 0.146 0.000 0.957 435 T CB 1.580 70.528 68.868 0.133 0.000 0.942 435 T HN 0.469 nan 8.240 nan 0.000 0.439 436 Q N 2.404 122.318 119.800 0.190 0.000 2.271 436 Q HA 0.646 4.987 4.340 0.002 0.000 0.258 436 Q C -1.085 175.029 176.000 0.190 0.000 0.936 436 Q CA -0.855 55.026 55.803 0.129 0.000 0.909 436 Q CB 1.589 30.393 28.738 0.109 0.000 1.253 436 Q HN 0.822 nan 8.270 nan 0.000 0.440 437 Y N -1.179 119.145 120.300 0.039 0.000 2.705 437 Y HA 0.610 5.161 4.550 0.002 0.000 0.332 437 Y C -1.487 174.426 175.900 0.021 0.000 1.221 437 Y CA -1.591 56.526 58.100 0.028 0.000 1.059 437 Y CB 1.120 39.592 38.460 0.020 0.000 1.298 437 Y HN 0.297 nan 8.280 nan 0.000 0.459 438 M N 3.092 122.802 119.600 0.183 0.000 2.238 438 M HA 0.262 4.743 4.480 0.002 0.000 0.350 438 M C -1.030 175.394 176.300 0.207 0.000 1.138 438 M CA -0.606 54.740 55.300 0.076 0.000 1.040 438 M CB 1.066 33.706 32.600 0.066 0.000 1.639 438 M HN 0.921 nan 8.290 nan 0.000 0.451 439 D N 1.357 121.815 120.400 0.097 0.000 2.432 439 D HA 0.396 5.037 4.640 0.002 0.000 0.258 439 D C 1.218 177.580 176.300 0.103 0.000 1.146 439 D CA -0.434 53.671 54.000 0.174 0.000 1.015 439 D CB 0.332 41.204 40.800 0.120 0.000 1.107 439 D HN 0.647 nan 8.370 nan 0.000 0.529 440 G N -0.630 108.227 108.800 0.095 0.000 2.469 440 G HA2 -0.290 3.671 3.960 0.002 0.000 0.219 440 G HA3 -0.290 3.671 3.960 0.002 0.000 0.219 440 G C 1.607 176.530 174.900 0.040 0.000 1.150 440 G CA 1.495 46.629 45.100 0.058 0.000 0.763 440 G HN 0.769 nan 8.290 nan 0.000 0.561 441 S N -0.024 115.698 115.700 0.036 0.000 2.595 441 S HA 0.367 4.838 4.470 0.002 0.000 0.235 441 S C 1.921 176.529 174.600 0.015 0.000 0.974 441 S CA 1.173 59.386 58.200 0.021 0.000 0.942 441 S CB -0.437 62.773 63.200 0.017 0.000 0.766 441 S HN 1.714 nan 8.310 nan 0.000 0.536 442 G N -2.683 106.128 108.800 0.019 0.000 2.175 442 G HA2 0.151 4.112 3.960 0.002 0.000 0.244 442 G HA3 0.151 4.112 3.960 0.002 0.000 0.244 442 G C 0.297 175.196 174.900 -0.000 0.000 0.982 442 G CA 0.620 45.727 45.100 0.012 0.000 0.641 442 G HN 1.520 nan 8.290 nan 0.000 0.527 443 M N 0.374 119.968 119.600 -0.011 0.000 2.598 443 M HA 0.927 5.408 4.480 0.002 0.000 0.317 443 M C -2.610 173.644 176.300 -0.078 0.000 1.201 443 M CA -1.827 53.452 55.300 -0.036 0.000 0.971 443 M CB 0.730 33.309 32.600 -0.035 0.000 1.657 443 M HN 0.052 nan 8.290 nan 0.000 0.470 444 P HA 0.539 nan 4.420 nan 0.000 0.281 444 P C -0.929 176.228 177.300 -0.238 0.000 1.252 444 P CA -0.252 62.752 63.100 -0.161 0.000 0.778 444 P CB 0.804 32.442 31.700 -0.104 0.000 0.895 445 K N 1.374 121.494 120.400 -0.468 0.000 2.443 445 K HA 0.722 5.043 4.320 0.002 0.000 0.251 445 K C -0.357 175.931 176.600 -0.521 0.000 0.972 445 K CA -0.584 55.403 56.287 -0.500 0.000 0.833 445 K CB 2.091 34.258 32.500 -0.555 0.000 1.317 445 K HN 0.470 nan 8.250 nan 0.000 0.441 446 T N 2.041 116.473 114.554 -0.204 0.000 2.863 446 T HA 0.673 5.024 4.350 0.002 0.000 0.285 446 T C -0.169 174.594 174.700 0.105 0.000 1.009 446 T CA -0.787 61.299 62.100 -0.023 0.000 0.989 446 T CB 0.809 69.682 68.868 0.008 0.000 1.004 446 T HN 0.693 nan 8.240 nan 0.000 0.455 447 M N 1.530 121.254 119.600 0.206 0.000 2.719 447 M HA 0.777 5.258 4.480 0.002 0.000 0.291 447 M C -1.373 174.998 176.300 0.118 0.000 1.264 447 M CA -1.109 54.297 55.300 0.176 0.000 0.811 447 M CB 2.227 34.964 32.600 0.229 0.000 1.756 447 M HN 0.614 nan 8.290 nan 0.000 0.464 448 Q N 0.261 120.111 119.800 0.083 0.000 2.501 448 Q HA 0.854 5.195 4.340 0.002 0.000 0.288 448 Q C -1.834 174.192 176.000 0.045 0.000 1.051 448 Q CA -0.871 54.970 55.803 0.064 0.000 0.788 448 Q CB 2.550 31.320 28.738 0.055 0.000 1.469 448 Q HN 0.822 nan 8.270 nan 0.000 0.416 449 S N 0.325 116.045 115.700 0.034 0.000 2.536 449 S HA 0.299 4.771 4.470 0.002 0.000 0.271 449 S C -1.439 173.148 174.600 -0.023 0.000 1.134 449 S CA -0.891 57.316 58.200 0.013 0.000 0.897 449 S CB 1.716 64.927 63.200 0.018 0.000 1.094 449 S HN 0.615 nan 8.310 nan 0.000 0.473 450 E N 1.364 121.538 120.200 -0.043 0.000 2.313 450 E HA 0.410 4.761 4.350 0.002 0.000 0.276 450 E C -0.457 176.050 176.600 -0.155 0.000 1.031 450 E CA -0.276 56.063 56.400 -0.101 0.000 0.857 450 E CB 0.968 30.614 29.700 -0.091 0.000 1.040 450 E HN 0.515 nan 8.360 nan 0.000 0.408 451 E N 1.524 121.526 120.200 -0.329 0.000 2.304 451 E HA 0.244 4.595 4.350 0.002 0.000 0.277 451 E C -1.615 174.735 176.600 -0.416 0.000 0.898 451 E CA -0.441 55.725 56.400 -0.389 0.000 0.764 451 E CB 1.775 31.107 29.700 -0.613 0.000 1.216 451 E HN 0.312 nan 8.360 nan 0.000 0.419 452 T N 3.811 118.312 114.554 -0.088 0.000 2.829 452 T HA 0.562 4.913 4.350 0.002 0.000 0.280 452 T C -0.679 174.123 174.700 0.171 0.000 0.999 452 T CA -0.685 61.447 62.100 0.055 0.000 0.983 452 T CB 1.028 69.965 68.868 0.114 0.000 0.968 452 T HN 0.310 nan 8.240 nan 0.000 0.446 453 R N 1.666 122.302 120.500 0.228 0.000 2.628 453 R HA 0.690 5.031 4.340 0.002 0.000 0.288 453 R C -1.412 174.959 176.300 0.118 0.000 0.980 453 R CA -0.803 55.385 56.100 0.147 0.000 0.891 453 R CB 2.330 32.722 30.300 0.154 0.000 1.188 453 R HN 0.352 nan 8.270 nan 0.000 0.450 454 V N 2.595 122.510 119.914 0.000 0.000 2.459 454 V HA 0.450 4.571 4.120 0.002 0.000 0.295 454 V C -0.941 175.108 176.094 -0.075 0.000 1.029 454 V CA -0.721 61.631 62.300 0.086 0.000 0.874 454 V CB 1.419 33.337 31.823 0.159 0.000 0.985 454 V HN 0.659 nan 8.190 nan 0.000 0.438 455 W N 2.727 124.143 121.300 0.194 0.000 2.736 455 W HA 0.678 5.338 4.660 0.001 0.000 0.335 455 W C -0.362 176.455 176.519 0.495 0.000 1.059 455 W CA -0.437 57.068 57.345 0.268 0.000 1.226 455 W CB 1.497 30.998 29.460 0.069 0.000 1.416 455 W HN 0.645 nan 8.180 nan 0.000 0.505 456 H N 1.890 121.366 119.070 0.677 0.000 2.759 456 H HA 0.445 5.002 4.556 0.002 0.000 0.354 456 H C -0.952 174.549 175.328 0.288 0.000 1.074 456 H CA -1.036 55.279 56.048 0.445 0.000 1.226 456 H CB 1.322 31.213 29.762 0.216 0.000 1.648 456 H HN 0.381 nan 8.280 nan 0.000 0.529 457 R N 3.449 123.572 120.500 -0.629 0.000 2.202 457 R HA 0.329 4.670 4.340 0.002 0.000 0.334 457 R C -0.650 175.190 176.300 -0.767 0.000 1.036 457 R CA -0.532 55.029 56.100 -0.899 0.000 0.878 457 R CB 0.353 29.787 30.300 -1.443 0.000 1.067 457 R HN 0.560 nan 8.270 nan 0.000 0.457 458 R N 4.073 124.310 120.500 -0.438 0.000 2.562 458 R HA 0.108 4.449 4.340 0.002 0.000 0.298 458 R C -0.661 175.527 176.300 -0.187 0.000 0.961 458 R CA -0.264 55.684 56.100 -0.253 0.000 0.881 458 R CB 0.601 30.857 30.300 -0.074 0.000 1.159 458 R HN 0.938 nan 8.270 nan 0.000 0.450 459 D N 2.517 122.827 120.400 -0.150 0.000 2.692 459 D HA -0.259 4.382 4.640 0.002 0.000 0.233 459 D C 0.949 177.165 176.300 -0.141 0.000 1.172 459 D CA 1.822 55.751 54.000 -0.117 0.000 0.636 459 D CB -1.130 39.627 40.800 -0.072 0.000 1.028 459 D HN 1.378 nan 8.370 nan 0.000 0.419 460 G N -0.616 108.057 108.800 -0.211 0.000 2.267 460 G HA2 -0.339 3.622 3.960 0.002 0.000 0.257 460 G HA3 -0.339 3.622 3.960 0.002 0.000 0.257 460 G C 0.295 175.044 174.900 -0.252 0.000 0.998 460 G CA 0.567 45.532 45.100 -0.224 0.000 0.620 460 G HN 0.324 nan 8.290 nan 0.000 0.529 461 K N 0.317 120.594 120.400 -0.205 0.000 2.240 461 K HA 0.366 4.687 4.320 0.002 0.000 0.271 461 K C -0.163 176.377 176.600 -0.100 0.000 1.018 461 K CA -0.912 55.308 56.287 -0.112 0.000 0.874 461 K CB 0.798 33.282 32.500 -0.026 0.000 1.098 461 K HN 0.306 nan 8.250 nan 0.000 0.458 462 W N 2.233 123.537 121.300 0.006 0.000 2.193 462 W HA 0.038 4.699 4.660 0.001 0.000 0.338 462 W C 0.760 177.455 176.519 0.292 0.000 1.310 462 W CA 0.177 57.582 57.345 0.100 0.000 1.243 462 W CB 0.564 29.996 29.460 -0.046 0.000 1.165 462 W HN 0.258 nan 8.180 nan 0.000 0.566 463 Q N 1.809 122.035 119.800 0.709 0.000 2.359 463 Q HA 0.153 4.494 4.340 0.002 0.000 0.274 463 Q C -0.937 175.220 176.000 0.262 0.000 1.074 463 Q CA -1.057 55.022 55.803 0.460 0.000 0.810 463 Q CB 2.454 31.322 28.738 0.216 0.000 1.342 463 Q HN 0.508 nan 8.270 nan 0.000 0.427 464 N N 1.089 119.619 118.700 -0.283 0.000 2.430 464 N HA 0.125 4.866 4.740 0.002 0.000 0.265 464 N C 0.705 176.059 175.510 -0.260 0.000 1.100 464 N CA -0.133 52.487 53.050 -0.717 0.000 0.961 464 N CB 0.902 38.844 38.487 -0.909 0.000 1.075 464 N HN 0.451 nan 8.380 nan 0.000 0.478 465 V N 0.786 120.614 119.914 -0.142 0.000 3.431 465 V HA 0.288 4.409 4.120 0.002 0.000 0.253 465 V C 0.108 176.224 176.094 0.038 0.000 1.184 465 V CA 0.503 62.792 62.300 -0.017 0.000 1.104 465 V CB -0.577 31.265 31.823 0.033 0.000 0.799 465 V HN 0.753 nan 8.190 nan 0.000 0.462 466 H N 0.144 119.161 119.070 -0.089 0.000 3.079 466 H HA 0.615 5.173 4.556 0.002 0.000 0.356 466 H C -1.504 173.856 175.328 0.055 0.000 1.221 466 H CA -0.997 55.012 56.048 -0.066 0.000 1.185 466 H CB 2.157 31.875 29.762 -0.074 0.000 1.882 466 H HN 0.306 nan 8.280 nan 0.000 0.543 467 F N 1.528 120.971 119.950 -0.846 0.000 2.645 467 F HA 0.522 5.050 4.527 0.002 0.000 0.310 467 F C -1.885 173.639 175.800 -0.460 0.000 1.102 467 F CA -0.813 56.886 58.000 -0.502 0.000 0.952 467 F CB 1.667 40.545 39.000 -0.203 0.000 1.326 467 F HN 0.698 nan 8.300 nan 0.000 0.456 468 H N 2.010 121.110 119.070 0.049 0.000 3.013 468 H HA 0.470 5.027 4.556 0.002 0.000 0.326 468 H C -1.368 174.072 175.328 0.188 0.000 0.973 468 H CA -0.815 55.297 56.048 0.107 0.000 1.369 468 H CB 1.065 30.948 29.762 0.202 0.000 1.598 468 H HN 0.903 nan 8.280 nan 0.000 0.518 469 R N 3.461 124.241 120.500 0.467 0.000 2.589 469 R HA 0.476 4.817 4.340 0.002 0.000 0.293 469 R C -1.291 175.166 176.300 0.263 0.000 0.963 469 R CA -0.567 55.711 56.100 0.297 0.000 0.905 469 R CB 1.338 31.799 30.300 0.268 0.000 1.144 469 R HN 0.664 nan 8.270 nan 0.000 0.459 470 S N 1.661 117.442 115.700 0.135 0.000 2.541 470 S HA 0.580 5.051 4.470 0.002 0.000 0.280 470 S C -0.003 174.619 174.600 0.037 0.000 1.112 470 S CA -0.833 57.418 58.200 0.085 0.000 0.925 470 S CB 1.872 65.105 63.200 0.055 0.000 1.067 470 S HN 0.755 nan 8.310 nan 0.000 0.479 471 G N 0.000 108.819 108.800 0.032 0.000 5.446 471 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 471 G HA3 0.000 3.961 3.960 0.002 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