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 2r51_1_A DATA FIRST_RESID 9 DATA SEQUENCE SVEVEILLND AESRKRAEHK TEDGKKEKYF LFYDGETVSG KVSLSLKNPN DATA SEQUENCE KRLEHQGIKI EFIGQIELYY DRGNHHEFVS LVKDLARPGE ITQSQAFDFE DATA SEQUENCE FTHVEKPYES YTGQNVKLRY FLRATISRRL NDVVKEXDIV VHTLSTYPEL DATA SEQUENCE NSSIKXEVGI EDCLHIEFEY NKSKYHLKDV IVGKIYFLLV RIKIKHXEID DATA SEQUENCE IIKRETTGTG PNVYHENDTI AKYEIXDGAP VRGESIPIRL FLAGYELTPT DATA SEQUENCE XRDINKKFSV RYYLNLVLID EEERRYFKQQ EVVLWRKG 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.618 174.600 0.029 0.000 1.055 9 S CA 0.000 58.214 58.200 0.024 0.000 1.107 9 S CB 0.000 63.215 63.200 0.024 0.000 0.593 10 V N 2.878 122.810 119.914 0.030 0.000 2.524 10 V HA 0.564 4.684 4.120 -0.000 0.000 0.297 10 V C -0.569 175.544 176.094 0.032 0.000 1.035 10 V CA -0.761 61.560 62.300 0.035 0.000 0.867 10 V CB 1.573 33.420 31.823 0.040 0.000 1.004 10 V HN 0.398 nan 8.190 nan 0.000 0.426 11 E N 3.638 123.858 120.200 0.035 0.000 2.229 11 E HA 0.533 4.883 4.350 -0.000 0.000 0.283 11 E C -1.388 175.239 176.600 0.046 0.000 1.030 11 E CA -0.392 56.029 56.400 0.036 0.000 0.836 11 E CB 1.826 31.546 29.700 0.033 0.000 1.068 11 E HN 0.562 nan 8.360 nan 0.000 0.401 12 V N 5.212 125.154 119.914 0.047 0.000 2.384 12 V HA 0.299 4.419 4.120 -0.000 0.000 0.287 12 V C -0.216 175.921 176.094 0.070 0.000 1.020 12 V CA -0.725 61.611 62.300 0.060 0.000 0.850 12 V CB 1.483 33.334 31.823 0.047 0.000 0.987 12 V HN 0.658 nan 8.190 nan 0.000 0.436 13 E N 4.217 124.470 120.200 0.088 0.000 2.212 13 E HA 0.585 4.935 4.350 -0.000 0.000 0.268 13 E C -0.938 175.745 176.600 0.138 0.000 0.902 13 E CA -0.635 55.828 56.400 0.104 0.000 0.779 13 E CB 3.126 32.884 29.700 0.096 0.000 1.172 13 E HN 0.521 nan 8.360 nan 0.000 0.409 14 I N 3.211 123.878 120.570 0.161 0.000 2.330 14 I HA 0.258 4.428 4.170 -0.000 0.000 0.289 14 I C -0.455 175.795 176.117 0.221 0.000 1.001 14 I CA -0.453 60.979 61.300 0.220 0.000 1.193 14 I CB 0.624 38.757 38.000 0.221 0.000 1.345 14 I HN 0.146 nan 8.210 nan 0.000 0.461 15 L N 7.270 128.615 121.223 0.203 0.000 2.325 15 L HA 0.532 4.872 4.340 -0.000 0.000 0.281 15 L C -0.390 176.507 176.870 0.044 0.000 1.004 15 L CA -0.538 54.375 54.840 0.121 0.000 0.823 15 L CB 1.409 43.518 42.059 0.083 0.000 1.236 15 L HN 0.421 nan 8.230 nan 0.000 0.415 16 L N 2.848 124.046 121.223 -0.042 0.000 2.371 16 L HA 0.295 4.634 4.340 -0.000 0.000 0.272 16 L C 0.268 177.038 176.870 -0.166 0.000 1.124 16 L CA -0.640 54.113 54.840 -0.145 0.000 0.816 16 L CB 0.661 42.542 42.059 -0.295 0.000 1.129 16 L HN 0.586 nan 8.230 nan 0.000 0.448 17 N N 2.348 120.944 118.700 -0.173 0.000 2.483 17 N HA -0.050 4.689 4.740 -0.000 0.000 0.264 17 N C 0.019 175.457 175.510 -0.121 0.000 1.197 17 N CA 0.340 53.307 53.050 -0.137 0.000 0.927 17 N CB 0.287 38.689 38.487 -0.142 0.000 1.065 17 N HN 0.556 nan 8.380 nan 0.000 0.461 18 D N 0.323 120.670 120.400 -0.087 0.000 2.708 18 D HA -0.236 4.404 4.640 -0.000 0.000 0.236 18 D C 0.860 177.104 176.300 -0.093 0.000 1.146 18 D CA 0.654 54.612 54.000 -0.069 0.000 0.662 18 D CB -0.429 40.335 40.800 -0.061 0.000 1.059 18 D HN 0.664 nan 8.370 nan 0.000 0.428 19 A N 1.059 123.810 122.820 -0.115 0.000 1.873 19 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 19 A C 2.183 179.862 177.584 0.158 0.000 1.193 19 A CA 2.056 54.025 52.037 -0.112 0.000 0.629 19 A CB -0.223 18.777 19.000 -0.000 0.000 0.826 19 A HN 0.548 nan 8.150 nan 0.000 0.447 20 E N 0.718 120.984 120.200 0.110 0.000 2.204 20 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 20 E C 1.903 178.562 176.600 0.098 0.000 0.989 20 E CA 1.807 58.280 56.400 0.120 0.000 0.824 20 E CB -0.598 29.146 29.700 0.072 0.000 0.756 20 E HN 0.678 nan 8.360 nan 0.000 0.477 21 S N 0.751 116.491 115.700 0.066 0.000 2.441 21 S HA -0.035 4.435 4.470 -0.000 0.000 0.224 21 S C 1.372 176.004 174.600 0.053 0.000 1.043 21 S CA 0.005 58.232 58.200 0.044 0.000 0.948 21 S CB -0.415 62.793 63.200 0.014 0.000 0.810 21 S HN 0.286 nan 8.310 nan 0.000 0.504 22 R N 3.541 124.073 120.500 0.052 0.000 2.638 22 R HA 0.017 4.357 4.340 -0.000 0.000 0.268 22 R C 0.042 176.413 176.300 0.117 0.000 1.006 22 R CA -0.250 55.871 56.100 0.035 0.000 1.088 22 R CB 0.349 30.607 30.300 -0.070 0.000 0.950 22 R HN 0.301 nan 8.270 nan 0.000 0.419 23 K N 4.525 124.953 120.400 0.047 0.000 2.489 23 K HA 0.006 4.326 4.320 -0.000 0.000 0.278 23 K C -0.637 176.009 176.600 0.077 0.000 1.000 23 K CA 0.481 56.800 56.287 0.053 0.000 1.012 23 K CB 0.438 32.962 32.500 0.039 0.000 0.903 23 K HN 0.613 nan 8.250 nan 0.000 0.485 24 R N 0.737 121.264 120.500 0.045 0.000 2.670 24 R HA 0.567 4.907 4.340 -0.000 0.000 0.289 24 R C -0.869 175.446 176.300 0.026 0.000 0.965 24 R CA -0.787 55.314 56.100 0.001 0.000 0.899 24 R CB 2.282 32.519 30.300 -0.104 0.000 1.173 24 R HN 0.829 nan 8.270 nan 0.000 0.456 25 A N 1.935 124.787 122.820 0.053 0.000 2.350 25 A HA 0.383 4.703 4.320 -0.000 0.000 0.324 25 A C -0.769 176.926 177.584 0.185 0.000 1.118 25 A CA -0.648 51.462 52.037 0.122 0.000 0.783 25 A CB 1.371 20.435 19.000 0.106 0.000 1.236 25 A HN 0.755 nan 8.150 nan 0.000 0.457 26 E N 0.187 120.502 120.200 0.192 0.000 2.366 26 E HA 0.425 4.774 4.350 -0.000 0.000 0.266 26 E C -0.994 175.815 176.600 0.349 0.000 1.051 26 E CA 0.249 56.772 56.400 0.205 0.000 0.884 26 E CB 0.420 30.199 29.700 0.131 0.000 1.006 26 E HN 0.689 nan 8.360 nan 0.000 0.417 27 H N 1.588 120.801 119.070 0.239 0.000 3.026 27 H HA 0.281 4.837 4.556 -0.000 0.000 0.352 27 H C -1.433 174.022 175.328 0.210 0.000 1.090 27 H CA -0.757 55.447 56.048 0.261 0.000 1.268 27 H CB 0.965 30.936 29.762 0.349 0.000 1.816 27 H HN 0.309 nan 8.280 nan 0.000 0.518 28 K N 3.587 123.877 120.400 -0.183 0.000 2.284 28 K HA 0.196 4.516 4.320 -0.000 0.000 0.287 28 K C 0.107 176.632 176.600 -0.126 0.000 1.081 28 K CA -0.227 56.000 56.287 -0.100 0.000 0.910 28 K CB 0.467 32.907 32.500 -0.100 0.000 1.088 28 K HN 0.799 nan 8.250 nan 0.000 0.478 29 T N -0.197 114.381 114.554 0.040 0.000 2.753 29 T HA 0.077 4.427 4.350 -0.000 0.000 0.309 29 T C 1.231 175.936 174.700 0.008 0.000 1.043 29 T CA -0.364 61.780 62.100 0.074 0.000 0.964 29 T CB 0.666 69.619 68.868 0.141 0.000 1.206 29 T HN 0.575 nan 8.240 nan 0.000 0.528 30 E N 0.745 120.950 120.200 0.009 0.000 2.110 30 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 30 E C 1.199 177.784 176.600 -0.025 0.000 0.988 30 E CA 1.388 57.778 56.400 -0.017 0.000 0.804 30 E CB -0.119 29.546 29.700 -0.060 0.000 0.745 30 E HN 0.805 nan 8.360 nan 0.000 0.458 31 D N -1.369 119.019 120.400 -0.019 0.000 2.336 31 D HA 0.055 4.695 4.640 -0.000 0.000 0.228 31 D C 1.097 177.392 176.300 -0.009 0.000 1.120 31 D CA 0.631 54.619 54.000 -0.019 0.000 0.839 31 D CB 0.274 41.062 40.800 -0.020 0.000 0.932 31 D HN 0.220 nan 8.370 nan 0.000 0.509 32 G N -0.201 108.595 108.800 -0.006 0.000 2.199 32 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.254 32 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.254 32 G C 0.307 175.210 174.900 0.006 0.000 0.982 32 G CA 0.177 45.276 45.100 -0.002 0.000 0.632 32 G HN 0.447 nan 8.290 nan 0.000 0.529 33 K N 1.154 121.562 120.400 0.013 0.000 2.218 33 K HA 0.577 4.896 4.320 -0.000 0.000 0.276 33 K C 0.457 177.081 176.600 0.040 0.000 1.022 33 K CA -0.016 56.283 56.287 0.021 0.000 0.946 33 K CB 0.607 33.117 32.500 0.018 0.000 1.000 33 K HN 0.319 nan 8.250 nan 0.000 0.468 34 K N 2.445 122.866 120.400 0.035 0.000 2.183 34 K HA 0.329 4.649 4.320 -0.000 0.000 0.274 34 K C -0.598 176.021 176.600 0.031 0.000 1.009 34 K CA -0.535 55.784 56.287 0.053 0.000 0.888 34 K CB 1.494 34.018 32.500 0.040 0.000 1.078 34 K HN 0.459 nan 8.250 nan 0.000 0.459 35 E N 1.171 121.401 120.200 0.050 0.000 2.429 35 E HA 0.274 4.623 4.350 -0.000 0.000 0.276 35 E C -1.381 175.088 176.600 -0.219 0.000 0.953 35 E CA -0.870 55.451 56.400 -0.131 0.000 0.787 35 E CB 2.073 31.609 29.700 -0.273 0.000 1.307 35 E HN 0.223 nan 8.360 nan 0.000 0.458 36 K N 1.308 121.487 120.400 -0.369 0.000 2.156 36 K HA 0.456 4.776 4.320 -0.000 0.000 0.271 36 K C -1.312 174.915 176.600 -0.622 0.000 0.995 36 K CA -0.323 55.771 56.287 -0.321 0.000 0.890 36 K CB 0.738 33.112 32.500 -0.210 0.000 1.073 36 K HN 0.335 nan 8.250 nan 0.000 0.454 37 Y N 0.954 121.204 120.300 -0.084 0.000 2.545 37 Y HA 0.337 4.887 4.550 -0.000 0.000 0.348 37 Y C -0.242 175.604 175.900 -0.091 0.000 1.002 37 Y CA -1.198 56.840 58.100 -0.103 0.000 1.039 37 Y CB 0.877 39.337 38.460 -0.000 0.000 1.271 37 Y HN 0.350 nan 8.280 nan 0.000 0.467 38 F N 2.633 122.728 119.950 0.242 0.000 2.607 38 F HA 0.119 4.646 4.527 -0.000 0.000 0.374 38 F C 0.141 176.037 175.800 0.160 0.000 1.104 38 F CA 0.058 58.163 58.000 0.175 0.000 1.296 38 F CB 0.091 39.266 39.000 0.291 0.000 1.085 38 F HN 0.196 nan 8.300 nan 0.000 0.584 39 L N 5.216 126.510 121.223 0.119 0.000 2.282 39 L HA 0.587 4.926 4.340 -0.000 0.000 0.288 39 L C -1.272 175.395 176.870 -0.338 0.000 1.033 39 L CA -0.431 54.337 54.840 -0.120 0.000 0.807 39 L CB 0.218 42.137 42.059 -0.234 0.000 1.209 39 L HN 0.407 nan 8.230 nan 0.000 0.423 40 F N 3.617 123.381 119.950 -0.310 0.000 2.611 40 F HA 0.595 5.122 4.527 -0.000 0.000 0.324 40 F C -0.793 174.688 175.800 -0.532 0.000 1.061 40 F CA -0.451 57.388 58.000 -0.268 0.000 0.954 40 F CB 1.754 40.682 39.000 -0.120 0.000 1.301 40 F HN 0.311 nan 8.300 nan 0.000 0.482 41 Y N -0.551 119.840 120.300 0.152 0.000 2.587 41 Y HA 0.298 4.848 4.550 -0.000 0.000 0.337 41 Y C -0.220 175.724 175.900 0.073 0.000 1.065 41 Y CA -1.249 56.909 58.100 0.096 0.000 1.126 41 Y CB 0.776 39.281 38.460 0.074 0.000 1.279 41 Y HN 0.423 nan 8.280 nan 0.000 0.489 42 D N 0.413 120.946 120.400 0.221 0.000 2.629 42 D HA 0.153 4.792 4.640 -0.000 0.000 0.228 42 D C 1.174 177.543 176.300 0.115 0.000 1.127 42 D CA 2.414 56.491 54.000 0.128 0.000 0.855 42 D CB 0.580 41.447 40.800 0.112 0.000 1.180 42 D HN 0.808 nan 8.370 nan 0.000 0.484 43 G N 3.253 112.096 108.800 0.071 0.000 2.328 43 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.256 43 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.256 43 G C 0.360 175.283 174.900 0.038 0.000 1.014 43 G CA 0.462 45.601 45.100 0.064 0.000 0.620 43 G HN 0.620 nan 8.290 nan 0.000 0.530 44 E N 1.724 121.973 120.200 0.082 0.000 2.414 44 E HA 0.309 4.658 4.350 -0.000 0.000 0.263 44 E C 0.384 177.023 176.600 0.065 0.000 1.000 44 E CA 0.385 56.848 56.400 0.106 0.000 0.914 44 E CB 0.372 30.222 29.700 0.251 0.000 0.948 44 E HN 0.228 nan 8.360 nan 0.000 0.444 45 T N 2.082 116.661 114.554 0.041 0.000 2.928 45 T HA 0.078 4.428 4.350 -0.000 0.000 0.305 45 T C -0.074 174.692 174.700 0.110 0.000 1.035 45 T CA -0.223 61.893 62.100 0.027 0.000 1.145 45 T CB 0.440 69.304 68.868 -0.007 0.000 0.963 45 T HN 0.107 nan 8.240 nan 0.000 0.545 46 V N 3.906 123.850 119.914 0.050 0.000 2.334 46 V HA 0.471 4.591 4.120 -0.000 0.000 0.281 46 V C 0.137 176.330 176.094 0.166 0.000 1.016 46 V CA -0.439 61.908 62.300 0.079 0.000 0.832 46 V CB 1.407 33.123 31.823 -0.177 0.000 0.999 46 V HN 0.902 nan 8.190 nan 0.000 0.439 47 S N 2.544 118.249 115.700 0.009 0.000 2.548 47 S HA 0.981 5.451 4.470 -0.000 0.000 0.286 47 S C 0.229 174.471 174.600 -0.597 0.000 1.098 47 S CA 0.115 58.123 58.200 -0.319 0.000 0.930 47 S CB 2.116 65.202 63.200 -0.190 0.000 1.070 47 S HN 1.206 nan 8.310 nan 0.000 0.480 48 G N 1.889 109.998 108.800 -1.151 0.000 2.356 48 G HA2 0.472 4.432 3.960 -0.000 0.000 0.281 48 G HA3 0.472 4.432 3.960 -0.000 0.000 0.281 48 G C -2.311 172.131 174.900 -0.764 0.000 1.246 48 G CA -0.817 43.792 45.100 -0.817 0.000 0.889 48 G HN 0.759 nan 8.290 nan 0.000 0.486 49 K N -1.175 119.107 120.400 -0.197 0.000 2.508 49 K HA 0.752 5.072 4.320 -0.000 0.000 0.260 49 K C -1.450 175.367 176.600 0.361 0.000 0.949 49 K CA -0.964 55.393 56.287 0.116 0.000 0.834 49 K CB 2.741 35.263 32.500 0.037 0.000 1.365 49 K HN 0.414 nan 8.250 nan 0.000 0.437 50 V N 2.036 122.196 119.914 0.412 0.000 2.350 50 V HA 0.234 4.353 4.120 -0.000 0.000 0.276 50 V C -0.569 175.685 176.094 0.265 0.000 1.028 50 V CA -0.559 61.928 62.300 0.312 0.000 0.860 50 V CB 1.088 33.061 31.823 0.249 0.000 0.990 50 V HN 0.815 nan 8.190 nan 0.000 0.453 51 S N 6.228 122.033 115.700 0.175 0.000 2.457 51 S HA 0.652 5.122 4.470 -0.000 0.000 0.289 51 S C -0.477 174.191 174.600 0.113 0.000 1.163 51 S CA -0.486 57.783 58.200 0.114 0.000 1.078 51 S CB 1.075 64.319 63.200 0.074 0.000 0.987 51 S HN 0.416 nan 8.310 nan 0.000 0.482 52 L N 3.083 124.371 121.223 0.109 0.000 2.282 52 L HA 0.492 4.832 4.340 -0.000 0.000 0.288 52 L C 0.118 177.022 176.870 0.057 0.000 1.033 52 L CA 0.140 55.037 54.840 0.095 0.000 0.807 52 L CB 1.484 43.624 42.059 0.136 0.000 1.209 52 L HN 0.544 nan 8.230 nan 0.000 0.423 53 S N 3.909 119.638 115.700 0.049 0.000 2.478 53 S HA 0.642 5.112 4.470 -0.000 0.000 0.312 53 S C -0.632 173.989 174.600 0.036 0.000 1.094 53 S CA -0.564 57.657 58.200 0.035 0.000 1.081 53 S CB 1.247 64.465 63.200 0.030 0.000 1.007 53 S HN 0.220 nan 8.310 nan 0.000 0.475 54 L N 3.675 124.918 121.223 0.033 0.000 2.281 54 L HA 0.394 4.734 4.340 -0.000 0.000 0.285 54 L C 1.627 178.512 176.870 0.025 0.000 1.074 54 L CA 0.156 55.016 54.840 0.033 0.000 0.817 54 L CB 0.505 42.584 42.059 0.034 0.000 1.168 54 L HN 0.680 nan 8.230 nan 0.000 0.434 55 K N 2.590 123.005 120.400 0.024 0.000 2.103 55 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 55 K C 0.414 177.025 176.600 0.017 0.000 1.048 55 K CA 1.243 57.542 56.287 0.020 0.000 0.930 55 K CB 0.162 32.673 32.500 0.019 0.000 0.716 55 K HN 0.586 nan 8.250 nan 0.000 0.444 56 N N 0.442 119.153 118.700 0.019 0.000 2.621 56 N HA 0.200 4.939 4.740 -0.000 0.000 0.237 56 N C -2.370 173.151 175.510 0.018 0.000 0.997 56 N CA -2.218 50.842 53.050 0.017 0.000 0.918 56 N CB 1.697 40.194 38.487 0.016 0.000 1.122 56 N HN -0.121 nan 8.380 nan 0.000 0.510 57 P HA -0.096 nan 4.420 nan 0.000 0.224 57 P C 0.182 177.491 177.300 0.015 0.000 1.142 57 P CA 1.217 64.326 63.100 0.015 0.000 0.778 57 P CB 0.228 31.935 31.700 0.011 0.000 0.764 58 N N -1.394 117.315 118.700 0.015 0.000 2.409 58 N HA 0.018 4.758 4.740 -0.000 0.000 0.174 58 N C 0.620 176.140 175.510 0.016 0.000 1.037 58 N CA 0.101 53.160 53.050 0.014 0.000 0.898 58 N CB 0.207 38.700 38.487 0.011 0.000 1.010 58 N HN 0.177 nan 8.380 nan 0.000 0.445 59 K N 1.711 122.122 120.400 0.019 0.000 2.185 59 K HA 0.230 4.550 4.320 -0.000 0.000 0.271 59 K C -0.363 176.254 176.600 0.028 0.000 1.013 59 K CA -0.213 56.087 56.287 0.021 0.000 0.943 59 K CB 0.888 33.400 32.500 0.021 0.000 0.998 59 K HN -0.023 nan 8.250 nan 0.000 0.468 60 R N 1.507 122.024 120.500 0.028 0.000 2.410 60 R HA 0.295 4.635 4.340 -0.000 0.000 0.288 60 R C -0.593 175.734 176.300 0.045 0.000 1.051 60 R CA -0.685 55.436 56.100 0.036 0.000 1.021 60 R CB 0.323 30.638 30.300 0.025 0.000 1.032 60 R HN 0.296 nan 8.270 nan 0.000 0.481 61 L N 2.077 123.342 121.223 0.069 0.000 2.276 61 L HA 0.288 4.628 4.340 -0.000 0.000 0.286 61 L C -0.707 176.222 176.870 0.099 0.000 1.024 61 L CA -0.118 54.778 54.840 0.093 0.000 0.826 61 L CB 1.004 43.139 42.059 0.127 0.000 1.211 61 L HN 0.486 nan 8.230 nan 0.000 0.422 62 E N 5.455 125.685 120.200 0.051 0.000 2.194 62 E HA 0.276 4.626 4.350 -0.000 0.000 0.284 62 E C -0.742 175.879 176.600 0.036 0.000 1.035 62 E CA -0.074 56.318 56.400 -0.012 0.000 0.836 62 E CB 0.696 30.384 29.700 -0.020 0.000 1.070 62 E HN 0.677 nan 8.360 nan 0.000 0.401 63 H N 0.205 119.281 119.070 0.010 0.000 2.946 63 H HA 0.375 4.931 4.556 -0.000 0.000 0.365 63 H C -0.624 174.700 175.328 -0.006 0.000 1.197 63 H CA -0.950 55.099 56.048 0.001 0.000 1.131 63 H CB 1.086 30.846 29.762 -0.002 0.000 1.849 63 H HN 0.152 nan 8.280 nan 0.000 0.555 64 Q N 0.708 120.599 119.800 0.151 0.000 2.201 64 Q HA 0.400 4.740 4.340 -0.000 0.000 0.236 64 Q C -0.074 176.008 176.000 0.138 0.000 0.857 64 Q CA 0.421 56.276 55.803 0.085 0.000 1.025 64 Q CB 1.048 29.809 28.738 0.039 0.000 1.124 64 Q HN 0.997 nan 8.270 nan 0.000 0.473 65 G N -0.087 108.916 108.800 0.339 0.000 2.465 65 G HA2 0.004 3.964 3.960 -0.000 0.000 0.681 65 G HA3 0.004 3.964 3.960 -0.000 0.000 0.681 65 G C -1.370 173.490 174.900 -0.066 0.000 1.340 65 G CA -1.136 44.054 45.100 0.151 0.000 0.884 65 G HN 0.108 nan 8.290 nan 0.000 0.650 66 I N 0.657 121.097 120.570 -0.217 0.000 2.545 66 I HA 0.648 4.818 4.170 -0.000 0.000 0.292 66 I C 0.092 176.062 176.117 -0.245 0.000 1.040 66 I CA -0.810 60.297 61.300 -0.323 0.000 1.068 66 I CB 2.411 40.057 38.000 -0.590 0.000 1.251 66 I HN 0.426 nan 8.210 nan 0.000 0.424 67 K N 4.968 125.258 120.400 -0.184 0.000 2.469 67 K HA 0.661 4.981 4.320 -0.000 0.000 0.254 67 K C -1.740 174.782 176.600 -0.130 0.000 0.939 67 K CA -0.870 55.342 56.287 -0.126 0.000 0.812 67 K CB 3.347 35.799 32.500 -0.079 0.000 1.301 67 K HN 0.483 nan 8.250 nan 0.000 0.433 68 I N 1.464 121.959 120.570 -0.124 0.000 2.545 68 I HA 0.266 4.436 4.170 -0.000 0.000 0.292 68 I C -1.284 174.840 176.117 0.013 0.000 1.040 68 I CA -0.124 61.085 61.300 -0.152 0.000 1.068 68 I CB 1.795 39.527 38.000 -0.447 0.000 1.251 68 I HN 0.537 nan 8.210 nan 0.000 0.424 69 E N 6.255 126.431 120.200 -0.039 0.000 2.212 69 E HA 0.339 4.689 4.350 -0.000 0.000 0.268 69 E C -1.669 174.778 176.600 -0.254 0.000 0.902 69 E CA -0.665 55.674 56.400 -0.102 0.000 0.779 69 E CB 2.397 32.002 29.700 -0.158 0.000 1.172 69 E HN 0.469 nan 8.360 nan 0.000 0.409 70 F N 3.826 123.391 119.950 -0.641 0.000 2.415 70 F HA 0.500 5.027 4.527 -0.000 0.000 0.348 70 F C -0.958 174.460 175.800 -0.636 0.000 1.119 70 F CA -0.524 57.067 58.000 -0.682 0.000 1.069 70 F CB 0.504 38.954 39.000 -0.916 0.000 1.124 70 F HN 0.315 nan 8.300 nan 0.000 0.472 71 I N 5.208 124.969 120.570 -1.347 0.000 2.569 71 I HA 0.404 4.574 4.170 -0.000 0.000 0.290 71 I C -0.105 175.281 176.117 -1.218 0.000 1.088 71 I CA -0.943 59.666 61.300 -1.152 0.000 1.047 71 I CB 2.078 39.300 38.000 -1.297 0.000 1.237 71 I HN 0.728 nan 8.210 nan 0.000 0.421 72 G N 5.434 113.641 108.800 -0.989 0.000 2.368 72 G HA2 0.638 4.598 3.960 -0.000 0.000 0.320 72 G HA3 0.638 4.598 3.960 -0.000 0.000 0.320 72 G C -0.993 173.059 174.900 -1.412 0.000 1.158 72 G CA -0.254 44.016 45.100 -1.384 0.000 0.912 72 G HN 0.657 nan 8.290 nan 0.000 0.456 73 Q N 1.456 120.859 119.800 -0.660 0.000 2.416 73 Q HA 0.621 4.961 4.340 -0.000 0.000 0.281 73 Q C -1.535 174.598 176.000 0.222 0.000 1.067 73 Q CA -1.033 54.677 55.803 -0.155 0.000 0.809 73 Q CB 2.113 30.827 28.738 -0.041 0.000 1.418 73 Q HN 0.412 nan 8.270 nan 0.000 0.411 74 I N 1.726 122.503 120.570 0.345 0.000 2.321 74 I HA 0.273 4.442 4.170 -0.000 0.000 0.291 74 I C -0.543 175.739 176.117 0.276 0.000 0.998 74 I CA -0.564 60.916 61.300 0.301 0.000 1.227 74 I CB 1.550 39.736 38.000 0.310 0.000 1.368 74 I HN 0.604 nan 8.210 nan 0.000 0.466 75 E N 7.419 127.741 120.200 0.203 0.000 2.113 75 E HA 0.447 4.797 4.350 -0.000 0.000 0.273 75 E C -1.085 175.637 176.600 0.203 0.000 0.924 75 E CA -0.549 55.989 56.400 0.230 0.000 0.764 75 E CB 1.803 31.642 29.700 0.233 0.000 1.104 75 E HN 0.462 nan 8.360 nan 0.000 0.406 76 L N 4.056 125.408 121.223 0.215 0.000 2.257 76 L HA 0.196 4.536 4.340 -0.000 0.000 0.290 76 L C 0.459 177.469 176.870 0.233 0.000 1.044 76 L CA -0.685 54.243 54.840 0.146 0.000 0.810 76 L CB 0.316 42.476 42.059 0.168 0.000 1.193 76 L HN 0.644 nan 8.230 nan 0.000 0.425 77 Y N 1.784 122.051 120.300 -0.055 0.000 2.333 77 Y HA -0.189 4.361 4.550 -0.000 0.000 0.290 77 Y C 1.742 177.494 175.900 -0.247 0.000 1.144 77 Y CA 0.724 58.724 58.100 -0.166 0.000 1.228 77 Y CB -0.738 37.577 38.460 -0.241 0.000 0.985 77 Y HN 0.524 nan 8.280 nan 0.000 0.542 78 Y N -0.595 119.697 120.300 -0.013 0.000 2.578 78 Y HA 0.003 4.552 4.550 -0.000 0.000 0.297 78 Y C 0.566 176.470 175.900 0.006 0.000 1.176 78 Y CA 0.837 58.891 58.100 -0.077 0.000 1.315 78 Y CB 0.366 38.679 38.460 -0.246 0.000 1.031 78 Y HN -0.043 nan 8.280 nan 0.000 0.524 79 D N -1.078 119.407 120.400 0.140 0.000 2.968 79 D HA 0.122 4.762 4.640 -0.000 0.000 0.301 79 D C 0.946 177.268 176.300 0.036 0.000 1.226 79 D CA -0.105 53.954 54.000 0.098 0.000 0.746 79 D CB 0.045 40.932 40.800 0.146 0.000 1.278 79 D HN -0.092 nan 8.370 nan 0.000 0.544 80 R N -0.062 120.432 120.500 -0.009 0.000 2.236 80 R HA 0.172 4.512 4.340 -0.000 0.000 0.208 80 R C 1.855 178.070 176.300 -0.141 0.000 1.036 80 R CA 1.429 57.503 56.100 -0.043 0.000 1.001 80 R CB -0.077 30.175 30.300 -0.079 0.000 0.896 80 R HN 0.257 nan 8.270 nan 0.000 0.464 81 G N -0.601 108.102 108.800 -0.163 0.000 2.813 81 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.209 81 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.209 81 G C 0.127 174.766 174.900 -0.434 0.000 1.150 81 G CA -0.186 44.758 45.100 -0.259 0.000 0.785 81 G HN 0.202 nan 8.290 nan 0.000 0.535 82 N N 0.716 119.200 118.700 -0.359 0.000 2.485 82 N HA 0.202 4.942 4.740 -0.000 0.000 0.243 82 N C -1.069 174.113 175.510 -0.546 0.000 0.987 82 N CA -0.527 52.281 53.050 -0.404 0.000 0.940 82 N CB 0.295 38.643 38.487 -0.232 0.000 1.122 82 N HN 0.283 nan 8.380 nan 0.000 0.509 83 H N 2.132 121.036 119.070 -0.277 0.000 2.548 83 H HA 0.240 4.796 4.556 -0.000 0.000 0.331 83 H C -0.245 174.889 175.328 -0.322 0.000 1.093 83 H CA -0.159 55.763 56.048 -0.210 0.000 1.367 83 H CB 0.821 30.533 29.762 -0.084 0.000 1.455 83 H HN 0.421 nan 8.280 nan 0.000 0.519 84 H N 2.817 121.998 119.070 0.184 0.000 2.418 84 H HA 0.129 4.684 4.556 -0.000 0.000 0.238 84 H C -0.339 175.073 175.328 0.141 0.000 1.403 84 H CA -0.580 55.559 56.048 0.151 0.000 1.419 84 H CB -0.025 29.832 29.762 0.158 0.000 1.463 84 H HN 0.713 nan 8.280 nan 0.000 0.515 85 E N 1.191 121.456 120.200 0.108 0.000 2.384 85 E HA 0.019 4.369 4.350 -0.000 0.000 0.266 85 E C 0.519 177.111 176.600 -0.013 0.000 1.012 85 E CA 0.019 56.362 56.400 -0.095 0.000 0.901 85 E CB 0.404 30.021 29.700 -0.138 0.000 0.967 85 E HN 0.527 nan 8.360 nan 0.000 0.435 86 F N 0.999 120.985 119.950 0.061 0.000 2.724 86 F HA 0.366 4.893 4.527 -0.000 0.000 0.306 86 F C 0.153 175.998 175.800 0.076 0.000 1.100 86 F CA -0.617 57.449 58.000 0.109 0.000 1.255 86 F CB 0.532 39.667 39.000 0.225 0.000 1.072 86 F HN 0.245 nan 8.300 nan 0.000 0.589 87 V N 0.809 120.516 119.914 -0.345 0.000 2.623 87 V HA 0.731 4.851 4.120 -0.000 0.000 0.304 87 V C -1.306 174.650 176.094 -0.229 0.000 1.054 87 V CA -0.305 61.919 62.300 -0.126 0.000 0.882 87 V CB 1.888 33.756 31.823 0.075 0.000 1.002 87 V HN 0.202 nan 8.190 nan 0.000 0.424 88 S N 7.592 123.210 115.700 -0.137 0.000 2.672 88 S HA 0.715 5.185 4.470 -0.000 0.000 0.291 88 S C -1.002 173.522 174.600 -0.126 0.000 1.145 88 S CA -0.497 57.595 58.200 -0.180 0.000 1.013 88 S CB 1.310 64.416 63.200 -0.157 0.000 1.017 88 S HN 0.699 nan 8.310 nan 0.000 0.487 89 L N 2.626 123.735 121.223 -0.191 0.000 2.346 89 L HA 0.810 5.150 4.340 -0.000 0.000 0.276 89 L C -0.965 175.847 176.870 -0.097 0.000 1.006 89 L CA -1.091 53.646 54.840 -0.171 0.000 0.817 89 L CB 1.771 43.599 42.059 -0.385 0.000 1.272 89 L HN 0.304 nan 8.230 nan 0.000 0.421 90 V N 2.109 122.089 119.914 0.110 0.000 2.443 90 V HA 0.417 4.537 4.120 -0.000 0.000 0.293 90 V C -0.456 175.764 176.094 0.210 0.000 1.021 90 V CA -0.657 61.730 62.300 0.144 0.000 0.848 90 V CB 1.800 33.646 31.823 0.039 0.000 0.998 90 V HN 0.585 nan 8.190 nan 0.000 0.424 91 K N 3.256 123.777 120.400 0.202 0.000 2.425 91 K HA 0.443 4.763 4.320 -0.000 0.000 0.259 91 K C -0.675 175.907 176.600 -0.030 0.000 0.978 91 K CA -0.355 55.949 56.287 0.028 0.000 0.883 91 K CB 0.760 33.151 32.500 -0.181 0.000 1.110 91 K HN 0.607 nan 8.250 nan 0.000 0.436 92 D N 4.905 125.287 120.400 -0.030 0.000 2.348 92 D HA 0.079 4.718 4.640 -0.000 0.000 0.253 92 D C 0.742 176.989 176.300 -0.089 0.000 1.161 92 D CA 0.084 54.048 54.000 -0.061 0.000 0.876 92 D CB 1.103 41.880 40.800 -0.037 0.000 1.160 92 D HN 0.513 nan 8.370 nan 0.000 0.459 93 L N 0.619 121.741 121.223 -0.168 0.000 2.575 93 L HA 0.323 4.663 4.340 -0.000 0.000 0.228 93 L C 0.753 177.435 176.870 -0.313 0.000 1.075 93 L CA 0.178 54.877 54.840 -0.236 0.000 0.867 93 L CB 0.295 42.123 42.059 -0.384 0.000 1.097 93 L HN 0.323 nan 8.230 nan 0.000 0.485 94 A N 0.758 123.406 122.820 -0.287 0.000 2.517 94 A HA 0.579 4.899 4.320 -0.000 0.000 0.297 94 A C -0.473 177.097 177.584 -0.022 0.000 1.050 94 A CA -0.759 51.190 52.037 -0.146 0.000 0.694 94 A CB 1.107 19.962 19.000 -0.242 0.000 1.277 94 A HN 0.210 nan 8.150 nan 0.000 0.400 95 R N 1.655 122.178 120.500 0.039 0.000 2.726 95 R HA 0.525 4.865 4.340 -0.000 0.000 0.272 95 R C -2.474 173.881 176.300 0.093 0.000 1.097 95 R CA -1.117 55.012 56.100 0.047 0.000 1.198 95 R CB -0.462 29.856 30.300 0.029 0.000 1.114 95 R HN 0.327 nan 8.270 nan 0.000 0.550 96 P HA 0.093 nan 4.420 nan 0.000 0.267 96 P C -0.130 177.070 177.300 -0.167 0.000 1.201 96 P CA 0.428 63.505 63.100 -0.037 0.000 0.775 96 P CB 0.830 32.508 31.700 -0.037 0.000 0.854 97 G N 0.505 109.026 108.800 -0.465 0.000 2.600 97 G HA2 0.187 4.147 3.960 -0.000 0.000 0.103 97 G HA3 0.187 4.147 3.960 -0.000 0.000 0.103 97 G C -1.607 173.001 174.900 -0.487 0.000 1.090 97 G CA -0.279 44.610 45.100 -0.353 0.000 1.090 97 G HN 0.567 nan 8.290 nan 0.000 0.500 98 E N -0.547 119.502 120.200 -0.252 0.000 2.321 98 E HA 0.616 4.966 4.350 -0.000 0.000 0.278 98 E C -1.691 174.973 176.600 0.106 0.000 0.902 98 E CA -0.665 55.691 56.400 -0.073 0.000 0.758 98 E CB 2.413 32.093 29.700 -0.032 0.000 1.213 98 E HN 0.361 nan 8.360 nan 0.000 0.426 99 I N 3.272 123.946 120.570 0.173 0.000 2.382 99 I HA 0.155 4.325 4.170 -0.000 0.000 0.286 99 I C 1.049 177.229 176.117 0.105 0.000 1.002 99 I CA -0.126 61.282 61.300 0.180 0.000 1.135 99 I CB 1.773 39.917 38.000 0.239 0.000 1.288 99 I HN 0.637 nan 8.210 nan 0.000 0.448 100 T N 1.595 116.194 114.554 0.075 0.000 3.086 100 T HA 0.180 4.530 4.350 -0.000 0.000 0.250 100 T C 0.353 175.077 174.700 0.040 0.000 1.074 100 T CA 0.046 62.175 62.100 0.048 0.000 0.988 100 T CB 0.192 69.081 68.868 0.034 0.000 0.988 100 T HN 0.572 nan 8.240 nan 0.000 0.530 101 Q N 0.540 120.366 119.800 0.043 0.000 2.353 101 Q HA 0.469 4.809 4.340 -0.000 0.000 0.275 101 Q C -1.455 174.556 176.000 0.019 0.000 1.029 101 Q CA -0.516 55.301 55.803 0.023 0.000 0.848 101 Q CB 2.162 30.906 28.738 0.010 0.000 1.390 101 Q HN 0.177 nan 8.270 nan 0.000 0.401 102 S N 3.194 118.900 115.700 0.009 0.000 2.544 102 S HA 0.081 4.551 4.470 -0.000 0.000 0.290 102 S C -0.679 173.898 174.600 -0.038 0.000 1.276 102 S CA 0.256 58.456 58.200 0.001 0.000 1.075 102 S CB 0.095 63.296 63.200 0.002 0.000 0.849 102 S HN 0.493 nan 8.310 nan 0.000 0.494 103 Q N 1.288 121.048 119.800 -0.067 0.000 2.590 103 Q HA 0.817 5.157 4.340 -0.000 0.000 0.295 103 Q C -1.521 174.343 176.000 -0.226 0.000 0.973 103 Q CA -1.353 54.338 55.803 -0.186 0.000 0.768 103 Q CB 1.747 30.301 28.738 -0.306 0.000 1.479 103 Q HN 0.554 nan 8.270 nan 0.000 0.419 104 A N 0.768 123.393 122.820 -0.325 0.000 2.354 104 A HA 0.872 5.192 4.320 -0.000 0.000 0.321 104 A C -1.607 175.707 177.584 -0.450 0.000 1.125 104 A CA -0.654 51.253 52.037 -0.217 0.000 0.799 104 A CB 1.038 19.987 19.000 -0.085 0.000 1.293 104 A HN 0.527 nan 8.150 nan 0.000 0.452 105 F N 0.782 120.762 119.950 0.050 0.000 2.518 105 F HA 0.333 4.860 4.527 -0.000 0.000 0.323 105 F C -0.301 175.553 175.800 0.090 0.000 1.129 105 F CA -0.557 57.477 58.000 0.055 0.000 0.920 105 F CB 1.997 41.029 39.000 0.052 0.000 1.160 105 F HN 0.461 nan 8.300 nan 0.000 0.440 106 D N 3.220 123.736 120.400 0.192 0.000 2.372 106 D HA 0.353 4.993 4.640 -0.000 0.000 0.243 106 D C -0.566 175.824 176.300 0.150 0.000 1.121 106 D CA 0.541 54.586 54.000 0.075 0.000 0.898 106 D CB 0.811 41.610 40.800 -0.002 0.000 1.202 106 D HN 0.321 nan 8.370 nan 0.000 0.428 107 F N -1.118 118.801 119.950 -0.052 0.000 2.613 107 F HA 0.608 5.135 4.527 -0.000 0.000 0.310 107 F C -0.898 174.782 175.800 -0.200 0.000 1.085 107 F CA -1.069 56.831 58.000 -0.167 0.000 0.945 107 F CB 1.703 40.568 39.000 -0.224 0.000 1.298 107 F HN 0.149 nan 8.300 nan 0.000 0.455 108 E N 2.524 122.644 120.200 -0.134 0.000 2.287 108 E HA 0.441 4.791 4.350 -0.000 0.000 0.274 108 E C -2.344 174.139 176.600 -0.195 0.000 0.896 108 E CA -0.636 55.676 56.400 -0.146 0.000 0.788 108 E CB 1.535 31.165 29.700 -0.117 0.000 1.244 108 E HN 0.603 nan 8.360 nan 0.000 0.408 109 F N 2.552 122.561 119.950 0.099 0.000 2.388 109 F HA 0.301 4.827 4.527 -0.000 0.000 0.358 109 F C 0.783 176.557 175.800 -0.043 0.000 1.122 109 F CA -0.425 57.585 58.000 0.018 0.000 1.056 109 F CB 1.878 40.851 39.000 -0.046 0.000 1.155 109 F HN 0.271 nan 8.300 nan 0.000 0.461 110 T N -0.774 113.861 114.554 0.135 0.000 2.944 110 T HA 0.310 4.660 4.350 -0.000 0.000 0.284 110 T C 0.018 174.759 174.700 0.068 0.000 1.010 110 T CA -0.498 61.614 62.100 0.021 0.000 1.025 110 T CB 0.860 69.712 68.868 -0.028 0.000 1.079 110 T HN 0.719 nan 8.240 nan 0.000 0.516 111 H N -1.229 117.846 119.070 0.009 0.000 2.713 111 H HA -0.113 4.443 4.556 -0.000 0.000 0.311 111 H C -0.398 174.909 175.328 -0.035 0.000 1.175 111 H CA 0.405 56.451 56.048 -0.002 0.000 1.143 111 H CB -2.127 27.640 29.762 0.008 0.000 1.434 111 H HN 0.537 nan 8.280 nan 0.000 0.418 112 V N 1.058 120.958 119.914 -0.023 0.000 2.439 112 V HA 0.003 4.123 4.120 -0.000 0.000 0.271 112 V C 1.202 177.248 176.094 -0.081 0.000 1.040 112 V CA 0.099 62.304 62.300 -0.157 0.000 1.002 112 V CB 1.308 32.823 31.823 -0.514 0.000 1.000 112 V HN 0.331 nan 8.190 nan 0.000 0.477 113 E N 5.337 125.534 120.200 -0.005 0.000 2.351 113 E HA 0.151 4.501 4.350 -0.000 0.000 0.266 113 E C -0.329 176.364 176.600 0.155 0.000 1.031 113 E CA -0.075 56.364 56.400 0.066 0.000 0.911 113 E CB 0.379 30.128 29.700 0.082 0.000 0.986 113 E HN 0.593 nan 8.360 nan 0.000 0.446 114 K N 6.007 126.494 120.400 0.145 0.000 2.827 114 K HA 0.205 4.525 4.320 -0.000 0.000 0.186 114 K C -2.194 174.498 176.600 0.154 0.000 1.093 114 K CA -1.404 55.037 56.287 0.258 0.000 0.993 114 K CB 1.568 34.056 32.500 -0.021 0.000 1.199 114 K HN 0.327 nan 8.250 nan 0.000 0.598 115 P HA -0.066 nan 4.420 nan 0.000 0.236 115 P C -0.693 176.352 177.300 -0.425 0.000 1.177 115 P CA 0.710 63.571 63.100 -0.398 0.000 0.773 115 P CB 0.085 31.269 31.700 -0.861 0.000 0.878 116 Y N -0.794 119.633 120.300 0.211 0.000 2.492 116 Y HA 0.414 4.964 4.550 -0.000 0.000 0.346 116 Y C 0.528 176.638 175.900 0.351 0.000 0.997 116 Y CA -2.201 55.994 58.100 0.159 0.000 1.025 116 Y CB 0.988 39.414 38.460 -0.057 0.000 1.263 116 Y HN -0.246 nan 8.280 nan 0.000 0.454 117 E N 1.328 121.803 120.200 0.459 0.000 2.360 117 E HA 0.292 4.641 4.350 -0.000 0.000 0.269 117 E C -0.465 176.457 176.600 0.537 0.000 1.022 117 E CA -0.220 56.449 56.400 0.448 0.000 0.887 117 E CB 0.669 30.588 29.700 0.364 0.000 0.990 117 E HN 0.644 nan 8.360 nan 0.000 0.426 118 S N 2.792 118.814 115.700 0.537 0.000 2.561 118 S HA -0.015 4.455 4.470 -0.000 0.000 0.294 118 S C -0.937 174.002 174.600 0.566 0.000 1.294 118 S CA 0.323 58.820 58.200 0.495 0.000 1.055 118 S CB 0.055 63.415 63.200 0.266 0.000 0.819 118 S HN 0.485 nan 8.310 nan 0.000 0.503 119 Y N 1.227 121.740 120.300 0.355 0.000 2.399 119 Y HA 0.313 4.862 4.550 -0.000 0.000 0.327 119 Y C -0.844 175.167 175.900 0.185 0.000 1.111 119 Y CA -0.578 57.697 58.100 0.291 0.000 1.047 119 Y CB 1.313 39.931 38.460 0.263 0.000 1.259 119 Y HN 0.538 nan 8.280 nan 0.000 0.434 120 T N 5.714 120.033 114.554 -0.392 0.000 2.821 120 T HA 0.635 4.985 4.350 -0.000 0.000 0.307 120 T C 0.278 174.466 174.700 -0.854 0.000 1.034 120 T CA -0.121 61.705 62.100 -0.456 0.000 0.953 120 T CB 0.725 69.489 68.868 -0.173 0.000 0.968 120 T HN 0.887 nan 8.240 nan 0.000 0.462 121 G N 1.365 109.667 108.800 -0.830 0.000 2.971 121 G HA2 0.369 4.329 3.960 -0.000 0.000 0.235 121 G HA3 0.369 4.329 3.960 -0.000 0.000 0.235 121 G C 0.495 175.240 174.900 -0.258 0.000 1.351 121 G CA -0.541 44.191 45.100 -0.613 0.000 1.039 121 G HN 0.588 nan 8.290 nan 0.000 0.563 122 Q N -0.880 118.828 119.800 -0.152 0.000 2.165 122 Q HA 0.082 4.422 4.340 -0.000 0.000 0.197 122 Q C 1.302 177.197 176.000 -0.176 0.000 0.952 122 Q CA 1.058 56.821 55.803 -0.066 0.000 0.848 122 Q CB 0.318 29.058 28.738 0.005 0.000 0.931 122 Q HN 0.565 nan 8.270 nan 0.000 0.470 123 N N -0.276 118.193 118.700 -0.385 0.000 2.159 123 N HA 0.136 4.876 4.740 -0.000 0.000 0.217 123 N C -1.072 173.856 175.510 -0.971 0.000 1.223 123 N CA -0.151 52.589 53.050 -0.517 0.000 0.896 123 N CB 1.758 40.171 38.487 -0.123 0.000 1.064 123 N HN -0.077 nan 8.380 nan 0.000 0.518 124 V N -0.946 118.295 119.914 -1.122 0.000 3.087 124 V HA 0.497 4.617 4.120 -0.000 0.000 0.306 124 V C -0.907 174.771 176.094 -0.694 0.000 1.187 124 V CA -1.098 60.689 62.300 -0.855 0.000 0.999 124 V CB 2.458 33.859 31.823 -0.703 0.000 1.049 124 V HN -0.099 nan 8.190 nan 0.000 0.431 125 K N 2.094 122.324 120.400 -0.284 0.000 2.427 125 K HA 0.747 5.067 4.320 -0.000 0.000 0.252 125 K C -1.954 174.639 176.600 -0.011 0.000 0.931 125 K CA -0.785 55.457 56.287 -0.074 0.000 0.793 125 K CB 2.796 35.389 32.500 0.155 0.000 1.211 125 K HN 0.854 nan 8.250 nan 0.000 0.426 126 L N 5.552 126.825 121.223 0.084 0.000 2.305 126 L HA 0.560 4.900 4.340 -0.000 0.000 0.284 126 L C -0.933 176.069 176.870 0.220 0.000 1.013 126 L CA -0.463 54.508 54.840 0.219 0.000 0.819 126 L CB 0.609 42.890 42.059 0.370 0.000 1.227 126 L HN 0.758 nan 8.230 nan 0.000 0.417 127 R N 3.023 123.606 120.500 0.139 0.000 2.771 127 R HA 0.530 4.870 4.340 -0.000 0.000 0.274 127 R C -2.013 174.274 176.300 -0.022 0.000 0.987 127 R CA -0.828 55.342 56.100 0.116 0.000 0.908 127 R CB 1.374 31.730 30.300 0.094 0.000 1.213 127 R HN 0.439 nan 8.270 nan 0.000 0.468 128 Y N 1.520 121.846 120.300 0.044 0.000 2.509 128 Y HA 0.682 5.232 4.550 -0.000 0.000 0.341 128 Y C -0.402 175.427 175.900 -0.119 0.000 1.038 128 Y CA -0.610 57.371 58.100 -0.198 0.000 1.089 128 Y CB 2.070 40.410 38.460 -0.199 0.000 1.241 128 Y HN 0.662 nan 8.280 nan 0.000 0.468 129 F N -0.848 118.866 119.950 -0.393 0.000 2.719 129 F HA 0.672 5.199 4.527 -0.000 0.000 0.309 129 F C -2.501 173.069 175.800 -0.383 0.000 1.138 129 F CA -1.488 56.340 58.000 -0.286 0.000 0.943 129 F CB 0.913 39.800 39.000 -0.189 0.000 1.304 129 F HN 0.225 nan 8.300 nan 0.000 0.445 130 L N 2.688 123.913 121.223 0.003 0.000 2.295 130 L HA 0.639 4.979 4.340 -0.000 0.000 0.285 130 L C -0.337 176.607 176.870 0.124 0.000 1.035 130 L CA -0.683 54.145 54.840 -0.020 0.000 0.806 130 L CB 1.846 43.963 42.059 0.097 0.000 1.214 130 L HN 0.771 nan 8.230 nan 0.000 0.426 131 R N 3.013 123.536 120.500 0.039 0.000 2.409 131 R HA 0.677 5.016 4.340 -0.000 0.000 0.313 131 R C -1.040 175.255 176.300 -0.009 0.000 0.953 131 R CA -0.461 55.693 56.100 0.090 0.000 0.849 131 R CB 1.563 31.971 30.300 0.179 0.000 1.171 131 R HN 0.703 nan 8.270 nan 0.000 0.458 132 A N 3.212 126.028 122.820 -0.007 0.000 2.289 132 A HA 0.505 4.825 4.320 -0.000 0.000 0.298 132 A C -0.705 176.861 177.584 -0.031 0.000 1.208 132 A CA -0.272 51.742 52.037 -0.038 0.000 0.845 132 A CB 1.241 20.234 19.000 -0.011 0.000 1.125 132 A HN 0.676 nan 8.150 nan 0.000 0.517 133 T N 3.294 117.815 114.554 -0.055 0.000 2.881 133 T HA 0.477 4.827 4.350 -0.000 0.000 0.291 133 T C -0.425 174.228 174.700 -0.079 0.000 0.990 133 T CA -0.022 62.048 62.100 -0.050 0.000 0.976 133 T CB 0.690 69.534 68.868 -0.040 0.000 0.970 133 T HN 0.464 nan 8.240 nan 0.000 0.438 134 I N 2.805 123.335 120.570 -0.067 0.000 2.307 134 I HA 0.259 4.429 4.170 -0.000 0.000 0.289 134 I C 0.491 176.593 176.117 -0.026 0.000 1.021 134 I CA -0.512 60.736 61.300 -0.087 0.000 1.224 134 I CB 1.170 39.122 38.000 -0.080 0.000 1.376 134 I HN 0.516 nan 8.210 nan 0.000 0.470 135 S N 7.199 122.894 115.700 -0.007 0.000 2.531 135 S HA 0.421 4.890 4.470 -0.000 0.000 0.279 135 S C 0.007 174.641 174.600 0.057 0.000 1.305 135 S CA -0.510 57.703 58.200 0.023 0.000 1.058 135 S CB 0.485 63.700 63.200 0.026 0.000 0.899 135 S HN 0.509 nan 8.310 nan 0.000 0.493 136 R N 1.296 121.820 120.500 0.039 0.000 2.854 136 R HA 0.441 4.781 4.340 -0.000 0.000 0.271 136 R C 0.861 177.176 176.300 0.025 0.000 0.994 136 R CA -1.081 55.045 56.100 0.043 0.000 0.945 136 R CB 1.026 31.351 30.300 0.041 0.000 1.194 136 R HN 0.427 nan 8.270 nan 0.000 0.476 137 R N 0.704 121.217 120.500 0.021 0.000 2.096 137 R HA -0.149 4.191 4.340 -0.000 0.000 0.240 137 R C 1.799 178.105 176.300 0.010 0.000 1.139 137 R CA 1.725 57.833 56.100 0.012 0.000 0.952 137 R CB -0.525 29.780 30.300 0.008 0.000 0.854 137 R HN 0.523 nan 8.270 nan 0.000 0.436 138 L N 0.256 121.486 121.223 0.012 0.000 1.913 138 L HA -0.080 4.260 4.340 -0.000 0.000 0.215 138 L C 0.666 177.540 176.870 0.008 0.000 1.117 138 L CA 1.013 55.859 54.840 0.009 0.000 0.798 138 L CB -0.227 41.838 42.059 0.010 0.000 0.893 138 L HN 0.156 nan 8.230 nan 0.000 0.440 139 N N 0.326 119.031 118.700 0.009 0.000 2.372 139 N HA 0.185 4.925 4.740 -0.000 0.000 0.285 139 N C -1.527 173.989 175.510 0.009 0.000 1.008 139 N CA -0.649 52.405 53.050 0.007 0.000 0.880 139 N CB 1.596 40.085 38.487 0.004 0.000 1.239 139 N HN 0.136 nan 8.380 nan 0.000 0.484 140 D N 0.940 121.344 120.400 0.006 0.000 2.423 140 D HA 0.056 4.696 4.640 -0.000 0.000 0.238 140 D C 0.090 176.390 176.300 0.002 0.000 1.142 140 D CA 0.169 54.171 54.000 0.004 0.000 0.884 140 D CB 1.281 42.080 40.800 -0.002 0.000 1.199 140 D HN 0.080 nan 8.370 nan 0.000 0.438 141 V N 2.395 122.310 119.914 0.001 0.000 2.368 141 V HA 0.216 4.335 4.120 -0.000 0.000 0.266 141 V C 0.253 176.343 176.094 -0.007 0.000 1.045 141 V CA -0.578 61.722 62.300 -0.000 0.000 0.899 141 V CB 1.213 33.039 31.823 0.005 0.000 1.006 141 V HN 0.198 nan 8.190 nan 0.000 0.470 142 V N 5.228 125.137 119.914 -0.007 0.000 2.448 142 V HA 0.585 4.705 4.120 -0.000 0.000 0.295 142 V C -0.174 175.916 176.094 -0.005 0.000 1.025 142 V CA -0.839 61.455 62.300 -0.010 0.000 0.859 142 V CB 1.837 33.649 31.823 -0.018 0.000 0.988 142 V HN 0.932 nan 8.190 nan 0.000 0.431 143 K N 4.011 124.414 120.400 0.005 0.000 2.463 143 K HA 0.629 4.949 4.320 -0.000 0.000 0.255 143 K C -0.520 176.099 176.600 0.031 0.000 0.942 143 K CA -0.368 55.930 56.287 0.018 0.000 0.814 143 K CB 1.901 34.423 32.500 0.036 0.000 1.122 143 K HN 0.752 nan 8.250 nan 0.000 0.425 147 I N -1.560 119.113 120.570 0.173 0.000 2.846 147 I HA 0.864 5.034 4.170 -0.000 0.000 0.307 147 I C -1.250 174.924 176.117 0.095 0.000 1.053 147 I CA -0.877 60.567 61.300 0.239 0.000 1.050 147 I CB 1.908 40.065 38.000 0.262 0.000 1.239 147 I HN 0.129 nan 8.210 nan 0.000 0.439 148 V N 4.403 124.377 119.914 0.100 0.000 2.459 148 V HA 0.549 4.669 4.120 -0.000 0.000 0.295 148 V C -0.239 175.810 176.094 -0.075 0.000 1.029 148 V CA -0.672 61.600 62.300 -0.047 0.000 0.874 148 V CB 1.767 33.520 31.823 -0.117 0.000 0.985 148 V HN 0.620 nan 8.190 nan 0.000 0.438 149 V N 4.805 124.680 119.914 -0.064 0.000 2.459 149 V HA 0.493 4.613 4.120 -0.000 0.000 0.295 149 V C -0.404 175.748 176.094 0.098 0.000 1.029 149 V CA -0.596 61.628 62.300 -0.127 0.000 0.874 149 V CB 1.501 33.127 31.823 -0.330 0.000 0.985 149 V HN 0.900 nan 8.190 nan 0.000 0.438 150 H N 1.515 120.520 119.070 -0.109 0.000 2.573 150 H HA 0.567 5.122 4.556 -0.000 0.000 0.351 150 H C -0.611 174.823 175.328 0.178 0.000 1.163 150 H CA -0.796 55.286 56.048 0.057 0.000 1.205 150 H CB 2.078 31.884 29.762 0.074 0.000 1.605 150 H HN 0.555 nan 8.280 nan 0.000 0.525 151 T N 3.907 118.680 114.554 0.365 0.000 2.791 151 T HA 0.296 4.646 4.350 -0.000 0.000 0.288 151 T C -0.009 174.875 174.700 0.307 0.000 0.999 151 T CA -0.736 61.550 62.100 0.311 0.000 0.952 151 T CB 0.326 69.347 68.868 0.255 0.000 0.938 151 T HN 0.216 nan 8.240 nan 0.000 0.444 152 L N 2.501 123.903 121.223 0.298 0.000 2.379 152 L HA 0.709 5.049 4.340 -0.000 0.000 0.269 152 L C 0.468 177.470 176.870 0.220 0.000 1.084 152 L CA -0.642 54.356 54.840 0.262 0.000 0.802 152 L CB 1.124 43.300 42.059 0.195 0.000 1.175 152 L HN 0.600 nan 8.230 nan 0.000 0.448 153 S N -0.658 115.216 115.700 0.290 0.000 2.697 153 S HA 0.781 5.251 4.470 -0.000 0.000 0.289 153 S C -0.565 174.089 174.600 0.089 0.000 1.149 153 S CA -0.845 57.433 58.200 0.131 0.000 0.850 153 S CB 2.158 65.440 63.200 0.137 0.000 1.151 153 S HN 0.720 nan 8.310 nan 0.000 0.491 154 T N -0.739 113.645 114.554 -0.282 0.000 2.893 154 T HA 0.755 5.104 4.350 -0.000 0.000 0.293 154 T C -1.640 172.566 174.700 -0.823 0.000 1.027 154 T CA -0.497 61.380 62.100 -0.373 0.000 0.988 154 T CB 0.782 69.551 68.868 -0.166 0.000 1.043 154 T HN 0.510 nan 8.240 nan 0.000 0.461 155 Y N 1.523 121.332 120.300 -0.818 0.000 2.499 155 Y HA 0.476 5.026 4.550 -0.000 0.000 0.347 155 Y C -1.470 174.244 175.900 -0.310 0.000 0.987 155 Y CA -1.929 55.785 58.100 -0.643 0.000 1.044 155 Y CB 1.607 39.487 38.460 -0.968 0.000 1.245 155 Y HN 0.488 nan 8.280 nan 0.000 0.461 156 P HA -0.262 nan 4.420 nan 0.000 0.220 156 P C -0.895 176.410 177.300 0.008 0.000 0.849 156 P CA 1.767 64.850 63.100 -0.027 0.000 1.048 156 P CB 0.133 31.825 31.700 -0.014 0.000 0.727 157 E N -1.605 118.616 120.200 0.036 0.000 2.293 157 E HA 0.632 4.982 4.350 -0.000 0.000 0.270 157 E C -0.571 176.035 176.600 0.011 0.000 0.879 157 E CA -0.700 55.710 56.400 0.017 0.000 0.756 157 E CB 1.050 30.759 29.700 0.016 0.000 1.208 157 E HN -0.010 nan 8.360 nan 0.000 0.428 158 L N 1.157 122.373 121.223 -0.011 0.000 2.347 158 L HA 0.456 4.795 4.340 -0.000 0.000 0.268 158 L C -0.039 176.814 176.870 -0.029 0.000 1.019 158 L CA -1.341 53.492 54.840 -0.013 0.000 0.806 158 L CB 0.925 42.975 42.059 -0.014 0.000 1.339 158 L HN 0.574 nan 8.230 nan 0.000 0.463 159 N N 1.575 120.260 118.700 -0.026 0.000 2.605 159 N HA 0.001 4.740 4.740 -0.000 0.000 0.282 159 N C -0.436 175.043 175.510 -0.053 0.000 1.206 159 N CA 0.054 53.083 53.050 -0.035 0.000 1.074 159 N CB 0.224 38.697 38.487 -0.022 0.000 1.434 159 N HN 0.408 nan 8.380 nan 0.000 0.506 160 S N -0.001 115.654 115.700 -0.075 0.000 2.653 160 S HA 0.239 4.709 4.470 -0.000 0.000 0.272 160 S C 0.214 174.732 174.600 -0.136 0.000 1.221 160 S CA -0.877 57.268 58.200 -0.093 0.000 1.149 160 S CB 0.624 63.774 63.200 -0.084 0.000 1.029 160 S HN 0.378 nan 8.310 nan 0.000 0.481 161 S N 4.967 120.582 115.700 -0.142 0.000 2.579 161 S HA 0.513 4.982 4.470 -0.000 0.000 0.275 161 S C 0.160 174.588 174.600 -0.287 0.000 1.345 161 S CA -0.523 57.553 58.200 -0.207 0.000 1.031 161 S CB 0.012 63.117 63.200 -0.158 0.000 0.892 161 S HN 0.679 nan 8.310 nan 0.000 0.529 162 I N 1.869 122.139 120.570 -0.499 0.000 2.493 162 I HA 0.535 4.705 4.170 -0.000 0.000 0.298 162 I C 0.450 176.238 176.117 -0.550 0.000 0.998 162 I CA -0.677 60.276 61.300 -0.579 0.000 1.137 162 I CB 1.475 38.937 38.000 -0.897 0.000 1.310 162 I HN 0.799 nan 8.210 nan 0.000 0.445 166 V N 1.172 121.201 119.914 0.192 0.000 2.347 166 V HA 0.652 4.772 4.120 -0.000 0.000 0.280 166 V C 0.345 176.513 176.094 0.125 0.000 1.021 166 V CA -0.223 62.167 62.300 0.150 0.000 0.847 166 V CB 1.494 33.400 31.823 0.137 0.000 0.990 166 V HN 0.705 nan 8.190 nan 0.000 0.444 167 G N 5.737 114.567 108.800 0.050 0.000 2.675 167 G HA2 0.700 4.660 3.960 -0.000 0.000 0.297 167 G HA3 0.700 4.660 3.960 -0.000 0.000 0.297 167 G C -0.913 173.981 174.900 -0.009 0.000 1.399 167 G CA -0.382 44.690 45.100 -0.047 0.000 0.981 167 G HN 0.610 nan 8.290 nan 0.000 0.519 168 I N 1.848 122.423 120.570 0.009 0.000 2.354 168 I HA 0.211 4.381 4.170 -0.000 0.000 0.286 168 I C 0.451 176.572 176.117 0.006 0.000 1.007 168 I CA -0.701 60.613 61.300 0.024 0.000 1.167 168 I CB 2.035 40.072 38.000 0.061 0.000 1.320 168 I HN 0.533 nan 8.210 nan 0.000 0.458 169 E N 6.757 126.953 120.200 -0.006 0.000 2.585 169 E HA -0.135 4.215 4.350 -0.000 0.000 0.252 169 E C -0.233 176.373 176.600 0.009 0.000 0.981 169 E CA 0.616 57.011 56.400 -0.009 0.000 0.943 169 E CB 0.259 29.953 29.700 -0.009 0.000 0.923 169 E HN 0.609 nan 8.360 nan 0.000 0.486 170 D N 2.044 122.453 120.400 0.014 0.000 3.077 170 D HA -0.209 4.431 4.640 -0.000 0.000 0.212 170 D C 0.048 176.365 176.300 0.028 0.000 1.125 170 D CA 1.096 55.109 54.000 0.022 0.000 0.970 170 D CB -1.473 39.337 40.800 0.017 0.000 1.110 170 D HN 0.468 nan 8.370 nan 0.000 0.419 171 C N -0.828 118.491 119.300 0.031 0.000 3.505 171 C HA 0.424 4.883 4.460 -0.000 0.000 0.571 171 C C -0.056 174.952 174.990 0.029 0.000 1.337 171 C CA -0.043 58.993 59.018 0.029 0.000 2.562 171 C CB 0.804 28.563 27.740 0.031 0.000 3.703 171 C HN 0.319 nan 8.230 nan 0.000 0.526 172 L N 0.703 121.953 121.223 0.045 0.000 2.641 172 L HA 0.471 4.811 4.340 -0.000 0.000 0.261 172 L C -1.288 175.663 176.870 0.136 0.000 0.926 172 L CA -0.101 54.773 54.840 0.057 0.000 0.917 172 L CB 1.049 43.095 42.059 -0.021 0.000 1.361 172 L HN 0.386 nan 8.230 nan 0.000 0.417 173 H N 5.641 124.739 119.070 0.047 0.000 3.177 173 H HA 0.627 5.183 4.556 -0.000 0.000 0.314 173 H C -1.430 173.953 175.328 0.092 0.000 1.059 173 H CA -0.594 55.490 56.048 0.059 0.000 1.515 173 H CB 1.087 30.878 29.762 0.048 0.000 1.672 173 H HN 0.556 nan 8.280 nan 0.000 0.514 174 I N 4.052 124.790 120.570 0.280 0.000 2.433 174 I HA 0.221 4.391 4.170 -0.000 0.000 0.292 174 I C -0.569 175.647 176.117 0.165 0.000 1.001 174 I CA -0.487 60.911 61.300 0.164 0.000 1.119 174 I CB 2.203 40.316 38.000 0.188 0.000 1.289 174 I HN 0.584 nan 8.210 nan 0.000 0.438 175 E N 6.087 126.337 120.200 0.082 0.000 2.224 175 E HA 0.336 4.686 4.350 -0.000 0.000 0.265 175 E C -1.856 174.891 176.600 0.244 0.000 0.878 175 E CA -0.656 55.839 56.400 0.158 0.000 0.759 175 E CB 1.973 31.714 29.700 0.068 0.000 1.164 175 E HN 0.404 nan 8.360 nan 0.000 0.414 176 F N 4.078 124.087 119.950 0.098 0.000 2.361 176 F HA 0.377 4.904 4.527 -0.000 0.000 0.364 176 F C -0.660 175.258 175.800 0.196 0.000 1.117 176 F CA -0.911 57.150 58.000 0.101 0.000 1.071 176 F CB 1.154 40.199 39.000 0.076 0.000 1.188 176 F HN 0.486 nan 8.300 nan 0.000 0.464 177 E N 6.543 126.677 120.200 -0.109 0.000 2.179 177 E HA 0.451 4.800 4.350 -0.000 0.000 0.275 177 E C -1.653 174.718 176.600 -0.383 0.000 0.945 177 E CA -0.603 55.664 56.400 -0.221 0.000 0.792 177 E CB 1.312 31.031 29.700 0.031 0.000 1.125 177 E HN 0.649 nan 8.360 nan 0.000 0.397 178 Y N 2.122 122.118 120.300 -0.506 0.000 2.644 178 Y HA 0.403 4.952 4.550 -0.000 0.000 0.338 178 Y C 0.525 176.341 175.900 -0.140 0.000 1.119 178 Y CA -1.023 56.859 58.100 -0.364 0.000 1.060 178 Y CB 0.502 38.664 38.460 -0.496 0.000 1.294 178 Y HN 0.437 nan 8.280 nan 0.000 0.472 179 N N 0.737 119.485 118.700 0.080 0.000 2.376 179 N HA 0.030 4.770 4.740 -0.000 0.000 0.177 179 N C -0.705 174.743 175.510 -0.104 0.000 1.024 179 N CA 0.526 53.569 53.050 -0.011 0.000 0.893 179 N CB 0.250 38.767 38.487 0.049 0.000 0.980 179 N HN 0.766 nan 8.380 nan 0.000 0.439 180 K N -0.640 119.691 120.400 -0.115 0.000 2.509 180 K HA 0.336 4.655 4.320 -0.000 0.000 0.266 180 K C -0.052 176.413 176.600 -0.225 0.000 0.987 180 K CA -0.571 55.514 56.287 -0.336 0.000 0.868 180 K CB 1.716 33.823 32.500 -0.655 0.000 1.421 180 K HN -0.010 nan 8.250 nan 0.000 0.444 181 S N -0.029 115.555 115.700 -0.193 0.000 2.575 181 S HA 0.097 4.567 4.470 -0.000 0.000 0.215 181 S C 0.028 174.590 174.600 -0.063 0.000 0.966 181 S CA -0.033 58.143 58.200 -0.039 0.000 0.911 181 S CB -0.208 62.957 63.200 -0.058 0.000 0.780 181 S HN 0.473 nan 8.310 nan 0.000 0.514 182 K N 0.244 120.494 120.400 -0.249 0.000 2.468 182 K HA 0.547 4.867 4.320 -0.000 0.000 0.252 182 K C -2.040 174.436 176.600 -0.207 0.000 0.932 182 K CA -0.532 55.677 56.287 -0.131 0.000 0.794 182 K CB 1.887 34.239 32.500 -0.245 0.000 1.241 182 K HN 0.182 nan 8.250 nan 0.000 0.428 183 Y N 0.477 120.834 120.300 0.095 0.000 2.492 183 Y HA 0.184 4.734 4.550 -0.000 0.000 0.346 183 Y C 0.304 175.885 175.900 -0.530 0.000 0.997 183 Y CA -1.005 57.011 58.100 -0.141 0.000 1.025 183 Y CB 1.645 39.996 38.460 -0.182 0.000 1.263 183 Y HN 0.728 nan 8.280 nan 0.000 0.454 184 H N 0.071 118.732 119.070 -0.680 0.000 2.509 184 H HA 0.389 4.945 4.556 -0.000 0.000 0.360 184 H C 0.267 175.356 175.328 -0.399 0.000 1.398 184 H CA -0.710 54.766 56.048 -0.954 0.000 1.429 184 H CB 0.762 29.753 29.762 -1.285 0.000 1.611 184 H HN 0.665 nan 8.280 nan 0.000 0.606 185 L N -0.817 120.292 121.223 -0.190 0.000 2.492 185 L HA 0.121 4.461 4.340 -0.000 0.000 0.223 185 L C 1.095 177.906 176.870 -0.098 0.000 1.132 185 L CA 0.856 55.612 54.840 -0.140 0.000 0.850 185 L CB -0.159 41.854 42.059 -0.077 0.000 0.966 185 L HN 0.649 nan 8.230 nan 0.000 0.454 186 K N -1.262 119.086 120.400 -0.086 0.000 2.469 186 K HA 0.134 4.453 4.320 -0.000 0.000 0.204 186 K C -0.069 176.451 176.600 -0.133 0.000 1.047 186 K CA -0.333 55.935 56.287 -0.030 0.000 1.072 186 K CB 0.694 33.244 32.500 0.083 0.000 0.863 186 K HN 0.004 nan 8.250 nan 0.000 0.530 187 D N 0.891 121.006 120.400 -0.476 0.000 2.369 187 D HA 0.095 4.734 4.640 -0.000 0.000 0.241 187 D C -0.550 175.624 176.300 -0.210 0.000 1.271 187 D CA 0.109 53.815 54.000 -0.489 0.000 0.942 187 D CB 1.103 41.504 40.800 -0.665 0.000 1.129 187 D HN -0.264 nan 8.370 nan 0.000 0.476 188 V N 2.101 121.921 119.914 -0.157 0.000 2.540 188 V HA 0.310 4.430 4.120 -0.000 0.000 0.302 188 V C 0.167 176.099 176.094 -0.270 0.000 1.035 188 V CA -0.765 61.372 62.300 -0.273 0.000 0.873 188 V CB 1.665 33.307 31.823 -0.302 0.000 0.992 188 V HN 0.347 nan 8.190 nan 0.000 0.428 189 I N 4.967 125.254 120.570 -0.472 0.000 2.322 189 I HA 0.253 4.423 4.170 -0.000 0.000 0.292 189 I C -0.394 175.590 176.117 -0.222 0.000 1.060 189 I CA -0.202 60.817 61.300 -0.468 0.000 1.309 189 I CB 1.074 38.680 38.000 -0.656 0.000 1.415 189 I HN 0.280 nan 8.210 nan 0.000 0.492 190 V N 6.341 126.234 119.914 -0.035 0.000 2.370 190 V HA 0.792 4.912 4.120 -0.000 0.000 0.283 190 V C 0.571 176.683 176.094 0.031 0.000 1.023 190 V CA -0.239 62.040 62.300 -0.036 0.000 0.857 190 V CB 1.149 32.965 31.823 -0.011 0.000 0.985 190 V HN 0.964 nan 8.190 nan 0.000 0.443 191 G N 3.881 112.696 108.800 0.026 0.000 2.721 191 G HA2 0.733 4.693 3.960 -0.000 0.000 0.296 191 G HA3 0.733 4.693 3.960 -0.000 0.000 0.296 191 G C -1.659 173.271 174.900 0.049 0.000 1.383 191 G CA -0.764 44.371 45.100 0.058 0.000 0.788 191 G HN 0.591 nan 8.290 nan 0.000 0.500 192 K N -0.131 120.293 120.400 0.041 0.000 2.525 192 K HA 0.492 4.812 4.320 -0.000 0.000 0.254 192 K C -1.028 175.483 176.600 -0.148 0.000 0.934 192 K CA -0.757 55.432 56.287 -0.164 0.000 0.802 192 K CB 1.744 33.984 32.500 -0.434 0.000 1.295 192 K HN 0.311 nan 8.250 nan 0.000 0.433 193 I N 4.774 125.197 120.570 -0.244 0.000 2.325 193 I HA 0.209 4.379 4.170 -0.000 0.000 0.291 193 I C -0.650 175.011 176.117 -0.759 0.000 1.019 193 I CA -0.398 60.709 61.300 -0.322 0.000 1.302 193 I CB 0.185 37.975 38.000 -0.351 0.000 1.401 193 I HN 0.552 nan 8.210 nan 0.000 0.485 194 Y N 5.547 125.589 120.300 -0.430 0.000 2.331 194 Y HA 0.415 4.965 4.550 -0.000 0.000 0.338 194 Y C -0.190 175.356 175.900 -0.590 0.000 0.992 194 Y CA -0.767 57.052 58.100 -0.468 0.000 1.121 194 Y CB 1.229 39.550 38.460 -0.231 0.000 1.184 194 Y HN 0.278 nan 8.280 nan 0.000 0.469 195 F N 4.119 124.135 119.950 0.110 0.000 2.406 195 F HA 0.286 4.812 4.527 -0.000 0.000 0.358 195 F C 0.587 176.403 175.800 0.027 0.000 1.161 195 F CA -0.589 57.440 58.000 0.049 0.000 1.185 195 F CB -0.009 39.008 39.000 0.028 0.000 1.421 195 F HN 0.504 nan 8.300 nan 0.000 0.576 196 L N 1.790 123.059 121.223 0.077 0.000 2.168 196 L HA 0.135 4.475 4.340 -0.000 0.000 0.203 196 L C 0.020 176.931 176.870 0.068 0.000 1.078 196 L CA 0.577 55.412 54.840 -0.008 0.000 0.780 196 L CB 0.044 41.943 42.059 -0.266 0.000 0.939 196 L HN 0.388 nan 8.230 nan 0.000 0.451 197 L N -0.344 120.949 121.223 0.117 0.000 2.470 197 L HA 0.489 4.829 4.340 -0.000 0.000 0.268 197 L C -1.132 175.802 176.870 0.107 0.000 0.964 197 L CA -0.284 54.624 54.840 0.114 0.000 0.839 197 L CB 2.017 44.154 42.059 0.131 0.000 1.276 197 L HN -0.314 nan 8.230 nan 0.000 0.403 198 V N 6.414 126.368 119.914 0.067 0.000 2.383 198 V HA 0.423 4.543 4.120 -0.000 0.000 0.261 198 V C 0.916 177.013 176.094 0.005 0.000 0.987 198 V CA -0.316 61.999 62.300 0.026 0.000 0.853 198 V CB 0.522 32.340 31.823 -0.009 0.000 1.095 198 V HN 0.813 nan 8.190 nan 0.000 0.461 199 R N 1.490 121.995 120.500 0.009 0.000 2.223 199 R HA 0.358 4.697 4.340 -0.000 0.000 0.198 199 R C 0.498 176.795 176.300 -0.005 0.000 0.984 199 R CA 0.350 56.453 56.100 0.005 0.000 1.018 199 R CB 0.515 30.824 30.300 0.015 0.000 0.945 199 R HN 0.443 nan 8.270 nan 0.000 0.479 200 I N 1.986 122.545 120.570 -0.019 0.000 2.519 200 I HA 0.021 4.190 4.170 -0.000 0.000 0.287 200 I C 0.284 176.378 176.117 -0.040 0.000 1.047 200 I CA -0.202 61.082 61.300 -0.027 0.000 1.381 200 I CB 0.764 38.725 38.000 -0.064 0.000 1.417 200 I HN -0.272 nan 8.210 nan 0.000 0.540 201 K N 6.639 127.027 120.400 -0.020 0.000 2.263 201 K HA 0.375 4.695 4.320 -0.000 0.000 0.282 201 K C -0.517 176.069 176.600 -0.023 0.000 1.089 201 K CA -0.484 55.788 56.287 -0.025 0.000 0.907 201 K CB 0.416 32.910 32.500 -0.010 0.000 1.148 201 K HN 0.340 nan 8.250 nan 0.000 0.470 202 I N 3.833 124.372 120.570 -0.052 0.000 2.428 202 I HA 0.096 4.266 4.170 -0.000 0.000 0.289 202 I C 1.565 177.674 176.117 -0.013 0.000 1.019 202 I CA 0.030 61.305 61.300 -0.043 0.000 1.351 202 I CB 1.292 39.240 38.000 -0.087 0.000 1.412 202 I HN 0.559 nan 8.210 nan 0.000 0.513 203 K N 4.505 124.927 120.400 0.037 0.000 2.365 203 K HA 0.113 4.432 4.320 -0.000 0.000 0.195 203 K C 0.337 177.012 176.600 0.125 0.000 1.079 203 K CA 0.165 56.486 56.287 0.056 0.000 0.979 203 K CB 0.526 33.059 32.500 0.056 0.000 0.929 203 K HN 0.625 nan 8.250 nan 0.000 0.523 207 I N 1.613 122.146 120.570 -0.061 0.000 2.436 207 I HA 0.399 4.569 4.170 -0.000 0.000 0.289 207 I C -1.061 175.008 176.117 -0.079 0.000 1.010 207 I CA -0.799 60.412 61.300 -0.149 0.000 1.098 207 I CB 1.644 39.421 38.000 -0.372 0.000 1.266 207 I HN 0.404 nan 8.210 nan 0.000 0.434 208 D N 6.614 126.961 120.400 -0.089 0.000 2.269 208 D HA 0.554 5.194 4.640 -0.000 0.000 0.244 208 D C -0.375 175.870 176.300 -0.091 0.000 0.992 208 D CA -0.260 53.692 54.000 -0.080 0.000 0.894 208 D CB 2.643 43.400 40.800 -0.072 0.000 1.248 208 D HN 0.246 nan 8.370 nan 0.000 0.468 209 I N 1.821 122.324 120.570 -0.111 0.000 2.312 209 I HA 0.230 4.400 4.170 -0.000 0.000 0.290 209 I C -0.260 175.857 176.117 -0.000 0.000 1.008 209 I CA -0.598 60.662 61.300 -0.065 0.000 1.226 209 I CB 0.953 38.867 38.000 -0.143 0.000 1.371 209 I HN 0.039 nan 8.210 nan 0.000 0.468 210 I N 6.458 127.076 120.570 0.079 0.000 2.354 210 I HA 0.301 4.471 4.170 -0.000 0.000 0.292 210 I C 0.057 176.254 176.117 0.135 0.000 0.989 210 I CA -0.720 60.628 61.300 0.080 0.000 1.188 210 I CB 1.455 39.477 38.000 0.036 0.000 1.342 210 I HN 0.577 nan 8.210 nan 0.000 0.457 211 K N 7.326 127.750 120.400 0.041 0.000 2.248 211 K HA 0.393 4.713 4.320 -0.000 0.000 0.281 211 K C -0.512 176.048 176.600 -0.066 0.000 1.054 211 K CA -0.514 55.674 56.287 -0.165 0.000 0.903 211 K CB 0.850 33.234 32.500 -0.193 0.000 1.077 211 K HN 0.554 nan 8.250 nan 0.000 0.474 212 R N 3.432 123.912 120.500 -0.034 0.000 2.343 212 R HA 0.154 4.494 4.340 -0.000 0.000 0.320 212 R C -0.742 175.571 176.300 0.021 0.000 0.956 212 R CA -0.631 55.489 56.100 0.033 0.000 0.836 212 R CB 1.644 31.997 30.300 0.088 0.000 1.151 212 R HN 0.623 nan 8.270 nan 0.000 0.450 213 E N 2.583 122.812 120.200 0.048 0.000 2.151 213 E HA 0.225 4.575 4.350 -0.000 0.000 0.275 213 E C -1.087 175.550 176.600 0.061 0.000 0.936 213 E CA -0.457 55.981 56.400 0.064 0.000 0.777 213 E CB 1.527 31.291 29.700 0.106 0.000 1.108 213 E HN 0.380 nan 8.360 nan 0.000 0.401 214 T N 3.423 118.002 114.554 0.043 0.000 2.786 214 T HA 0.366 4.716 4.350 -0.000 0.000 0.283 214 T C -0.742 173.959 174.700 0.003 0.000 0.992 214 T CA -0.519 61.547 62.100 -0.058 0.000 0.954 214 T CB 1.578 70.415 68.868 -0.052 0.000 0.934 214 T HN 0.307 nan 8.240 nan 0.000 0.440 215 T N 2.265 116.809 114.554 -0.016 0.000 2.848 215 T HA 0.657 5.006 4.350 -0.000 0.000 0.285 215 T C 0.368 175.104 174.700 0.060 0.000 0.995 215 T CA -0.770 61.375 62.100 0.075 0.000 0.970 215 T CB 1.659 70.580 68.868 0.089 0.000 0.976 215 T HN 0.713 nan 8.240 nan 0.000 0.441 216 G N 1.425 110.256 108.800 0.052 0.000 2.371 216 G HA2 0.605 4.564 3.960 -0.000 0.000 0.326 216 G HA3 0.605 4.564 3.960 -0.000 0.000 0.326 216 G C -0.825 174.130 174.900 0.091 0.000 1.127 216 G CA -0.503 44.612 45.100 0.025 0.000 0.885 216 G HN 0.658 nan 8.290 nan 0.000 0.477 217 T N 0.597 115.231 114.554 0.132 0.000 3.293 217 T HA 0.584 4.934 4.350 -0.000 0.000 0.320 217 T C 0.780 175.560 174.700 0.133 0.000 0.995 217 T CA 0.454 62.656 62.100 0.170 0.000 1.041 217 T CB 1.068 70.101 68.868 0.276 0.000 1.058 217 T HN 1.836 nan 8.240 nan 0.000 0.453 218 G N 4.964 113.819 108.800 0.091 0.000 2.611 218 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.301 218 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.301 218 G C -1.656 173.255 174.900 0.018 0.000 1.233 218 G CA 0.219 45.356 45.100 0.062 0.000 0.993 218 G HN 0.684 nan 8.290 nan 0.000 0.553 219 P HA 0.211 nan 4.420 nan 0.000 0.257 219 P C -0.036 177.211 177.300 -0.089 0.000 1.325 219 P CA 0.340 63.420 63.100 -0.033 0.000 0.850 219 P CB -0.256 31.429 31.700 -0.024 0.000 1.324 220 N N -0.918 117.704 118.700 -0.130 0.000 2.335 220 N HA 0.461 5.201 4.740 -0.000 0.000 0.304 220 N C -1.317 173.930 175.510 -0.438 0.000 1.135 220 N CA -0.913 51.937 53.050 -0.334 0.000 0.817 220 N CB 2.293 40.482 38.487 -0.495 0.000 1.294 220 N HN -0.339 nan 8.380 nan 0.000 0.497 221 V N 1.999 121.587 119.914 -0.544 0.000 2.448 221 V HA 0.398 4.518 4.120 -0.000 0.000 0.295 221 V C -1.202 174.497 176.094 -0.659 0.000 1.025 221 V CA -0.626 61.399 62.300 -0.458 0.000 0.859 221 V CB 0.358 32.033 31.823 -0.248 0.000 0.988 221 V HN 0.583 nan 8.190 nan 0.000 0.431 222 Y N 2.817 122.932 120.300 -0.309 0.000 2.409 222 Y HA 0.679 5.229 4.550 -0.000 0.000 0.339 222 Y C 0.101 175.778 175.900 -0.372 0.000 1.033 222 Y CA -0.621 57.332 58.100 -0.246 0.000 1.094 222 Y CB 1.634 39.984 38.460 -0.183 0.000 1.210 222 Y HN 0.661 nan 8.280 nan 0.000 0.456 223 H N 0.979 120.121 119.070 0.120 0.000 2.600 223 H HA 0.536 5.092 4.556 -0.000 0.000 0.357 223 H C -0.926 174.449 175.328 0.078 0.000 1.106 223 H CA -0.873 55.218 56.048 0.070 0.000 1.193 223 H CB 1.655 31.427 29.762 0.017 0.000 1.594 223 H HN 0.478 nan 8.280 nan 0.000 0.526 224 E N 1.961 122.258 120.200 0.161 0.000 2.340 224 E HA 0.352 4.702 4.350 -0.000 0.000 0.273 224 E C -0.786 175.859 176.600 0.075 0.000 0.891 224 E CA -1.017 55.449 56.400 0.110 0.000 0.757 224 E CB 2.511 32.265 29.700 0.090 0.000 1.231 224 E HN 0.587 nan 8.360 nan 0.000 0.439 225 N N 1.246 119.975 118.700 0.049 0.000 2.292 225 N HA 0.437 5.177 4.740 -0.000 0.000 0.303 225 N C -1.381 174.141 175.510 0.020 0.000 1.140 225 N CA -0.570 52.493 53.050 0.021 0.000 0.788 225 N CB 2.171 40.652 38.487 -0.010 0.000 1.361 225 N HN 0.370 nan 8.380 nan 0.000 0.489 226 D N 0.243 120.652 120.400 0.016 0.000 2.890 226 D HA 0.172 4.812 4.640 -0.000 0.000 0.233 226 D C -1.222 175.089 176.300 0.018 0.000 1.306 226 D CA -0.182 53.833 54.000 0.024 0.000 0.929 226 D CB 1.288 42.115 40.800 0.044 0.000 1.512 226 D HN 0.192 nan 8.370 nan 0.000 0.568 227 T N 5.491 120.049 114.554 0.006 0.000 2.727 227 T HA 0.137 4.486 4.350 -0.000 0.000 0.295 227 T C 1.649 176.346 174.700 -0.005 0.000 0.915 227 T CA -0.430 61.664 62.100 -0.009 0.000 1.066 227 T CB 0.437 69.292 68.868 -0.022 0.000 0.891 227 T HN 0.343 nan 8.240 nan 0.000 0.516 228 I N 2.146 122.703 120.570 -0.022 0.000 2.480 228 I HA 0.252 4.422 4.170 -0.000 0.000 0.251 228 I C 1.343 177.338 176.117 -0.203 0.000 1.124 228 I CA 0.488 61.761 61.300 -0.046 0.000 1.444 228 I CB -0.847 37.138 38.000 -0.025 0.000 1.098 228 I HN 0.616 nan 8.210 nan 0.000 0.428 229 A N 0.524 123.175 122.820 -0.283 0.000 2.547 229 A HA 0.640 4.959 4.320 -0.000 0.000 0.297 229 A C -0.655 176.846 177.584 -0.138 0.000 1.056 229 A CA -0.676 51.136 52.037 -0.374 0.000 0.688 229 A CB 1.355 19.713 19.000 -1.070 0.000 1.282 229 A HN 0.098 nan 8.150 nan 0.000 0.400 230 K N 1.545 121.933 120.400 -0.021 0.000 2.507 230 K HA 0.300 4.620 4.320 -0.000 0.000 0.253 230 K C -1.851 174.801 176.600 0.087 0.000 0.969 230 K CA -0.232 56.073 56.287 0.030 0.000 0.908 230 K CB 2.034 34.558 32.500 0.040 0.000 1.127 230 K HN 0.649 nan 8.250 nan 0.000 0.437 231 Y N 3.768 124.043 120.300 -0.042 0.000 2.518 231 Y HA 0.068 4.618 4.550 -0.000 0.000 0.344 231 Y C -0.159 175.717 175.900 -0.039 0.000 0.982 231 Y CA -0.573 57.510 58.100 -0.028 0.000 1.234 231 Y CB 0.625 39.039 38.460 -0.076 0.000 1.114 231 Y HN 0.444 nan 8.280 nan 0.000 0.515 232 E N 7.027 127.142 120.200 -0.141 0.000 2.299 232 E HA 0.113 4.462 4.350 -0.000 0.000 0.272 232 E C -0.106 176.413 176.600 -0.135 0.000 1.043 232 E CA 0.243 56.606 56.400 -0.063 0.000 0.895 232 E CB 1.330 31.044 29.700 0.025 0.000 1.011 232 E HN 0.706 nan 8.360 nan 0.000 0.432 236 G N 0.239 109.046 108.800 0.011 0.000 2.661 236 G HA2 0.410 4.370 3.960 -0.000 0.000 0.685 236 G HA3 0.410 4.370 3.960 -0.000 0.000 0.685 236 G C -0.436 174.426 174.900 -0.063 0.000 1.298 236 G CA -0.330 44.757 45.100 -0.021 0.000 0.855 236 G HN 0.859 nan 8.290 nan 0.000 0.560 237 A N 1.849 124.623 122.820 -0.077 0.000 2.404 237 A HA 0.718 5.038 4.320 -0.000 0.000 0.273 237 A C -0.767 176.699 177.584 -0.197 0.000 1.144 237 A CA -0.265 51.700 52.037 -0.120 0.000 0.806 237 A CB -0.085 18.865 19.000 -0.083 0.000 1.080 237 A HN 0.911 nan 8.150 nan 0.000 0.509 238 P HA 0.361 nan 4.420 nan 0.000 0.274 238 P C -0.320 176.760 177.300 -0.367 0.000 1.231 238 P CA -0.074 62.669 63.100 -0.594 0.000 0.790 238 P CB 1.059 31.945 31.700 -1.357 0.000 0.951 239 V N -0.194 119.566 119.914 -0.256 0.000 2.919 239 V HA 0.569 4.689 4.120 -0.000 0.000 0.316 239 V C 0.451 176.552 176.094 0.012 0.000 1.077 239 V CA -1.499 60.746 62.300 -0.093 0.000 0.977 239 V CB 1.559 33.355 31.823 -0.044 0.000 1.039 239 V HN 0.642 nan 8.190 nan 0.000 0.441 240 R N 1.415 121.950 120.500 0.058 0.000 2.640 240 R HA 0.431 4.770 4.340 -0.000 0.000 0.270 240 R C 1.231 177.601 176.300 0.117 0.000 1.024 240 R CA 1.299 57.469 56.100 0.116 0.000 1.085 240 R CB 0.152 30.499 30.300 0.078 0.000 0.963 240 R HN 2.046 nan 8.270 nan 0.000 0.426 241 G N 2.132 111.021 108.800 0.149 0.000 2.241 241 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.244 241 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.244 241 G C -0.125 174.869 174.900 0.157 0.000 0.998 241 G CA 0.336 45.512 45.100 0.126 0.000 0.621 241 G HN 0.668 nan 8.290 nan 0.000 0.519 242 E N 0.360 120.692 120.200 0.220 0.000 2.392 242 E HA 0.572 4.922 4.350 -0.000 0.000 0.259 242 E C -0.230 176.550 176.600 0.300 0.000 1.108 242 E CA 0.492 57.056 56.400 0.274 0.000 0.916 242 E CB 1.168 31.045 29.700 0.294 0.000 0.989 242 E HN 0.121 nan 8.360 nan 0.000 0.432 243 S N 1.004 116.796 115.700 0.154 0.000 2.603 243 S HA 0.396 4.866 4.470 -0.000 0.000 0.274 243 S C -1.276 173.278 174.600 -0.076 0.000 1.168 243 S CA -0.593 57.542 58.200 -0.108 0.000 0.963 243 S CB 0.507 63.654 63.200 -0.087 0.000 1.078 243 S HN 0.345 nan 8.310 nan 0.000 0.477 244 I N 5.175 125.642 120.570 -0.172 0.000 2.411 244 I HA 0.359 4.528 4.170 -0.000 0.000 0.284 244 I C -2.468 173.591 176.117 -0.097 0.000 1.012 244 I CA -2.399 58.873 61.300 -0.047 0.000 1.119 244 I CB 2.159 40.205 38.000 0.076 0.000 1.261 244 I HN 0.335 nan 8.210 nan 0.000 0.448 245 P HA 0.163 nan 4.420 nan 0.000 0.268 245 P C -0.878 176.421 177.300 -0.001 0.000 1.204 245 P CA 0.069 63.148 63.100 -0.036 0.000 0.768 245 P CB 0.520 32.219 31.700 -0.002 0.000 0.842 246 I N 4.264 124.809 120.570 -0.042 0.000 2.436 246 I HA 0.383 4.553 4.170 -0.000 0.000 0.289 246 I C 0.427 176.431 176.117 -0.188 0.000 1.010 246 I CA -0.505 60.697 61.300 -0.164 0.000 1.098 246 I CB 1.767 39.639 38.000 -0.213 0.000 1.266 246 I HN 0.269 nan 8.210 nan 0.000 0.434 247 R N 6.596 126.944 120.500 -0.253 0.000 2.468 247 R HA 0.568 4.908 4.340 -0.000 0.000 0.302 247 R C -1.191 174.812 176.300 -0.495 0.000 1.041 247 R CA -0.682 55.188 56.100 -0.384 0.000 0.899 247 R CB 2.088 32.167 30.300 -0.367 0.000 1.167 247 R HN 0.475 nan 8.270 nan 0.000 0.483 248 L N 4.293 125.208 121.223 -0.513 0.000 2.257 248 L HA 0.432 4.772 4.340 -0.000 0.000 0.290 248 L C -0.486 176.170 176.870 -0.356 0.000 1.044 248 L CA -0.555 54.095 54.840 -0.316 0.000 0.810 248 L CB 0.490 42.374 42.059 -0.291 0.000 1.193 248 L HN 0.437 nan 8.230 nan 0.000 0.425 249 F N 4.110 124.084 119.950 0.040 0.000 2.423 249 F HA 0.195 4.722 4.527 -0.000 0.000 0.356 249 F C 1.332 177.131 175.800 -0.002 0.000 1.170 249 F CA -0.396 57.595 58.000 -0.015 0.000 1.163 249 F CB 0.282 39.261 39.000 -0.036 0.000 1.318 249 F HN 0.446 nan 8.300 nan 0.000 0.569 250 L N 2.190 123.459 121.223 0.076 0.000 2.191 250 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 250 L C 2.471 179.382 176.870 0.069 0.000 1.103 250 L CA 0.968 55.861 54.840 0.089 0.000 0.769 250 L CB -0.605 41.398 42.059 -0.092 0.000 0.908 250 L HN 0.731 nan 8.230 nan 0.000 0.438 251 A N 0.459 123.303 122.820 0.040 0.000 2.070 251 A HA -0.088 4.231 4.320 -0.000 0.000 0.220 251 A C 2.205 179.756 177.584 -0.056 0.000 1.159 251 A CA 1.507 53.550 52.037 0.010 0.000 0.656 251 A CB -0.823 18.194 19.000 0.028 0.000 0.800 251 A HN 0.446 nan 8.150 nan 0.000 0.453 252 G N -2.401 106.298 108.800 -0.168 0.000 3.088 252 G HA2 0.340 4.299 3.960 -0.000 0.000 0.212 252 G HA3 0.340 4.299 3.960 -0.000 0.000 0.212 252 G C -0.042 174.533 174.900 -0.542 0.000 1.173 252 G CA -0.010 44.873 45.100 -0.362 0.000 0.779 252 G HN 0.353 nan 8.290 nan 0.000 0.540 253 Y N -0.412 119.904 120.300 0.026 0.000 2.468 253 Y HA 0.455 5.004 4.550 -0.000 0.000 0.342 253 Y C 0.087 176.001 175.900 0.023 0.000 1.021 253 Y CA -1.846 56.267 58.100 0.022 0.000 1.079 253 Y CB 1.616 40.081 38.460 0.009 0.000 1.226 253 Y HN -0.039 nan 8.280 nan 0.000 0.460 254 E N 3.059 123.405 120.200 0.243 0.000 2.003 254 E HA 0.423 4.773 4.350 -0.000 0.000 0.279 254 E C -1.326 175.372 176.600 0.164 0.000 1.132 254 E CA 0.050 56.544 56.400 0.158 0.000 0.888 254 E CB 0.213 29.992 29.700 0.132 0.000 1.056 254 E HN 0.408 nan 8.360 nan 0.000 0.399 255 L N 2.441 123.736 121.223 0.121 0.000 2.388 255 L HA 0.503 4.843 4.340 -0.000 0.000 0.264 255 L C 0.074 177.000 176.870 0.094 0.000 0.998 255 L CA -0.870 54.012 54.840 0.069 0.000 0.817 255 L CB 2.286 44.288 42.059 -0.096 0.000 1.338 255 L HN 0.428 nan 8.230 nan 0.000 0.414 256 T N -0.832 113.830 114.554 0.180 0.000 2.950 256 T HA 0.700 5.050 4.350 -0.000 0.000 0.288 256 T C -2.754 172.018 174.700 0.121 0.000 1.035 256 T CA -2.289 59.940 62.100 0.216 0.000 1.028 256 T CB 2.086 71.191 68.868 0.394 0.000 1.109 256 T HN 0.160 nan 8.240 nan 0.000 0.514 257 P HA 0.239 nan 4.420 nan 0.000 0.271 257 P C 0.314 177.768 177.300 0.256 0.000 1.233 257 P CA -0.257 62.935 63.100 0.153 0.000 0.789 257 P CB -0.044 31.774 31.700 0.197 0.000 0.951 261 D N 2.194 122.441 120.400 -0.256 0.000 2.689 261 D HA -0.185 4.455 4.640 -0.000 0.000 0.237 261 D C 0.303 176.386 176.300 -0.361 0.000 1.148 261 D CA 0.768 54.618 54.000 -0.251 0.000 0.656 261 D CB -0.453 40.264 40.800 -0.138 0.000 1.050 261 D HN 0.307 nan 8.370 nan 0.000 0.426 262 I N 0.992 121.172 120.570 -0.651 0.000 2.680 262 I HA -0.065 4.105 4.170 -0.000 0.000 0.286 262 I C 1.683 177.398 176.117 -0.670 0.000 1.144 262 I CA 0.472 61.254 61.300 -0.863 0.000 1.370 262 I CB -0.962 36.220 38.000 -1.363 0.000 1.420 262 I HN 0.311 nan 8.210 nan 0.000 0.540 263 N N 5.164 123.526 118.700 -0.564 0.000 2.710 263 N HA -0.233 4.506 4.740 -0.000 0.000 0.249 263 N C -0.051 175.359 175.510 -0.166 0.000 1.059 263 N CA 0.402 53.289 53.050 -0.272 0.000 0.720 263 N CB -0.201 38.135 38.487 -0.252 0.000 0.983 263 N HN 0.508 nan 8.380 nan 0.000 0.544 264 K N -2.288 118.007 120.400 -0.176 0.000 3.130 264 K HA -0.225 4.095 4.320 -0.000 0.000 0.282 264 K C 0.496 177.034 176.600 -0.103 0.000 1.145 264 K CA 1.344 57.559 56.287 -0.121 0.000 0.831 264 K CB -1.386 31.072 32.500 -0.070 0.000 1.226 264 K HN 0.622 nan 8.250 nan 0.000 0.478 265 K N -0.769 119.565 120.400 -0.111 0.000 2.387 265 K HA 0.161 4.481 4.320 -0.000 0.000 0.197 265 K C 0.747 177.427 176.600 0.133 0.000 1.127 265 K CA 0.867 57.160 56.287 0.009 0.000 0.950 265 K CB 0.503 33.045 32.500 0.071 0.000 1.017 265 K HN 0.222 nan 8.250 nan 0.000 0.519 266 F N -1.338 118.533 119.950 -0.131 0.000 2.693 266 F HA 0.572 5.099 4.527 -0.000 0.000 0.309 266 F C -1.356 174.364 175.800 -0.135 0.000 1.129 266 F CA -1.030 56.900 58.000 -0.117 0.000 0.948 266 F CB 1.485 40.428 39.000 -0.095 0.000 1.315 266 F HN -0.377 nan 8.300 nan 0.000 0.447 267 S N 1.032 116.700 115.700 -0.054 0.000 2.548 267 S HA 0.816 5.285 4.470 -0.000 0.000 0.286 267 S C -1.525 173.054 174.600 -0.035 0.000 1.098 267 S CA -0.784 57.331 58.200 -0.142 0.000 0.930 267 S CB 2.158 65.308 63.200 -0.084 0.000 1.070 267 S HN 0.644 nan 8.310 nan 0.000 0.480 268 V N 3.005 122.846 119.914 -0.121 0.000 2.482 268 V HA 0.564 4.683 4.120 -0.000 0.000 0.295 268 V C -0.440 175.551 176.094 -0.171 0.000 1.026 268 V CA -0.621 61.573 62.300 -0.176 0.000 0.856 268 V CB 1.419 33.059 31.823 -0.306 0.000 1.001 268 V HN 0.773 nan 8.190 nan 0.000 0.424 269 R N 3.230 123.604 120.500 -0.209 0.000 2.744 269 R HA 0.710 5.050 4.340 -0.000 0.000 0.279 269 R C -1.823 174.278 176.300 -0.331 0.000 0.977 269 R CA -0.806 55.195 56.100 -0.165 0.000 0.906 269 R CB 2.707 33.003 30.300 -0.007 0.000 1.197 269 R HN 0.613 nan 8.270 nan 0.000 0.463 270 Y N 1.018 121.175 120.300 -0.238 0.000 2.393 270 Y HA 0.448 4.998 4.550 -0.000 0.000 0.341 270 Y C -0.739 174.860 175.900 -0.502 0.000 0.988 270 Y CA -0.620 57.373 58.100 -0.179 0.000 1.078 270 Y CB 1.647 40.055 38.460 -0.088 0.000 1.203 270 Y HN 0.424 nan 8.280 nan 0.000 0.453 271 Y N 2.250 122.626 120.300 0.127 0.000 2.477 271 Y HA 0.517 5.066 4.550 -0.000 0.000 0.347 271 Y C -0.746 175.165 175.900 0.018 0.000 0.981 271 Y CA -1.158 56.981 58.100 0.064 0.000 1.033 271 Y CB 1.531 40.006 38.460 0.025 0.000 1.245 271 Y HN 0.347 nan 8.280 nan 0.000 0.455 272 L N 3.061 124.355 121.223 0.118 0.000 2.281 272 L HA 0.316 4.656 4.340 -0.000 0.000 0.285 272 L C -0.426 176.486 176.870 0.071 0.000 1.074 272 L CA -0.151 54.704 54.840 0.024 0.000 0.817 272 L CB 0.539 42.557 42.059 -0.068 0.000 1.168 272 L HN 0.604 nan 8.230 nan 0.000 0.434 273 N N 3.264 121.967 118.700 0.006 0.000 2.479 273 N HA 0.344 5.084 4.740 -0.000 0.000 0.261 273 N C -1.095 174.394 175.510 -0.034 0.000 0.979 273 N CA -0.569 52.474 53.050 -0.011 0.000 0.930 273 N CB 1.171 39.605 38.487 -0.088 0.000 1.172 273 N HN 0.355 nan 8.380 nan 0.000 0.499 274 L N 4.596 125.831 121.223 0.019 0.000 2.319 274 L HA 0.517 4.857 4.340 -0.000 0.000 0.280 274 L C -1.153 175.790 176.870 0.121 0.000 1.099 274 L CA -0.191 54.656 54.840 0.011 0.000 0.828 274 L CB 0.778 42.861 42.059 0.039 0.000 1.150 274 L HN 0.280 nan 8.230 nan 0.000 0.442 275 V N 6.815 126.794 119.914 0.108 0.000 2.487 275 V HA 0.474 4.594 4.120 -0.000 0.000 0.298 275 V C -0.138 176.056 176.094 0.167 0.000 1.028 275 V CA -0.581 61.869 62.300 0.249 0.000 0.860 275 V CB 1.523 33.475 31.823 0.215 0.000 0.991 275 V HN 0.632 nan 8.190 nan 0.000 0.427 276 L N 5.759 127.119 121.223 0.228 0.000 2.346 276 L HA 0.713 5.052 4.340 -0.000 0.000 0.274 276 L C -0.752 176.280 176.870 0.270 0.000 1.007 276 L CA -0.637 54.299 54.840 0.159 0.000 0.818 276 L CB 2.098 44.179 42.059 0.037 0.000 1.284 276 L HN 0.420 nan 8.230 nan 0.000 0.424 277 I N 1.603 122.304 120.570 0.217 0.000 2.466 277 I HA 0.268 4.437 4.170 -0.000 0.000 0.289 277 I C -0.817 175.410 176.117 0.184 0.000 1.026 277 I CA -0.716 60.725 61.300 0.235 0.000 1.078 277 I CB 2.035 40.164 38.000 0.215 0.000 1.249 277 I HN 0.648 nan 8.210 nan 0.000 0.429 278 D N 4.078 124.614 120.400 0.226 0.000 2.423 278 D HA 0.120 4.760 4.640 -0.000 0.000 0.255 278 D C 0.645 177.002 176.300 0.096 0.000 1.174 278 D CA -0.457 53.628 54.000 0.143 0.000 1.008 278 D CB 0.832 41.742 40.800 0.183 0.000 1.101 278 D HN 0.501 nan 8.370 nan 0.000 0.516 279 E N -0.979 119.258 120.200 0.061 0.000 2.267 279 E HA -0.173 4.177 4.350 -0.000 0.000 0.197 279 E C 0.685 177.309 176.600 0.040 0.000 0.998 279 E CA 0.945 57.370 56.400 0.042 0.000 0.830 279 E CB 0.034 29.748 29.700 0.025 0.000 0.751 279 E HN 0.438 nan 8.360 nan 0.000 0.491 280 E N 0.251 120.481 120.200 0.050 0.000 2.494 280 E HA -0.040 4.309 4.350 -0.000 0.000 0.193 280 E C -0.069 176.548 176.600 0.029 0.000 1.074 280 E CA 0.128 56.549 56.400 0.035 0.000 0.867 280 E CB 0.191 29.911 29.700 0.033 0.000 0.924 280 E HN 0.078 nan 8.360 nan 0.000 0.502 281 E N -0.704 119.523 120.200 0.044 0.000 3.763 281 E HA -0.231 4.119 4.350 -0.000 0.000 0.319 281 E C -0.422 176.187 176.600 0.015 0.000 0.804 281 E CA 0.480 56.901 56.400 0.035 0.000 1.196 281 E CB -1.462 28.247 29.700 0.016 0.000 1.607 281 E HN 0.372 nan 8.360 nan 0.000 0.431 282 R N 1.018 121.529 120.500 0.017 0.000 2.347 282 R HA 0.281 4.620 4.340 -0.000 0.000 0.304 282 R C 0.388 176.626 176.300 -0.102 0.000 1.072 282 R CA -0.276 55.764 56.100 -0.102 0.000 0.980 282 R CB 0.538 30.732 30.300 -0.175 0.000 0.986 282 R HN -0.138 nan 8.270 nan 0.000 0.448 283 R N 2.330 122.669 120.500 -0.267 0.000 2.357 283 R HA 0.209 4.549 4.340 -0.000 0.000 0.296 283 R C -1.025 174.899 176.300 -0.626 0.000 1.052 283 R CA -0.021 55.890 56.100 -0.315 0.000 0.988 283 R CB 0.528 30.537 30.300 -0.486 0.000 1.025 283 R HN 0.488 nan 8.270 nan 0.000 0.469 284 Y N 3.429 123.554 120.300 -0.292 0.000 2.331 284 Y HA 0.469 5.019 4.550 -0.000 0.000 0.334 284 Y C -0.653 175.217 175.900 -0.049 0.000 0.960 284 Y CA -0.793 57.187 58.100 -0.201 0.000 1.130 284 Y CB 1.078 39.515 38.460 -0.037 0.000 1.164 284 Y HN 0.339 nan 8.280 nan 0.000 0.458 285 F N 1.958 121.986 119.950 0.130 0.000 2.556 285 F HA 0.759 5.286 4.527 -0.000 0.000 0.327 285 F C -0.289 175.566 175.800 0.092 0.000 1.059 285 F CA -1.689 56.366 58.000 0.090 0.000 0.953 285 F CB 2.030 41.055 39.000 0.041 0.000 1.227 285 F HN 0.160 nan 8.300 nan 0.000 0.478 286 K N 1.569 122.148 120.400 0.300 0.000 2.550 286 K HA 0.382 4.702 4.320 -0.000 0.000 0.252 286 K C -1.598 175.102 176.600 0.167 0.000 0.943 286 K CA -0.598 55.813 56.287 0.208 0.000 0.806 286 K CB 1.734 34.352 32.500 0.197 0.000 1.289 286 K HN 0.770 nan 8.250 nan 0.000 0.435 287 Q N 2.341 122.231 119.800 0.150 0.000 2.397 287 Q HA 0.614 4.953 4.340 -0.000 0.000 0.275 287 Q C -1.117 175.017 176.000 0.222 0.000 1.090 287 Q CA -0.905 54.996 55.803 0.162 0.000 0.809 287 Q CB 2.601 31.396 28.738 0.096 0.000 1.362 287 Q HN 0.510 nan 8.270 nan 0.000 0.431 288 Q N 0.829 120.792 119.800 0.271 0.000 2.372 288 Q HA 0.271 4.611 4.340 -0.000 0.000 0.273 288 Q C -1.549 174.605 176.000 0.257 0.000 1.078 288 Q CA -0.757 55.214 55.803 0.279 0.000 0.806 288 Q CB 2.959 31.866 28.738 0.283 0.000 1.332 288 Q HN 0.712 nan 8.270 nan 0.000 0.435 289 E N 1.415 121.707 120.200 0.152 0.000 2.360 289 E HA 0.269 4.619 4.350 -0.000 0.000 0.269 289 E C -0.927 175.653 176.600 -0.034 0.000 1.022 289 E CA -0.439 55.848 56.400 -0.189 0.000 0.887 289 E CB 0.835 30.374 29.700 -0.268 0.000 0.990 289 E HN 0.389 nan 8.360 nan 0.000 0.426 290 V N 1.777 121.658 119.914 -0.055 0.000 2.459 290 V HA 0.428 4.548 4.120 -0.000 0.000 0.295 290 V C -0.179 175.940 176.094 0.043 0.000 1.029 290 V CA -1.041 61.306 62.300 0.078 0.000 0.874 290 V CB 1.523 33.458 31.823 0.186 0.000 0.985 290 V HN 0.386 nan 8.190 nan 0.000 0.438 291 V N 6.394 126.339 119.914 0.052 0.000 2.427 291 V HA 0.317 4.437 4.120 -0.000 0.000 0.268 291 V C 0.286 176.456 176.094 0.127 0.000 1.046 291 V CA -0.132 62.202 62.300 0.056 0.000 0.970 291 V CB 0.776 32.585 31.823 -0.024 0.000 1.001 291 V HN 0.747 nan 8.190 nan 0.000 0.476 292 L N 6.400 127.691 121.223 0.113 0.000 2.307 292 L HA 0.630 4.970 4.340 -0.000 0.000 0.282 292 L C -0.329 176.664 176.870 0.204 0.000 1.051 292 L CA -0.392 54.476 54.840 0.047 0.000 0.804 292 L CB 1.240 43.165 42.059 -0.222 0.000 1.197 292 L HN 0.758 nan 8.230 nan 0.000 0.431 293 W N 2.438 123.769 121.300 0.051 0.000 3.031 293 W HA 0.580 5.240 4.660 -0.000 0.000 0.337 293 W C -1.384 175.234 176.519 0.165 0.000 1.187 293 W CA -1.135 56.295 57.345 0.143 0.000 1.166 293 W CB 1.572 31.188 29.460 0.260 0.000 1.437 293 W HN 0.472 nan 8.180 nan 0.000 0.551 294 R N 2.939 123.630 120.500 0.319 0.000 2.255 294 R HA 0.283 4.623 4.340 -0.000 0.000 0.326 294 R C -0.400 176.039 176.300 0.230 0.000 0.986 294 R CA -0.550 55.633 56.100 0.139 0.000 0.847 294 R CB 1.426 31.816 30.300 0.150 0.000 1.111 294 R HN 0.581 nan 8.270 nan 0.000 0.452 295 K N 2.642 123.023 120.400 -0.032 0.000 2.172 295 K HA 0.324 4.644 4.320 -0.000 0.000 0.276 295 K C -0.251 176.376 176.600 0.044 0.000 1.013 295 K CA -0.398 55.896 56.287 0.012 0.000 0.913 295 K CB 1.357 33.582 32.500 -0.458 0.000 1.055 295 K HN 0.760 nan 8.250 nan 0.000 0.461 296 G N 0.000 108.853 108.800 0.089 0.000 5.446 296 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 296 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 296 G CA 0.000 45.125 45.100 0.041 0.000 0.502 296 G HN 0.000 nan 8.290 nan 0.000 0.925