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_A DATA FIRST_RESID 363 DATA SEQUENCE GTHRFVQKVE EMVQNHMTYS LQDVGGDANW QLVVEEGEMK VYRREVEENG DATA SEQUENCE IVLDPLKATH AVKGVTGHEV CNYFWNVDVR NDWETTIENF HVVETLADNA DATA SEQUENCE IIIYQTHKRV WPASQRDVLY LSVIRKIPAL TENDPETWIV CNFSVDHDSA DATA SEQUENCE PLNNRCVRAK INVAMICQTL VSPPEGNQEI SRDNILCKIT YVANVNPGGW DATA SEQUENCE APASVLRAVA KREYPKFLKR FTSYVQEKTA GKPILF 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 363 G HA2 0.000 nan 3.960 nan 0.000 0.244 363 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 363 G C 0.000 174.843 174.900 -0.096 0.000 0.946 363 G CA 0.000 45.058 45.100 -0.070 0.000 0.502 364 T N 0.073 114.603 114.554 -0.040 0.000 2.937 364 T HA 0.056 4.400 4.350 -0.010 0.000 0.260 364 T C 1.218 175.900 174.700 -0.029 0.000 1.051 364 T CA 1.689 63.781 62.100 -0.013 0.000 1.141 364 T CB -0.464 68.434 68.868 0.050 0.000 0.879 364 T HN 0.848 nan 8.240 nan 0.000 0.459 365 H N 1.419 120.535 119.070 0.075 0.000 2.801 365 H HA 0.232 4.782 4.556 -0.009 0.000 0.377 365 H C 1.502 176.862 175.328 0.054 0.000 1.304 365 H CA -0.371 55.729 56.048 0.086 0.000 1.451 365 H CB 0.392 30.245 29.762 0.152 0.000 1.474 365 H HN 0.124 nan 8.280 nan 0.000 0.620 366 R N 0.081 120.676 120.500 0.159 0.000 2.280 366 R HA -0.023 4.311 4.340 -0.010 0.000 0.207 366 R C 0.146 176.365 176.300 -0.137 0.000 1.043 366 R CA 1.032 57.080 56.100 -0.086 0.000 1.006 366 R CB -0.118 30.033 30.300 -0.249 0.000 0.885 366 R HN 0.475 nan 8.270 nan 0.000 0.467 367 F N 1.322 121.529 119.950 0.428 0.000 2.693 367 F HA 0.097 4.618 4.527 -0.010 0.000 0.303 367 F C 2.003 177.979 175.800 0.293 0.000 1.097 367 F CA -0.418 57.820 58.000 0.397 0.000 1.330 367 F CB 0.567 39.823 39.000 0.427 0.000 1.067 367 F HN -0.140 nan 8.300 nan 0.000 0.565 368 V N -2.031 117.926 119.914 0.072 0.000 2.343 368 V HA -0.253 3.861 4.120 -0.010 0.000 0.247 368 V C 2.243 178.386 176.094 0.081 0.000 1.051 368 V CA 1.546 63.818 62.300 -0.046 0.000 1.036 368 V CB -0.716 30.960 31.823 -0.245 0.000 0.654 368 V HN 0.210 nan 8.190 nan 0.000 0.451 369 Q N 0.814 120.656 119.800 0.068 0.000 2.084 369 Q HA -0.183 4.151 4.340 -0.010 0.000 0.202 369 Q C 2.279 178.337 176.000 0.096 0.000 0.978 369 Q CA 2.210 58.050 55.803 0.062 0.000 0.844 369 Q CB -0.497 28.262 28.738 0.035 0.000 0.898 369 Q HN 0.710 nan 8.270 nan 0.000 0.426 370 K N 0.898 121.400 120.400 0.171 0.000 2.026 370 K HA -0.080 4.234 4.320 -0.010 0.000 0.208 370 K C 2.034 178.690 176.600 0.094 0.000 1.048 370 K CA 1.019 57.395 56.287 0.148 0.000 0.929 370 K CB -0.651 32.054 32.500 0.342 0.000 0.713 370 K HN -0.006 nan 8.250 nan 0.000 0.439 371 V N 1.682 121.777 119.914 0.302 0.000 2.250 371 V HA -0.275 3.839 4.120 -0.010 0.000 0.250 371 V C 2.366 178.552 176.094 0.153 0.000 1.060 371 V CA 2.286 64.779 62.300 0.321 0.000 1.030 371 V CB -0.511 31.553 31.823 0.402 0.000 0.643 371 V HN 0.412 nan 8.190 nan 0.000 0.445 372 E N -0.444 119.820 120.200 0.107 0.000 2.110 372 E HA -0.222 4.122 4.350 -0.010 0.000 0.193 372 E C 2.236 178.855 176.600 0.032 0.000 0.988 372 E CA 1.332 57.768 56.400 0.060 0.000 0.804 372 E CB -0.252 29.471 29.700 0.038 0.000 0.745 372 E HN 0.774 nan 8.360 nan 0.000 0.458 373 E N -0.074 120.131 120.200 0.009 0.000 2.072 373 E HA -0.154 4.190 4.350 -0.010 0.000 0.191 373 E C 1.862 178.434 176.600 -0.048 0.000 0.985 373 E CA 0.785 57.173 56.400 -0.020 0.000 0.801 373 E CB 0.111 29.790 29.700 -0.034 0.000 0.750 373 E HN 0.069 nan 8.360 nan 0.000 0.452 374 M N 0.526 120.067 119.600 -0.098 0.000 2.132 374 M HA -0.112 4.362 4.480 -0.010 0.000 0.263 374 M C 2.442 178.801 176.300 0.098 0.000 1.065 374 M CA 0.826 56.063 55.300 -0.105 0.000 1.122 374 M CB -0.864 31.538 32.600 -0.329 0.000 1.365 374 M HN 0.083 nan 8.290 nan 0.000 0.411 375 V N 0.337 120.326 119.914 0.125 0.000 2.343 375 V HA -0.270 3.844 4.120 -0.010 0.000 0.247 375 V C 2.534 178.691 176.094 0.106 0.000 1.051 375 V CA 1.954 64.345 62.300 0.151 0.000 1.036 375 V CB -0.798 31.090 31.823 0.108 0.000 0.654 375 V HN 0.431 nan 8.190 nan 0.000 0.451 376 Q N 0.502 120.334 119.800 0.054 0.000 2.079 376 Q HA -0.152 4.182 4.340 -0.010 0.000 0.200 376 Q C 2.037 178.058 176.000 0.035 0.000 0.974 376 Q CA 1.773 57.594 55.803 0.029 0.000 0.840 376 Q CB -0.434 28.311 28.738 0.012 0.000 0.898 376 Q HN 0.608 nan 8.270 nan 0.000 0.430 377 N N -0.353 118.367 118.700 0.033 0.000 2.069 377 N HA -0.171 4.563 4.740 -0.010 0.000 0.191 377 N C 1.631 177.167 175.510 0.043 0.000 1.031 377 N CA 1.429 54.524 53.050 0.074 0.000 0.852 377 N CB -0.432 38.020 38.487 -0.057 0.000 1.018 377 N HN 0.447 nan 8.380 nan 0.000 0.423 378 H N 0.205 119.330 119.070 0.092 0.000 2.353 378 H HA 0.021 4.570 4.556 -0.010 0.000 0.300 378 H C 1.924 177.275 175.328 0.038 0.000 1.090 378 H CA 0.921 57.011 56.048 0.070 0.000 1.327 378 H CB 0.045 29.840 29.762 0.056 0.000 1.383 378 H HN 0.173 nan 8.280 nan 0.000 0.508 379 M N 0.146 119.821 119.600 0.125 0.000 2.229 379 M HA -0.100 4.374 4.480 -0.010 0.000 0.264 379 M C 2.408 178.693 176.300 -0.025 0.000 1.063 379 M CA 1.571 56.895 55.300 0.041 0.000 1.114 379 M CB -1.072 31.536 32.600 0.014 0.000 1.387 379 M HN 0.387 nan 8.290 nan 0.000 0.420 380 T N -2.409 112.101 114.554 -0.074 0.000 2.953 380 T HA -0.037 4.307 4.350 -0.010 0.000 0.247 380 T C 1.725 176.247 174.700 -0.296 0.000 1.029 380 T CA 0.618 62.571 62.100 -0.245 0.000 1.144 380 T CB -0.359 68.254 68.868 -0.426 0.000 0.870 380 T HN 0.258 nan 8.240 nan 0.000 0.446 381 Y N 1.292 121.572 120.300 -0.032 0.000 2.436 381 Y HA 0.422 4.966 4.550 -0.010 0.000 0.288 381 Y C 3.050 178.936 175.900 -0.022 0.000 1.112 381 Y CA 0.452 58.534 58.100 -0.030 0.000 1.220 381 Y CB 0.075 38.510 38.460 -0.041 0.000 1.073 381 Y HN 0.200 nan 8.280 nan 0.000 0.552 382 S N -0.061 115.729 115.700 0.150 0.000 2.436 382 S HA -0.006 4.458 4.470 -0.010 0.000 0.228 382 S C 1.813 176.420 174.600 0.012 0.000 1.014 382 S CA 0.690 58.961 58.200 0.118 0.000 0.950 382 S CB -0.214 63.154 63.200 0.280 0.000 0.784 382 S HN 0.338 nan 8.310 nan 0.000 0.504 383 L N 1.059 122.282 121.223 -0.001 0.000 2.418 383 L HA 0.108 4.442 4.340 -0.010 0.000 0.218 383 L C 1.226 178.045 176.870 -0.085 0.000 1.125 383 L CA 0.187 55.003 54.840 -0.040 0.000 0.835 383 L CB -0.303 41.740 42.059 -0.026 0.000 0.953 383 L HN 0.326 nan 8.230 nan 0.000 0.454 384 Q N 1.597 121.344 119.800 -0.088 0.000 2.398 384 Q HA -0.153 4.181 4.340 -0.010 0.000 0.329 384 Q C -0.125 175.759 176.000 -0.193 0.000 1.079 384 Q CA 0.067 55.802 55.803 -0.114 0.000 1.041 384 Q CB 0.361 29.053 28.738 -0.076 0.000 1.084 384 Q HN 0.037 nan 8.270 nan 0.000 0.386 385 D N 2.854 123.149 120.400 -0.175 0.000 2.450 385 D HA -0.017 4.617 4.640 -0.010 0.000 0.247 385 D C -0.199 175.909 176.300 -0.320 0.000 1.162 385 D CA 0.204 54.071 54.000 -0.221 0.000 0.879 385 D CB 1.072 41.790 40.800 -0.138 0.000 1.163 385 D HN 0.331 nan 8.370 nan 0.000 0.472 386 V N 3.883 123.489 119.914 -0.513 0.000 3.380 386 V HA 0.213 4.327 4.120 -0.010 0.000 0.307 386 V C 1.843 177.601 176.094 -0.560 0.000 1.434 386 V CA 0.633 62.504 62.300 -0.715 0.000 1.075 386 V CB 0.696 31.738 31.823 -1.302 0.000 0.954 386 V HN 0.748 nan 8.190 nan 0.000 0.444 387 G N 0.623 109.213 108.800 -0.349 0.000 2.402 387 G HA2 -0.108 3.846 3.960 -0.010 0.000 0.216 387 G HA3 -0.108 3.846 3.960 -0.010 0.000 0.216 387 G C 1.363 176.277 174.900 0.024 0.000 1.162 387 G CA 0.937 45.999 45.100 -0.063 0.000 0.777 387 G HN 0.608 nan 8.290 nan 0.000 0.539 388 G N -0.656 108.134 108.800 -0.016 0.000 3.284 388 G HA2 0.200 4.154 3.960 -0.010 0.000 0.236 388 G HA3 0.200 4.154 3.960 -0.010 0.000 0.236 388 G C -0.257 174.667 174.900 0.040 0.000 1.158 388 G CA -0.085 45.029 45.100 0.023 0.000 0.774 388 G HN 0.270 nan 8.290 nan 0.000 0.545 389 D N 1.206 121.632 120.400 0.043 0.000 2.380 389 D HA 0.428 5.062 4.640 -0.010 0.000 0.230 389 D C 1.367 177.787 176.300 0.200 0.000 1.154 389 D CA -0.308 53.763 54.000 0.118 0.000 0.859 389 D CB 1.483 42.359 40.800 0.128 0.000 1.045 389 D HN 0.024 nan 8.370 nan 0.000 0.495 390 A N 4.030 126.936 122.820 0.143 0.000 2.209 390 A HA -0.124 4.190 4.320 -0.010 0.000 0.212 390 A C 1.624 179.276 177.584 0.113 0.000 1.158 390 A CA 0.680 52.790 52.037 0.121 0.000 0.742 390 A CB -0.411 18.635 19.000 0.076 0.000 0.790 390 A HN 0.679 nan 8.150 nan 0.000 0.472 391 N N -1.955 116.826 118.700 0.135 0.000 2.494 391 N HA -0.015 4.719 4.740 -0.010 0.000 0.182 391 N C -0.347 175.110 175.510 -0.089 0.000 1.076 391 N CA 0.286 53.339 53.050 0.005 0.000 0.908 391 N CB 0.056 38.520 38.487 -0.039 0.000 0.967 391 N HN 0.655 nan 8.380 nan 0.000 0.449 392 W N 0.941 122.265 121.300 0.039 0.000 2.639 392 W HA 0.430 5.084 4.660 -0.010 0.000 0.347 392 W C -0.119 176.475 176.519 0.125 0.000 1.067 392 W CA -0.691 56.701 57.345 0.078 0.000 1.218 392 W CB 1.071 30.565 29.460 0.057 0.000 1.393 392 W HN -0.229 nan 8.180 nan 0.000 0.557 393 Q N 2.587 122.616 119.800 0.381 0.000 2.321 393 Q HA 0.424 4.758 4.340 -0.010 0.000 0.270 393 Q C -1.461 174.681 176.000 0.236 0.000 1.032 393 Q CA -1.074 54.878 55.803 0.248 0.000 0.784 393 Q CB 1.718 30.526 28.738 0.117 0.000 1.264 393 Q HN 0.546 nan 8.270 nan 0.000 0.448 394 L N 6.181 127.473 121.223 0.115 0.000 2.485 394 L HA 0.121 4.455 4.340 -0.010 0.000 0.279 394 L C 0.137 176.933 176.870 -0.124 0.000 1.124 394 L CA 0.580 55.293 54.840 -0.213 0.000 0.888 394 L CB 1.016 42.928 42.059 -0.246 0.000 1.217 394 L HN 0.703 nan 8.230 nan 0.000 0.464 395 V N 3.308 123.153 119.914 -0.116 0.000 3.621 395 V HA 0.386 4.500 4.120 -0.010 0.000 0.263 395 V C 0.332 176.391 176.094 -0.058 0.000 1.272 395 V CA 0.221 62.493 62.300 -0.046 0.000 1.080 395 V CB 0.370 32.200 31.823 0.011 0.000 0.816 395 V HN 0.377 nan 8.190 nan 0.000 0.451 396 V N 1.215 121.065 119.914 -0.106 0.000 2.668 396 V HA 0.584 4.698 4.120 -0.010 0.000 0.304 396 V C -0.948 175.063 176.094 -0.138 0.000 1.071 396 V CA -0.442 61.805 62.300 -0.087 0.000 0.894 396 V CB 1.929 33.727 31.823 -0.043 0.000 1.008 396 V HN 0.545 nan 8.190 nan 0.000 0.425 397 E N 3.444 123.578 120.200 -0.109 0.000 2.272 397 E HA 0.702 5.046 4.350 -0.010 0.000 0.269 397 E C -1.201 175.346 176.600 -0.088 0.000 0.877 397 E CA -0.560 55.771 56.400 -0.114 0.000 0.755 397 E CB 2.301 31.942 29.700 -0.099 0.000 1.192 397 E HN 0.796 nan 8.360 nan 0.000 0.422 398 E N 3.754 123.892 120.200 -0.102 0.000 2.499 398 E HA 0.365 4.709 4.350 -0.010 0.000 0.327 398 E C -0.050 176.501 176.600 -0.082 0.000 0.929 398 E CA 0.325 56.678 56.400 -0.079 0.000 0.788 398 E CB 0.536 30.191 29.700 -0.074 0.000 1.452 398 E HN 0.867 nan 8.360 nan 0.000 0.387 399 G N 4.164 112.938 108.800 -0.044 0.000 2.536 399 G HA2 -0.327 3.627 3.960 -0.010 0.000 0.280 399 G HA3 -0.327 3.627 3.960 -0.010 0.000 0.280 399 G C 0.565 175.459 174.900 -0.011 0.000 1.152 399 G CA 0.335 45.427 45.100 -0.013 0.000 0.970 399 G HN 0.546 nan 8.290 nan 0.000 0.549 400 E N 0.685 120.909 120.200 0.040 0.000 2.489 400 E HA 0.165 4.509 4.350 -0.010 0.000 0.193 400 E C 1.419 178.002 176.600 -0.029 0.000 1.057 400 E CA 0.172 56.621 56.400 0.081 0.000 0.866 400 E CB 0.111 29.932 29.700 0.202 0.000 0.916 400 E HN 0.506 nan 8.360 nan 0.000 0.500 401 M N 1.342 120.755 119.600 -0.312 0.000 2.144 401 M HA 0.166 4.640 4.480 -0.010 0.000 0.356 401 M C -0.844 175.310 176.300 -0.243 0.000 1.217 401 M CA 0.045 55.024 55.300 -0.535 0.000 1.087 401 M CB 0.473 32.582 32.600 -0.818 0.000 1.609 401 M HN -0.335 nan 8.290 nan 0.000 0.467 402 K N 3.940 124.248 120.400 -0.153 0.000 2.378 402 K HA 0.642 4.956 4.320 -0.010 0.000 0.252 402 K C -1.599 174.917 176.600 -0.141 0.000 0.931 402 K CA -0.861 55.322 56.287 -0.173 0.000 0.794 402 K CB 2.705 35.113 32.500 -0.153 0.000 1.181 402 K HN 0.467 nan 8.250 nan 0.000 0.425 403 V N 3.587 123.369 119.914 -0.220 0.000 2.448 403 V HA 0.424 4.538 4.120 -0.010 0.000 0.295 403 V C -1.148 174.858 176.094 -0.147 0.000 1.025 403 V CA -0.862 61.402 62.300 -0.059 0.000 0.859 403 V CB 0.616 32.444 31.823 0.008 0.000 0.988 403 V HN 0.625 nan 8.190 nan 0.000 0.431 404 Y N 3.765 124.137 120.300 0.120 0.000 2.509 404 Y HA 0.822 5.366 4.550 -0.010 0.000 0.341 404 Y C 0.385 176.505 175.900 0.367 0.000 1.038 404 Y CA -0.986 57.254 58.100 0.235 0.000 1.089 404 Y CB 2.073 40.680 38.460 0.245 0.000 1.241 404 Y HN 0.685 nan 8.280 nan 0.000 0.468 405 R N 1.077 121.875 120.500 0.498 0.000 2.740 405 R HA 0.715 5.049 4.340 -0.010 0.000 0.273 405 R C -1.723 174.506 176.300 -0.119 0.000 0.998 405 R CA -1.197 55.039 56.100 0.226 0.000 0.900 405 R CB 2.254 32.604 30.300 0.084 0.000 1.223 405 R HN 0.770 nan 8.270 nan 0.000 0.466 406 R N 1.682 121.822 120.500 -0.600 0.000 2.387 406 R HA 0.207 4.541 4.340 -0.010 0.000 0.314 406 R C -0.988 175.084 176.300 -0.381 0.000 0.958 406 R CA -0.505 55.137 56.100 -0.762 0.000 0.846 406 R CB 1.621 31.079 30.300 -1.403 0.000 1.147 406 R HN 0.740 nan 8.270 nan 0.000 0.447 407 E N 3.214 123.262 120.200 -0.254 0.000 2.166 407 E HA 0.190 4.534 4.350 -0.010 0.000 0.279 407 E C -0.947 175.558 176.600 -0.159 0.000 1.095 407 E CA -0.242 56.060 56.400 -0.163 0.000 0.888 407 E CB 1.441 31.076 29.700 -0.108 0.000 1.041 407 E HN 0.231 nan 8.360 nan 0.000 0.414 408 V N 3.305 123.134 119.914 -0.142 0.000 2.760 408 V HA 0.353 4.467 4.120 -0.010 0.000 0.309 408 V C -0.695 175.346 176.094 -0.088 0.000 1.077 408 V CA -0.952 61.279 62.300 -0.115 0.000 0.910 408 V CB 2.023 33.770 31.823 -0.127 0.000 1.008 408 V HN 0.717 nan 8.190 nan 0.000 0.424 409 E N 1.975 122.136 120.200 -0.065 0.000 2.331 409 E HA 0.711 5.056 4.350 -0.010 0.000 0.275 409 E C -1.308 175.276 176.600 -0.027 0.000 0.895 409 E CA -0.796 55.576 56.400 -0.048 0.000 0.753 409 E CB 2.257 31.935 29.700 -0.036 0.000 1.216 409 E HN 0.604 nan 8.360 nan 0.000 0.434 410 E N 1.731 121.922 120.200 -0.016 0.000 2.176 410 E HA 0.372 4.716 4.350 -0.010 0.000 0.267 410 E C -0.845 175.766 176.600 0.019 0.000 0.893 410 E CA -0.862 55.536 56.400 -0.003 0.000 0.761 410 E CB 1.018 30.714 29.700 -0.007 0.000 1.133 410 E HN 0.737 nan 8.360 nan 0.000 0.409 411 N N 2.318 121.032 118.700 0.023 0.000 2.721 411 N HA -0.282 4.452 4.740 -0.010 0.000 0.249 411 N C 0.609 176.166 175.510 0.078 0.000 1.072 411 N CA 0.306 53.378 53.050 0.037 0.000 0.710 411 N CB -0.683 37.824 38.487 0.033 0.000 0.993 411 N HN 0.933 nan 8.380 nan 0.000 0.547 412 G N -1.048 107.807 108.800 0.090 0.000 2.184 412 G HA2 -0.325 3.629 3.960 -0.010 0.000 0.264 412 G HA3 -0.325 3.629 3.960 -0.010 0.000 0.264 412 G C 0.139 175.163 174.900 0.207 0.000 0.975 412 G CA 0.462 45.674 45.100 0.186 0.000 0.642 412 G HN 0.477 nan 8.290 nan 0.000 0.536 413 I N 1.359 121.980 120.570 0.086 0.000 2.315 413 I HA 0.368 4.532 4.170 -0.010 0.000 0.291 413 I C 0.765 176.829 176.117 -0.089 0.000 1.006 413 I CA -1.002 60.288 61.300 -0.016 0.000 1.265 413 I CB 1.793 39.796 38.000 0.005 0.000 1.387 413 I HN -0.107 nan 8.210 nan 0.000 0.475 414 V N 7.893 127.695 119.914 -0.185 0.000 2.479 414 V HA 0.044 4.158 4.120 -0.010 0.000 0.281 414 V C 0.886 176.895 176.094 -0.142 0.000 1.031 414 V CA 0.312 62.507 62.300 -0.175 0.000 1.038 414 V CB 0.773 32.449 31.823 -0.245 0.000 0.981 414 V HN 0.627 nan 8.190 nan 0.000 0.478 415 L N 2.413 123.577 121.223 -0.097 0.000 2.966 415 L HA 0.306 4.640 4.340 -0.010 0.000 0.262 415 L C 0.119 176.953 176.870 -0.060 0.000 1.165 415 L CA -0.423 54.378 54.840 -0.065 0.000 0.978 415 L CB 0.218 42.247 42.059 -0.051 0.000 1.337 415 L HN 0.530 nan 8.230 nan 0.000 0.563 416 D N 3.157 123.509 120.400 -0.081 0.000 3.167 416 D HA -0.045 4.589 4.640 -0.010 0.000 0.232 416 D C -2.111 174.146 176.300 -0.071 0.000 1.231 416 D CA 0.007 53.947 54.000 -0.100 0.000 0.845 416 D CB 0.027 40.780 40.800 -0.079 0.000 1.157 416 D HN 0.030 nan 8.370 nan 0.000 0.576 417 P HA 0.059 nan 4.420 nan 0.000 0.265 417 P C -0.239 177.097 177.300 0.061 0.000 1.193 417 P CA -0.220 62.868 63.100 -0.020 0.000 0.765 417 P CB 0.551 32.222 31.700 -0.048 0.000 0.823 418 L N 3.572 124.877 121.223 0.136 0.000 2.329 418 L HA 0.592 4.926 4.340 -0.010 0.000 0.279 418 L C -0.283 176.733 176.870 0.243 0.000 1.014 418 L CA -0.451 54.483 54.840 0.156 0.000 0.814 418 L CB 1.326 43.271 42.059 -0.190 0.000 1.257 418 L HN 0.182 nan 8.230 nan 0.000 0.424 419 K N 4.404 124.997 120.400 0.322 0.000 2.507 419 K HA 0.828 5.142 4.320 -0.010 0.000 0.251 419 K C -1.736 174.993 176.600 0.215 0.000 0.943 419 K CA -0.492 55.873 56.287 0.131 0.000 0.794 419 K CB 1.803 34.172 32.500 -0.218 0.000 1.188 419 K HN 0.693 nan 8.250 nan 0.000 0.428 420 A N 2.119 125.066 122.820 0.211 0.000 2.340 420 A HA 0.697 5.011 4.320 -0.010 0.000 0.331 420 A C -0.662 177.019 177.584 0.163 0.000 1.140 420 A CA -0.650 51.508 52.037 0.203 0.000 0.801 420 A CB 1.393 20.497 19.000 0.172 0.000 1.234 420 A HN 0.764 nan 8.150 nan 0.000 0.469 421 T N -0.742 113.902 114.554 0.150 0.000 2.863 421 T HA 0.736 5.080 4.350 -0.010 0.000 0.285 421 T C -0.840 173.930 174.700 0.117 0.000 1.009 421 T CA -0.520 61.654 62.100 0.122 0.000 0.989 421 T CB 1.454 70.391 68.868 0.116 0.000 1.004 421 T HN 0.781 nan 8.240 nan 0.000 0.455 422 H N 0.320 119.399 119.070 0.014 0.000 3.016 422 H HA 0.746 5.296 4.556 -0.010 0.000 0.362 422 H C -1.538 173.781 175.328 -0.015 0.000 1.233 422 H CA -0.530 55.509 56.048 -0.015 0.000 1.124 422 H CB 2.049 31.781 29.762 -0.050 0.000 1.850 422 H HN 1.111 nan 8.280 nan 0.000 0.549 423 A N 2.793 125.737 122.820 0.207 0.000 2.353 423 A HA 0.607 4.921 4.320 -0.010 0.000 0.299 423 A C -1.343 176.126 177.584 -0.192 0.000 1.089 423 A CA -0.524 51.509 52.037 -0.008 0.000 0.736 423 A CB 0.950 19.973 19.000 0.039 0.000 1.195 423 A HN 0.289 nan 8.150 nan 0.000 0.447 424 V N 2.998 122.763 119.914 -0.248 0.000 2.444 424 V HA 0.339 4.453 4.120 -0.010 0.000 0.294 424 V C 0.219 176.201 176.094 -0.186 0.000 1.022 424 V CA -0.690 61.422 62.300 -0.312 0.000 0.850 424 V CB 1.523 33.108 31.823 -0.397 0.000 0.992 424 V HN 0.958 nan 8.190 nan 0.000 0.426 425 K N 2.901 123.210 120.400 -0.152 0.000 2.237 425 K HA 0.522 4.836 4.320 -0.010 0.000 0.270 425 K C 1.147 177.668 176.600 -0.131 0.000 1.015 425 K CA 0.994 57.213 56.287 -0.112 0.000 0.949 425 K CB 0.797 33.247 32.500 -0.083 0.000 0.976 425 K HN 1.041 nan 8.250 nan 0.000 0.472 426 G N 1.184 109.914 108.800 -0.116 0.000 2.159 426 G HA2 -0.228 3.726 3.960 -0.010 0.000 0.256 426 G HA3 -0.228 3.726 3.960 -0.010 0.000 0.256 426 G C -0.329 174.470 174.900 -0.168 0.000 0.977 426 G CA 0.306 45.328 45.100 -0.131 0.000 0.652 426 G HN 0.869 nan 8.290 nan 0.000 0.531 427 V N -2.345 117.464 119.914 -0.176 0.000 3.040 427 V HA 0.971 5.085 4.120 -0.010 0.000 0.312 427 V C 0.228 176.217 176.094 -0.174 0.000 1.115 427 V CA 0.093 62.274 62.300 -0.199 0.000 0.998 427 V CB 1.745 33.429 31.823 -0.231 0.000 1.042 427 V HN 1.241 nan 8.190 nan 0.000 0.433 428 T N -0.113 114.328 114.554 -0.188 0.000 2.927 428 T HA 0.594 4.938 4.350 -0.010 0.000 0.281 428 T C 1.349 176.013 174.700 -0.059 0.000 0.998 428 T CA 0.137 62.154 62.100 -0.139 0.000 1.019 428 T CB 1.248 69.982 68.868 -0.223 0.000 1.061 428 T HN 1.477 nan 8.240 nan 0.000 0.518 429 G N -0.577 108.243 108.800 0.033 0.000 2.469 429 G HA2 -0.274 3.680 3.960 -0.010 0.000 0.219 429 G HA3 -0.274 3.680 3.960 -0.010 0.000 0.219 429 G C 1.288 176.170 174.900 -0.030 0.000 1.150 429 G CA 1.232 46.388 45.100 0.093 0.000 0.763 429 G HN 1.046 nan 8.290 nan 0.000 0.561 430 H N 0.283 119.089 119.070 -0.439 0.000 2.319 430 H HA -0.053 4.497 4.556 -0.010 0.000 0.299 430 H C 2.596 177.620 175.328 -0.508 0.000 1.092 430 H CA 1.539 56.959 56.048 -1.048 0.000 1.302 430 H CB 0.184 29.341 29.762 -1.008 0.000 1.373 430 H HN 0.468 nan 8.280 nan 0.000 0.497 431 E N -0.283 119.821 120.200 -0.160 0.000 2.072 431 E HA -0.124 4.221 4.350 -0.010 0.000 0.191 431 E C 2.417 179.105 176.600 0.146 0.000 0.985 431 E CA 1.101 57.473 56.400 -0.046 0.000 0.801 431 E CB 0.195 29.855 29.700 -0.067 0.000 0.750 431 E HN 0.257 nan 8.360 nan 0.000 0.452 432 V N 0.637 120.595 119.914 0.074 0.000 2.343 432 V HA -0.306 3.808 4.120 -0.010 0.000 0.247 432 V C 2.344 178.668 176.094 0.383 0.000 1.051 432 V CA 1.442 63.839 62.300 0.161 0.000 1.036 432 V CB -0.374 31.491 31.823 0.070 0.000 0.654 432 V HN 0.485 nan 8.190 nan 0.000 0.451 433 C N -0.015 119.448 119.300 0.271 0.000 2.446 433 C HA -0.137 4.317 4.460 -0.010 0.000 0.277 433 C C 2.597 177.828 174.990 0.402 0.000 1.275 433 C CA 1.331 60.565 59.018 0.360 0.000 1.727 433 C CB -1.615 26.308 27.740 0.305 0.000 2.010 433 C HN 0.655 nan 8.230 nan 0.000 0.486 434 N N -0.656 118.193 118.700 0.249 0.000 2.069 434 N HA -0.177 4.557 4.740 -0.010 0.000 0.191 434 N C 1.526 177.218 175.510 0.303 0.000 1.031 434 N CA 1.559 54.734 53.050 0.208 0.000 0.852 434 N CB -0.283 38.189 38.487 -0.025 0.000 1.018 434 N HN 0.564 nan 8.380 nan 0.000 0.423 435 Y N -0.237 120.267 120.300 0.338 0.000 2.274 435 Y HA -0.173 4.371 4.550 -0.010 0.000 0.290 435 Y C 2.054 178.319 175.900 0.609 0.000 1.145 435 Y CA 0.956 59.321 58.100 0.441 0.000 1.203 435 Y CB -0.240 38.415 38.460 0.324 0.000 0.984 435 Y HN 0.107 nan 8.280 nan 0.000 0.533 436 F N -1.281 119.004 119.950 0.558 0.000 2.186 436 F HA -0.206 4.316 4.527 -0.009 0.000 0.299 436 F C 1.995 178.012 175.800 0.362 0.000 1.090 436 F CA 1.194 59.319 58.000 0.209 0.000 1.307 436 F CB -0.626 38.410 39.000 0.058 0.000 1.019 436 F HN 0.174 nan 8.300 nan 0.000 0.489 437 W N 1.228 122.647 121.300 0.198 0.000 2.523 437 W HA 0.031 4.687 4.660 -0.008 0.000 0.278 437 W C 0.801 177.350 176.519 0.050 0.000 1.236 437 W CA 0.648 58.031 57.345 0.062 0.000 1.306 437 W CB -0.430 29.120 29.460 0.151 0.000 1.101 437 W HN -0.162 nan 8.180 nan 0.000 0.577 438 N N 1.059 119.874 118.700 0.192 0.000 2.416 438 N HA -0.045 4.689 4.740 -0.010 0.000 0.265 438 N C 1.144 176.596 175.510 -0.098 0.000 1.195 438 N CA 0.719 53.767 53.050 -0.002 0.000 0.943 438 N CB 1.226 39.797 38.487 0.139 0.000 1.115 438 N HN 0.125 nan 8.380 nan 0.000 0.481 439 V N 0.498 120.244 119.914 -0.280 0.000 2.913 439 V HA -0.069 4.045 4.120 -0.010 0.000 0.260 439 V C 1.153 177.251 176.094 0.006 0.000 1.098 439 V CA 1.288 63.475 62.300 -0.188 0.000 1.121 439 V CB -0.304 31.434 31.823 -0.142 0.000 0.714 439 V HN 0.452 nan 8.190 nan 0.000 0.487 440 D N 1.406 121.815 120.400 0.015 0.000 2.351 440 D HA -0.062 4.572 4.640 -0.010 0.000 0.216 440 D C 1.781 178.143 176.300 0.104 0.000 0.968 440 D CA 1.882 55.919 54.000 0.062 0.000 0.899 440 D CB 0.463 41.293 40.800 0.049 0.000 0.907 440 D HN 0.711 nan 8.370 nan 0.000 0.514 441 V N -1.888 118.115 119.914 0.148 0.000 3.253 441 V HA 0.293 4.407 4.120 -0.010 0.000 0.320 441 V C 1.811 177.959 176.094 0.089 0.000 1.442 441 V CA -0.378 62.063 62.300 0.236 0.000 1.097 441 V CB 0.595 32.727 31.823 0.515 0.000 1.008 441 V HN -0.186 nan 8.190 nan 0.000 0.463 442 R N 2.406 122.846 120.500 -0.101 0.000 2.091 442 R HA -0.089 4.245 4.340 -0.010 0.000 0.238 442 R C 1.671 177.516 176.300 -0.757 0.000 1.136 442 R CA 2.737 58.497 56.100 -0.567 0.000 0.959 442 R CB -0.978 28.932 30.300 -0.650 0.000 0.856 442 R HN 0.696 nan 8.270 nan 0.000 0.437 443 N N -0.171 118.331 118.700 -0.330 0.000 2.459 443 N HA -0.078 4.656 4.740 -0.010 0.000 0.181 443 N C 0.540 175.908 175.510 -0.236 0.000 1.046 443 N CA 0.694 53.590 53.050 -0.255 0.000 0.904 443 N CB 0.060 38.494 38.487 -0.088 0.000 0.964 443 N HN 0.254 nan 8.380 nan 0.000 0.444 444 D N -0.170 120.095 120.400 -0.224 0.000 2.219 444 D HA -0.127 4.507 4.640 -0.010 0.000 0.205 444 D C 1.400 177.537 176.300 -0.271 0.000 0.970 444 D CA 0.842 54.715 54.000 -0.211 0.000 0.851 444 D CB 0.032 40.690 40.800 -0.237 0.000 0.943 444 D HN 0.617 nan 8.370 nan 0.000 0.488 445 W N -0.003 121.113 121.300 -0.307 0.000 2.977 445 W HA 0.258 4.914 4.660 -0.007 0.000 0.236 445 W C 0.193 176.704 176.519 -0.013 0.000 1.053 445 W CA -0.435 56.808 57.345 -0.170 0.000 1.375 445 W CB -0.124 29.266 29.460 -0.117 0.000 0.814 445 W HN -0.241 nan 8.180 nan 0.000 0.713 446 E N 3.013 122.775 120.200 -0.730 0.000 2.316 446 E HA 0.167 4.511 4.350 -0.010 0.000 0.275 446 E C 0.796 177.224 176.600 -0.287 0.000 1.029 446 E CA 1.009 57.022 56.400 -0.645 0.000 0.871 446 E CB 1.454 30.448 29.700 -1.177 0.000 1.022 446 E HN 0.129 nan 8.360 nan 0.000 0.418 447 T N -0.664 113.809 114.554 -0.136 0.000 3.040 447 T HA 0.043 4.387 4.350 -0.010 0.000 0.266 447 T C 1.016 175.651 174.700 -0.109 0.000 1.005 447 T CA 0.312 62.356 62.100 -0.094 0.000 0.906 447 T CB -0.118 68.738 68.868 -0.020 0.000 1.082 447 T HN 0.428 nan 8.240 nan 0.000 0.531 448 T N -0.349 114.123 114.554 -0.136 0.000 3.085 448 T HA 0.498 4.842 4.350 -0.010 0.000 0.264 448 T C 0.299 174.933 174.700 -0.111 0.000 1.019 448 T CA -0.491 61.549 62.100 -0.101 0.000 0.910 448 T CB -0.355 68.464 68.868 -0.083 0.000 1.059 448 T HN 0.399 nan 8.240 nan 0.000 0.542 449 I N 1.489 121.915 120.570 -0.239 0.000 2.460 449 I HA 0.387 4.551 4.170 -0.010 0.000 0.298 449 I C 1.319 177.299 176.117 -0.228 0.000 0.989 449 I CA -0.697 60.374 61.300 -0.382 0.000 1.173 449 I CB 2.380 40.134 38.000 -0.410 0.000 1.338 449 I HN 0.152 nan 8.210 nan 0.000 0.456 450 E N 4.758 124.830 120.200 -0.214 0.000 2.057 450 E HA 0.065 4.409 4.350 -0.010 0.000 0.190 450 E C 0.006 176.545 176.600 -0.102 0.000 0.969 450 E CA 0.699 57.022 56.400 -0.128 0.000 0.812 450 E CB 0.556 30.196 29.700 -0.100 0.000 0.777 450 E HN 0.580 nan 8.360 nan 0.000 0.455 451 N N -0.791 117.847 118.700 -0.103 0.000 2.396 451 N HA 0.301 5.035 4.740 -0.010 0.000 0.275 451 N C -1.450 174.061 175.510 0.002 0.000 1.218 451 N CA -0.425 52.593 53.050 -0.055 0.000 0.812 451 N CB 2.081 40.557 38.487 -0.019 0.000 1.592 451 N HN 0.088 nan 8.380 nan 0.000 0.480 452 F N -0.726 119.153 119.950 -0.118 0.000 2.668 452 F HA 0.622 5.144 4.527 -0.008 0.000 0.309 452 F C -1.299 174.499 175.800 -0.002 0.000 1.117 452 F CA -0.777 57.142 58.000 -0.135 0.000 0.951 452 F CB 1.654 40.507 39.000 -0.245 0.000 1.323 452 F HN 0.465 nan 8.300 nan 0.000 0.451 453 H N -0.011 119.014 119.070 -0.075 0.000 3.042 453 H HA 0.597 5.148 4.556 -0.008 0.000 0.346 453 H C -2.086 173.225 175.328 -0.028 0.000 1.294 453 H CA -1.058 54.858 56.048 -0.219 0.000 1.141 453 H CB 1.215 30.854 29.762 -0.206 0.000 1.872 453 H HN 0.717 nan 8.280 nan 0.000 0.541 454 V N 2.863 122.769 119.914 -0.014 0.000 2.408 454 V HA 0.003 4.117 4.120 -0.010 0.000 0.267 454 V C 1.479 177.532 176.094 -0.068 0.000 1.047 454 V CA -0.236 62.005 62.300 -0.099 0.000 0.937 454 V CB 0.834 32.613 31.823 -0.073 0.000 0.999 454 V HN 0.661 nan 8.190 nan 0.000 0.472 455 V N 3.686 123.467 119.914 -0.222 0.000 2.453 455 V HA -0.004 4.110 4.120 -0.010 0.000 0.247 455 V C 0.824 176.778 176.094 -0.233 0.000 1.048 455 V CA 1.519 63.665 62.300 -0.255 0.000 1.049 455 V CB -0.310 31.226 31.823 -0.478 0.000 0.672 455 V HN 0.984 nan 8.190 nan 0.000 0.457 456 E N -1.510 118.581 120.200 -0.182 0.000 2.378 456 E HA 0.285 4.629 4.350 -0.010 0.000 0.283 456 E C -1.451 175.122 176.600 -0.044 0.000 0.979 456 E CA -0.456 55.903 56.400 -0.069 0.000 0.795 456 E CB 1.989 31.699 29.700 0.016 0.000 1.221 456 E HN 0.116 nan 8.360 nan 0.000 0.428 457 T N 4.539 119.096 114.554 0.003 0.000 2.756 457 T HA 0.305 4.649 4.350 -0.010 0.000 0.290 457 T C 0.977 175.702 174.700 0.041 0.000 0.985 457 T CA -0.340 61.774 62.100 0.023 0.000 0.955 457 T CB 0.633 69.527 68.868 0.042 0.000 0.930 457 T HN 0.432 nan 8.240 nan 0.000 0.451 458 L N 1.934 123.160 121.223 0.004 0.000 2.249 458 L HA 0.484 4.818 4.340 -0.010 0.000 0.207 458 L C 1.227 178.127 176.870 0.049 0.000 1.090 458 L CA 0.273 55.089 54.840 -0.040 0.000 0.802 458 L CB -0.089 41.754 42.059 -0.361 0.000 0.947 458 L HN 0.691 nan 8.230 nan 0.000 0.453 459 A N -1.454 121.415 122.820 0.083 0.000 2.467 459 A HA 0.265 4.579 4.320 -0.010 0.000 0.301 459 A C -0.626 177.053 177.584 0.158 0.000 1.126 459 A CA -0.502 51.630 52.037 0.158 0.000 0.632 459 A CB 0.185 19.337 19.000 0.255 0.000 1.331 459 A HN -0.062 nan 8.150 nan 0.000 0.482 460 D N 0.790 121.275 120.400 0.141 0.000 2.264 460 D HA -0.094 4.540 4.640 -0.010 0.000 0.208 460 D C 0.765 177.131 176.300 0.110 0.000 0.966 460 D CA 1.738 55.823 54.000 0.142 0.000 0.864 460 D CB 0.038 40.899 40.800 0.102 0.000 0.933 460 D HN 0.583 nan 8.370 nan 0.000 0.499 461 N N -0.068 118.654 118.700 0.038 0.000 2.235 461 N HA 0.235 4.969 4.740 -0.010 0.000 0.231 461 N C -0.679 174.835 175.510 0.007 0.000 1.177 461 N CA -0.352 52.567 53.050 -0.218 0.000 0.874 461 N CB 0.854 39.228 38.487 -0.188 0.000 1.097 461 N HN -0.099 nan 8.380 nan 0.000 0.518 462 A N 0.781 123.772 122.820 0.284 0.000 2.465 462 A HA 0.667 4.981 4.320 -0.010 0.000 0.292 462 A C -0.905 176.780 177.584 0.168 0.000 1.041 462 A CA -0.872 51.316 52.037 0.252 0.000 0.718 462 A CB 0.859 19.896 19.000 0.062 0.000 1.266 462 A HN 0.357 nan 8.150 nan 0.000 0.403 463 I N -0.856 119.784 120.570 0.116 0.000 2.994 463 I HA 0.752 4.916 4.170 -0.010 0.000 0.306 463 I C -1.228 174.773 176.117 -0.194 0.000 1.195 463 I CA -1.274 59.996 61.300 -0.050 0.000 1.001 463 I CB 2.209 40.143 38.000 -0.110 0.000 1.244 463 I HN 0.455 nan 8.210 nan 0.000 0.437 464 I N 3.924 124.351 120.570 -0.238 0.000 2.377 464 I HA 0.502 4.666 4.170 -0.010 0.000 0.293 464 I C -0.620 175.241 176.117 -0.426 0.000 0.987 464 I CA -0.539 60.555 61.300 -0.343 0.000 1.185 464 I CB 1.919 39.764 38.000 -0.257 0.000 1.341 464 I HN 0.397 nan 8.210 nan 0.000 0.455 465 I N 5.935 126.113 120.570 -0.653 0.000 2.509 465 I HA 0.314 4.478 4.170 -0.010 0.000 0.293 465 I C -1.169 174.613 176.117 -0.559 0.000 1.020 465 I CA -0.875 60.020 61.300 -0.676 0.000 1.088 465 I CB 2.079 39.498 38.000 -0.969 0.000 1.267 465 I HN 0.441 nan 8.210 nan 0.000 0.430 466 Y N 6.483 126.466 120.300 -0.528 0.000 2.352 466 Y HA 0.537 5.080 4.550 -0.012 0.000 0.339 466 Y C -0.710 175.064 175.900 -0.210 0.000 0.992 466 Y CA -0.319 57.559 58.100 -0.372 0.000 1.100 466 Y CB 1.178 39.358 38.460 -0.466 0.000 1.192 466 Y HN 0.596 nan 8.280 nan 0.000 0.458 467 Q N 3.196 122.541 119.800 -0.759 0.000 2.418 467 Q HA 0.598 4.932 4.340 -0.010 0.000 0.282 467 Q C -1.737 173.878 176.000 -0.641 0.000 1.044 467 Q CA -1.058 54.428 55.803 -0.528 0.000 0.813 467 Q CB 2.296 30.873 28.738 -0.268 0.000 1.428 467 Q HN 0.677 nan 8.270 nan 0.000 0.402 468 T N -1.219 113.074 114.554 -0.436 0.000 2.856 468 T HA 0.510 4.854 4.350 -0.010 0.000 0.283 468 T C -0.505 174.000 174.700 -0.325 0.000 1.008 468 T CA -0.636 61.295 62.100 -0.282 0.000 0.997 468 T CB 1.313 70.106 68.868 -0.125 0.000 0.992 468 T HN 0.574 nan 8.240 nan 0.000 0.454 469 H N 1.132 120.089 119.070 -0.187 0.000 2.502 469 H HA 0.387 4.937 4.556 -0.009 0.000 0.338 469 H C 0.253 175.470 175.328 -0.185 0.000 1.155 469 H CA -0.806 55.114 56.048 -0.214 0.000 1.237 469 H CB 1.522 31.105 29.762 -0.297 0.000 1.534 469 H HN 0.573 nan 8.280 nan 0.000 0.523 470 K N 1.480 121.832 120.400 -0.080 0.000 2.469 470 K HA 0.009 4.323 4.320 -0.010 0.000 0.274 470 K C 0.473 177.004 176.600 -0.115 0.000 0.983 470 K CA 0.082 56.315 56.287 -0.089 0.000 0.974 470 K CB 0.757 33.201 32.500 -0.093 0.000 0.913 470 K HN 0.366 nan 8.250 nan 0.000 0.493 471 R N 2.356 122.809 120.500 -0.079 0.000 4.045 471 R HA -0.038 4.296 4.340 -0.010 0.000 0.174 471 R C 1.255 177.505 176.300 -0.084 0.000 1.805 471 R CA -0.079 55.981 56.100 -0.066 0.000 1.368 471 R CB -0.724 29.570 30.300 -0.009 0.000 1.362 471 R HN 0.484 nan 8.270 nan 0.000 0.777 472 V N -2.168 117.621 119.914 -0.208 0.000 3.141 472 V HA 0.011 4.125 4.120 -0.010 0.000 0.265 472 V C 0.554 176.617 176.094 -0.051 0.000 1.126 472 V CA 0.420 62.601 62.300 -0.198 0.000 1.141 472 V CB -0.327 31.288 31.823 -0.346 0.000 0.743 472 V HN 0.336 nan 8.190 nan 0.000 0.492 473 W N 0.932 122.210 121.300 -0.037 0.000 2.578 473 W HA 0.550 5.204 4.660 -0.009 0.000 0.346 473 W C -2.337 174.165 176.519 -0.029 0.000 1.075 473 W CA -2.779 54.539 57.345 -0.044 0.000 1.233 473 W CB 0.464 29.889 29.460 -0.060 0.000 1.358 473 W HN 0.021 nan 8.180 nan 0.000 0.574 474 P HA 0.338 nan 4.420 nan 0.000 0.237 474 P C -0.556 176.813 177.300 0.114 0.000 1.788 474 P CA 0.508 63.676 63.100 0.114 0.000 1.061 474 P CB 0.053 31.792 31.700 0.065 0.000 1.967 475 A N 0.670 123.579 122.820 0.149 0.000 2.467 475 A HA 0.573 4.887 4.320 -0.010 0.000 0.301 475 A C -0.396 177.275 177.584 0.145 0.000 1.126 475 A CA -0.549 51.577 52.037 0.148 0.000 0.632 475 A CB 0.259 19.352 19.000 0.156 0.000 1.331 475 A HN 0.132 nan 8.150 nan 0.000 0.482 476 S N 0.406 116.188 115.700 0.136 0.000 2.576 476 S HA 0.282 4.746 4.470 -0.010 0.000 0.272 476 S C 0.351 175.024 174.600 0.122 0.000 1.352 476 S CA -0.084 58.185 58.200 0.114 0.000 1.021 476 S CB 0.325 63.589 63.200 0.107 0.000 0.887 476 S HN 0.729 nan 8.310 nan 0.000 0.542 477 Q N 0.606 120.456 119.800 0.083 0.000 2.364 477 Q HA 0.171 4.505 4.340 -0.010 0.000 0.267 477 Q C -0.665 175.378 176.000 0.071 0.000 0.999 477 Q CA -0.030 55.807 55.803 0.056 0.000 0.886 477 Q CB 0.424 29.184 28.738 0.036 0.000 1.243 477 Q HN 0.339 nan 8.270 nan 0.000 0.415 478 R N 2.085 122.609 120.500 0.039 0.000 2.474 478 R HA 0.319 4.653 4.340 -0.010 0.000 0.295 478 R C -1.108 175.213 176.300 0.035 0.000 0.980 478 R CA -0.419 55.712 56.100 0.051 0.000 0.934 478 R CB 1.120 31.429 30.300 0.015 0.000 1.101 478 R HN 0.728 nan 8.270 nan 0.000 0.469 479 D N 0.002 120.429 120.400 0.045 0.000 2.414 479 D HA 0.610 5.244 4.640 -0.010 0.000 0.241 479 D C -1.041 175.260 176.300 0.001 0.000 1.008 479 D CA -0.860 53.120 54.000 -0.034 0.000 1.001 479 D CB 1.450 42.196 40.800 -0.090 0.000 1.277 479 D HN 0.203 nan 8.370 nan 0.000 0.538 480 V N -0.341 119.524 119.914 -0.082 0.000 3.120 480 V HA 0.628 4.742 4.120 -0.010 0.000 0.303 480 V C -2.135 173.992 176.094 0.055 0.000 1.238 480 V CA -0.851 61.481 62.300 0.053 0.000 1.008 480 V CB 2.065 33.947 31.823 0.099 0.000 1.064 480 V HN 0.630 nan 8.190 nan 0.000 0.434 481 L N 7.343 128.664 121.223 0.162 0.000 2.457 481 L HA 0.756 5.090 4.340 -0.010 0.000 0.266 481 L C -1.391 175.542 176.870 0.105 0.000 0.979 481 L CA -0.207 54.704 54.840 0.119 0.000 0.857 481 L CB 1.419 43.586 42.059 0.180 0.000 1.213 481 L HN 0.736 nan 8.230 nan 0.000 0.418 482 Y N 2.998 123.228 120.300 -0.116 0.000 2.524 482 Y HA 0.681 5.225 4.550 -0.010 0.000 0.347 482 Y C -1.417 174.295 175.900 -0.314 0.000 1.005 482 Y CA -1.566 56.416 58.100 -0.197 0.000 1.025 482 Y CB 1.324 39.691 38.460 -0.155 0.000 1.275 482 Y HN 0.549 nan 8.280 nan 0.000 0.460 483 L N 3.150 124.118 121.223 -0.424 0.000 2.305 483 L HA 0.551 4.885 4.340 -0.010 0.000 0.281 483 L C -0.229 176.428 176.870 -0.354 0.000 1.085 483 L CA -0.167 54.331 54.840 -0.570 0.000 0.813 483 L CB 1.130 42.618 42.059 -0.951 0.000 1.157 483 L HN 0.839 nan 8.230 nan 0.000 0.436 484 S N 4.427 120.044 115.700 -0.137 0.000 2.552 484 S HA 0.597 5.061 4.470 -0.010 0.000 0.314 484 S C -1.162 173.665 174.600 0.380 0.000 1.099 484 S CA -0.555 57.732 58.200 0.144 0.000 1.070 484 S CB 1.465 64.731 63.200 0.111 0.000 0.998 484 S HN 0.536 nan 8.310 nan 0.000 0.474 485 V N 6.941 127.077 119.914 0.370 0.000 2.709 485 V HA 0.682 4.796 4.120 -0.010 0.000 0.308 485 V C -0.899 175.268 176.094 0.121 0.000 1.062 485 V CA -0.903 61.559 62.300 0.270 0.000 0.901 485 V CB 1.783 33.742 31.823 0.227 0.000 1.003 485 V HN 0.920 nan 8.190 nan 0.000 0.425 486 I N 7.116 127.540 120.570 -0.244 0.000 2.378 486 I HA 0.670 4.834 4.170 -0.010 0.000 0.291 486 I C -0.462 175.619 176.117 -0.061 0.000 0.992 486 I CA -0.493 60.694 61.300 -0.188 0.000 1.154 486 I CB 0.702 38.421 38.000 -0.468 0.000 1.315 486 I HN 0.669 nan 8.210 nan 0.000 0.448 487 R N 5.916 126.431 120.500 0.025 0.000 2.795 487 R HA 0.431 4.765 4.340 -0.010 0.000 0.275 487 R C -1.367 174.721 176.300 -0.353 0.000 0.981 487 R CA -1.071 54.965 56.100 -0.106 0.000 0.917 487 R CB 2.651 32.920 30.300 -0.052 0.000 1.202 487 R HN 0.541 nan 8.270 nan 0.000 0.469 488 K N 2.723 122.699 120.400 -0.707 0.000 2.206 488 K HA 0.365 4.679 4.320 -0.010 0.000 0.264 488 K C -0.583 175.679 176.600 -0.564 0.000 0.967 488 K CA -0.589 55.016 56.287 -1.137 0.000 0.844 488 K CB 0.861 32.356 32.500 -1.674 0.000 1.099 488 K HN 0.340 nan 8.250 nan 0.000 0.441 489 I N 6.805 127.109 120.570 -0.442 0.000 2.330 489 I HA 0.283 4.447 4.170 -0.010 0.000 0.289 489 I C -2.074 173.912 176.117 -0.218 0.000 1.001 489 I CA -3.040 58.115 61.300 -0.242 0.000 1.193 489 I CB 0.651 38.563 38.000 -0.146 0.000 1.345 489 I HN 0.554 nan 8.210 nan 0.000 0.461 490 P HA 0.159 nan 4.420 nan 0.000 0.269 490 P C -0.398 176.850 177.300 -0.087 0.000 1.215 490 P CA -0.311 62.712 63.100 -0.128 0.000 0.780 490 P CB 0.977 32.617 31.700 -0.099 0.000 0.898 491 A N 2.344 125.127 122.820 -0.063 0.000 2.316 491 A HA 0.288 4.602 4.320 -0.010 0.000 0.284 491 A C 1.500 179.061 177.584 -0.039 0.000 1.115 491 A CA -0.574 51.438 52.037 -0.043 0.000 0.812 491 A CB -0.217 18.767 19.000 -0.027 0.000 1.064 491 A HN 0.588 nan 8.150 nan 0.000 0.489 492 L N 0.735 121.938 121.223 -0.034 0.000 2.156 492 L HA 0.035 4.369 4.340 -0.010 0.000 0.208 492 L C 1.356 178.210 176.870 -0.026 0.000 1.095 492 L CA 1.531 56.352 54.840 -0.031 0.000 0.770 492 L CB -0.438 41.603 42.059 -0.029 0.000 0.914 492 L HN 0.940 nan 8.230 nan 0.000 0.439 493 T N -5.675 108.864 114.554 -0.024 0.000 2.883 493 T HA 0.244 4.588 4.350 -0.010 0.000 0.296 493 T C 0.379 175.065 174.700 -0.023 0.000 1.117 493 T CA -0.789 61.297 62.100 -0.022 0.000 1.006 493 T CB 1.778 70.634 68.868 -0.020 0.000 1.191 493 T HN -0.005 nan 8.240 nan 0.000 0.508 494 E N 0.121 120.307 120.200 -0.024 0.000 2.478 494 E HA -0.020 4.324 4.350 -0.010 0.000 0.198 494 E C 1.318 177.902 176.600 -0.026 0.000 1.046 494 E CA 0.436 56.819 56.400 -0.029 0.000 0.870 494 E CB -0.223 29.457 29.700 -0.033 0.000 0.818 494 E HN 0.633 nan 8.360 nan 0.000 0.527 495 N N 0.585 119.273 118.700 -0.020 0.000 2.457 495 N HA -0.048 4.686 4.740 -0.010 0.000 0.180 495 N C -0.083 175.421 175.510 -0.010 0.000 1.050 495 N CA 0.269 53.310 53.050 -0.015 0.000 0.906 495 N CB 0.364 38.843 38.487 -0.013 0.000 0.968 495 N HN 0.054 nan 8.380 nan 0.000 0.445 496 D N 0.581 120.975 120.400 -0.010 0.000 2.272 496 D HA 0.276 4.910 4.640 -0.010 0.000 0.247 496 D C -2.407 173.896 176.300 0.006 0.000 0.990 496 D CA -1.533 52.465 54.000 -0.003 0.000 0.931 496 D CB 1.225 42.020 40.800 -0.009 0.000 1.195 496 D HN -0.068 nan 8.370 nan 0.000 0.477 497 P HA 0.155 nan 4.420 nan 0.000 0.275 497 P C -0.248 177.075 177.300 0.038 0.000 1.227 497 P CA -0.223 62.906 63.100 0.049 0.000 0.781 497 P CB 1.000 32.742 31.700 0.070 0.000 0.906 498 E N 0.569 120.803 120.200 0.056 0.000 2.408 498 E HA 0.206 4.550 4.350 -0.010 0.000 0.259 498 E C -0.191 176.428 176.600 0.032 0.000 1.110 498 E CA 0.156 56.562 56.400 0.009 0.000 0.929 498 E CB 0.357 30.064 29.700 0.012 0.000 0.971 498 E HN 0.380 nan 8.360 nan 0.000 0.438 499 T N 1.723 116.232 114.554 -0.074 0.000 2.807 499 T HA 0.311 4.655 4.350 -0.010 0.000 0.279 499 T C -1.137 173.481 174.700 -0.136 0.000 0.993 499 T CA -0.606 61.482 62.100 -0.020 0.000 0.970 499 T CB 0.418 69.273 68.868 -0.022 0.000 0.950 499 T HN 0.307 nan 8.240 nan 0.000 0.441 500 W N 2.826 124.136 121.300 0.015 0.000 2.573 500 W HA 0.772 5.426 4.660 -0.010 0.000 0.326 500 W C -0.310 176.230 176.519 0.036 0.000 1.049 500 W CA -0.758 56.591 57.345 0.006 0.000 1.220 500 W CB 1.139 30.608 29.460 0.014 0.000 1.373 500 W HN 0.483 nan 8.180 nan 0.000 0.507 501 I N 2.979 123.697 120.570 0.246 0.000 2.656 501 I HA 0.573 4.737 4.170 -0.010 0.000 0.292 501 I C -1.539 174.718 176.117 0.233 0.000 1.144 501 I CA -0.979 60.433 61.300 0.187 0.000 1.038 501 I CB 1.537 39.596 38.000 0.099 0.000 1.244 501 I HN 0.058 nan 8.210 nan 0.000 0.420 502 V N 6.497 126.577 119.914 0.276 0.000 2.417 502 V HA 0.396 4.510 4.120 -0.010 0.000 0.291 502 V C -0.543 175.729 176.094 0.296 0.000 1.024 502 V CA -0.485 62.033 62.300 0.363 0.000 0.861 502 V CB 1.304 33.505 31.823 0.630 0.000 0.985 502 V HN 0.779 nan 8.190 nan 0.000 0.436 503 C N 4.527 124.000 119.300 0.290 0.000 2.303 503 C HA 0.474 4.928 4.460 -0.010 0.000 0.326 503 C C 0.431 175.609 174.990 0.313 0.000 1.285 503 C CA -0.883 58.309 59.018 0.290 0.000 1.675 503 C CB -0.095 27.895 27.740 0.417 0.000 2.289 503 C HN 0.906 nan 8.230 nan 0.000 0.512 504 N N 2.554 121.404 118.700 0.250 0.000 2.446 504 N HA 0.702 5.436 4.740 -0.010 0.000 0.265 504 N C -1.095 174.526 175.510 0.186 0.000 0.975 504 N CA -0.355 52.779 53.050 0.140 0.000 0.928 504 N CB 1.037 39.481 38.487 -0.072 0.000 1.160 504 N HN 0.685 nan 8.380 nan 0.000 0.495 505 F N -0.874 119.168 119.950 0.154 0.000 2.581 505 F HA 0.532 5.054 4.527 -0.009 0.000 0.311 505 F C -0.266 175.606 175.800 0.121 0.000 1.113 505 F CA -1.204 56.866 58.000 0.116 0.000 0.935 505 F CB 0.803 39.873 39.000 0.117 0.000 1.232 505 F HN 0.094 nan 8.300 nan 0.000 0.445 506 S N 2.245 118.110 115.700 0.276 0.000 2.546 506 S HA 0.459 4.923 4.470 -0.010 0.000 0.290 506 S C 0.143 174.858 174.600 0.192 0.000 1.290 506 S CA -0.171 58.145 58.200 0.194 0.000 1.069 506 S CB 0.524 63.830 63.200 0.177 0.000 0.846 506 S HN 0.862 nan 8.310 nan 0.000 0.495 507 V N 0.650 120.606 119.914 0.069 0.000 3.164 507 V HA 0.680 4.794 4.120 -0.010 0.000 0.313 507 V C -0.570 175.596 176.094 0.121 0.000 1.188 507 V CA -1.115 61.227 62.300 0.069 0.000 1.058 507 V CB 1.714 33.410 31.823 -0.211 0.000 1.110 507 V HN 0.602 nan 8.190 nan 0.000 0.453 508 D N 0.363 120.873 120.400 0.184 0.000 2.228 508 D HA 0.524 5.158 4.640 -0.010 0.000 0.247 508 D C -1.341 175.100 176.300 0.235 0.000 0.995 508 D CA 0.014 54.126 54.000 0.186 0.000 0.903 508 D CB 1.413 42.312 40.800 0.165 0.000 1.205 508 D HN 0.811 nan 8.370 nan 0.000 0.459 509 H N 1.336 120.463 119.070 0.095 0.000 3.029 509 H HA 0.073 4.623 4.556 -0.010 0.000 0.358 509 H C -0.160 175.198 175.328 0.051 0.000 1.129 509 H CA -0.407 55.690 56.048 0.083 0.000 1.230 509 H CB 1.793 31.584 29.762 0.048 0.000 1.827 509 H HN 0.287 nan 8.280 nan 0.000 0.530 510 D N 1.963 122.351 120.400 -0.020 0.000 2.182 510 D HA -0.106 4.528 4.640 -0.010 0.000 0.201 510 D C 1.321 177.712 176.300 0.151 0.000 0.986 510 D CA 1.260 55.288 54.000 0.047 0.000 0.847 510 D CB 0.258 41.040 40.800 -0.030 0.000 0.942 510 D HN 0.330 nan 8.370 nan 0.000 0.467 511 S N -0.497 115.434 115.700 0.385 0.000 2.603 511 S HA 0.203 4.667 4.470 -0.010 0.000 0.220 511 S C 1.005 175.634 174.600 0.048 0.000 0.967 511 S CA 0.234 58.553 58.200 0.197 0.000 0.920 511 S CB 0.475 63.784 63.200 0.182 0.000 0.773 511 S HN 0.294 nan 8.310 nan 0.000 0.529 512 A N 2.600 125.456 122.820 0.060 0.000 3.216 512 A HA 0.553 4.867 4.320 -0.010 0.000 0.321 512 A C -2.828 174.754 177.584 -0.004 0.000 1.042 512 A CA -1.315 50.673 52.037 -0.081 0.000 0.838 512 A CB 0.403 19.317 19.000 -0.144 0.000 1.136 512 A HN 0.128 nan 8.150 nan 0.000 0.483 513 P HA 0.416 nan 4.420 nan 0.000 0.276 513 P C 0.176 177.500 177.300 0.041 0.000 1.261 513 P CA -0.514 62.606 63.100 0.033 0.000 0.800 513 P CB 0.641 32.355 31.700 0.024 0.000 1.066 514 L N 1.007 122.268 121.223 0.062 0.000 2.516 514 L HA 0.016 4.350 4.340 -0.010 0.000 0.288 514 L C 1.256 178.164 176.870 0.062 0.000 1.246 514 L CA 0.716 55.602 54.840 0.076 0.000 0.844 514 L CB -0.337 41.765 42.059 0.072 0.000 1.106 514 L HN 0.459 nan 8.230 nan 0.000 0.509 515 N N 1.015 119.764 118.700 0.081 0.000 2.384 515 N HA 0.163 4.897 4.740 -0.010 0.000 0.301 515 N C 0.312 175.861 175.510 0.065 0.000 1.133 515 N CA -0.546 52.548 53.050 0.074 0.000 0.853 515 N CB 1.546 40.103 38.487 0.117 0.000 1.241 515 N HN 0.490 nan 8.380 nan 0.000 0.502 516 N N 1.163 119.894 118.700 0.051 0.000 2.171 516 N HA 0.028 4.762 4.740 -0.010 0.000 0.184 516 N C 1.292 176.834 175.510 0.054 0.000 1.021 516 N CA 1.111 54.189 53.050 0.046 0.000 0.854 516 N CB 0.099 38.607 38.487 0.034 0.000 0.994 516 N HN 0.492 nan 8.380 nan 0.000 0.426 517 R N -0.690 119.845 120.500 0.059 0.000 2.127 517 R HA 0.157 4.491 4.340 -0.010 0.000 0.217 517 R C 0.220 176.564 176.300 0.072 0.000 1.074 517 R CA 0.363 56.499 56.100 0.060 0.000 0.991 517 R CB 0.081 30.414 30.300 0.056 0.000 0.895 517 R HN 0.191 nan 8.270 nan 0.000 0.450 518 C N 0.684 120.038 119.300 0.089 0.000 2.529 518 C HA 0.498 4.952 4.460 -0.010 0.000 0.329 518 C C 0.335 175.387 174.990 0.104 0.000 1.194 518 C CA -0.988 58.089 59.018 0.098 0.000 1.779 518 C CB 2.176 29.983 27.740 0.113 0.000 2.322 518 C HN -0.010 nan 8.230 nan 0.000 0.500 519 V N 2.721 122.700 119.914 0.109 0.000 2.498 519 V HA 0.331 4.445 4.120 -0.010 0.000 0.279 519 V C 0.356 176.523 176.094 0.121 0.000 1.048 519 V CA -0.188 62.181 62.300 0.115 0.000 0.967 519 V CB 0.934 32.834 31.823 0.129 0.000 0.988 519 V HN 0.767 nan 8.190 nan 0.000 0.473 520 R N 4.629 125.200 120.500 0.119 0.000 2.248 520 R HA 0.510 4.844 4.340 -0.010 0.000 0.337 520 R C 0.125 176.496 176.300 0.117 0.000 1.085 520 R CA 0.168 56.342 56.100 0.123 0.000 0.934 520 R CB 0.005 30.381 30.300 0.126 0.000 1.034 520 R HN 0.860 nan 8.270 nan 0.000 0.465 521 A N 4.315 127.203 122.820 0.114 0.000 2.313 521 A HA 0.459 4.773 4.320 -0.010 0.000 0.261 521 A C -0.483 177.162 177.584 0.102 0.000 1.090 521 A CA -0.292 51.815 52.037 0.117 0.000 0.807 521 A CB 0.452 19.516 19.000 0.108 0.000 1.055 521 A HN 0.636 nan 8.150 nan 0.000 0.492 522 K N 0.516 120.975 120.400 0.099 0.000 2.371 522 K HA 0.638 4.952 4.320 -0.010 0.000 0.251 522 K C -0.855 175.798 176.600 0.088 0.000 0.934 522 K CA -0.199 56.147 56.287 0.099 0.000 0.798 522 K CB 1.901 34.460 32.500 0.098 0.000 1.204 522 K HN 0.769 nan 8.250 nan 0.000 0.427 523 I N -1.240 119.384 120.570 0.090 0.000 3.074 523 I HA 0.583 4.747 4.170 -0.010 0.000 0.310 523 I C -1.026 175.165 176.117 0.124 0.000 1.153 523 I CA -0.887 60.456 61.300 0.073 0.000 0.993 523 I CB 2.548 40.545 38.000 -0.006 0.000 1.237 523 I HN 0.346 nan 8.210 nan 0.000 0.443 524 N N 3.223 121.995 118.700 0.120 0.000 2.594 524 N HA 0.538 5.272 4.740 -0.010 0.000 0.280 524 N C -2.077 173.521 175.510 0.146 0.000 1.156 524 N CA -0.254 52.910 53.050 0.191 0.000 0.831 524 N CB 1.768 40.353 38.487 0.164 0.000 1.379 524 N HN 0.608 nan 8.380 nan 0.000 0.536 525 V N 1.064 121.036 119.914 0.098 0.000 2.823 525 V HA 0.997 5.111 4.120 -0.010 0.000 0.312 525 V C -0.389 175.612 176.094 -0.154 0.000 1.072 525 V CA -0.869 61.386 62.300 -0.076 0.000 0.937 525 V CB 1.649 33.432 31.823 -0.066 0.000 1.013 525 V HN 0.776 nan 8.190 nan 0.000 0.430 526 A N 4.393 126.984 122.820 -0.382 0.000 2.459 526 A HA 0.804 5.118 4.320 -0.010 0.000 0.296 526 A C -0.975 176.445 177.584 -0.273 0.000 1.039 526 A CA -0.465 51.336 52.037 -0.394 0.000 0.698 526 A CB 1.721 20.145 19.000 -0.961 0.000 1.261 526 A HN 0.857 nan 8.150 nan 0.000 0.405 527 M N 3.823 123.374 119.600 -0.082 0.000 2.101 527 M HA 0.575 5.049 4.480 -0.010 0.000 0.340 527 M C -1.704 174.617 176.300 0.035 0.000 1.057 527 M CA -0.429 54.842 55.300 -0.048 0.000 0.984 527 M CB 0.199 32.630 32.600 -0.282 0.000 1.560 527 M HN 0.619 nan 8.290 nan 0.000 0.435 528 I N 4.525 125.120 120.570 0.041 0.000 2.406 528 I HA 0.423 4.587 4.170 -0.010 0.000 0.290 528 I C -1.032 175.142 176.117 0.095 0.000 0.999 528 I CA -0.596 60.747 61.300 0.071 0.000 1.124 528 I CB 1.633 39.657 38.000 0.040 0.000 1.289 528 I HN 0.674 nan 8.210 nan 0.000 0.441 529 C N 4.676 124.061 119.300 0.142 0.000 2.626 529 C HA 0.582 5.036 4.460 -0.010 0.000 0.310 529 C C -0.413 174.677 174.990 0.167 0.000 1.191 529 C CA -0.654 58.449 59.018 0.142 0.000 1.517 529 C CB 1.856 29.694 27.740 0.163 0.000 2.102 529 C HN 0.682 nan 8.230 nan 0.000 0.479 530 Q N 0.734 120.610 119.800 0.126 0.000 2.331 530 Q HA 0.495 4.829 4.340 -0.010 0.000 0.272 530 Q C -1.005 175.068 176.000 0.121 0.000 1.062 530 Q CA -0.237 55.647 55.803 0.135 0.000 0.806 530 Q CB 2.451 31.243 28.738 0.090 0.000 1.312 530 Q HN 0.722 nan 8.270 nan 0.000 0.431 531 T N 2.840 117.491 114.554 0.161 0.000 2.771 531 T HA 0.449 4.793 4.350 -0.010 0.000 0.291 531 T C -0.224 174.562 174.700 0.142 0.000 0.954 531 T CA -0.399 61.792 62.100 0.151 0.000 1.045 531 T CB 0.287 69.300 68.868 0.243 0.000 0.917 531 T HN 0.280 nan 8.240 nan 0.000 0.484 532 L N 3.762 125.046 121.223 0.100 0.000 2.322 532 L HA 0.774 5.108 4.340 -0.010 0.000 0.279 532 L C 0.023 176.957 176.870 0.106 0.000 1.036 532 L CA -1.112 53.779 54.840 0.085 0.000 0.807 532 L CB 1.495 43.584 42.059 0.050 0.000 1.226 532 L HN 0.435 nan 8.230 nan 0.000 0.433 533 V N -0.744 119.231 119.914 0.102 0.000 2.962 533 V HA 0.658 4.772 4.120 -0.010 0.000 0.313 533 V C -0.391 175.740 176.094 0.062 0.000 1.099 533 V CA -0.513 61.855 62.300 0.113 0.000 0.971 533 V CB 1.904 33.833 31.823 0.178 0.000 1.028 533 V HN 0.700 nan 8.190 nan 0.000 0.430 534 S N 3.762 119.496 115.700 0.056 0.000 2.279 534 S HA 0.595 5.059 4.470 -0.010 0.000 0.176 534 S C -2.659 171.961 174.600 0.033 0.000 1.554 534 S CA -0.867 57.353 58.200 0.033 0.000 1.242 534 S CB 0.668 63.882 63.200 0.024 0.000 1.163 534 S HN 0.823 nan 8.310 nan 0.000 0.449 535 P HA 0.267 nan 4.420 nan 0.000 0.269 535 P C -2.411 174.900 177.300 0.019 0.000 1.209 535 P CA -0.921 62.196 63.100 0.029 0.000 0.776 535 P CB -0.023 31.689 31.700 0.020 0.000 0.876 536 P HA 0.148 nan 4.420 nan 0.000 0.274 536 P C 0.571 177.876 177.300 0.008 0.000 1.256 536 P CA -0.133 62.974 63.100 0.011 0.000 0.795 536 P CB 0.910 32.616 31.700 0.010 0.000 1.038 537 E N -0.452 119.751 120.200 0.005 0.000 2.204 537 E HA -0.041 4.303 4.350 -0.010 0.000 0.194 537 E C 1.223 177.825 176.600 0.003 0.000 0.989 537 E CA 1.392 57.794 56.400 0.004 0.000 0.824 537 E CB -0.107 29.595 29.700 0.002 0.000 0.756 537 E HN 0.723 nan 8.360 nan 0.000 0.477 538 G N -0.672 108.130 108.800 0.003 0.000 3.226 538 G HA2 -0.006 3.948 3.960 -0.010 0.000 0.175 538 G HA3 -0.006 3.948 3.960 -0.010 0.000 0.175 538 G C 0.515 175.417 174.900 0.003 0.000 1.509 538 G CA -0.081 45.021 45.100 0.003 0.000 1.046 538 G HN 0.056 nan 8.290 nan 0.000 0.768 539 N N 0.623 119.324 118.700 0.003 0.000 2.457 539 N HA 0.064 4.798 4.740 -0.010 0.000 0.180 539 N C 0.071 175.583 175.510 0.004 0.000 1.050 539 N CA 0.194 53.246 53.050 0.003 0.000 0.906 539 N CB 0.164 38.653 38.487 0.002 0.000 0.968 539 N HN 0.331 nan 8.380 nan 0.000 0.445 540 Q N 1.117 120.920 119.800 0.005 0.000 2.293 540 Q HA 0.208 4.542 4.340 -0.010 0.000 0.251 540 Q C -0.615 175.391 176.000 0.011 0.000 0.930 540 Q CA 0.157 55.964 55.803 0.006 0.000 0.893 540 Q CB 1.002 29.743 28.738 0.005 0.000 1.215 540 Q HN 0.101 nan 8.270 nan 0.000 0.425 541 E N 1.167 121.375 120.200 0.012 0.000 2.373 541 E HA 0.166 4.510 4.350 -0.010 0.000 0.263 541 E C -0.460 176.155 176.600 0.025 0.000 1.073 541 E CA -0.400 56.012 56.400 0.020 0.000 0.894 541 E CB 0.696 30.408 29.700 0.021 0.000 1.008 541 E HN 0.444 nan 8.360 nan 0.000 0.420 542 I N 2.738 123.333 120.570 0.041 0.000 2.906 542 I HA -0.159 4.005 4.170 -0.010 0.000 0.301 542 I C 0.744 176.884 176.117 0.038 0.000 1.221 542 I CA 0.687 62.020 61.300 0.055 0.000 1.435 542 I CB -0.171 37.894 38.000 0.108 0.000 1.345 542 I HN 0.448 nan 8.210 nan 0.000 0.558 543 S N 5.879 121.590 115.700 0.018 0.000 2.823 543 S HA 0.513 4.977 4.470 -0.010 0.000 0.316 543 S C 0.710 175.295 174.600 -0.024 0.000 1.116 543 S CA -0.971 57.224 58.200 -0.007 0.000 0.911 543 S CB 1.481 64.673 63.200 -0.014 0.000 1.276 543 S HN 0.579 nan 8.310 nan 0.000 0.565 544 R N 0.199 120.668 120.500 -0.050 0.000 2.307 544 R HA 0.110 4.444 4.340 -0.010 0.000 0.199 544 R C 0.457 176.722 176.300 -0.058 0.000 1.000 544 R CA 0.691 56.747 56.100 -0.074 0.000 1.023 544 R CB -0.287 29.953 30.300 -0.099 0.000 0.908 544 R HN 0.619 nan 8.270 nan 0.000 0.473 545 D N 0.384 120.761 120.400 -0.039 0.000 2.363 545 D HA -0.043 4.591 4.640 -0.010 0.000 0.220 545 D C 0.273 176.563 176.300 -0.018 0.000 0.994 545 D CA 0.852 54.833 54.000 -0.031 0.000 0.890 545 D CB 0.151 40.935 40.800 -0.025 0.000 0.906 545 D HN 0.350 nan 8.370 nan 0.000 0.530 546 N N 0.297 118.993 118.700 -0.007 0.000 2.235 546 N HA 0.160 4.894 4.740 -0.010 0.000 0.209 546 N C 0.212 175.738 175.510 0.028 0.000 1.122 546 N CA -0.018 53.041 53.050 0.015 0.000 0.845 546 N CB 0.748 39.254 38.487 0.033 0.000 1.004 546 N HN 0.269 nan 8.380 nan 0.000 0.499 547 I N -2.822 117.748 120.570 0.001 0.000 2.828 547 I HA 0.685 4.849 4.170 -0.010 0.000 0.302 547 I C -1.510 174.592 176.117 -0.025 0.000 1.101 547 I CA -1.438 59.865 61.300 0.006 0.000 1.031 547 I CB 2.094 40.074 38.000 -0.033 0.000 1.231 547 I HN -0.246 nan 8.210 nan 0.000 0.427 548 L N 5.121 126.338 121.223 -0.011 0.000 2.482 548 L HA 0.601 4.935 4.340 -0.010 0.000 0.263 548 L C -1.485 175.372 176.870 -0.023 0.000 0.957 548 L CA -0.149 54.672 54.840 -0.032 0.000 0.836 548 L CB 1.833 43.881 42.059 -0.018 0.000 1.324 548 L HN 0.987 nan 8.230 nan 0.000 0.406 549 C N 5.023 124.289 119.300 -0.055 0.000 2.273 549 C HA 0.603 5.057 4.460 -0.010 0.000 0.328 549 C C -0.378 174.595 174.990 -0.028 0.000 1.275 549 C CA -0.778 58.219 59.018 -0.035 0.000 1.704 549 C CB 0.019 27.718 27.740 -0.068 0.000 2.326 549 C HN 0.713 nan 8.230 nan 0.000 0.517 550 K N 6.934 127.342 120.400 0.013 0.000 2.276 550 K HA 0.472 4.786 4.320 -0.010 0.000 0.285 550 K C -0.468 176.155 176.600 0.039 0.000 1.062 550 K CA 0.155 56.457 56.287 0.025 0.000 0.918 550 K CB 0.962 33.482 32.500 0.034 0.000 1.055 550 K HN 0.695 nan 8.250 nan 0.000 0.477 551 I N 1.816 122.414 120.570 0.046 0.000 2.441 551 I HA 0.234 4.398 4.170 -0.010 0.000 0.295 551 I C 0.016 176.181 176.117 0.081 0.000 0.994 551 I CA -0.622 60.717 61.300 0.064 0.000 1.144 551 I CB 1.985 40.020 38.000 0.059 0.000 1.314 551 I HN 0.317 nan 8.210 nan 0.000 0.445 552 T N 5.023 119.621 114.554 0.074 0.000 2.809 552 T HA 0.357 4.701 4.350 -0.010 0.000 0.284 552 T C -1.213 173.548 174.700 0.102 0.000 0.992 552 T CA -0.466 61.675 62.100 0.069 0.000 0.957 552 T CB 0.879 69.759 68.868 0.020 0.000 0.942 552 T HN 0.375 nan 8.240 nan 0.000 0.439 553 Y N 4.271 124.565 120.300 -0.011 0.000 2.350 553 Y HA 0.621 5.164 4.550 -0.010 0.000 0.338 553 Y C -0.728 175.178 175.900 0.010 0.000 0.961 553 Y CA -0.984 57.107 58.100 -0.015 0.000 1.100 553 Y CB 1.050 39.517 38.460 0.011 0.000 1.179 553 Y HN 0.520 nan 8.280 nan 0.000 0.454 554 V N 2.745 122.393 119.914 -0.443 0.000 2.656 554 V HA 1.012 5.126 4.120 -0.010 0.000 0.307 554 V C -0.876 174.962 176.094 -0.427 0.000 1.051 554 V CA -0.665 61.482 62.300 -0.255 0.000 0.893 554 V CB 1.107 32.912 31.823 -0.029 0.000 0.999 554 V HN 1.093 nan 8.190 nan 0.000 0.426 555 A N 3.616 126.298 122.820 -0.229 0.000 2.359 555 A HA 0.841 5.155 4.320 -0.010 0.000 0.303 555 A C -0.709 176.872 177.584 -0.004 0.000 1.066 555 A CA -0.713 51.237 52.037 -0.144 0.000 0.730 555 A CB 0.966 19.920 19.000 -0.076 0.000 1.211 555 A HN 0.979 nan 8.150 nan 0.000 0.439 556 N N 0.895 119.620 118.700 0.042 0.000 2.524 556 N HA 0.522 5.256 4.740 -0.010 0.000 0.261 556 N C -1.267 174.287 175.510 0.072 0.000 0.998 556 N CA -0.378 52.707 53.050 0.059 0.000 0.915 556 N CB 2.285 40.809 38.487 0.061 0.000 1.187 556 N HN 0.318 nan 8.380 nan 0.000 0.507 557 V N 2.112 122.079 119.914 0.089 0.000 2.448 557 V HA 0.367 4.481 4.120 -0.010 0.000 0.295 557 V C -0.405 175.743 176.094 0.091 0.000 1.025 557 V CA -0.882 61.486 62.300 0.114 0.000 0.859 557 V CB 1.601 33.540 31.823 0.193 0.000 0.988 557 V HN 0.643 nan 8.190 nan 0.000 0.431 558 N N 7.033 125.783 118.700 0.083 0.000 2.439 558 N HA 0.349 5.083 4.740 -0.010 0.000 0.249 558 N C -1.744 173.818 175.510 0.088 0.000 1.003 558 N CA -2.063 51.022 53.050 0.058 0.000 0.942 558 N CB 2.197 40.715 38.487 0.052 0.000 1.115 558 N HN 0.280 nan 8.380 nan 0.000 0.505 559 P HA 0.085 nan 4.420 nan 0.000 0.234 559 P C 0.603 177.968 177.300 0.108 0.000 1.167 559 P CA 0.728 63.878 63.100 0.083 0.000 0.763 559 P CB 0.077 31.559 31.700 -0.365 0.000 0.835 560 G N -1.455 107.387 108.800 0.069 0.000 2.162 560 G HA2 -0.039 3.915 3.960 -0.010 0.000 0.260 560 G HA3 -0.039 3.915 3.960 -0.010 0.000 0.260 560 G C 0.411 175.356 174.900 0.076 0.000 0.976 560 G CA -0.114 45.035 45.100 0.082 0.000 0.655 560 G HN 0.823 nan 8.290 nan 0.000 0.533 561 G N -2.452 106.381 108.800 0.054 0.000 2.328 561 G HA2 0.460 4.414 3.960 -0.010 0.000 0.295 561 G HA3 0.460 4.414 3.960 -0.010 0.000 0.295 561 G C -0.936 174.005 174.900 0.068 0.000 1.413 561 G CA 0.030 45.182 45.100 0.086 0.000 0.817 561 G HN 1.116 nan 8.290 nan 0.000 0.546 562 W N 0.899 122.170 121.300 -0.048 0.000 2.202 562 W HA 0.672 5.326 4.660 -0.011 0.000 0.332 562 W C 0.212 176.673 176.519 -0.097 0.000 1.263 562 W CA 0.965 58.265 57.345 -0.076 0.000 1.223 562 W CB 1.279 30.709 29.460 -0.051 0.000 1.128 562 W HN 1.070 nan 8.180 nan 0.000 0.573 563 A N 5.804 128.002 122.820 -1.038 0.000 2.612 563 A HA 0.605 4.919 4.320 -0.010 0.000 0.293 563 A C -2.839 173.705 177.584 -1.733 0.000 1.075 563 A CA -1.550 49.832 52.037 -1.092 0.000 0.680 563 A CB 1.006 19.627 19.000 -0.631 0.000 1.279 563 A HN 0.391 nan 8.150 nan 0.000 0.411 564 P HA 0.293 nan 4.420 nan 0.000 0.266 564 P C 0.881 177.853 177.300 -0.546 0.000 1.215 564 P CA 0.679 63.299 63.100 -0.799 0.000 0.763 564 P CB 1.006 32.540 31.700 -0.278 0.000 0.806 565 A N 3.898 126.454 122.820 -0.439 0.000 1.940 565 A HA -0.210 4.104 4.320 -0.010 0.000 0.219 565 A C 2.206 179.673 177.584 -0.194 0.000 1.176 565 A CA 2.266 54.121 52.037 -0.304 0.000 0.631 565 A CB -1.595 17.291 19.000 -0.190 0.000 0.814 565 A HN 0.587 nan 8.150 nan 0.000 0.446 566 S N -0.276 115.344 115.700 -0.132 0.000 2.370 566 S HA -0.159 4.305 4.470 -0.010 0.000 0.226 566 S C 1.741 176.300 174.600 -0.069 0.000 1.033 566 S CA 1.638 59.794 58.200 -0.073 0.000 1.011 566 S CB -1.023 62.154 63.200 -0.039 0.000 0.852 566 S HN 0.280 nan 8.310 nan 0.000 0.457 567 V N 2.264 122.118 119.914 -0.099 0.000 2.323 567 V HA -0.037 4.077 4.120 -0.010 0.000 0.244 567 V C 2.613 178.669 176.094 -0.063 0.000 1.041 567 V CA 1.357 63.618 62.300 -0.064 0.000 1.025 567 V CB -0.838 30.943 31.823 -0.070 0.000 0.656 567 V HN 0.452 nan 8.190 nan 0.000 0.451 568 L N -0.200 120.907 121.223 -0.193 0.000 2.042 568 L HA -0.200 4.134 4.340 -0.010 0.000 0.210 568 L C 2.752 179.602 176.870 -0.034 0.000 1.076 568 L CA 1.917 56.617 54.840 -0.233 0.000 0.749 568 L CB -0.871 40.880 42.059 -0.514 0.000 0.893 568 L HN 0.332 nan 8.230 nan 0.000 0.432 569 R N -0.237 120.234 120.500 -0.050 0.000 2.115 569 R HA -0.069 4.265 4.340 -0.010 0.000 0.230 569 R C 2.386 178.719 176.300 0.055 0.000 1.111 569 R CA 1.123 57.230 56.100 0.011 0.000 0.976 569 R CB -0.272 30.016 30.300 -0.019 0.000 0.870 569 R HN 0.335 nan 8.270 nan 0.000 0.445 570 A N 0.641 123.485 122.820 0.041 0.000 1.897 570 A HA -0.061 4.253 4.320 -0.010 0.000 0.215 570 A C 2.293 179.929 177.584 0.086 0.000 1.181 570 A CA 0.962 53.031 52.037 0.053 0.000 0.620 570 A CB -0.323 18.698 19.000 0.034 0.000 0.821 570 A HN 0.090 nan 8.150 nan 0.000 0.443 571 V N -0.155 119.829 119.914 0.117 0.000 2.427 571 V HA -0.205 3.909 4.120 -0.010 0.000 0.248 571 V C 3.010 179.198 176.094 0.158 0.000 1.051 571 V CA 1.812 64.200 62.300 0.147 0.000 1.048 571 V CB -0.978 31.000 31.823 0.258 0.000 0.666 571 V HN 0.600 nan 8.190 nan 0.000 0.456 572 A N -0.447 122.511 122.820 0.229 0.000 1.898 572 A HA -0.225 4.090 4.320 -0.010 0.000 0.216 572 A C 2.325 180.112 177.584 0.337 0.000 1.181 572 A CA 1.935 54.187 52.037 0.359 0.000 0.620 572 A CB -0.446 18.806 19.000 0.420 0.000 0.819 572 A HN 0.484 nan 8.150 nan 0.000 0.442 573 K N -0.586 119.936 120.400 0.204 0.000 2.147 573 K HA -0.144 4.170 4.320 -0.010 0.000 0.205 573 K C 2.323 178.999 176.600 0.126 0.000 1.049 573 K CA 1.319 57.696 56.287 0.150 0.000 0.936 573 K CB -0.133 32.421 32.500 0.091 0.000 0.722 573 K HN 0.449 nan 8.250 nan 0.000 0.446 574 R N 0.274 120.838 120.500 0.106 0.000 2.062 574 R HA -0.062 4.272 4.340 -0.010 0.000 0.226 574 R C 1.603 177.945 176.300 0.070 0.000 1.125 574 R CA 1.153 57.297 56.100 0.073 0.000 0.966 574 R CB 0.132 30.462 30.300 0.051 0.000 0.861 574 R HN 0.136 nan 8.270 nan 0.000 0.433 575 E N -0.422 119.804 120.200 0.044 0.000 2.170 575 E HA -0.110 4.234 4.350 -0.010 0.000 0.191 575 E C 1.785 178.386 176.600 0.001 0.000 0.981 575 E CA 0.838 57.217 56.400 -0.035 0.000 0.830 575 E CB -0.093 29.501 29.700 -0.177 0.000 0.775 575 E HN 0.386 nan 8.360 nan 0.000 0.470 576 Y N 0.622 121.021 120.300 0.165 0.000 2.243 576 Y HA -0.049 4.496 4.550 -0.009 0.000 0.293 576 Y C -0.552 175.435 175.900 0.146 0.000 1.124 576 Y CA 1.033 59.276 58.100 0.238 0.000 1.159 576 Y CB -1.398 37.199 38.460 0.228 0.000 1.008 576 Y HN 0.131 nan 8.280 nan 0.000 0.527 577 P HA -0.155 nan 4.420 nan 0.000 0.219 577 P C 1.329 178.655 177.300 0.043 0.000 1.150 577 P CA 1.690 64.831 63.100 0.069 0.000 0.814 577 P CB 0.002 31.728 31.700 0.044 0.000 0.787 578 K N -0.528 119.925 120.400 0.088 0.000 2.026 578 K HA -0.176 4.138 4.320 -0.010 0.000 0.208 578 K C 2.069 178.752 176.600 0.139 0.000 1.048 578 K CA 1.323 57.663 56.287 0.089 0.000 0.929 578 K CB -0.666 31.886 32.500 0.086 0.000 0.713 578 K HN -0.033 nan 8.250 nan 0.000 0.439 579 F N 1.913 121.896 119.950 0.054 0.000 2.069 579 F HA -0.194 4.327 4.527 -0.009 0.000 0.298 579 F C 1.708 177.576 175.800 0.113 0.000 1.113 579 F CA 1.452 59.514 58.000 0.103 0.000 1.214 579 F CB -0.693 38.339 39.000 0.053 0.000 0.978 579 F HN -0.017 nan 8.300 nan 0.000 0.474 580 L N 0.225 121.062 121.223 -0.643 0.000 2.046 580 L HA -0.208 4.126 4.340 -0.010 0.000 0.208 580 L C 2.610 179.330 176.870 -0.251 0.000 1.077 580 L CA 1.707 56.090 54.840 -0.761 0.000 0.747 580 L CB -0.669 41.101 42.059 -0.480 0.000 0.896 580 L HN 0.144 nan 8.230 nan 0.000 0.432 581 K N -0.466 119.871 120.400 -0.104 0.000 2.057 581 K HA -0.199 4.115 4.320 -0.010 0.000 0.206 581 K C 2.258 178.856 176.600 -0.002 0.000 1.050 581 K CA 1.237 57.517 56.287 -0.013 0.000 0.935 581 K CB -0.132 32.370 32.500 0.003 0.000 0.715 581 K HN 0.162 nan 8.250 nan 0.000 0.439 582 R N 0.313 120.842 120.500 0.048 0.000 2.066 582 R HA -0.142 4.192 4.340 -0.010 0.000 0.232 582 R C 2.233 178.621 176.300 0.147 0.000 1.131 582 R CA 1.396 57.567 56.100 0.118 0.000 0.955 582 R CB -0.344 30.073 30.300 0.196 0.000 0.851 582 R HN 0.138 nan 8.270 nan 0.000 0.432 583 F N 1.782 121.720 119.950 -0.021 0.000 2.102 583 F HA -0.215 4.306 4.527 -0.010 0.000 0.298 583 F C 2.298 177.991 175.800 -0.180 0.000 1.105 583 F CA 2.327 60.229 58.000 -0.164 0.000 1.239 583 F CB -0.864 37.865 39.000 -0.451 0.000 0.991 583 F HN 0.165 nan 8.300 nan 0.000 0.474 584 T N -2.686 111.602 114.554 -0.443 0.000 2.788 584 T HA -0.150 4.194 4.350 -0.010 0.000 0.268 584 T C 2.192 176.645 174.700 -0.412 0.000 1.044 584 T CA 1.485 63.257 62.100 -0.547 0.000 1.139 584 T CB -0.965 67.685 68.868 -0.364 0.000 0.867 584 T HN 0.266 nan 8.240 nan 0.000 0.454 585 S N 0.622 116.185 115.700 -0.229 0.000 2.382 585 S HA -0.025 4.439 4.470 -0.010 0.000 0.228 585 S C 1.581 176.083 174.600 -0.164 0.000 1.027 585 S CA 1.028 59.135 58.200 -0.155 0.000 0.991 585 S CB -0.598 62.571 63.200 -0.052 0.000 0.823 585 S HN 0.687 nan 8.310 nan 0.000 0.469 586 Y N 2.312 122.449 120.300 -0.273 0.000 2.200 586 Y HA -0.129 4.416 4.550 -0.009 0.000 0.290 586 Y C 2.104 177.732 175.900 -0.453 0.000 1.137 586 Y CA 1.063 59.013 58.100 -0.250 0.000 1.163 586 Y CB -0.555 37.840 38.460 -0.108 0.000 0.988 586 Y HN 0.025 nan 8.280 nan 0.000 0.518 587 V N 0.847 120.326 119.914 -0.725 0.000 2.343 587 V HA -0.342 3.772 4.120 -0.010 0.000 0.247 587 V C 2.284 177.973 176.094 -0.675 0.000 1.051 587 V CA 2.304 64.042 62.300 -0.936 0.000 1.036 587 V CB -0.759 30.558 31.823 -0.844 0.000 0.654 587 V HN 0.469 nan 8.190 nan 0.000 0.451 588 Q N -0.451 119.061 119.800 -0.480 0.000 2.084 588 Q HA -0.238 4.096 4.340 -0.010 0.000 0.202 588 Q C 2.377 178.189 176.000 -0.313 0.000 0.978 588 Q CA 1.780 57.378 55.803 -0.342 0.000 0.844 588 Q CB -0.151 28.431 28.738 -0.259 0.000 0.898 588 Q HN 0.688 nan 8.270 nan 0.000 0.426 589 E N 0.244 120.250 120.200 -0.324 0.000 2.051 589 E HA -0.164 4.180 4.350 -0.010 0.000 0.192 589 E C 1.866 178.275 176.600 -0.319 0.000 0.991 589 E CA 0.783 57.021 56.400 -0.270 0.000 0.799 589 E CB 0.221 29.784 29.700 -0.229 0.000 0.748 589 E HN 0.069 nan 8.360 nan 0.000 0.449 590 K N -0.171 119.919 120.400 -0.517 0.000 2.288 590 K HA -0.042 4.272 4.320 -0.010 0.000 0.201 590 K C 1.990 178.412 176.600 -0.296 0.000 1.048 590 K CA 1.266 57.278 56.287 -0.458 0.000 0.956 590 K CB -0.102 31.937 32.500 -0.768 0.000 0.746 590 K HN 0.269 nan 8.250 nan 0.000 0.461 591 T N -2.311 112.045 114.554 -0.330 0.000 3.069 591 T HA 0.342 4.686 4.350 -0.010 0.000 0.252 591 T C 0.781 175.382 174.700 -0.166 0.000 1.053 591 T CA -0.229 61.745 62.100 -0.210 0.000 0.964 591 T CB 0.155 68.885 68.868 -0.231 0.000 1.005 591 T HN 0.037 nan 8.240 nan 0.000 0.532 592 A N 0.885 123.604 122.820 -0.170 0.000 2.520 592 A HA 0.532 4.846 4.320 -0.010 0.000 0.245 592 A C 1.735 179.261 177.584 -0.097 0.000 1.072 592 A CA 0.268 52.226 52.037 -0.131 0.000 0.761 592 A CB -1.105 17.821 19.000 -0.124 0.000 1.004 592 A HN 1.460 nan 8.150 nan 0.000 0.499 593 G N 1.739 110.488 108.800 -0.084 0.000 2.168 593 G HA2 -0.255 3.699 3.960 -0.010 0.000 0.263 593 G HA3 -0.255 3.699 3.960 -0.010 0.000 0.263 593 G C 0.303 175.167 174.900 -0.060 0.000 0.977 593 G CA 1.007 46.069 45.100 -0.064 0.000 0.659 593 G HN 0.844 nan 8.290 nan 0.000 0.533 594 K N 0.733 121.089 120.400 -0.073 0.000 2.095 594 K HA 0.494 4.808 4.320 -0.010 0.000 0.252 594 K C -2.304 174.254 176.600 -0.071 0.000 0.977 594 K CA -1.926 54.322 56.287 -0.065 0.000 0.900 594 K CB 1.180 33.640 32.500 -0.067 0.000 1.060 594 K HN -0.024 nan 8.250 nan 0.000 0.449 595 P HA 0.060 nan 4.420 nan 0.000 0.268 595 P C -0.383 176.861 177.300 -0.094 0.000 1.204 595 P CA 0.121 63.188 63.100 -0.055 0.000 0.768 595 P CB 0.270 31.952 31.700 -0.030 0.000 0.842 596 I N 3.108 123.606 120.570 -0.121 0.000 2.598 596 I HA 0.032 4.197 4.170 -0.010 0.000 0.284 596 I C 0.889 176.862 176.117 -0.239 0.000 1.140 596 I CA 0.045 61.199 61.300 -0.244 0.000 1.420 596 I CB 0.098 37.884 38.000 -0.357 0.000 1.387 596 I HN 0.191 nan 8.210 nan 0.000 0.553 597 L N 7.869 128.920 121.223 -0.286 0.000 2.272 597 L HA 0.402 4.736 4.340 -0.010 0.000 0.284 597 L C -0.291 176.450 176.870 -0.215 0.000 1.045 597 L CA -0.337 54.365 54.840 -0.230 0.000 0.842 597 L CB 0.322 42.172 42.059 -0.349 0.000 1.224 597 L HN 0.447 nan 8.230 nan 0.000 0.430 598 F N 0.000 119.977 119.950 0.045 0.000 2.286 598 F HA 0.000 4.521 4.527 -0.010 0.000 0.279 598 F CA 0.000 58.081 58.000 0.135 0.000 1.383 598 F CB 0.000 39.073 39.000 0.121 0.000 1.145 598 F HN 0.000 nan 8.300 nan 0.000 0.574