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 3h3r_1_B DATA FIRST_RESID 364 DATA SEQUENCE THRFVQKVEE MVQNHMTYSL QDVGGDANWQ LVVEEGEMKV YRREVEENGI DATA SEQUENCE VLDPLKATHA VKGVTGHEVC NYFWNVDVRN DWETTIENFH VVETLADNAI DATA SEQUENCE IIYQTHKRVW PASQRDVLYL SVIRKIPALT ENDPETWIVC NFSVDHDSAP DATA SEQUENCE LNNRCVRAKI NVAMICQTLV SPPEGNQEIS RDNILCKITY VANVNPGGWA DATA SEQUENCE PASVLRAVAK REYPKFLKRF TSYVQEKTAG KPILF 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 364 T HA 0.000 nan 4.350 nan 0.000 0.228 364 T C 0.000 174.691 174.700 -0.015 0.000 1.109 364 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 364 T CB 0.000 68.845 68.868 -0.039 0.000 0.612 365 H N 0.488 119.611 119.070 0.088 0.000 2.597 365 H HA 0.625 4.112 4.556 -1.781 0.000 0.370 365 H C 1.723 177.097 175.328 0.077 0.000 1.281 365 H CA -0.235 55.874 56.048 0.103 0.000 1.422 365 H CB 0.546 30.406 29.762 0.164 0.000 1.524 365 H HN 0.913 nan 8.280 nan 0.000 0.607 366 R N 0.063 120.683 120.500 0.200 0.000 2.285 366 R HA -0.037 3.235 4.340 -1.780 0.000 0.213 366 R C -0.021 176.233 176.300 -0.077 0.000 1.068 366 R CA 1.152 57.230 56.100 -0.037 0.000 1.004 366 R CB -0.210 29.967 30.300 -0.205 0.000 0.873 366 R HN 0.478 nan 8.270 nan 0.000 0.467 367 F N 1.194 121.407 119.950 0.438 0.000 2.641 367 F HA 0.114 3.578 4.527 -1.773 0.000 0.302 367 F C 1.924 177.908 175.800 0.305 0.000 1.098 367 F CA -0.464 57.772 58.000 0.393 0.000 1.318 367 F CB 0.745 40.015 39.000 0.450 0.000 1.035 367 F HN -0.134 nan 8.300 nan 0.000 0.551 368 V N -1.935 118.045 119.914 0.109 0.000 2.427 368 V HA -0.266 2.786 4.120 -1.780 0.000 0.248 368 V C 1.964 178.114 176.094 0.093 0.000 1.051 368 V CA 1.704 63.995 62.300 -0.015 0.000 1.048 368 V CB -0.920 30.762 31.823 -0.234 0.000 0.666 368 V HN 0.346 nan 8.190 nan 0.000 0.456 369 Q N 0.483 120.330 119.800 0.079 0.000 2.079 369 Q HA -0.198 3.074 4.340 -1.780 0.000 0.200 369 Q C 2.343 178.397 176.000 0.089 0.000 0.974 369 Q CA 1.939 57.781 55.803 0.064 0.000 0.840 369 Q CB -0.266 28.495 28.738 0.038 0.000 0.898 369 Q HN 0.632 nan 8.270 nan 0.000 0.430 370 K N 0.630 121.126 120.400 0.160 0.000 2.026 370 K HA -0.129 3.123 4.320 -1.780 0.000 0.208 370 K C 1.828 178.448 176.600 0.032 0.000 1.048 370 K CA 1.179 57.530 56.287 0.107 0.000 0.929 370 K CB -0.496 32.178 32.500 0.291 0.000 0.713 370 K HN 0.013 nan 8.250 nan 0.000 0.439 371 V N 1.615 121.682 119.914 0.255 0.000 2.287 371 V HA -0.245 2.807 4.120 -1.780 0.000 0.248 371 V C 2.384 178.560 176.094 0.136 0.000 1.053 371 V CA 2.136 64.612 62.300 0.294 0.000 1.027 371 V CB -0.482 31.589 31.823 0.413 0.000 0.646 371 V HN 0.407 nan 8.190 nan 0.000 0.447 372 E N -0.278 119.983 120.200 0.101 0.000 2.110 372 E HA -0.242 3.040 4.350 -1.780 0.000 0.193 372 E C 2.288 178.905 176.600 0.029 0.000 0.988 372 E CA 1.423 57.857 56.400 0.058 0.000 0.804 372 E CB -0.142 29.580 29.700 0.037 0.000 0.745 372 E HN 0.777 nan 8.360 nan 0.000 0.458 373 E N 0.018 120.221 120.200 0.005 0.000 2.106 373 E HA -0.157 3.125 4.350 -1.780 0.000 0.192 373 E C 1.936 178.511 176.600 -0.042 0.000 0.984 373 E CA 0.730 57.118 56.400 -0.019 0.000 0.806 373 E CB 0.115 29.795 29.700 -0.033 0.000 0.750 373 E HN 0.081 nan 8.360 nan 0.000 0.458 374 M N 0.581 120.128 119.600 -0.088 0.000 2.156 374 M HA -0.094 3.318 4.480 -1.780 0.000 0.264 374 M C 2.465 178.837 176.300 0.119 0.000 1.067 374 M CA 0.761 56.014 55.300 -0.079 0.000 1.131 374 M CB -0.814 31.626 32.600 -0.267 0.000 1.368 374 M HN 0.077 nan 8.290 nan 0.000 0.416 375 V N 0.792 120.785 119.914 0.133 0.000 2.287 375 V HA -0.292 2.760 4.120 -1.780 0.000 0.248 375 V C 2.559 178.717 176.094 0.108 0.000 1.053 375 V CA 2.250 64.642 62.300 0.154 0.000 1.027 375 V CB -0.906 30.980 31.823 0.105 0.000 0.646 375 V HN 0.489 nan 8.190 nan 0.000 0.447 376 Q N 0.550 120.382 119.800 0.053 0.000 2.119 376 Q HA -0.163 3.108 4.340 -1.780 0.000 0.201 376 Q C 1.885 177.897 176.000 0.018 0.000 0.972 376 Q CA 1.942 57.758 55.803 0.020 0.000 0.847 376 Q CB -0.404 28.335 28.738 0.001 0.000 0.903 376 Q HN 0.606 nan 8.270 nan 0.000 0.433 377 N N -0.255 118.465 118.700 0.033 0.000 2.244 377 N HA -0.139 3.533 4.740 -1.780 0.000 0.183 377 N C 1.495 177.045 175.510 0.066 0.000 1.016 377 N CA 1.286 54.389 53.050 0.090 0.000 0.866 377 N CB -0.306 38.187 38.487 0.009 0.000 0.980 377 N HN 0.438 nan 8.380 nan 0.000 0.430 378 H N -0.059 119.067 119.070 0.093 0.000 2.363 378 H HA 0.084 3.580 4.556 -1.766 0.000 0.301 378 H C 1.764 177.110 175.328 0.030 0.000 1.074 378 H CA 0.877 56.969 56.048 0.074 0.000 1.354 378 H CB 0.157 29.952 29.762 0.055 0.000 1.397 378 H HN 0.152 nan 8.280 nan 0.000 0.516 379 M N 0.061 119.728 119.600 0.112 0.000 2.229 379 M HA -0.089 3.323 4.480 -1.780 0.000 0.264 379 M C 2.056 178.320 176.300 -0.061 0.000 1.063 379 M CA 1.029 56.342 55.300 0.022 0.000 1.114 379 M CB -0.963 31.636 32.600 -0.002 0.000 1.387 379 M HN 0.129 nan 8.290 nan 0.000 0.420 380 T N -0.966 113.505 114.554 -0.138 0.000 2.894 380 T HA -0.052 3.230 4.350 -1.780 0.000 0.258 380 T C 1.480 175.905 174.700 -0.458 0.000 1.043 380 T CA 1.151 63.027 62.100 -0.373 0.000 1.141 380 T CB -0.110 68.381 68.868 -0.628 0.000 0.873 380 T HN 0.343 nan 8.240 nan 0.000 0.449 381 Y N 0.217 120.498 120.300 -0.032 0.000 2.535 381 Y HA 0.307 3.785 4.550 -1.788 0.000 0.266 381 Y C 2.631 178.513 175.900 -0.030 0.000 1.088 381 Y CA -0.115 57.963 58.100 -0.036 0.000 1.285 381 Y CB 0.308 38.739 38.460 -0.048 0.000 1.166 381 Y HN 0.033 nan 8.280 nan 0.000 0.525 382 S N 0.265 116.052 115.700 0.146 0.000 2.562 382 S HA 0.077 3.479 4.470 -1.780 0.000 0.221 382 S C 1.356 175.963 174.600 0.011 0.000 0.975 382 S CA 0.591 58.860 58.200 0.115 0.000 0.918 382 S CB -0.140 63.214 63.200 0.258 0.000 0.772 382 S HN 0.333 nan 8.310 nan 0.000 0.531 383 L N 1.103 122.320 121.223 -0.010 0.000 2.628 383 L HA 0.218 3.489 4.340 -1.780 0.000 0.229 383 L C 0.331 177.149 176.870 -0.086 0.000 1.137 383 L CA 0.059 54.871 54.840 -0.047 0.000 0.909 383 L CB -0.159 41.880 42.059 -0.033 0.000 1.137 383 L HN 0.216 nan 8.230 nan 0.000 0.470 384 Q N 0.979 120.718 119.800 -0.102 0.000 2.332 384 Q HA 0.020 3.291 4.340 -1.780 0.000 0.263 384 Q C -0.043 175.823 176.000 -0.224 0.000 0.979 384 Q CA -0.207 55.518 55.803 -0.131 0.000 0.885 384 Q CB 1.123 29.808 28.738 -0.088 0.000 1.218 384 Q HN 0.008 nan 8.270 nan 0.000 0.405 385 D N 2.532 122.812 120.400 -0.199 0.000 2.348 385 D HA -0.012 3.559 4.640 -1.780 0.000 0.259 385 D C 0.753 176.837 176.300 -0.358 0.000 1.296 385 D CA -0.150 53.703 54.000 -0.244 0.000 0.931 385 D CB 0.964 41.675 40.800 -0.148 0.000 1.067 385 D HN 0.432 nan 8.370 nan 0.000 0.503 386 V N 2.365 121.908 119.914 -0.618 0.000 3.306 386 V HA 0.156 3.208 4.120 -1.780 0.000 0.264 386 V C 2.080 177.819 176.094 -0.592 0.000 1.149 386 V CA 1.072 62.874 62.300 -0.829 0.000 1.143 386 V CB -0.418 30.505 31.823 -1.500 0.000 0.767 386 V HN 0.465 nan 8.190 nan 0.000 0.476 387 G N 1.258 109.782 108.800 -0.460 0.000 2.450 387 G HA2 -0.077 2.815 3.960 -1.780 0.000 0.220 387 G HA3 -0.077 2.815 3.960 -1.780 0.000 0.220 387 G C 1.382 176.279 174.900 -0.005 0.000 1.130 387 G CA 0.791 45.849 45.100 -0.069 0.000 0.760 387 G HN 0.758 nan 8.290 nan 0.000 0.557 388 G N -0.888 107.876 108.800 -0.061 0.000 3.042 388 G HA2 0.144 3.036 3.960 -1.780 0.000 0.212 388 G HA3 0.144 3.036 3.960 -1.780 0.000 0.212 388 G C -0.055 174.844 174.900 -0.001 0.000 1.166 388 G CA 0.076 45.166 45.100 -0.017 0.000 0.767 388 G HN 0.309 nan 8.290 nan 0.000 0.546 389 D N 0.938 121.329 120.400 -0.015 0.000 2.396 389 D HA 0.475 4.047 4.640 -1.780 0.000 0.225 389 D C 1.260 177.660 176.300 0.167 0.000 1.121 389 D CA -0.378 53.661 54.000 0.066 0.000 0.853 389 D CB 1.457 42.286 40.800 0.047 0.000 1.043 389 D HN -0.006 nan 8.370 nan 0.000 0.500 390 A N 3.982 126.879 122.820 0.128 0.000 2.209 390 A HA -0.084 3.167 4.320 -1.780 0.000 0.212 390 A C 1.574 179.230 177.584 0.121 0.000 1.158 390 A CA 0.553 52.659 52.037 0.115 0.000 0.742 390 A CB -0.336 18.707 19.000 0.071 0.000 0.790 390 A HN 0.634 nan 8.150 nan 0.000 0.472 391 N N -1.896 116.897 118.700 0.155 0.000 2.467 391 N HA 0.049 3.720 4.740 -1.780 0.000 0.184 391 N C -0.409 175.102 175.510 0.002 0.000 1.106 391 N CA 0.177 53.261 53.050 0.057 0.000 0.892 391 N CB 0.103 38.597 38.487 0.013 0.000 0.969 391 N HN 0.636 nan 8.380 nan 0.000 0.454 392 W N 0.815 122.126 121.300 0.018 0.000 2.578 392 W HA 0.452 4.023 4.660 -1.814 0.000 0.346 392 W C -0.060 176.519 176.519 0.100 0.000 1.075 392 W CA -0.645 56.728 57.345 0.048 0.000 1.233 392 W CB 0.966 30.438 29.460 0.019 0.000 1.358 392 W HN -0.236 nan 8.180 nan 0.000 0.574 393 Q N 2.503 122.513 119.800 0.351 0.000 2.330 393 Q HA 0.390 3.662 4.340 -1.780 0.000 0.269 393 Q C -1.341 174.813 176.000 0.256 0.000 1.022 393 Q CA -1.083 54.861 55.803 0.235 0.000 0.796 393 Q CB 1.619 30.418 28.738 0.102 0.000 1.271 393 Q HN 0.496 nan 8.270 nan 0.000 0.450 394 L N 6.273 127.590 121.223 0.156 0.000 2.485 394 L HA 0.096 3.368 4.340 -1.780 0.000 0.279 394 L C 0.245 177.054 176.870 -0.102 0.000 1.124 394 L CA 0.601 55.352 54.840 -0.149 0.000 0.888 394 L CB 0.973 42.877 42.059 -0.258 0.000 1.217 394 L HN 0.695 nan 8.230 nan 0.000 0.464 395 V N 3.425 123.282 119.914 -0.095 0.000 3.263 395 V HA 0.351 3.403 4.120 -1.780 0.000 0.248 395 V C 0.475 176.536 176.094 -0.055 0.000 1.145 395 V CA 0.283 62.558 62.300 -0.043 0.000 1.107 395 V CB 0.254 32.078 31.823 0.002 0.000 0.797 395 V HN 0.392 nan 8.190 nan 0.000 0.467 396 V N 0.948 120.806 119.914 -0.092 0.000 2.733 396 V HA 0.607 3.659 4.120 -1.780 0.000 0.306 396 V C -1.042 174.976 176.094 -0.128 0.000 1.084 396 V CA -0.439 61.814 62.300 -0.078 0.000 0.905 396 V CB 2.069 33.871 31.823 -0.036 0.000 1.010 396 V HN 0.561 nan 8.190 nan 0.000 0.424 397 E N 3.203 123.339 120.200 -0.108 0.000 2.292 397 E HA 0.692 3.974 4.350 -1.780 0.000 0.272 397 E C -1.370 175.174 176.600 -0.093 0.000 0.881 397 E CA -0.548 55.779 56.400 -0.122 0.000 0.754 397 E CB 2.401 32.031 29.700 -0.118 0.000 1.201 397 E HN 0.810 nan 8.360 nan 0.000 0.425 398 E N 3.668 123.803 120.200 -0.109 0.000 2.343 398 E HA 0.438 3.720 4.350 -1.780 0.000 0.288 398 E C 0.080 176.623 176.600 -0.096 0.000 0.907 398 E CA 0.109 56.457 56.400 -0.086 0.000 0.792 398 E CB 1.009 30.664 29.700 -0.076 0.000 1.275 398 E HN 0.819 nan 8.360 nan 0.000 0.402 399 G N 4.156 112.922 108.800 -0.056 0.000 2.583 399 G HA2 -0.350 2.542 3.960 -1.780 0.000 0.292 399 G HA3 -0.350 2.542 3.960 -1.780 0.000 0.292 399 G C 0.567 175.443 174.900 -0.039 0.000 1.203 399 G CA 0.462 45.542 45.100 -0.033 0.000 0.987 399 G HN 0.622 nan 8.290 nan 0.000 0.554 400 E N 0.450 120.649 120.200 -0.001 0.000 2.482 400 E HA 0.086 3.368 4.350 -1.780 0.000 0.196 400 E C 1.533 178.082 176.600 -0.085 0.000 1.047 400 E CA 0.439 56.861 56.400 0.037 0.000 0.869 400 E CB 0.020 29.843 29.700 0.205 0.000 0.836 400 E HN 0.535 nan 8.360 nan 0.000 0.520 401 M N 1.464 120.856 119.600 -0.347 0.000 2.144 401 M HA 0.161 3.573 4.480 -1.780 0.000 0.356 401 M C -0.859 175.301 176.300 -0.233 0.000 1.217 401 M CA -0.001 55.005 55.300 -0.489 0.000 1.087 401 M CB 0.530 32.689 32.600 -0.736 0.000 1.609 401 M HN -0.319 nan 8.290 nan 0.000 0.467 402 K N 4.117 124.423 120.400 -0.156 0.000 2.378 402 K HA 0.679 3.931 4.320 -1.780 0.000 0.252 402 K C -1.613 174.872 176.600 -0.191 0.000 0.931 402 K CA -0.910 55.252 56.287 -0.209 0.000 0.794 402 K CB 2.742 35.111 32.500 -0.219 0.000 1.181 402 K HN 0.474 nan 8.250 nan 0.000 0.425 403 V N 3.469 123.214 119.914 -0.282 0.000 2.531 403 V HA 0.450 3.502 4.120 -1.780 0.000 0.301 403 V C -1.272 174.734 176.094 -0.145 0.000 1.034 403 V CA -0.852 61.396 62.300 -0.086 0.000 0.865 403 V CB 0.871 32.690 31.823 -0.006 0.000 0.995 403 V HN 0.648 nan 8.190 nan 0.000 0.424 404 Y N 3.665 124.035 120.300 0.116 0.000 2.602 404 Y HA 0.884 4.356 4.550 -1.796 0.000 0.342 404 Y C 0.299 176.390 175.900 0.319 0.000 1.029 404 Y CA -1.059 57.168 58.100 0.212 0.000 1.080 404 Y CB 2.290 40.892 38.460 0.236 0.000 1.284 404 Y HN 0.750 nan 8.280 nan 0.000 0.485 405 R N 0.123 120.926 120.500 0.504 0.000 2.734 405 R HA 0.695 3.967 4.340 -1.780 0.000 0.271 405 R C -1.917 174.300 176.300 -0.137 0.000 1.021 405 R CA -1.242 54.985 56.100 0.212 0.000 0.893 405 R CB 2.001 32.332 30.300 0.051 0.000 1.244 405 R HN 0.677 nan 8.270 nan 0.000 0.464 406 R N 1.156 121.275 120.500 -0.636 0.000 2.439 406 R HA 0.228 3.500 4.340 -1.780 0.000 0.310 406 R C -1.043 174.998 176.300 -0.431 0.000 0.955 406 R CA -0.584 55.040 56.100 -0.794 0.000 0.853 406 R CB 1.847 31.243 30.300 -1.506 0.000 1.171 406 R HN 0.767 nan 8.270 nan 0.000 0.449 407 E N 3.087 123.118 120.200 -0.281 0.000 2.217 407 E HA 0.169 3.451 4.350 -1.780 0.000 0.279 407 E C -0.884 175.604 176.600 -0.187 0.000 1.068 407 E CA -0.124 56.161 56.400 -0.191 0.000 0.882 407 E CB 1.415 31.036 29.700 -0.132 0.000 1.039 407 E HN 0.211 nan 8.360 nan 0.000 0.418 408 V N 3.955 123.767 119.914 -0.171 0.000 2.638 408 V HA 0.299 3.351 4.120 -1.780 0.000 0.306 408 V C -0.524 175.504 176.094 -0.110 0.000 1.052 408 V CA -0.819 61.396 62.300 -0.142 0.000 0.885 408 V CB 1.983 33.715 31.823 -0.153 0.000 0.999 408 V HN 0.632 nan 8.190 nan 0.000 0.424 409 E N 3.013 123.161 120.200 -0.087 0.000 2.256 409 E HA 0.592 3.874 4.350 -1.780 0.000 0.268 409 E C -1.320 175.250 176.600 -0.050 0.000 0.877 409 E CA -0.674 55.684 56.400 -0.070 0.000 0.757 409 E CB 2.803 32.464 29.700 -0.066 0.000 1.183 409 E HN 0.692 nan 8.360 nan 0.000 0.418 410 E N 1.916 122.092 120.200 -0.039 0.000 2.199 410 E HA 0.272 3.553 4.350 -1.780 0.000 0.265 410 E C -0.872 175.724 176.600 -0.007 0.000 0.882 410 E CA -0.711 55.675 56.400 -0.024 0.000 0.759 410 E CB 1.197 30.882 29.700 -0.025 0.000 1.148 410 E HN 0.547 nan 8.360 nan 0.000 0.412 411 N N 2.119 120.820 118.700 0.002 0.000 2.740 411 N HA -0.282 3.390 4.740 -1.780 0.000 0.248 411 N C 0.666 176.195 175.510 0.033 0.000 1.062 411 N CA 0.310 53.371 53.050 0.018 0.000 0.704 411 N CB -0.835 37.665 38.487 0.022 0.000 0.968 411 N HN 0.966 nan 8.380 nan 0.000 0.547 412 G N -1.627 107.189 108.800 0.025 0.000 2.225 412 G HA2 -0.305 2.586 3.960 -1.780 0.000 0.254 412 G HA3 -0.305 2.586 3.960 -1.780 0.000 0.254 412 G C 0.106 175.013 174.900 0.012 0.000 0.988 412 G CA 0.410 45.536 45.100 0.043 0.000 0.625 412 G HN 0.389 nan 8.290 nan 0.000 0.527 413 I N 1.572 122.137 120.570 -0.009 0.000 2.353 413 I HA 0.437 3.539 4.170 -1.780 0.000 0.293 413 I C 0.874 176.943 176.117 -0.080 0.000 0.992 413 I CA -1.173 60.099 61.300 -0.046 0.000 1.268 413 I CB 1.432 39.424 38.000 -0.012 0.000 1.387 413 I HN -0.119 nan 8.210 nan 0.000 0.478 414 V N 7.665 127.502 119.914 -0.128 0.000 2.470 414 V HA 0.125 3.177 4.120 -1.780 0.000 0.276 414 V C 1.092 177.121 176.094 -0.107 0.000 1.040 414 V CA 0.133 62.353 62.300 -0.133 0.000 1.008 414 V CB 1.073 32.785 31.823 -0.184 0.000 0.990 414 V HN 0.561 nan 8.190 nan 0.000 0.477 415 L N 2.522 123.688 121.223 -0.095 0.000 2.858 415 L HA 0.295 3.567 4.340 -1.780 0.000 0.251 415 L C 0.209 177.024 176.870 -0.091 0.000 1.149 415 L CA -0.362 54.431 54.840 -0.078 0.000 0.955 415 L CB 0.174 42.194 42.059 -0.065 0.000 1.289 415 L HN 0.541 nan 8.230 nan 0.000 0.542 416 D N 2.784 123.113 120.400 -0.118 0.000 6.725 416 D HA -0.102 3.470 4.640 -1.780 0.000 0.164 416 D C -2.140 174.082 176.300 -0.130 0.000 1.245 416 D CA 0.279 54.190 54.000 -0.149 0.000 0.790 416 D CB -0.173 40.551 40.800 -0.126 0.000 1.490 416 D HN 0.057 nan 8.370 nan 0.000 0.862 417 P HA 0.101 nan 4.420 nan 0.000 0.266 417 P C -0.150 177.146 177.300 -0.006 0.000 1.195 417 P CA -0.248 62.803 63.100 -0.082 0.000 0.768 417 P CB 0.605 32.239 31.700 -0.111 0.000 0.838 418 L N 2.932 124.210 121.223 0.092 0.000 2.362 418 L HA 0.665 3.937 4.340 -1.780 0.000 0.271 418 L C -0.519 176.487 176.870 0.228 0.000 1.002 418 L CA -0.670 54.256 54.840 0.144 0.000 0.818 418 L CB 1.712 43.667 42.059 -0.172 0.000 1.298 418 L HN 0.195 nan 8.230 nan 0.000 0.420 419 K N 4.067 124.652 120.400 0.309 0.000 2.507 419 K HA 0.831 4.082 4.320 -1.780 0.000 0.251 419 K C -1.809 174.935 176.600 0.241 0.000 0.943 419 K CA -0.427 55.947 56.287 0.145 0.000 0.794 419 K CB 1.989 34.397 32.500 -0.153 0.000 1.188 419 K HN 0.710 nan 8.250 nan 0.000 0.428 420 A N 1.967 124.928 122.820 0.236 0.000 2.355 420 A HA 0.738 3.990 4.320 -1.780 0.000 0.324 420 A C -0.772 176.925 177.584 0.188 0.000 1.117 420 A CA -0.654 51.522 52.037 0.232 0.000 0.785 420 A CB 1.462 20.587 19.000 0.209 0.000 1.254 420 A HN 0.766 nan 8.150 nan 0.000 0.453 421 T N -0.847 113.808 114.554 0.168 0.000 2.893 421 T HA 0.764 4.046 4.350 -1.780 0.000 0.291 421 T C -0.841 173.934 174.700 0.126 0.000 1.028 421 T CA -0.522 61.660 62.100 0.137 0.000 0.995 421 T CB 1.547 70.491 68.868 0.127 0.000 1.051 421 T HN 0.845 nan 8.240 nan 0.000 0.470 422 H N 0.126 119.211 119.070 0.025 0.000 3.037 422 H HA 0.724 4.207 4.556 -1.788 0.000 0.355 422 H C -1.710 173.613 175.328 -0.009 0.000 1.263 422 H CA -0.488 55.556 56.048 -0.006 0.000 1.129 422 H CB 1.988 31.728 29.762 -0.037 0.000 1.861 422 H HN 1.117 nan 8.280 nan 0.000 0.546 423 A N 2.815 125.770 122.820 0.227 0.000 2.411 423 A HA 0.569 3.820 4.320 -1.780 0.000 0.285 423 A C -1.451 176.034 177.584 -0.166 0.000 1.129 423 A CA -0.484 51.557 52.037 0.007 0.000 0.736 423 A CB 0.677 19.711 19.000 0.057 0.000 1.186 423 A HN 0.271 nan 8.150 nan 0.000 0.445 424 V N 3.410 123.176 119.914 -0.247 0.000 2.378 424 V HA 0.284 3.335 4.120 -1.780 0.000 0.288 424 V C 0.161 176.152 176.094 -0.172 0.000 1.016 424 V CA -0.636 61.483 62.300 -0.301 0.000 0.840 424 V CB 1.338 32.926 31.823 -0.392 0.000 0.994 424 V HN 0.878 nan 8.190 nan 0.000 0.431 425 K N 2.772 123.091 120.400 -0.135 0.000 2.326 425 K HA 0.513 3.765 4.320 -1.780 0.000 0.275 425 K C 1.178 177.710 176.600 -0.113 0.000 1.018 425 K CA 0.760 56.990 56.287 -0.096 0.000 0.962 425 K CB 0.821 33.279 32.500 -0.071 0.000 0.953 425 K HN 1.068 nan 8.250 nan 0.000 0.475 426 G N 0.275 109.019 108.800 -0.094 0.000 2.157 426 G HA2 -0.225 2.667 3.960 -1.780 0.000 0.248 426 G HA3 -0.225 2.667 3.960 -1.780 0.000 0.248 426 G C -0.176 174.641 174.900 -0.138 0.000 0.979 426 G CA 0.167 45.204 45.100 -0.105 0.000 0.650 426 G HN 0.619 nan 8.290 nan 0.000 0.529 427 V N -2.262 117.566 119.914 -0.143 0.000 3.078 427 V HA 0.970 4.022 4.120 -1.780 0.000 0.311 427 V C 0.214 176.228 176.094 -0.133 0.000 1.138 427 V CA 0.095 62.295 62.300 -0.165 0.000 1.007 427 V CB 1.714 33.419 31.823 -0.197 0.000 1.045 427 V HN 1.261 nan 8.190 nan 0.000 0.432 428 T N -0.224 114.241 114.554 -0.148 0.000 2.927 428 T HA 0.598 3.879 4.350 -1.780 0.000 0.281 428 T C 1.293 175.976 174.700 -0.028 0.000 0.998 428 T CA 0.122 62.171 62.100 -0.086 0.000 1.019 428 T CB 1.284 70.064 68.868 -0.146 0.000 1.061 428 T HN 1.459 nan 8.240 nan 0.000 0.518 429 G N -0.857 107.975 108.800 0.054 0.000 2.432 429 G HA2 -0.209 2.682 3.960 -1.780 0.000 0.219 429 G HA3 -0.209 2.682 3.960 -1.780 0.000 0.219 429 G C 1.274 176.165 174.900 -0.015 0.000 1.135 429 G CA 0.951 46.110 45.100 0.098 0.000 0.767 429 G HN 1.037 nan 8.290 nan 0.000 0.550 430 H N 0.341 119.174 119.070 -0.394 0.000 2.319 430 H HA -0.050 3.436 4.556 -1.782 0.000 0.299 430 H C 2.568 177.594 175.328 -0.503 0.000 1.092 430 H CA 1.499 56.959 56.048 -0.980 0.000 1.302 430 H CB 0.224 29.471 29.762 -0.857 0.000 1.373 430 H HN 0.462 nan 8.280 nan 0.000 0.497 431 E N -0.212 119.889 120.200 -0.164 0.000 2.072 431 E HA -0.130 3.152 4.350 -1.780 0.000 0.191 431 E C 2.438 179.133 176.600 0.159 0.000 0.985 431 E CA 1.109 57.475 56.400 -0.056 0.000 0.801 431 E CB 0.143 29.815 29.700 -0.047 0.000 0.750 431 E HN 0.253 nan 8.360 nan 0.000 0.452 432 V N 0.928 120.902 119.914 0.099 0.000 2.295 432 V HA -0.318 2.734 4.120 -1.780 0.000 0.246 432 V C 2.405 178.732 176.094 0.388 0.000 1.049 432 V CA 1.589 64.007 62.300 0.198 0.000 1.024 432 V CB -0.409 31.476 31.823 0.103 0.000 0.648 432 V HN 0.483 nan 8.190 nan 0.000 0.447 433 C N -0.216 119.245 119.300 0.268 0.000 2.446 433 C HA -0.140 3.252 4.460 -1.780 0.000 0.277 433 C C 2.590 177.820 174.990 0.400 0.000 1.275 433 C CA 1.237 60.465 59.018 0.351 0.000 1.727 433 C CB -1.660 26.259 27.740 0.300 0.000 2.010 433 C HN 0.646 nan 8.230 nan 0.000 0.486 434 N N -0.540 118.300 118.700 0.233 0.000 2.036 434 N HA -0.195 3.476 4.740 -1.780 0.000 0.195 434 N C 1.521 177.219 175.510 0.313 0.000 1.037 434 N CA 1.683 54.853 53.050 0.200 0.000 0.855 434 N CB -0.285 38.158 38.487 -0.074 0.000 1.033 434 N HN 0.588 nan 8.380 nan 0.000 0.423 435 Y N -0.339 120.174 120.300 0.354 0.000 2.293 435 Y HA -0.147 3.331 4.550 -1.785 0.000 0.291 435 Y C 2.040 178.336 175.900 0.659 0.000 1.137 435 Y CA 0.784 59.162 58.100 0.463 0.000 1.202 435 Y CB -0.241 38.434 38.460 0.358 0.000 0.990 435 Y HN 0.096 nan 8.280 nan 0.000 0.537 436 F N -1.090 119.221 119.950 0.601 0.000 2.146 436 F HA -0.237 3.212 4.527 -1.796 0.000 0.298 436 F C 2.041 178.078 175.800 0.395 0.000 1.096 436 F CA 1.407 59.554 58.000 0.244 0.000 1.275 436 F CB -0.671 38.352 39.000 0.039 0.000 1.008 436 F HN 0.181 nan 8.300 nan 0.000 0.480 437 W N 1.195 122.626 121.300 0.218 0.000 2.476 437 W HA 0.020 3.603 4.660 -1.795 0.000 0.281 437 W C 0.765 177.318 176.519 0.057 0.000 1.230 437 W CA 0.690 58.080 57.345 0.076 0.000 1.287 437 W CB -0.569 28.985 29.460 0.156 0.000 1.108 437 W HN -0.151 nan 8.180 nan 0.000 0.567 438 N N 0.968 119.797 118.700 0.216 0.000 2.416 438 N HA -0.052 3.620 4.740 -1.780 0.000 0.271 438 N C 1.251 176.702 175.510 -0.098 0.000 1.245 438 N CA 0.772 53.827 53.050 0.008 0.000 0.940 438 N CB 1.072 39.645 38.487 0.143 0.000 1.175 438 N HN 0.120 nan 8.380 nan 0.000 0.483 439 V N 0.633 120.372 119.914 -0.293 0.000 2.594 439 V HA -0.156 2.895 4.120 -1.780 0.000 0.253 439 V C 1.136 177.248 176.094 0.030 0.000 1.069 439 V CA 1.563 63.749 62.300 -0.189 0.000 1.082 439 V CB -0.372 31.374 31.823 -0.128 0.000 0.680 439 V HN 0.464 nan 8.190 nan 0.000 0.469 440 D N 1.421 121.840 120.400 0.031 0.000 2.309 440 D HA -0.087 3.484 4.640 -1.780 0.000 0.212 440 D C 1.900 178.270 176.300 0.117 0.000 0.968 440 D CA 1.914 55.959 54.000 0.076 0.000 0.882 440 D CB 0.159 40.993 40.800 0.056 0.000 0.918 440 D HN 0.716 nan 8.370 nan 0.000 0.503 441 V N -2.015 117.993 119.914 0.157 0.000 3.477 441 V HA 0.291 3.343 4.120 -1.780 0.000 0.297 441 V C 1.932 178.070 176.094 0.072 0.000 1.433 441 V CA -0.302 62.137 62.300 0.232 0.000 1.052 441 V CB 0.495 32.622 31.823 0.507 0.000 0.895 441 V HN -0.194 nan 8.190 nan 0.000 0.438 442 R N 2.496 122.934 120.500 -0.104 0.000 2.113 442 R HA -0.188 3.083 4.340 -1.780 0.000 0.244 442 R C 1.756 177.601 176.300 -0.758 0.000 1.142 442 R CA 2.902 58.641 56.100 -0.600 0.000 0.953 442 R CB -1.136 28.756 30.300 -0.681 0.000 0.860 442 R HN 0.723 nan 8.270 nan 0.000 0.438 443 N N -0.492 118.031 118.700 -0.294 0.000 2.453 443 N HA -0.092 3.579 4.740 -1.780 0.000 0.183 443 N C 0.482 175.871 175.510 -0.202 0.000 1.041 443 N CA 0.827 53.752 53.050 -0.208 0.000 0.900 443 N CB 0.038 38.496 38.487 -0.047 0.000 0.961 443 N HN 0.296 nan 8.380 nan 0.000 0.443 444 D N -0.416 119.864 120.400 -0.200 0.000 2.269 444 D HA -0.093 3.478 4.640 -1.780 0.000 0.208 444 D C 1.389 177.553 176.300 -0.227 0.000 0.963 444 D CA 0.713 54.624 54.000 -0.148 0.000 0.864 444 D CB 0.013 40.782 40.800 -0.051 0.000 0.936 444 D HN 0.593 nan 8.370 nan 0.000 0.505 445 W N 0.055 121.168 121.300 -0.312 0.000 2.782 445 W HA 0.289 3.871 4.660 -1.797 0.000 0.268 445 W C 0.120 176.639 176.519 0.000 0.000 1.043 445 W CA -0.428 56.797 57.345 -0.200 0.000 1.387 445 W CB -0.152 29.173 29.460 -0.225 0.000 0.904 445 W HN -0.225 nan 8.180 nan 0.000 0.625 446 E N 2.877 122.753 120.200 -0.540 0.000 2.289 446 E HA 0.164 3.446 4.350 -1.780 0.000 0.278 446 E C 0.957 177.458 176.600 -0.166 0.000 1.032 446 E CA 0.875 57.011 56.400 -0.440 0.000 0.854 446 E CB 1.610 30.752 29.700 -0.930 0.000 1.046 446 E HN 0.104 nan 8.360 nan 0.000 0.409 447 T N -0.791 113.748 114.554 -0.026 0.000 2.985 447 T HA 0.000 3.282 4.350 -1.780 0.000 0.254 447 T C 1.177 175.864 174.700 -0.022 0.000 1.021 447 T CA 0.453 62.549 62.100 -0.007 0.000 0.957 447 T CB -0.176 68.724 68.868 0.054 0.000 1.047 447 T HN 0.435 nan 8.240 nan 0.000 0.511 448 T N 0.177 114.713 114.554 -0.031 0.000 3.122 448 T HA 0.426 3.708 4.350 -1.780 0.000 0.250 448 T C 0.357 175.016 174.700 -0.068 0.000 1.067 448 T CA -0.526 61.579 62.100 0.009 0.000 0.966 448 T CB -0.309 68.623 68.868 0.106 0.000 1.002 448 T HN 0.209 nan 8.240 nan 0.000 0.542 449 I N 2.325 122.789 120.570 -0.176 0.000 2.336 449 I HA 0.375 3.476 4.170 -1.780 0.000 0.292 449 I C 1.197 177.216 176.117 -0.164 0.000 0.991 449 I CA -0.565 60.568 61.300 -0.280 0.000 1.227 449 I CB 1.567 39.393 38.000 -0.289 0.000 1.366 449 I HN 0.302 nan 8.210 nan 0.000 0.466 450 E N 5.824 125.928 120.200 -0.159 0.000 2.042 450 E HA -0.051 3.230 4.350 -1.780 0.000 0.189 450 E C 0.401 176.957 176.600 -0.075 0.000 0.974 450 E CA 0.646 56.990 56.400 -0.094 0.000 0.806 450 E CB 0.530 30.185 29.700 -0.075 0.000 0.769 450 E HN 0.711 nan 8.360 nan 0.000 0.451 451 N N -0.990 117.668 118.700 -0.070 0.000 2.494 451 N HA 0.197 3.869 4.740 -1.780 0.000 0.270 451 N C -1.630 173.893 175.510 0.023 0.000 1.285 451 N CA -0.425 52.600 53.050 -0.042 0.000 0.812 451 N CB 1.841 40.314 38.487 -0.022 0.000 1.557 451 N HN 0.058 nan 8.380 nan 0.000 0.487 452 F N -0.352 119.545 119.950 -0.088 0.000 2.668 452 F HA 0.677 4.143 4.527 -1.768 0.000 0.309 452 F C -1.536 174.271 175.800 0.011 0.000 1.117 452 F CA -0.758 57.174 58.000 -0.113 0.000 0.951 452 F CB 0.927 39.792 39.000 -0.225 0.000 1.323 452 F HN 0.699 nan 8.300 nan 0.000 0.451 453 H N -0.672 118.411 119.070 0.023 0.000 3.037 453 H HA 0.701 4.191 4.556 -1.777 0.000 0.355 453 H C -2.065 173.279 175.328 0.025 0.000 1.263 453 H CA -1.450 54.531 56.048 -0.110 0.000 1.129 453 H CB 1.256 30.923 29.762 -0.158 0.000 1.861 453 H HN 0.615 nan 8.280 nan 0.000 0.546 454 V N 3.196 123.131 119.914 0.035 0.000 2.439 454 V HA -0.016 3.036 4.120 -1.780 0.000 0.271 454 V C 0.997 177.068 176.094 -0.039 0.000 1.040 454 V CA -0.101 62.155 62.300 -0.074 0.000 1.002 454 V CB 0.742 32.526 31.823 -0.065 0.000 1.000 454 V HN 0.805 nan 8.190 nan 0.000 0.477 455 V N 3.742 123.546 119.914 -0.182 0.000 2.591 455 V HA 0.068 3.120 4.120 -1.780 0.000 0.249 455 V C 0.822 176.808 176.094 -0.180 0.000 1.053 455 V CA 1.320 63.501 62.300 -0.199 0.000 1.068 455 V CB -0.167 31.387 31.823 -0.448 0.000 0.689 455 V HN 0.975 nan 8.190 nan 0.000 0.462 456 E N -1.354 118.753 120.200 -0.156 0.000 2.378 456 E HA 0.289 3.570 4.350 -1.780 0.000 0.283 456 E C -1.455 175.117 176.600 -0.047 0.000 0.979 456 E CA -0.400 55.966 56.400 -0.056 0.000 0.795 456 E CB 2.066 31.780 29.700 0.023 0.000 1.221 456 E HN 0.141 nan 8.360 nan 0.000 0.428 457 T N 4.279 118.833 114.554 0.001 0.000 2.749 457 T HA 0.322 3.604 4.350 -1.780 0.000 0.287 457 T C 0.938 175.663 174.700 0.041 0.000 0.970 457 T CA -0.311 61.801 62.100 0.020 0.000 0.980 457 T CB 0.749 69.641 68.868 0.040 0.000 0.924 457 T HN 0.417 nan 8.240 nan 0.000 0.456 458 L N 1.907 123.138 121.223 0.013 0.000 2.357 458 L HA 0.553 3.825 4.340 -1.780 0.000 0.211 458 L C 1.111 178.029 176.870 0.080 0.000 1.075 458 L CA 0.184 55.014 54.840 -0.017 0.000 0.830 458 L CB 0.059 41.922 42.059 -0.328 0.000 0.996 458 L HN 0.711 nan 8.230 nan 0.000 0.467 459 A N -1.535 121.349 122.820 0.106 0.000 2.540 459 A HA 0.283 3.535 4.320 -1.780 0.000 0.291 459 A C -0.608 177.079 177.584 0.172 0.000 1.083 459 A CA -0.525 51.614 52.037 0.169 0.000 0.650 459 A CB 0.296 19.444 19.000 0.247 0.000 1.292 459 A HN -0.052 nan 8.150 nan 0.000 0.435 460 D N 0.915 121.407 120.400 0.154 0.000 2.228 460 D HA -0.149 3.423 4.640 -1.780 0.000 0.203 460 D C 1.039 177.440 176.300 0.168 0.000 0.988 460 D CA 2.189 56.285 54.000 0.160 0.000 0.864 460 D CB 0.036 40.903 40.800 0.111 0.000 0.928 460 D HN 0.619 nan 8.370 nan 0.000 0.469 461 N N -0.485 118.270 118.700 0.092 0.000 2.200 461 N HA 0.246 3.918 4.740 -1.780 0.000 0.224 461 N C -0.695 174.870 175.510 0.092 0.000 1.179 461 N CA -0.273 52.697 53.050 -0.134 0.000 0.877 461 N CB 0.770 39.153 38.487 -0.175 0.000 1.072 461 N HN -0.037 nan 8.380 nan 0.000 0.519 462 A N 0.919 123.929 122.820 0.316 0.000 2.429 462 A HA 0.679 3.931 4.320 -1.780 0.000 0.289 462 A C -0.753 176.922 177.584 0.152 0.000 1.043 462 A CA -0.864 51.318 52.037 0.242 0.000 0.722 462 A CB 0.902 19.933 19.000 0.053 0.000 1.243 462 A HN 0.354 nan 8.150 nan 0.000 0.415 463 I N -0.824 119.802 120.570 0.093 0.000 3.074 463 I HA 0.751 3.853 4.170 -1.780 0.000 0.310 463 I C -1.194 174.791 176.117 -0.220 0.000 1.153 463 I CA -1.314 59.940 61.300 -0.076 0.000 0.993 463 I CB 2.200 40.115 38.000 -0.141 0.000 1.237 463 I HN 0.452 nan 8.210 nan 0.000 0.443 464 I N 3.878 124.292 120.570 -0.259 0.000 2.377 464 I HA 0.494 3.596 4.170 -1.780 0.000 0.293 464 I C -0.579 175.278 176.117 -0.433 0.000 0.987 464 I CA -0.563 60.519 61.300 -0.362 0.000 1.185 464 I CB 1.942 39.776 38.000 -0.276 0.000 1.341 464 I HN 0.395 nan 8.210 nan 0.000 0.455 465 I N 5.948 126.128 120.570 -0.650 0.000 2.509 465 I HA 0.308 3.410 4.170 -1.780 0.000 0.293 465 I C -1.216 174.567 176.117 -0.556 0.000 1.020 465 I CA -0.890 60.009 61.300 -0.670 0.000 1.088 465 I CB 2.200 39.598 38.000 -1.004 0.000 1.267 465 I HN 0.459 nan 8.210 nan 0.000 0.430 466 Y N 6.572 126.551 120.300 -0.536 0.000 2.352 466 Y HA 0.512 3.997 4.550 -1.774 0.000 0.339 466 Y C -0.716 175.043 175.900 -0.235 0.000 0.992 466 Y CA -0.334 57.538 58.100 -0.380 0.000 1.100 466 Y CB 1.236 39.422 38.460 -0.457 0.000 1.192 466 Y HN 0.582 nan 8.280 nan 0.000 0.458 467 Q N 3.265 122.596 119.800 -0.782 0.000 2.418 467 Q HA 0.586 3.858 4.340 -1.780 0.000 0.282 467 Q C -1.709 173.919 176.000 -0.620 0.000 1.044 467 Q CA -1.049 54.446 55.803 -0.513 0.000 0.813 467 Q CB 2.268 30.858 28.738 -0.246 0.000 1.428 467 Q HN 0.681 nan 8.270 nan 0.000 0.402 468 T N -0.994 113.329 114.554 -0.384 0.000 2.859 468 T HA 0.473 3.755 4.350 -1.780 0.000 0.281 468 T C -0.395 174.135 174.700 -0.283 0.000 1.005 468 T CA -0.655 61.303 62.100 -0.236 0.000 1.025 468 T CB 1.141 69.959 68.868 -0.083 0.000 0.977 468 T HN 0.557 nan 8.240 nan 0.000 0.458 469 H N 1.307 120.299 119.070 -0.132 0.000 2.479 469 H HA 0.366 3.853 4.556 -1.781 0.000 0.335 469 H C 0.280 175.538 175.328 -0.118 0.000 1.142 469 H CA -0.727 55.247 56.048 -0.124 0.000 1.234 469 H CB 1.461 31.144 29.762 -0.131 0.000 1.503 469 H HN 0.574 nan 8.280 nan 0.000 0.510 470 K N 1.855 122.250 120.400 -0.008 0.000 2.380 470 K HA 0.046 3.298 4.320 -1.780 0.000 0.267 470 K C 0.137 176.700 176.600 -0.061 0.000 0.990 470 K CA -0.035 56.230 56.287 -0.036 0.000 0.946 470 K CB 0.618 33.100 32.500 -0.029 0.000 0.937 470 K HN 0.352 nan 8.250 nan 0.000 0.491 471 R N 1.231 121.667 120.500 -0.106 0.000 2.404 471 R HA -0.028 3.244 4.340 -1.780 0.000 0.315 471 R C 0.976 177.209 176.300 -0.111 0.000 1.032 471 R CA -0.151 55.836 56.100 -0.189 0.000 0.992 471 R CB 0.113 30.299 30.300 -0.190 0.000 0.959 471 R HN 0.499 nan 8.270 nan 0.000 0.428 472 V N -0.241 119.611 119.914 -0.104 0.000 3.578 472 V HA 0.328 3.380 4.120 -1.780 0.000 0.290 472 V C -0.157 176.080 176.094 0.238 0.000 1.376 472 V CA -0.293 62.048 62.300 0.069 0.000 1.083 472 V CB -0.937 30.955 31.823 0.114 0.000 0.911 472 V HN 0.802 nan 8.190 nan 0.000 0.433 473 W N -1.407 119.886 121.300 -0.011 0.000 3.047 473 W HA 0.826 4.412 4.660 -1.789 0.000 0.341 473 W C -3.280 173.244 176.519 0.008 0.000 1.225 473 W CA -2.417 54.925 57.345 -0.004 0.000 1.150 473 W CB 0.366 29.817 29.460 -0.014 0.000 1.470 473 W HN -0.290 nan 8.180 nan 0.000 0.578 474 P HA 0.420 nan 4.420 nan 0.000 0.268 474 P C -0.442 176.870 177.300 0.020 0.000 1.485 474 P CA 0.652 63.787 63.100 0.059 0.000 1.102 474 P CB 0.238 32.010 31.700 0.120 0.000 1.501 475 A N 1.412 124.108 122.820 -0.207 0.000 2.457 475 A HA 0.548 3.800 4.320 -1.780 0.000 0.305 475 A C -0.414 177.023 177.584 -0.245 0.000 1.110 475 A CA -0.532 51.400 52.037 -0.175 0.000 0.616 475 A CB 0.261 19.173 19.000 -0.148 0.000 1.371 475 A HN 0.100 nan 8.150 nan 0.000 0.525 476 S N 0.407 116.017 115.700 -0.150 0.000 2.558 476 S HA 0.203 3.604 4.470 -1.780 0.000 0.288 476 S C 0.394 174.853 174.600 -0.235 0.000 1.318 476 S CA 0.169 58.291 58.200 -0.130 0.000 1.056 476 S CB 0.185 63.359 63.200 -0.043 0.000 0.853 476 S HN 0.665 nan 8.310 nan 0.000 0.505 477 Q N 1.703 121.404 119.800 -0.165 0.000 2.392 477 Q HA 0.166 3.438 4.340 -1.780 0.000 0.262 477 Q C -0.546 175.384 176.000 -0.116 0.000 1.003 477 Q CA -0.024 55.682 55.803 -0.162 0.000 0.888 477 Q CB 0.442 29.128 28.738 -0.086 0.000 1.260 477 Q HN 0.376 nan 8.270 nan 0.000 0.435 478 R N 1.899 122.332 120.500 -0.112 0.000 2.604 478 R HA 0.338 3.610 4.340 -1.780 0.000 0.287 478 R C -1.114 175.198 176.300 0.020 0.000 0.970 478 R CA -0.418 55.658 56.100 -0.040 0.000 0.946 478 R CB 1.158 31.418 30.300 -0.066 0.000 1.127 478 R HN 0.751 nan 8.270 nan 0.000 0.473 479 D N -0.258 120.159 120.400 0.028 0.000 2.450 479 D HA 0.609 4.181 4.640 -1.780 0.000 0.238 479 D C -1.069 175.224 176.300 -0.011 0.000 1.020 479 D CA -0.859 53.120 54.000 -0.034 0.000 1.010 479 D CB 1.413 42.165 40.800 -0.079 0.000 1.342 479 D HN 0.203 nan 8.370 nan 0.000 0.530 480 V N -0.404 119.441 119.914 -0.114 0.000 3.012 480 V HA 0.666 3.718 4.120 -1.780 0.000 0.307 480 V C -2.129 173.994 176.094 0.050 0.000 1.166 480 V CA -0.840 61.483 62.300 0.038 0.000 0.974 480 V CB 2.000 33.884 31.823 0.102 0.000 1.040 480 V HN 0.671 nan 8.190 nan 0.000 0.428 481 L N 7.452 128.776 121.223 0.168 0.000 2.491 481 L HA 0.808 4.080 4.340 -1.780 0.000 0.267 481 L C -1.590 175.348 176.870 0.113 0.000 0.971 481 L CA -0.137 54.775 54.840 0.120 0.000 0.857 481 L CB 1.607 43.781 42.059 0.191 0.000 1.226 481 L HN 0.772 nan 8.230 nan 0.000 0.408 482 Y N 3.198 123.417 120.300 -0.135 0.000 2.513 482 Y HA 0.612 4.117 4.550 -1.742 0.000 0.340 482 Y C -1.594 174.099 175.900 -0.346 0.000 1.055 482 Y CA -1.495 56.474 58.100 -0.218 0.000 1.020 482 Y CB 1.160 39.525 38.460 -0.158 0.000 1.301 482 Y HN 0.614 nan 8.280 nan 0.000 0.453 483 L N 3.483 124.404 121.223 -0.502 0.000 2.331 483 L HA 0.530 3.802 4.340 -1.780 0.000 0.278 483 L C -0.192 176.436 176.870 -0.404 0.000 1.106 483 L CA -0.096 54.356 54.840 -0.646 0.000 0.824 483 L CB 1.062 42.474 42.059 -1.077 0.000 1.142 483 L HN 0.857 nan 8.230 nan 0.000 0.443 484 S N 4.367 119.960 115.700 -0.179 0.000 2.552 484 S HA 0.621 4.023 4.470 -1.780 0.000 0.314 484 S C -1.111 173.713 174.600 0.373 0.000 1.099 484 S CA -0.541 57.731 58.200 0.121 0.000 1.070 484 S CB 1.521 64.781 63.200 0.100 0.000 0.998 484 S HN 0.532 nan 8.310 nan 0.000 0.474 485 V N 6.569 126.699 119.914 0.359 0.000 2.841 485 V HA 0.690 3.741 4.120 -1.780 0.000 0.310 485 V C -1.054 175.084 176.094 0.073 0.000 1.090 485 V CA -0.877 61.570 62.300 0.245 0.000 0.930 485 V CB 1.937 33.884 31.823 0.208 0.000 1.014 485 V HN 0.924 nan 8.190 nan 0.000 0.425 486 I N 6.756 127.160 120.570 -0.276 0.000 2.378 486 I HA 0.708 3.810 4.170 -1.780 0.000 0.291 486 I C -0.574 175.502 176.117 -0.069 0.000 0.992 486 I CA -0.418 60.745 61.300 -0.229 0.000 1.154 486 I CB 0.765 38.396 38.000 -0.615 0.000 1.315 486 I HN 0.643 nan 8.210 nan 0.000 0.448 487 R N 5.827 126.342 120.500 0.026 0.000 2.771 487 R HA 0.417 3.689 4.340 -1.780 0.000 0.274 487 R C -1.385 174.688 176.300 -0.378 0.000 0.987 487 R CA -1.082 54.948 56.100 -0.116 0.000 0.908 487 R CB 2.351 32.607 30.300 -0.072 0.000 1.213 487 R HN 0.541 nan 8.270 nan 0.000 0.468 488 K N 2.515 122.462 120.400 -0.754 0.000 2.213 488 K HA 0.347 3.598 4.320 -1.780 0.000 0.270 488 K C -0.440 175.825 176.600 -0.557 0.000 1.002 488 K CA -0.578 55.024 56.287 -1.142 0.000 0.868 488 K CB 0.771 32.320 32.500 -1.584 0.000 1.093 488 K HN 0.346 nan 8.250 nan 0.000 0.454 489 I N 7.288 127.603 120.570 -0.425 0.000 2.304 489 I HA 0.241 3.343 4.170 -1.780 0.000 0.291 489 I C -1.929 174.056 176.117 -0.221 0.000 1.018 489 I CA -2.965 58.191 61.300 -0.241 0.000 1.260 489 I CB 0.633 38.545 38.000 -0.147 0.000 1.390 489 I HN 0.545 nan 8.210 nan 0.000 0.475 490 P HA 0.071 nan 4.420 nan 0.000 0.268 490 P C -0.419 176.827 177.300 -0.091 0.000 1.208 490 P CA -0.299 62.722 63.100 -0.132 0.000 0.777 490 P CB 0.916 32.556 31.700 -0.101 0.000 0.875 491 A N 2.926 125.706 122.820 -0.066 0.000 2.363 491 A HA 0.329 3.581 4.320 -1.780 0.000 0.270 491 A C 0.932 178.492 177.584 -0.040 0.000 1.121 491 A CA -0.451 51.560 52.037 -0.043 0.000 0.800 491 A CB -0.341 18.644 19.000 -0.026 0.000 1.052 491 A HN 0.591 nan 8.150 nan 0.000 0.493 492 L N 1.900 123.102 121.223 -0.036 0.000 2.808 492 L HA 0.163 3.434 4.340 -1.780 0.000 0.246 492 L C 0.564 177.419 176.870 -0.025 0.000 1.153 492 L CA 0.177 54.998 54.840 -0.032 0.000 0.956 492 L CB 0.012 42.051 42.059 -0.033 0.000 1.270 492 L HN 0.846 nan 8.230 nan 0.000 0.528 493 T N -4.492 110.048 114.554 -0.023 0.000 2.912 493 T HA 0.235 3.516 4.350 -1.780 0.000 0.288 493 T C 0.928 175.618 174.700 -0.016 0.000 1.030 493 T CA -0.717 61.372 62.100 -0.019 0.000 1.020 493 T CB 2.005 70.863 68.868 -0.017 0.000 1.056 493 T HN 0.268 nan 8.240 nan 0.000 0.480 494 E N 1.649 121.840 120.200 -0.015 0.000 2.150 494 E HA -0.154 3.128 4.350 -1.780 0.000 0.193 494 E C 1.218 177.811 176.600 -0.012 0.000 0.985 494 E CA 1.185 57.576 56.400 -0.014 0.000 0.814 494 E CB -0.226 29.465 29.700 -0.014 0.000 0.752 494 E HN 0.730 nan 8.360 nan 0.000 0.466 495 N N 0.115 118.809 118.700 -0.010 0.000 2.273 495 N HA 0.024 3.696 4.740 -1.780 0.000 0.192 495 N C -0.623 174.887 175.510 -0.000 0.000 1.132 495 N CA -0.290 52.757 53.050 -0.006 0.000 0.887 495 N CB 0.700 39.184 38.487 -0.006 0.000 1.048 495 N HN 0.060 nan 8.380 nan 0.000 0.490 496 D N 2.395 122.794 120.400 -0.003 0.000 2.382 496 D HA 0.103 3.675 4.640 -1.780 0.000 0.245 496 D C -2.194 174.111 176.300 0.008 0.000 1.120 496 D CA -0.872 53.129 54.000 0.001 0.000 0.890 496 D CB 0.882 41.679 40.800 -0.006 0.000 1.201 496 D HN 0.147 nan 8.370 nan 0.000 0.433 497 P HA 0.118 nan 4.420 nan 0.000 0.274 497 P C -0.162 177.156 177.300 0.031 0.000 1.231 497 P CA -0.264 62.861 63.100 0.041 0.000 0.790 497 P CB 1.212 32.949 31.700 0.061 0.000 0.951 498 E N 0.200 120.426 120.200 0.043 0.000 2.392 498 E HA 0.219 3.501 4.350 -1.780 0.000 0.259 498 E C -0.220 176.391 176.600 0.018 0.000 1.108 498 E CA 0.101 56.499 56.400 -0.004 0.000 0.916 498 E CB 0.435 30.120 29.700 -0.024 0.000 0.989 498 E HN 0.381 nan 8.360 nan 0.000 0.432 499 T N 1.778 116.288 114.554 -0.073 0.000 2.807 499 T HA 0.288 3.569 4.350 -1.780 0.000 0.279 499 T C -1.062 173.564 174.700 -0.124 0.000 0.993 499 T CA -0.614 61.475 62.100 -0.018 0.000 0.970 499 T CB 0.398 69.254 68.868 -0.021 0.000 0.950 499 T HN 0.302 nan 8.240 nan 0.000 0.441 500 W N 2.821 124.122 121.300 0.002 0.000 2.496 500 W HA 0.756 4.342 4.660 -1.791 0.000 0.327 500 W C -0.145 176.389 176.519 0.025 0.000 1.086 500 W CA -0.753 56.590 57.345 -0.003 0.000 1.222 500 W CB 0.974 30.438 29.460 0.006 0.000 1.304 500 W HN 0.483 nan 8.180 nan 0.000 0.547 501 I N 2.918 123.634 120.570 0.243 0.000 2.656 501 I HA 0.540 3.642 4.170 -1.780 0.000 0.292 501 I C -1.558 174.690 176.117 0.218 0.000 1.144 501 I CA -0.932 60.473 61.300 0.176 0.000 1.038 501 I CB 1.447 39.499 38.000 0.087 0.000 1.244 501 I HN 0.057 nan 8.210 nan 0.000 0.420 502 V N 6.680 126.748 119.914 0.256 0.000 2.417 502 V HA 0.409 3.460 4.120 -1.780 0.000 0.291 502 V C -0.539 175.726 176.094 0.284 0.000 1.024 502 V CA -0.466 62.038 62.300 0.340 0.000 0.861 502 V CB 1.311 33.492 31.823 0.596 0.000 0.985 502 V HN 0.784 nan 8.190 nan 0.000 0.436 503 C N 4.566 124.031 119.300 0.274 0.000 2.322 503 C HA 0.497 3.889 4.460 -1.780 0.000 0.324 503 C C 0.355 175.534 174.990 0.316 0.000 1.284 503 C CA -0.836 58.343 59.018 0.268 0.000 1.606 503 C CB 0.122 28.082 27.740 0.367 0.000 2.251 503 C HN 0.917 nan 8.230 nan 0.000 0.502 504 N N 2.442 121.302 118.700 0.265 0.000 2.443 504 N HA 0.715 4.386 4.740 -1.780 0.000 0.269 504 N C -1.182 174.453 175.510 0.208 0.000 0.985 504 N CA -0.359 52.801 53.050 0.183 0.000 0.921 504 N CB 1.207 39.696 38.487 0.003 0.000 1.195 504 N HN 0.677 nan 8.380 nan 0.000 0.492 505 F N -0.769 119.277 119.950 0.159 0.000 2.596 505 F HA 0.539 3.986 4.527 -1.800 0.000 0.311 505 F C -0.378 175.493 175.800 0.118 0.000 1.116 505 F CA -1.119 56.949 58.000 0.114 0.000 0.957 505 F CB 0.810 39.879 39.000 0.115 0.000 1.250 505 F HN 0.091 nan 8.300 nan 0.000 0.444 506 S N 2.187 118.062 115.700 0.291 0.000 2.549 506 S HA 0.519 3.921 4.470 -1.780 0.000 0.286 506 S C 0.005 174.730 174.600 0.208 0.000 1.314 506 S CA -0.187 58.134 58.200 0.201 0.000 1.062 506 S CB 0.769 64.075 63.200 0.176 0.000 0.865 506 S HN 0.925 nan 8.310 nan 0.000 0.498 507 V N 0.439 120.409 119.914 0.094 0.000 3.141 507 V HA 0.700 3.751 4.120 -1.780 0.000 0.312 507 V C -0.886 175.306 176.094 0.163 0.000 1.157 507 V CA -1.228 61.143 62.300 0.118 0.000 1.041 507 V CB 1.863 33.595 31.823 -0.153 0.000 1.071 507 V HN 0.534 nan 8.190 nan 0.000 0.441 508 D N 0.874 121.414 120.400 0.233 0.000 2.277 508 D HA 0.585 4.156 4.640 -1.780 0.000 0.250 508 D C -0.760 175.698 176.300 0.263 0.000 1.032 508 D CA 0.221 54.348 54.000 0.212 0.000 0.947 508 D CB 0.851 41.756 40.800 0.175 0.000 1.159 508 D HN 0.826 nan 8.370 nan 0.000 0.460 509 H N 0.865 120.001 119.070 0.110 0.000 3.087 509 H HA 0.076 3.563 4.556 -1.781 0.000 0.348 509 H C -0.266 175.097 175.328 0.057 0.000 1.092 509 H CA -0.370 55.734 56.048 0.092 0.000 1.285 509 H CB 1.666 31.466 29.762 0.064 0.000 1.875 509 H HN 0.192 nan 8.280 nan 0.000 0.512 510 D N 1.997 122.379 120.400 -0.031 0.000 2.221 510 D HA -0.102 3.469 4.640 -1.780 0.000 0.204 510 D C 1.440 177.816 176.300 0.126 0.000 0.982 510 D CA 1.159 55.178 54.000 0.031 0.000 0.857 510 D CB 0.330 41.104 40.800 -0.044 0.000 0.934 510 D HN 0.328 nan 8.370 nan 0.000 0.475 511 S N -0.546 115.358 115.700 0.340 0.000 2.489 511 S HA 0.116 3.517 4.470 -1.780 0.000 0.228 511 S C 1.129 175.759 174.600 0.050 0.000 0.995 511 S CA 0.494 58.815 58.200 0.200 0.000 0.934 511 S CB 0.383 63.711 63.200 0.214 0.000 0.771 511 S HN 0.300 nan 8.310 nan 0.000 0.522 512 A N 2.465 125.324 122.820 0.065 0.000 3.258 512 A HA 0.500 3.752 4.320 -1.780 0.000 0.318 512 A C -2.692 174.903 177.584 0.017 0.000 0.990 512 A CA -1.363 50.630 52.037 -0.073 0.000 0.885 512 A CB 0.317 19.253 19.000 -0.107 0.000 1.090 512 A HN 0.145 nan 8.150 nan 0.000 0.479 513 P HA 0.279 nan 4.420 nan 0.000 0.274 513 P C 0.111 177.443 177.300 0.052 0.000 1.260 513 P CA -0.274 62.852 63.100 0.043 0.000 0.793 513 P CB 0.662 32.379 31.700 0.028 0.000 1.048 514 L N 1.192 122.455 121.223 0.067 0.000 2.506 514 L HA 0.058 3.330 4.340 -1.780 0.000 0.281 514 L C 1.135 178.039 176.870 0.057 0.000 1.228 514 L CA 0.412 55.298 54.840 0.076 0.000 0.850 514 L CB -0.555 41.547 42.059 0.071 0.000 1.110 514 L HN 0.606 nan 8.230 nan 0.000 0.496 515 N N -0.222 118.517 118.700 0.065 0.000 2.831 515 N HA 0.258 3.930 4.740 -1.780 0.000 0.276 515 N C -0.178 175.362 175.510 0.049 0.000 1.416 515 N CA -0.916 52.163 53.050 0.047 0.000 0.799 515 N CB 0.426 38.938 38.487 0.041 0.000 1.554 515 N HN 0.461 nan 8.380 nan 0.000 0.541 516 N N -0.616 118.105 118.700 0.036 0.000 2.336 516 N HA 0.082 3.753 4.740 -1.780 0.000 0.189 516 N C 0.409 175.937 175.510 0.030 0.000 1.113 516 N CA 0.236 53.305 53.050 0.032 0.000 0.858 516 N CB 0.067 38.568 38.487 0.023 0.000 0.970 516 N HN 0.544 nan 8.380 nan 0.000 0.471 517 R N -0.582 119.940 120.500 0.036 0.000 2.105 517 R HA 0.287 3.558 4.340 -1.780 0.000 0.214 517 R C 0.087 176.406 176.300 0.031 0.000 1.091 517 R CA 0.504 56.623 56.100 0.031 0.000 1.007 517 R CB 0.169 30.490 30.300 0.036 0.000 0.912 517 R HN 0.115 nan 8.270 nan 0.000 0.450 518 C N 0.756 120.087 119.300 0.052 0.000 2.529 518 C HA 0.524 3.915 4.460 -1.780 0.000 0.329 518 C C 0.156 175.180 174.990 0.056 0.000 1.194 518 C CA -0.980 58.067 59.018 0.049 0.000 1.779 518 C CB 2.106 29.895 27.740 0.082 0.000 2.322 518 C HN 0.063 nan 8.230 nan 0.000 0.500 519 V N 2.656 122.596 119.914 0.042 0.000 2.465 519 V HA 0.353 3.405 4.120 -1.780 0.000 0.279 519 V C 0.299 176.436 176.094 0.072 0.000 1.045 519 V CA -0.309 62.028 62.300 0.063 0.000 0.938 519 V CB 1.025 32.889 31.823 0.070 0.000 0.986 519 V HN 0.767 nan 8.190 nan 0.000 0.467 520 R N 4.310 124.863 120.500 0.088 0.000 2.242 520 R HA 0.521 3.793 4.340 -1.780 0.000 0.334 520 R C 0.099 176.450 176.300 0.085 0.000 1.071 520 R CA 0.272 56.429 56.100 0.096 0.000 0.922 520 R CB 0.101 30.468 30.300 0.111 0.000 1.023 520 R HN 0.883 nan 8.270 nan 0.000 0.458 521 A N 4.148 127.009 122.820 0.069 0.000 2.287 521 A HA 0.516 3.768 4.320 -1.780 0.000 0.273 521 A C -0.567 177.056 177.584 0.066 0.000 1.091 521 A CA -0.423 51.650 52.037 0.060 0.000 0.817 521 A CB 0.537 19.553 19.000 0.027 0.000 1.069 521 A HN 0.587 nan 8.150 nan 0.000 0.492 522 K N 0.642 121.079 120.400 0.062 0.000 2.324 522 K HA 0.609 3.860 4.320 -1.780 0.000 0.253 522 K C -0.889 175.747 176.600 0.061 0.000 0.932 522 K CA -0.171 56.161 56.287 0.075 0.000 0.799 522 K CB 1.720 34.268 32.500 0.080 0.000 1.154 522 K HN 0.760 nan 8.250 nan 0.000 0.425 523 I N -0.902 119.711 120.570 0.071 0.000 2.828 523 I HA 0.583 3.685 4.170 -1.780 0.000 0.302 523 I C -0.896 175.289 176.117 0.113 0.000 1.101 523 I CA -0.833 60.499 61.300 0.053 0.000 1.031 523 I CB 2.516 40.498 38.000 -0.028 0.000 1.231 523 I HN 0.301 nan 8.210 nan 0.000 0.427 524 N N 4.040 122.806 118.700 0.109 0.000 2.581 524 N HA 0.547 4.219 4.740 -1.780 0.000 0.279 524 N C -2.043 173.548 175.510 0.135 0.000 1.124 524 N CA -0.279 52.881 53.050 0.182 0.000 0.833 524 N CB 1.788 40.369 38.487 0.157 0.000 1.338 524 N HN 0.600 nan 8.380 nan 0.000 0.533 525 V N 1.121 121.092 119.914 0.094 0.000 2.823 525 V HA 0.992 4.043 4.120 -1.780 0.000 0.312 525 V C -0.408 175.604 176.094 -0.137 0.000 1.072 525 V CA -0.848 61.413 62.300 -0.066 0.000 0.937 525 V CB 1.621 33.408 31.823 -0.061 0.000 1.013 525 V HN 0.784 nan 8.190 nan 0.000 0.430 526 A N 4.372 126.983 122.820 -0.349 0.000 2.455 526 A HA 0.866 4.118 4.320 -1.780 0.000 0.300 526 A C -1.043 176.396 177.584 -0.241 0.000 1.040 526 A CA -0.513 51.322 52.037 -0.338 0.000 0.697 526 A CB 1.848 20.359 19.000 -0.815 0.000 1.265 526 A HN 0.866 nan 8.150 nan 0.000 0.407 527 M N 3.109 122.675 119.600 -0.058 0.000 2.227 527 M HA 0.677 4.089 4.480 -1.780 0.000 0.335 527 M C -1.795 174.523 176.300 0.030 0.000 1.053 527 M CA -0.516 54.756 55.300 -0.047 0.000 0.973 527 M CB 0.687 33.132 32.600 -0.258 0.000 1.623 527 M HN 0.601 nan 8.290 nan 0.000 0.434 528 I N 4.630 125.224 120.570 0.039 0.000 2.447 528 I HA 0.426 3.527 4.170 -1.780 0.000 0.287 528 I C -1.247 174.924 176.117 0.089 0.000 1.023 528 I CA -0.634 60.708 61.300 0.069 0.000 1.083 528 I CB 1.662 39.685 38.000 0.039 0.000 1.245 528 I HN 0.665 nan 8.210 nan 0.000 0.434 529 C N 4.766 124.147 119.300 0.135 0.000 2.498 529 C HA 0.586 3.978 4.460 -1.780 0.000 0.316 529 C C -0.382 174.704 174.990 0.159 0.000 1.209 529 C CA -0.648 58.452 59.018 0.136 0.000 1.518 529 C CB 1.777 29.609 27.740 0.154 0.000 2.147 529 C HN 0.683 nan 8.230 nan 0.000 0.483 530 Q N 0.888 120.759 119.800 0.117 0.000 2.347 530 Q HA 0.507 3.779 4.340 -1.780 0.000 0.271 530 Q C -0.995 175.069 176.000 0.107 0.000 1.064 530 Q CA -0.330 55.546 55.803 0.122 0.000 0.800 530 Q CB 2.344 31.130 28.738 0.079 0.000 1.304 530 Q HN 0.698 nan 8.270 nan 0.000 0.438 531 T N 2.730 117.366 114.554 0.136 0.000 2.771 531 T HA 0.414 3.696 4.350 -1.780 0.000 0.291 531 T C -0.136 174.627 174.700 0.104 0.000 0.954 531 T CA -0.479 61.694 62.100 0.123 0.000 1.045 531 T CB 0.260 69.239 68.868 0.185 0.000 0.917 531 T HN 0.279 nan 8.240 nan 0.000 0.484 532 L N 3.701 124.969 121.223 0.075 0.000 2.275 532 L HA 0.596 3.867 4.340 -1.780 0.000 0.288 532 L C -0.359 176.556 176.870 0.074 0.000 1.046 532 L CA -1.034 53.844 54.840 0.063 0.000 0.805 532 L CB 1.245 43.328 42.059 0.040 0.000 1.193 532 L HN 0.341 nan 8.230 nan 0.000 0.426 533 V N 1.547 121.506 119.914 0.076 0.000 2.513 533 V HA 0.461 3.513 4.120 -1.780 0.000 0.299 533 V C -0.055 176.068 176.094 0.048 0.000 1.035 533 V CA -0.573 61.778 62.300 0.085 0.000 0.889 533 V CB 1.838 33.719 31.823 0.097 0.000 0.988 533 V HN 0.851 nan 8.190 nan 0.000 0.440 534 S N 4.317 120.044 115.700 0.045 0.000 2.669 534 S HA 0.560 3.961 4.470 -1.780 0.000 0.315 534 S C -2.790 171.825 174.600 0.025 0.000 1.106 534 S CA -1.572 56.644 58.200 0.027 0.000 1.107 534 S CB 1.160 64.373 63.200 0.021 0.000 0.990 534 S HN 0.546 nan 8.310 nan 0.000 0.471 535 P HA 0.099 nan 4.420 nan 0.000 0.266 535 P C -2.051 175.256 177.300 0.012 0.000 1.180 535 P CA -0.273 62.833 63.100 0.010 0.000 0.765 535 P CB -0.118 31.582 31.700 0.001 0.000 0.806 536 P HA 0.273 nan 4.420 nan 0.000 0.346 536 P C -0.679 176.626 177.300 0.007 0.000 1.263 536 P CA -0.265 62.842 63.100 0.012 0.000 0.777 536 P CB 0.159 31.868 31.700 0.016 0.000 1.541 537 E N -0.477 119.727 120.200 0.006 0.000 2.480 537 E HA 0.380 3.661 4.350 -1.780 0.000 0.258 537 E C 1.076 177.678 176.600 0.004 0.000 0.984 537 E CA 0.392 56.794 56.400 0.004 0.000 0.930 537 E CB -1.570 28.132 29.700 0.003 0.000 0.936 537 E HN 0.810 nan 8.360 nan 0.000 0.466 538 G N 2.706 111.507 108.800 0.002 0.000 2.611 538 G HA2 -0.348 2.543 3.960 -1.780 0.000 0.301 538 G HA3 -0.348 2.543 3.960 -1.780 0.000 0.301 538 G C 0.718 175.619 174.900 0.002 0.000 1.233 538 G CA 0.407 45.508 45.100 0.001 0.000 0.993 538 G HN 0.889 nan 8.290 nan 0.000 0.553 539 N N 1.873 120.575 118.700 0.002 0.000 2.279 539 N HA 0.165 3.837 4.740 -1.780 0.000 0.226 539 N C 0.722 176.235 175.510 0.004 0.000 1.126 539 N CA 0.326 53.377 53.050 0.002 0.000 0.846 539 N CB 0.513 39.001 38.487 0.001 0.000 1.050 539 N HN 0.612 nan 8.380 nan 0.000 0.502 540 Q N 0.357 120.160 119.800 0.006 0.000 2.368 540 Q HA 0.185 3.457 4.340 -1.780 0.000 0.237 540 Q C -0.098 175.909 176.000 0.012 0.000 0.987 540 Q CA 0.070 55.879 55.803 0.009 0.000 0.896 540 Q CB 1.366 30.109 28.738 0.009 0.000 1.241 540 Q HN 0.200 nan 8.270 nan 0.000 0.485 541 E N 0.810 121.021 120.200 0.018 0.000 2.283 541 E HA 0.215 3.497 4.350 -1.780 0.000 0.267 541 E C -0.303 176.321 176.600 0.041 0.000 1.045 541 E CA -0.736 55.679 56.400 0.026 0.000 0.884 541 E CB 0.861 30.578 29.700 0.029 0.000 1.106 541 E HN 0.375 nan 8.360 nan 0.000 0.408 542 I N 2.469 123.075 120.570 0.060 0.000 2.752 542 I HA -0.095 3.006 4.170 -1.780 0.000 0.289 542 I C 0.769 176.946 176.117 0.100 0.000 1.197 542 I CA 0.916 62.273 61.300 0.095 0.000 1.432 542 I CB -0.501 37.599 38.000 0.168 0.000 1.359 542 I HN 0.485 nan 8.210 nan 0.000 0.571 543 S N 6.856 122.598 115.700 0.069 0.000 2.806 543 S HA 0.521 3.923 4.470 -1.780 0.000 0.315 543 S C 0.794 175.408 174.600 0.024 0.000 1.127 543 S CA -0.906 57.318 58.200 0.040 0.000 0.918 543 S CB 1.943 65.153 63.200 0.017 0.000 1.240 543 S HN 0.555 nan 8.310 nan 0.000 0.552 544 R N 0.062 120.552 120.500 -0.015 0.000 2.285 544 R HA 0.012 3.283 4.340 -1.780 0.000 0.213 544 R C 0.280 176.562 176.300 -0.029 0.000 1.068 544 R CA 1.315 57.390 56.100 -0.043 0.000 1.004 544 R CB -0.515 29.740 30.300 -0.074 0.000 0.873 544 R HN 0.680 nan 8.270 nan 0.000 0.467 545 D N -0.139 120.253 120.400 -0.014 0.000 2.347 545 D HA -0.047 3.525 4.640 -1.780 0.000 0.215 545 D C 0.701 177.002 176.300 0.001 0.000 0.976 545 D CA 0.602 54.595 54.000 -0.012 0.000 0.884 545 D CB 0.121 40.915 40.800 -0.010 0.000 0.915 545 D HN 0.127 nan 8.370 nan 0.000 0.526 546 N N 0.657 119.368 118.700 0.018 0.000 2.230 546 N HA 0.137 3.809 4.740 -1.780 0.000 0.202 546 N C 0.172 175.710 175.510 0.047 0.000 1.119 546 N CA 0.097 53.168 53.050 0.034 0.000 0.851 546 N CB 0.985 39.502 38.487 0.050 0.000 0.990 546 N HN 0.398 nan 8.380 nan 0.000 0.497 547 I N -2.391 118.198 120.570 0.031 0.000 2.689 547 I HA 0.635 3.737 4.170 -1.780 0.000 0.299 547 I C -1.310 174.807 176.117 -0.001 0.000 1.059 547 I CA -1.256 60.066 61.300 0.036 0.000 1.055 547 I CB 2.310 40.333 38.000 0.037 0.000 1.243 547 I HN -0.319 nan 8.210 nan 0.000 0.425 548 L N 5.739 126.966 121.223 0.006 0.000 2.464 548 L HA 0.587 3.859 4.340 -1.780 0.000 0.266 548 L C -1.346 175.518 176.870 -0.010 0.000 0.965 548 L CA -0.238 54.592 54.840 -0.017 0.000 0.833 548 L CB 1.693 43.748 42.059 -0.006 0.000 1.296 548 L HN 0.977 nan 8.230 nan 0.000 0.405 549 C N 4.793 124.069 119.300 -0.040 0.000 2.273 549 C HA 0.572 3.964 4.460 -1.780 0.000 0.328 549 C C -0.010 174.967 174.990 -0.023 0.000 1.275 549 C CA -0.671 58.334 59.018 -0.022 0.000 1.704 549 C CB -0.095 27.617 27.740 -0.047 0.000 2.326 549 C HN 0.872 nan 8.230 nan 0.000 0.517 550 K N 6.033 126.442 120.400 0.014 0.000 2.248 550 K HA 0.568 3.820 4.320 -1.780 0.000 0.281 550 K C -0.712 175.911 176.600 0.039 0.000 1.054 550 K CA 0.192 56.494 56.287 0.026 0.000 0.903 550 K CB 0.833 33.353 32.500 0.033 0.000 1.077 550 K HN 0.651 nan 8.250 nan 0.000 0.474 551 I N 2.045 122.643 120.570 0.048 0.000 2.441 551 I HA 0.220 3.322 4.170 -1.780 0.000 0.295 551 I C -0.204 175.965 176.117 0.087 0.000 0.994 551 I CA -0.631 60.708 61.300 0.065 0.000 1.144 551 I CB 2.219 40.254 38.000 0.057 0.000 1.314 551 I HN 0.457 nan 8.210 nan 0.000 0.445 552 T N 5.214 119.815 114.554 0.079 0.000 2.786 552 T HA 0.357 3.638 4.350 -1.780 0.000 0.283 552 T C -1.239 173.527 174.700 0.110 0.000 0.992 552 T CA -0.393 61.754 62.100 0.078 0.000 0.954 552 T CB 0.695 69.581 68.868 0.029 0.000 0.934 552 T HN 0.354 nan 8.240 nan 0.000 0.440 553 Y N 4.540 124.845 120.300 0.007 0.000 2.341 553 Y HA 0.629 5.227 4.550 0.080 0.000 0.338 553 Y C -0.766 175.150 175.900 0.027 0.000 0.965 553 Y CA -0.981 57.122 58.100 0.005 0.000 1.108 553 Y CB 1.053 39.539 38.460 0.045 0.000 1.180 553 Y HN 0.487 nan 8.280 nan 0.000 0.458 554 V N 2.683 122.304 119.914 -0.489 0.000 2.588 554 V HA 1.009 4.061 4.120 -1.780 0.000 0.304 554 V C -0.952 174.872 176.094 -0.449 0.000 1.042 554 V CA -0.669 61.460 62.300 -0.285 0.000 0.877 554 V CB 1.104 32.901 31.823 -0.043 0.000 0.996 554 V HN 1.120 nan 8.190 nan 0.000 0.425 555 A N 3.794 126.460 122.820 -0.257 0.000 2.353 555 A HA 0.819 4.070 4.320 -1.780 0.000 0.299 555 A C -0.717 176.841 177.584 -0.044 0.000 1.089 555 A CA -0.651 51.281 52.037 -0.175 0.000 0.736 555 A CB 1.129 20.044 19.000 -0.143 0.000 1.195 555 A HN 0.846 nan 8.150 nan 0.000 0.447 556 N N 1.856 120.561 118.700 0.009 0.000 2.531 556 N HA 0.474 4.145 4.740 -1.780 0.000 0.268 556 N C -1.429 174.100 175.510 0.031 0.000 1.023 556 N CA -0.154 52.908 53.050 0.020 0.000 0.896 556 N CB 2.177 40.683 38.487 0.032 0.000 1.233 556 N HN 0.321 nan 8.380 nan 0.000 0.512 557 V N 2.226 122.158 119.914 0.031 0.000 2.588 557 V HA 0.353 3.404 4.120 -1.780 0.000 0.304 557 V C -0.190 175.919 176.094 0.025 0.000 1.042 557 V CA -0.890 61.435 62.300 0.042 0.000 0.877 557 V CB 2.239 34.109 31.823 0.080 0.000 0.996 557 V HN 0.533 nan 8.190 nan 0.000 0.425 558 N N 6.311 125.029 118.700 0.030 0.000 2.511 558 N HA 0.425 4.097 4.740 -1.780 0.000 0.249 558 N C -1.745 173.792 175.510 0.046 0.000 0.971 558 N CA -2.197 50.868 53.050 0.025 0.000 0.938 558 N CB 2.274 40.778 38.487 0.029 0.000 1.131 558 N HN 0.292 nan 8.380 nan 0.000 0.505 559 P HA 0.146 nan 4.420 nan 0.000 0.241 559 P C 0.566 177.946 177.300 0.133 0.000 1.191 559 P CA 0.452 63.624 63.100 0.120 0.000 0.771 559 P CB -0.075 31.745 31.700 0.200 0.000 0.929 560 G N -0.417 108.440 108.800 0.095 0.000 2.877 560 G HA2 0.131 3.023 3.960 -1.780 0.000 0.279 560 G HA3 0.131 3.023 3.960 -1.780 0.000 0.279 560 G C 0.317 175.303 174.900 0.143 0.000 1.431 560 G CA -0.063 45.100 45.100 0.105 0.000 0.883 560 G HN 0.599 nan 8.290 nan 0.000 0.547 561 G N -1.121 107.769 108.800 0.151 0.000 2.564 561 G HA2 0.113 3.005 3.960 -1.780 0.000 0.273 561 G HA3 0.113 3.005 3.960 -1.780 0.000 0.273 561 G C 0.073 175.131 174.900 0.263 0.000 1.242 561 G CA 1.285 46.506 45.100 0.202 0.000 0.951 561 G HN 2.407 nan 8.290 nan 0.000 0.564 562 W N 0.360 121.725 121.300 0.108 0.000 3.138 562 W HA 0.724 4.320 4.660 -1.773 0.000 0.331 562 W C -0.178 176.414 176.519 0.121 0.000 1.166 562 W CA 0.258 57.652 57.345 0.082 0.000 1.212 562 W CB 1.553 31.047 29.460 0.057 0.000 1.399 562 W HN 1.517 nan 8.180 nan 0.000 0.514 563 A N 5.178 127.608 122.820 -0.651 0.000 2.606 563 A HA 0.778 4.030 4.320 -1.780 0.000 0.293 563 A C -2.984 173.808 177.584 -1.321 0.000 1.082 563 A CA -1.424 50.238 52.037 -0.625 0.000 0.685 563 A CB 1.263 20.080 19.000 -0.305 0.000 1.284 563 A HN 0.330 nan 8.150 nan 0.000 0.408 564 P HA 0.337 nan 4.420 nan 0.000 0.268 564 P C 0.885 177.870 177.300 -0.524 0.000 1.204 564 P CA 0.584 63.296 63.100 -0.646 0.000 0.768 564 P CB 1.059 32.627 31.700 -0.220 0.000 0.842 565 A N 3.212 125.787 122.820 -0.408 0.000 1.877 565 A HA -0.191 3.061 4.320 -1.780 0.000 0.216 565 A C 2.206 179.642 177.584 -0.246 0.000 1.186 565 A CA 2.280 54.130 52.037 -0.312 0.000 0.620 565 A CB -1.682 17.190 19.000 -0.213 0.000 0.822 565 A HN 0.604 nan 8.150 nan 0.000 0.443 566 S N -0.577 115.014 115.700 -0.182 0.000 2.399 566 S HA -0.107 3.294 4.470 -1.780 0.000 0.231 566 S C 1.730 176.237 174.600 -0.155 0.000 1.022 566 S CA 1.467 59.588 58.200 -0.133 0.000 0.983 566 S CB -0.748 62.403 63.200 -0.083 0.000 0.803 566 S HN 0.230 nan 8.310 nan 0.000 0.480 567 V N 1.804 121.588 119.914 -0.216 0.000 2.323 567 V HA -0.007 3.045 4.120 -1.780 0.000 0.244 567 V C 2.548 178.428 176.094 -0.357 0.000 1.041 567 V CA 1.537 63.690 62.300 -0.245 0.000 1.025 567 V CB -0.700 30.959 31.823 -0.274 0.000 0.656 567 V HN 0.464 nan 8.190 nan 0.000 0.451 568 L N -0.496 120.428 121.223 -0.499 0.000 2.046 568 L HA -0.186 3.086 4.340 -1.780 0.000 0.208 568 L C 2.751 179.460 176.870 -0.269 0.000 1.077 568 L CA 1.699 56.216 54.840 -0.538 0.000 0.747 568 L CB -0.583 41.145 42.059 -0.553 0.000 0.896 568 L HN 0.247 nan 8.230 nan 0.000 0.432 569 R N -0.222 120.159 120.500 -0.198 0.000 2.092 569 R HA -0.089 3.183 4.340 -1.780 0.000 0.231 569 R C 2.401 178.666 176.300 -0.058 0.000 1.119 569 R CA 1.190 57.226 56.100 -0.105 0.000 0.970 569 R CB -0.401 29.840 30.300 -0.098 0.000 0.864 569 R HN 0.342 nan 8.270 nan 0.000 0.440 570 A N 0.835 123.612 122.820 -0.072 0.000 1.929 570 A HA -0.093 3.159 4.320 -1.780 0.000 0.216 570 A C 2.277 179.859 177.584 -0.004 0.000 1.176 570 A CA 1.325 53.344 52.037 -0.029 0.000 0.628 570 A CB -0.548 18.434 19.000 -0.030 0.000 0.816 570 A HN 0.245 nan 8.150 nan 0.000 0.444 571 V N -0.835 119.063 119.914 -0.027 0.000 2.427 571 V HA -0.060 2.992 4.120 -1.780 0.000 0.248 571 V C 2.454 178.582 176.094 0.057 0.000 1.051 571 V CA 2.169 64.484 62.300 0.025 0.000 1.048 571 V CB -0.894 30.972 31.823 0.071 0.000 0.666 571 V HN 0.533 nan 8.190 nan 0.000 0.456 572 A N 0.127 123.000 122.820 0.087 0.000 1.902 572 A HA -0.211 3.041 4.320 -1.780 0.000 0.217 572 A C 2.315 180.068 177.584 0.281 0.000 1.181 572 A CA 2.170 54.375 52.037 0.280 0.000 0.623 572 A CB -0.652 18.506 19.000 0.264 0.000 0.818 572 A HN 0.621 nan 8.150 nan 0.000 0.443 573 K N -1.059 119.426 120.400 0.142 0.000 2.211 573 K HA -0.111 3.140 4.320 -1.780 0.000 0.203 573 K C 2.345 179.008 176.600 0.104 0.000 1.050 573 K CA 1.327 57.680 56.287 0.111 0.000 0.945 573 K CB -0.088 32.443 32.500 0.053 0.000 0.732 573 K HN 0.517 nan 8.250 nan 0.000 0.451 574 R N 0.775 121.328 120.500 0.089 0.000 2.057 574 R HA -0.064 3.208 4.340 -1.780 0.000 0.224 574 R C 1.633 177.981 176.300 0.079 0.000 1.136 574 R CA 1.109 57.252 56.100 0.071 0.000 0.968 574 R CB 0.225 30.557 30.300 0.054 0.000 0.863 574 R HN 0.016 nan 8.270 nan 0.000 0.433 575 E N -0.338 119.896 120.200 0.057 0.000 2.170 575 E HA -0.109 3.172 4.350 -1.780 0.000 0.191 575 E C 1.800 178.416 176.600 0.027 0.000 0.981 575 E CA 0.856 57.255 56.400 -0.002 0.000 0.830 575 E CB -0.112 29.512 29.700 -0.126 0.000 0.775 575 E HN 0.408 nan 8.360 nan 0.000 0.470 576 Y N 0.562 120.962 120.300 0.166 0.000 2.184 576 Y HA -0.062 3.423 4.550 -1.775 0.000 0.290 576 Y C -0.514 175.495 175.900 0.182 0.000 1.129 576 Y CA 1.170 59.414 58.100 0.240 0.000 1.144 576 Y CB -1.495 37.097 38.460 0.219 0.000 0.995 576 Y HN 0.139 nan 8.280 nan 0.000 0.513 577 P HA -0.160 nan 4.420 nan 0.000 0.217 577 P C 1.298 178.633 177.300 0.058 0.000 1.151 577 P CA 1.845 64.999 63.100 0.091 0.000 0.828 577 P CB -0.005 31.728 31.700 0.055 0.000 0.788 578 K N -0.715 119.745 120.400 0.101 0.000 2.057 578 K HA -0.175 3.077 4.320 -1.780 0.000 0.207 578 K C 2.022 178.703 176.600 0.136 0.000 1.049 578 K CA 1.253 57.598 56.287 0.096 0.000 0.931 578 K CB -0.666 31.894 32.500 0.101 0.000 0.714 578 K HN -0.016 nan 8.250 nan 0.000 0.440 579 F N 1.537 121.526 119.950 0.065 0.000 2.095 579 F HA -0.155 3.278 4.527 -1.824 0.000 0.298 579 F C 1.522 177.385 175.800 0.103 0.000 1.104 579 F CA 1.394 59.459 58.000 0.108 0.000 1.232 579 F CB -0.468 38.567 39.000 0.058 0.000 0.987 579 F HN -0.032 nan 8.300 nan 0.000 0.475 580 L N 0.304 121.107 121.223 -0.701 0.000 2.093 580 L HA -0.151 3.121 4.340 -1.780 0.000 0.208 580 L C 2.667 179.361 176.870 -0.293 0.000 1.085 580 L CA 1.670 56.031 54.840 -0.800 0.000 0.755 580 L CB -0.689 41.106 42.059 -0.439 0.000 0.904 580 L HN 0.179 nan 8.230 nan 0.000 0.435 581 K N 0.318 120.636 120.400 -0.136 0.000 2.025 581 K HA -0.215 3.036 4.320 -1.780 0.000 0.207 581 K C 2.344 178.927 176.600 -0.028 0.000 1.049 581 K CA 1.268 57.534 56.287 -0.034 0.000 0.933 581 K CB 0.034 32.527 32.500 -0.012 0.000 0.714 581 K HN 0.058 nan 8.250 nan 0.000 0.438 582 R N -0.384 120.122 120.500 0.011 0.000 2.066 582 R HA -0.135 3.136 4.340 -1.780 0.000 0.232 582 R C 2.203 178.551 176.300 0.080 0.000 1.131 582 R CA 1.515 57.664 56.100 0.083 0.000 0.955 582 R CB -0.476 29.927 30.300 0.173 0.000 0.851 582 R HN 0.233 nan 8.270 nan 0.000 0.432 583 F N 1.727 121.605 119.950 -0.121 0.000 2.069 583 F HA -0.247 3.229 4.527 -1.752 0.000 0.298 583 F C 2.344 177.986 175.800 -0.263 0.000 1.113 583 F CA 2.431 60.238 58.000 -0.323 0.000 1.214 583 F CB -0.958 37.620 39.000 -0.704 0.000 0.978 583 F HN 0.199 nan 8.300 nan 0.000 0.474 584 T N -2.664 111.617 114.554 -0.456 0.000 2.788 584 T HA -0.154 3.128 4.350 -1.780 0.000 0.268 584 T C 2.124 176.585 174.700 -0.399 0.000 1.044 584 T CA 1.584 63.378 62.100 -0.509 0.000 1.139 584 T CB -0.946 67.716 68.868 -0.344 0.000 0.867 584 T HN 0.270 nan 8.240 nan 0.000 0.454 585 S N 0.439 116.000 115.700 -0.232 0.000 2.428 585 S HA 0.052 3.453 4.470 -1.780 0.000 0.230 585 S C 1.520 176.010 174.600 -0.184 0.000 1.014 585 S CA 0.620 58.721 58.200 -0.166 0.000 0.957 585 S CB -0.546 62.613 63.200 -0.069 0.000 0.784 585 S HN 0.676 nan 8.310 nan 0.000 0.499 586 Y N 2.529 122.639 120.300 -0.317 0.000 2.163 586 Y HA -0.124 3.357 4.550 -1.781 0.000 0.288 586 Y C 2.122 177.724 175.900 -0.498 0.000 1.136 586 Y CA 1.017 58.934 58.100 -0.305 0.000 1.147 586 Y CB -0.587 37.748 38.460 -0.208 0.000 0.987 586 Y HN 0.013 nan 8.280 nan 0.000 0.509 587 V N 0.972 120.428 119.914 -0.764 0.000 2.287 587 V HA -0.379 2.673 4.120 -1.780 0.000 0.248 587 V C 2.302 177.988 176.094 -0.679 0.000 1.053 587 V CA 2.391 64.115 62.300 -0.961 0.000 1.027 587 V CB -0.890 30.432 31.823 -0.834 0.000 0.646 587 V HN 0.468 nan 8.190 nan 0.000 0.447 588 Q N -0.369 119.142 119.800 -0.481 0.000 2.112 588 Q HA -0.274 2.998 4.340 -1.780 0.000 0.206 588 Q C 2.319 178.128 176.000 -0.318 0.000 0.987 588 Q CA 2.088 57.688 55.803 -0.339 0.000 0.858 588 Q CB -0.216 28.368 28.738 -0.257 0.000 0.905 588 Q HN 0.720 nan 8.270 nan 0.000 0.420 589 E N 0.192 120.184 120.200 -0.348 0.000 2.072 589 E HA -0.128 3.154 4.350 -1.780 0.000 0.191 589 E C 1.900 178.307 176.600 -0.322 0.000 0.985 589 E CA 0.629 56.859 56.400 -0.284 0.000 0.801 589 E CB 0.136 29.699 29.700 -0.229 0.000 0.750 589 E HN 0.125 nan 8.360 nan 0.000 0.452 590 K N 0.202 120.294 120.400 -0.513 0.000 2.296 590 K HA -0.031 3.221 4.320 -1.780 0.000 0.200 590 K C 2.121 178.562 176.600 -0.265 0.000 1.048 590 K CA 1.280 57.306 56.287 -0.437 0.000 0.966 590 K CB -0.018 32.044 32.500 -0.730 0.000 0.754 590 K HN 0.262 nan 8.250 nan 0.000 0.466 591 T N -1.817 112.559 114.554 -0.297 0.000 3.037 591 T HA 0.272 3.554 4.350 -1.780 0.000 0.251 591 T C 0.955 175.566 174.700 -0.148 0.000 1.079 591 T CA -0.084 61.906 62.100 -0.182 0.000 1.067 591 T CB 0.067 68.813 68.868 -0.204 0.000 0.948 591 T HN 0.055 nan 8.240 nan 0.000 0.496 592 A N 0.991 123.716 122.820 -0.159 0.000 2.567 592 A HA 0.491 3.743 4.320 -1.780 0.000 0.240 592 A C 1.778 179.309 177.584 -0.089 0.000 1.053 592 A CA 0.394 52.358 52.037 -0.121 0.000 0.755 592 A CB -1.175 17.754 19.000 -0.118 0.000 0.978 592 A HN 1.497 nan 8.150 nan 0.000 0.507 593 G N 1.867 110.622 108.800 -0.074 0.000 2.205 593 G HA2 -0.244 2.648 3.960 -1.780 0.000 0.261 593 G HA3 -0.244 2.648 3.960 -1.780 0.000 0.261 593 G C 0.316 175.186 174.900 -0.050 0.000 0.980 593 G CA 0.881 45.949 45.100 -0.054 0.000 0.632 593 G HN 0.863 nan 8.290 nan 0.000 0.533 594 K N 0.911 121.273 120.400 -0.062 0.000 2.095 594 K HA 0.520 3.772 4.320 -1.780 0.000 0.252 594 K C -2.443 174.120 176.600 -0.062 0.000 0.977 594 K CA -1.996 54.258 56.287 -0.055 0.000 0.900 594 K CB 1.113 33.579 32.500 -0.056 0.000 1.060 594 K HN -0.027 nan 8.250 nan 0.000 0.449 595 P HA 0.007 nan 4.420 nan 0.000 0.266 595 P C -0.571 176.671 177.300 -0.096 0.000 1.195 595 P CA 0.203 63.277 63.100 -0.044 0.000 0.768 595 P CB 0.310 31.999 31.700 -0.019 0.000 0.838 596 I N 2.967 123.459 120.570 -0.131 0.000 2.396 596 I HA 0.063 3.165 4.170 -1.780 0.000 0.289 596 I C 0.530 176.434 176.117 -0.355 0.000 1.056 596 I CA -0.554 60.544 61.300 -0.337 0.000 1.365 596 I CB 0.411 38.058 38.000 -0.588 0.000 1.407 596 I HN 0.203 nan 8.210 nan 0.000 0.509 597 L N 8.627 129.634 121.223 -0.361 0.000 2.268 597 L HA 0.406 3.678 4.340 -1.780 0.000 0.289 597 L C -0.559 176.132 176.870 -0.298 0.000 1.064 597 L CA 0.341 55.007 54.840 -0.291 0.000 0.824 597 L CB -0.239 41.590 42.059 -0.383 0.000 1.202 597 L HN 0.239 nan 8.230 nan 0.000 0.433 598 F N 0.000 119.978 119.950 0.046 0.000 2.286 598 F HA 0.000 3.459 4.527 -1.780 0.000 0.279 598 F CA 0.000 58.085 58.000 0.142 0.000 1.383 598 F CB 0.000 39.072 39.000 0.120 0.000 1.145 598 F HN 0.000 nan 8.300 nan 0.000 0.574