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 1hkx_1_A DATA FIRST_RESID 335 DATA SEQUENCE MTTIEDEDTK VRKQEIIKVT EQLIEAISNG DFESYTKMCD PGMTAFEPEA DATA SEQUENCE LGNLVEGLDF HRFYFENLWS RNSKPVHTTI LNPHIHLMGD ESACIAYIRI DATA SEQUENCE TQYLDAGGIP RTAQSEETRV WHRRDGKWQI VHFHRSGAPS V 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 335 M HA 0.000 nan 4.480 nan 0.000 0.227 335 M C 0.000 176.303 176.300 0.005 0.000 1.140 335 M CA 0.000 55.303 55.300 0.004 0.000 0.988 335 M CB 0.000 32.603 32.600 0.005 0.000 1.302 336 T N -1.510 113.047 114.554 0.005 0.000 3.214 336 T HA 0.239 4.587 4.350 -0.003 0.000 0.264 336 T C 1.202 175.904 174.700 0.004 0.000 1.012 336 T CA 0.646 62.749 62.100 0.005 0.000 0.901 336 T CB -0.368 68.504 68.868 0.007 0.000 1.070 336 T HN 0.424 nan 8.240 nan 0.000 0.561 337 T N 2.093 116.649 114.554 0.002 0.000 2.569 337 T HA -0.031 4.318 4.350 -0.003 0.000 0.263 337 T C 0.817 175.518 174.700 0.001 0.000 1.074 337 T CA 0.919 63.019 62.100 0.001 0.000 1.176 337 T CB -0.694 68.174 68.868 0.000 0.000 0.863 337 T HN 0.433 nan 8.240 nan 0.000 0.410 338 I N 1.690 122.261 120.570 0.002 0.000 3.060 338 I HA 0.137 4.305 4.170 -0.003 0.000 0.285 338 I C 0.654 176.774 176.117 0.005 0.000 1.190 338 I CA 0.123 61.425 61.300 0.003 0.000 1.363 338 I CB -0.173 37.829 38.000 0.003 0.000 1.396 338 I HN 0.521 nan 8.210 nan 0.000 0.607 339 E N 2.304 122.507 120.200 0.006 0.000 2.393 339 E HA -0.281 4.067 4.350 -0.003 0.000 0.169 339 E C -0.350 176.255 176.600 0.008 0.000 1.591 339 E CA 0.790 57.196 56.400 0.009 0.000 0.661 339 E CB -1.097 28.610 29.700 0.011 0.000 1.097 339 E HN 0.896 nan 8.360 nan 0.000 0.356 340 D N -0.704 119.700 120.400 0.006 0.000 3.633 340 D HA -0.136 4.502 4.640 -0.003 0.000 0.526 340 D C 1.002 177.301 176.300 -0.003 0.000 0.373 340 D CA 0.476 54.478 54.000 0.003 0.000 0.958 340 D CB -0.867 39.934 40.800 0.002 0.000 1.418 340 D HN 0.094 nan 8.370 nan 0.000 0.228 341 E N 0.774 120.972 120.200 -0.002 0.000 2.358 341 E HA -0.091 4.257 4.350 -0.003 0.000 0.195 341 E C 1.066 177.663 176.600 -0.006 0.000 1.010 341 E CA 1.665 58.062 56.400 -0.006 0.000 0.856 341 E CB -0.013 29.684 29.700 -0.005 0.000 0.795 341 E HN 0.733 nan 8.360 nan 0.000 0.504 342 D N -0.697 119.702 120.400 -0.000 0.000 2.301 342 D HA -0.095 4.543 4.640 -0.003 0.000 0.206 342 D C 1.754 178.056 176.300 0.003 0.000 0.979 342 D CA 1.348 55.349 54.000 0.003 0.000 0.874 342 D CB -0.463 40.342 40.800 0.009 0.000 0.968 342 D HN 0.140 nan 8.370 nan 0.000 0.510 343 T N -1.222 113.333 114.554 0.002 0.000 2.915 343 T HA -0.129 4.220 4.350 -0.003 0.000 0.269 343 T C 1.935 176.625 174.700 -0.018 0.000 1.071 343 T CA 1.240 63.341 62.100 0.001 0.000 1.132 343 T CB -0.130 68.740 68.868 0.004 0.000 0.878 343 T HN -0.017 nan 8.240 nan 0.000 0.479 344 K N 1.690 122.077 120.400 -0.021 0.000 2.025 344 K HA -0.014 4.304 4.320 -0.003 0.000 0.207 344 K C 2.341 178.917 176.600 -0.039 0.000 1.049 344 K CA 1.752 58.019 56.287 -0.033 0.000 0.933 344 K CB -0.865 31.618 32.500 -0.028 0.000 0.714 344 K HN 0.458 nan 8.250 nan 0.000 0.438 345 V N -1.620 118.277 119.914 -0.028 0.000 2.719 345 V HA -0.007 4.111 4.120 -0.003 0.000 0.252 345 V C 2.037 178.110 176.094 -0.036 0.000 1.065 345 V CA 1.144 63.425 62.300 -0.031 0.000 1.086 345 V CB -0.510 31.302 31.823 -0.017 0.000 0.700 345 V HN 0.162 nan 8.190 nan 0.000 0.467 346 R N 0.638 121.125 120.500 -0.023 0.000 2.092 346 R HA -0.019 4.319 4.340 -0.003 0.000 0.231 346 R C 2.489 178.735 176.300 -0.091 0.000 1.119 346 R CA 1.693 57.781 56.100 -0.019 0.000 0.970 346 R CB -0.322 29.990 30.300 0.020 0.000 0.864 346 R HN 0.520 nan 8.270 nan 0.000 0.440 347 K N 0.161 120.508 120.400 -0.088 0.000 2.097 347 K HA -0.184 4.134 4.320 -0.003 0.000 0.205 347 K C 2.134 178.643 176.600 -0.152 0.000 1.050 347 K CA 1.135 57.348 56.287 -0.124 0.000 0.938 347 K CB -0.001 32.441 32.500 -0.096 0.000 0.718 347 K HN -0.021 nan 8.250 nan 0.000 0.442 348 Q N 1.709 121.436 119.800 -0.121 0.000 2.167 348 Q HA -0.200 4.138 4.340 -0.003 0.000 0.202 348 Q C 1.767 177.670 176.000 -0.162 0.000 0.970 348 Q CA 1.737 57.466 55.803 -0.124 0.000 0.855 348 Q CB -0.004 28.682 28.738 -0.087 0.000 0.911 348 Q HN 0.275 nan 8.270 nan 0.000 0.438 349 E N -0.315 119.783 120.200 -0.169 0.000 2.051 349 E HA -0.174 4.174 4.350 -0.003 0.000 0.192 349 E C 1.493 177.841 176.600 -0.420 0.000 0.991 349 E CA 1.537 57.812 56.400 -0.210 0.000 0.799 349 E CB -0.421 29.209 29.700 -0.118 0.000 0.748 349 E HN 0.412 nan 8.360 nan 0.000 0.449 350 I N 0.773 121.030 120.570 -0.521 0.000 2.286 350 I HA -0.186 3.982 4.170 -0.003 0.000 0.248 350 I C 2.247 178.060 176.117 -0.507 0.000 1.115 350 I CA 1.030 61.887 61.300 -0.739 0.000 1.392 350 I CB -0.396 37.246 38.000 -0.597 0.000 1.065 350 I HN 0.281 nan 8.210 nan 0.000 0.418 351 I N -0.029 120.355 120.570 -0.311 0.000 2.361 351 I HA -0.318 3.850 4.170 -0.003 0.000 0.251 351 I C 2.474 178.457 176.117 -0.225 0.000 1.133 351 I CA 1.189 62.353 61.300 -0.227 0.000 1.413 351 I CB -0.360 37.538 38.000 -0.170 0.000 1.073 351 I HN 0.230 nan 8.210 nan 0.000 0.424 352 K N 1.087 121.346 120.400 -0.234 0.000 2.057 352 K HA -0.151 4.167 4.320 -0.003 0.000 0.206 352 K C 2.076 178.555 176.600 -0.201 0.000 1.050 352 K CA 1.756 57.933 56.287 -0.183 0.000 0.935 352 K CB -0.001 32.409 32.500 -0.150 0.000 0.715 352 K HN 0.300 nan 8.250 nan 0.000 0.439 353 V N -1.407 118.296 119.914 -0.351 0.000 2.515 353 V HA -0.149 3.969 4.120 -0.003 0.000 0.250 353 V C 1.868 177.859 176.094 -0.172 0.000 1.058 353 V CA 2.095 64.162 62.300 -0.388 0.000 1.064 353 V CB -1.061 30.223 31.823 -0.898 0.000 0.675 353 V HN 0.239 nan 8.190 nan 0.000 0.461 354 T N 0.313 114.780 114.554 -0.144 0.000 2.777 354 T HA -0.148 4.200 4.350 -0.003 0.000 0.266 354 T C 1.830 176.545 174.700 0.025 0.000 1.040 354 T CA 2.027 64.216 62.100 0.148 0.000 1.141 354 T CB -0.287 68.613 68.868 0.054 0.000 0.868 354 T HN 0.652 nan 8.240 nan 0.000 0.444 355 E N 0.859 121.014 120.200 -0.075 0.000 2.077 355 E HA -0.143 4.206 4.350 -0.003 0.000 0.193 355 E C 2.518 179.114 176.600 -0.006 0.000 0.989 355 E CA 0.964 57.322 56.400 -0.070 0.000 0.800 355 E CB -0.059 29.587 29.700 -0.089 0.000 0.746 355 E HN 0.533 nan 8.360 nan 0.000 0.452 356 Q N 0.153 119.958 119.800 0.009 0.000 2.084 356 Q HA -0.177 4.161 4.340 -0.003 0.000 0.202 356 Q C 2.313 178.384 176.000 0.118 0.000 0.978 356 Q CA 0.997 56.831 55.803 0.051 0.000 0.844 356 Q CB -0.109 28.650 28.738 0.036 0.000 0.898 356 Q HN 0.211 nan 8.270 nan 0.000 0.426 357 L N 0.703 122.034 121.223 0.179 0.000 2.012 357 L HA -0.192 4.146 4.340 -0.003 0.000 0.210 357 L C 2.011 179.002 176.870 0.202 0.000 1.073 357 L CA 1.643 56.636 54.840 0.255 0.000 0.748 357 L CB -0.280 41.981 42.059 0.336 0.000 0.891 357 L HN 0.212 nan 8.230 nan 0.000 0.431 358 I N -0.609 120.034 120.570 0.123 0.000 2.286 358 I HA -0.288 3.880 4.170 -0.003 0.000 0.248 358 I C 2.381 178.530 176.117 0.052 0.000 1.115 358 I CA 1.434 62.773 61.300 0.066 0.000 1.392 358 I CB -0.405 37.602 38.000 0.013 0.000 1.065 358 I HN 0.399 nan 8.210 nan 0.000 0.418 359 E N 0.918 121.154 120.200 0.059 0.000 2.072 359 E HA -0.199 4.149 4.350 -0.003 0.000 0.191 359 E C 2.381 179.036 176.600 0.091 0.000 0.985 359 E CA 1.251 57.684 56.400 0.056 0.000 0.801 359 E CB -0.166 29.564 29.700 0.050 0.000 0.750 359 E HN 0.513 nan 8.360 nan 0.000 0.452 360 A N 1.325 124.234 122.820 0.149 0.000 1.877 360 A HA -0.192 4.127 4.320 -0.003 0.000 0.216 360 A C 2.187 179.909 177.584 0.231 0.000 1.186 360 A CA 1.176 53.349 52.037 0.227 0.000 0.620 360 A CB -0.643 18.543 19.000 0.310 0.000 0.822 360 A HN 0.134 nan 8.150 nan 0.000 0.443 361 I N -0.857 119.808 120.570 0.158 0.000 2.127 361 I HA -0.233 3.935 4.170 -0.003 0.000 0.241 361 I C 2.793 178.798 176.117 -0.187 0.000 1.075 361 I CA 1.635 62.875 61.300 -0.101 0.000 1.334 361 I CB -0.350 37.583 38.000 -0.111 0.000 1.040 361 I HN 0.376 nan 8.210 nan 0.000 0.405 362 S N 0.803 116.464 115.700 -0.065 0.000 2.419 362 S HA -0.131 4.337 4.470 -0.003 0.000 0.235 362 S C 1.501 176.093 174.600 -0.013 0.000 1.019 362 S CA 1.433 59.602 58.200 -0.051 0.000 0.982 362 S CB -0.282 62.910 63.200 -0.014 0.000 0.789 362 S HN 0.411 nan 8.310 nan 0.000 0.490 363 N N 0.490 119.211 118.700 0.035 0.000 2.270 363 N HA 0.191 4.929 4.740 -0.003 0.000 0.198 363 N C 1.043 176.644 175.510 0.151 0.000 1.117 363 N CA 0.720 53.817 53.050 0.078 0.000 0.845 363 N CB 0.227 38.763 38.487 0.082 0.000 0.980 363 N HN 0.458 nan 8.380 nan 0.000 0.486 364 G N 1.483 110.357 108.800 0.124 0.000 2.225 364 G HA2 -0.283 3.676 3.960 -0.003 0.000 0.267 364 G HA3 -0.283 3.676 3.960 -0.003 0.000 0.267 364 G C -0.213 175.082 174.900 0.659 0.000 1.024 364 G CA 0.392 45.695 45.100 0.338 0.000 0.784 364 G HN 0.379 nan 8.290 nan 0.000 0.507 365 D N -0.485 120.224 120.400 0.516 0.000 2.517 365 D HA 0.321 4.959 4.640 -0.003 0.000 0.220 365 D C 1.162 177.820 176.300 0.596 0.000 1.158 365 D CA -1.059 53.220 54.000 0.465 0.000 0.992 365 D CB -0.490 40.474 40.800 0.273 0.000 1.058 365 D HN 0.089 nan 8.370 nan 0.000 0.516 366 F N 2.488 122.702 119.950 0.441 0.000 2.216 366 F HA -0.128 4.399 4.527 -0.001 0.000 0.300 366 F C 1.694 177.525 175.800 0.052 0.000 1.085 366 F CA 1.271 59.244 58.000 -0.046 0.000 1.326 366 F CB 0.316 39.243 39.000 -0.121 0.000 1.027 366 F HN 0.276 nan 8.300 nan 0.000 0.497 367 E N -0.166 120.104 120.200 0.118 0.000 2.031 367 E HA -0.164 4.184 4.350 -0.003 0.000 0.193 367 E C 2.449 179.031 176.600 -0.031 0.000 0.994 367 E CA 1.779 58.181 56.400 0.003 0.000 0.800 367 E CB -0.632 29.114 29.700 0.077 0.000 0.752 367 E HN 0.236 nan 8.360 nan 0.000 0.447 368 S N -0.187 115.552 115.700 0.064 0.000 2.382 368 S HA -0.181 4.288 4.470 -0.003 0.000 0.228 368 S C 1.713 176.350 174.600 0.063 0.000 1.027 368 S CA 1.100 59.346 58.200 0.075 0.000 0.991 368 S CB -0.443 62.835 63.200 0.130 0.000 0.823 368 S HN 0.324 nan 8.310 nan 0.000 0.469 369 Y N 2.956 123.215 120.300 -0.068 0.000 2.070 369 Y HA -0.262 4.287 4.550 -0.002 0.000 0.280 369 Y C 2.934 178.686 175.900 -0.246 0.000 1.148 369 Y CA 2.047 60.072 58.100 -0.124 0.000 1.125 369 Y CB -1.230 37.097 38.460 -0.221 0.000 0.975 369 Y HN 0.413 nan 8.280 nan 0.000 0.492 370 T N -1.622 112.642 114.554 -0.483 0.000 2.803 370 T HA -0.213 4.135 4.350 -0.003 0.000 0.269 370 T C 2.001 176.541 174.700 -0.267 0.000 1.052 370 T CA 1.559 63.370 62.100 -0.481 0.000 1.136 370 T CB -0.384 68.174 68.868 -0.516 0.000 0.864 370 T HN 0.148 nan 8.240 nan 0.000 0.467 371 K N 0.874 121.170 120.400 -0.173 0.000 2.147 371 K HA 0.092 4.410 4.320 -0.003 0.000 0.205 371 K C 2.057 178.630 176.600 -0.045 0.000 1.049 371 K CA 1.211 57.452 56.287 -0.076 0.000 0.936 371 K CB -0.319 32.164 32.500 -0.029 0.000 0.722 371 K HN 0.532 nan 8.250 nan 0.000 0.446 372 M N -0.646 118.907 119.600 -0.078 0.000 2.495 372 M HA 0.013 4.492 4.480 -0.003 0.000 0.237 372 M C 0.256 176.514 176.300 -0.069 0.000 1.131 372 M CA -0.005 55.305 55.300 0.017 0.000 1.032 372 M CB 0.479 33.133 32.600 0.091 0.000 1.513 372 M HN -0.107 nan 8.290 nan 0.000 0.488 373 C N 1.034 120.199 119.300 -0.224 0.000 2.411 373 C HA 0.377 4.835 4.460 -0.003 0.000 0.330 373 C C 0.328 175.263 174.990 -0.091 0.000 1.224 373 C CA -1.544 57.339 59.018 -0.225 0.000 1.770 373 C CB 1.175 28.677 27.740 -0.397 0.000 2.297 373 C HN 0.339 nan 8.230 nan 0.000 0.507 374 D N 2.233 122.615 120.400 -0.031 0.000 2.382 374 D HA 0.120 4.759 4.640 -0.003 0.000 0.245 374 D C -1.535 174.766 176.300 0.001 0.000 1.120 374 D CA -1.184 52.822 54.000 0.011 0.000 0.890 374 D CB 1.455 42.280 40.800 0.041 0.000 1.201 374 D HN 0.208 nan 8.370 nan 0.000 0.433 375 P HA -0.038 nan 4.420 nan 0.000 0.216 375 P C 0.847 178.163 177.300 0.027 0.000 1.150 375 P CA 1.140 64.250 63.100 0.017 0.000 0.843 375 P CB 0.172 31.882 31.700 0.016 0.000 0.787 376 G N -1.315 107.494 108.800 0.015 0.000 3.440 376 G HA2 0.130 4.088 3.960 -0.003 0.000 0.263 376 G HA3 0.130 4.088 3.960 -0.003 0.000 0.263 376 G C 0.238 175.141 174.900 0.005 0.000 1.236 376 G CA -0.355 44.748 45.100 0.006 0.000 0.927 376 G HN 0.201 nan 8.290 nan 0.000 0.530 377 M N 1.289 120.905 119.600 0.028 0.000 2.251 377 M HA 0.171 4.649 4.480 -0.003 0.000 0.343 377 M C -0.490 175.831 176.300 0.035 0.000 1.245 377 M CA 0.795 56.120 55.300 0.041 0.000 1.061 377 M CB 0.617 33.255 32.600 0.064 0.000 1.723 377 M HN 0.006 nan 8.290 nan 0.000 0.449 378 T N 3.873 118.437 114.554 0.016 0.000 2.918 378 T HA 0.861 5.209 4.350 -0.003 0.000 0.286 378 T C -1.284 173.338 174.700 -0.130 0.000 1.026 378 T CA -0.552 61.518 62.100 -0.050 0.000 1.031 378 T CB 1.486 70.295 68.868 -0.098 0.000 1.046 378 T HN 0.812 nan 8.240 nan 0.000 0.479 379 A N 2.444 125.045 122.820 -0.366 0.000 2.574 379 A HA 0.779 5.097 4.320 -0.003 0.000 0.297 379 A C -1.817 175.395 177.584 -0.620 0.000 1.062 379 A CA -0.642 50.945 52.037 -0.751 0.000 0.686 379 A CB 1.131 19.463 19.000 -1.113 0.000 1.285 379 A HN 0.785 nan 8.150 nan 0.000 0.403 380 F N 1.108 120.735 119.950 -0.539 0.000 2.493 380 F HA 0.587 5.113 4.527 -0.002 0.000 0.329 380 F C 0.343 176.001 175.800 -0.237 0.000 1.126 380 F CA -0.121 57.633 58.000 -0.410 0.000 0.937 380 F CB 1.981 40.546 39.000 -0.726 0.000 1.146 380 F HN 0.817 nan 8.300 nan 0.000 0.442 381 E N 3.754 124.025 120.200 0.118 0.000 2.388 381 E HA 0.316 4.664 4.350 -0.003 0.000 0.280 381 E C -2.851 173.825 176.600 0.126 0.000 1.019 381 E CA -2.027 54.475 56.400 0.169 0.000 0.806 381 E CB 2.056 31.918 29.700 0.270 0.000 1.246 381 E HN 0.118 nan 8.360 nan 0.000 0.443 382 P HA -0.217 nan 4.420 nan 0.000 0.216 382 P C 0.450 177.811 177.300 0.101 0.000 1.154 382 P CA 1.612 64.759 63.100 0.078 0.000 0.865 382 P CB 0.151 31.885 31.700 0.057 0.000 0.789 383 E N -0.790 119.487 120.200 0.127 0.000 2.333 383 E HA -0.056 4.292 4.350 -0.003 0.000 0.198 383 E C 1.743 178.563 176.600 0.366 0.000 1.007 383 E CA 1.094 57.623 56.400 0.216 0.000 0.845 383 E CB -0.707 29.051 29.700 0.097 0.000 0.766 383 E HN 0.221 nan 8.360 nan 0.000 0.507 384 A N 0.372 123.325 122.820 0.221 0.000 2.307 384 A HA 0.182 4.500 4.320 -0.003 0.000 0.218 384 A C 0.536 178.137 177.584 0.028 0.000 1.228 384 A CA -0.244 51.815 52.037 0.037 0.000 0.857 384 A CB -0.452 18.417 19.000 -0.218 0.000 0.897 384 A HN 0.262 nan 8.150 nan 0.000 0.495 385 L N -1.665 119.600 121.223 0.070 0.000 3.739 385 L HA -0.327 4.011 4.340 -0.003 0.000 0.442 385 L C 1.279 178.154 176.870 0.009 0.000 1.241 385 L CA 0.434 55.298 54.840 0.040 0.000 0.819 385 L CB -2.264 39.822 42.059 0.046 0.000 1.679 385 L HN 0.893 nan 8.230 nan 0.000 0.889 386 G N -1.709 107.089 108.800 -0.003 0.000 2.179 386 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.260 386 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.260 386 G C 0.262 175.174 174.900 0.019 0.000 0.977 386 G CA 0.381 45.461 45.100 -0.035 0.000 0.641 386 G HN 0.526 nan 8.290 nan 0.000 0.533 387 N N -0.109 118.614 118.700 0.038 0.000 2.456 387 N HA 0.475 5.214 4.740 -0.003 0.000 0.296 387 N C -0.243 175.306 175.510 0.065 0.000 1.102 387 N CA -0.569 52.503 53.050 0.038 0.000 0.924 387 N CB 1.902 40.350 38.487 -0.064 0.000 1.186 387 N HN 0.244 nan 8.380 nan 0.000 0.492 388 L N 2.350 123.573 121.223 0.001 0.000 2.278 388 L HA 0.263 4.601 4.340 -0.003 0.000 0.287 388 L C -0.671 176.001 176.870 -0.331 0.000 1.072 388 L CA -0.471 54.152 54.840 -0.362 0.000 0.819 388 L CB 0.560 42.318 42.059 -0.501 0.000 1.176 388 L HN 0.128 nan 8.230 nan 0.000 0.435 389 V N 5.232 124.910 119.914 -0.394 0.000 2.617 389 V HA 0.374 4.492 4.120 -0.003 0.000 0.298 389 V C -0.013 175.943 176.094 -0.230 0.000 1.048 389 V CA -0.654 61.420 62.300 -0.377 0.000 0.964 389 V CB 1.878 33.312 31.823 -0.649 0.000 1.004 389 V HN 0.734 nan 8.190 nan 0.000 0.466 390 E N 1.560 121.677 120.200 -0.137 0.000 2.244 390 E HA 0.640 4.988 4.350 -0.003 0.000 0.266 390 E C 0.207 176.835 176.600 0.046 0.000 0.914 390 E CA 0.024 56.396 56.400 -0.047 0.000 0.794 390 E CB 2.083 31.751 29.700 -0.053 0.000 1.210 390 E HN 1.065 nan 8.360 nan 0.000 0.414 391 G N 0.489 109.345 108.800 0.092 0.000 2.855 391 G HA2 -0.251 3.708 3.960 -0.003 0.000 0.352 391 G HA3 -0.251 3.708 3.960 -0.003 0.000 0.352 391 G C -0.001 175.082 174.900 0.306 0.000 1.415 391 G CA -0.457 44.735 45.100 0.153 0.000 0.871 391 G HN 0.373 nan 8.290 nan 0.000 0.543 392 L N -0.031 121.392 121.223 0.333 0.000 2.554 392 L HA 0.246 4.584 4.340 -0.003 0.000 0.225 392 L C 2.221 179.412 176.870 0.534 0.000 1.104 392 L CA 1.427 56.596 54.840 0.548 0.000 0.866 392 L CB -0.068 42.225 42.059 0.390 0.000 1.047 392 L HN 0.739 nan 8.230 nan 0.000 0.468 393 D N 0.236 120.837 120.400 0.336 0.000 2.133 393 D HA -0.326 4.312 4.640 -0.003 0.000 0.195 393 D C 2.078 178.488 176.300 0.183 0.000 0.997 393 D CA 1.501 55.639 54.000 0.229 0.000 0.840 393 D CB -0.062 40.831 40.800 0.155 0.000 0.947 393 D HN 0.290 nan 8.370 nan 0.000 0.452 394 F N -0.043 119.913 119.950 0.010 0.000 2.293 394 F HA -0.129 4.396 4.527 -0.004 0.000 0.300 394 F C 2.131 177.923 175.800 -0.014 0.000 1.086 394 F CA 1.395 59.338 58.000 -0.095 0.000 1.375 394 F CB -0.032 38.828 39.000 -0.232 0.000 1.045 394 F HN 0.155 nan 8.300 nan 0.000 0.516 395 H N -0.471 118.866 119.070 0.444 0.000 2.482 395 H HA 0.015 4.569 4.556 -0.003 0.000 0.286 395 H C 2.309 177.813 175.328 0.295 0.000 1.017 395 H CA 1.017 57.363 56.048 0.497 0.000 1.322 395 H CB -0.489 29.666 29.762 0.655 0.000 1.426 395 H HN 0.304 nan 8.280 nan 0.000 0.546 396 R N 0.776 121.306 120.500 0.051 0.000 2.117 396 R HA -0.199 4.139 4.340 -0.003 0.000 0.243 396 R C 2.053 178.180 176.300 -0.290 0.000 1.143 396 R CA 1.280 57.002 56.100 -0.630 0.000 0.968 396 R CB -0.495 29.349 30.300 -0.760 0.000 0.863 396 R HN 0.157 nan 8.270 nan 0.000 0.444 397 F N 0.724 120.459 119.950 -0.358 0.000 2.065 397 F HA -0.267 4.258 4.527 -0.004 0.000 0.298 397 F C 1.435 176.929 175.800 -0.510 0.000 1.112 397 F CA 1.802 59.498 58.000 -0.506 0.000 1.212 397 F CB -0.608 37.938 39.000 -0.757 0.000 0.975 397 F HN 0.044 nan 8.300 nan 0.000 0.476 398 Y N -1.673 118.491 120.300 -0.225 0.000 2.439 398 Y HA -0.137 4.411 4.550 -0.004 0.000 0.292 398 Y C 2.124 177.775 175.900 -0.415 0.000 1.130 398 Y CA 0.940 58.838 58.100 -0.338 0.000 1.254 398 Y CB -0.750 37.636 38.460 -0.124 0.000 1.000 398 Y HN 0.045 nan 8.280 nan 0.000 0.554 399 F N 0.239 120.001 119.950 -0.313 0.000 2.074 399 F HA -0.130 4.396 4.527 -0.001 0.000 0.293 399 F C 2.452 177.695 175.800 -0.928 0.000 1.116 399 F CA 1.562 59.345 58.000 -0.361 0.000 1.212 399 F CB -0.664 38.251 39.000 -0.142 0.000 0.998 399 F HN -0.017 nan 8.300 nan 0.000 0.471 400 E N -0.100 119.714 120.200 -0.643 0.000 2.204 400 E HA -0.191 4.157 4.350 -0.003 0.000 0.195 400 E C 0.236 176.078 176.600 -1.262 0.000 0.990 400 E CA 0.969 56.815 56.400 -0.923 0.000 0.821 400 E CB -0.219 29.234 29.700 -0.411 0.000 0.750 400 E HN 0.377 nan 8.360 nan 0.000 0.477 401 N N -0.218 117.855 118.700 -1.045 0.000 2.453 401 N HA 0.224 4.962 4.740 -0.003 0.000 0.270 401 N C -1.111 173.985 175.510 -0.689 0.000 1.195 401 N CA 0.068 52.588 53.050 -0.884 0.000 0.902 401 N CB 0.843 38.732 38.487 -0.996 0.000 1.186 401 N HN -0.027 nan 8.380 nan 0.000 0.510 402 L N -0.520 120.233 121.223 -0.784 0.000 2.400 402 L HA 0.262 4.600 4.340 -0.003 0.000 0.261 402 L C -0.318 176.469 176.870 -0.139 0.000 1.554 402 L CA -0.238 54.364 54.840 -0.396 0.000 0.774 402 L CB 0.363 42.227 42.059 -0.325 0.000 0.964 402 L HN 0.370 nan 8.230 nan 0.000 0.524 403 W N -0.450 120.800 121.300 -0.083 0.000 2.699 403 W HA -0.026 4.632 4.660 -0.004 0.000 0.267 403 W C 2.154 178.649 176.519 -0.040 0.000 1.182 403 W CA 0.173 57.487 57.345 -0.052 0.000 1.453 403 W CB 0.396 29.832 29.460 -0.041 0.000 1.054 403 W HN 0.276 nan 8.180 nan 0.000 0.595 404 S N 1.036 116.861 115.700 0.209 0.000 2.423 404 S HA -0.244 4.224 4.470 -0.003 0.000 0.238 404 S C 1.400 176.053 174.600 0.088 0.000 1.028 404 S CA 1.357 59.624 58.200 0.112 0.000 1.000 404 S CB -0.467 62.769 63.200 0.060 0.000 0.797 404 S HN 0.294 nan 8.310 nan 0.000 0.487 405 R N 1.314 121.867 120.500 0.088 0.000 2.159 405 R HA -0.076 4.262 4.340 -0.003 0.000 0.237 405 R C 1.943 178.286 176.300 0.073 0.000 1.131 405 R CA 1.218 57.355 56.100 0.063 0.000 0.982 405 R CB -0.462 29.860 30.300 0.037 0.000 0.868 405 R HN 0.359 nan 8.270 nan 0.000 0.453 406 N N 0.466 119.223 118.700 0.094 0.000 2.036 406 N HA -0.235 4.503 4.740 -0.003 0.000 0.199 406 N C 1.867 177.403 175.510 0.043 0.000 1.036 406 N CA 2.362 55.447 53.050 0.059 0.000 0.870 406 N CB -0.294 38.212 38.487 0.032 0.000 1.055 406 N HN 0.268 nan 8.380 nan 0.000 0.436 407 S N -0.109 115.617 115.700 0.043 0.000 2.383 407 S HA -0.112 4.356 4.470 -0.003 0.000 0.227 407 S C 0.934 175.560 174.600 0.042 0.000 1.026 407 S CA 0.521 58.742 58.200 0.035 0.000 0.981 407 S CB -0.314 62.905 63.200 0.032 0.000 0.818 407 S HN 0.259 nan 8.310 nan 0.000 0.472 408 K N 3.685 124.115 120.400 0.051 0.000 2.402 408 K HA 0.104 4.423 4.320 -0.003 0.000 0.279 408 K C -2.773 173.867 176.600 0.066 0.000 1.082 408 K CA -1.382 54.941 56.287 0.061 0.000 1.080 408 K CB 0.037 32.576 32.500 0.065 0.000 0.899 408 K HN 0.137 nan 8.250 nan 0.000 0.469 409 P HA 0.014 nan 4.420 nan 0.000 0.271 409 P C -1.253 176.106 177.300 0.099 0.000 1.220 409 P CA -0.286 62.855 63.100 0.069 0.000 0.768 409 P CB 0.915 32.647 31.700 0.053 0.000 0.848 410 V N 3.649 123.624 119.914 0.102 0.000 2.525 410 V HA 0.328 4.446 4.120 -0.003 0.000 0.299 410 V C -0.644 175.541 176.094 0.152 0.000 1.034 410 V CA -0.490 61.884 62.300 0.123 0.000 0.863 410 V CB 1.500 33.370 31.823 0.078 0.000 0.999 410 V HN 0.556 nan 8.190 nan 0.000 0.423 411 H N 2.208 121.311 119.070 0.056 0.000 2.489 411 H HA 0.741 5.295 4.556 -0.003 0.000 0.343 411 H C -0.453 174.902 175.328 0.045 0.000 1.086 411 H CA 0.033 56.104 56.048 0.039 0.000 1.198 411 H CB 1.885 31.664 29.762 0.028 0.000 1.490 411 H HN 0.664 nan 8.280 nan 0.000 0.504 412 T N 4.307 118.553 114.554 -0.513 0.000 2.856 412 T HA 0.453 4.801 4.350 -0.003 0.000 0.283 412 T C -0.727 173.701 174.700 -0.454 0.000 1.008 412 T CA -0.648 61.250 62.100 -0.336 0.000 0.997 412 T CB 1.257 70.029 68.868 -0.159 0.000 0.992 412 T HN 0.657 nan 8.240 nan 0.000 0.454 413 T N 2.830 117.256 114.554 -0.214 0.000 2.861 413 T HA 0.561 4.910 4.350 -0.003 0.000 0.287 413 T C -0.385 174.287 174.700 -0.047 0.000 1.003 413 T CA -0.519 61.505 62.100 -0.127 0.000 0.977 413 T CB 0.836 69.682 68.868 -0.036 0.000 0.996 413 T HN 0.421 nan 8.240 nan 0.000 0.448 414 I N 3.943 124.475 120.570 -0.063 0.000 2.328 414 I HA 0.389 4.557 4.170 -0.003 0.000 0.287 414 I C -0.484 175.643 176.117 0.017 0.000 1.012 414 I CA -0.614 60.655 61.300 -0.052 0.000 1.195 414 I CB 0.848 38.699 38.000 -0.248 0.000 1.350 414 I HN 0.320 nan 8.210 nan 0.000 0.464 415 L N 5.839 127.123 121.223 0.101 0.000 2.331 415 L HA 0.411 4.749 4.340 -0.003 0.000 0.275 415 L C 0.675 177.625 176.870 0.134 0.000 1.022 415 L CA -0.813 54.083 54.840 0.092 0.000 0.812 415 L CB 1.122 43.230 42.059 0.082 0.000 1.257 415 L HN 0.631 nan 8.230 nan 0.000 0.435 416 N N 0.988 119.752 118.700 0.107 0.000 2.714 416 N HA -0.130 4.608 4.740 -0.003 0.000 0.252 416 N C -2.485 173.180 175.510 0.257 0.000 1.014 416 N CA -0.010 53.133 53.050 0.155 0.000 0.735 416 N CB -0.895 37.691 38.487 0.165 0.000 0.924 416 N HN 0.283 nan 8.380 nan 0.000 0.540 417 P HA 0.102 nan 4.420 nan 0.000 0.269 417 P C -0.738 176.616 177.300 0.090 0.000 1.209 417 P CA 0.700 63.900 63.100 0.168 0.000 0.776 417 P CB 0.418 32.135 31.700 0.028 0.000 0.876 418 H N 1.915 121.011 119.070 0.044 0.000 3.018 418 H HA 0.341 4.895 4.556 -0.003 0.000 0.334 418 H C -0.661 174.619 175.328 -0.079 0.000 0.983 418 H CA -0.484 55.535 56.048 -0.049 0.000 1.363 418 H CB 1.200 30.932 29.762 -0.049 0.000 1.668 418 H HN 0.219 nan 8.280 nan 0.000 0.513 419 I N 3.351 123.868 120.570 -0.088 0.000 2.460 419 I HA 0.173 4.341 4.170 -0.003 0.000 0.298 419 I C 0.165 176.161 176.117 -0.201 0.000 0.989 419 I CA -0.362 60.897 61.300 -0.068 0.000 1.173 419 I CB 1.163 39.127 38.000 -0.061 0.000 1.338 419 I HN 0.485 nan 8.210 nan 0.000 0.456 420 H N 6.357 125.481 119.070 0.089 0.000 2.646 420 H HA 0.484 5.038 4.556 -0.003 0.000 0.328 420 H C -0.920 174.457 175.328 0.082 0.000 0.998 420 H CA -0.557 55.542 56.048 0.086 0.000 1.225 420 H CB 1.557 31.378 29.762 0.098 0.000 1.457 420 H HN 0.329 nan 8.280 nan 0.000 0.505 421 L N 4.397 125.719 121.223 0.166 0.000 2.312 421 L HA 0.417 4.755 4.340 -0.003 0.000 0.281 421 L C 0.210 177.173 176.870 0.155 0.000 1.070 421 L CA -0.337 54.587 54.840 0.139 0.000 0.805 421 L CB 0.807 42.922 42.059 0.093 0.000 1.174 421 L HN 0.470 nan 8.230 nan 0.000 0.434 422 M N 3.258 122.959 119.600 0.168 0.000 1.956 422 M HA 0.484 4.962 4.480 -0.003 0.000 0.256 422 M C 0.113 176.506 176.300 0.155 0.000 0.869 422 M CA -0.342 55.048 55.300 0.150 0.000 0.886 422 M CB 1.710 34.403 32.600 0.154 0.000 1.739 422 M HN 0.777 nan 8.290 nan 0.000 0.381 423 G N 0.972 109.846 108.800 0.124 0.000 2.796 423 G HA2 -0.170 3.788 3.960 -0.003 0.000 0.571 423 G HA3 -0.170 3.788 3.960 -0.003 0.000 0.571 423 G C -0.301 174.677 174.900 0.130 0.000 1.370 423 G CA -0.481 44.686 45.100 0.111 0.000 0.856 423 G HN 0.683 nan 8.290 nan 0.000 0.538 424 D N 0.368 120.824 120.400 0.094 0.000 2.348 424 D HA 0.047 4.685 4.640 -0.003 0.000 0.211 424 D C 1.581 177.922 176.300 0.070 0.000 0.998 424 D CA 1.047 55.101 54.000 0.091 0.000 0.873 424 D CB 0.320 41.140 40.800 0.033 0.000 0.925 424 D HN 0.503 nan 8.370 nan 0.000 0.524 425 E N -0.063 120.161 120.200 0.039 0.000 2.538 425 E HA 0.078 4.426 4.350 -0.003 0.000 0.207 425 E C 0.182 176.849 176.600 0.111 0.000 1.002 425 E CA -0.003 56.311 56.400 -0.142 0.000 0.952 425 E CB 1.031 30.584 29.700 -0.244 0.000 1.031 425 E HN -0.054 nan 8.360 nan 0.000 0.476 426 S N 0.526 116.447 115.700 0.368 0.000 2.672 426 S HA 0.737 5.205 4.470 -0.003 0.000 0.291 426 S C -1.057 173.792 174.600 0.414 0.000 1.145 426 S CA -0.361 58.123 58.200 0.472 0.000 1.013 426 S CB 1.335 64.748 63.200 0.355 0.000 1.017 426 S HN 0.120 nan 8.310 nan 0.000 0.487 427 A N 2.508 125.576 122.820 0.414 0.000 2.515 427 A HA 0.873 5.191 4.320 -0.003 0.000 0.296 427 A C -0.926 176.836 177.584 0.296 0.000 1.094 427 A CA -0.747 51.429 52.037 0.232 0.000 0.718 427 A CB 1.506 20.466 19.000 -0.066 0.000 1.307 427 A HN 1.310 nan 8.150 nan 0.000 0.408 428 C N 1.958 121.419 119.300 0.268 0.000 2.446 428 C HA 0.776 5.235 4.460 -0.003 0.000 0.329 428 C C -1.015 174.155 174.990 0.301 0.000 1.166 428 C CA -0.437 58.758 59.018 0.294 0.000 1.341 428 C CB -0.563 27.335 27.740 0.262 0.000 1.970 428 C HN 0.863 nan 8.230 nan 0.000 0.452 429 I N 5.623 126.385 120.570 0.320 0.000 2.509 429 I HA 0.769 4.937 4.170 -0.003 0.000 0.293 429 I C -0.251 176.050 176.117 0.306 0.000 1.020 429 I CA -0.112 61.376 61.300 0.313 0.000 1.088 429 I CB 1.763 39.969 38.000 0.344 0.000 1.267 429 I HN 0.880 nan 8.210 nan 0.000 0.430 430 A N 7.018 130.006 122.820 0.280 0.000 2.356 430 A HA 0.819 5.137 4.320 -0.003 0.000 0.310 430 A C -1.603 176.104 177.584 0.206 0.000 1.075 430 A CA -0.333 51.782 52.037 0.130 0.000 0.746 430 A CB 1.020 20.073 19.000 0.088 0.000 1.221 430 A HN 0.778 nan 8.150 nan 0.000 0.443 431 Y N 0.325 120.668 120.300 0.071 0.000 2.689 431 Y HA 0.737 5.285 4.550 -0.003 0.000 0.333 431 Y C -1.121 174.802 175.900 0.038 0.000 1.208 431 Y CA -1.750 56.388 58.100 0.064 0.000 1.055 431 Y CB 0.803 39.299 38.460 0.059 0.000 1.304 431 Y HN 0.396 nan 8.280 nan 0.000 0.455 432 I N 2.729 123.421 120.570 0.202 0.000 2.353 432 I HA 0.404 4.572 4.170 -0.003 0.000 0.293 432 I C -0.135 176.125 176.117 0.238 0.000 0.992 432 I CA -0.441 60.927 61.300 0.112 0.000 1.268 432 I CB 1.377 39.429 38.000 0.086 0.000 1.387 432 I HN 0.737 nan 8.210 nan 0.000 0.478 433 R N 7.250 127.854 120.500 0.173 0.000 2.265 433 R HA 0.603 4.942 4.340 -0.003 0.000 0.328 433 R C -1.204 175.158 176.300 0.103 0.000 0.969 433 R CA -0.455 55.768 56.100 0.206 0.000 0.832 433 R CB 0.880 31.318 30.300 0.230 0.000 1.139 433 R HN 0.567 nan 8.270 nan 0.000 0.457 434 I N 3.856 124.473 120.570 0.079 0.000 2.354 434 I HA 0.263 4.431 4.170 -0.003 0.000 0.292 434 I C -0.338 175.811 176.117 0.052 0.000 0.989 434 I CA -0.668 60.670 61.300 0.064 0.000 1.188 434 I CB 2.274 40.308 38.000 0.057 0.000 1.342 434 I HN 0.567 nan 8.210 nan 0.000 0.457 435 T N 5.675 120.283 114.554 0.090 0.000 2.792 435 T HA 0.361 4.710 4.350 -0.003 0.000 0.280 435 T C -0.484 174.339 174.700 0.205 0.000 0.990 435 T CA -0.670 61.504 62.100 0.123 0.000 0.960 435 T CB 1.399 70.340 68.868 0.121 0.000 0.939 435 T HN 0.468 nan 8.240 nan 0.000 0.439 436 Q N 2.653 122.560 119.800 0.178 0.000 2.347 436 Q HA 0.556 4.894 4.340 -0.003 0.000 0.262 436 Q C -1.129 174.981 176.000 0.182 0.000 0.980 436 Q CA -0.832 55.047 55.803 0.127 0.000 0.867 436 Q CB 1.360 30.170 28.738 0.120 0.000 1.242 436 Q HN 0.824 nan 8.270 nan 0.000 0.453 437 Y N 0.019 120.341 120.300 0.036 0.000 2.638 437 Y HA 0.695 5.243 4.550 -0.003 0.000 0.339 437 Y C -1.129 174.784 175.900 0.022 0.000 1.084 437 Y CA -1.320 56.797 58.100 0.028 0.000 1.068 437 Y CB 1.036 39.506 38.460 0.017 0.000 1.294 437 Y HN 0.351 nan 8.280 nan 0.000 0.480 438 L N 0.008 121.288 121.223 0.095 0.000 2.994 438 L HA 0.547 4.885 4.340 -0.003 0.000 0.198 438 L C -0.396 176.537 176.870 0.104 0.000 1.530 438 L CA -0.265 54.581 54.840 0.010 0.000 1.565 438 L CB 0.848 42.931 42.059 0.040 0.000 2.470 438 L HN 0.893 nan 8.230 nan 0.000 0.564 439 D N -1.975 118.474 120.400 0.081 0.000 4.991 439 D HA 0.315 4.953 4.640 -0.003 0.000 0.326 439 D C -1.614 174.727 176.300 0.068 0.000 1.824 439 D CA 0.042 54.112 54.000 0.117 0.000 0.989 439 D CB 0.475 41.356 40.800 0.135 0.000 1.588 439 D HN 0.451 nan 8.370 nan 0.000 0.697 440 A N -0.799 122.053 122.820 0.053 0.000 2.292 440 A HA 0.613 4.931 4.320 -0.003 0.000 0.319 440 A C 0.829 178.428 177.584 0.024 0.000 1.206 440 A CA 0.661 52.720 52.037 0.036 0.000 0.835 440 A CB 0.674 19.694 19.000 0.033 0.000 1.164 440 A HN 1.238 nan 8.150 nan 0.000 0.505 441 G N 1.098 109.909 108.800 0.018 0.000 2.175 441 G HA2 0.158 4.116 3.960 -0.003 0.000 0.244 441 G HA3 0.158 4.116 3.960 -0.003 0.000 0.244 441 G C 1.543 176.447 174.900 0.007 0.000 0.982 441 G CA 0.783 45.889 45.100 0.011 0.000 0.641 441 G HN 2.753 nan 8.290 nan 0.000 0.527 442 G N -0.389 108.418 108.800 0.012 0.000 2.249 442 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.273 442 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.273 442 G C 0.335 175.229 174.900 -0.010 0.000 1.036 442 G CA 0.426 45.530 45.100 0.007 0.000 0.824 442 G HN 1.423 nan 8.290 nan 0.000 0.504 443 I N 0.946 121.507 120.570 -0.015 0.000 2.471 443 I HA 0.204 4.372 4.170 -0.003 0.000 0.286 443 I C -1.874 174.188 176.117 -0.092 0.000 1.079 443 I CA -1.976 59.300 61.300 -0.041 0.000 1.398 443 I CB 1.111 39.092 38.000 -0.032 0.000 1.403 443 I HN -0.085 nan 8.210 nan 0.000 0.530 444 P HA 0.348 nan 4.420 nan 0.000 0.282 444 P C -0.910 176.250 177.300 -0.233 0.000 1.262 444 P CA -0.307 62.694 63.100 -0.164 0.000 0.773 444 P CB 0.691 32.331 31.700 -0.100 0.000 0.879 445 R N 1.613 121.843 120.500 -0.451 0.000 2.867 445 R HA 0.717 5.055 4.340 -0.003 0.000 0.268 445 R C -0.699 175.308 176.300 -0.488 0.000 1.014 445 R CA -0.706 55.120 56.100 -0.456 0.000 0.946 445 R CB 2.138 32.156 30.300 -0.470 0.000 1.208 445 R HN 0.262 nan 8.270 nan 0.000 0.477 446 T N 0.711 115.155 114.554 -0.184 0.000 2.861 446 T HA 0.632 4.980 4.350 -0.003 0.000 0.287 446 T C -1.053 173.716 174.700 0.115 0.000 1.003 446 T CA -0.654 61.436 62.100 -0.017 0.000 0.977 446 T CB 1.839 70.707 68.868 -0.000 0.000 0.996 446 T HN 0.657 nan 8.240 nan 0.000 0.448 447 A N 2.686 125.631 122.820 0.208 0.000 2.365 447 A HA 0.810 5.128 4.320 -0.003 0.000 0.318 447 A C -0.682 176.965 177.584 0.105 0.000 1.091 447 A CA -0.746 51.396 52.037 0.175 0.000 0.763 447 A CB 1.647 20.773 19.000 0.210 0.000 1.248 447 A HN 0.725 nan 8.150 nan 0.000 0.442 448 Q N 0.643 120.486 119.800 0.071 0.000 2.377 448 Q HA 0.707 5.045 4.340 -0.003 0.000 0.271 448 Q C -0.979 175.042 176.000 0.035 0.000 1.077 448 Q CA -0.481 55.353 55.803 0.051 0.000 0.820 448 Q CB 1.869 30.631 28.738 0.041 0.000 1.347 448 Q HN 1.102 nan 8.270 nan 0.000 0.444 449 S N 1.601 117.316 115.700 0.026 0.000 2.535 449 S HA 0.467 4.935 4.470 -0.003 0.000 0.272 449 S C -1.496 173.086 174.600 -0.030 0.000 1.149 449 S CA -1.021 57.182 58.200 0.004 0.000 0.888 449 S CB 1.632 64.838 63.200 0.011 0.000 1.110 449 S HN 0.583 nan 8.310 nan 0.000 0.463 450 E N 1.482 121.644 120.200 -0.063 0.000 2.200 450 E HA 0.523 4.871 4.350 -0.003 0.000 0.283 450 E C -0.544 175.940 176.600 -0.193 0.000 1.015 450 E CA -0.333 55.990 56.400 -0.128 0.000 0.819 450 E CB 0.959 30.589 29.700 -0.118 0.000 1.081 450 E HN 0.628 nan 8.360 nan 0.000 0.397 451 E N 1.545 121.515 120.200 -0.384 0.000 2.266 451 E HA 0.497 4.845 4.350 -0.003 0.000 0.268 451 E C -0.858 175.472 176.600 -0.451 0.000 0.879 451 E CA -0.889 55.255 56.400 -0.426 0.000 0.762 451 E CB 2.246 31.606 29.700 -0.567 0.000 1.199 451 E HN 0.262 nan 8.360 nan 0.000 0.422 452 T N 2.517 116.968 114.554 -0.171 0.000 2.812 452 T HA 0.423 4.771 4.350 -0.003 0.000 0.282 452 T C -0.605 174.108 174.700 0.022 0.000 0.990 452 T CA -0.869 61.202 62.100 -0.049 0.000 0.960 452 T CB 0.815 69.693 68.868 0.017 0.000 0.948 452 T HN 0.141 nan 8.240 nan 0.000 0.438 453 R N 2.373 122.909 120.500 0.060 0.000 2.480 453 R HA 0.571 4.909 4.340 -0.003 0.000 0.306 453 R C -1.242 175.021 176.300 -0.062 0.000 0.958 453 R CA -0.696 55.374 56.100 -0.050 0.000 0.861 453 R CB 2.017 32.277 30.300 -0.067 0.000 1.171 453 R HN 0.388 nan 8.270 nan 0.000 0.445 454 V N 3.694 123.543 119.914 -0.109 0.000 2.347 454 V HA 0.354 4.472 4.120 -0.003 0.000 0.280 454 V C -0.636 175.438 176.094 -0.034 0.000 1.021 454 V CA -0.772 61.553 62.300 0.040 0.000 0.847 454 V CB 0.895 32.811 31.823 0.154 0.000 0.990 454 V HN 0.591 nan 8.190 nan 0.000 0.444 455 W N 3.551 124.969 121.300 0.198 0.000 2.496 455 W HA 0.564 5.221 4.660 -0.006 0.000 0.327 455 W C 0.186 177.012 176.519 0.511 0.000 1.086 455 W CA -0.345 57.173 57.345 0.289 0.000 1.222 455 W CB 0.821 30.339 29.460 0.097 0.000 1.304 455 W HN 0.523 nan 8.180 nan 0.000 0.547 456 H N 2.753 122.240 119.070 0.695 0.000 2.689 456 H HA 0.373 4.926 4.556 -0.003 0.000 0.346 456 H C -0.750 174.737 175.328 0.265 0.000 1.037 456 H CA -1.211 55.104 56.048 0.445 0.000 1.234 456 H CB 1.387 31.285 29.762 0.227 0.000 1.572 456 H HN 0.351 nan 8.280 nan 0.000 0.524 457 R N 3.714 123.838 120.500 -0.626 0.000 2.248 457 R HA 0.155 4.493 4.340 -0.003 0.000 0.328 457 R C -0.640 175.275 176.300 -0.641 0.000 1.067 457 R CA -0.245 55.295 56.100 -0.933 0.000 0.924 457 R CB 0.084 29.584 30.300 -1.335 0.000 1.013 457 R HN 0.602 nan 8.270 nan 0.000 0.454 458 R N 3.803 124.098 120.500 -0.342 0.000 2.476 458 R HA 0.175 4.513 4.340 -0.003 0.000 0.305 458 R C -0.947 175.266 176.300 -0.145 0.000 0.965 458 R CA -0.370 55.626 56.100 -0.173 0.000 0.867 458 R CB 0.880 31.175 30.300 -0.009 0.000 1.176 458 R HN 0.780 nan 8.270 nan 0.000 0.447 459 D N 3.875 124.197 120.400 -0.131 0.000 2.686 459 D HA -0.225 4.413 4.640 -0.003 0.000 0.235 459 D C 0.782 177.009 176.300 -0.121 0.000 1.160 459 D CA 1.843 55.782 54.000 -0.102 0.000 0.645 459 D CB -0.864 39.901 40.800 -0.058 0.000 1.039 459 D HN 1.080 nan 8.370 nan 0.000 0.423 460 G N -0.134 108.556 108.800 -0.184 0.000 2.527 460 G HA2 -0.332 3.626 3.960 -0.003 0.000 0.218 460 G HA3 -0.332 3.626 3.960 -0.003 0.000 0.218 460 G C 0.268 175.032 174.900 -0.227 0.000 1.177 460 G CA 0.549 45.539 45.100 -0.183 0.000 0.695 460 G HN 0.714 nan 8.290 nan 0.000 0.517 461 K N -0.175 120.122 120.400 -0.173 0.000 2.123 461 K HA 0.590 4.908 4.320 -0.003 0.000 0.259 461 K C -0.614 175.913 176.600 -0.121 0.000 0.960 461 K CA -1.134 55.084 56.287 -0.115 0.000 0.872 461 K CB 1.461 33.959 32.500 -0.003 0.000 1.079 461 K HN 0.210 nan 8.250 nan 0.000 0.440 462 W N 1.823 123.127 121.300 0.006 0.000 2.238 462 W HA 0.173 4.834 4.660 0.002 0.000 0.321 462 W C 0.087 176.798 176.519 0.321 0.000 1.293 462 W CA -0.065 57.341 57.345 0.103 0.000 1.204 462 W CB 0.984 30.372 29.460 -0.120 0.000 1.167 462 W HN 0.414 nan 8.180 nan 0.000 0.553 463 Q N 2.906 123.119 119.800 0.689 0.000 2.397 463 Q HA 0.455 4.793 4.340 -0.003 0.000 0.275 463 Q C -0.679 175.515 176.000 0.324 0.000 1.090 463 Q CA -1.168 54.911 55.803 0.460 0.000 0.809 463 Q CB 2.700 31.573 28.738 0.225 0.000 1.362 463 Q HN 0.375 nan 8.270 nan 0.000 0.431 464 I N 1.817 122.326 120.570 -0.102 0.000 2.471 464 I HA -0.011 4.157 4.170 -0.003 0.000 0.286 464 I C 0.815 176.878 176.117 -0.090 0.000 1.079 464 I CA 0.103 61.178 61.300 -0.375 0.000 1.398 464 I CB 1.239 38.893 38.000 -0.578 0.000 1.403 464 I HN 0.482 nan 8.210 nan 0.000 0.530 465 V N 6.070 125.974 119.914 -0.017 0.000 3.431 465 V HA 0.095 4.213 4.120 -0.003 0.000 0.253 465 V C -0.293 175.857 176.094 0.093 0.000 1.184 465 V CA 0.684 63.013 62.300 0.048 0.000 1.104 465 V CB -0.070 31.796 31.823 0.072 0.000 0.799 465 V HN 0.880 nan 8.190 nan 0.000 0.462 466 H N -0.339 118.709 119.070 -0.038 0.000 3.094 466 H HA 0.482 5.036 4.556 -0.004 0.000 0.335 466 H C -1.457 173.915 175.328 0.073 0.000 1.254 466 H CA -1.019 55.007 56.048 -0.037 0.000 1.240 466 H CB 1.502 31.226 29.762 -0.063 0.000 1.936 466 H HN 0.120 nan 8.280 nan 0.000 0.536 467 F N 2.078 121.555 119.950 -0.789 0.000 2.619 467 F HA 0.543 5.068 4.527 -0.004 0.000 0.308 467 F C -1.843 173.659 175.800 -0.497 0.000 1.097 467 F CA -0.750 56.921 58.000 -0.549 0.000 0.953 467 F CB 1.644 40.491 39.000 -0.255 0.000 1.287 467 F HN 0.706 nan 8.300 nan 0.000 0.446 468 H N 2.796 121.823 119.070 -0.073 0.000 2.823 468 H HA 0.510 5.064 4.556 -0.003 0.000 0.332 468 H C -1.332 174.076 175.328 0.134 0.000 0.980 468 H CA -0.932 55.133 56.048 0.028 0.000 1.286 468 H CB 1.134 30.946 29.762 0.083 0.000 1.541 468 H HN 0.805 nan 8.280 nan 0.000 0.521 469 R N 3.895 124.679 120.500 0.472 0.000 2.494 469 R HA 0.416 4.754 4.340 -0.003 0.000 0.305 469 R C -1.177 175.253 176.300 0.218 0.000 0.959 469 R CA -0.455 55.807 56.100 0.270 0.000 0.864 469 R CB 2.029 32.499 30.300 0.284 0.000 1.159 469 R HN 0.572 nan 8.270 nan 0.000 0.446 470 S N 0.219 115.961 115.700 0.070 0.000 2.638 470 S HA 0.762 5.230 4.470 -0.003 0.000 0.302 470 S C -0.959 173.649 174.600 0.014 0.000 1.096 470 S CA -0.040 58.180 58.200 0.033 0.000 0.953 470 S CB 1.922 65.096 63.200 -0.044 0.000 1.107 470 S HN 0.877 nan 8.310 nan 0.000 0.503 471 G N 0.706 109.513 108.800 0.012 0.000 3.421 471 G HA2 0.132 4.090 3.960 -0.003 0.000 0.656 471 G HA3 0.132 4.090 3.960 -0.003 0.000 0.656 471 G C 0.655 175.568 174.900 0.022 0.000 1.007 471 G CA -0.116 44.991 45.100 0.012 0.000 0.811 471 G HN 1.276 nan 8.290 nan 0.000 0.433 472 A N 3.511 126.344 122.820 0.022 0.000 2.225 472 A HA 0.029 4.347 4.320 -0.003 0.000 0.222 472 A C 0.113 177.706 177.584 0.015 0.000 1.170 472 A CA 2.024 54.075 52.037 0.024 0.000 0.672 472 A CB -1.009 18.004 19.000 0.023 0.000 0.802 472 A HN 0.661 nan 8.150 nan 0.000 0.481 473 P HA 0.134 nan 4.420 nan 0.000 0.269 473 P C 0.352 177.634 177.300 -0.031 0.000 1.211 473 P CA 0.172 63.266 63.100 -0.009 0.000 0.781 473 P CB 0.515 32.218 31.700 0.006 0.000 0.877 474 S N -0.182 115.471 115.700 -0.078 0.000 2.624 474 S HA 0.661 5.130 4.470 -0.003 0.000 0.263 474 S C 0.424 174.960 174.600 -0.106 0.000 1.287 474 S CA 0.158 58.284 58.200 -0.122 0.000 0.990 474 S CB 0.293 63.389 63.200 -0.172 0.000 0.950 474 S HN 0.577 nan 8.310 nan 0.000 0.561 475 V N 0.000 119.837 119.914 -0.128 0.000 2.409 475 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 475 V CA 0.000 nan 62.300 nan 0.000 1.235 475 V CB 0.000 nan 31.823 nan 0.000 1.184 475 V HN 0.000 nan 8.190 nan 0.000 0.556