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 2z9z_1_A DATA FIRST_RESID 364 DATA SEQUENCE THRFVQKVEE MVQNHMTYSL QDVGGDANWQ LVVEEGEMKV YRREVEENGI DATA SEQUENCE VLDPLKATHA VKGVTGHEVC NYFWNVDVRN DWETTIENFH VVETLADNAI DATA SEQUENCE IIYQTHKRVW PASQRDVLYL SVIRKIPALT ENDPETWIVC AFSVDHDSAP 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 0.000 174.699 174.700 -0.002 0.000 1.109 364 T CA 0.000 62.102 62.100 0.004 0.000 1.349 364 T CB 0.000 68.911 68.868 0.072 0.000 0.612 365 H N 2.762 121.880 119.070 0.080 0.000 2.581 365 H HA 0.589 5.143 4.556 -0.003 0.000 0.369 365 H C 1.679 177.046 175.328 0.064 0.000 1.351 365 H CA -0.264 55.837 56.048 0.088 0.000 1.434 365 H CB 0.543 30.391 29.762 0.143 0.000 1.558 365 H HN 0.256 nan 8.280 nan 0.000 0.608 366 R N -0.272 120.315 120.500 0.144 0.000 2.152 366 R HA -0.082 4.255 4.340 -0.005 0.000 0.232 366 R C 0.311 176.533 176.300 -0.131 0.000 1.117 366 R CA 1.462 57.517 56.100 -0.076 0.000 0.981 366 R CB -0.300 29.878 30.300 -0.204 0.000 0.870 366 R HN 0.490 nan 8.270 nan 0.000 0.451 367 F N 0.541 120.678 119.950 0.311 0.000 2.732 367 F HA 0.179 4.703 4.527 -0.004 0.000 0.303 367 F C 1.888 177.776 175.800 0.147 0.000 1.110 367 F CA -0.365 57.816 58.000 0.303 0.000 1.355 367 F CB 0.367 39.643 39.000 0.460 0.000 1.081 367 F HN -0.205 nan 8.300 nan 0.000 0.565 368 V N 0.005 119.848 119.914 -0.119 0.000 2.324 368 V HA -0.345 3.771 4.120 -0.005 0.000 0.250 368 V C 2.214 178.319 176.094 0.018 0.000 1.060 368 V CA 2.130 64.316 62.300 -0.192 0.000 1.042 368 V CB -0.375 31.246 31.823 -0.337 0.000 0.650 368 V HN 0.397 nan 8.190 nan 0.000 0.450 369 Q N -0.890 118.930 119.800 0.032 0.000 2.123 369 Q HA -0.224 4.112 4.340 -0.005 0.000 0.199 369 Q C 2.317 178.356 176.000 0.065 0.000 0.966 369 Q CA 1.519 57.343 55.803 0.036 0.000 0.845 369 Q CB -0.183 28.567 28.738 0.019 0.000 0.907 369 Q HN 0.400 nan 8.270 nan 0.000 0.439 370 K N 0.630 121.112 120.400 0.136 0.000 2.026 370 K HA -0.109 4.208 4.320 -0.005 0.000 0.208 370 K C 1.829 178.448 176.600 0.030 0.000 1.048 370 K CA 1.056 57.406 56.287 0.105 0.000 0.929 370 K CB -0.537 32.131 32.500 0.280 0.000 0.713 370 K HN 0.007 nan 8.250 nan 0.000 0.439 371 V N 1.579 121.640 119.914 0.244 0.000 2.255 371 V HA -0.240 3.877 4.120 -0.005 0.000 0.247 371 V C 2.220 178.390 176.094 0.127 0.000 1.051 371 V CA 2.136 64.608 62.300 0.286 0.000 1.018 371 V CB -0.491 31.585 31.823 0.422 0.000 0.641 371 V HN 0.379 nan 8.190 nan 0.000 0.445 372 E N -0.352 119.902 120.200 0.091 0.000 2.153 372 E HA -0.230 4.117 4.350 -0.005 0.000 0.194 372 E C 2.158 178.769 176.600 0.017 0.000 0.988 372 E CA 1.286 57.715 56.400 0.048 0.000 0.811 372 E CB -0.187 29.529 29.700 0.028 0.000 0.746 372 E HN 0.782 nan 8.360 nan 0.000 0.466 373 E N -0.086 120.108 120.200 -0.010 0.000 2.072 373 E HA -0.131 4.215 4.350 -0.005 0.000 0.190 373 E C 1.904 178.459 176.600 -0.076 0.000 0.982 373 E CA 0.743 57.118 56.400 -0.041 0.000 0.803 373 E CB 0.119 29.784 29.700 -0.058 0.000 0.755 373 E HN 0.047 nan 8.360 nan 0.000 0.453 374 M N 0.484 120.004 119.600 -0.133 0.000 2.117 374 M HA -0.123 4.354 4.480 -0.005 0.000 0.262 374 M C 2.400 178.724 176.300 0.041 0.000 1.065 374 M CA 0.917 56.123 55.300 -0.157 0.000 1.114 374 M CB -0.760 31.635 32.600 -0.342 0.000 1.361 374 M HN 0.115 nan 8.290 nan 0.000 0.408 375 V N 0.296 120.270 119.914 0.100 0.000 2.343 375 V HA -0.257 3.860 4.120 -0.005 0.000 0.247 375 V C 2.522 178.676 176.094 0.100 0.000 1.051 375 V CA 1.903 64.291 62.300 0.145 0.000 1.036 375 V CB -0.854 31.032 31.823 0.105 0.000 0.654 375 V HN 0.410 nan 8.190 nan 0.000 0.451 376 Q N 0.718 120.547 119.800 0.049 0.000 2.119 376 Q HA -0.164 4.173 4.340 -0.005 0.000 0.201 376 Q C 1.977 178.012 176.000 0.058 0.000 0.972 376 Q CA 1.821 57.647 55.803 0.038 0.000 0.847 376 Q CB -0.470 28.280 28.738 0.020 0.000 0.903 376 Q HN 0.621 nan 8.270 nan 0.000 0.433 377 N N -0.361 118.357 118.700 0.030 0.000 2.084 377 N HA -0.156 4.581 4.740 -0.005 0.000 0.190 377 N C 1.610 177.157 175.510 0.063 0.000 1.030 377 N CA 1.486 54.565 53.050 0.048 0.000 0.849 377 N CB -0.461 37.937 38.487 -0.149 0.000 1.012 377 N HN 0.454 nan 8.380 nan 0.000 0.423 378 H N 0.103 119.219 119.070 0.077 0.000 2.353 378 H HA 0.031 4.585 4.556 -0.003 0.000 0.300 378 H C 1.905 177.264 175.328 0.051 0.000 1.090 378 H CA 0.960 57.046 56.048 0.063 0.000 1.327 378 H CB 0.004 29.790 29.762 0.041 0.000 1.383 378 H HN 0.176 nan 8.280 nan 0.000 0.508 379 M N 0.268 119.958 119.600 0.149 0.000 2.213 379 M HA -0.104 4.372 4.480 -0.005 0.000 0.263 379 M C 2.079 178.386 176.300 0.012 0.000 1.062 379 M CA 1.207 56.546 55.300 0.064 0.000 1.105 379 M CB -1.043 31.578 32.600 0.035 0.000 1.385 379 M HN 0.182 nan 8.290 nan 0.000 0.417 380 T N -1.389 113.169 114.554 0.006 0.000 2.939 380 T HA -0.034 4.313 4.350 -0.005 0.000 0.254 380 T C 1.571 176.121 174.700 -0.249 0.000 1.041 380 T CA 1.009 63.023 62.100 -0.143 0.000 1.142 380 T CB -0.156 68.587 68.868 -0.208 0.000 0.874 380 T HN 0.287 nan 8.240 nan 0.000 0.452 381 Y N 0.638 120.918 120.300 -0.034 0.000 2.522 381 Y HA 0.286 4.832 4.550 -0.006 0.000 0.277 381 Y C 2.754 178.629 175.900 -0.042 0.000 1.104 381 Y CA 0.105 58.182 58.100 -0.039 0.000 1.260 381 Y CB 0.241 38.673 38.460 -0.045 0.000 1.151 381 Y HN 0.064 nan 8.280 nan 0.000 0.539 382 S N 0.021 115.806 115.700 0.142 0.000 2.496 382 S HA 0.040 4.507 4.470 -0.005 0.000 0.224 382 S C 1.588 176.180 174.600 -0.013 0.000 0.996 382 S CA 0.653 58.904 58.200 0.087 0.000 0.927 382 S CB -0.123 63.202 63.200 0.208 0.000 0.774 382 S HN 0.319 nan 8.310 nan 0.000 0.524 383 L N 1.082 122.294 121.223 -0.019 0.000 2.592 383 L HA 0.164 4.501 4.340 -0.005 0.000 0.227 383 L C 0.448 177.259 176.870 -0.097 0.000 1.127 383 L CA 0.137 54.944 54.840 -0.054 0.000 0.884 383 L CB -0.268 41.772 42.059 -0.031 0.000 1.065 383 L HN 0.252 nan 8.230 nan 0.000 0.457 384 Q N 1.033 120.763 119.800 -0.116 0.000 2.361 384 Q HA -0.026 4.311 4.340 -0.005 0.000 0.276 384 Q C -0.128 175.746 176.000 -0.210 0.000 1.022 384 Q CA -0.014 55.703 55.803 -0.144 0.000 0.898 384 Q CB 0.583 29.242 28.738 -0.132 0.000 1.246 384 Q HN 0.027 nan 8.270 nan 0.000 0.410 385 D N 1.108 121.394 120.400 -0.191 0.000 2.371 385 D HA 0.031 4.668 4.640 -0.005 0.000 0.256 385 D C 0.559 176.657 176.300 -0.337 0.000 1.193 385 D CA -0.272 53.586 54.000 -0.237 0.000 0.881 385 D CB 0.970 41.679 40.800 -0.152 0.000 1.143 385 D HN 0.334 nan 8.370 nan 0.000 0.473 386 V N 1.936 121.513 119.914 -0.561 0.000 3.608 386 V HA 0.305 4.422 4.120 -0.005 0.000 0.269 386 V C 1.907 177.661 176.094 -0.567 0.000 1.245 386 V CA 0.746 62.600 62.300 -0.743 0.000 1.138 386 V CB -0.137 30.876 31.823 -1.351 0.000 0.841 386 V HN 0.551 nan 8.190 nan 0.000 0.451 387 G N 1.551 110.086 108.800 -0.441 0.000 2.422 387 G HA2 -0.073 3.884 3.960 -0.005 0.000 0.218 387 G HA3 -0.073 3.884 3.960 -0.005 0.000 0.218 387 G C 1.369 176.265 174.900 -0.007 0.000 1.146 387 G CA 0.876 45.911 45.100 -0.107 0.000 0.769 387 G HN 0.755 nan 8.290 nan 0.000 0.547 388 G N -0.864 107.904 108.800 -0.054 0.000 3.088 388 G HA2 0.130 4.087 3.960 -0.005 0.000 0.217 388 G HA3 0.130 4.087 3.960 -0.005 0.000 0.217 388 G C 0.022 174.923 174.900 0.003 0.000 1.159 388 G CA 0.007 45.100 45.100 -0.011 0.000 0.760 388 G HN 0.302 nan 8.290 nan 0.000 0.550 389 D N 1.247 121.640 120.400 -0.013 0.000 2.339 389 D HA 0.410 5.046 4.640 -0.005 0.000 0.241 389 D C 1.440 177.831 176.300 0.152 0.000 1.183 389 D CA -0.152 53.884 54.000 0.061 0.000 0.859 389 D CB 1.518 42.341 40.800 0.038 0.000 1.067 389 D HN 0.030 nan 8.370 nan 0.000 0.484 390 A N 4.151 127.042 122.820 0.119 0.000 2.172 390 A HA -0.149 4.168 4.320 -0.005 0.000 0.216 390 A C 1.664 179.321 177.584 0.121 0.000 1.154 390 A CA 0.838 52.941 52.037 0.109 0.000 0.701 390 A CB -0.325 18.716 19.000 0.069 0.000 0.789 390 A HN 0.662 nan 8.150 nan 0.000 0.465 391 N N -2.004 116.791 118.700 0.158 0.000 2.463 391 N HA 0.022 4.759 4.740 -0.005 0.000 0.181 391 N C -0.419 175.104 175.510 0.021 0.000 1.078 391 N CA 0.214 53.312 53.050 0.080 0.000 0.902 391 N CB 0.083 38.601 38.487 0.052 0.000 0.970 391 N HN 0.634 nan 8.380 nan 0.000 0.451 392 W N 0.956 122.269 121.300 0.022 0.000 2.578 392 W HA 0.451 5.108 4.660 -0.006 0.000 0.346 392 W C -0.025 176.558 176.519 0.108 0.000 1.075 392 W CA -0.683 56.695 57.345 0.055 0.000 1.233 392 W CB 0.900 30.376 29.460 0.027 0.000 1.358 392 W HN -0.224 nan 8.180 nan 0.000 0.574 393 Q N 2.357 122.366 119.800 0.349 0.000 2.331 393 Q HA 0.435 4.772 4.340 -0.005 0.000 0.267 393 Q C -1.284 174.878 176.000 0.270 0.000 1.006 393 Q CA -1.092 54.857 55.803 0.245 0.000 0.818 393 Q CB 1.598 30.401 28.738 0.108 0.000 1.276 393 Q HN 0.512 nan 8.270 nan 0.000 0.450 394 L N 6.247 127.564 121.223 0.156 0.000 2.407 394 L HA 0.117 4.454 4.340 -0.005 0.000 0.282 394 L C 0.138 176.944 176.870 -0.106 0.000 1.110 394 L CA 0.561 55.298 54.840 -0.171 0.000 0.863 394 L CB 0.985 42.892 42.059 -0.253 0.000 1.207 394 L HN 0.702 nan 8.230 nan 0.000 0.454 395 V N 3.396 123.250 119.914 -0.100 0.000 3.523 395 V HA 0.393 4.510 4.120 -0.005 0.000 0.255 395 V C 0.386 176.449 176.094 -0.052 0.000 1.226 395 V CA 0.271 62.547 62.300 -0.040 0.000 1.092 395 V CB 0.344 32.171 31.823 0.008 0.000 0.817 395 V HN 0.389 nan 8.190 nan 0.000 0.458 396 V N 0.842 120.699 119.914 -0.094 0.000 2.777 396 V HA 0.572 4.689 4.120 -0.005 0.000 0.306 396 V C -1.076 174.941 176.094 -0.129 0.000 1.112 396 V CA -0.474 61.779 62.300 -0.077 0.000 0.917 396 V CB 2.120 33.923 31.823 -0.032 0.000 1.018 396 V HN 0.518 nan 8.190 nan 0.000 0.426 397 E N 2.924 123.060 120.200 -0.106 0.000 2.272 397 E HA 0.704 5.050 4.350 -0.005 0.000 0.269 397 E C -1.298 175.249 176.600 -0.087 0.000 0.877 397 E CA -0.558 55.772 56.400 -0.115 0.000 0.755 397 E CB 2.365 32.000 29.700 -0.108 0.000 1.192 397 E HN 0.807 nan 8.360 nan 0.000 0.422 398 E N 3.467 123.605 120.200 -0.104 0.000 2.313 398 E HA 0.413 4.760 4.350 -0.005 0.000 0.280 398 E C 0.138 176.682 176.600 -0.093 0.000 0.898 398 E CA 0.173 56.524 56.400 -0.082 0.000 0.803 398 E CB 0.926 30.582 29.700 -0.073 0.000 1.286 398 E HN 0.800 nan 8.360 nan 0.000 0.401 399 G N 4.280 113.048 108.800 -0.053 0.000 2.629 399 G HA2 -0.369 3.587 3.960 -0.005 0.000 0.313 399 G HA3 -0.369 3.587 3.960 -0.005 0.000 0.313 399 G C 0.640 175.520 174.900 -0.034 0.000 1.217 399 G CA 0.552 45.636 45.100 -0.028 0.000 0.994 399 G HN 0.622 nan 8.290 nan 0.000 0.549 400 E N 0.629 120.826 120.200 -0.006 0.000 2.479 400 E HA 0.160 4.507 4.350 -0.005 0.000 0.193 400 E C 1.377 177.929 176.600 -0.081 0.000 1.049 400 E CA 0.044 56.466 56.400 0.037 0.000 0.870 400 E CB 0.251 30.066 29.700 0.192 0.000 0.944 400 E HN 0.525 nan 8.360 nan 0.000 0.492 401 M N 1.519 120.905 119.600 -0.356 0.000 2.188 401 M HA 0.169 4.646 4.480 -0.005 0.000 0.357 401 M C -0.837 175.326 176.300 -0.229 0.000 1.204 401 M CA 0.127 55.123 55.300 -0.506 0.000 1.095 401 M CB 0.605 32.731 32.600 -0.790 0.000 1.604 401 M HN -0.348 nan 8.290 nan 0.000 0.464 402 K N 4.139 124.452 120.400 -0.146 0.000 2.443 402 K HA 0.596 4.913 4.320 -0.005 0.000 0.252 402 K C -1.738 174.761 176.600 -0.169 0.000 0.933 402 K CA -0.797 55.375 56.287 -0.191 0.000 0.792 402 K CB 2.680 35.087 32.500 -0.155 0.000 1.185 402 K HN 0.507 nan 8.250 nan 0.000 0.425 403 V N 3.911 123.675 119.914 -0.251 0.000 2.448 403 V HA 0.451 4.568 4.120 -0.005 0.000 0.295 403 V C -1.108 174.903 176.094 -0.138 0.000 1.025 403 V CA -0.843 61.419 62.300 -0.064 0.000 0.859 403 V CB 0.746 32.578 31.823 0.015 0.000 0.988 403 V HN 0.628 nan 8.190 nan 0.000 0.431 404 Y N 3.840 124.218 120.300 0.130 0.000 2.562 404 Y HA 0.860 5.406 4.550 -0.006 0.000 0.343 404 Y C 0.379 176.479 175.900 0.334 0.000 1.025 404 Y CA -1.098 57.141 58.100 0.233 0.000 1.082 404 Y CB 2.119 40.745 38.460 0.276 0.000 1.264 404 Y HN 0.708 nan 8.280 nan 0.000 0.478 405 R N 0.348 121.120 120.500 0.455 0.000 2.764 405 R HA 0.732 5.069 4.340 -0.005 0.000 0.270 405 R C -1.784 174.390 176.300 -0.210 0.000 1.014 405 R CA -1.290 54.909 56.100 0.166 0.000 0.904 405 R CB 2.135 32.453 30.300 0.029 0.000 1.236 405 R HN 0.722 nan 8.270 nan 0.000 0.466 406 R N 1.112 121.193 120.500 -0.698 0.000 2.393 406 R HA 0.214 4.551 4.340 -0.005 0.000 0.315 406 R C -0.980 175.067 176.300 -0.422 0.000 0.952 406 R CA -0.520 55.100 56.100 -0.800 0.000 0.842 406 R CB 1.686 31.145 30.300 -1.402 0.000 1.163 406 R HN 0.700 nan 8.270 nan 0.000 0.450 407 E N 3.417 123.453 120.200 -0.273 0.000 2.180 407 E HA 0.192 4.539 4.350 -0.005 0.000 0.283 407 E C -0.891 175.603 176.600 -0.177 0.000 1.061 407 E CA -0.264 56.026 56.400 -0.184 0.000 0.861 407 E CB 1.654 31.279 29.700 -0.125 0.000 1.056 407 E HN 0.213 nan 8.360 nan 0.000 0.407 408 V N 3.707 123.524 119.914 -0.162 0.000 2.686 408 V HA 0.284 4.401 4.120 -0.005 0.000 0.306 408 V C -0.419 175.611 176.094 -0.106 0.000 1.065 408 V CA -0.782 61.436 62.300 -0.135 0.000 0.894 408 V CB 2.153 33.886 31.823 -0.149 0.000 1.004 408 V HN 0.631 nan 8.190 nan 0.000 0.424 409 E N 2.685 122.835 120.200 -0.083 0.000 2.266 409 E HA 0.649 4.996 4.350 -0.005 0.000 0.268 409 E C -1.320 175.251 176.600 -0.047 0.000 0.879 409 E CA -0.743 55.617 56.400 -0.066 0.000 0.762 409 E CB 2.939 32.605 29.700 -0.057 0.000 1.199 409 E HN 0.690 nan 8.360 nan 0.000 0.422 410 E N 2.350 122.529 120.200 -0.036 0.000 2.265 410 E HA 0.217 4.564 4.350 -0.005 0.000 0.262 410 E C -1.116 175.481 176.600 -0.005 0.000 0.889 410 E CA -0.736 55.651 56.400 -0.022 0.000 0.789 410 E CB 1.024 30.709 29.700 -0.024 0.000 1.221 410 E HN 0.441 nan 8.360 nan 0.000 0.414 411 N N 2.261 120.963 118.700 0.003 0.000 2.740 411 N HA -0.228 4.509 4.740 -0.005 0.000 0.248 411 N C 0.656 176.187 175.510 0.035 0.000 1.062 411 N CA 1.375 54.436 53.050 0.019 0.000 0.704 411 N CB -1.480 37.020 38.487 0.022 0.000 0.968 411 N HN 1.040 nan 8.380 nan 0.000 0.547 412 G N -1.461 107.357 108.800 0.030 0.000 2.199 412 G HA2 -0.313 3.644 3.960 -0.005 0.000 0.254 412 G HA3 -0.313 3.644 3.960 -0.005 0.000 0.254 412 G C 0.036 174.955 174.900 0.032 0.000 0.982 412 G CA 0.415 45.548 45.100 0.055 0.000 0.632 412 G HN 0.512 nan 8.290 nan 0.000 0.529 413 I N 1.259 121.826 120.570 -0.004 0.000 2.433 413 I HA 0.398 4.565 4.170 -0.005 0.000 0.292 413 I C 0.518 176.583 176.117 -0.086 0.000 1.001 413 I CA -1.184 60.086 61.300 -0.051 0.000 1.119 413 I CB 2.158 40.150 38.000 -0.014 0.000 1.289 413 I HN -0.129 nan 8.210 nan 0.000 0.438 414 V N 7.519 127.348 119.914 -0.142 0.000 2.446 414 V HA 0.069 4.186 4.120 -0.005 0.000 0.276 414 V C 0.887 176.913 176.094 -0.114 0.000 1.030 414 V CA 0.312 62.526 62.300 -0.143 0.000 1.033 414 V CB 0.718 32.422 31.823 -0.198 0.000 0.993 414 V HN 0.612 nan 8.190 nan 0.000 0.477 415 L N 2.225 123.391 121.223 -0.096 0.000 2.858 415 L HA 0.293 4.629 4.340 -0.005 0.000 0.251 415 L C 0.218 177.035 176.870 -0.087 0.000 1.149 415 L CA -0.341 54.453 54.840 -0.076 0.000 0.955 415 L CB 0.248 42.268 42.059 -0.064 0.000 1.289 415 L HN 0.553 nan 8.230 nan 0.000 0.542 416 D N 3.181 123.514 120.400 -0.111 0.000 4.812 416 D HA -0.079 4.558 4.640 -0.005 0.000 0.206 416 D C -2.103 174.120 176.300 -0.127 0.000 1.283 416 D CA 0.241 54.157 54.000 -0.140 0.000 0.795 416 D CB 0.026 40.756 40.800 -0.116 0.000 1.274 416 D HN 0.073 nan 8.370 nan 0.000 0.710 417 P HA 0.122 nan 4.420 nan 0.000 0.268 417 P C -0.248 177.042 177.300 -0.017 0.000 1.205 417 P CA -0.306 62.746 63.100 -0.079 0.000 0.771 417 P CB 0.624 32.271 31.700 -0.089 0.000 0.858 418 L N 2.568 123.849 121.223 0.095 0.000 2.381 418 L HA 0.671 5.007 4.340 -0.005 0.000 0.268 418 L C -0.658 176.343 176.870 0.218 0.000 0.997 418 L CA -0.560 54.361 54.840 0.134 0.000 0.818 418 L CB 1.814 43.750 42.059 -0.204 0.000 1.310 418 L HN 0.207 nan 8.230 nan 0.000 0.416 419 K N 3.873 124.459 120.400 0.311 0.000 2.501 419 K HA 0.861 5.178 4.320 -0.005 0.000 0.252 419 K C -1.983 174.764 176.600 0.245 0.000 0.934 419 K CA -0.520 55.855 56.287 0.147 0.000 0.797 419 K CB 2.065 34.482 32.500 -0.138 0.000 1.270 419 K HN 0.718 nan 8.250 nan 0.000 0.431 420 A N 1.776 124.739 122.820 0.239 0.000 2.386 420 A HA 0.685 5.002 4.320 -0.005 0.000 0.311 420 A C -0.791 176.910 177.584 0.195 0.000 1.068 420 A CA -0.679 51.505 52.037 0.246 0.000 0.743 420 A CB 1.533 20.672 19.000 0.231 0.000 1.258 420 A HN 0.745 nan 8.150 nan 0.000 0.429 421 T N -0.718 113.945 114.554 0.181 0.000 2.912 421 T HA 0.806 5.153 4.350 -0.005 0.000 0.288 421 T C -0.700 174.083 174.700 0.138 0.000 1.030 421 T CA -0.521 61.665 62.100 0.143 0.000 1.020 421 T CB 1.583 70.526 68.868 0.126 0.000 1.056 421 T HN 0.860 nan 8.240 nan 0.000 0.480 422 H N -0.305 118.782 119.070 0.030 0.000 3.042 422 H HA 0.705 5.259 4.556 -0.003 0.000 0.346 422 H C -1.743 173.582 175.328 -0.005 0.000 1.294 422 H CA -0.462 55.586 56.048 -0.000 0.000 1.141 422 H CB 1.881 31.627 29.762 -0.027 0.000 1.872 422 H HN 1.128 nan 8.280 nan 0.000 0.541 423 A N 2.451 125.404 122.820 0.220 0.000 2.408 423 A HA 0.602 4.919 4.320 -0.005 0.000 0.295 423 A C -1.520 175.986 177.584 -0.131 0.000 1.040 423 A CA -0.474 51.570 52.037 0.012 0.000 0.707 423 A CB 1.095 20.126 19.000 0.051 0.000 1.235 423 A HN 0.282 nan 8.150 nan 0.000 0.418 424 V N 3.403 123.198 119.914 -0.198 0.000 2.409 424 V HA 0.272 4.389 4.120 -0.005 0.000 0.290 424 V C -0.007 175.993 176.094 -0.158 0.000 1.017 424 V CA -0.749 61.396 62.300 -0.259 0.000 0.841 424 V CB 1.402 33.013 31.823 -0.355 0.000 1.003 424 V HN 0.906 nan 8.190 nan 0.000 0.426 425 K N 2.871 123.197 120.400 -0.124 0.000 2.448 425 K HA 0.440 4.757 4.320 -0.005 0.000 0.278 425 K C 1.225 177.755 176.600 -0.116 0.000 1.009 425 K CA 0.827 57.058 56.287 -0.093 0.000 0.995 425 K CB 0.509 32.967 32.500 -0.070 0.000 0.917 425 K HN 1.122 nan 8.250 nan 0.000 0.481 426 G N 0.427 109.166 108.800 -0.101 0.000 2.136 426 G HA2 -0.233 3.724 3.960 -0.005 0.000 0.242 426 G HA3 -0.233 3.724 3.960 -0.005 0.000 0.242 426 G C -0.086 174.720 174.900 -0.157 0.000 0.989 426 G CA 0.217 45.247 45.100 -0.116 0.000 0.682 426 G HN 0.619 nan 8.290 nan 0.000 0.522 427 V N -2.613 117.203 119.914 -0.164 0.000 3.040 427 V HA 0.988 5.104 4.120 -0.005 0.000 0.312 427 V C 0.179 176.175 176.094 -0.163 0.000 1.115 427 V CA 0.082 62.266 62.300 -0.193 0.000 0.998 427 V CB 1.829 33.518 31.823 -0.223 0.000 1.042 427 V HN 1.264 nan 8.190 nan 0.000 0.433 428 T N -0.634 113.810 114.554 -0.184 0.000 2.945 428 T HA 0.622 4.968 4.350 -0.005 0.000 0.286 428 T C 1.247 175.904 174.700 -0.072 0.000 1.025 428 T CA 0.078 62.102 62.100 -0.127 0.000 1.039 428 T CB 1.318 70.062 68.868 -0.207 0.000 1.068 428 T HN 1.454 nan 8.240 nan 0.000 0.497 429 G N -0.597 108.211 108.800 0.012 0.000 2.442 429 G HA2 -0.241 3.716 3.960 -0.005 0.000 0.219 429 G HA3 -0.241 3.716 3.960 -0.005 0.000 0.219 429 G C 1.257 176.089 174.900 -0.113 0.000 1.141 429 G CA 1.096 46.230 45.100 0.057 0.000 0.763 429 G HN 1.036 nan 8.290 nan 0.000 0.554 430 H N 0.357 119.083 119.070 -0.574 0.000 2.319 430 H HA -0.066 4.492 4.556 0.004 0.000 0.299 430 H C 2.609 177.598 175.328 -0.565 0.000 1.092 430 H CA 1.518 56.862 56.048 -1.173 0.000 1.302 430 H CB 0.189 29.305 29.762 -1.076 0.000 1.373 430 H HN 0.465 nan 8.280 nan 0.000 0.497 431 E N -0.177 119.889 120.200 -0.223 0.000 2.051 431 E HA -0.149 4.198 4.350 -0.005 0.000 0.192 431 E C 2.447 179.132 176.600 0.141 0.000 0.991 431 E CA 1.261 57.615 56.400 -0.076 0.000 0.799 431 E CB 0.089 29.742 29.700 -0.078 0.000 0.748 431 E HN 0.252 nan 8.360 nan 0.000 0.449 432 V N 0.889 120.841 119.914 0.064 0.000 2.255 432 V HA -0.348 3.769 4.120 -0.005 0.000 0.247 432 V C 2.425 178.747 176.094 0.379 0.000 1.051 432 V CA 1.742 64.141 62.300 0.165 0.000 1.018 432 V CB -0.484 31.387 31.823 0.079 0.000 0.641 432 V HN 0.491 nan 8.190 nan 0.000 0.445 433 C N -0.196 119.259 119.300 0.260 0.000 2.446 433 C HA -0.125 4.331 4.460 -0.005 0.000 0.277 433 C C 2.590 177.822 174.990 0.403 0.000 1.275 433 C CA 1.195 60.427 59.018 0.357 0.000 1.727 433 C CB -1.688 26.247 27.740 0.326 0.000 2.010 433 C HN 0.653 nan 8.230 nan 0.000 0.486 434 N N -0.512 118.325 118.700 0.228 0.000 2.061 434 N HA -0.204 4.533 4.740 -0.005 0.000 0.193 434 N C 1.507 177.183 175.510 0.277 0.000 1.030 434 N CA 1.683 54.845 53.050 0.187 0.000 0.856 434 N CB -0.286 38.149 38.487 -0.087 0.000 1.023 434 N HN 0.586 nan 8.380 nan 0.000 0.424 435 Y N -0.400 120.102 120.300 0.336 0.000 2.242 435 Y HA -0.151 4.494 4.550 0.158 0.000 0.291 435 Y C 2.033 178.303 175.900 0.616 0.000 1.137 435 Y CA 0.912 59.278 58.100 0.443 0.000 1.181 435 Y CB -0.222 38.426 38.460 0.313 0.000 0.989 435 Y HN 0.091 nan 8.280 nan 0.000 0.527 436 F N -1.412 118.873 119.950 0.559 0.000 2.206 436 F HA -0.197 4.322 4.527 -0.013 0.000 0.298 436 F C 1.962 177.982 175.800 0.366 0.000 1.090 436 F CA 1.259 59.370 58.000 0.185 0.000 1.323 436 F CB -0.463 38.537 39.000 -0.001 0.000 1.028 436 F HN 0.163 nan 8.300 nan 0.000 0.492 437 W N 1.058 122.513 121.300 0.259 0.000 2.576 437 W HA 0.073 4.668 4.660 -0.108 0.000 0.275 437 W C 0.698 177.276 176.519 0.099 0.000 1.241 437 W CA 0.436 57.860 57.345 0.132 0.000 1.328 437 W CB -0.474 29.105 29.460 0.199 0.000 1.092 437 W HN -0.153 nan 8.180 nan 0.000 0.586 438 N N 0.963 119.830 118.700 0.277 0.000 2.427 438 N HA -0.053 4.683 4.740 -0.005 0.000 0.269 438 N C 1.216 176.705 175.510 -0.035 0.000 1.235 438 N CA 0.833 53.931 53.050 0.080 0.000 0.934 438 N CB 1.099 39.693 38.487 0.179 0.000 1.121 438 N HN 0.113 nan 8.380 nan 0.000 0.480 439 V N 0.744 120.524 119.914 -0.224 0.000 2.490 439 V HA -0.165 3.952 4.120 -0.005 0.000 0.250 439 V C 1.234 177.367 176.094 0.066 0.000 1.061 439 V CA 1.580 63.815 62.300 -0.108 0.000 1.064 439 V CB -0.484 31.292 31.823 -0.079 0.000 0.670 439 V HN 0.470 nan 8.190 nan 0.000 0.461 440 D N 1.519 121.944 120.400 0.042 0.000 2.271 440 D HA -0.124 4.513 4.640 -0.005 0.000 0.207 440 D C 1.854 178.223 176.300 0.115 0.000 0.983 440 D CA 2.041 56.083 54.000 0.070 0.000 0.878 440 D CB -0.131 40.703 40.800 0.056 0.000 0.920 440 D HN 0.717 nan 8.370 nan 0.000 0.479 441 V N -3.088 116.928 119.914 0.170 0.000 3.380 441 V HA 0.260 4.377 4.120 -0.005 0.000 0.307 441 V C 1.806 177.998 176.094 0.163 0.000 1.434 441 V CA -0.399 62.059 62.300 0.263 0.000 1.075 441 V CB 0.466 32.580 31.823 0.484 0.000 0.954 441 V HN -0.157 nan 8.190 nan 0.000 0.444 442 R N 3.254 123.747 120.500 -0.012 0.000 2.103 442 R HA -0.156 4.181 4.340 -0.005 0.000 0.242 442 R C 2.194 178.092 176.300 -0.670 0.000 1.142 442 R CA 1.968 57.766 56.100 -0.505 0.000 0.960 442 R CB -0.843 29.163 30.300 -0.491 0.000 0.858 442 R HN 0.885 nan 8.270 nan 0.000 0.439 443 N N 1.231 119.783 118.700 -0.246 0.000 2.149 443 N HA -0.186 4.551 4.740 -0.005 0.000 0.188 443 N C 0.914 176.297 175.510 -0.212 0.000 1.019 443 N CA 1.566 54.503 53.050 -0.188 0.000 0.857 443 N CB -0.599 37.846 38.487 -0.069 0.000 0.997 443 N HN 0.154 nan 8.380 nan 0.000 0.426 444 D N -0.265 120.025 120.400 -0.183 0.000 2.219 444 D HA -0.088 4.548 4.640 -0.005 0.000 0.205 444 D C 1.626 177.819 176.300 -0.179 0.000 0.970 444 D CA 0.919 54.852 54.000 -0.112 0.000 0.851 444 D CB -0.247 40.561 40.800 0.012 0.000 0.943 444 D HN 0.711 nan 8.370 nan 0.000 0.488 445 W N 0.581 121.697 121.300 -0.307 0.000 3.097 445 W HA 0.252 4.893 4.660 -0.031 0.000 0.245 445 W C 0.335 176.852 176.519 -0.004 0.000 1.120 445 W CA -0.429 56.790 57.345 -0.209 0.000 1.468 445 W CB -0.148 29.140 29.460 -0.287 0.000 0.851 445 W HN -0.247 nan 8.180 nan 0.000 0.692 446 E N 2.864 122.662 120.200 -0.669 0.000 2.313 446 E HA 0.170 4.517 4.350 -0.005 0.000 0.276 446 E C 0.927 177.377 176.600 -0.250 0.000 1.031 446 E CA 1.077 57.143 56.400 -0.557 0.000 0.857 446 E CB 1.724 30.760 29.700 -1.107 0.000 1.040 446 E HN 0.126 nan 8.360 nan 0.000 0.408 447 T N -0.907 113.587 114.554 -0.100 0.000 2.999 447 T HA -0.041 4.306 4.350 -0.005 0.000 0.247 447 T C 1.588 176.248 174.700 -0.066 0.000 1.012 447 T CA 0.546 62.611 62.100 -0.058 0.000 1.048 447 T CB -0.516 68.359 68.868 0.011 0.000 1.020 447 T HN 0.482 nan 8.240 nan 0.000 0.478 448 T N 0.492 115.010 114.554 -0.059 0.000 3.085 448 T HA 0.311 4.658 4.350 -0.005 0.000 0.263 448 T C 0.711 175.377 174.700 -0.056 0.000 1.127 448 T CA -0.147 61.943 62.100 -0.016 0.000 1.103 448 T CB -0.840 68.056 68.868 0.047 0.000 0.921 448 T HN 0.461 nan 8.240 nan 0.000 0.510 449 I N 1.656 122.107 120.570 -0.198 0.000 2.395 449 I HA 0.289 4.456 4.170 -0.005 0.000 0.289 449 I C 1.443 177.451 176.117 -0.182 0.000 1.023 449 I CA -0.392 60.711 61.300 -0.328 0.000 1.350 449 I CB 1.655 39.427 38.000 -0.381 0.000 1.409 449 I HN 0.204 nan 8.210 nan 0.000 0.507 450 E N 4.630 124.727 120.200 -0.172 0.000 2.079 450 E HA 0.073 4.420 4.350 -0.005 0.000 0.191 450 E C -0.054 176.494 176.600 -0.086 0.000 0.961 450 E CA 0.602 56.939 56.400 -0.106 0.000 0.823 450 E CB 0.495 30.141 29.700 -0.089 0.000 0.789 450 E HN 0.682 nan 8.360 nan 0.000 0.459 451 N N -1.315 117.338 118.700 -0.077 0.000 2.396 451 N HA 0.398 5.134 4.740 -0.005 0.000 0.275 451 N C -1.765 173.751 175.510 0.010 0.000 1.218 451 N CA -0.636 52.373 53.050 -0.069 0.000 0.812 451 N CB 1.896 40.358 38.487 -0.041 0.000 1.592 451 N HN 0.141 nan 8.380 nan 0.000 0.480 452 F N -1.211 118.673 119.950 -0.110 0.000 2.693 452 F HA 0.632 5.150 4.527 -0.016 0.000 0.309 452 F C -1.501 174.287 175.800 -0.021 0.000 1.129 452 F CA -0.842 57.074 58.000 -0.140 0.000 0.948 452 F CB 1.407 40.250 39.000 -0.261 0.000 1.315 452 F HN 0.477 nan 8.300 nan 0.000 0.447 453 H N -0.406 118.721 119.070 0.095 0.000 3.046 453 H HA 0.606 5.157 4.556 -0.007 0.000 0.361 453 H C -1.939 173.402 175.328 0.022 0.000 1.235 453 H CA -1.108 54.933 56.048 -0.012 0.000 1.146 453 H CB 1.302 31.020 29.762 -0.074 0.000 1.859 453 H HN 0.719 nan 8.280 nan 0.000 0.548 454 V N 3.011 122.952 119.914 0.044 0.000 2.446 454 V HA -0.042 4.075 4.120 -0.005 0.000 0.276 454 V C 1.415 177.504 176.094 -0.008 0.000 1.030 454 V CA -0.103 62.156 62.300 -0.068 0.000 1.033 454 V CB 0.678 32.462 31.823 -0.065 0.000 0.993 454 V HN 0.659 nan 8.190 nan 0.000 0.477 455 V N 3.825 123.650 119.914 -0.148 0.000 2.591 455 V HA 0.053 4.170 4.120 -0.005 0.000 0.249 455 V C 0.825 176.815 176.094 -0.173 0.000 1.053 455 V CA 1.370 63.576 62.300 -0.156 0.000 1.068 455 V CB -0.175 31.421 31.823 -0.378 0.000 0.689 455 V HN 0.984 nan 8.190 nan 0.000 0.462 456 E N -1.377 118.729 120.200 -0.158 0.000 2.375 456 E HA 0.297 4.644 4.350 -0.005 0.000 0.280 456 E C -1.443 175.133 176.600 -0.039 0.000 0.972 456 E CA -0.469 55.898 56.400 -0.055 0.000 0.782 456 E CB 2.102 31.811 29.700 0.016 0.000 1.229 456 E HN 0.115 nan 8.360 nan 0.000 0.439 457 T N 4.204 118.761 114.554 0.005 0.000 2.743 457 T HA 0.308 4.655 4.350 -0.005 0.000 0.292 457 T C 0.968 175.687 174.700 0.031 0.000 0.972 457 T CA -0.337 61.775 62.100 0.019 0.000 0.967 457 T CB 0.722 69.614 68.868 0.040 0.000 0.926 457 T HN 0.424 nan 8.240 nan 0.000 0.459 458 L N 1.936 123.156 121.223 -0.006 0.000 2.253 458 L HA 0.503 4.840 4.340 -0.005 0.000 0.205 458 L C 1.212 178.075 176.870 -0.013 0.000 1.078 458 L CA 0.289 55.095 54.840 -0.057 0.000 0.805 458 L CB -0.071 41.796 42.059 -0.320 0.000 0.963 458 L HN 0.684 nan 8.230 nan 0.000 0.459 459 A N -1.560 121.273 122.820 0.022 0.000 2.536 459 A HA 0.300 4.616 4.320 -0.005 0.000 0.293 459 A C -0.472 177.188 177.584 0.127 0.000 1.119 459 A CA -0.486 51.606 52.037 0.092 0.000 0.654 459 A CB 0.304 19.385 19.000 0.135 0.000 1.291 459 A HN -0.071 nan 8.150 nan 0.000 0.439 460 D N 0.803 121.276 120.400 0.122 0.000 2.158 460 D HA -0.151 4.486 4.640 -0.005 0.000 0.197 460 D C 1.152 177.543 176.300 0.152 0.000 0.995 460 D CA 2.233 56.314 54.000 0.135 0.000 0.846 460 D CB 0.043 40.898 40.800 0.091 0.000 0.941 460 D HN 0.623 nan 8.370 nan 0.000 0.456 461 N N -0.435 118.301 118.700 0.061 0.000 2.187 461 N HA 0.197 4.934 4.740 -0.005 0.000 0.212 461 N C -0.661 174.893 175.510 0.075 0.000 1.152 461 N CA -0.183 52.771 53.050 -0.160 0.000 0.872 461 N CB 0.812 39.188 38.487 -0.185 0.000 1.025 461 N HN -0.035 nan 8.380 nan 0.000 0.514 462 A N 1.012 123.988 122.820 0.261 0.000 2.402 462 A HA 0.686 5.002 4.320 -0.005 0.000 0.291 462 A C -0.712 176.957 177.584 0.141 0.000 1.051 462 A CA -0.862 51.299 52.037 0.206 0.000 0.716 462 A CB 0.830 19.829 19.000 -0.003 0.000 1.223 462 A HN 0.365 nan 8.150 nan 0.000 0.425 463 I N -0.665 119.974 120.570 0.115 0.000 2.865 463 I HA 0.735 4.902 4.170 -0.005 0.000 0.302 463 I C -1.200 174.798 176.117 -0.198 0.000 1.140 463 I CA -1.183 60.088 61.300 -0.049 0.000 1.021 463 I CB 2.182 40.118 38.000 -0.107 0.000 1.233 463 I HN 0.434 nan 8.210 nan 0.000 0.427 464 I N 5.044 125.471 120.570 -0.239 0.000 2.339 464 I HA 0.467 4.634 4.170 -0.005 0.000 0.290 464 I C -0.536 175.327 176.117 -0.423 0.000 0.994 464 I CA -0.478 60.612 61.300 -0.350 0.000 1.191 464 I CB 1.686 39.523 38.000 -0.272 0.000 1.343 464 I HN 0.410 nan 8.210 nan 0.000 0.458 465 I N 6.402 126.586 120.570 -0.643 0.000 2.433 465 I HA 0.283 4.450 4.170 -0.005 0.000 0.292 465 I C -0.975 174.782 176.117 -0.600 0.000 1.001 465 I CA -0.855 60.038 61.300 -0.678 0.000 1.119 465 I CB 1.839 39.245 38.000 -0.989 0.000 1.289 465 I HN 0.463 nan 8.210 nan 0.000 0.438 466 Y N 7.017 126.970 120.300 -0.579 0.000 2.360 466 Y HA 0.524 5.071 4.550 -0.006 0.000 0.337 466 Y C -0.564 175.166 175.900 -0.283 0.000 1.039 466 Y CA -0.316 57.527 58.100 -0.428 0.000 1.109 466 Y CB 1.163 39.331 38.460 -0.486 0.000 1.201 466 Y HN 0.597 nan 8.280 nan 0.000 0.458 467 Q N 3.236 122.436 119.800 -1.001 0.000 2.435 467 Q HA 0.447 4.784 4.340 -0.005 0.000 0.282 467 Q C -1.781 173.796 176.000 -0.705 0.000 1.020 467 Q CA -1.095 54.323 55.803 -0.641 0.000 0.820 467 Q CB 2.141 30.694 28.738 -0.309 0.000 1.436 467 Q HN 0.658 nan 8.270 nan 0.000 0.395 468 T N 0.310 114.619 114.554 -0.409 0.000 2.888 468 T HA 0.423 4.770 4.350 -0.005 0.000 0.284 468 T C -1.101 173.433 174.700 -0.277 0.000 1.017 468 T CA -0.301 61.658 62.100 -0.234 0.000 1.022 468 T CB 0.964 69.784 68.868 -0.081 0.000 1.013 468 T HN 0.582 nan 8.240 nan 0.000 0.465 469 H N 2.616 121.601 119.070 -0.143 0.000 2.492 469 H HA 0.377 4.931 4.556 -0.005 0.000 0.345 469 H C 0.051 175.292 175.328 -0.146 0.000 1.136 469 H CA -0.768 55.191 56.048 -0.148 0.000 1.202 469 H CB 1.572 31.233 29.762 -0.167 0.000 1.524 469 H HN 0.574 nan 8.280 nan 0.000 0.506 470 K N 1.992 122.375 120.400 -0.029 0.000 2.414 470 K HA 0.068 4.385 4.320 -0.005 0.000 0.272 470 K C 0.292 176.828 176.600 -0.106 0.000 0.993 470 K CA -0.051 56.199 56.287 -0.063 0.000 0.964 470 K CB 0.823 33.289 32.500 -0.056 0.000 0.925 470 K HN 0.333 nan 8.250 nan 0.000 0.487 471 R N 1.566 121.980 120.500 -0.145 0.000 2.446 471 R HA -0.045 4.292 4.340 -0.005 0.000 0.314 471 R C 1.077 177.266 176.300 -0.187 0.000 1.003 471 R CA -0.144 55.812 56.100 -0.240 0.000 1.018 471 R CB 0.061 30.242 30.300 -0.198 0.000 0.945 471 R HN 0.508 nan 8.270 nan 0.000 0.419 472 V N 0.032 119.797 119.914 -0.248 0.000 3.644 472 V HA 0.221 4.338 4.120 -0.005 0.000 0.267 472 V C -0.015 176.168 176.094 0.148 0.000 1.277 472 V CA -0.233 62.046 62.300 -0.036 0.000 1.096 472 V CB -0.682 31.163 31.823 0.037 0.000 0.828 472 V HN 0.768 nan 8.190 nan 0.000 0.446 473 W N -1.150 120.139 121.300 -0.018 0.000 3.031 473 W HA 0.835 5.491 4.660 -0.006 0.000 0.337 473 W C -3.263 173.258 176.519 0.003 0.000 1.187 473 W CA -2.806 54.533 57.345 -0.010 0.000 1.166 473 W CB 0.310 29.757 29.460 -0.021 0.000 1.437 473 W HN -0.280 nan 8.180 nan 0.000 0.551 474 P HA 0.386 nan 4.420 nan 0.000 0.267 474 P C -0.437 176.911 177.300 0.080 0.000 1.328 474 P CA 0.617 63.756 63.100 0.065 0.000 0.990 474 P CB 0.299 32.058 31.700 0.098 0.000 1.168 475 A N 2.129 124.889 122.820 -0.100 0.000 2.536 475 A HA 0.647 4.964 4.320 -0.005 0.000 0.293 475 A C -0.373 177.127 177.584 -0.140 0.000 1.119 475 A CA -0.583 51.421 52.037 -0.055 0.000 0.654 475 A CB 0.300 19.322 19.000 0.038 0.000 1.291 475 A HN 0.340 nan 8.150 nan 0.000 0.439 476 S N 0.150 115.810 115.700 -0.065 0.000 2.566 476 S HA 0.319 4.785 4.470 -0.005 0.000 0.280 476 S C 0.144 174.648 174.600 -0.159 0.000 1.343 476 S CA -0.048 58.109 58.200 -0.072 0.000 1.036 476 S CB -0.059 63.137 63.200 -0.006 0.000 0.866 476 S HN 0.669 nan 8.310 nan 0.000 0.526 477 Q N 0.656 120.384 119.800 -0.120 0.000 2.421 477 Q HA 0.318 4.654 4.340 -0.005 0.000 0.255 477 Q C -0.328 175.612 176.000 -0.099 0.000 1.013 477 Q CA -0.199 55.522 55.803 -0.137 0.000 0.895 477 Q CB 0.432 29.126 28.738 -0.075 0.000 1.271 477 Q HN 0.431 nan 8.270 nan 0.000 0.460 478 R N 1.469 121.903 120.500 -0.109 0.000 2.428 478 R HA 0.227 4.564 4.340 -0.005 0.000 0.294 478 R C -0.905 175.413 176.300 0.029 0.000 1.000 478 R CA -0.367 55.710 56.100 -0.038 0.000 0.960 478 R CB 0.721 30.969 30.300 -0.086 0.000 1.076 478 R HN 0.623 nan 8.270 nan 0.000 0.475 479 D N 0.372 120.796 120.400 0.040 0.000 2.414 479 D HA 0.599 5.235 4.640 -0.005 0.000 0.241 479 D C -0.935 175.371 176.300 0.010 0.000 1.008 479 D CA -0.780 53.211 54.000 -0.015 0.000 1.001 479 D CB 1.273 42.066 40.800 -0.012 0.000 1.277 479 D HN 0.123 nan 8.370 nan 0.000 0.538 480 V N -0.570 119.292 119.914 -0.086 0.000 3.012 480 V HA 0.535 4.652 4.120 -0.005 0.000 0.307 480 V C -1.289 174.829 176.094 0.040 0.000 1.166 480 V CA -0.901 61.429 62.300 0.050 0.000 0.974 480 V CB 1.806 33.710 31.823 0.136 0.000 1.040 480 V HN 0.610 nan 8.190 nan 0.000 0.428 481 L N 5.293 126.608 121.223 0.154 0.000 2.446 481 L HA 0.798 5.135 4.340 -0.005 0.000 0.268 481 L C -1.221 175.705 176.870 0.094 0.000 0.975 481 L CA -0.150 54.746 54.840 0.094 0.000 0.848 481 L CB 1.317 43.473 42.059 0.162 0.000 1.225 481 L HN 0.752 nan 8.230 nan 0.000 0.410 482 Y N 2.960 123.170 120.300 -0.150 0.000 2.562 482 Y HA 0.636 5.180 4.550 -0.010 0.000 0.345 482 Y C -1.611 174.070 175.900 -0.366 0.000 1.045 482 Y CA -1.532 56.424 58.100 -0.240 0.000 1.028 482 Y CB 1.261 39.609 38.460 -0.185 0.000 1.297 482 Y HN 0.534 nan 8.280 nan 0.000 0.463 483 L N 2.949 123.861 121.223 -0.518 0.000 2.305 483 L HA 0.608 4.945 4.340 -0.005 0.000 0.281 483 L C -0.359 176.290 176.870 -0.368 0.000 1.085 483 L CA -0.261 54.204 54.840 -0.624 0.000 0.813 483 L CB 1.223 42.681 42.059 -1.002 0.000 1.157 483 L HN 0.838 nan 8.230 nan 0.000 0.436 484 S N 4.530 120.158 115.700 -0.121 0.000 2.552 484 S HA 0.604 5.071 4.470 -0.005 0.000 0.314 484 S C -1.168 173.681 174.600 0.415 0.000 1.099 484 S CA -0.541 57.766 58.200 0.178 0.000 1.070 484 S CB 1.529 64.806 63.200 0.130 0.000 0.998 484 S HN 0.556 nan 8.310 nan 0.000 0.474 485 V N 6.605 126.772 119.914 0.422 0.000 2.789 485 V HA 0.708 4.825 4.120 -0.005 0.000 0.311 485 V C -0.995 175.182 176.094 0.138 0.000 1.073 485 V CA -0.932 61.556 62.300 0.312 0.000 0.921 485 V CB 1.896 33.865 31.823 0.245 0.000 1.009 485 V HN 0.932 nan 8.190 nan 0.000 0.426 486 I N 6.592 127.000 120.570 -0.270 0.000 2.404 486 I HA 0.702 4.869 4.170 -0.005 0.000 0.293 486 I C -0.726 175.333 176.117 -0.096 0.000 0.992 486 I CA -0.562 60.601 61.300 -0.228 0.000 1.149 486 I CB 0.854 38.530 38.000 -0.539 0.000 1.315 486 I HN 0.629 nan 8.210 nan 0.000 0.446 487 R N 6.297 126.790 120.500 -0.012 0.000 2.621 487 R HA 0.382 4.719 4.340 -0.005 0.000 0.284 487 R C -1.274 174.780 176.300 -0.410 0.000 0.998 487 R CA -0.956 55.058 56.100 -0.143 0.000 0.895 487 R CB 2.329 32.590 30.300 -0.065 0.000 1.195 487 R HN 0.575 nan 8.270 nan 0.000 0.450 488 K N 3.340 123.286 120.400 -0.758 0.000 2.211 488 K HA 0.319 4.636 4.320 -0.005 0.000 0.275 488 K C -0.410 175.848 176.600 -0.570 0.000 1.024 488 K CA -0.570 55.017 56.287 -1.166 0.000 0.887 488 K CB 0.725 32.279 32.500 -1.578 0.000 1.084 488 K HN 0.340 nan 8.250 nan 0.000 0.463 489 I N 7.467 127.770 120.570 -0.445 0.000 2.307 489 I HA 0.245 4.412 4.170 -0.005 0.000 0.289 489 I C -2.034 173.951 176.117 -0.220 0.000 1.021 489 I CA -3.185 57.970 61.300 -0.242 0.000 1.224 489 I CB 0.617 38.532 38.000 -0.141 0.000 1.376 489 I HN 0.512 nan 8.210 nan 0.000 0.470 490 P HA 0.085 nan 4.420 nan 0.000 0.267 490 P C -0.250 176.998 177.300 -0.086 0.000 1.200 490 P CA -0.258 62.765 63.100 -0.128 0.000 0.772 490 P CB 0.858 32.498 31.700 -0.099 0.000 0.855 491 A N 3.188 125.971 122.820 -0.062 0.000 2.407 491 A HA 0.165 4.482 4.320 -0.005 0.000 0.248 491 A C 1.531 179.093 177.584 -0.037 0.000 1.082 491 A CA -0.350 51.663 52.037 -0.040 0.000 0.785 491 A CB -0.396 18.589 19.000 -0.024 0.000 1.020 491 A HN 0.616 nan 8.150 nan 0.000 0.489 492 L N 0.827 122.031 121.223 -0.032 0.000 2.395 492 L HA 0.076 4.413 4.340 -0.005 0.000 0.218 492 L C 1.332 178.187 176.870 -0.025 0.000 1.130 492 L CA 1.284 56.106 54.840 -0.029 0.000 0.826 492 L CB -0.279 41.763 42.059 -0.028 0.000 0.941 492 L HN 0.842 nan 8.230 nan 0.000 0.451 493 T N -2.476 112.065 114.554 -0.022 0.000 2.883 493 T HA 0.187 4.534 4.350 -0.005 0.000 0.301 493 T C 0.371 175.060 174.700 -0.018 0.000 1.158 493 T CA -0.612 61.476 62.100 -0.019 0.000 1.007 493 T CB 1.790 70.648 68.868 -0.017 0.000 1.186 493 T HN 0.082 nan 8.240 nan 0.000 0.499 494 E N 1.183 121.372 120.200 -0.018 0.000 2.516 494 E HA -0.012 4.335 4.350 -0.005 0.000 0.199 494 E C 1.191 177.781 176.600 -0.017 0.000 1.069 494 E CA 0.251 56.640 56.400 -0.019 0.000 0.876 494 E CB 0.110 29.797 29.700 -0.022 0.000 0.843 494 E HN 0.468 nan 8.360 nan 0.000 0.530 495 N N 0.713 119.405 118.700 -0.014 0.000 2.422 495 N HA -0.017 4.719 4.740 -0.005 0.000 0.181 495 N C 0.009 175.515 175.510 -0.007 0.000 1.080 495 N CA 0.605 53.648 53.050 -0.011 0.000 0.893 495 N CB 0.444 38.924 38.487 -0.011 0.000 0.973 495 N HN 0.119 nan 8.380 nan 0.000 0.456 496 D N 1.139 121.535 120.400 -0.006 0.000 2.269 496 D HA 0.320 4.957 4.640 -0.005 0.000 0.244 496 D C -2.255 174.050 176.300 0.008 0.000 0.992 496 D CA -1.335 52.664 54.000 -0.001 0.000 0.894 496 D CB 2.382 43.178 40.800 -0.007 0.000 1.248 496 D HN -0.024 nan 8.370 nan 0.000 0.468 497 P HA 0.134 nan 4.420 nan 0.000 0.274 497 P C -0.312 177.009 177.300 0.035 0.000 1.231 497 P CA -0.209 62.918 63.100 0.045 0.000 0.790 497 P CB 1.312 33.049 31.700 0.062 0.000 0.951 498 E N 0.183 120.414 120.200 0.052 0.000 2.392 498 E HA 0.234 4.580 4.350 -0.005 0.000 0.259 498 E C -0.196 176.423 176.600 0.032 0.000 1.108 498 E CA -0.021 56.383 56.400 0.007 0.000 0.916 498 E CB 0.446 30.144 29.700 -0.004 0.000 0.989 498 E HN 0.390 nan 8.360 nan 0.000 0.432 499 T N 1.444 115.965 114.554 -0.055 0.000 2.807 499 T HA 0.280 4.626 4.350 -0.005 0.000 0.279 499 T C -1.093 173.544 174.700 -0.105 0.000 0.993 499 T CA -0.623 61.476 62.100 -0.002 0.000 0.970 499 T CB 0.378 69.240 68.868 -0.010 0.000 0.950 499 T HN 0.296 nan 8.240 nan 0.000 0.441 500 W N 2.917 124.222 121.300 0.009 0.000 2.469 500 W HA 0.737 5.408 4.660 0.018 0.000 0.320 500 W C -0.121 176.413 176.519 0.026 0.000 1.086 500 W CA -0.720 56.628 57.345 0.005 0.000 1.211 500 W CB 0.876 30.348 29.460 0.021 0.000 1.298 500 W HN 0.483 nan 8.180 nan 0.000 0.525 501 I N 3.135 123.839 120.570 0.224 0.000 2.619 501 I HA 0.558 4.725 4.170 -0.005 0.000 0.292 501 I C -1.476 174.770 176.117 0.215 0.000 1.100 501 I CA -0.989 60.411 61.300 0.167 0.000 1.043 501 I CB 1.555 39.606 38.000 0.085 0.000 1.239 501 I HN 0.034 nan 8.210 nan 0.000 0.420 502 V N 6.913 126.977 119.914 0.250 0.000 2.409 502 V HA 0.353 4.470 4.120 -0.005 0.000 0.291 502 V C -0.486 175.792 176.094 0.306 0.000 1.020 502 V CA -0.553 61.964 62.300 0.360 0.000 0.848 502 V CB 1.335 33.539 31.823 0.636 0.000 0.990 502 V HN 0.822 nan 8.190 nan 0.000 0.430 503 C N 5.200 124.681 119.300 0.301 0.000 2.329 503 C HA 0.894 5.351 4.460 -0.005 0.000 0.329 503 C C 0.423 175.626 174.990 0.354 0.000 1.275 503 C CA -0.226 58.974 59.018 0.305 0.000 1.726 503 C CB 0.303 28.273 27.740 0.384 0.000 2.291 503 C HN 1.039 nan 8.230 nan 0.000 0.514 504 A N 5.725 128.726 122.820 0.301 0.000 2.332 504 A HA 0.852 5.169 4.320 -0.005 0.000 0.300 504 A C -0.905 176.809 177.584 0.217 0.000 1.153 504 A CA -0.388 51.758 52.037 0.181 0.000 0.764 504 A CB 0.383 19.367 19.000 -0.027 0.000 1.174 504 A HN 1.177 nan 8.150 nan 0.000 0.467 505 F N 0.331 120.373 119.950 0.153 0.000 2.581 505 F HA 0.706 5.231 4.527 -0.003 0.000 0.311 505 F C -0.046 175.828 175.800 0.124 0.000 1.113 505 F CA -0.890 57.174 58.000 0.108 0.000 0.935 505 F CB 0.995 40.058 39.000 0.105 0.000 1.232 505 F HN 0.258 nan 8.300 nan 0.000 0.445 506 S N 2.010 117.868 115.700 0.263 0.000 2.552 506 S HA 0.477 4.944 4.470 -0.005 0.000 0.289 506 S C -0.017 174.691 174.600 0.181 0.000 1.304 506 S CA -0.082 58.230 58.200 0.187 0.000 1.063 506 S CB 0.680 63.980 63.200 0.167 0.000 0.848 506 S HN 1.001 nan 8.310 nan 0.000 0.499 507 V N 0.326 120.285 119.914 0.075 0.000 3.160 507 V HA 0.693 4.810 4.120 -0.005 0.000 0.310 507 V C -1.095 175.081 176.094 0.136 0.000 1.181 507 V CA -1.262 61.086 62.300 0.080 0.000 1.047 507 V CB 2.017 33.722 31.823 -0.196 0.000 1.068 507 V HN 0.544 nan 8.190 nan 0.000 0.441 508 D N 1.252 121.777 120.400 0.208 0.000 2.225 508 D HA 0.559 5.196 4.640 -0.005 0.000 0.249 508 D C -0.748 175.711 176.300 0.266 0.000 1.052 508 D CA 0.248 54.370 54.000 0.203 0.000 0.909 508 D CB 0.848 41.753 40.800 0.175 0.000 1.186 508 D HN 0.827 nan 8.370 nan 0.000 0.431 509 H N 1.167 120.302 119.070 0.107 0.000 2.947 509 H HA 0.085 4.639 4.556 -0.003 0.000 0.354 509 H C -0.120 175.245 175.328 0.062 0.000 1.085 509 H CA -0.421 55.685 56.048 0.096 0.000 1.253 509 H CB 1.728 31.532 29.762 0.070 0.000 1.757 509 H HN 0.204 nan 8.280 nan 0.000 0.523 510 D N 2.135 122.462 120.400 -0.122 0.000 2.190 510 D HA -0.121 4.516 4.640 -0.005 0.000 0.200 510 D C 1.374 177.722 176.300 0.080 0.000 0.992 510 D CA 1.414 55.396 54.000 -0.029 0.000 0.854 510 D CB 0.299 41.042 40.800 -0.094 0.000 0.936 510 D HN 0.386 nan 8.370 nan 0.000 0.462 511 S N -0.503 115.359 115.700 0.270 0.000 2.527 511 S HA 0.171 4.638 4.470 -0.005 0.000 0.222 511 S C 1.098 175.759 174.600 0.102 0.000 0.985 511 S CA 0.275 58.609 58.200 0.224 0.000 0.921 511 S CB 0.577 63.957 63.200 0.300 0.000 0.772 511 S HN 0.290 nan 8.310 nan 0.000 0.529 512 A N 3.036 125.922 122.820 0.111 0.000 2.978 512 A HA 0.545 4.862 4.320 -0.005 0.000 0.341 512 A C -2.565 175.035 177.584 0.027 0.000 1.105 512 A CA -1.487 50.530 52.037 -0.033 0.000 0.819 512 A CB 0.396 19.332 19.000 -0.107 0.000 1.080 512 A HN 0.147 nan 8.150 nan 0.000 0.476 513 P HA 0.352 nan 4.420 nan 0.000 0.277 513 P C -0.071 177.257 177.300 0.047 0.000 1.271 513 P CA -0.418 62.706 63.100 0.041 0.000 0.795 513 P CB 0.710 32.425 31.700 0.026 0.000 1.101 514 L N 1.193 122.454 121.223 0.064 0.000 2.485 514 L HA 0.093 4.430 4.340 -0.005 0.000 0.275 514 L C 1.109 178.012 176.870 0.055 0.000 1.207 514 L CA 0.163 55.047 54.840 0.074 0.000 0.855 514 L CB -0.676 41.425 42.059 0.071 0.000 1.114 514 L HN 0.568 nan 8.230 nan 0.000 0.485 515 N N 0.364 119.103 118.700 0.065 0.000 2.469 515 N HA 0.274 5.011 4.740 -0.005 0.000 0.286 515 N C -0.174 175.367 175.510 0.052 0.000 1.275 515 N CA -0.881 52.198 53.050 0.048 0.000 0.790 515 N CB 0.728 39.240 38.487 0.040 0.000 1.446 515 N HN 0.289 nan 8.380 nan 0.000 0.501 516 N N -0.962 117.762 118.700 0.039 0.000 2.412 516 N HA 0.019 4.755 4.740 -0.005 0.000 0.184 516 N C 1.011 176.543 175.510 0.036 0.000 1.101 516 N CA 0.281 53.353 53.050 0.037 0.000 0.881 516 N CB -0.103 38.400 38.487 0.027 0.000 0.969 516 N HN 0.672 nan 8.380 nan 0.000 0.459 517 R N -1.380 119.144 120.500 0.040 0.000 2.223 517 R HA 0.264 4.601 4.340 -0.005 0.000 0.198 517 R C -0.081 176.242 176.300 0.038 0.000 0.984 517 R CA 0.359 56.479 56.100 0.034 0.000 1.018 517 R CB -0.165 30.154 30.300 0.031 0.000 0.945 517 R HN -0.028 nan 8.270 nan 0.000 0.479 518 C N 1.237 120.571 119.300 0.057 0.000 2.614 518 C HA 0.579 5.036 4.460 -0.005 0.000 0.320 518 C C -0.017 175.013 174.990 0.066 0.000 1.200 518 C CA -0.845 58.208 59.018 0.057 0.000 1.700 518 C CB 2.265 30.057 27.740 0.087 0.000 2.275 518 C HN 0.139 nan 8.230 nan 0.000 0.492 519 V N 2.714 122.662 119.914 0.057 0.000 2.465 519 V HA 0.363 4.480 4.120 -0.005 0.000 0.279 519 V C 0.274 176.417 176.094 0.081 0.000 1.045 519 V CA -0.285 62.060 62.300 0.076 0.000 0.938 519 V CB 1.020 32.897 31.823 0.091 0.000 0.986 519 V HN 0.746 nan 8.190 nan 0.000 0.467 520 R N 4.334 124.890 120.500 0.093 0.000 2.248 520 R HA 0.528 4.865 4.340 -0.005 0.000 0.337 520 R C 0.092 176.445 176.300 0.088 0.000 1.085 520 R CA 0.143 56.302 56.100 0.099 0.000 0.934 520 R CB 0.122 30.488 30.300 0.111 0.000 1.034 520 R HN 0.879 nan 8.270 nan 0.000 0.465 521 A N 4.390 127.255 122.820 0.074 0.000 2.351 521 A HA 0.401 4.717 4.320 -0.005 0.000 0.257 521 A C -0.564 177.061 177.584 0.068 0.000 1.087 521 A CA -0.335 51.740 52.037 0.062 0.000 0.798 521 A CB 0.420 19.434 19.000 0.024 0.000 1.033 521 A HN 0.734 nan 8.150 nan 0.000 0.488 522 K N 0.778 121.216 120.400 0.063 0.000 2.376 522 K HA 0.576 4.893 4.320 -0.005 0.000 0.257 522 K C -0.861 175.775 176.600 0.059 0.000 0.939 522 K CA -0.118 56.212 56.287 0.073 0.000 0.809 522 K CB 1.801 34.348 32.500 0.078 0.000 1.121 522 K HN 0.705 nan 8.250 nan 0.000 0.425 523 I N -0.603 120.006 120.570 0.064 0.000 2.740 523 I HA 0.616 4.782 4.170 -0.005 0.000 0.303 523 I C -1.087 175.091 176.117 0.102 0.000 1.044 523 I CA -0.760 60.567 61.300 0.045 0.000 1.064 523 I CB 2.181 40.154 38.000 -0.045 0.000 1.249 523 I HN 0.384 nan 8.210 nan 0.000 0.433 524 N N 4.155 122.913 118.700 0.098 0.000 2.558 524 N HA 0.562 5.299 4.740 -0.005 0.000 0.285 524 N C -2.100 173.485 175.510 0.123 0.000 1.112 524 N CA -0.334 52.815 53.050 0.165 0.000 0.857 524 N CB 1.877 40.446 38.487 0.136 0.000 1.376 524 N HN 0.606 nan 8.380 nan 0.000 0.526 525 V N 1.331 121.306 119.914 0.101 0.000 2.789 525 V HA 0.987 5.104 4.120 -0.005 0.000 0.311 525 V C -0.548 175.490 176.094 -0.092 0.000 1.073 525 V CA -0.743 61.533 62.300 -0.039 0.000 0.921 525 V CB 1.563 33.388 31.823 0.002 0.000 1.009 525 V HN 0.837 nan 8.190 nan 0.000 0.426 526 A N 4.756 127.390 122.820 -0.310 0.000 2.486 526 A HA 0.903 5.220 4.320 -0.005 0.000 0.300 526 A C -1.090 176.356 177.584 -0.230 0.000 1.048 526 A CA -0.548 51.297 52.037 -0.319 0.000 0.696 526 A CB 1.985 20.479 19.000 -0.844 0.000 1.278 526 A HN 0.862 nan 8.150 nan 0.000 0.405 527 M N 2.898 122.437 119.600 -0.103 0.000 2.243 527 M HA 0.676 5.153 4.480 -0.005 0.000 0.324 527 M C -1.869 174.412 176.300 -0.033 0.000 1.031 527 M CA -0.528 54.694 55.300 -0.129 0.000 0.949 527 M CB 0.815 33.116 32.600 -0.498 0.000 1.615 527 M HN 0.606 nan 8.290 nan 0.000 0.430 528 I N 4.432 125.002 120.570 0.000 0.000 2.436 528 I HA 0.471 4.638 4.170 -0.005 0.000 0.289 528 I C -1.235 174.924 176.117 0.070 0.000 1.010 528 I CA -0.688 60.638 61.300 0.043 0.000 1.098 528 I CB 1.765 39.777 38.000 0.021 0.000 1.266 528 I HN 0.678 nan 8.210 nan 0.000 0.434 529 C N 4.618 123.990 119.300 0.120 0.000 2.609 529 C HA 0.572 5.028 4.460 -0.005 0.000 0.313 529 C C -0.373 174.708 174.990 0.152 0.000 1.175 529 C CA -0.702 58.390 59.018 0.124 0.000 1.434 529 C CB 1.788 29.611 27.740 0.139 0.000 2.005 529 C HN 0.695 nan 8.230 nan 0.000 0.471 530 Q N 0.613 120.480 119.800 0.112 0.000 2.375 530 Q HA 0.596 4.933 4.340 -0.005 0.000 0.271 530 Q C -0.973 175.091 176.000 0.108 0.000 1.074 530 Q CA -0.286 55.588 55.803 0.119 0.000 0.808 530 Q CB 2.534 31.319 28.738 0.078 0.000 1.327 530 Q HN 0.720 nan 8.270 nan 0.000 0.441 531 T N 2.437 117.073 114.554 0.138 0.000 2.758 531 T HA 0.455 4.802 4.350 -0.005 0.000 0.285 531 T C -0.366 174.406 174.700 0.119 0.000 0.981 531 T CA -0.555 61.625 62.100 0.133 0.000 0.965 531 T CB 0.369 69.358 68.868 0.201 0.000 0.927 531 T HN 0.281 nan 8.240 nan 0.000 0.448 532 L N 3.511 124.787 121.223 0.088 0.000 2.289 532 L HA 0.673 5.010 4.340 -0.005 0.000 0.285 532 L C -0.193 176.734 176.870 0.094 0.000 1.049 532 L CA -0.917 53.966 54.840 0.073 0.000 0.804 532 L CB 1.422 43.508 42.059 0.045 0.000 1.195 532 L HN 0.323 nan 8.230 nan 0.000 0.428 533 V N 3.306 123.275 119.914 0.090 0.000 2.531 533 V HA 0.507 4.624 4.120 -0.005 0.000 0.301 533 V C -0.156 175.968 176.094 0.051 0.000 1.034 533 V CA -0.221 62.140 62.300 0.102 0.000 0.865 533 V CB 2.244 34.145 31.823 0.129 0.000 0.995 533 V HN 0.837 nan 8.190 nan 0.000 0.424 534 S N 6.875 122.603 115.700 0.048 0.000 2.532 534 S HA 0.635 5.102 4.470 -0.005 0.000 0.256 534 S C -2.718 171.897 174.600 0.025 0.000 1.298 534 S CA -1.387 56.830 58.200 0.027 0.000 1.166 534 S CB 1.135 64.348 63.200 0.022 0.000 1.022 534 S HN 0.607 nan 8.310 nan 0.000 0.480 535 P HA 0.214 nan 4.420 nan 0.000 0.266 535 P C -2.051 175.257 177.300 0.012 0.000 1.193 535 P CA -0.630 62.477 63.100 0.012 0.000 0.770 535 P CB -0.082 31.616 31.700 -0.003 0.000 0.836 536 P HA 0.273 nan 4.420 nan 0.000 0.293 536 P C -0.934 176.369 177.300 0.006 0.000 1.304 536 P CA -0.342 62.765 63.100 0.011 0.000 0.767 536 P CB 0.679 32.387 31.700 0.013 0.000 1.247 537 E N -1.242 118.961 120.200 0.005 0.000 2.191 537 E HA 0.629 4.976 4.350 -0.005 0.000 0.274 537 E C 0.586 177.188 176.600 0.003 0.000 0.948 537 E CA -0.547 55.855 56.400 0.003 0.000 0.802 537 E CB 0.937 30.639 29.700 0.002 0.000 1.137 537 E HN 0.841 nan 8.360 nan 0.000 0.397 538 G N 2.300 111.101 108.800 0.002 0.000 2.348 538 G HA2 -0.205 3.752 3.960 -0.005 0.000 0.199 538 G HA3 -0.205 3.752 3.960 -0.005 0.000 0.199 538 G C -0.138 174.764 174.900 0.002 0.000 1.235 538 G CA -0.030 45.071 45.100 0.002 0.000 1.264 538 G HN 0.632 nan 8.290 nan 0.000 0.543 539 N N -0.702 118.000 118.700 0.003 0.000 1.958 539 N HA 0.318 5.055 4.740 -0.005 0.000 0.223 539 N C -0.052 175.461 175.510 0.005 0.000 1.395 539 N CA 1.136 54.188 53.050 0.004 0.000 0.737 539 N CB 0.604 39.092 38.487 0.002 0.000 1.155 539 N HN 1.064 nan 8.380 nan 0.000 0.529 540 Q N 0.964 120.768 119.800 0.007 0.000 2.264 540 Q HA -0.107 4.230 4.340 -0.005 0.000 0.291 540 Q C -1.493 174.515 176.000 0.012 0.000 1.246 540 Q CA 0.337 56.145 55.803 0.008 0.000 0.633 540 Q CB -1.198 27.544 28.738 0.006 0.000 0.962 540 Q HN 0.417 nan 8.270 nan 0.000 0.338 541 E N 2.001 122.210 120.200 0.016 0.000 2.374 541 E HA 0.345 4.691 4.350 -0.005 0.000 0.260 541 E C 0.953 177.573 176.600 0.034 0.000 1.101 541 E CA -0.209 56.206 56.400 0.025 0.000 0.907 541 E CB 0.512 30.230 29.700 0.029 0.000 1.014 541 E HN 0.650 nan 8.360 nan 0.000 0.427 542 I N -0.889 119.711 120.570 0.051 0.000 2.692 542 I HA 0.091 4.258 4.170 -0.005 0.000 0.284 542 I C 0.311 176.471 176.117 0.072 0.000 1.159 542 I CA -0.129 61.214 61.300 0.071 0.000 1.423 542 I CB 0.567 38.633 38.000 0.109 0.000 1.380 542 I HN 0.361 nan 8.210 nan 0.000 0.580 543 S N 4.910 120.641 115.700 0.051 0.000 2.806 543 S HA 0.512 4.979 4.470 -0.005 0.000 0.315 543 S C 0.704 175.309 174.600 0.009 0.000 1.127 543 S CA -1.039 57.174 58.200 0.023 0.000 0.918 543 S CB 1.712 64.915 63.200 0.005 0.000 1.240 543 S HN 0.758 nan 8.310 nan 0.000 0.552 544 R N 0.314 120.796 120.500 -0.029 0.000 2.285 544 R HA -0.001 4.336 4.340 -0.005 0.000 0.213 544 R C 0.638 176.914 176.300 -0.039 0.000 1.068 544 R CA 1.110 57.176 56.100 -0.057 0.000 1.004 544 R CB -0.372 29.877 30.300 -0.086 0.000 0.873 544 R HN 0.626 nan 8.270 nan 0.000 0.467 545 D N 0.155 120.543 120.400 -0.022 0.000 2.312 545 D HA -0.076 4.561 4.640 -0.005 0.000 0.211 545 D C 0.525 176.825 176.300 -0.000 0.000 0.964 545 D CA 0.994 54.985 54.000 -0.015 0.000 0.877 545 D CB 0.010 40.803 40.800 -0.011 0.000 0.924 545 D HN 0.348 nan 8.370 nan 0.000 0.515 546 N N 0.182 118.892 118.700 0.017 0.000 2.270 546 N HA 0.137 4.873 4.740 -0.005 0.000 0.198 546 N C 0.256 175.799 175.510 0.054 0.000 1.117 546 N CA -0.035 53.037 53.050 0.037 0.000 0.845 546 N CB 0.638 39.158 38.487 0.055 0.000 0.980 546 N HN 0.300 nan 8.380 nan 0.000 0.486 547 I N -2.535 118.054 120.570 0.033 0.000 2.689 547 I HA 0.656 4.823 4.170 -0.005 0.000 0.299 547 I C -1.505 174.611 176.117 -0.002 0.000 1.059 547 I CA -1.348 59.975 61.300 0.039 0.000 1.055 547 I CB 2.021 40.038 38.000 0.028 0.000 1.243 547 I HN -0.261 nan 8.210 nan 0.000 0.425 548 L N 5.982 127.210 121.223 0.009 0.000 2.493 548 L HA 0.574 4.911 4.340 -0.005 0.000 0.265 548 L C -1.493 175.373 176.870 -0.006 0.000 0.954 548 L CA -0.150 54.681 54.840 -0.015 0.000 0.844 548 L CB 1.775 43.831 42.059 -0.005 0.000 1.302 548 L HN 0.981 nan 8.230 nan 0.000 0.405 549 C N 5.362 124.640 119.300 -0.037 0.000 2.264 549 C HA 0.592 5.048 4.460 -0.005 0.000 0.324 549 C C -0.309 174.668 174.990 -0.020 0.000 1.267 549 C CA -0.789 58.216 59.018 -0.022 0.000 1.618 549 C CB -0.035 27.672 27.740 -0.055 0.000 2.278 549 C HN 0.717 nan 8.230 nan 0.000 0.499 550 K N 6.588 126.997 120.400 0.015 0.000 2.258 550 K HA 0.474 4.791 4.320 -0.005 0.000 0.284 550 K C -0.433 176.188 176.600 0.035 0.000 1.051 550 K CA 0.149 56.451 56.287 0.025 0.000 0.923 550 K CB 1.071 33.590 32.500 0.033 0.000 1.046 550 K HN 0.703 nan 8.250 nan 0.000 0.474 551 I N 1.820 122.416 120.570 0.043 0.000 2.441 551 I HA 0.218 4.385 4.170 -0.005 0.000 0.295 551 I C 0.019 176.184 176.117 0.079 0.000 0.994 551 I CA -0.573 60.762 61.300 0.058 0.000 1.144 551 I CB 2.070 40.100 38.000 0.051 0.000 1.314 551 I HN 0.339 nan 8.210 nan 0.000 0.445 552 T N 4.999 119.594 114.554 0.068 0.000 2.812 552 T HA 0.375 4.721 4.350 -0.005 0.000 0.282 552 T C -1.281 173.478 174.700 0.099 0.000 0.990 552 T CA -0.451 61.691 62.100 0.070 0.000 0.960 552 T CB 1.031 69.910 68.868 0.018 0.000 0.948 552 T HN 0.356 nan 8.240 nan 0.000 0.438 553 Y N 4.132 124.432 120.300 -0.000 0.000 2.350 553 Y HA 0.625 5.170 4.550 -0.008 0.000 0.338 553 Y C -0.806 175.111 175.900 0.028 0.000 0.961 553 Y CA -1.003 57.098 58.100 0.002 0.000 1.100 553 Y CB 1.064 39.560 38.460 0.059 0.000 1.179 553 Y HN 0.509 nan 8.280 nan 0.000 0.454 554 V N 2.600 122.174 119.914 -0.567 0.000 2.604 554 V HA 1.014 5.131 4.120 -0.005 0.000 0.305 554 V C -0.818 174.941 176.094 -0.559 0.000 1.043 554 V CA -0.719 61.358 62.300 -0.371 0.000 0.888 554 V CB 1.124 32.901 31.823 -0.078 0.000 0.995 554 V HN 1.107 nan 8.190 nan 0.000 0.429 555 A N 3.568 126.189 122.820 -0.332 0.000 2.353 555 A HA 0.748 5.064 4.320 -0.005 0.000 0.299 555 A C -0.638 176.909 177.584 -0.062 0.000 1.089 555 A CA -0.649 51.273 52.037 -0.192 0.000 0.736 555 A CB 1.046 19.979 19.000 -0.112 0.000 1.195 555 A HN 0.861 nan 8.150 nan 0.000 0.447 556 N N 1.889 120.590 118.700 0.002 0.000 2.524 556 N HA 0.472 5.209 4.740 -0.005 0.000 0.261 556 N C -1.467 174.062 175.510 0.032 0.000 0.998 556 N CA -0.137 52.923 53.050 0.018 0.000 0.915 556 N CB 2.134 40.638 38.487 0.027 0.000 1.187 556 N HN 0.343 nan 8.380 nan 0.000 0.507 557 V N 2.438 122.373 119.914 0.036 0.000 2.588 557 V HA 0.304 4.421 4.120 -0.005 0.000 0.304 557 V C -0.080 176.031 176.094 0.028 0.000 1.042 557 V CA -0.934 61.395 62.300 0.048 0.000 0.877 557 V CB 2.142 34.020 31.823 0.092 0.000 0.996 557 V HN 0.553 nan 8.190 nan 0.000 0.425 558 N N 6.611 125.329 118.700 0.030 0.000 2.457 558 N HA 0.365 5.102 4.740 -0.005 0.000 0.250 558 N C -1.618 173.918 175.510 0.044 0.000 0.982 558 N CA -2.003 51.062 53.050 0.024 0.000 0.941 558 N CB 2.397 40.901 38.487 0.029 0.000 1.120 558 N HN 0.320 nan 8.380 nan 0.000 0.505 559 P HA 0.079 nan 4.420 nan 0.000 0.230 559 P C 0.555 177.935 177.300 0.134 0.000 1.158 559 P CA 0.560 63.729 63.100 0.115 0.000 0.769 559 P CB 0.040 31.795 31.700 0.092 0.000 0.807 560 G N -0.571 108.284 108.800 0.092 0.000 2.860 560 G HA2 0.122 4.079 3.960 -0.005 0.000 0.553 560 G HA3 0.122 4.079 3.960 -0.005 0.000 0.553 560 G C 0.350 175.330 174.900 0.134 0.000 1.439 560 G CA -0.089 45.074 45.100 0.104 0.000 0.879 560 G HN 0.566 nan 8.290 nan 0.000 0.545 561 G N -0.616 108.270 108.800 0.144 0.000 2.582 561 G HA2 0.074 4.031 3.960 -0.005 0.000 0.288 561 G HA3 0.074 4.031 3.960 -0.005 0.000 0.288 561 G C 0.205 175.258 174.900 0.254 0.000 1.247 561 G CA 1.507 46.724 45.100 0.195 0.000 0.972 561 G HN 2.358 nan 8.290 nan 0.000 0.557 562 W N 0.277 121.628 121.300 0.085 0.000 3.138 562 W HA 0.699 5.356 4.660 -0.005 0.000 0.331 562 W C -0.210 176.341 176.519 0.054 0.000 1.166 562 W CA 0.317 57.691 57.345 0.048 0.000 1.212 562 W CB 1.607 31.087 29.460 0.035 0.000 1.399 562 W HN 1.468 nan 8.180 nan 0.000 0.514 563 A N 4.968 127.269 122.820 -0.864 0.000 2.604 563 A HA 0.723 5.040 4.320 -0.005 0.000 0.295 563 A C -2.973 173.718 177.584 -1.487 0.000 1.067 563 A CA -1.394 50.112 52.037 -0.886 0.000 0.683 563 A CB 1.192 19.785 19.000 -0.678 0.000 1.281 563 A HN 0.306 nan 8.150 nan 0.000 0.407 564 P HA 0.248 nan 4.420 nan 0.000 0.262 564 P C 1.071 178.066 177.300 -0.509 0.000 1.182 564 P CA 0.826 63.562 63.100 -0.608 0.000 0.761 564 P CB 0.889 32.451 31.700 -0.230 0.000 0.795 565 A N 3.916 126.499 122.820 -0.396 0.000 1.903 565 A HA -0.263 4.054 4.320 -0.005 0.000 0.219 565 A C 2.255 179.701 177.584 -0.230 0.000 1.191 565 A CA 2.623 54.486 52.037 -0.291 0.000 0.638 565 A CB -1.668 17.219 19.000 -0.188 0.000 0.823 565 A HN 0.608 nan 8.150 nan 0.000 0.451 566 S N -0.066 115.530 115.700 -0.173 0.000 2.383 566 S HA -0.154 4.312 4.470 -0.005 0.000 0.227 566 S C 1.903 176.422 174.600 -0.134 0.000 1.026 566 S CA 1.778 59.906 58.200 -0.121 0.000 0.981 566 S CB -1.381 61.774 63.200 -0.074 0.000 0.818 566 S HN 1.206 nan 8.310 nan 0.000 0.472 567 V N 0.416 120.220 119.914 -0.183 0.000 2.379 567 V HA 0.057 4.174 4.120 -0.005 0.000 0.245 567 V C 2.400 178.339 176.094 -0.259 0.000 1.044 567 V CA 1.388 63.578 62.300 -0.183 0.000 1.036 567 V CB -1.169 30.543 31.823 -0.185 0.000 0.664 567 V HN 0.481 nan 8.190 nan 0.000 0.453 568 L N -0.278 120.701 121.223 -0.407 0.000 2.083 568 L HA -0.075 4.262 4.340 -0.005 0.000 0.209 568 L C 3.129 179.866 176.870 -0.222 0.000 1.083 568 L CA 1.897 56.461 54.840 -0.460 0.000 0.752 568 L CB -0.513 41.219 42.059 -0.545 0.000 0.899 568 L HN 0.259 nan 8.230 nan 0.000 0.433 569 R N -0.324 120.075 120.500 -0.167 0.000 2.090 569 R HA -0.064 4.272 4.340 -0.005 0.000 0.228 569 R C 2.432 178.712 176.300 -0.033 0.000 1.110 569 R CA 1.109 57.160 56.100 -0.082 0.000 0.973 569 R CB -0.374 29.877 30.300 -0.083 0.000 0.869 569 R HN 0.324 nan 8.270 nan 0.000 0.440 570 A N 0.807 123.600 122.820 -0.045 0.000 1.877 570 A HA -0.105 4.212 4.320 -0.005 0.000 0.216 570 A C 2.341 179.938 177.584 0.022 0.000 1.186 570 A CA 1.289 53.321 52.037 -0.008 0.000 0.620 570 A CB -0.535 18.456 19.000 -0.014 0.000 0.822 570 A HN 0.092 nan 8.150 nan 0.000 0.443 571 V N -0.001 119.921 119.914 0.014 0.000 2.295 571 V HA -0.271 3.846 4.120 -0.005 0.000 0.246 571 V C 3.078 179.222 176.094 0.084 0.000 1.049 571 V CA 2.013 64.352 62.300 0.064 0.000 1.024 571 V CB -1.368 30.526 31.823 0.118 0.000 0.648 571 V HN 0.625 nan 8.190 nan 0.000 0.447 572 A N -0.296 122.590 122.820 0.111 0.000 1.865 572 A HA -0.316 4.001 4.320 -0.005 0.000 0.217 572 A C 2.348 180.112 177.584 0.300 0.000 1.191 572 A CA 2.409 54.614 52.037 0.280 0.000 0.623 572 A CB -0.594 18.565 19.000 0.265 0.000 0.826 572 A HN 0.508 nan 8.150 nan 0.000 0.444 573 K N -0.764 119.734 120.400 0.165 0.000 2.209 573 K HA -0.168 4.149 4.320 -0.005 0.000 0.204 573 K C 2.312 178.984 176.600 0.120 0.000 1.048 573 K CA 1.483 57.849 56.287 0.131 0.000 0.940 573 K CB -0.118 32.423 32.500 0.068 0.000 0.729 573 K HN 0.524 nan 8.250 nan 0.000 0.451 574 R N 0.192 120.754 120.500 0.103 0.000 2.057 574 R HA -0.060 4.277 4.340 -0.005 0.000 0.224 574 R C 1.702 178.055 176.300 0.088 0.000 1.136 574 R CA 1.099 57.247 56.100 0.080 0.000 0.968 574 R CB 0.081 30.418 30.300 0.061 0.000 0.863 574 R HN 0.061 nan 8.270 nan 0.000 0.433 575 E N -0.118 120.120 120.200 0.063 0.000 2.112 575 E HA -0.136 4.211 4.350 -0.005 0.000 0.190 575 E C 1.883 178.501 176.600 0.030 0.000 0.979 575 E CA 1.106 57.502 56.400 -0.005 0.000 0.814 575 E CB -0.251 29.372 29.700 -0.128 0.000 0.762 575 E HN 0.443 nan 8.360 nan 0.000 0.460 576 Y N 0.473 120.888 120.300 0.192 0.000 2.133 576 Y HA -0.097 4.449 4.550 -0.007 0.000 0.287 576 Y C -0.465 175.542 175.900 0.178 0.000 1.134 576 Y CA 1.345 59.606 58.100 0.268 0.000 1.133 576 Y CB -1.483 37.138 38.460 0.268 0.000 0.987 576 Y HN 0.163 nan 8.280 nan 0.000 0.502 577 P HA -0.177 nan 4.420 nan 0.000 0.218 577 P C 1.200 178.533 177.300 0.055 0.000 1.149 577 P CA 1.726 64.878 63.100 0.086 0.000 0.817 577 P CB -0.038 31.695 31.700 0.055 0.000 0.785 578 K N -0.536 119.926 120.400 0.104 0.000 2.026 578 K HA -0.192 4.125 4.320 -0.005 0.000 0.208 578 K C 2.040 178.725 176.600 0.143 0.000 1.048 578 K CA 1.485 57.834 56.287 0.104 0.000 0.929 578 K CB -0.710 31.854 32.500 0.108 0.000 0.713 578 K HN 0.010 nan 8.250 nan 0.000 0.439 579 F N 1.701 121.701 119.950 0.084 0.000 2.095 579 F HA -0.161 4.359 4.527 -0.012 0.000 0.298 579 F C 1.631 177.523 175.800 0.153 0.000 1.104 579 F CA 1.401 59.483 58.000 0.136 0.000 1.232 579 F CB -0.550 38.506 39.000 0.094 0.000 0.987 579 F HN -0.016 nan 8.300 nan 0.000 0.475 580 L N 0.266 121.040 121.223 -0.748 0.000 2.093 580 L HA -0.156 4.180 4.340 -0.005 0.000 0.208 580 L C 2.600 179.328 176.870 -0.236 0.000 1.085 580 L CA 1.463 55.835 54.840 -0.779 0.000 0.755 580 L CB -0.701 41.088 42.059 -0.449 0.000 0.904 580 L HN 0.094 nan 8.230 nan 0.000 0.435 581 K N -0.192 120.148 120.400 -0.099 0.000 2.026 581 K HA -0.219 4.098 4.320 -0.005 0.000 0.208 581 K C 2.286 178.892 176.600 0.010 0.000 1.048 581 K CA 1.478 57.766 56.287 0.002 0.000 0.929 581 K CB -0.122 32.384 32.500 0.009 0.000 0.713 581 K HN 0.148 nan 8.250 nan 0.000 0.439 582 R N 0.150 120.678 120.500 0.046 0.000 2.073 582 R HA -0.123 4.214 4.340 -0.005 0.000 0.229 582 R C 2.176 178.564 176.300 0.146 0.000 1.120 582 R CA 1.197 57.369 56.100 0.121 0.000 0.967 582 R CB -0.316 30.102 30.300 0.198 0.000 0.862 582 R HN 0.132 nan 8.270 nan 0.000 0.436 583 F N 1.622 121.553 119.950 -0.031 0.000 2.113 583 F HA -0.172 4.341 4.527 -0.023 0.000 0.297 583 F C 2.274 177.984 175.800 -0.150 0.000 1.103 583 F CA 2.195 60.107 58.000 -0.145 0.000 1.248 583 F CB -0.762 37.995 39.000 -0.404 0.000 0.999 583 F HN 0.161 nan 8.300 nan 0.000 0.475 584 T N -1.817 112.535 114.554 -0.338 0.000 2.777 584 T HA -0.175 4.172 4.350 -0.005 0.000 0.266 584 T C 2.261 176.745 174.700 -0.360 0.000 1.040 584 T CA 1.491 63.328 62.100 -0.438 0.000 1.141 584 T CB -1.246 67.425 68.868 -0.329 0.000 0.868 584 T HN 0.414 nan 8.240 nan 0.000 0.444 585 S N 0.640 116.221 115.700 -0.198 0.000 2.402 585 S HA -0.124 4.343 4.470 -0.005 0.000 0.229 585 S C 1.921 176.422 174.600 -0.163 0.000 1.021 585 S CA 0.746 58.858 58.200 -0.148 0.000 0.974 585 S CB -1.115 62.050 63.200 -0.057 0.000 0.800 585 S HN 0.627 nan 8.310 nan 0.000 0.484 586 Y N 2.851 122.987 120.300 -0.273 0.000 2.145 586 Y HA -0.120 4.414 4.550 -0.026 0.000 0.286 586 Y C 2.253 177.865 175.900 -0.480 0.000 1.145 586 Y CA 1.685 59.618 58.100 -0.279 0.000 1.148 586 Y CB -0.668 37.696 38.460 -0.161 0.000 0.981 586 Y HN 0.132 nan 8.280 nan 0.000 0.507 587 V N 0.984 120.430 119.914 -0.779 0.000 2.332 587 V HA -0.355 3.762 4.120 -0.005 0.000 0.248 587 V C 2.307 177.987 176.094 -0.691 0.000 1.055 587 V CA 2.289 63.998 62.300 -0.984 0.000 1.038 587 V CB -0.853 30.458 31.823 -0.855 0.000 0.651 587 V HN 0.486 nan 8.190 nan 0.000 0.450 588 Q N -0.227 119.281 119.800 -0.486 0.000 2.061 588 Q HA -0.262 4.075 4.340 -0.005 0.000 0.204 588 Q C 2.355 178.162 176.000 -0.322 0.000 0.984 588 Q CA 2.044 57.641 55.803 -0.342 0.000 0.846 588 Q CB -0.213 28.373 28.738 -0.254 0.000 0.902 588 Q HN 0.711 nan 8.270 nan 0.000 0.421 589 E N 0.260 120.260 120.200 -0.334 0.000 2.077 589 E HA -0.147 4.199 4.350 -0.005 0.000 0.193 589 E C 1.938 178.347 176.600 -0.317 0.000 0.989 589 E CA 0.667 56.904 56.400 -0.271 0.000 0.800 589 E CB 0.120 29.688 29.700 -0.221 0.000 0.746 589 E HN 0.086 nan 8.360 nan 0.000 0.452 590 K N 0.081 120.172 120.400 -0.515 0.000 2.296 590 K HA -0.029 4.288 4.320 -0.005 0.000 0.200 590 K C 2.079 178.507 176.600 -0.287 0.000 1.048 590 K CA 1.293 57.302 56.287 -0.464 0.000 0.966 590 K CB 0.131 32.132 32.500 -0.832 0.000 0.754 590 K HN 0.272 nan 8.250 nan 0.000 0.466 591 T N -2.245 112.119 114.554 -0.317 0.000 3.014 591 T HA 0.279 4.626 4.350 -0.005 0.000 0.250 591 T C 0.910 175.512 174.700 -0.163 0.000 1.060 591 T CA -0.098 61.880 62.100 -0.205 0.000 1.040 591 T CB 0.113 68.842 68.868 -0.232 0.000 0.971 591 T HN 0.041 nan 8.240 nan 0.000 0.497 592 A N 1.094 123.811 122.820 -0.171 0.000 2.566 592 A HA 0.478 4.794 4.320 -0.005 0.000 0.245 592 A C 1.798 179.325 177.584 -0.096 0.000 1.056 592 A CA 0.473 52.433 52.037 -0.129 0.000 0.757 592 A CB -1.233 17.693 19.000 -0.123 0.000 0.979 592 A HN 1.531 nan 8.150 nan 0.000 0.508 593 G N 1.984 110.735 108.800 -0.081 0.000 2.205 593 G HA2 -0.251 3.706 3.960 -0.005 0.000 0.261 593 G HA3 -0.251 3.706 3.960 -0.005 0.000 0.261 593 G C 0.340 175.207 174.900 -0.055 0.000 0.980 593 G CA 0.843 45.907 45.100 -0.060 0.000 0.632 593 G HN 0.864 nan 8.290 nan 0.000 0.533 594 K N 1.105 121.464 120.400 -0.068 0.000 2.098 594 K HA 0.482 4.799 4.320 -0.005 0.000 0.261 594 K C -2.331 174.230 176.600 -0.066 0.000 0.987 594 K CA -1.891 54.359 56.287 -0.061 0.000 0.916 594 K CB 0.893 33.355 32.500 -0.063 0.000 1.039 594 K HN -0.025 nan 8.250 nan 0.000 0.455 595 P HA -0.048 nan 4.420 nan 0.000 0.265 595 P C -0.504 176.744 177.300 -0.087 0.000 1.187 595 P CA 0.352 63.425 63.100 -0.045 0.000 0.766 595 P CB 0.298 31.985 31.700 -0.022 0.000 0.820 596 I N 3.009 123.514 120.570 -0.109 0.000 2.452 596 I HA 0.020 4.187 4.170 -0.005 0.000 0.287 596 I C 0.661 176.623 176.117 -0.258 0.000 1.079 596 I CA -0.397 60.743 61.300 -0.267 0.000 1.387 596 I CB 0.289 38.028 38.000 -0.435 0.000 1.404 596 I HN 0.198 nan 8.210 nan 0.000 0.522 597 L N 8.961 130.009 121.223 -0.291 0.000 2.328 597 L HA 0.381 4.718 4.340 -0.005 0.000 0.280 597 L C -0.408 176.319 176.870 -0.238 0.000 1.111 597 L CA 0.259 54.961 54.840 -0.229 0.000 0.909 597 L CB -0.521 41.355 42.059 -0.304 0.000 1.277 597 L HN 0.228 nan 8.230 nan 0.000 0.433 598 F N 0.000 119.971 119.950 0.036 0.000 2.286 598 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 598 F CA 0.000 58.067 58.000 0.112 0.000 1.383 598 F CB 0.000 39.062 39.000 0.104 0.000 1.145 598 F HN 0.000 nan 8.300 nan 0.000 0.574