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 3fnk_1_C DATA FIRST_RESID 5 DATA SEQUENCE DMIKASYITM GYDKNAAEVG EIIKATVKIN KITNFSGYQV NIKYDPTVLQ DATA SEQUENCE AVNPKTGVAY TNSSLPTSGE LLVSEDYGPI VQGVHKISEG ILNLSRSYTA DATA SEQUENCE LEVYRASESP EETGTLAVVG FKVLQKKATT VVFEDSETMP NGITGTTLFN DATA SEQUENCE WYGNRIQSGY FVIQPGEINS AP 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.301 176.300 0.002 0.000 2.045 5 D CA 0.000 53.986 54.000 -0.024 0.000 0.868 5 D CB 0.000 40.775 40.800 -0.042 0.000 0.688 6 M N 4.925 124.533 119.600 0.013 0.000 2.067 6 M HA 0.415 4.896 4.480 0.000 0.000 0.214 6 M C -1.041 175.292 176.300 0.055 0.000 0.891 6 M CA -0.364 54.956 55.300 0.033 0.000 0.697 6 M CB 0.474 33.090 32.600 0.026 0.000 1.616 6 M HN 0.332 nan 8.290 nan 0.000 0.354 7 I N 2.341 122.963 120.570 0.088 0.000 2.377 7 I HA 0.372 4.543 4.170 0.000 0.000 0.293 7 I C 0.985 177.213 176.117 0.186 0.000 0.987 7 I CA -0.468 60.920 61.300 0.146 0.000 1.185 7 I CB 1.401 39.481 38.000 0.133 0.000 1.341 7 I HN 0.295 nan 8.210 nan 0.000 0.455 8 K N 4.506 124.999 120.400 0.154 0.000 2.373 8 K HA 0.456 4.777 4.320 0.000 0.000 0.202 8 K C 0.241 176.911 176.600 0.117 0.000 1.025 8 K CA -0.083 56.268 56.287 0.106 0.000 1.115 8 K CB 0.524 33.066 32.500 0.070 0.000 0.858 8 K HN 0.573 nan 8.250 nan 0.000 0.525 9 A N 1.039 123.985 122.820 0.210 0.000 2.242 9 A HA 0.565 4.885 4.320 0.000 0.000 0.304 9 A C -0.246 177.429 177.584 0.152 0.000 1.100 9 A CA -0.392 51.796 52.037 0.251 0.000 0.860 9 A CB 0.584 19.864 19.000 0.466 0.000 1.168 9 A HN 0.103 nan 8.150 nan 0.000 0.503 10 S N 0.071 115.848 115.700 0.129 0.000 2.499 10 S HA 0.644 5.115 4.470 0.000 0.000 0.279 10 S C -1.050 173.521 174.600 -0.047 0.000 1.219 10 S CA -0.104 58.066 58.200 -0.052 0.000 1.062 10 S CB 0.219 63.437 63.200 0.029 0.000 0.978 10 S HN 0.710 nan 8.310 nan 0.000 0.489 11 Y N 0.421 120.584 120.300 -0.228 0.000 2.713 11 Y HA 0.710 5.261 4.550 0.000 0.000 0.335 11 Y C -1.403 174.306 175.900 -0.318 0.000 1.222 11 Y CA -1.476 56.388 58.100 -0.393 0.000 1.061 11 Y CB 0.723 38.696 38.460 -0.812 0.000 1.314 11 Y HN 0.534 nan 8.280 nan 0.000 0.453 12 I N 1.360 121.901 120.570 -0.047 0.000 2.569 12 I HA 0.781 4.951 4.170 0.000 0.000 0.296 12 I C -0.834 175.212 176.117 -0.117 0.000 1.028 12 I CA -0.216 60.986 61.300 -0.163 0.000 1.082 12 I CB 2.150 39.942 38.000 -0.347 0.000 1.264 12 I HN 1.001 nan 8.210 nan 0.000 0.429 13 T N 6.453 120.995 114.554 -0.019 0.000 2.681 13 T HA 0.487 4.837 4.350 0.000 0.000 0.296 13 T C -1.520 173.337 174.700 0.263 0.000 1.157 13 T CA -0.773 61.382 62.100 0.092 0.000 1.025 13 T CB 1.570 70.429 68.868 -0.015 0.000 1.441 13 T HN 0.670 nan 8.240 nan 0.000 0.504 14 M N 1.376 121.101 119.600 0.208 0.000 2.395 14 M HA 0.706 5.186 4.480 0.000 0.000 0.307 14 M C -0.615 175.543 176.300 -0.237 0.000 1.091 14 M CA -0.458 54.843 55.300 0.001 0.000 0.919 14 M CB 1.639 34.157 32.600 -0.137 0.000 1.662 14 M HN 0.762 nan 8.290 nan 0.000 0.440 15 G N 2.761 111.422 108.800 -0.232 0.000 2.453 15 G HA2 0.681 4.641 3.960 0.000 0.000 0.323 15 G HA3 0.681 4.641 3.960 0.000 0.000 0.323 15 G C -2.135 172.600 174.900 -0.275 0.000 1.198 15 G CA -0.296 44.631 45.100 -0.287 0.000 0.959 15 G HN 0.628 nan 8.290 nan 0.000 0.482 16 Y N 0.314 120.618 120.300 0.007 0.000 2.409 16 Y HA 0.261 4.811 4.550 0.000 0.000 0.339 16 Y C 1.324 177.225 175.900 0.003 0.000 1.033 16 Y CA -1.684 56.419 58.100 0.006 0.000 1.094 16 Y CB 1.939 40.397 38.460 -0.003 0.000 1.210 16 Y HN 0.624 nan 8.280 nan 0.000 0.456 17 D N 0.620 121.129 120.400 0.182 0.000 2.269 17 D HA -0.086 4.554 4.640 0.000 0.000 0.208 17 D C -0.244 176.105 176.300 0.081 0.000 0.963 17 D CA 0.954 55.011 54.000 0.094 0.000 0.864 17 D CB 0.353 41.187 40.800 0.057 0.000 0.936 17 D HN 0.631 nan 8.370 nan 0.000 0.505 18 K N -1.471 118.984 120.400 0.092 0.000 2.568 18 K HA 0.314 4.634 4.320 0.000 0.000 0.273 18 K C -0.652 175.968 176.600 0.034 0.000 0.951 18 K CA -0.771 55.547 56.287 0.051 0.000 0.854 18 K CB 0.983 33.490 32.500 0.012 0.000 1.424 18 K HN -0.346 nan 8.250 nan 0.000 0.427 19 N N -0.204 118.512 118.700 0.027 0.000 2.299 19 N HA 0.123 4.863 4.740 0.000 0.000 0.187 19 N C -0.531 174.939 175.510 -0.065 0.000 1.099 19 N CA 0.239 53.289 53.050 0.001 0.000 0.867 19 N CB 1.066 39.590 38.487 0.062 0.000 0.974 19 N HN 0.662 nan 8.380 nan 0.000 0.477 20 A N 0.143 122.931 122.820 -0.054 0.000 2.449 20 A HA 0.871 5.192 4.320 0.000 0.000 0.302 20 A C -1.218 176.333 177.584 -0.056 0.000 1.048 20 A CA -0.533 51.470 52.037 -0.055 0.000 0.708 20 A CB 1.845 20.826 19.000 -0.031 0.000 1.274 20 A HN 0.077 nan 8.150 nan 0.000 0.410 21 A N 1.614 124.398 122.820 -0.060 0.000 2.577 21 A HA 0.670 4.990 4.320 0.000 0.000 0.297 21 A C -0.869 176.689 177.584 -0.044 0.000 1.060 21 A CA -0.641 51.366 52.037 -0.051 0.000 0.697 21 A CB 0.827 19.789 19.000 -0.063 0.000 1.281 21 A HN 0.702 nan 8.150 nan 0.000 0.402 22 E N 0.635 120.815 120.200 -0.032 0.000 2.392 22 E HA 0.287 4.637 4.350 0.000 0.000 0.259 22 E C 0.278 176.862 176.600 -0.027 0.000 1.108 22 E CA -0.408 55.975 56.400 -0.027 0.000 0.916 22 E CB 0.757 30.445 29.700 -0.020 0.000 0.989 22 E HN 0.449 nan 8.360 nan 0.000 0.432 23 V N 1.678 121.579 119.914 -0.023 0.000 2.625 23 V HA 0.087 4.207 4.120 0.000 0.000 0.305 23 V C 1.612 177.696 176.094 -0.017 0.000 1.055 23 V CA 1.976 64.265 62.300 -0.019 0.000 1.209 23 V CB -0.138 31.677 31.823 -0.014 0.000 0.877 23 V HN 1.006 nan 8.190 nan 0.000 0.489 24 G N 3.419 112.208 108.800 -0.018 0.000 2.268 24 G HA2 -0.210 3.750 3.960 0.000 0.000 0.240 24 G HA3 -0.210 3.750 3.960 0.000 0.000 0.240 24 G C 0.140 175.027 174.900 -0.022 0.000 1.010 24 G CA 0.220 45.310 45.100 -0.017 0.000 0.618 24 G HN 0.672 nan 8.290 nan 0.000 0.516 25 E N 0.097 120.282 120.200 -0.025 0.000 2.392 25 E HA 0.555 4.905 4.350 0.000 0.000 0.259 25 E C 0.085 176.664 176.600 -0.035 0.000 1.108 25 E CA -0.106 56.277 56.400 -0.028 0.000 0.916 25 E CB 1.082 30.765 29.700 -0.028 0.000 0.989 25 E HN 0.395 nan 8.360 nan 0.000 0.432 26 I N 2.329 122.877 120.570 -0.037 0.000 2.406 26 I HA 0.294 4.464 4.170 0.000 0.000 0.290 26 I C -0.319 175.774 176.117 -0.040 0.000 0.999 26 I CA -0.591 60.681 61.300 -0.046 0.000 1.124 26 I CB 1.208 39.172 38.000 -0.060 0.000 1.289 26 I HN 0.268 nan 8.210 nan 0.000 0.441 27 I N 6.416 126.965 120.570 -0.035 0.000 2.331 27 I HA 0.236 4.406 4.170 0.000 0.000 0.292 27 I C 0.133 176.258 176.117 0.014 0.000 0.998 27 I CA -0.655 60.630 61.300 -0.024 0.000 1.267 27 I CB 0.885 38.828 38.000 -0.096 0.000 1.386 27 I HN 0.400 nan 8.210 nan 0.000 0.476 28 K N 5.897 126.317 120.400 0.033 0.000 2.316 28 K HA 0.514 4.835 4.320 0.000 0.000 0.289 28 K C -0.348 176.341 176.600 0.148 0.000 1.070 28 K CA -0.343 55.968 56.287 0.040 0.000 0.928 28 K CB 1.206 33.719 32.500 0.022 0.000 1.039 28 K HN 0.669 nan 8.250 nan 0.000 0.480 29 A N 3.225 126.136 122.820 0.152 0.000 2.258 29 A HA 0.311 4.631 4.320 0.000 0.000 0.316 29 A C -0.327 177.307 177.584 0.083 0.000 1.279 29 A CA -0.511 51.678 52.037 0.252 0.000 0.876 29 A CB 0.662 19.922 19.000 0.434 0.000 1.170 29 A HN 0.558 nan 8.150 nan 0.000 0.520 30 T N 2.482 117.063 114.554 0.045 0.000 2.771 30 T HA 0.428 4.779 4.350 0.000 0.000 0.281 30 T C -0.033 174.667 174.700 0.000 0.000 0.982 30 T CA -0.240 61.866 62.100 0.009 0.000 0.978 30 T CB 1.112 69.982 68.868 0.003 0.000 0.930 30 T HN 0.381 nan 8.240 nan 0.000 0.447 31 V N 5.720 125.633 119.914 -0.001 0.000 2.498 31 V HA 0.484 4.604 4.120 0.000 0.000 0.279 31 V C 0.279 176.333 176.094 -0.066 0.000 1.048 31 V CA -0.293 62.020 62.300 0.021 0.000 0.967 31 V CB 0.562 32.375 31.823 -0.016 0.000 0.988 31 V HN 0.880 nan 8.190 nan 0.000 0.473 32 K N 5.595 125.957 120.400 -0.064 0.000 2.536 32 K HA 0.810 5.130 4.320 0.000 0.000 0.269 32 K C -1.225 175.261 176.600 -0.190 0.000 0.965 32 K CA -0.955 55.259 56.287 -0.123 0.000 0.860 32 K CB 2.718 35.179 32.500 -0.065 0.000 1.423 32 K HN 0.573 nan 8.250 nan 0.000 0.438 33 I N -1.595 118.793 120.570 -0.303 0.000 2.846 33 I HA 0.596 4.766 4.170 0.000 0.000 0.307 33 I C -1.473 174.340 176.117 -0.508 0.000 1.053 33 I CA -0.944 60.085 61.300 -0.451 0.000 1.050 33 I CB 2.283 39.899 38.000 -0.641 0.000 1.239 33 I HN 0.691 nan 8.210 nan 0.000 0.439 34 N N 2.608 120.851 118.700 -0.761 0.000 2.410 34 N HA 0.357 5.097 4.740 0.000 0.000 0.287 34 N C -1.278 173.907 175.510 -0.542 0.000 1.044 34 N CA -0.589 52.020 53.050 -0.736 0.000 0.881 34 N CB 1.237 38.981 38.487 -1.238 0.000 1.405 34 N HN 0.703 nan 8.380 nan 0.000 0.490 35 K N 2.137 122.334 120.400 -0.338 0.000 3.150 35 K HA -0.124 4.197 4.320 0.000 0.000 0.267 35 K C -0.739 175.739 176.600 -0.203 0.000 1.028 35 K CA 0.513 56.667 56.287 -0.222 0.000 0.753 35 K CB -1.077 31.321 32.500 -0.170 0.000 1.288 35 K HN 0.491 nan 8.250 nan 0.000 0.473 36 I N 1.638 122.064 120.570 -0.240 0.000 2.297 36 I HA 0.061 4.231 4.170 0.000 0.000 0.291 36 I C 0.911 176.960 176.117 -0.114 0.000 1.033 36 I CA -0.070 61.111 61.300 -0.199 0.000 1.253 36 I CB 1.069 38.873 38.000 -0.326 0.000 1.396 36 I HN 0.012 nan 8.210 nan 0.000 0.476 37 T N 7.273 121.769 114.554 -0.097 0.000 2.784 37 T HA 0.035 4.385 4.350 0.000 0.000 0.291 37 T C 0.814 175.373 174.700 -0.234 0.000 0.942 37 T CA 0.136 62.152 62.100 -0.140 0.000 1.161 37 T CB -0.280 68.534 68.868 -0.090 0.000 0.885 37 T HN 0.548 nan 8.240 nan 0.000 0.534 38 N N 0.991 119.425 118.700 -0.443 0.000 2.747 38 N HA -0.184 4.556 4.740 0.000 0.000 0.249 38 N C -0.256 174.987 175.510 -0.444 0.000 1.107 38 N CA 0.349 52.835 53.050 -0.940 0.000 0.707 38 N CB -1.872 35.746 38.487 -1.447 0.000 1.054 38 N HN 0.744 nan 8.380 nan 0.000 0.555 39 F N 1.477 121.282 119.950 -0.241 0.000 2.607 39 F HA 0.112 4.639 4.527 0.000 0.000 0.374 39 F C 1.610 177.513 175.800 0.171 0.000 1.104 39 F CA 1.202 59.174 58.000 -0.047 0.000 1.296 39 F CB 0.649 39.610 39.000 -0.065 0.000 1.085 39 F HN 0.171 nan 8.300 nan 0.000 0.584 40 S N 2.954 118.257 115.700 -0.663 0.000 2.744 40 S HA 0.538 5.009 4.470 0.000 0.000 0.265 40 S C 0.054 174.233 174.600 -0.702 0.000 1.065 40 S CA 0.156 58.134 58.200 -0.370 0.000 1.191 40 S CB 0.118 63.392 63.200 0.125 0.000 1.150 40 S HN 1.277 nan 8.310 nan 0.000 0.646 41 G N 0.677 108.819 108.800 -1.097 0.000 2.411 41 G HA2 0.472 4.433 3.960 0.000 0.000 0.295 41 G HA3 0.472 4.433 3.960 0.000 0.000 0.295 41 G C -1.701 173.162 174.900 -0.062 0.000 1.542 41 G CA -0.478 44.317 45.100 -0.508 0.000 0.814 41 G HN 0.751 nan 8.290 nan 0.000 0.557 42 Y N -1.141 119.254 120.300 0.158 0.000 2.536 42 Y HA 0.866 5.416 4.550 0.000 0.000 0.347 42 Y C -0.449 175.581 175.900 0.217 0.000 1.000 42 Y CA -1.478 56.772 58.100 0.249 0.000 1.051 42 Y CB 2.146 40.778 38.460 0.287 0.000 1.259 42 Y HN 0.658 nan 8.280 nan 0.000 0.468 43 Q N 3.011 123.029 119.800 0.363 0.000 2.321 43 Q HA 0.687 5.028 4.340 0.000 0.000 0.270 43 Q C -1.857 174.384 176.000 0.402 0.000 1.032 43 Q CA -1.066 54.942 55.803 0.343 0.000 0.784 43 Q CB 2.381 31.256 28.738 0.229 0.000 1.264 43 Q HN 0.947 nan 8.270 nan 0.000 0.448 44 V N 1.103 121.306 119.914 0.480 0.000 2.769 44 V HA 0.707 4.827 4.120 0.000 0.000 0.312 44 V C -1.219 175.086 176.094 0.352 0.000 1.061 44 V CA -0.942 61.590 62.300 0.386 0.000 0.931 44 V CB 2.008 34.082 31.823 0.418 0.000 1.010 44 V HN 0.851 nan 8.190 nan 0.000 0.433 45 N N 2.424 121.325 118.700 0.335 0.000 2.407 45 N HA 0.720 5.461 4.740 0.000 0.000 0.277 45 N C -1.276 174.393 175.510 0.264 0.000 0.995 45 N CA -0.474 52.741 53.050 0.275 0.000 0.903 45 N CB 1.388 40.004 38.487 0.215 0.000 1.218 45 N HN 0.866 nan 8.380 nan 0.000 0.487 46 I N 1.930 122.627 120.570 0.211 0.000 2.465 46 I HA 0.363 4.534 4.170 0.000 0.000 0.291 46 I C -0.506 175.719 176.117 0.179 0.000 1.014 46 I CA -0.976 60.402 61.300 0.129 0.000 1.093 46 I CB 1.950 40.005 38.000 0.092 0.000 1.267 46 I HN 0.365 nan 8.210 nan 0.000 0.431 47 K N 6.782 127.253 120.400 0.118 0.000 2.323 47 K HA 0.547 4.868 4.320 0.000 0.000 0.259 47 K C -1.528 175.132 176.600 0.101 0.000 0.947 47 K CA -0.427 55.910 56.287 0.083 0.000 0.819 47 K CB 0.998 33.516 32.500 0.030 0.000 1.109 47 K HN 0.479 nan 8.250 nan 0.000 0.429 48 Y N -0.474 119.796 120.300 -0.050 0.000 2.634 48 Y HA 0.561 5.111 4.550 0.000 0.000 0.340 48 Y C -0.779 175.072 175.900 -0.082 0.000 1.058 48 Y CA -1.424 56.593 58.100 -0.138 0.000 1.081 48 Y CB 1.187 39.489 38.460 -0.262 0.000 1.295 48 Y HN 0.441 nan 8.280 nan 0.000 0.487 49 D N 2.931 123.309 120.400 -0.037 0.000 2.380 49 D HA 0.260 4.900 4.640 0.000 0.000 0.230 49 D C -1.917 174.376 176.300 -0.013 0.000 1.154 49 D CA -2.716 51.234 54.000 -0.083 0.000 0.859 49 D CB 1.520 42.294 40.800 -0.044 0.000 1.045 49 D HN 0.423 nan 8.370 nan 0.000 0.495 50 P HA -0.032 nan 4.420 nan 0.000 0.245 50 P C 1.003 178.336 177.300 0.055 0.000 1.212 50 P CA 0.537 63.648 63.100 0.019 0.000 0.774 50 P CB 0.062 31.697 31.700 -0.110 0.000 0.999 51 T N -4.156 110.406 114.554 0.014 0.000 3.067 51 T HA 0.076 4.427 4.350 0.000 0.000 0.257 51 T C 1.573 176.285 174.700 0.019 0.000 1.105 51 T CA 0.444 62.553 62.100 0.014 0.000 1.104 51 T CB -0.693 68.172 68.868 -0.004 0.000 0.925 51 T HN -0.117 nan 8.240 nan 0.000 0.498 52 V N 0.196 120.126 119.914 0.026 0.000 3.048 52 V HA 0.462 4.582 4.120 0.000 0.000 0.241 52 V C 0.689 176.798 176.094 0.024 0.000 1.129 52 V CA 0.309 62.614 62.300 0.009 0.000 1.128 52 V CB 0.095 31.907 31.823 -0.019 0.000 0.849 52 V HN 0.395 nan 8.190 nan 0.000 0.475 53 L N 0.595 121.869 121.223 0.084 0.000 2.381 53 L HA 0.587 4.927 4.340 0.000 0.000 0.268 53 L C -0.645 176.355 176.870 0.218 0.000 0.997 53 L CA -0.213 54.688 54.840 0.102 0.000 0.818 53 L CB 2.148 44.198 42.059 -0.015 0.000 1.310 53 L HN 0.149 nan 8.230 nan 0.000 0.416 54 Q N 2.055 121.932 119.800 0.128 0.000 2.333 54 Q HA 0.637 4.977 4.340 0.000 0.000 0.268 54 Q C -0.822 175.128 176.000 -0.083 0.000 1.007 54 Q CA -0.708 55.153 55.803 0.097 0.000 0.810 54 Q CB 2.113 30.879 28.738 0.046 0.000 1.264 54 Q HN 0.769 nan 8.270 nan 0.000 0.452 55 A N 3.357 126.035 122.820 -0.236 0.000 2.450 55 A HA 0.502 4.823 4.320 0.000 0.000 0.255 55 A C -0.193 176.956 177.584 -0.725 0.000 1.096 55 A CA -0.164 51.422 52.037 -0.752 0.000 0.778 55 A CB 0.134 18.626 19.000 -0.847 0.000 1.031 55 A HN 0.671 nan 8.150 nan 0.000 0.494 56 V N 0.976 120.351 119.914 -0.898 0.000 3.130 56 V HA 0.574 4.695 4.120 0.000 0.000 0.310 56 V C -0.215 175.570 176.094 -0.516 0.000 1.158 56 V CA -1.343 60.639 62.300 -0.530 0.000 1.029 56 V CB 1.931 33.605 31.823 -0.248 0.000 1.057 56 V HN 0.853 nan 8.190 nan 0.000 0.436 57 N N 3.192 121.852 118.700 -0.066 0.000 2.470 57 N HA 0.328 5.069 4.740 0.000 0.000 0.268 57 N C -1.615 173.873 175.510 -0.037 0.000 1.136 57 N CA -1.601 51.503 53.050 0.090 0.000 0.961 57 N CB 1.810 40.401 38.487 0.172 0.000 1.067 57 N HN 0.649 nan 8.380 nan 0.000 0.468 58 P HA -0.010 nan 4.420 nan 0.000 0.233 58 P C 0.315 177.601 177.300 -0.024 0.000 1.167 58 P CA 1.023 64.086 63.100 -0.062 0.000 0.770 58 P CB 0.584 32.248 31.700 -0.061 0.000 0.837 59 K N -0.479 119.920 120.400 -0.002 0.000 2.287 59 K HA 0.048 4.368 4.320 0.000 0.000 0.199 59 K C 1.994 178.596 176.600 0.004 0.000 1.061 59 K CA 1.551 57.840 56.287 0.003 0.000 0.976 59 K CB -0.102 32.406 32.500 0.013 0.000 0.898 59 K HN 0.150 nan 8.250 nan 0.000 0.492 60 T N -3.041 111.520 114.554 0.011 0.000 3.022 60 T HA 0.191 4.542 4.350 0.000 0.000 0.250 60 T C 1.492 176.195 174.700 0.005 0.000 1.060 60 T CA 0.575 62.682 62.100 0.012 0.000 1.013 60 T CB 0.651 69.533 68.868 0.023 0.000 0.982 60 T HN 0.308 nan 8.240 nan 0.000 0.508 61 G N 1.156 109.951 108.800 -0.007 0.000 2.212 61 G HA2 -0.268 3.692 3.960 0.000 0.000 0.266 61 G HA3 -0.268 3.692 3.960 0.000 0.000 0.266 61 G C 0.159 175.054 174.900 -0.010 0.000 0.978 61 G CA 0.151 45.239 45.100 -0.021 0.000 0.632 61 G HN 0.748 nan 8.290 nan 0.000 0.537 62 V N 1.799 121.724 119.914 0.019 0.000 2.572 62 V HA 0.513 4.633 4.120 0.000 0.000 0.291 62 V C 1.310 177.443 176.094 0.065 0.000 1.039 62 V CA -0.100 62.226 62.300 0.042 0.000 1.055 62 V CB 0.963 32.819 31.823 0.056 0.000 0.969 62 V HN 1.220 nan 8.190 nan 0.000 0.482 63 A N 5.715 128.568 122.820 0.055 0.000 2.546 63 A HA 0.226 4.547 4.320 0.000 0.000 0.243 63 A C -0.157 177.546 177.584 0.199 0.000 1.063 63 A CA -0.065 52.015 52.037 0.072 0.000 0.757 63 A CB -0.350 18.686 19.000 0.060 0.000 0.991 63 A HN 0.615 nan 8.150 nan 0.000 0.503 64 Y N 1.915 122.207 120.300 -0.014 0.000 2.712 64 Y HA 0.196 4.746 4.550 0.000 0.000 0.333 64 Y C 1.729 177.674 175.900 0.075 0.000 1.225 64 Y CA 0.462 58.574 58.100 0.021 0.000 1.499 64 Y CB 0.179 38.621 38.460 -0.030 0.000 1.288 64 Y HN 0.885 nan 8.280 nan 0.000 0.575 65 T N -1.350 113.329 114.554 0.208 0.000 2.892 65 T HA 0.245 4.595 4.350 0.000 0.000 0.280 65 T C 1.060 175.881 174.700 0.202 0.000 1.004 65 T CA -0.804 61.394 62.100 0.162 0.000 0.950 65 T CB 0.681 69.602 68.868 0.089 0.000 1.309 65 T HN 0.403 nan 8.240 nan 0.000 0.592 66 N N 0.700 119.478 118.700 0.130 0.000 2.453 66 N HA -0.020 4.721 4.740 0.000 0.000 0.183 66 N C 1.489 176.959 175.510 -0.067 0.000 1.041 66 N CA 1.161 54.270 53.050 0.098 0.000 0.900 66 N CB -0.279 38.241 38.487 0.056 0.000 0.961 66 N HN 0.751 nan 8.380 nan 0.000 0.443 67 S N -2.149 113.516 115.700 -0.058 0.000 2.593 67 S HA 0.283 4.754 4.470 0.000 0.000 0.236 67 S C 0.419 174.935 174.600 -0.139 0.000 0.991 67 S CA -0.685 57.428 58.200 -0.144 0.000 0.963 67 S CB 0.286 63.435 63.200 -0.085 0.000 0.865 67 S HN -0.143 nan 8.310 nan 0.000 0.488 68 S N 2.287 117.933 115.700 -0.089 0.000 2.562 68 S HA 0.388 4.858 4.470 0.000 0.000 0.281 68 S C 0.137 174.597 174.600 -0.234 0.000 1.333 68 S CA -0.435 57.630 58.200 -0.224 0.000 1.052 68 S CB 0.316 63.195 63.200 -0.536 0.000 0.884 68 S HN 0.472 nan 8.310 nan 0.000 0.506 69 L N 4.615 125.704 121.223 -0.224 0.000 2.350 69 L HA 0.390 4.730 4.340 0.000 0.000 0.275 69 L C -1.853 174.932 176.870 -0.142 0.000 1.099 69 L CA -2.017 52.749 54.840 -0.123 0.000 0.808 69 L CB 0.163 42.189 42.059 -0.056 0.000 1.149 69 L HN 0.394 nan 8.230 nan 0.000 0.442 70 P HA 0.085 nan 4.420 nan 0.000 0.272 70 P C -0.497 176.859 177.300 0.093 0.000 1.223 70 P CA -0.342 62.822 63.100 0.107 0.000 0.784 70 P CB 0.524 32.333 31.700 0.182 0.000 0.923 71 T N 1.539 116.155 114.554 0.102 0.000 2.884 71 T HA 0.180 4.531 4.350 0.000 0.000 0.298 71 T C 0.542 175.286 174.700 0.073 0.000 0.998 71 T CA 0.054 62.197 62.100 0.072 0.000 1.124 71 T CB -0.019 68.883 68.868 0.057 0.000 0.931 71 T HN 0.272 nan 8.240 nan 0.000 0.531 72 S N 1.777 117.516 115.700 0.066 0.000 2.576 72 S HA 0.466 4.936 4.470 0.000 0.000 0.276 72 S C 1.099 175.734 174.600 0.059 0.000 1.339 72 S CA -0.722 57.522 58.200 0.074 0.000 1.039 72 S CB 0.936 64.173 63.200 0.062 0.000 0.902 72 S HN 0.867 nan 8.310 nan 0.000 0.516 73 G N 0.970 109.808 108.800 0.063 0.000 2.630 73 G HA2 0.291 4.251 3.960 0.000 0.000 0.223 73 G HA3 0.291 4.251 3.960 0.000 0.000 0.223 73 G C 0.314 175.241 174.900 0.044 0.000 1.434 73 G CA -0.433 44.692 45.100 0.041 0.000 1.057 73 G HN 0.706 nan 8.290 nan 0.000 0.570 74 E N -1.000 119.221 120.200 0.035 0.000 2.158 74 E HA 0.082 4.432 4.350 0.000 0.000 0.191 74 E C 0.732 177.373 176.600 0.068 0.000 0.982 74 E CA 0.272 56.697 56.400 0.042 0.000 0.823 74 E CB -0.009 29.708 29.700 0.028 0.000 0.766 74 E HN 0.148 nan 8.360 nan 0.000 0.468 75 L N 0.795 122.062 121.223 0.073 0.000 2.399 75 L HA 0.254 4.594 4.340 0.000 0.000 0.265 75 L C 0.572 177.492 176.870 0.083 0.000 1.089 75 L CA -0.466 54.440 54.840 0.110 0.000 0.802 75 L CB 0.831 42.965 42.059 0.124 0.000 1.180 75 L HN 0.203 nan 8.230 nan 0.000 0.454 76 L N 1.017 122.244 121.223 0.007 0.000 4.089 76 L HA -0.186 4.155 4.340 0.000 0.000 0.408 76 L C 0.619 177.506 176.870 0.029 0.000 1.184 76 L CA 0.103 54.745 54.840 -0.330 0.000 0.947 76 L CB -1.750 40.124 42.059 -0.308 0.000 2.066 76 L HN 0.655 nan 8.230 nan 0.000 0.851 77 V N -4.773 115.250 119.914 0.181 0.000 3.380 77 V HA 0.273 4.394 4.120 0.000 0.000 0.307 77 V C 1.202 177.378 176.094 0.137 0.000 1.434 77 V CA 0.528 62.917 62.300 0.148 0.000 1.075 77 V CB 1.241 33.113 31.823 0.081 0.000 0.954 77 V HN 0.344 nan 8.190 nan 0.000 0.444 78 S N 1.471 117.286 115.700 0.192 0.000 2.443 78 S HA 0.124 4.594 4.470 0.000 0.000 0.284 78 S C 1.212 175.706 174.600 -0.176 0.000 1.206 78 S CA 0.451 58.589 58.200 -0.104 0.000 1.074 78 S CB 0.622 63.587 63.200 -0.391 0.000 0.963 78 S HN 0.743 nan 8.310 nan 0.000 0.501 79 E N 3.695 123.812 120.200 -0.138 0.000 2.097 79 E HA -0.233 4.118 4.350 0.000 0.000 0.196 79 E C 0.751 177.240 176.600 -0.185 0.000 1.000 79 E CA 1.902 58.236 56.400 -0.109 0.000 0.804 79 E CB -0.115 29.539 29.700 -0.077 0.000 0.740 79 E HN 0.768 nan 8.360 nan 0.000 0.454 80 D N -0.354 119.854 120.400 -0.320 0.000 2.228 80 D HA -0.196 4.444 4.640 0.000 0.000 0.203 80 D C 0.877 177.007 176.300 -0.284 0.000 0.988 80 D CA 1.169 54.962 54.000 -0.346 0.000 0.864 80 D CB -0.236 40.269 40.800 -0.492 0.000 0.928 80 D HN 0.537 nan 8.370 nan 0.000 0.469 81 Y N -0.742 119.344 120.300 -0.357 0.000 2.468 81 Y HA 0.304 4.854 4.550 0.000 0.000 0.268 81 Y C 1.458 177.184 175.900 -0.289 0.000 1.177 81 Y CA -0.414 57.364 58.100 -0.536 0.000 1.265 81 Y CB 0.456 38.095 38.460 -1.369 0.000 1.103 81 Y HN -0.115 nan 8.280 nan 0.000 0.522 82 G N 2.788 111.579 108.800 -0.015 0.000 2.359 82 G HA2 -0.239 3.721 3.960 0.000 0.000 0.298 82 G HA3 -0.239 3.721 3.960 0.000 0.000 0.298 82 G C -2.699 172.285 174.900 0.139 0.000 1.030 82 G CA -0.784 44.345 45.100 0.048 0.000 1.149 82 G HN 0.187 nan 8.290 nan 0.000 0.512 83 P HA 0.471 nan 4.420 nan 0.000 0.271 83 P C 0.567 177.894 177.300 0.045 0.000 1.216 83 P CA -0.059 63.147 63.100 0.175 0.000 0.776 83 P CB 0.948 32.753 31.700 0.176 0.000 0.881 84 I N 0.303 120.867 120.570 -0.010 0.000 2.582 84 I HA 0.687 4.858 4.170 0.000 0.000 0.292 84 I C -1.066 175.006 176.117 -0.075 0.000 1.066 84 I CA -1.347 59.931 61.300 -0.037 0.000 1.053 84 I CB 2.421 40.396 38.000 -0.041 0.000 1.241 84 I HN 0.092 nan 8.210 nan 0.000 0.421 85 V N 5.218 125.097 119.914 -0.059 0.000 2.735 85 V HA 0.622 4.742 4.120 0.000 0.000 0.310 85 V C -1.090 174.972 176.094 -0.054 0.000 1.061 85 V CA -0.032 62.228 62.300 -0.066 0.000 0.913 85 V CB 2.105 33.911 31.823 -0.028 0.000 1.005 85 V HN 1.020 nan 8.190 nan 0.000 0.428 86 Q N 3.308 123.075 119.800 -0.054 0.000 2.391 86 Q HA 0.674 5.014 4.340 0.000 0.000 0.279 86 Q C -1.008 174.966 176.000 -0.043 0.000 1.028 86 Q CA -0.421 55.350 55.803 -0.055 0.000 0.836 86 Q CB 2.329 31.030 28.738 -0.061 0.000 1.414 86 Q HN 1.025 nan 8.270 nan 0.000 0.397 87 G N 1.005 109.741 108.800 -0.107 0.000 2.530 87 G HA2 0.597 4.557 3.960 0.000 0.000 0.316 87 G HA3 0.597 4.557 3.960 0.000 0.000 0.316 87 G C -1.377 173.200 174.900 -0.538 0.000 1.298 87 G CA -0.331 44.627 45.100 -0.236 0.000 0.948 87 G HN 0.357 nan 8.290 nan 0.000 0.486 88 V N 4.782 124.354 119.914 -0.569 0.000 2.398 88 V HA 0.396 4.516 4.120 0.000 0.000 0.282 88 V C -0.824 175.096 176.094 -0.289 0.000 1.014 88 V CA -0.851 61.216 62.300 -0.389 0.000 0.838 88 V CB 0.728 32.475 31.823 -0.127 0.000 1.018 88 V HN 0.793 nan 8.190 nan 0.000 0.432 89 H N 2.854 121.966 119.070 0.070 0.000 2.737 89 H HA 0.609 5.166 4.556 0.000 0.000 0.358 89 H C -0.668 174.714 175.328 0.090 0.000 1.187 89 H CA -1.233 54.880 56.048 0.107 0.000 1.221 89 H CB 2.202 32.057 29.762 0.156 0.000 1.799 89 H HN 0.388 nan 8.280 nan 0.000 0.568 90 K N 1.795 122.334 120.400 0.232 0.000 2.540 90 K HA 0.222 4.542 4.320 0.000 0.000 0.218 90 K C 0.742 177.418 176.600 0.125 0.000 1.017 90 K CA -0.362 56.008 56.287 0.137 0.000 1.029 90 K CB 1.111 33.660 32.500 0.081 0.000 1.348 90 K HN 0.301 nan 8.250 nan 0.000 0.508 91 I N 1.126 121.794 120.570 0.163 0.000 2.226 91 I HA -0.274 3.896 4.170 0.000 0.000 0.245 91 I C 2.452 178.613 176.117 0.074 0.000 1.100 91 I CA 1.679 63.085 61.300 0.175 0.000 1.374 91 I CB -1.211 36.913 38.000 0.206 0.000 1.057 91 I HN 0.482 nan 8.210 nan 0.000 0.413 92 S N 0.672 116.404 115.700 0.052 0.000 2.400 92 S HA -0.195 4.276 4.470 0.000 0.000 0.232 92 S C 1.564 176.144 174.600 -0.033 0.000 1.025 92 S CA 1.210 59.419 58.200 0.015 0.000 0.993 92 S CB -0.558 62.655 63.200 0.022 0.000 0.808 92 S HN 0.593 nan 8.310 nan 0.000 0.478 93 E N 0.759 120.931 120.200 -0.047 0.000 2.474 93 E HA 0.305 4.655 4.350 0.000 0.000 0.195 93 E C 0.897 177.371 176.600 -0.210 0.000 1.039 93 E CA 0.065 56.412 56.400 -0.088 0.000 0.881 93 E CB -0.017 29.659 29.700 -0.040 0.000 0.970 93 E HN 0.684 nan 8.360 nan 0.000 0.486 94 G N 2.215 110.807 108.800 -0.346 0.000 2.295 94 G HA2 -0.281 3.679 3.960 0.000 0.000 0.287 94 G HA3 -0.281 3.679 3.960 0.000 0.000 0.287 94 G C -0.057 174.525 174.900 -0.531 0.000 1.055 94 G CA 0.174 44.715 45.100 -0.932 0.000 0.922 94 G HN 0.232 nan 8.290 nan 0.000 0.503 95 I N 0.131 120.642 120.570 -0.098 0.000 2.389 95 I HA 0.468 4.638 4.170 0.000 0.000 0.288 95 I C 0.456 176.728 176.117 0.258 0.000 0.999 95 I CA -0.921 60.436 61.300 0.096 0.000 1.129 95 I CB 1.522 39.573 38.000 0.084 0.000 1.288 95 I HN -0.025 nan 8.210 nan 0.000 0.444 96 L N 6.327 127.735 121.223 0.307 0.000 2.317 96 L HA 0.522 4.862 4.340 0.000 0.000 0.281 96 L C -0.155 176.939 176.870 0.373 0.000 1.024 96 L CA -0.534 54.475 54.840 0.283 0.000 0.810 96 L CB 1.374 43.501 42.059 0.113 0.000 1.240 96 L HN 0.576 nan 8.230 nan 0.000 0.427 97 N N 4.174 123.212 118.700 0.562 0.000 2.491 97 N HA 0.503 5.243 4.740 0.000 0.000 0.274 97 N C -1.653 174.071 175.510 0.358 0.000 1.023 97 N CA -0.349 52.917 53.050 0.359 0.000 0.902 97 N CB 1.570 40.198 38.487 0.236 0.000 1.267 97 N HN 0.506 nan 8.380 nan 0.000 0.503 98 L N 1.663 123.104 121.223 0.364 0.000 2.365 98 L HA 0.539 4.879 4.340 0.000 0.000 0.273 98 L C -0.208 176.855 176.870 0.322 0.000 1.000 98 L CA -0.608 54.458 54.840 0.376 0.000 0.819 98 L CB 2.033 44.377 42.059 0.475 0.000 1.284 98 L HN 0.344 nan 8.230 nan 0.000 0.418 99 S N 2.364 118.098 115.700 0.057 0.000 2.547 99 S HA 0.690 5.161 4.470 0.000 0.000 0.281 99 S C -1.003 173.319 174.600 -0.464 0.000 1.118 99 S CA -0.744 57.304 58.200 -0.254 0.000 0.947 99 S CB 2.530 65.676 63.200 -0.089 0.000 1.053 99 S HN 0.584 nan 8.310 nan 0.000 0.482 100 R N 1.443 121.418 120.500 -0.874 0.000 2.548 100 R HA 0.662 5.002 4.340 0.000 0.000 0.280 100 R C -1.693 174.332 176.300 -0.458 0.000 1.061 100 R CA -0.182 55.603 56.100 -0.525 0.000 0.915 100 R CB 1.458 31.538 30.300 -0.366 0.000 1.210 100 R HN 0.649 nan 8.270 nan 0.000 0.442 101 S N 2.232 117.755 115.700 -0.295 0.000 2.546 101 S HA 0.394 4.865 4.470 0.000 0.000 0.274 101 S C -1.347 173.157 174.600 -0.160 0.000 1.121 101 S CA -0.537 57.498 58.200 -0.275 0.000 0.887 101 S CB 1.012 64.065 63.200 -0.245 0.000 1.094 101 S HN 0.465 nan 8.310 nan 0.000 0.474 102 Y N 1.264 121.471 120.300 -0.154 0.000 2.480 102 Y HA 0.103 4.653 4.550 0.000 0.000 0.338 102 Y C 2.104 177.947 175.900 -0.094 0.000 1.220 102 Y CA 0.192 58.227 58.100 -0.109 0.000 1.430 102 Y CB 0.824 39.190 38.460 -0.158 0.000 1.311 102 Y HN 0.854 nan 8.280 nan 0.000 0.575 103 T N -2.137 112.490 114.554 0.122 0.000 2.955 103 T HA 0.233 4.583 4.350 0.000 0.000 0.251 103 T C 0.757 175.468 174.700 0.019 0.000 1.002 103 T CA 0.199 62.316 62.100 0.029 0.000 0.970 103 T CB 0.178 69.047 68.868 0.002 0.000 1.091 103 T HN 0.583 nan 8.240 nan 0.000 0.495 104 A N 1.956 124.793 122.820 0.028 0.000 3.091 104 A HA 0.623 4.944 4.320 0.000 0.000 0.264 104 A C 1.363 178.943 177.584 -0.008 0.000 1.673 104 A CA -0.429 51.614 52.037 0.010 0.000 1.362 104 A CB -1.082 17.936 19.000 0.029 0.000 1.137 104 A HN 0.541 nan 8.150 nan 0.000 0.617 105 L N -0.379 120.835 121.223 -0.015 0.000 2.217 105 L HA -0.110 4.231 4.340 0.000 0.000 0.211 105 L C 2.453 179.224 176.870 -0.166 0.000 1.107 105 L CA 1.352 56.176 54.840 -0.026 0.000 0.783 105 L CB -0.240 41.812 42.059 -0.012 0.000 0.919 105 L HN 0.787 nan 8.230 nan 0.000 0.442 106 E N 0.574 120.687 120.200 -0.145 0.000 2.077 106 E HA -0.181 4.170 4.350 0.000 0.000 0.193 106 E C 2.236 178.720 176.600 -0.194 0.000 0.989 106 E CA 1.335 57.620 56.400 -0.193 0.000 0.800 106 E CB 0.176 29.804 29.700 -0.120 0.000 0.746 106 E HN 0.250 nan 8.360 nan 0.000 0.452 107 V N 0.923 120.781 119.914 -0.094 0.000 2.287 107 V HA -0.268 3.852 4.120 0.000 0.000 0.248 107 V C 2.253 178.315 176.094 -0.054 0.000 1.053 107 V CA 2.042 64.336 62.300 -0.010 0.000 1.027 107 V CB -0.803 31.089 31.823 0.114 0.000 0.646 107 V HN 0.426 nan 8.190 nan 0.000 0.447 108 Y N 1.566 121.577 120.300 -0.482 0.000 2.145 108 Y HA -0.177 4.373 4.550 0.000 0.000 0.286 108 Y C 2.706 178.232 175.900 -0.624 0.000 1.145 108 Y CA 1.561 59.104 58.100 -0.929 0.000 1.148 108 Y CB -0.575 37.293 38.460 -0.986 0.000 0.981 108 Y HN 0.154 nan 8.280 nan 0.000 0.507 109 R N -0.010 119.946 120.500 -0.906 0.000 2.091 109 R HA -0.173 4.167 4.340 0.000 0.000 0.238 109 R C 2.466 178.238 176.300 -0.880 0.000 1.136 109 R CA 1.385 56.525 56.100 -1.599 0.000 0.959 109 R CB -0.808 28.630 30.300 -1.438 0.000 0.856 109 R HN 0.401 nan 8.270 nan 0.000 0.437 110 A N 1.336 123.878 122.820 -0.465 0.000 2.019 110 A HA -0.186 4.134 4.320 0.000 0.000 0.219 110 A C 2.225 179.729 177.584 -0.134 0.000 1.164 110 A CA 1.819 53.711 52.037 -0.241 0.000 0.644 110 A CB -0.540 18.377 19.000 -0.138 0.000 0.805 110 A HN 0.469 nan 8.150 nan 0.000 0.449 111 S N -0.503 115.150 115.700 -0.077 0.000 2.442 111 S HA -0.149 4.321 4.470 0.000 0.000 0.236 111 S C 0.689 175.332 174.600 0.071 0.000 1.007 111 S CA 1.101 59.345 58.200 0.074 0.000 0.965 111 S CB -0.580 62.776 63.200 0.260 0.000 0.773 111 S HN 0.650 nan 8.310 nan 0.000 0.504 112 E N 0.209 120.414 120.200 0.008 0.000 2.494 112 E HA -0.180 4.170 4.350 0.000 0.000 0.249 112 E C -0.279 176.454 176.600 0.221 0.000 1.184 112 E CA 0.747 57.227 56.400 0.133 0.000 0.727 112 E CB -1.940 27.801 29.700 0.069 0.000 1.281 112 E HN 0.471 nan 8.360 nan 0.000 0.405 113 S N 0.588 116.457 115.700 0.281 0.000 2.216 113 S HA 0.280 4.750 4.470 0.000 0.000 0.156 113 S C -2.374 172.412 174.600 0.310 0.000 1.665 113 S CA -1.338 57.010 58.200 0.246 0.000 1.262 113 S CB 0.750 64.086 63.200 0.226 0.000 1.207 113 S HN 0.038 nan 8.310 nan 0.000 0.427 114 P HA 0.239 nan 4.420 nan 0.000 0.272 114 P C -0.828 176.586 177.300 0.190 0.000 1.223 114 P CA -0.210 62.878 63.100 -0.020 0.000 0.784 114 P CB 0.623 32.016 31.700 -0.511 0.000 0.923 115 E N 1.485 121.905 120.200 0.365 0.000 2.130 115 E HA 0.134 4.485 4.350 0.000 0.000 0.284 115 E C 0.277 176.985 176.600 0.181 0.000 1.018 115 E CA -0.133 56.435 56.400 0.280 0.000 0.817 115 E CB 0.874 30.795 29.700 0.367 0.000 1.078 115 E HN 0.478 nan 8.360 nan 0.000 0.396 116 E N 1.260 121.480 120.200 0.033 0.000 2.508 116 E HA 0.089 4.439 4.350 0.000 0.000 0.217 116 E C -0.382 176.104 176.600 -0.190 0.000 0.896 116 E CA 0.267 56.621 56.400 -0.077 0.000 1.118 116 E CB 1.242 30.886 29.700 -0.092 0.000 1.133 116 E HN 0.217 nan 8.360 nan 0.000 0.526 117 T N 0.572 115.036 114.554 -0.150 0.000 3.071 117 T HA 0.617 4.968 4.350 0.000 0.000 0.311 117 T C -0.380 174.242 174.700 -0.131 0.000 1.042 117 T CA -0.243 61.745 62.100 -0.186 0.000 1.028 117 T CB 1.883 70.663 68.868 -0.146 0.000 1.068 117 T HN 0.311 nan 8.240 nan 0.000 0.451 118 G N 1.714 110.420 108.800 -0.157 0.000 2.369 118 G HA2 0.388 4.349 3.960 0.000 0.000 0.293 118 G HA3 0.388 4.349 3.960 0.000 0.000 0.293 118 G C -0.560 174.273 174.900 -0.112 0.000 1.301 118 G CA -0.290 44.752 45.100 -0.096 0.000 0.913 118 G HN 0.964 nan 8.290 nan 0.000 0.540 119 T N -0.666 113.851 114.554 -0.061 0.000 2.889 119 T HA 0.643 4.993 4.350 0.000 0.000 0.291 119 T C 1.338 176.010 174.700 -0.046 0.000 0.995 119 T CA -0.382 61.683 62.100 -0.058 0.000 1.092 119 T CB 1.443 70.296 68.868 -0.025 0.000 0.954 119 T HN 0.620 nan 8.240 nan 0.000 0.506 120 L N 0.965 122.142 121.223 -0.077 0.000 2.500 120 L HA 0.561 4.902 4.340 0.000 0.000 0.219 120 L C 1.103 177.981 176.870 0.012 0.000 1.057 120 L CA -0.018 54.797 54.840 -0.042 0.000 0.854 120 L CB -0.050 41.860 42.059 -0.248 0.000 1.078 120 L HN 0.939 nan 8.230 nan 0.000 0.480 121 A N -0.212 122.587 122.820 -0.036 0.000 2.594 121 A HA 0.643 4.963 4.320 0.000 0.000 0.296 121 A C -1.507 176.082 177.584 0.009 0.000 1.056 121 A CA -0.390 51.658 52.037 0.018 0.000 0.693 121 A CB 1.529 20.521 19.000 -0.012 0.000 1.278 121 A HN -0.199 nan 8.150 nan 0.000 0.408 122 V N 1.122 121.056 119.914 0.032 0.000 2.638 122 V HA 0.709 4.829 4.120 0.000 0.000 0.306 122 V C -0.518 175.573 176.094 -0.006 0.000 1.052 122 V CA -0.637 61.668 62.300 0.008 0.000 0.885 122 V CB 1.537 33.364 31.823 0.008 0.000 0.999 122 V HN 0.856 nan 8.190 nan 0.000 0.424 123 V N 2.484 122.337 119.914 -0.101 0.000 2.735 123 V HA 0.826 4.946 4.120 0.000 0.000 0.310 123 V C 0.575 176.387 176.094 -0.470 0.000 1.061 123 V CA -0.421 61.700 62.300 -0.299 0.000 0.913 123 V CB 2.253 33.810 31.823 -0.442 0.000 1.005 123 V HN 0.992 nan 8.190 nan 0.000 0.428 124 G N 1.961 110.395 108.800 -0.610 0.000 2.367 124 G HA2 0.657 4.617 3.960 0.000 0.000 0.314 124 G HA3 0.657 4.617 3.960 0.000 0.000 0.314 124 G C -1.264 173.127 174.900 -0.847 0.000 1.130 124 G CA -0.249 44.540 45.100 -0.517 0.000 0.864 124 G HN 0.432 nan 8.290 nan 0.000 0.486 125 F N 0.880 120.664 119.950 -0.276 0.000 2.427 125 F HA 0.397 4.925 4.527 0.000 0.000 0.348 125 F C 0.558 176.232 175.800 -0.211 0.000 1.125 125 F CA -0.841 56.980 58.000 -0.299 0.000 0.989 125 F CB 2.403 41.213 39.000 -0.316 0.000 1.165 125 F HN 0.258 nan 8.300 nan 0.000 0.442 126 K N 3.399 123.787 120.400 -0.021 0.000 2.227 126 K HA 0.506 4.826 4.320 0.000 0.000 0.280 126 K C -0.826 175.770 176.600 -0.007 0.000 1.041 126 K CA -0.527 55.742 56.287 -0.030 0.000 0.905 126 K CB 1.118 33.590 32.500 -0.048 0.000 1.068 126 K HN 0.465 nan 8.250 nan 0.000 0.470 127 V N 7.254 127.156 119.914 -0.021 0.000 2.446 127 V HA -0.011 4.109 4.120 0.000 0.000 0.276 127 V C 1.289 177.375 176.094 -0.013 0.000 1.030 127 V CA 0.133 62.419 62.300 -0.024 0.000 1.033 127 V CB 0.556 32.355 31.823 -0.040 0.000 0.993 127 V HN 0.843 nan 8.190 nan 0.000 0.477 128 L N 3.432 124.654 121.223 -0.003 0.000 2.202 128 L HA 0.183 4.523 4.340 0.000 0.000 0.205 128 L C 0.782 177.649 176.870 -0.006 0.000 1.083 128 L CA 0.826 55.667 54.840 0.002 0.000 0.790 128 L CB -0.039 42.030 42.059 0.017 0.000 0.942 128 L HN 0.638 nan 8.230 nan 0.000 0.452 129 Q N 0.134 119.927 119.800 -0.012 0.000 2.331 129 Q HA 0.264 4.604 4.340 0.000 0.000 0.272 129 Q C -0.920 175.063 176.000 -0.028 0.000 1.062 129 Q CA -0.488 55.305 55.803 -0.017 0.000 0.806 129 Q CB 2.787 31.516 28.738 -0.015 0.000 1.312 129 Q HN -0.064 nan 8.270 nan 0.000 0.431 130 K N 2.964 123.348 120.400 -0.027 0.000 2.171 130 K HA 0.179 4.499 4.320 0.000 0.000 0.274 130 K C -1.017 175.564 176.600 -0.032 0.000 1.110 130 K CA 0.301 56.568 56.287 -0.033 0.000 0.952 130 K CB 0.180 32.663 32.500 -0.029 0.000 1.309 130 K HN 0.384 nan 8.250 nan 0.000 0.414 131 K N 2.109 122.485 120.400 -0.040 0.000 2.543 131 K HA 0.308 4.629 4.320 0.000 0.000 0.255 131 K C -1.359 175.213 176.600 -0.047 0.000 0.934 131 K CA -0.737 55.528 56.287 -0.037 0.000 0.810 131 K CB 1.743 34.223 32.500 -0.032 0.000 1.315 131 K HN 0.544 nan 8.250 nan 0.000 0.433 132 A N 2.141 124.937 122.820 -0.041 0.000 2.548 132 A HA 0.254 4.574 4.320 0.000 0.000 0.247 132 A C -0.072 177.481 177.584 -0.051 0.000 1.067 132 A CA 0.863 52.873 52.037 -0.044 0.000 0.757 132 A CB 0.265 19.247 19.000 -0.031 0.000 0.996 132 A HN 0.594 nan 8.150 nan 0.000 0.504 133 T N 0.690 115.204 114.554 -0.067 0.000 2.853 133 T HA 0.681 5.032 4.350 0.000 0.000 0.311 133 T C -0.580 174.070 174.700 -0.083 0.000 1.307 133 T CA 0.152 62.206 62.100 -0.077 0.000 1.019 133 T CB 1.462 70.272 68.868 -0.096 0.000 1.264 133 T HN 1.334 nan 8.240 nan 0.000 0.497 134 T N 0.089 114.599 114.554 -0.072 0.000 2.876 134 T HA 0.773 5.123 4.350 0.000 0.000 0.289 134 T C -0.876 173.776 174.700 -0.080 0.000 1.014 134 T CA -0.678 61.389 62.100 -0.055 0.000 0.986 134 T CB 1.373 70.228 68.868 -0.021 0.000 1.021 134 T HN 0.424 nan 8.240 nan 0.000 0.458 135 V N 3.114 122.983 119.914 -0.075 0.000 2.459 135 V HA 0.764 4.884 4.120 0.000 0.000 0.295 135 V C 0.153 176.197 176.094 -0.083 0.000 1.029 135 V CA -0.746 61.484 62.300 -0.117 0.000 0.874 135 V CB 1.257 32.951 31.823 -0.215 0.000 0.985 135 V HN 1.067 nan 8.190 nan 0.000 0.438 136 V N 1.209 121.074 119.914 -0.082 0.000 2.876 136 V HA 0.686 4.806 4.120 0.000 0.000 0.312 136 V C -0.789 175.247 176.094 -0.098 0.000 1.085 136 V CA -1.019 61.243 62.300 -0.063 0.000 0.945 136 V CB 1.878 33.718 31.823 0.029 0.000 1.017 136 V HN 0.536 nan 8.190 nan 0.000 0.428 137 F N 1.998 121.987 119.950 0.065 0.000 2.495 137 F HA 0.628 5.155 4.527 0.000 0.000 0.365 137 F C 0.669 176.511 175.800 0.069 0.000 1.090 137 F CA 0.492 58.538 58.000 0.076 0.000 1.235 137 F CB 0.699 39.739 39.000 0.067 0.000 1.119 137 F HN 0.863 nan 8.300 nan 0.000 0.562 138 E N 2.272 122.619 120.200 0.245 0.000 2.343 138 E HA 0.175 4.526 4.350 0.000 0.000 0.278 138 E C -1.590 175.095 176.600 0.142 0.000 0.910 138 E CA -0.972 55.523 56.400 0.157 0.000 0.757 138 E CB 1.414 31.178 29.700 0.107 0.000 1.218 138 E HN 0.437 nan 8.360 nan 0.000 0.435 139 D N 1.384 121.849 120.400 0.108 0.000 2.419 139 D HA 0.082 4.722 4.640 0.000 0.000 0.236 139 D C -0.653 175.700 176.300 0.087 0.000 1.165 139 D CA 0.650 54.705 54.000 0.092 0.000 0.882 139 D CB 1.444 42.285 40.800 0.067 0.000 1.201 139 D HN 0.255 nan 8.370 nan 0.000 0.443 140 S N 0.245 115.996 115.700 0.086 0.000 2.536 140 S HA 0.183 4.653 4.470 0.000 0.000 0.287 140 S C 0.739 175.378 174.600 0.065 0.000 1.101 140 S CA -0.702 57.545 58.200 0.078 0.000 0.950 140 S CB 1.251 64.508 63.200 0.095 0.000 1.056 140 S HN 0.301 nan 8.310 nan 0.000 0.481 141 E N 1.415 121.647 120.200 0.054 0.000 2.171 141 E HA -0.154 4.196 4.350 0.000 0.000 0.197 141 E C 1.744 178.374 176.600 0.051 0.000 0.997 141 E CA 1.775 58.203 56.400 0.047 0.000 0.810 141 E CB -0.261 29.463 29.700 0.039 0.000 0.738 141 E HN 0.840 nan 8.360 nan 0.000 0.467 142 T N -1.541 113.048 114.554 0.058 0.000 3.113 142 T HA -0.018 4.332 4.350 0.000 0.000 0.263 142 T C 0.893 175.635 174.700 0.070 0.000 1.143 142 T CA 0.383 62.520 62.100 0.061 0.000 1.090 142 T CB -0.054 68.853 68.868 0.064 0.000 0.922 142 T HN -0.008 nan 8.240 nan 0.000 0.521 143 M N 1.898 121.542 119.600 0.074 0.000 2.746 143 M HA 0.327 4.808 4.480 0.000 0.000 0.209 143 M C -2.001 174.336 176.300 0.062 0.000 1.077 143 M CA -1.976 53.370 55.300 0.076 0.000 0.695 143 M CB 1.959 34.614 32.600 0.091 0.000 1.416 143 M HN -0.091 nan 8.290 nan 0.000 0.459 144 P HA -0.140 nan 4.420 nan 0.000 0.219 144 P C 0.236 177.559 177.300 0.040 0.000 1.146 144 P CA 1.434 64.561 63.100 0.044 0.000 0.808 144 P CB 0.095 31.820 31.700 0.040 0.000 0.779 145 N N -0.324 118.402 118.700 0.043 0.000 2.270 145 N HA 0.059 4.799 4.740 0.000 0.000 0.198 145 N C 1.120 176.647 175.510 0.028 0.000 1.117 145 N CA 0.124 53.193 53.050 0.033 0.000 0.845 145 N CB 0.289 38.797 38.487 0.036 0.000 0.980 145 N HN 0.118 nan 8.380 nan 0.000 0.486 146 G N 0.952 109.776 108.800 0.040 0.000 2.432 146 G HA2 0.297 4.257 3.960 0.000 0.000 0.239 146 G HA3 0.297 4.257 3.960 0.000 0.000 0.239 146 G C -0.087 174.834 174.900 0.035 0.000 1.291 146 G CA -0.243 44.886 45.100 0.049 0.000 0.863 146 G HN 0.177 nan 8.290 nan 0.000 0.560 147 I N 1.707 122.297 120.570 0.034 0.000 2.330 147 I HA 0.149 4.319 4.170 0.000 0.000 0.286 147 I C 0.611 176.734 176.117 0.011 0.000 1.025 147 I CA -0.294 60.997 61.300 -0.014 0.000 1.197 147 I CB 0.994 38.925 38.000 -0.115 0.000 1.358 147 I HN 0.624 nan 8.210 nan 0.000 0.467 148 T N 4.436 119.007 114.554 0.027 0.000 3.549 148 T HA -0.216 4.135 4.350 0.000 0.000 0.398 148 T C 1.172 175.941 174.700 0.116 0.000 0.766 148 T CA 0.830 62.969 62.100 0.066 0.000 2.007 148 T CB -1.327 67.577 68.868 0.060 0.000 1.727 148 T HN 1.265 nan 8.240 nan 0.000 0.693 149 G N 0.175 109.047 108.800 0.119 0.000 2.168 149 G HA2 -0.194 3.767 3.960 0.000 0.000 0.257 149 G HA3 -0.194 3.767 3.960 0.000 0.000 0.257 149 G C 0.224 175.226 174.900 0.170 0.000 0.997 149 G CA 0.724 45.923 45.100 0.165 0.000 0.708 149 G HN 1.910 nan 8.290 nan 0.000 0.520 150 T N -2.342 112.278 114.554 0.110 0.000 2.841 150 T HA 0.713 5.063 4.350 0.000 0.000 0.283 150 T C -0.499 174.265 174.700 0.106 0.000 1.000 150 T CA 0.042 62.202 62.100 0.100 0.000 0.977 150 T CB 2.704 71.584 68.868 0.020 0.000 0.979 150 T HN 0.368 nan 8.240 nan 0.000 0.446 151 T N 4.074 118.669 114.554 0.067 0.000 2.841 151 T HA 0.586 4.936 4.350 0.000 0.000 0.285 151 T C -0.608 173.993 174.700 -0.165 0.000 0.991 151 T CA -0.682 61.367 62.100 -0.084 0.000 0.966 151 T CB 0.718 69.483 68.868 -0.172 0.000 0.962 151 T HN 0.594 nan 8.240 nan 0.000 0.438 152 L N 3.516 124.587 121.223 -0.253 0.000 2.346 152 L HA 0.684 5.025 4.340 0.000 0.000 0.276 152 L C -1.011 175.651 176.870 -0.347 0.000 1.006 152 L CA -0.958 53.786 54.840 -0.159 0.000 0.817 152 L CB 1.496 43.447 42.059 -0.180 0.000 1.272 152 L HN 0.551 nan 8.230 nan 0.000 0.421 153 F N 0.937 120.891 119.950 0.007 0.000 2.523 153 F HA 0.450 4.977 4.527 0.000 0.000 0.329 153 F C 0.407 176.168 175.800 -0.065 0.000 1.061 153 F CA -0.736 57.250 58.000 -0.023 0.000 0.967 153 F CB 1.580 40.546 39.000 -0.057 0.000 1.218 153 F HN 0.549 nan 8.300 nan 0.000 0.480 154 N N -0.331 118.508 118.700 0.231 0.000 2.741 154 N HA 0.191 4.931 4.740 0.000 0.000 0.310 154 N C -0.152 175.480 175.510 0.205 0.000 1.295 154 N CA -0.939 52.185 53.050 0.124 0.000 0.893 154 N CB 0.161 38.714 38.487 0.109 0.000 1.247 154 N HN 0.688 nan 8.380 nan 0.000 0.596 155 W N -1.539 119.698 121.300 -0.106 0.000 3.204 155 W HA 0.290 4.950 4.660 0.000 0.000 0.249 155 W C -0.221 176.060 176.519 -0.397 0.000 1.322 155 W CA -0.655 56.541 57.345 -0.249 0.000 1.593 155 W CB -1.787 27.361 29.460 -0.520 0.000 1.122 155 W HN 0.523 nan 8.180 nan 0.000 0.710 156 Y N 0.909 121.413 120.300 0.340 0.000 2.482 156 Y HA 0.361 4.911 4.550 0.001 0.000 0.270 156 Y C 2.218 178.183 175.900 0.107 0.000 1.152 156 Y CA 0.505 58.701 58.100 0.160 0.000 1.292 156 Y CB -0.047 38.507 38.460 0.156 0.000 1.070 156 Y HN 0.131 nan 8.280 nan 0.000 0.528 157 G N 0.727 109.658 108.800 0.219 0.000 2.137 157 G HA2 -0.268 3.692 3.960 0.000 0.000 0.237 157 G HA3 -0.268 3.692 3.960 0.000 0.000 0.237 157 G C -0.549 174.490 174.900 0.232 0.000 1.002 157 G CA -0.193 44.976 45.100 0.116 0.000 0.702 157 G HN 0.272 nan 8.290 nan 0.000 0.515 158 N N 0.241 119.145 118.700 0.340 0.000 2.399 158 N HA 0.479 5.219 4.740 0.000 0.000 0.295 158 N C 0.454 176.183 175.510 0.365 0.000 1.048 158 N CA -0.613 52.628 53.050 0.318 0.000 0.886 158 N CB 0.941 39.572 38.487 0.239 0.000 1.185 158 N HN 0.315 nan 8.380 nan 0.000 0.487 159 R N 1.100 121.759 120.500 0.265 0.000 2.537 159 R HA 0.218 4.558 4.340 0.000 0.000 0.280 159 R C 0.096 176.417 176.300 0.035 0.000 1.058 159 R CA 0.042 56.140 56.100 -0.004 0.000 1.057 159 R CB 0.511 30.782 30.300 -0.049 0.000 0.973 159 R HN 0.501 nan 8.270 nan 0.000 0.438 160 I N 3.731 124.302 120.570 0.001 0.000 2.308 160 I HA 0.011 4.181 4.170 0.000 0.000 0.293 160 I C 1.118 177.331 176.117 0.161 0.000 1.078 160 I CA 0.365 61.719 61.300 0.091 0.000 1.292 160 I CB 0.950 38.995 38.000 0.076 0.000 1.423 160 I HN 0.521 nan 8.210 nan 0.000 0.493 161 Q N 3.989 123.857 119.800 0.114 0.000 2.247 161 Q HA 0.149 4.489 4.340 0.000 0.000 0.211 161 Q C 0.152 176.178 176.000 0.044 0.000 0.861 161 Q CA -0.077 55.773 55.803 0.078 0.000 0.949 161 Q CB 0.792 29.555 28.738 0.042 0.000 1.115 161 Q HN 0.817 nan 8.270 nan 0.000 0.507 162 S N -2.950 112.796 115.700 0.077 0.000 2.625 162 S HA 0.649 5.119 4.470 0.000 0.000 0.271 162 S C 0.465 175.125 174.600 0.101 0.000 1.161 162 S CA -0.110 58.110 58.200 0.034 0.000 0.820 162 S CB 1.551 64.764 63.200 0.022 0.000 1.137 162 S HN 0.263 nan 8.310 nan 0.000 0.470 163 G N -0.169 108.676 108.800 0.075 0.000 2.176 163 G HA2 -0.129 3.831 3.960 0.000 0.000 0.253 163 G HA3 -0.129 3.831 3.960 0.000 0.000 0.253 163 G C -0.273 174.758 174.900 0.219 0.000 0.979 163 G CA 0.837 46.013 45.100 0.125 0.000 0.641 163 G HN 2.088 nan 8.290 nan 0.000 0.530 164 Y N -1.132 119.215 120.300 0.079 0.000 2.625 164 Y HA 0.798 5.349 4.550 0.000 0.000 0.338 164 Y C -0.508 175.504 175.900 0.186 0.000 1.123 164 Y CA -2.096 56.059 58.100 0.091 0.000 1.046 164 Y CB 0.903 39.334 38.460 -0.048 0.000 1.299 164 Y HN 0.771 nan 8.280 nan 0.000 0.464 165 F N -0.352 119.580 119.950 -0.030 0.000 2.640 165 F HA 0.868 5.395 4.527 0.000 0.000 0.324 165 F C -1.901 173.914 175.800 0.025 0.000 1.077 165 F CA -1.868 56.048 58.000 -0.140 0.000 0.965 165 F CB 1.110 40.059 39.000 -0.085 0.000 1.351 165 F HN 0.374 nan 8.300 nan 0.000 0.487 166 V N 2.833 122.754 119.914 0.012 0.000 2.394 166 V HA 0.377 4.497 4.120 0.000 0.000 0.282 166 V C -0.065 176.018 176.094 -0.019 0.000 1.031 166 V CA -0.579 61.666 62.300 -0.091 0.000 0.881 166 V CB 1.187 32.964 31.823 -0.077 0.000 0.982 166 V HN 0.622 nan 8.190 nan 0.000 0.451 167 I N 5.124 125.618 120.570 -0.127 0.000 2.307 167 I HA 0.285 4.455 4.170 0.000 0.000 0.289 167 I C 0.234 176.385 176.117 0.057 0.000 1.021 167 I CA -0.489 60.773 61.300 -0.063 0.000 1.224 167 I CB 1.184 39.016 38.000 -0.280 0.000 1.376 167 I HN 0.549 nan 8.210 nan 0.000 0.470 168 Q N 7.675 127.541 119.800 0.110 0.000 2.364 168 Q HA 0.243 4.583 4.340 0.000 0.000 0.267 168 Q C -2.056 173.965 176.000 0.035 0.000 0.999 168 Q CA -1.348 54.538 55.803 0.139 0.000 0.886 168 Q CB 0.415 29.218 28.738 0.109 0.000 1.243 168 Q HN 0.382 nan 8.270 nan 0.000 0.415 169 P HA 0.091 nan 4.420 nan 0.000 0.274 169 P C 0.085 177.365 177.300 -0.033 0.000 1.246 169 P CA -0.226 62.781 63.100 -0.154 0.000 0.795 169 P CB 0.529 31.996 31.700 -0.388 0.000 1.006 170 G N 0.127 108.926 108.800 -0.002 0.000 2.611 170 G HA2 0.092 4.053 3.960 0.000 0.000 0.273 170 G HA3 0.092 4.053 3.960 0.000 0.000 0.273 170 G C -0.368 174.627 174.900 0.158 0.000 1.305 170 G CA -0.441 44.706 45.100 0.079 0.000 1.010 170 G HN 0.640 nan 8.290 nan 0.000 0.509 171 E N -1.250 119.002 120.200 0.087 0.000 2.383 171 E HA 0.227 4.577 4.350 0.000 0.000 0.264 171 E C -0.111 176.502 176.600 0.021 0.000 1.050 171 E CA -0.245 56.182 56.400 0.045 0.000 0.896 171 E CB 0.518 30.224 29.700 0.011 0.000 0.982 171 E HN 0.222 nan 8.360 nan 0.000 0.424 172 I N 3.810 124.335 120.570 -0.075 0.000 2.428 172 I HA 0.077 4.247 4.170 0.000 0.000 0.296 172 I C 0.078 176.129 176.117 -0.109 0.000 0.985 172 I CA -0.505 60.691 61.300 -0.173 0.000 1.260 172 I CB 1.004 38.802 38.000 -0.337 0.000 1.389 172 I HN 0.673 nan 8.210 nan 0.000 0.484 173 N N 2.851 121.496 118.700 -0.092 0.000 2.725 173 N HA -0.157 4.583 4.740 0.000 0.000 0.251 173 N C -0.384 175.100 175.510 -0.043 0.000 1.031 173 N CA 0.462 53.474 53.050 -0.064 0.000 0.720 173 N CB -0.945 37.501 38.487 -0.070 0.000 0.930 173 N HN 0.529 nan 8.380 nan 0.000 0.543 174 S N 0.164 115.845 115.700 -0.031 0.000 2.552 174 S HA 0.275 4.745 4.470 0.000 0.000 0.289 174 S C 1.081 175.670 174.600 -0.018 0.000 1.304 174 S CA -0.001 58.187 58.200 -0.020 0.000 1.063 174 S CB 0.829 64.023 63.200 -0.010 0.000 0.848 174 S HN 0.511 nan 8.310 nan 0.000 0.499 175 A N 4.944 127.754 122.820 -0.016 0.000 2.567 175 A HA 0.375 4.696 4.320 0.000 0.000 0.240 175 A C -1.045 176.533 177.584 -0.011 0.000 1.053 175 A CA -0.906 51.123 52.037 -0.014 0.000 0.755 175 A CB -0.783 18.210 19.000 -0.012 0.000 0.978 175 A HN 0.646 nan 8.150 nan 0.000 0.507 176 P HA 0.000 nan 4.420 nan 0.000 0.216 176 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 176 P CB 0.000 31.696 31.700 -0.007 0.000 0.726