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 2ist_1_A DATA FIRST_RESID 2 DATA SEQUENCE AQRVQLTATV SENQLGQRLD QALAEMFPDY SRSRIKEWIL DQRVLVNGKV DATA SEQUENCE CDKPKEKVLG GEQVAINAEI EXXXRFEPQD IPLDIVYEDE DIIIINKPRD DATA SEQUENCE LVVHPGAGNP DGTVLNALLH YYPPIADVPR AGIVHRLDKD TTGLMVVAKT DATA SEQUENCE VPAQTRLVES LQRREITREY EAVAIGHMTA GGTVDEPISR HPTKRTHMAV DATA SEQUENCE HPMGKPAVTH YRIMEHFRVH TRLRLRLETG RTHQIRVHMA HITHPLVGDP DATA SEQUENCE VYGGRPRPPK GASEAFISTL RKFDRQALHA TMLRLYHPIS GIEMEWHAPI DATA SEQUENCE PQDMVELIEV MRADFEEHKD EVDW 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.592 177.584 0.013 0.000 1.274 2 A CA 0.000 52.046 52.037 0.016 0.000 0.836 2 A CB 0.000 19.011 19.000 0.018 0.000 0.831 3 Q N 0.943 120.760 119.800 0.029 0.000 2.279 3 Q HA 0.525 4.865 4.340 -0.000 0.000 0.256 3 Q C 0.117 176.119 176.000 0.003 0.000 0.937 3 Q CA -0.005 55.813 55.803 0.025 0.000 0.933 3 Q CB 0.763 29.532 28.738 0.051 0.000 1.189 3 Q HN 0.638 nan 8.270 nan 0.000 0.417 4 R N 2.494 122.978 120.500 -0.027 0.000 2.370 4 R HA 0.313 4.653 4.340 -0.000 0.000 0.309 4 R C -1.217 175.020 176.300 -0.104 0.000 1.059 4 R CA -0.105 55.949 56.100 -0.077 0.000 0.981 4 R CB 0.376 30.631 30.300 -0.075 0.000 0.972 4 R HN 0.457 nan 8.270 nan 0.000 0.437 5 V N 5.977 125.761 119.914 -0.215 0.000 2.347 5 V HA 0.244 4.363 4.120 -0.000 0.000 0.280 5 V C -0.354 175.510 176.094 -0.384 0.000 1.021 5 V CA -0.388 61.721 62.300 -0.318 0.000 0.847 5 V CB 1.390 32.854 31.823 -0.599 0.000 0.990 5 V HN 0.799 nan 8.190 nan 0.000 0.444 6 Q N 5.524 125.167 119.800 -0.261 0.000 2.309 6 Q HA 0.725 5.064 4.340 -0.000 0.000 0.270 6 Q C -1.429 174.447 176.000 -0.206 0.000 1.023 6 Q CA -0.334 55.325 55.803 -0.240 0.000 0.758 6 Q CB 2.460 31.107 28.738 -0.151 0.000 1.247 6 Q HN 0.644 nan 8.270 nan 0.000 0.455 7 L N 1.670 122.720 121.223 -0.289 0.000 2.422 7 L HA 0.721 5.061 4.340 -0.000 0.000 0.264 7 L C -0.479 176.307 176.870 -0.139 0.000 0.984 7 L CA -0.763 53.913 54.840 -0.274 0.000 0.819 7 L CB 2.498 44.110 42.059 -0.746 0.000 1.330 7 L HN 0.594 nan 8.230 nan 0.000 0.410 8 T N -0.392 114.227 114.554 0.108 0.000 2.909 8 T HA 0.965 5.315 4.350 -0.000 0.000 0.299 8 T C -0.669 174.244 174.700 0.355 0.000 1.073 8 T CA -0.671 61.546 62.100 0.195 0.000 0.999 8 T CB 2.537 71.460 68.868 0.092 0.000 1.098 8 T HN 0.960 nan 8.240 nan 0.000 0.477 9 A N 1.376 124.367 122.820 0.285 0.000 2.515 9 A HA 0.876 5.195 4.320 -0.000 0.000 0.292 9 A C -0.359 177.263 177.584 0.062 0.000 1.065 9 A CA -0.553 51.551 52.037 0.111 0.000 0.641 9 A CB 0.909 19.845 19.000 -0.107 0.000 1.306 9 A HN 1.712 nan 8.150 nan 0.000 0.441 10 T N -1.077 113.479 114.554 0.003 0.000 2.829 10 T HA 0.609 4.959 4.350 -0.000 0.000 0.280 10 T C -0.285 174.399 174.700 -0.027 0.000 0.999 10 T CA -0.539 61.563 62.100 0.003 0.000 0.983 10 T CB 1.045 69.916 68.868 0.006 0.000 0.968 10 T HN 1.263 nan 8.240 nan 0.000 0.446 11 V N 3.943 123.850 119.914 -0.012 0.000 2.540 11 V HA 0.185 4.305 4.120 -0.000 0.000 0.297 11 V C 1.241 177.322 176.094 -0.022 0.000 1.024 11 V CA -0.052 62.236 62.300 -0.021 0.000 1.105 11 V CB 0.714 32.537 31.823 0.001 0.000 0.938 11 V HN 1.123 nan 8.190 nan 0.000 0.482 12 S N 3.291 118.972 115.700 -0.032 0.000 2.562 12 S HA 0.051 4.521 4.470 -0.000 0.000 0.281 12 S C 1.297 175.888 174.600 -0.014 0.000 1.333 12 S CA 0.043 58.228 58.200 -0.024 0.000 1.052 12 S CB 0.719 63.901 63.200 -0.030 0.000 0.884 12 S HN 0.925 nan 8.310 nan 0.000 0.506 13 E N 3.074 123.268 120.200 -0.010 0.000 2.114 13 E HA -0.282 4.068 4.350 -0.000 0.000 0.199 13 E C 1.212 177.809 176.600 -0.005 0.000 1.008 13 E CA 2.030 58.426 56.400 -0.006 0.000 0.810 13 E CB -0.274 29.423 29.700 -0.005 0.000 0.739 13 E HN 0.919 nan 8.360 nan 0.000 0.456 14 N N -0.214 118.481 118.700 -0.007 0.000 2.461 14 N HA -0.098 4.642 4.740 -0.000 0.000 0.188 14 N C 0.944 176.451 175.510 -0.006 0.000 1.134 14 N CA 0.369 53.416 53.050 -0.006 0.000 0.878 14 N CB 0.030 38.513 38.487 -0.007 0.000 0.972 14 N HN 0.237 nan 8.380 nan 0.000 0.456 15 Q N 0.116 119.911 119.800 -0.007 0.000 2.444 15 Q HA 0.131 4.471 4.340 -0.000 0.000 0.206 15 Q C 0.088 176.088 176.000 -0.000 0.000 0.948 15 Q CA -0.300 55.500 55.803 -0.005 0.000 0.946 15 Q CB 0.259 28.992 28.738 -0.009 0.000 1.027 15 Q HN 0.492 nan 8.270 nan 0.000 0.513 16 L N 0.962 122.185 121.223 0.000 0.000 2.706 16 L HA -0.165 4.175 4.340 -0.000 0.000 0.282 16 L C 0.803 177.675 176.870 0.004 0.000 1.219 16 L CA 1.625 56.467 54.840 0.003 0.000 0.935 16 L CB -0.131 41.929 42.059 0.002 0.000 1.204 16 L HN 0.605 nan 8.230 nan 0.000 0.491 17 G N 2.962 111.765 108.800 0.006 0.000 2.195 17 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.246 17 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.246 17 G C 0.356 175.261 174.900 0.008 0.000 0.984 17 G CA 0.237 45.341 45.100 0.007 0.000 0.633 17 G HN 0.670 nan 8.290 nan 0.000 0.525 18 Q N 0.695 120.500 119.800 0.009 0.000 2.392 18 Q HA 0.400 4.740 4.340 -0.000 0.000 0.262 18 Q C 0.816 176.826 176.000 0.016 0.000 1.003 18 Q CA -0.176 55.633 55.803 0.011 0.000 0.888 18 Q CB 0.564 29.309 28.738 0.011 0.000 1.260 18 Q HN 0.483 nan 8.270 nan 0.000 0.435 19 R N 1.123 121.633 120.500 0.017 0.000 2.698 19 R HA -0.112 4.228 4.340 -0.000 0.000 0.266 19 R C 1.257 177.575 176.300 0.030 0.000 1.026 19 R CA -0.405 55.708 56.100 0.021 0.000 1.102 19 R CB 0.189 30.500 30.300 0.019 0.000 0.978 19 R HN 0.560 nan 8.270 nan 0.000 0.436 20 L N 2.999 124.243 121.223 0.034 0.000 2.013 20 L HA -0.281 4.059 4.340 -0.000 0.000 0.212 20 L C 1.653 178.560 176.870 0.062 0.000 1.073 20 L CA 2.381 57.250 54.840 0.049 0.000 0.753 20 L CB -0.573 41.515 42.059 0.048 0.000 0.890 20 L HN 0.825 nan 8.230 nan 0.000 0.432 21 D N -1.510 118.921 120.400 0.051 0.000 2.117 21 D HA -0.292 4.348 4.640 -0.000 0.000 0.197 21 D C 2.006 178.339 176.300 0.055 0.000 0.987 21 D CA 1.598 55.630 54.000 0.054 0.000 0.829 21 D CB -0.817 40.001 40.800 0.031 0.000 0.961 21 D HN 0.629 nan 8.370 nan 0.000 0.460 22 Q N 0.420 120.243 119.800 0.039 0.000 2.061 22 Q HA -0.182 4.157 4.340 -0.000 0.000 0.204 22 Q C 2.146 178.169 176.000 0.039 0.000 0.984 22 Q CA 1.971 57.794 55.803 0.033 0.000 0.846 22 Q CB -0.272 28.479 28.738 0.021 0.000 0.902 22 Q HN 0.370 nan 8.270 nan 0.000 0.421 23 A N 0.272 123.117 122.820 0.041 0.000 1.898 23 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 23 A C 1.928 179.543 177.584 0.052 0.000 1.181 23 A CA 1.062 53.119 52.037 0.033 0.000 0.620 23 A CB -0.471 18.548 19.000 0.030 0.000 0.819 23 A HN 0.389 nan 8.150 nan 0.000 0.442 24 L N -0.363 120.930 121.223 0.116 0.000 2.093 24 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 24 L C 2.945 179.969 176.870 0.256 0.000 1.085 24 L CA 1.717 56.702 54.840 0.242 0.000 0.755 24 L CB -0.924 41.316 42.059 0.302 0.000 0.904 24 L HN 0.388 nan 8.230 nan 0.000 0.435 25 A N -0.893 122.023 122.820 0.159 0.000 1.933 25 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 25 A C 2.368 180.008 177.584 0.094 0.000 1.175 25 A CA 1.876 53.994 52.037 0.136 0.000 0.628 25 A CB -0.515 18.530 19.000 0.076 0.000 0.814 25 A HN 0.507 nan 8.150 nan 0.000 0.444 26 E N -0.658 119.566 120.200 0.040 0.000 2.107 26 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 26 E C 2.001 178.559 176.600 -0.071 0.000 0.982 26 E CA 1.148 57.544 56.400 -0.007 0.000 0.809 26 E CB -0.169 29.520 29.700 -0.018 0.000 0.756 26 E HN 0.682 nan 8.360 nan 0.000 0.459 27 M N -0.453 119.046 119.600 -0.168 0.000 2.254 27 M HA -0.007 4.473 4.480 -0.000 0.000 0.265 27 M C -0.004 175.921 176.300 -0.625 0.000 1.066 27 M CA 0.895 55.909 55.300 -0.477 0.000 1.123 27 M CB 0.314 32.460 32.600 -0.756 0.000 1.388 27 M HN -0.003 nan 8.290 nan 0.000 0.425 28 F N 0.249 120.272 119.950 0.123 0.000 2.531 28 F HA 0.337 4.864 4.527 -0.000 0.000 0.333 28 F C -1.861 174.047 175.800 0.181 0.000 1.292 28 F CA -2.434 55.683 58.000 0.195 0.000 1.184 28 F CB -0.023 39.156 39.000 0.298 0.000 1.426 28 F HN -0.095 nan 8.300 nan 0.000 0.559 29 P HA -0.058 nan 4.420 nan 0.000 0.242 29 P C 0.653 177.991 177.300 0.063 0.000 1.197 29 P CA 0.844 64.012 63.100 0.113 0.000 0.765 29 P CB 0.371 32.101 31.700 0.050 0.000 0.936 30 D N -1.276 119.151 120.400 0.045 0.000 2.371 30 D HA -0.024 4.616 4.640 -0.000 0.000 0.221 30 D C -0.108 175.921 176.300 -0.452 0.000 0.986 30 D CA 0.796 54.663 54.000 -0.221 0.000 0.899 30 D CB -0.271 40.325 40.800 -0.341 0.000 0.902 30 D HN 0.279 nan 8.370 nan 0.000 0.530 31 Y N -0.312 120.047 120.300 0.099 0.000 2.406 31 Y HA 0.222 4.772 4.550 -0.000 0.000 0.340 31 Y C 0.548 176.418 175.900 -0.049 0.000 0.975 31 Y CA -1.311 56.804 58.100 0.025 0.000 1.056 31 Y CB 1.418 39.921 38.460 0.071 0.000 1.210 31 Y HN -0.275 nan 8.280 nan 0.000 0.448 32 S N 2.846 118.562 115.700 0.026 0.000 2.576 32 S HA 0.086 4.556 4.470 -0.000 0.000 0.272 32 S C 1.250 175.810 174.600 -0.068 0.000 1.352 32 S CA -0.505 57.676 58.200 -0.032 0.000 1.021 32 S CB 0.849 64.014 63.200 -0.058 0.000 0.887 32 S HN 0.880 nan 8.310 nan 0.000 0.542 33 R N 1.592 122.064 120.500 -0.046 0.000 2.083 33 R HA -0.117 4.223 4.340 -0.000 0.000 0.237 33 R C 2.326 178.571 176.300 -0.093 0.000 1.137 33 R CA 1.757 57.830 56.100 -0.044 0.000 0.951 33 R CB -1.516 28.772 30.300 -0.021 0.000 0.851 33 R HN 0.807 nan 8.270 nan 0.000 0.434 34 S N 1.283 116.920 115.700 -0.106 0.000 2.368 34 S HA -0.173 4.297 4.470 -0.000 0.000 0.224 34 S C 2.127 176.591 174.600 -0.227 0.000 1.029 34 S CA 0.942 59.067 58.200 -0.125 0.000 0.988 34 S CB -0.366 62.778 63.200 -0.094 0.000 0.838 34 S HN 0.308 nan 8.310 nan 0.000 0.462 35 R N 1.741 122.046 120.500 -0.324 0.000 2.112 35 R HA -0.071 4.269 4.340 -0.000 0.000 0.242 35 R C 2.090 177.797 176.300 -0.988 0.000 1.137 35 R CA 2.094 57.802 56.100 -0.652 0.000 0.944 35 R CB -1.151 28.748 30.300 -0.667 0.000 0.857 35 R HN 0.548 nan 8.270 nan 0.000 0.435 36 I N 0.508 120.668 120.570 -0.684 0.000 2.208 36 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 36 I C 2.571 178.622 176.117 -0.109 0.000 1.097 36 I CA 1.689 62.790 61.300 -0.333 0.000 1.363 36 I CB -0.321 37.650 38.000 -0.049 0.000 1.051 36 I HN 0.289 nan 8.210 nan 0.000 0.413 37 K N 0.881 121.209 120.400 -0.120 0.000 2.032 37 K HA -0.229 4.091 4.320 -0.000 0.000 0.209 37 K C 1.979 178.559 176.600 -0.033 0.000 1.048 37 K CA 1.721 57.979 56.287 -0.048 0.000 0.927 37 K CB -0.031 32.438 32.500 -0.052 0.000 0.712 37 K HN 0.360 nan 8.250 nan 0.000 0.441 38 E N -0.645 119.495 120.200 -0.099 0.000 2.118 38 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 38 E C 1.833 178.495 176.600 0.103 0.000 0.992 38 E CA 1.087 57.463 56.400 -0.040 0.000 0.804 38 E CB -0.111 29.525 29.700 -0.107 0.000 0.741 38 E HN 0.446 nan 8.360 nan 0.000 0.458 39 W N 0.754 122.029 121.300 -0.043 0.000 2.388 39 W HA -0.027 4.633 4.660 0.000 0.000 0.294 39 W C 2.034 178.523 176.519 -0.049 0.000 1.212 39 W CA 0.379 57.686 57.345 -0.064 0.000 1.271 39 W CB -0.796 28.601 29.460 -0.105 0.000 1.126 39 W HN 0.078 nan 8.180 nan 0.000 0.535 40 I N -0.188 120.498 120.570 0.194 0.000 2.163 40 I HA -0.313 3.857 4.170 -0.000 0.000 0.240 40 I C 2.361 178.521 176.117 0.072 0.000 1.081 40 I CA 1.236 62.601 61.300 0.108 0.000 1.353 40 I CB -0.864 37.185 38.000 0.081 0.000 1.054 40 I HN -0.191 nan 8.210 nan 0.000 0.407 41 L N 0.170 121.430 121.223 0.061 0.000 2.131 41 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 41 L C 1.490 178.385 176.870 0.042 0.000 1.092 41 L CA 1.126 55.991 54.840 0.041 0.000 0.759 41 L CB -0.491 41.584 42.059 0.028 0.000 0.903 41 L HN 0.237 nan 8.230 nan 0.000 0.435 42 D N -0.095 120.342 120.400 0.062 0.000 2.352 42 D HA -0.046 4.594 4.640 -0.000 0.000 0.236 42 D C 0.329 176.648 176.300 0.031 0.000 1.148 42 D CA 0.050 54.081 54.000 0.051 0.000 0.844 42 D CB 0.126 40.969 40.800 0.073 0.000 0.933 42 D HN 0.113 nan 8.370 nan 0.000 0.507 43 Q N -0.775 119.042 119.800 0.027 0.000 2.494 43 Q HA -0.254 4.086 4.340 -0.000 0.000 0.272 43 Q C 0.480 176.472 176.000 -0.013 0.000 1.145 43 Q CA 0.570 56.378 55.803 0.007 0.000 0.943 43 Q CB -2.156 26.581 28.738 -0.001 0.000 1.338 43 Q HN 0.526 nan 8.270 nan 0.000 0.492 44 R N -0.276 120.217 120.500 -0.011 0.000 2.393 44 R HA 0.265 4.605 4.340 -0.000 0.000 0.244 44 R C 0.188 176.428 176.300 -0.101 0.000 0.920 44 R CA 0.121 56.172 56.100 -0.080 0.000 1.076 44 R CB 1.015 31.232 30.300 -0.138 0.000 1.119 44 R HN -0.016 nan 8.270 nan 0.000 0.524 45 V N 2.258 122.151 119.914 -0.035 0.000 2.448 45 V HA 0.348 4.468 4.120 -0.000 0.000 0.295 45 V C -0.148 175.938 176.094 -0.014 0.000 1.025 45 V CA -0.762 61.523 62.300 -0.026 0.000 0.859 45 V CB 2.109 33.950 31.823 0.031 0.000 0.988 45 V HN 0.113 nan 8.190 nan 0.000 0.431 46 L N 4.862 126.072 121.223 -0.023 0.000 2.309 46 L HA 0.677 5.016 4.340 -0.000 0.000 0.282 46 L C -0.678 176.199 176.870 0.012 0.000 1.036 46 L CA -0.767 54.068 54.840 -0.008 0.000 0.806 46 L CB 1.916 43.964 42.059 -0.019 0.000 1.220 46 L HN 0.359 nan 8.230 nan 0.000 0.429 47 V N 3.039 122.963 119.914 0.017 0.000 2.409 47 V HA 0.269 4.389 4.120 -0.000 0.000 0.290 47 V C -0.130 175.974 176.094 0.017 0.000 1.017 47 V CA -0.724 61.592 62.300 0.025 0.000 0.841 47 V CB 1.227 33.068 31.823 0.030 0.000 1.003 47 V HN 0.884 nan 8.190 nan 0.000 0.426 48 N N 4.097 122.808 118.700 0.018 0.000 2.727 48 N HA -0.212 4.528 4.740 -0.000 0.000 0.249 48 N C 1.195 176.709 175.510 0.007 0.000 1.048 48 N CA 1.441 54.498 53.050 0.012 0.000 0.714 48 N CB -1.002 37.492 38.487 0.012 0.000 0.959 48 N HN 1.546 nan 8.380 nan 0.000 0.544 49 G N -1.320 107.482 108.800 0.004 0.000 2.162 49 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.260 49 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.260 49 G C -0.075 174.823 174.900 -0.003 0.000 0.976 49 G CA 0.939 46.038 45.100 -0.002 0.000 0.655 49 G HN 0.541 nan 8.290 nan 0.000 0.533 50 K N -0.049 120.351 120.400 -0.000 0.000 2.345 50 K HA 0.584 4.904 4.320 -0.000 0.000 0.255 50 K C -0.139 176.461 176.600 0.000 0.000 0.934 50 K CA -0.910 55.377 56.287 -0.000 0.000 0.801 50 K CB 3.140 35.641 32.500 0.003 0.000 1.137 50 K HN 0.183 nan 8.250 nan 0.000 0.424 51 V N 3.288 123.200 119.914 -0.003 0.000 2.529 51 V HA 0.015 4.135 4.120 -0.000 0.000 0.292 51 V C -0.659 175.439 176.094 0.006 0.000 1.028 51 V CA 0.082 62.381 62.300 -0.002 0.000 1.074 51 V CB 0.265 32.085 31.823 -0.006 0.000 0.958 51 V HN 0.907 nan 8.190 nan 0.000 0.481 52 C N 7.429 126.736 119.300 0.012 0.000 2.322 52 C HA 0.675 5.135 4.460 -0.000 0.000 0.324 52 C C 0.347 175.352 174.990 0.024 0.000 1.249 52 C CA -0.262 58.767 59.018 0.018 0.000 1.453 52 C CB 0.582 28.335 27.740 0.023 0.000 2.145 52 C HN 0.995 nan 8.230 nan 0.000 0.466 53 D N 2.739 123.152 120.400 0.022 0.000 2.462 53 D HA 0.166 4.806 4.640 -0.000 0.000 0.221 53 D C -0.202 176.112 176.300 0.025 0.000 1.173 53 D CA -0.042 53.974 54.000 0.026 0.000 0.831 53 D CB -0.108 40.705 40.800 0.021 0.000 1.001 53 D HN 0.416 nan 8.370 nan 0.000 0.499 54 K N 1.505 121.919 120.400 0.024 0.000 2.299 54 K HA 0.325 4.645 4.320 -0.000 0.000 0.268 54 K C -1.876 174.739 176.600 0.025 0.000 1.075 54 K CA -1.965 54.334 56.287 0.021 0.000 0.936 54 K CB 2.023 34.533 32.500 0.017 0.000 1.228 54 K HN -0.176 nan 8.250 nan 0.000 0.454 55 P HA -0.216 nan 4.420 nan 0.000 0.219 55 P C 0.693 178.007 177.300 0.023 0.000 1.146 55 P CA 1.078 64.194 63.100 0.027 0.000 0.808 55 P CB 0.341 32.052 31.700 0.019 0.000 0.779 56 K N 0.078 120.488 120.400 0.018 0.000 2.418 56 K HA -0.035 4.285 4.320 -0.000 0.000 0.195 56 K C 0.727 177.337 176.600 0.016 0.000 1.035 56 K CA 0.040 56.336 56.287 0.015 0.000 1.003 56 K CB -0.041 32.465 32.500 0.011 0.000 0.793 56 K HN 0.097 nan 8.250 nan 0.000 0.494 57 E N 1.702 121.913 120.200 0.019 0.000 2.384 57 E HA -0.022 4.328 4.350 -0.000 0.000 0.266 57 E C -1.053 175.558 176.600 0.019 0.000 1.012 57 E CA 0.105 56.516 56.400 0.018 0.000 0.901 57 E CB 0.622 30.333 29.700 0.019 0.000 0.967 57 E HN 0.013 nan 8.360 nan 0.000 0.435 58 K N 3.064 123.474 120.400 0.016 0.000 2.276 58 K HA 0.150 4.470 4.320 -0.000 0.000 0.283 58 K C -0.297 176.313 176.600 0.016 0.000 1.044 58 K CA -0.640 55.656 56.287 0.015 0.000 0.944 58 K CB 1.130 33.637 32.500 0.011 0.000 1.012 58 K HN 0.403 nan 8.250 nan 0.000 0.472 59 V N 1.291 121.216 119.914 0.018 0.000 3.083 59 V HA 0.187 4.307 4.120 -0.000 0.000 0.306 59 V C 0.575 176.676 176.094 0.012 0.000 1.077 59 V CA -0.298 62.013 62.300 0.018 0.000 1.073 59 V CB 0.644 32.480 31.823 0.020 0.000 1.081 59 V HN 0.761 nan 8.190 nan 0.000 0.474 60 L N 1.897 123.127 121.223 0.011 0.000 2.701 60 L HA 0.605 4.945 4.340 -0.000 0.000 0.238 60 L C 1.117 177.990 176.870 0.006 0.000 1.106 60 L CA 0.746 55.591 54.840 0.008 0.000 0.898 60 L CB 0.081 42.145 42.059 0.008 0.000 1.188 60 L HN 1.321 nan 8.230 nan 0.000 0.508 61 G N -0.509 108.295 108.800 0.006 0.000 3.172 61 G HA2 0.195 4.155 3.960 -0.000 0.000 0.686 61 G HA3 0.195 4.155 3.960 -0.000 0.000 0.686 61 G C 0.572 175.474 174.900 0.003 0.000 1.009 61 G CA -0.335 44.766 45.100 0.002 0.000 0.787 61 G HN 0.550 nan 8.290 nan 0.000 0.559 62 G N 0.804 109.605 108.800 0.002 0.000 2.194 62 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.236 62 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.236 62 G C 0.271 175.177 174.900 0.009 0.000 0.987 62 G CA 0.933 46.035 45.100 0.004 0.000 0.635 62 G HN 1.444 nan 8.290 nan 0.000 0.520 63 E N 1.440 121.648 120.200 0.013 0.000 2.417 63 E HA 0.417 4.767 4.350 -0.000 0.000 0.261 63 E C 0.618 177.234 176.600 0.027 0.000 1.000 63 E CA 0.350 56.762 56.400 0.020 0.000 0.919 63 E CB 0.408 30.123 29.700 0.025 0.000 0.955 63 E HN 0.533 nan 8.360 nan 0.000 0.455 64 Q N 1.750 121.567 119.800 0.028 0.000 2.295 64 Q HA 0.295 4.635 4.340 -0.000 0.000 0.259 64 Q C -0.836 175.195 176.000 0.051 0.000 0.976 64 Q CA -0.369 55.456 55.803 0.037 0.000 0.923 64 Q CB 1.175 29.930 28.738 0.028 0.000 1.185 64 Q HN 0.271 nan 8.270 nan 0.000 0.410 65 V N 1.726 121.690 119.914 0.084 0.000 2.513 65 V HA 0.771 4.891 4.120 -0.000 0.000 0.299 65 V C -0.491 175.662 176.094 0.099 0.000 1.035 65 V CA -0.689 61.676 62.300 0.108 0.000 0.889 65 V CB 1.653 33.589 31.823 0.188 0.000 0.988 65 V HN 0.815 nan 8.190 nan 0.000 0.440 66 A N 5.944 128.784 122.820 0.033 0.000 2.374 66 A HA 0.898 5.218 4.320 -0.000 0.000 0.305 66 A C -1.037 176.482 177.584 -0.108 0.000 1.053 66 A CA -0.470 51.548 52.037 -0.030 0.000 0.726 66 A CB 1.082 20.062 19.000 -0.033 0.000 1.229 66 A HN 0.732 nan 8.150 nan 0.000 0.431 67 I N 1.729 122.166 120.570 -0.223 0.000 2.433 67 I HA 0.373 4.543 4.170 -0.000 0.000 0.292 67 I C -0.261 175.622 176.117 -0.391 0.000 1.001 67 I CA -0.537 60.555 61.300 -0.348 0.000 1.119 67 I CB 2.233 39.908 38.000 -0.542 0.000 1.289 67 I HN 0.800 nan 8.210 nan 0.000 0.438 68 N N 4.969 123.446 118.700 -0.373 0.000 2.576 68 N HA 0.717 5.457 4.740 -0.000 0.000 0.269 68 N C -1.141 174.117 175.510 -0.421 0.000 1.058 68 N CA -0.167 52.678 53.050 -0.342 0.000 0.860 68 N CB 1.193 39.554 38.487 -0.210 0.000 1.249 68 N HN 0.821 nan 8.380 nan 0.000 0.525 69 A N 1.823 124.296 122.820 -0.579 0.000 2.525 69 A HA 0.748 5.068 4.320 -0.000 0.000 0.291 69 A C -1.436 175.908 177.584 -0.400 0.000 1.268 69 A CA -0.512 51.149 52.037 -0.627 0.000 0.712 69 A CB 1.471 19.613 19.000 -1.430 0.000 1.320 69 A HN 0.599 nan 8.150 nan 0.000 0.456 70 E N -0.690 119.384 120.200 -0.209 0.000 2.456 70 E HA 0.562 4.912 4.350 -0.000 0.000 0.276 70 E C -1.136 175.540 176.600 0.126 0.000 0.981 70 E CA -0.490 55.880 56.400 -0.050 0.000 0.814 70 E CB 0.853 30.530 29.700 -0.038 0.000 1.382 70 E HN 0.408 nan 8.360 nan 0.000 0.459 71 I N -0.315 120.329 120.570 0.123 0.000 5.655 71 I HA 0.391 4.560 4.170 -0.000 0.000 0.234 71 I C 0.781 176.953 176.117 0.091 0.000 0.731 71 I CA 0.060 61.456 61.300 0.161 0.000 2.450 71 I CB -0.891 37.219 38.000 0.184 0.000 1.418 71 I HN 0.806 nan 8.210 nan 0.000 0.503 77 F N 1.880 121.813 119.950 -0.029 0.000 2.459 77 F HA 0.199 4.726 4.527 -0.000 0.000 0.346 77 F C 1.108 176.893 175.800 -0.025 0.000 1.128 77 F CA -0.048 57.928 58.000 -0.041 0.000 1.268 77 F CB 0.503 39.459 39.000 -0.075 0.000 1.161 77 F HN 0.051 nan 8.300 nan 0.000 0.583 78 E N 3.611 123.919 120.200 0.180 0.000 2.231 78 E HA 0.249 4.599 4.350 -0.000 0.000 0.277 78 E C -2.358 174.298 176.600 0.094 0.000 0.999 78 E CA -2.237 54.223 56.400 0.100 0.000 0.827 78 E CB 0.997 30.739 29.700 0.070 0.000 1.101 78 E HN 0.171 nan 8.360 nan 0.000 0.393 79 P HA 0.037 nan 4.420 nan 0.000 0.268 79 P C -0.834 176.536 177.300 0.116 0.000 1.204 79 P CA 0.182 63.360 63.100 0.130 0.000 0.768 79 P CB 0.654 32.444 31.700 0.150 0.000 0.842 80 Q N 0.913 120.757 119.800 0.073 0.000 2.347 80 Q HA 0.211 4.551 4.340 -0.000 0.000 0.271 80 Q C -0.584 175.264 176.000 -0.253 0.000 1.064 80 Q CA -0.760 55.011 55.803 -0.052 0.000 0.800 80 Q CB 1.800 30.511 28.738 -0.045 0.000 1.304 80 Q HN 0.348 nan 8.270 nan 0.000 0.438 81 D N 3.010 123.132 120.400 -0.463 0.000 2.540 81 D HA 0.110 4.750 4.640 -0.000 0.000 0.237 81 D C -1.022 175.112 176.300 -0.278 0.000 1.181 81 D CA 0.490 54.098 54.000 -0.654 0.000 1.119 81 D CB -0.296 40.263 40.800 -0.402 0.000 1.119 81 D HN 0.373 nan 8.370 nan 0.000 0.498 82 I N 4.450 124.905 120.570 -0.192 0.000 2.410 82 I HA 0.241 4.411 4.170 -0.000 0.000 0.286 82 I C -1.958 174.120 176.117 -0.065 0.000 1.009 82 I CA -2.049 59.192 61.300 -0.097 0.000 1.111 82 I CB 2.076 40.035 38.000 -0.070 0.000 1.262 82 I HN 0.062 nan 8.210 nan 0.000 0.443 83 P HA 0.252 nan 4.420 nan 0.000 0.269 83 P C -0.981 176.278 177.300 -0.067 0.000 1.209 83 P CA -0.051 63.020 63.100 -0.049 0.000 0.776 83 P CB 0.894 32.569 31.700 -0.042 0.000 0.876 84 L N 1.857 123.017 121.223 -0.104 0.000 2.362 84 L HA 0.353 4.693 4.340 -0.000 0.000 0.271 84 L C 0.190 176.975 176.870 -0.141 0.000 1.002 84 L CA -0.814 53.948 54.840 -0.131 0.000 0.818 84 L CB 1.982 43.929 42.059 -0.187 0.000 1.298 84 L HN 0.271 nan 8.230 nan 0.000 0.420 85 D N 3.835 124.171 120.400 -0.106 0.000 2.441 85 D HA 0.291 4.931 4.640 -0.000 0.000 0.221 85 D C -0.351 175.884 176.300 -0.108 0.000 1.156 85 D CA -0.140 53.808 54.000 -0.087 0.000 0.896 85 D CB 0.438 41.210 40.800 -0.046 0.000 1.028 85 D HN 0.236 nan 8.370 nan 0.000 0.509 86 I N 4.450 124.936 120.570 -0.141 0.000 2.337 86 I HA 0.018 4.188 4.170 -0.000 0.000 0.291 86 I C 1.549 177.616 176.117 -0.082 0.000 1.046 86 I CA -0.608 60.602 61.300 -0.149 0.000 1.324 86 I CB 1.672 39.539 38.000 -0.221 0.000 1.409 86 I HN 0.210 nan 8.210 nan 0.000 0.494 87 V N 6.925 126.798 119.914 -0.068 0.000 2.407 87 V HA -0.130 3.990 4.120 -0.000 0.000 0.245 87 V C 0.044 176.179 176.094 0.069 0.000 1.041 87 V CA 1.162 63.461 62.300 -0.001 0.000 1.040 87 V CB -0.442 31.363 31.823 -0.029 0.000 0.671 87 V HN 0.716 nan 8.190 nan 0.000 0.455 88 Y N -0.499 119.694 120.300 -0.179 0.000 2.521 88 Y HA 0.617 5.167 4.550 -0.000 0.000 0.332 88 Y C -0.941 174.871 175.900 -0.147 0.000 1.121 88 Y CA -1.110 56.915 58.100 -0.125 0.000 1.037 88 Y CB 1.646 39.984 38.460 -0.203 0.000 1.330 88 Y HN 0.137 nan 8.280 nan 0.000 0.452 89 E N 4.169 123.930 120.200 -0.731 0.000 2.321 89 E HA 0.378 4.728 4.350 -0.000 0.000 0.278 89 E C -1.884 174.345 176.600 -0.618 0.000 0.902 89 E CA -0.629 55.480 56.400 -0.485 0.000 0.758 89 E CB 1.738 31.304 29.700 -0.223 0.000 1.213 89 E HN 0.761 nan 8.360 nan 0.000 0.426 90 D N 1.643 121.864 120.400 -0.299 0.000 2.898 90 D HA 0.090 4.730 4.640 -0.000 0.000 0.266 90 D C 0.724 176.998 176.300 -0.044 0.000 1.173 90 D CA -0.500 53.422 54.000 -0.129 0.000 1.078 90 D CB 0.043 40.886 40.800 0.072 0.000 1.326 90 D HN 0.448 nan 8.370 nan 0.000 0.622 91 E N -0.980 119.234 120.200 0.023 0.000 2.204 91 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 91 E C 0.336 176.957 176.600 0.036 0.000 0.989 91 E CA 1.279 57.687 56.400 0.013 0.000 0.824 91 E CB 0.140 29.867 29.700 0.045 0.000 0.756 91 E HN 0.346 nan 8.360 nan 0.000 0.477 92 D N -0.461 120.003 120.400 0.107 0.000 2.455 92 D HA 0.136 4.775 4.640 -0.000 0.000 0.228 92 D C 0.883 177.213 176.300 0.049 0.000 1.070 92 D CA 0.286 54.349 54.000 0.106 0.000 0.881 92 D CB 0.944 41.862 40.800 0.197 0.000 1.087 92 D HN 0.251 nan 8.370 nan 0.000 0.498 93 I N -2.021 118.584 120.570 0.058 0.000 2.969 93 I HA 0.522 4.692 4.170 -0.000 0.000 0.307 93 I C -1.395 174.720 176.117 -0.004 0.000 1.149 93 I CA -1.146 60.162 61.300 0.013 0.000 1.008 93 I CB 2.758 40.744 38.000 -0.023 0.000 1.232 93 I HN -0.357 nan 8.210 nan 0.000 0.435 94 I N 4.225 124.767 120.570 -0.046 0.000 2.545 94 I HA 0.475 4.644 4.170 -0.000 0.000 0.292 94 I C -0.931 175.093 176.117 -0.154 0.000 1.040 94 I CA -0.811 60.440 61.300 -0.082 0.000 1.068 94 I CB 2.280 40.249 38.000 -0.052 0.000 1.251 94 I HN 0.361 nan 8.210 nan 0.000 0.424 95 I N 6.724 127.160 120.570 -0.225 0.000 2.362 95 I HA 0.465 4.634 4.170 -0.000 0.000 0.289 95 I C -0.101 175.890 176.117 -0.210 0.000 0.994 95 I CA -0.510 60.592 61.300 -0.330 0.000 1.158 95 I CB 1.523 39.098 38.000 -0.708 0.000 1.315 95 I HN 0.486 nan 8.210 nan 0.000 0.451 96 I N 3.147 123.622 120.570 -0.159 0.000 2.693 96 I HA 0.596 4.766 4.170 -0.000 0.000 0.303 96 I C -0.236 175.827 176.117 -0.089 0.000 1.025 96 I CA -0.685 60.543 61.300 -0.120 0.000 1.086 96 I CB 2.126 40.059 38.000 -0.112 0.000 1.268 96 I HN 0.358 nan 8.210 nan 0.000 0.440 97 N N 4.552 123.216 118.700 -0.060 0.000 2.527 97 N HA 0.214 4.954 4.740 -0.000 0.000 0.236 97 N C -1.017 174.482 175.510 -0.018 0.000 0.999 97 N CA -0.348 52.688 53.050 -0.022 0.000 0.935 97 N CB 0.817 39.314 38.487 0.017 0.000 1.132 97 N HN 0.702 nan 8.380 nan 0.000 0.511 98 K N 4.462 124.849 120.400 -0.023 0.000 2.339 98 K HA 0.282 4.602 4.320 -0.000 0.000 0.286 98 K C -2.206 174.401 176.600 0.012 0.000 1.050 98 K CA -1.360 54.916 56.287 -0.018 0.000 0.956 98 K CB 0.770 33.254 32.500 -0.028 0.000 0.990 98 K HN 0.401 nan 8.250 nan 0.000 0.475 99 P HA 0.091 nan 4.420 nan 0.000 0.279 99 P C -0.980 176.324 177.300 0.005 0.000 1.282 99 P CA -0.430 62.675 63.100 0.008 0.000 0.788 99 P CB 0.572 32.265 31.700 -0.011 0.000 1.139 100 R N -0.366 120.133 120.500 -0.001 0.000 2.726 100 R HA 0.163 4.503 4.340 -0.000 0.000 0.272 100 R C -0.107 176.178 176.300 -0.025 0.000 1.097 100 R CA -0.125 55.967 56.100 -0.013 0.000 1.198 100 R CB -0.669 29.610 30.300 -0.036 0.000 1.114 100 R HN 0.406 nan 8.270 nan 0.000 0.550 101 D N -1.034 119.349 120.400 -0.028 0.000 2.772 101 D HA -0.163 4.477 4.640 -0.000 0.000 0.233 101 D C -1.670 174.614 176.300 -0.027 0.000 1.143 101 D CA 1.121 55.103 54.000 -0.030 0.000 0.700 101 D CB -0.521 40.257 40.800 -0.037 0.000 1.076 101 D HN 0.363 nan 8.370 nan 0.000 0.430 102 L N 0.223 121.434 121.223 -0.021 0.000 2.491 102 L HA 0.496 4.836 4.340 -0.000 0.000 0.267 102 L C -0.795 176.063 176.870 -0.021 0.000 0.971 102 L CA -0.859 53.965 54.840 -0.026 0.000 0.857 102 L CB 1.892 43.933 42.059 -0.030 0.000 1.226 102 L HN -0.108 nan 8.230 nan 0.000 0.408 103 V N 5.813 125.713 119.914 -0.025 0.000 2.686 103 V HA 0.125 4.245 4.120 -0.000 0.000 0.295 103 V C 1.268 177.342 176.094 -0.033 0.000 1.055 103 V CA -0.109 62.179 62.300 -0.019 0.000 1.050 103 V CB 1.385 33.195 31.823 -0.023 0.000 0.984 103 V HN 0.702 nan 8.190 nan 0.000 0.482 104 V N 2.714 122.617 119.914 -0.018 0.000 2.323 104 V HA -0.048 4.072 4.120 -0.000 0.000 0.244 104 V C 0.814 176.898 176.094 -0.017 0.000 1.041 104 V CA 1.536 63.821 62.300 -0.025 0.000 1.025 104 V CB -0.373 31.431 31.823 -0.031 0.000 0.656 104 V HN 0.922 nan 8.190 nan 0.000 0.451 105 H N -0.401 118.595 119.070 -0.123 0.000 2.717 105 H HA 0.358 4.914 4.556 -0.000 0.000 0.366 105 H C -2.871 172.331 175.328 -0.209 0.000 1.132 105 H CA -2.216 53.721 56.048 -0.184 0.000 1.180 105 H CB 2.423 32.102 29.762 -0.137 0.000 1.678 105 H HN 0.075 nan 8.280 nan 0.000 0.537 106 P HA 0.219 nan 4.420 nan 0.000 0.265 106 P C -0.237 177.054 177.300 -0.014 0.000 1.187 106 P CA 0.420 63.302 63.100 -0.363 0.000 0.766 106 P CB 0.754 31.988 31.700 -0.777 0.000 0.820 107 G N 0.481 109.294 108.800 0.021 0.000 2.619 107 G HA2 0.547 4.507 3.960 -0.000 0.000 0.305 107 G HA3 0.547 4.507 3.960 -0.000 0.000 0.305 107 G C -1.373 173.554 174.900 0.046 0.000 1.330 107 G CA -0.348 44.794 45.100 0.071 0.000 0.789 107 G HN 0.486 nan 8.290 nan 0.000 0.487 108 A N -0.929 121.917 122.820 0.043 0.000 2.566 108 A HA 0.507 4.827 4.320 -0.000 0.000 0.245 108 A C 1.668 179.265 177.584 0.022 0.000 1.056 108 A CA 1.793 53.848 52.037 0.031 0.000 0.757 108 A CB -0.598 18.417 19.000 0.025 0.000 0.979 108 A HN 2.795 nan 8.150 nan 0.000 0.508 109 G N 2.187 110.998 108.800 0.018 0.000 2.241 109 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.244 109 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.244 109 G C 0.027 174.930 174.900 0.006 0.000 0.998 109 G CA 0.505 45.612 45.100 0.011 0.000 0.621 109 G HN 1.075 nan 8.290 nan 0.000 0.519 110 N N 1.036 119.738 118.700 0.004 0.000 2.752 110 N HA 0.430 5.170 4.740 -0.000 0.000 0.260 110 N C -1.719 173.778 175.510 -0.021 0.000 1.562 110 N CA -0.983 52.060 53.050 -0.012 0.000 0.788 110 N CB 2.123 40.598 38.487 -0.020 0.000 1.192 110 N HN 0.127 nan 8.380 nan 0.000 0.503 111 P HA -0.125 nan 4.420 nan 0.000 0.218 111 P C -0.311 176.984 177.300 -0.008 0.000 1.149 111 P CA 1.645 64.758 63.100 0.022 0.000 0.817 111 P CB 0.268 31.991 31.700 0.038 0.000 0.785 112 D N -4.046 116.334 120.400 -0.033 0.000 2.921 112 D HA 0.363 5.003 4.640 -0.000 0.000 0.329 112 D C 0.494 176.757 176.300 -0.061 0.000 1.293 112 D CA -0.241 53.729 54.000 -0.051 0.000 0.964 112 D CB -0.236 40.561 40.800 -0.005 0.000 1.435 112 D HN 0.051 nan 8.370 nan 0.000 0.548 113 G N -0.675 108.091 108.800 -0.057 0.000 2.147 113 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.244 113 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.244 113 G C 0.334 175.194 174.900 -0.066 0.000 1.005 113 G CA 0.962 46.029 45.100 -0.054 0.000 0.713 113 G HN 1.172 nan 8.290 nan 0.000 0.515 114 T N -3.982 110.516 114.554 -0.092 0.000 2.937 114 T HA 0.658 5.008 4.350 -0.000 0.000 0.283 114 T C 1.460 176.107 174.700 -0.088 0.000 1.012 114 T CA 0.115 62.154 62.100 -0.103 0.000 0.997 114 T CB 1.931 70.698 68.868 -0.168 0.000 1.136 114 T HN 0.513 nan 8.240 nan 0.000 0.551 115 V N 1.134 121.002 119.914 -0.077 0.000 2.392 115 V HA -0.104 4.015 4.120 -0.000 0.000 0.249 115 V C 2.537 178.599 176.094 -0.054 0.000 1.059 115 V CA 1.953 64.218 62.300 -0.058 0.000 1.051 115 V CB -1.163 30.626 31.823 -0.056 0.000 0.658 115 V HN 0.817 nan 8.190 nan 0.000 0.455 116 L N 0.471 121.632 121.223 -0.103 0.000 2.017 116 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 116 L C 2.275 179.108 176.870 -0.062 0.000 1.073 116 L CA 2.332 57.106 54.840 -0.110 0.000 0.745 116 L CB -0.518 41.378 42.059 -0.272 0.000 0.894 116 L HN 0.404 nan 8.230 nan 0.000 0.432 117 N N 0.300 118.947 118.700 -0.088 0.000 2.094 117 N HA -0.220 4.520 4.740 -0.000 0.000 0.191 117 N C 1.896 177.430 175.510 0.040 0.000 1.023 117 N CA 1.598 54.639 53.050 -0.016 0.000 0.857 117 N CB -0.442 38.023 38.487 -0.037 0.000 1.013 117 N HN 0.525 nan 8.380 nan 0.000 0.426 118 A N 1.005 123.837 122.820 0.020 0.000 1.883 118 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 118 A C 2.167 179.841 177.584 0.149 0.000 1.186 118 A CA 1.160 53.234 52.037 0.061 0.000 0.624 118 A CB -0.848 18.158 19.000 0.009 0.000 0.822 118 A HN 0.208 nan 8.150 nan 0.000 0.444 119 L N -0.674 120.620 121.223 0.119 0.000 2.017 119 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 119 L C 2.543 179.525 176.870 0.187 0.000 1.073 119 L CA 1.112 56.062 54.840 0.183 0.000 0.745 119 L CB -0.615 41.522 42.059 0.130 0.000 0.894 119 L HN 0.362 nan 8.230 nan 0.000 0.432 120 L N -0.963 120.335 121.223 0.125 0.000 2.129 120 L HA -0.294 4.046 4.340 -0.000 0.000 0.212 120 L C 2.740 179.672 176.870 0.103 0.000 1.087 120 L CA 1.269 56.164 54.840 0.092 0.000 0.757 120 L CB -0.805 41.304 42.059 0.083 0.000 0.896 120 L HN 0.436 nan 8.230 nan 0.000 0.434 121 H N -0.995 118.118 119.070 0.071 0.000 2.317 121 H HA -0.206 4.350 4.556 -0.000 0.000 0.304 121 H C 2.250 177.644 175.328 0.110 0.000 1.067 121 H CA 1.829 57.920 56.048 0.072 0.000 1.352 121 H CB -0.051 29.755 29.762 0.073 0.000 1.398 121 H HN 0.281 nan 8.280 nan 0.000 0.510 122 Y N 0.514 120.896 120.300 0.136 0.000 2.165 122 Y HA -0.217 4.333 4.550 -0.000 0.000 0.286 122 Y C 0.131 176.107 175.900 0.127 0.000 1.155 122 Y CA 1.562 59.726 58.100 0.106 0.000 1.164 122 Y CB -0.171 38.360 38.460 0.119 0.000 0.978 122 Y HN 0.227 nan 8.280 nan 0.000 0.513 123 Y N 0.987 121.167 120.300 -0.201 0.000 2.544 123 Y HA 0.383 4.933 4.550 -0.000 0.000 0.347 123 Y C -2.312 173.521 175.900 -0.112 0.000 1.089 123 Y CA -3.773 54.166 58.100 -0.268 0.000 1.230 123 Y CB 0.785 39.111 38.460 -0.223 0.000 1.101 123 Y HN -0.090 nan 8.280 nan 0.000 0.641 124 P HA -0.136 nan 4.420 nan 0.000 0.217 124 P C -1.447 175.634 177.300 -0.364 0.000 1.151 124 P CA 1.654 64.600 63.100 -0.256 0.000 0.849 124 P CB -0.434 31.146 31.700 -0.200 0.000 0.787 125 P HA -0.090 nan 4.420 nan 0.000 0.226 125 P C 1.417 178.484 177.300 -0.387 0.000 1.146 125 P CA 0.874 63.645 63.100 -0.549 0.000 0.773 125 P CB -0.539 30.738 31.700 -0.706 0.000 0.772 126 I N -0.781 119.567 120.570 -0.370 0.000 2.756 126 I HA -0.201 3.968 4.170 -0.000 0.000 0.262 126 I C 1.864 177.971 176.117 -0.016 0.000 1.225 126 I CA 0.539 61.814 61.300 -0.041 0.000 1.472 126 I CB -0.133 37.946 38.000 0.130 0.000 1.094 126 I HN -0.076 nan 8.210 nan 0.000 0.454 127 A N -0.047 122.741 122.820 -0.055 0.000 2.076 127 A HA -0.229 4.091 4.320 -0.000 0.000 0.220 127 A C 1.718 179.299 177.584 -0.005 0.000 1.160 127 A CA 1.823 53.852 52.037 -0.013 0.000 0.653 127 A CB -0.447 18.535 19.000 -0.029 0.000 0.801 127 A HN 0.418 nan 8.150 nan 0.000 0.455 128 D N -0.711 119.676 120.400 -0.023 0.000 2.355 128 D HA 0.107 4.747 4.640 -0.000 0.000 0.218 128 D C 0.155 176.466 176.300 0.019 0.000 1.004 128 D CA 0.397 54.394 54.000 -0.006 0.000 0.880 128 D CB 0.174 40.962 40.800 -0.021 0.000 0.911 128 D HN 0.208 nan 8.370 nan 0.000 0.528 129 V N 2.570 122.505 119.914 0.034 0.000 2.439 129 V HA 0.224 4.344 4.120 -0.000 0.000 0.282 129 V C -2.143 173.987 176.094 0.060 0.000 1.039 129 V CA -1.954 60.377 62.300 0.051 0.000 0.913 129 V CB 1.465 33.329 31.823 0.069 0.000 0.983 129 V HN -0.132 nan 8.190 nan 0.000 0.460 130 P HA 0.015 nan 4.420 nan 0.000 0.261 130 P C 0.343 177.697 177.300 0.089 0.000 1.173 130 P CA 0.314 63.456 63.100 0.069 0.000 0.760 130 P CB 0.043 31.775 31.700 0.053 0.000 0.783 131 R N 2.515 123.094 120.500 0.130 0.000 3.516 131 R HA -0.214 4.126 4.340 -0.000 0.000 0.271 131 R C 0.655 177.040 176.300 0.140 0.000 1.098 131 R CA 0.544 56.754 56.100 0.183 0.000 0.732 131 R CB -2.731 27.659 30.300 0.151 0.000 1.152 131 R HN 0.681 nan 8.270 nan 0.000 0.455 132 A N -1.277 121.612 122.820 0.115 0.000 2.783 132 A HA -0.171 4.149 4.320 -0.000 0.000 0.292 132 A C 1.528 179.164 177.584 0.086 0.000 1.495 132 A CA 1.916 54.009 52.037 0.093 0.000 0.787 132 A CB -1.916 17.133 19.000 0.082 0.000 1.017 132 A HN 1.964 nan 8.150 nan 0.000 0.516 133 G N -2.302 106.545 108.800 0.079 0.000 2.166 133 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.260 133 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.260 133 G C 0.190 175.118 174.900 0.046 0.000 0.986 133 G CA 0.465 45.605 45.100 0.066 0.000 0.683 133 G HN 1.507 nan 8.290 nan 0.000 0.527 134 I N 1.053 121.648 120.570 0.041 0.000 2.517 134 I HA 0.240 4.410 4.170 -0.000 0.000 0.285 134 I C 1.750 177.870 176.117 0.005 0.000 1.106 134 I CA 0.400 61.701 61.300 0.001 0.000 1.402 134 I CB 1.192 39.197 38.000 0.009 0.000 1.399 134 I HN 0.149 nan 8.210 nan 0.000 0.535 135 V N 2.411 122.332 119.914 0.011 0.000 3.604 135 V HA 0.295 4.415 4.120 -0.000 0.000 0.277 135 V C 0.027 176.198 176.094 0.129 0.000 1.399 135 V CA 0.164 62.506 62.300 0.071 0.000 1.034 135 V CB -0.911 30.972 31.823 0.101 0.000 0.824 135 V HN 0.930 nan 8.190 nan 0.000 0.439 136 H N -0.449 118.624 119.070 0.003 0.000 3.037 136 H HA 0.809 5.365 4.556 -0.000 0.000 0.355 136 H C -0.552 174.784 175.328 0.013 0.000 1.263 136 H CA -0.997 55.056 56.048 0.009 0.000 1.129 136 H CB 1.236 31.008 29.762 0.018 0.000 1.861 136 H HN 0.349 nan 8.280 nan 0.000 0.546 137 R N 1.754 122.245 120.500 -0.016 0.000 2.758 137 R HA 0.742 5.082 4.340 -0.000 0.000 0.265 137 R C -1.202 175.134 176.300 0.061 0.000 1.016 137 R CA -1.077 54.994 56.100 -0.050 0.000 1.040 137 R CB 1.423 31.724 30.300 0.002 0.000 1.152 137 R HN 0.515 nan 8.270 nan 0.000 0.503 138 L N 0.930 122.173 121.223 0.033 0.000 2.370 138 L HA 0.384 4.723 4.340 -0.000 0.000 0.266 138 L C -0.737 176.179 176.870 0.078 0.000 1.002 138 L CA -1.418 53.483 54.840 0.102 0.000 0.818 138 L CB 2.219 44.325 42.059 0.077 0.000 1.325 138 L HN 0.633 nan 8.230 nan 0.000 0.418 139 D N 1.174 121.634 120.400 0.101 0.000 2.378 139 D HA -0.023 4.617 4.640 -0.000 0.000 0.238 139 D C 0.869 177.201 176.300 0.052 0.000 1.180 139 D CA 0.043 54.094 54.000 0.085 0.000 0.895 139 D CB 1.092 41.929 40.800 0.060 0.000 1.192 139 D HN 0.457 nan 8.370 nan 0.000 0.438 140 K N 0.525 120.949 120.400 0.041 0.000 2.059 140 K HA -0.201 4.119 4.320 -0.000 0.000 0.212 140 K C 0.164 176.770 176.600 0.010 0.000 1.050 140 K CA 1.461 57.759 56.287 0.018 0.000 0.927 140 K CB 0.158 32.665 32.500 0.012 0.000 0.714 140 K HN 0.288 nan 8.250 nan 0.000 0.447 141 D N 0.360 120.766 120.400 0.009 0.000 2.388 141 D HA 0.069 4.709 4.640 -0.000 0.000 0.221 141 D C -0.617 175.706 176.300 0.039 0.000 1.133 141 D CA 0.212 54.214 54.000 0.005 0.000 0.831 141 D CB 0.835 41.624 40.800 -0.019 0.000 0.962 141 D HN 0.080 nan 8.370 nan 0.000 0.502 142 T N 0.748 115.340 114.554 0.063 0.000 2.799 142 T HA 0.360 4.710 4.350 -0.000 0.000 0.286 142 T C 0.640 175.403 174.700 0.105 0.000 0.973 142 T CA -0.447 61.721 62.100 0.112 0.000 1.035 142 T CB 1.494 70.449 68.868 0.146 0.000 0.932 142 T HN 0.075 nan 8.240 nan 0.000 0.469 143 T N 0.353 114.999 114.554 0.153 0.000 2.927 143 T HA 0.856 5.206 4.350 -0.000 0.000 0.281 143 T C 0.539 175.274 174.700 0.057 0.000 0.998 143 T CA -0.107 62.092 62.100 0.164 0.000 1.019 143 T CB 1.540 70.578 68.868 0.283 0.000 1.061 143 T HN 1.065 nan 8.240 nan 0.000 0.518 144 G N 0.389 109.185 108.800 -0.007 0.000 2.318 144 G HA2 0.080 4.039 3.960 -0.000 0.000 0.367 144 G HA3 0.080 4.039 3.960 -0.000 0.000 0.367 144 G C -1.119 173.681 174.900 -0.166 0.000 1.260 144 G CA -0.829 44.123 45.100 -0.248 0.000 1.055 144 G HN 0.930 nan 8.290 nan 0.000 0.484 145 L N 0.354 121.441 121.223 -0.226 0.000 2.416 145 L HA 0.598 4.938 4.340 -0.000 0.000 0.272 145 L C 0.787 177.628 176.870 -0.048 0.000 1.161 145 L CA 0.355 55.116 54.840 -0.132 0.000 0.845 145 L CB 0.646 42.624 42.059 -0.136 0.000 1.119 145 L HN 0.563 nan 8.230 nan 0.000 0.464 146 M N 3.240 122.832 119.600 -0.013 0.000 2.433 146 M HA 0.405 4.885 4.480 -0.000 0.000 0.290 146 M C -1.147 175.188 176.300 0.057 0.000 1.173 146 M CA -0.590 54.770 55.300 0.100 0.000 0.905 146 M CB 2.985 35.520 32.600 -0.108 0.000 1.692 146 M HN 0.305 nan 8.290 nan 0.000 0.462 147 V N 3.789 123.844 119.914 0.236 0.000 2.483 147 V HA 0.784 4.904 4.120 -0.000 0.000 0.295 147 V C -1.294 174.819 176.094 0.031 0.000 1.035 147 V CA -0.382 61.936 62.300 0.030 0.000 0.896 147 V CB 1.929 33.741 31.823 -0.017 0.000 0.986 147 V HN 0.657 nan 8.190 nan 0.000 0.447 148 V N 6.102 126.002 119.914 -0.024 0.000 2.638 148 V HA 0.725 4.845 4.120 -0.000 0.000 0.306 148 V C 0.250 176.347 176.094 0.006 0.000 1.052 148 V CA -0.374 61.922 62.300 -0.006 0.000 0.885 148 V CB 1.743 33.560 31.823 -0.011 0.000 0.999 148 V HN 1.147 nan 8.190 nan 0.000 0.424 149 A N 3.745 126.582 122.820 0.028 0.000 2.366 149 A HA 0.521 4.841 4.320 -0.000 0.000 0.272 149 A C 0.778 178.405 177.584 0.072 0.000 1.135 149 A CA -0.219 51.840 52.037 0.037 0.000 0.804 149 A CB 0.399 19.423 19.000 0.041 0.000 1.064 149 A HN 0.930 nan 8.150 nan 0.000 0.499 150 K N 0.282 120.729 120.400 0.079 0.000 2.356 150 K HA 0.065 4.385 4.320 -0.000 0.000 0.195 150 K C 0.523 177.235 176.600 0.187 0.000 1.037 150 K CA 1.197 57.575 56.287 0.151 0.000 1.014 150 K CB 0.302 32.833 32.500 0.051 0.000 0.815 150 K HN 0.885 nan 8.250 nan 0.000 0.507 151 T N -3.810 110.814 114.554 0.117 0.000 2.901 151 T HA 0.255 4.604 4.350 -0.000 0.000 0.293 151 T C 1.130 175.873 174.700 0.073 0.000 1.084 151 T CA -0.973 61.188 62.100 0.102 0.000 1.008 151 T CB 1.761 70.686 68.868 0.094 0.000 1.170 151 T HN -0.260 nan 8.240 nan 0.000 0.509 152 V N 1.902 121.852 119.914 0.061 0.000 2.261 152 V HA -0.021 4.099 4.120 -0.000 0.000 0.246 152 V C -0.515 175.607 176.094 0.047 0.000 1.047 152 V CA 1.619 63.948 62.300 0.049 0.000 1.015 152 V CB -1.590 30.257 31.823 0.040 0.000 0.642 152 V HN 0.766 nan 8.190 nan 0.000 0.446 153 P HA -0.183 nan 4.420 nan 0.000 0.215 153 P C 1.696 179.025 177.300 0.048 0.000 1.157 153 P CA 2.276 65.405 63.100 0.048 0.000 0.868 153 P CB -0.228 31.503 31.700 0.053 0.000 0.788 154 A N 0.128 122.978 122.820 0.051 0.000 1.883 154 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 154 A C 2.482 180.084 177.584 0.030 0.000 1.186 154 A CA 1.872 53.931 52.037 0.035 0.000 0.624 154 A CB -1.539 17.480 19.000 0.032 0.000 0.822 154 A HN 0.150 nan 8.150 nan 0.000 0.444 155 Q N -0.494 119.330 119.800 0.040 0.000 2.050 155 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 155 Q C 2.131 178.154 176.000 0.038 0.000 0.980 155 Q CA 2.375 58.202 55.803 0.040 0.000 0.840 155 Q CB -0.670 28.096 28.738 0.046 0.000 0.898 155 Q HN 0.608 nan 8.270 nan 0.000 0.424 156 T N 1.193 115.769 114.554 0.037 0.000 2.684 156 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 156 T C 1.896 176.616 174.700 0.035 0.000 1.036 156 T CA 1.464 63.584 62.100 0.034 0.000 1.148 156 T CB -0.140 68.747 68.868 0.032 0.000 0.863 156 T HN 0.339 nan 8.240 nan 0.000 0.436 157 R N 0.321 120.843 120.500 0.036 0.000 2.092 157 R HA 0.104 4.444 4.340 -0.000 0.000 0.231 157 R C 2.498 178.823 176.300 0.040 0.000 1.119 157 R CA 0.835 56.958 56.100 0.039 0.000 0.970 157 R CB -0.471 29.855 30.300 0.044 0.000 0.864 157 R HN 0.375 nan 8.270 nan 0.000 0.440 158 L N 0.155 121.399 121.223 0.034 0.000 2.056 158 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 158 L C 2.414 179.309 176.870 0.042 0.000 1.078 158 L CA 0.923 55.784 54.840 0.036 0.000 0.749 158 L CB -0.413 41.664 42.059 0.030 0.000 0.901 158 L HN 0.007 nan 8.230 nan 0.000 0.433 159 V N 0.079 120.018 119.914 0.041 0.000 2.287 159 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 159 V C 2.370 178.486 176.094 0.036 0.000 1.053 159 V CA 1.953 64.276 62.300 0.039 0.000 1.027 159 V CB -0.479 31.365 31.823 0.035 0.000 0.646 159 V HN 0.470 nan 8.190 nan 0.000 0.447 160 E N 0.002 120.223 120.200 0.036 0.000 2.058 160 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 160 E C 2.390 179.016 176.600 0.042 0.000 0.997 160 E CA 1.630 58.051 56.400 0.035 0.000 0.801 160 E CB -0.266 29.453 29.700 0.033 0.000 0.746 160 E HN 0.520 nan 8.360 nan 0.000 0.450 161 S N 0.814 116.545 115.700 0.051 0.000 2.383 161 S HA -0.143 4.327 4.470 -0.000 0.000 0.229 161 S C 1.967 176.598 174.600 0.051 0.000 1.030 161 S CA 0.847 59.085 58.200 0.064 0.000 1.002 161 S CB -0.155 63.093 63.200 0.079 0.000 0.829 161 S HN 0.170 nan 8.310 nan 0.000 0.467 162 L N 1.060 122.308 121.223 0.040 0.000 2.044 162 L HA -0.120 4.220 4.340 -0.000 0.000 0.205 162 L C 2.702 179.592 176.870 0.034 0.000 1.075 162 L CA 1.144 56.004 54.840 0.033 0.000 0.747 162 L CB -0.534 41.545 42.059 0.034 0.000 0.903 162 L HN 0.298 nan 8.230 nan 0.000 0.435 163 Q N -0.124 119.697 119.800 0.034 0.000 2.135 163 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 163 Q C 1.971 177.990 176.000 0.032 0.000 0.981 163 Q CA 1.335 57.156 55.803 0.030 0.000 0.856 163 Q CB -0.095 28.659 28.738 0.027 0.000 0.902 163 Q HN 0.424 nan 8.270 nan 0.000 0.425 164 R N 0.193 120.715 120.500 0.037 0.000 2.310 164 R HA 0.125 4.465 4.340 -0.000 0.000 0.202 164 R C -0.126 176.202 176.300 0.047 0.000 0.933 164 R CA -0.079 56.044 56.100 0.039 0.000 1.054 164 R CB 0.239 30.563 30.300 0.040 0.000 0.985 164 R HN 0.060 nan 8.270 nan 0.000 0.489 165 R N 0.412 120.939 120.500 0.046 0.000 3.422 165 R HA -0.189 4.151 4.340 -0.000 0.000 0.267 165 R C -0.277 176.057 176.300 0.056 0.000 1.074 165 R CA 0.785 56.915 56.100 0.049 0.000 0.718 165 R CB -1.605 28.727 30.300 0.054 0.000 1.157 165 R HN 0.410 nan 8.270 nan 0.000 0.440 166 E N -0.286 119.954 120.200 0.068 0.000 2.481 166 E HA 0.172 4.522 4.350 -0.000 0.000 0.198 166 E C 0.047 176.675 176.600 0.048 0.000 1.027 166 E CA 0.065 56.526 56.400 0.101 0.000 0.900 166 E CB 0.505 30.313 29.700 0.181 0.000 0.993 166 E HN 0.373 nan 8.360 nan 0.000 0.482 167 I N 1.453 122.031 120.570 0.013 0.000 2.339 167 I HA 0.156 4.326 4.170 -0.000 0.000 0.290 167 I C -0.082 176.009 176.117 -0.043 0.000 0.994 167 I CA -0.440 60.839 61.300 -0.035 0.000 1.191 167 I CB 1.815 39.790 38.000 -0.042 0.000 1.343 167 I HN -0.168 nan 8.210 nan 0.000 0.458 168 T N 6.936 121.449 114.554 -0.068 0.000 2.771 168 T HA 0.401 4.751 4.350 -0.000 0.000 0.291 168 T C -0.004 174.657 174.700 -0.064 0.000 0.954 168 T CA -0.463 61.607 62.100 -0.050 0.000 1.045 168 T CB 0.348 69.177 68.868 -0.065 0.000 0.917 168 T HN 0.454 nan 8.240 nan 0.000 0.484 169 R N 2.703 123.185 120.500 -0.030 0.000 2.371 169 R HA 0.352 4.692 4.340 -0.000 0.000 0.312 169 R C -0.397 175.933 176.300 0.050 0.000 0.980 169 R CA -0.569 55.497 56.100 -0.056 0.000 0.867 169 R CB 1.714 31.981 30.300 -0.055 0.000 1.163 169 R HN 0.618 nan 8.270 nan 0.000 0.492 170 E N 2.626 122.808 120.200 -0.031 0.000 2.204 170 E HA 0.324 4.674 4.350 -0.000 0.000 0.276 170 E C -1.197 175.398 176.600 -0.007 0.000 0.974 170 E CA -0.613 55.829 56.400 0.070 0.000 0.815 170 E CB 0.950 30.669 29.700 0.031 0.000 1.119 170 E HN 0.335 nan 8.360 nan 0.000 0.393 171 Y N 0.986 121.300 120.300 0.023 0.000 2.570 171 Y HA 0.335 4.885 4.550 0.000 0.000 0.345 171 Y C -0.303 175.635 175.900 0.063 0.000 1.014 171 Y CA -0.979 57.138 58.100 0.029 0.000 1.063 171 Y CB 1.964 40.442 38.460 0.030 0.000 1.272 171 Y HN 0.526 nan 8.280 nan 0.000 0.477 172 E N 1.085 121.444 120.200 0.265 0.000 2.212 172 E HA 0.844 5.194 4.350 -0.000 0.000 0.268 172 E C -1.593 175.121 176.600 0.189 0.000 0.902 172 E CA -0.774 55.743 56.400 0.196 0.000 0.779 172 E CB 1.398 31.202 29.700 0.174 0.000 1.172 172 E HN 0.745 nan 8.360 nan 0.000 0.409 173 A N 2.801 125.692 122.820 0.118 0.000 2.572 173 A HA 0.599 4.919 4.320 -0.000 0.000 0.295 173 A C -1.539 176.071 177.584 0.043 0.000 1.072 173 A CA -0.677 51.409 52.037 0.083 0.000 0.691 173 A CB 1.808 20.843 19.000 0.059 0.000 1.291 173 A HN 0.379 nan 8.150 nan 0.000 0.404 174 V N 1.079 121.001 119.914 0.013 0.000 2.384 174 V HA 0.709 4.829 4.120 -0.000 0.000 0.287 174 V C 0.479 176.591 176.094 0.030 0.000 1.020 174 V CA -0.082 62.229 62.300 0.017 0.000 0.850 174 V CB 1.052 32.830 31.823 -0.075 0.000 0.987 174 V HN 1.357 nan 8.190 nan 0.000 0.436 175 A N 5.313 128.180 122.820 0.078 0.000 2.337 175 A HA 0.871 5.191 4.320 -0.000 0.000 0.331 175 A C -0.476 177.235 177.584 0.212 0.000 1.137 175 A CA -0.756 51.343 52.037 0.103 0.000 0.807 175 A CB 0.831 19.858 19.000 0.045 0.000 1.250 175 A HN 0.771 nan 8.150 nan 0.000 0.468 176 I N 1.552 122.253 120.570 0.219 0.000 2.529 176 I HA 0.487 4.657 4.170 -0.000 0.000 0.284 176 I C 1.022 177.269 176.117 0.218 0.000 1.082 176 I CA 1.143 62.570 61.300 0.210 0.000 1.406 176 I CB 0.667 38.755 38.000 0.146 0.000 1.405 176 I HN 1.107 nan 8.210 nan 0.000 0.548 177 G N 3.791 112.646 108.800 0.092 0.000 2.612 177 G HA2 -0.180 3.779 3.960 -0.000 0.000 0.686 177 G HA3 -0.180 3.779 3.960 -0.000 0.000 0.686 177 G C -1.143 173.858 174.900 0.169 0.000 1.274 177 G CA -0.856 44.365 45.100 0.201 0.000 0.849 177 G HN 0.922 nan 8.290 nan 0.000 0.595 178 H N 0.369 119.504 119.070 0.109 0.000 2.562 178 H HA 0.748 5.304 4.556 -0.000 0.000 0.314 178 H C 0.720 176.032 175.328 -0.027 0.000 1.079 178 H CA -0.501 55.577 56.048 0.049 0.000 1.349 178 H CB 0.518 30.310 29.762 0.049 0.000 1.432 178 H HN 0.582 nan 8.280 nan 0.000 0.479 179 M N 3.805 123.083 119.600 -0.537 0.000 2.436 179 M HA 0.188 4.668 4.480 -0.000 0.000 0.331 179 M C 0.932 177.052 176.300 -0.300 0.000 1.135 179 M CA -0.578 54.472 55.300 -0.416 0.000 0.987 179 M CB 2.276 34.605 32.600 -0.452 0.000 1.687 179 M HN 0.847 nan 8.290 nan 0.000 0.445 180 T N -1.407 113.107 114.554 -0.066 0.000 3.039 180 T HA 0.508 4.858 4.350 -0.000 0.000 0.250 180 T C 0.507 175.243 174.700 0.060 0.000 1.052 180 T CA 0.284 62.412 62.100 0.047 0.000 1.125 180 T CB 0.300 69.231 68.868 0.104 0.000 0.908 180 T HN 0.726 nan 8.240 nan 0.000 0.473 181 A N 0.196 123.042 122.820 0.044 0.000 2.572 181 A HA 0.785 5.105 4.320 -0.000 0.000 0.295 181 A C 0.318 177.910 177.584 0.014 0.000 1.072 181 A CA -0.507 51.544 52.037 0.023 0.000 0.691 181 A CB 0.995 20.004 19.000 0.014 0.000 1.291 181 A HN 0.502 nan 8.150 nan 0.000 0.404 182 G N -0.578 108.167 108.800 -0.092 0.000 2.683 182 G HA2 0.624 4.584 3.960 -0.000 0.000 0.260 182 G HA3 0.624 4.584 3.960 -0.000 0.000 0.260 182 G C 0.509 175.083 174.900 -0.543 0.000 1.238 182 G CA 0.519 45.434 45.100 -0.309 0.000 0.934 182 G HN 2.101 nan 8.290 nan 0.000 0.534 183 G N -2.335 105.854 108.800 -1.019 0.000 2.399 183 G HA2 0.503 4.463 3.960 -0.000 0.000 0.256 183 G HA3 0.503 4.463 3.960 -0.000 0.000 0.256 183 G C -1.143 173.374 174.900 -0.638 0.000 1.236 183 G CA 0.146 44.828 45.100 -0.696 0.000 0.914 183 G HN 0.986 nan 8.290 nan 0.000 0.482 184 T N -0.033 114.410 114.554 -0.184 0.000 2.971 184 T HA 0.568 4.918 4.350 -0.000 0.000 0.304 184 T C -0.922 173.828 174.700 0.085 0.000 1.038 184 T CA -0.318 61.787 62.100 0.008 0.000 1.007 184 T CB 1.924 70.832 68.868 0.066 0.000 1.055 184 T HN 0.803 nan 8.240 nan 0.000 0.451 185 V N 3.215 123.151 119.914 0.038 0.000 2.347 185 V HA 0.510 4.630 4.120 -0.000 0.000 0.280 185 V C -0.431 175.479 176.094 -0.307 0.000 1.021 185 V CA -0.623 61.572 62.300 -0.176 0.000 0.847 185 V CB 1.434 33.026 31.823 -0.385 0.000 0.990 185 V HN 0.861 nan 8.190 nan 0.000 0.444 186 D N 4.324 124.593 120.400 -0.218 0.000 2.408 186 D HA 0.379 5.019 4.640 -0.000 0.000 0.261 186 D C -0.670 175.556 176.300 -0.123 0.000 1.190 186 D CA -0.221 53.703 54.000 -0.128 0.000 0.910 186 D CB 0.789 41.555 40.800 -0.056 0.000 1.097 186 D HN 0.489 nan 8.370 nan 0.000 0.522 187 E N 2.967 123.088 120.200 -0.132 0.000 2.304 187 E HA 0.342 4.692 4.350 -0.000 0.000 0.277 187 E C -2.632 174.011 176.600 0.070 0.000 0.898 187 E CA -1.820 54.525 56.400 -0.092 0.000 0.764 187 E CB 2.409 31.936 29.700 -0.288 0.000 1.216 187 E HN 0.246 nan 8.360 nan 0.000 0.419 188 P HA 0.353 nan 4.420 nan 0.000 0.274 188 P C -0.133 177.195 177.300 0.047 0.000 1.231 188 P CA -0.245 62.883 63.100 0.047 0.000 0.790 188 P CB 0.940 32.662 31.700 0.037 0.000 0.951 189 I N 0.669 121.250 120.570 0.019 0.000 2.474 189 I HA 0.432 4.602 4.170 -0.000 0.000 0.294 189 I C 0.505 176.617 176.117 -0.009 0.000 1.005 189 I CA -0.360 60.937 61.300 -0.005 0.000 1.113 189 I CB 1.974 39.924 38.000 -0.082 0.000 1.289 189 I HN 0.289 nan 8.210 nan 0.000 0.436 190 S N 3.984 119.685 115.700 0.000 0.000 2.732 190 S HA 0.568 5.038 4.470 -0.000 0.000 0.293 190 S C -0.596 173.992 174.600 -0.019 0.000 1.159 190 S CA -0.842 57.331 58.200 -0.046 0.000 0.847 190 S CB 1.502 64.615 63.200 -0.145 0.000 1.169 190 S HN 0.411 nan 8.310 nan 0.000 0.501 191 R N 2.150 122.627 120.500 -0.039 0.000 2.623 191 R HA 0.100 4.440 4.340 -0.000 0.000 0.271 191 R C 0.148 176.478 176.300 0.049 0.000 1.043 191 R CA -0.093 56.014 56.100 0.013 0.000 1.083 191 R CB -0.226 30.067 30.300 -0.011 0.000 0.974 191 R HN 0.673 nan 8.270 nan 0.000 0.436 192 H N 4.579 123.683 119.070 0.058 0.000 2.886 192 H HA 0.030 4.586 4.556 -0.000 0.000 0.329 192 H C -1.409 173.934 175.328 0.026 0.000 1.044 192 H CA -1.418 54.677 56.048 0.079 0.000 1.456 192 H CB 1.127 30.968 29.762 0.132 0.000 1.464 192 H HN 0.258 nan 8.280 nan 0.000 0.573 193 P HA -0.145 nan 4.420 nan 0.000 0.216 193 P C 1.146 178.501 177.300 0.093 0.000 1.153 193 P CA 2.357 65.436 63.100 -0.035 0.000 0.858 193 P CB 0.275 31.919 31.700 -0.092 0.000 0.789 194 T N -6.113 108.605 114.554 0.274 0.000 2.955 194 T HA 0.216 4.566 4.350 -0.000 0.000 0.251 194 T C 0.595 175.355 174.700 0.100 0.000 1.002 194 T CA -0.193 62.016 62.100 0.182 0.000 0.970 194 T CB 0.005 68.952 68.868 0.131 0.000 1.091 194 T HN -0.040 nan 8.240 nan 0.000 0.495 195 K N 1.642 122.089 120.400 0.079 0.000 2.334 195 K HA 0.464 4.784 4.320 -0.000 0.000 0.265 195 K C 0.488 177.059 176.600 -0.049 0.000 1.039 195 K CA -0.486 55.659 56.287 -0.237 0.000 0.920 195 K CB 1.521 33.474 32.500 -0.911 0.000 1.160 195 K HN 0.050 nan 8.250 nan 0.000 0.451 196 R N 0.199 120.697 120.500 -0.003 0.000 2.237 196 R HA -0.091 4.248 4.340 -0.000 0.000 0.219 196 R C 1.846 178.182 176.300 0.061 0.000 1.080 196 R CA 1.521 57.643 56.100 0.037 0.000 0.995 196 R CB -0.061 30.251 30.300 0.020 0.000 0.875 196 R HN 0.662 nan 8.270 nan 0.000 0.462 197 T N -2.746 111.864 114.554 0.094 0.000 3.043 197 T HA -0.003 4.347 4.350 -0.000 0.000 0.263 197 T C 0.437 175.234 174.700 0.162 0.000 1.094 197 T CA 0.439 62.614 62.100 0.125 0.000 1.127 197 T CB -0.057 68.887 68.868 0.126 0.000 0.905 197 T HN 0.084 nan 8.240 nan 0.000 0.490 198 H N 0.415 119.462 119.070 -0.038 0.000 2.483 198 H HA 0.631 5.187 4.556 -0.000 0.000 0.338 198 H C 0.353 175.800 175.328 0.198 0.000 1.152 198 H CA -1.059 55.022 56.048 0.056 0.000 1.264 198 H CB 0.653 30.376 29.762 -0.065 0.000 1.510 198 H HN 0.094 nan 8.280 nan 0.000 0.530 199 M N 0.837 120.706 119.600 0.448 0.000 2.613 199 M HA 0.716 5.196 4.480 -0.000 0.000 0.301 199 M C -0.131 176.408 176.300 0.400 0.000 1.205 199 M CA -0.873 54.605 55.300 0.297 0.000 0.950 199 M CB 1.512 34.196 32.600 0.140 0.000 1.585 199 M HN 0.706 nan 8.290 nan 0.000 0.490 200 A N 0.556 123.517 122.820 0.235 0.000 2.589 200 A HA 0.640 4.960 4.320 -0.000 0.000 0.296 200 A C -1.144 176.509 177.584 0.115 0.000 1.062 200 A CA -0.694 51.475 52.037 0.221 0.000 0.686 200 A CB 1.043 20.161 19.000 0.196 0.000 1.282 200 A HN 0.490 nan 8.150 nan 0.000 0.404 201 V N 3.610 123.570 119.914 0.077 0.000 2.655 201 V HA 0.337 4.457 4.120 -0.000 0.000 0.300 201 V C 0.141 176.274 176.094 0.065 0.000 1.044 201 V CA 0.537 62.826 62.300 -0.018 0.000 1.095 201 V CB 0.624 32.252 31.823 -0.324 0.000 0.952 201 V HN 0.901 nan 8.190 nan 0.000 0.485 202 H N 6.196 125.236 119.070 -0.049 0.000 3.129 202 H HA 0.263 4.820 4.556 0.001 0.000 0.342 202 H C -2.474 172.836 175.328 -0.029 0.000 1.092 202 H CA -1.279 54.749 56.048 -0.035 0.000 1.310 202 H CB 2.888 32.630 29.762 -0.035 0.000 1.932 202 H HN 0.289 nan 8.280 nan 0.000 0.507 203 P HA -0.073 nan 4.420 nan 0.000 0.217 203 P C 1.016 178.398 177.300 0.137 0.000 1.148 203 P CA 1.358 64.450 63.100 -0.013 0.000 0.828 203 P CB 0.197 31.832 31.700 -0.108 0.000 0.783 204 M N -1.495 118.356 119.600 0.418 0.000 2.453 204 M HA 0.213 4.693 4.480 -0.000 0.000 0.239 204 M C 1.087 177.445 176.300 0.097 0.000 1.151 204 M CA -0.154 55.284 55.300 0.230 0.000 0.989 204 M CB -0.183 32.527 32.600 0.184 0.000 1.548 204 M HN -0.178 nan 8.290 nan 0.000 0.479 205 G N 0.119 108.988 108.800 0.115 0.000 2.535 205 G HA2 0.327 4.287 3.960 -0.000 0.000 0.282 205 G HA3 0.327 4.287 3.960 -0.000 0.000 0.282 205 G C -0.612 174.299 174.900 0.018 0.000 1.350 205 G CA -0.669 44.445 45.100 0.023 0.000 1.039 205 G HN 0.153 nan 8.290 nan 0.000 0.509 206 K N 1.146 121.545 120.400 -0.001 0.000 2.249 206 K HA 0.339 4.659 4.320 -0.000 0.000 0.280 206 K C -2.244 174.360 176.600 0.007 0.000 1.033 206 K CA -1.182 55.104 56.287 -0.001 0.000 0.946 206 K CB 1.266 33.758 32.500 -0.014 0.000 1.005 206 K HN 0.132 nan 8.250 nan 0.000 0.469 207 P HA 0.040 nan 4.420 nan 0.000 0.266 207 P C -1.461 175.854 177.300 0.024 0.000 1.195 207 P CA -0.058 63.055 63.100 0.022 0.000 0.768 207 P CB 0.905 32.616 31.700 0.018 0.000 0.838 208 A N 2.502 125.355 122.820 0.055 0.000 2.488 208 A HA 0.589 4.909 4.320 -0.000 0.000 0.295 208 A C -1.430 176.257 177.584 0.171 0.000 1.045 208 A CA -0.479 51.604 52.037 0.077 0.000 0.703 208 A CB 1.207 20.214 19.000 0.012 0.000 1.271 208 A HN 0.259 nan 8.150 nan 0.000 0.400 209 V N 1.854 121.816 119.914 0.080 0.000 2.577 209 V HA 0.714 4.834 4.120 -0.000 0.000 0.303 209 V C -0.243 175.801 176.094 -0.083 0.000 1.042 209 V CA -0.350 61.939 62.300 -0.018 0.000 0.872 209 V CB 2.004 33.769 31.823 -0.098 0.000 0.998 209 V HN 0.930 nan 8.190 nan 0.000 0.423 210 T N 3.647 118.149 114.554 -0.087 0.000 2.824 210 T HA 0.591 4.941 4.350 -0.000 0.000 0.282 210 T C -0.817 173.761 174.700 -0.204 0.000 0.993 210 T CA -0.497 61.566 62.100 -0.061 0.000 0.967 210 T CB 0.930 69.914 68.868 0.193 0.000 0.960 210 T HN 0.744 nan 8.240 nan 0.000 0.441 211 H N 1.605 120.747 119.070 0.121 0.000 2.472 211 H HA 0.618 5.174 4.556 -0.000 0.000 0.338 211 H C -0.791 174.617 175.328 0.133 0.000 1.133 211 H CA -0.702 55.386 56.048 0.066 0.000 1.216 211 H CB 1.067 30.827 29.762 -0.002 0.000 1.497 211 H HN 0.740 nan 8.280 nan 0.000 0.500 212 Y N -0.482 119.884 120.300 0.108 0.000 2.534 212 Y HA 0.617 5.166 4.550 -0.001 0.000 0.345 212 Y C -1.057 174.852 175.900 0.014 0.000 1.031 212 Y CA -1.428 56.697 58.100 0.041 0.000 1.022 212 Y CB 1.494 39.958 38.460 0.006 0.000 1.292 212 Y HN 0.734 nan 8.280 nan 0.000 0.459 213 R N 3.022 123.570 120.500 0.080 0.000 2.771 213 R HA 0.746 5.086 4.340 -0.000 0.000 0.274 213 R C -1.907 174.392 176.300 -0.001 0.000 0.987 213 R CA -0.966 55.123 56.100 -0.017 0.000 0.908 213 R CB 2.209 32.482 30.300 -0.045 0.000 1.213 213 R HN 0.837 nan 8.270 nan 0.000 0.468 214 I N 3.433 123.958 120.570 -0.075 0.000 2.312 214 I HA 0.104 4.274 4.170 -0.000 0.000 0.291 214 I C 1.145 177.128 176.117 -0.223 0.000 1.031 214 I CA -0.680 60.509 61.300 -0.185 0.000 1.293 214 I CB 1.506 39.333 38.000 -0.290 0.000 1.403 214 I HN 0.610 nan 8.210 nan 0.000 0.484 215 M N 3.767 123.229 119.600 -0.229 0.000 2.357 215 M HA 0.160 4.640 4.480 -0.000 0.000 0.266 215 M C 0.569 176.694 176.300 -0.292 0.000 1.095 215 M CA 1.070 56.251 55.300 -0.198 0.000 1.156 215 M CB -0.566 31.957 32.600 -0.128 0.000 1.365 215 M HN 0.603 nan 8.290 nan 0.000 0.447 216 E N -0.248 119.662 120.200 -0.483 0.000 2.422 216 E HA 0.186 4.535 4.350 -0.000 0.000 0.289 216 E C -1.359 174.662 176.600 -0.965 0.000 0.985 216 E CA -0.359 55.672 56.400 -0.616 0.000 0.812 216 E CB 1.470 30.860 29.700 -0.517 0.000 1.226 216 E HN 0.195 nan 8.360 nan 0.000 0.419 217 H N 3.443 122.073 119.070 -0.735 0.000 2.502 217 H HA 0.385 4.941 4.556 -0.000 0.000 0.327 217 H C -0.532 174.005 175.328 -1.317 0.000 1.099 217 H CA 0.130 55.675 56.048 -0.838 0.000 1.323 217 H CB 0.447 29.890 29.762 -0.533 0.000 1.450 217 H HN 0.297 nan 8.280 nan 0.000 0.502 218 F N -0.000 119.682 119.950 -0.447 0.000 2.671 218 F HA 0.400 4.927 4.527 -0.000 0.000 0.373 218 F C 1.986 177.789 175.800 0.004 0.000 1.122 218 F CA -1.046 56.739 58.000 -0.359 0.000 1.082 218 F CB 0.588 39.607 39.000 0.031 0.000 1.399 218 F HN 0.324 nan 8.300 nan 0.000 0.509 219 R N -0.041 120.797 120.500 0.564 0.000 2.070 219 R HA -0.016 4.324 4.340 -0.000 0.000 0.233 219 R C 0.857 177.306 176.300 0.248 0.000 1.137 219 R CA 2.165 58.526 56.100 0.435 0.000 0.945 219 R CB -0.347 30.090 30.300 0.230 0.000 0.845 219 R HN 0.495 nan 8.270 nan 0.000 0.430 220 V N -2.751 117.269 119.914 0.177 0.000 3.078 220 V HA 0.349 4.469 4.120 -0.000 0.000 0.344 220 V C -0.666 175.262 176.094 -0.276 0.000 1.409 220 V CA -0.599 61.685 62.300 -0.027 0.000 1.146 220 V CB -0.120 31.630 31.823 -0.121 0.000 1.126 220 V HN 0.151 nan 8.190 nan 0.000 0.513 221 H N -0.530 118.698 119.070 0.263 0.000 2.977 221 H HA 0.870 5.427 4.556 0.000 0.000 0.350 221 H C -0.685 174.772 175.328 0.215 0.000 1.238 221 H CA -0.329 55.870 56.048 0.253 0.000 1.124 221 H CB 2.346 32.278 29.762 0.283 0.000 1.866 221 H HN 0.220 nan 8.280 nan 0.000 0.550 222 T N 0.980 115.673 114.554 0.231 0.000 2.952 222 T HA 0.319 4.669 4.350 -0.000 0.000 0.305 222 T C -0.826 173.809 174.700 -0.108 0.000 1.064 222 T CA -0.892 61.138 62.100 -0.118 0.000 1.008 222 T CB 1.823 70.570 68.868 -0.201 0.000 1.078 222 T HN 0.457 nan 8.240 nan 0.000 0.459 223 R N 3.031 123.326 120.500 -0.342 0.000 2.297 223 R HA 0.688 5.028 4.340 -0.000 0.000 0.308 223 R C -1.093 175.110 176.300 -0.162 0.000 1.029 223 R CA -0.493 55.512 56.100 -0.158 0.000 0.929 223 R CB 0.379 30.583 30.300 -0.159 0.000 1.046 223 R HN 0.557 nan 8.270 nan 0.000 0.461 224 L N 3.929 125.119 121.223 -0.056 0.000 2.341 224 L HA 0.622 4.962 4.340 -0.000 0.000 0.267 224 L C 0.007 176.899 176.870 0.036 0.000 1.009 224 L CA -1.096 53.735 54.840 -0.014 0.000 0.819 224 L CB 2.212 44.280 42.059 0.015 0.000 1.323 224 L HN 0.572 nan 8.230 nan 0.000 0.425 225 R N 1.889 122.422 120.500 0.055 0.000 2.637 225 R HA 0.796 5.136 4.340 -0.000 0.000 0.291 225 R C -1.509 174.870 176.300 0.133 0.000 0.963 225 R CA -0.872 55.286 56.100 0.096 0.000 0.901 225 R CB 2.132 32.476 30.300 0.072 0.000 1.160 225 R HN 0.346 nan 8.270 nan 0.000 0.457 226 L N 1.845 123.169 121.223 0.169 0.000 2.354 226 L HA 0.616 4.956 4.340 -0.000 0.000 0.264 226 L C -0.238 176.758 176.870 0.209 0.000 1.008 226 L CA -0.703 54.247 54.840 0.182 0.000 0.819 226 L CB 1.970 44.099 42.059 0.117 0.000 1.339 226 L HN 0.379 nan 8.230 nan 0.000 0.420 227 R N 1.809 122.431 120.500 0.203 0.000 2.574 227 R HA 0.688 5.028 4.340 -0.000 0.000 0.288 227 R C -1.511 174.908 176.300 0.199 0.000 1.004 227 R CA -0.758 55.466 56.100 0.207 0.000 0.895 227 R CB 2.151 32.554 30.300 0.170 0.000 1.191 227 R HN 0.467 nan 8.270 nan 0.000 0.444 228 L N 2.262 123.584 121.223 0.164 0.000 2.325 228 L HA 0.335 4.675 4.340 -0.000 0.000 0.279 228 L C 1.083 178.011 176.870 0.097 0.000 1.054 228 L CA -0.196 54.701 54.840 0.095 0.000 0.804 228 L CB 1.659 43.769 42.059 0.085 0.000 1.200 228 L HN 0.694 nan 8.230 nan 0.000 0.436 229 E N 0.351 120.588 120.200 0.062 0.000 2.389 229 E HA 0.042 4.392 4.350 -0.000 0.000 0.199 229 E C -0.048 176.577 176.600 0.042 0.000 0.978 229 E CA 0.329 56.772 56.400 0.072 0.000 0.912 229 E CB 0.841 30.591 29.700 0.084 0.000 0.907 229 E HN 0.777 nan 8.360 nan 0.000 0.494 230 T N -3.129 111.439 114.554 0.024 0.000 2.865 230 T HA 0.602 4.952 4.350 -0.000 0.000 0.294 230 T C 0.243 174.948 174.700 0.009 0.000 1.119 230 T CA -0.847 61.261 62.100 0.014 0.000 1.007 230 T CB 1.999 70.868 68.868 0.002 0.000 1.225 230 T HN -0.049 nan 8.240 nan 0.000 0.515 231 G N 1.181 109.989 108.800 0.013 0.000 4.956 231 G HA2 0.388 4.348 3.960 -0.000 0.000 0.290 231 G HA3 0.388 4.348 3.960 -0.000 0.000 0.290 231 G C 0.122 175.023 174.900 0.002 0.000 1.352 231 G CA -0.756 44.360 45.100 0.026 0.000 0.983 231 G HN 0.534 nan 8.290 nan 0.000 0.581 232 R N 0.339 120.813 120.500 -0.043 0.000 2.784 232 R HA 0.185 4.525 4.340 -0.000 0.000 0.266 232 R C 0.297 176.567 176.300 -0.050 0.000 1.044 232 R CA -0.149 55.915 56.100 -0.059 0.000 1.151 232 R CB -0.194 30.049 30.300 -0.095 0.000 1.037 232 R HN 0.174 nan 8.270 nan 0.000 0.478 233 T N 2.720 117.242 114.554 -0.052 0.000 2.871 233 T HA -0.002 4.348 4.350 -0.000 0.000 0.296 233 T C 0.559 175.265 174.700 0.010 0.000 0.998 233 T CA 0.387 62.459 62.100 -0.046 0.000 1.162 233 T CB -0.296 68.484 68.868 -0.146 0.000 0.947 233 T HN 0.637 nan 8.240 nan 0.000 0.536 234 H N -0.071 118.974 119.070 -0.042 0.000 2.958 234 H HA -0.244 4.312 4.556 -0.000 0.000 0.274 234 H C 1.741 176.947 175.328 -0.203 0.000 1.184 234 H CA 0.650 56.656 56.048 -0.069 0.000 1.143 234 H CB -0.709 29.066 29.762 0.022 0.000 1.297 234 H HN 0.743 nan 8.280 nan 0.000 0.356 235 Q N 1.053 120.782 119.800 -0.119 0.000 2.014 235 Q HA -0.164 4.176 4.340 -0.000 0.000 0.207 235 Q C 2.244 178.034 176.000 -0.350 0.000 0.993 235 Q CA 2.220 57.837 55.803 -0.312 0.000 0.850 235 Q CB -0.009 28.554 28.738 -0.293 0.000 0.916 235 Q HN 0.706 nan 8.270 nan 0.000 0.417 236 I N 0.112 120.514 120.570 -0.280 0.000 2.163 236 I HA -0.322 3.848 4.170 -0.000 0.000 0.243 236 I C 2.590 178.582 176.117 -0.208 0.000 1.085 236 I CA 1.471 62.625 61.300 -0.244 0.000 1.347 236 I CB -0.333 37.459 38.000 -0.346 0.000 1.044 236 I HN 0.228 nan 8.210 nan 0.000 0.408 237 R N 0.088 120.443 120.500 -0.243 0.000 2.083 237 R HA -0.167 4.173 4.340 -0.000 0.000 0.237 237 R C 2.364 178.357 176.300 -0.513 0.000 1.137 237 R CA 1.591 57.504 56.100 -0.311 0.000 0.951 237 R CB -0.740 29.393 30.300 -0.279 0.000 0.851 237 R HN 0.271 nan 8.270 nan 0.000 0.434 238 V N 0.536 120.101 119.914 -0.581 0.000 2.379 238 V HA -0.190 3.930 4.120 -0.000 0.000 0.245 238 V C 1.915 177.942 176.094 -0.110 0.000 1.044 238 V CA 1.787 63.780 62.300 -0.513 0.000 1.036 238 V CB -0.356 31.241 31.823 -0.376 0.000 0.664 238 V HN 0.324 nan 8.190 nan 0.000 0.453 239 H N -0.633 118.336 119.070 -0.167 0.000 2.352 239 H HA -0.090 4.466 4.556 0.000 0.000 0.299 239 H C 2.302 177.589 175.328 -0.068 0.000 1.097 239 H CA 2.139 58.135 56.048 -0.087 0.000 1.311 239 H CB -0.376 29.328 29.762 -0.097 0.000 1.377 239 H HN 0.302 nan 8.280 nan 0.000 0.504 240 M N -0.185 119.409 119.600 -0.010 0.000 2.132 240 M HA -0.021 4.459 4.480 -0.000 0.000 0.263 240 M C 2.581 178.863 176.300 -0.030 0.000 1.065 240 M CA 1.234 56.491 55.300 -0.071 0.000 1.122 240 M CB -1.154 31.390 32.600 -0.093 0.000 1.365 240 M HN 0.264 nan 8.290 nan 0.000 0.411 241 A N -0.884 121.912 122.820 -0.039 0.000 1.908 241 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 241 A C 2.030 179.635 177.584 0.036 0.000 1.181 241 A CA 2.330 54.368 52.037 0.002 0.000 0.627 241 A CB -1.217 17.791 19.000 0.014 0.000 0.818 241 A HN 0.612 nan 8.150 nan 0.000 0.445 242 H N 0.796 119.854 119.070 -0.021 0.000 2.353 242 H HA -0.113 4.443 4.556 0.000 0.000 0.298 242 H C 1.562 176.876 175.328 -0.024 0.000 1.103 242 H CA 1.962 58.010 56.048 -0.000 0.000 1.293 242 H CB -0.315 29.458 29.762 0.018 0.000 1.372 242 H HN 0.579 nan 8.280 nan 0.000 0.501 243 I N -1.379 119.135 120.570 -0.093 0.000 3.735 243 I HA 0.157 4.327 4.170 -0.000 0.000 0.310 243 I C 0.381 176.412 176.117 -0.143 0.000 1.270 243 I CA 0.778 62.007 61.300 -0.119 0.000 1.207 243 I CB -0.390 37.600 38.000 -0.016 0.000 1.013 243 I HN 0.413 nan 8.210 nan 0.000 0.452 244 T N -1.663 112.771 114.554 -0.200 0.000 4.743 244 T HA -0.246 4.104 4.350 -0.000 0.000 0.303 244 T C -0.155 174.177 174.700 -0.613 0.000 1.251 244 T CA 1.156 63.065 62.100 -0.318 0.000 2.422 244 T CB -3.066 65.624 68.868 -0.296 0.000 1.789 244 T HN 0.751 nan 8.240 nan 0.000 0.988 245 H N 1.136 120.175 119.070 -0.052 0.000 2.386 245 H HA 0.370 4.926 4.556 -0.000 0.000 0.232 245 H C -2.634 172.672 175.328 -0.037 0.000 1.416 245 H CA -1.390 54.629 56.048 -0.049 0.000 1.285 245 H CB 1.165 30.872 29.762 -0.092 0.000 1.625 245 H HN 0.451 nan 8.280 nan 0.000 0.521 246 P HA 0.008 nan 4.420 nan 0.000 0.269 246 P C 0.555 177.897 177.300 0.070 0.000 1.215 246 P CA -0.251 62.879 63.100 0.049 0.000 0.780 246 P CB 1.608 33.354 31.700 0.077 0.000 0.898 247 L N 1.570 122.827 121.223 0.057 0.000 2.453 247 L HA 0.091 4.431 4.340 -0.000 0.000 0.272 247 L C 0.776 177.693 176.870 0.078 0.000 1.182 247 L CA -0.658 54.217 54.840 0.059 0.000 0.858 247 L CB 0.155 42.240 42.059 0.044 0.000 1.120 247 L HN 0.154 nan 8.230 nan 0.000 0.474 248 V N 3.171 123.118 119.914 0.055 0.000 2.644 248 V HA 0.005 4.125 4.120 -0.000 0.000 0.305 248 V C 1.333 177.481 176.094 0.091 0.000 1.053 248 V CA 1.618 63.931 62.300 0.022 0.000 1.186 248 V CB 0.419 32.136 31.823 -0.176 0.000 0.895 248 V HN 1.154 nan 8.190 nan 0.000 0.490 249 G N 3.435 112.325 108.800 0.150 0.000 2.184 249 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.264 249 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.264 249 G C 0.200 175.191 174.900 0.151 0.000 0.975 249 G CA 0.274 45.519 45.100 0.243 0.000 0.642 249 G HN 0.834 nan 8.290 nan 0.000 0.536 250 D N 1.177 121.646 120.400 0.116 0.000 2.401 250 D HA 0.276 4.916 4.640 -0.000 0.000 0.254 250 D C -0.284 176.034 176.300 0.029 0.000 1.192 250 D CA -1.125 52.923 54.000 0.080 0.000 0.885 250 D CB 1.327 42.196 40.800 0.114 0.000 1.147 250 D HN 0.241 nan 8.370 nan 0.000 0.478 251 P HA -0.016 nan 4.420 nan 0.000 0.245 251 P C 1.036 178.265 177.300 -0.119 0.000 1.206 251 P CA 0.124 63.194 63.100 -0.049 0.000 0.781 251 P CB 0.812 32.481 31.700 -0.053 0.000 0.994 252 V N -1.825 117.946 119.914 -0.237 0.000 2.806 252 V HA 0.011 4.130 4.120 -0.000 0.000 0.239 252 V C 1.881 177.614 176.094 -0.603 0.000 1.113 252 V CA 1.136 63.103 62.300 -0.555 0.000 1.137 252 V CB -0.806 30.444 31.823 -0.955 0.000 0.865 252 V HN -0.086 nan 8.190 nan 0.000 0.482 253 Y N 0.874 121.092 120.300 -0.136 0.000 2.481 253 Y HA 0.540 5.089 4.550 -0.000 0.000 0.258 253 Y C 1.595 177.496 175.900 0.002 0.000 1.103 253 Y CA 0.091 58.157 58.100 -0.056 0.000 1.287 253 Y CB -0.217 38.211 38.460 -0.054 0.000 1.108 253 Y HN 0.253 nan 8.280 nan 0.000 0.529 254 G N -0.033 108.838 108.800 0.117 0.000 2.504 254 G HA2 0.484 4.444 3.960 -0.000 0.000 0.288 254 G HA3 0.484 4.444 3.960 -0.000 0.000 0.288 254 G C 0.236 175.176 174.900 0.066 0.000 1.182 254 G CA 0.063 45.219 45.100 0.094 0.000 0.894 254 G HN 0.293 nan 8.290 nan 0.000 0.521 255 G N -1.064 107.774 108.800 0.063 0.000 2.828 255 G HA2 0.512 4.472 3.960 -0.000 0.000 0.244 255 G HA3 0.512 4.472 3.960 -0.000 0.000 0.244 255 G C -0.038 174.894 174.900 0.053 0.000 1.365 255 G CA -1.008 44.122 45.100 0.051 0.000 1.041 255 G HN 0.697 nan 8.290 nan 0.000 0.560 256 R N 0.525 121.053 120.500 0.046 0.000 2.585 256 R HA 0.221 4.561 4.340 -0.000 0.000 0.275 256 R C -2.014 174.327 176.300 0.068 0.000 1.018 256 R CA -0.633 55.497 56.100 0.050 0.000 1.072 256 R CB -0.048 30.277 30.300 0.040 0.000 0.953 256 R HN 0.166 nan 8.270 nan 0.000 0.419 257 P HA -0.033 nan 4.420 nan 0.000 0.264 257 P C -1.160 176.208 177.300 0.114 0.000 1.183 257 P CA 0.341 63.511 63.100 0.117 0.000 0.763 257 P CB 0.481 32.250 31.700 0.115 0.000 0.807 258 R N 3.979 124.559 120.500 0.133 0.000 2.352 258 R HA 0.370 4.710 4.340 -0.000 0.000 0.304 258 R C -2.593 173.791 176.300 0.139 0.000 1.104 258 R CA -1.898 54.258 56.100 0.094 0.000 0.991 258 R CB 0.791 31.116 30.300 0.042 0.000 1.140 258 R HN 0.315 nan 8.270 nan 0.000 0.540 259 P HA 0.234 nan 4.420 nan 0.000 0.274 259 P C -2.515 174.797 177.300 0.021 0.000 1.231 259 P CA -1.210 62.007 63.100 0.195 0.000 0.790 259 P CB 0.402 32.200 31.700 0.163 0.000 0.951 260 P HA 0.153 nan 4.420 nan 0.000 0.274 260 P C -0.458 176.737 177.300 -0.175 0.000 1.256 260 P CA -0.510 62.504 63.100 -0.144 0.000 0.795 260 P CB 0.698 32.279 31.700 -0.199 0.000 1.038 261 K N 0.283 120.595 120.400 -0.146 0.000 2.447 261 K HA 0.227 4.547 4.320 -0.000 0.000 0.281 261 K C 0.990 177.505 176.600 -0.142 0.000 1.031 261 K CA 0.906 57.122 56.287 -0.119 0.000 1.019 261 K CB -0.865 31.581 32.500 -0.089 0.000 0.918 261 K HN 0.798 nan 8.250 nan 0.000 0.476 262 G N 2.159 110.890 108.800 -0.114 0.000 2.143 262 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.248 262 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.248 262 G C 0.154 174.965 174.900 -0.147 0.000 0.991 262 G CA 0.070 45.109 45.100 -0.102 0.000 0.689 262 G HN 0.945 nan 8.290 nan 0.000 0.522 263 A N 0.484 123.162 122.820 -0.236 0.000 2.540 263 A HA 0.582 4.902 4.320 -0.000 0.000 0.239 263 A C 1.334 178.835 177.584 -0.137 0.000 1.061 263 A CA 1.081 52.897 52.037 -0.368 0.000 0.758 263 A CB 0.113 18.767 19.000 -0.578 0.000 0.991 263 A HN 2.159 nan 8.150 nan 0.000 0.502 264 S N 1.788 117.452 115.700 -0.061 0.000 2.572 264 S HA 0.019 4.489 4.470 -0.000 0.000 0.267 264 S C 0.815 175.466 174.600 0.083 0.000 1.361 264 S CA 0.676 58.898 58.200 0.038 0.000 1.009 264 S CB 0.368 63.616 63.200 0.081 0.000 0.888 264 S HN 0.737 nan 8.310 nan 0.000 0.553 265 E N 1.161 121.402 120.200 0.068 0.000 2.077 265 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 265 E C 2.384 179.038 176.600 0.091 0.000 0.989 265 E CA 1.305 57.747 56.400 0.070 0.000 0.800 265 E CB -0.504 29.225 29.700 0.047 0.000 0.746 265 E HN 0.815 nan 8.360 nan 0.000 0.452 266 A N 0.650 123.526 122.820 0.094 0.000 1.933 266 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 266 A C 1.946 179.594 177.584 0.107 0.000 1.175 266 A CA 1.057 53.143 52.037 0.082 0.000 0.628 266 A CB -0.655 18.386 19.000 0.067 0.000 0.814 266 A HN 0.341 nan 8.150 nan 0.000 0.444 267 F N 0.663 120.609 119.950 -0.007 0.000 2.075 267 F HA -0.133 4.394 4.527 -0.000 0.000 0.297 267 F C 1.985 177.777 175.800 -0.013 0.000 1.113 267 F CA 1.666 59.653 58.000 -0.022 0.000 1.218 267 F CB -0.318 38.674 39.000 -0.014 0.000 0.984 267 F HN 0.174 nan 8.300 nan 0.000 0.472 268 I N -0.825 119.966 120.570 0.368 0.000 2.226 268 I HA -0.330 3.840 4.170 -0.000 0.000 0.245 268 I C 2.735 178.923 176.117 0.119 0.000 1.100 268 I CA 1.560 63.008 61.300 0.246 0.000 1.374 268 I CB -0.801 37.292 38.000 0.156 0.000 1.057 268 I HN 0.210 nan 8.210 nan 0.000 0.413 269 S N 0.141 115.891 115.700 0.084 0.000 2.356 269 S HA -0.195 4.274 4.470 -0.000 0.000 0.223 269 S C 2.100 176.712 174.600 0.020 0.000 1.032 269 S CA 2.306 60.534 58.200 0.045 0.000 1.005 269 S CB -0.339 62.884 63.200 0.038 0.000 0.867 269 S HN 0.431 nan 8.310 nan 0.000 0.449 270 T N 2.545 117.092 114.554 -0.012 0.000 2.746 270 T HA -0.058 4.292 4.350 -0.000 0.000 0.267 270 T C 1.703 176.378 174.700 -0.042 0.000 1.039 270 T CA 1.406 63.480 62.100 -0.043 0.000 1.142 270 T CB -0.486 68.308 68.868 -0.123 0.000 0.866 270 T HN 0.277 nan 8.240 nan 0.000 0.444 271 L N 1.120 122.276 121.223 -0.111 0.000 2.056 271 L HA 0.037 4.377 4.340 -0.000 0.000 0.207 271 L C 2.464 179.353 176.870 0.033 0.000 1.078 271 L CA 1.660 56.441 54.840 -0.098 0.000 0.749 271 L CB -0.414 41.581 42.059 -0.107 0.000 0.901 271 L HN 0.065 nan 8.230 nan 0.000 0.433 272 R N -0.680 119.849 120.500 0.049 0.000 2.092 272 R HA -0.121 4.219 4.340 -0.000 0.000 0.231 272 R C 2.187 178.518 176.300 0.053 0.000 1.119 272 R CA 1.320 57.455 56.100 0.058 0.000 0.970 272 R CB -0.197 30.134 30.300 0.052 0.000 0.864 272 R HN 0.343 nan 8.270 nan 0.000 0.440 273 K N -0.179 120.249 120.400 0.046 0.000 2.288 273 K HA -0.047 4.273 4.320 -0.000 0.000 0.201 273 K C 0.251 176.862 176.600 0.018 0.000 1.048 273 K CA 0.264 56.565 56.287 0.022 0.000 0.956 273 K CB 0.009 32.513 32.500 0.007 0.000 0.746 273 K HN -0.030 nan 8.250 nan 0.000 0.461 274 F N 3.139 123.055 119.950 -0.057 0.000 2.518 274 F HA -0.079 4.448 4.527 -0.000 0.000 0.375 274 F C 0.628 176.404 175.800 -0.040 0.000 1.097 274 F CA 0.013 57.977 58.000 -0.061 0.000 1.108 274 F CB 0.310 39.255 39.000 -0.091 0.000 1.078 274 F HN 0.114 nan 8.300 nan 0.000 0.564 275 D N 5.378 125.617 120.400 -0.268 0.000 2.593 275 D HA 0.101 4.741 4.640 -0.000 0.000 0.241 275 D C -0.140 176.078 176.300 -0.137 0.000 1.257 275 D CA -0.373 53.550 54.000 -0.128 0.000 0.828 275 D CB 0.033 40.764 40.800 -0.115 0.000 1.049 275 D HN 0.601 nan 8.370 nan 0.000 0.490 276 R N -0.615 119.793 120.500 -0.154 0.000 2.774 276 R HA 0.295 4.635 4.340 -0.000 0.000 0.272 276 R C -0.407 175.991 176.300 0.164 0.000 1.000 276 R CA -0.950 55.124 56.100 -0.044 0.000 0.906 276 R CB 0.816 31.047 30.300 -0.115 0.000 1.227 276 R HN -0.120 nan 8.270 nan 0.000 0.468 277 Q N 1.253 121.134 119.800 0.135 0.000 2.283 277 Q HA 0.049 4.389 4.340 -0.000 0.000 0.301 277 Q C -0.422 175.757 176.000 0.298 0.000 1.063 277 Q CA 0.641 56.549 55.803 0.174 0.000 0.952 277 Q CB 0.492 29.283 28.738 0.088 0.000 1.166 277 Q HN 0.645 nan 8.270 nan 0.000 0.381 278 A N 4.980 127.966 122.820 0.276 0.000 2.906 278 A HA 0.381 4.701 4.320 -0.000 0.000 0.289 278 A C -0.614 177.060 177.584 0.150 0.000 1.675 278 A CA -0.439 51.711 52.037 0.189 0.000 1.372 278 A CB -0.520 18.346 19.000 -0.223 0.000 1.091 278 A HN 0.605 nan 8.150 nan 0.000 0.579 279 L N 2.300 123.653 121.223 0.217 0.000 2.505 279 L HA 0.465 4.805 4.340 -0.000 0.000 0.266 279 L C -1.077 175.981 176.870 0.313 0.000 0.954 279 L CA -0.138 54.837 54.840 0.225 0.000 0.852 279 L CB 1.739 43.894 42.059 0.160 0.000 1.282 279 L HN 0.648 nan 8.230 nan 0.000 0.403 280 H N 4.038 123.245 119.070 0.227 0.000 2.856 280 H HA 0.706 5.261 4.556 -0.000 0.000 0.355 280 H C -1.371 173.988 175.328 0.052 0.000 1.079 280 H CA -0.412 55.719 56.048 0.138 0.000 1.240 280 H CB 2.174 31.992 29.762 0.094 0.000 1.701 280 H HN 0.867 nan 8.280 nan 0.000 0.527 281 A N 4.013 126.456 122.820 -0.629 0.000 2.376 281 A HA 0.169 4.489 4.320 -0.000 0.000 0.298 281 A C 1.030 178.172 177.584 -0.737 0.000 1.271 281 A CA 0.131 51.633 52.037 -0.892 0.000 0.926 281 A CB 0.255 18.772 19.000 -0.805 0.000 1.141 281 A HN 0.819 nan 8.150 nan 0.000 0.539 282 T N 2.125 116.431 114.554 -0.414 0.000 3.040 282 T HA 0.241 4.590 4.350 -0.000 0.000 0.252 282 T C 0.555 175.227 174.700 -0.047 0.000 1.064 282 T CA 0.684 62.709 62.100 -0.125 0.000 1.110 282 T CB -0.272 68.678 68.868 0.137 0.000 0.921 282 T HN 0.652 nan 8.240 nan 0.000 0.480 283 M N 1.537 121.058 119.600 -0.132 0.000 2.371 283 M HA 0.537 5.017 4.480 -0.000 0.000 0.287 283 M C -2.510 173.682 176.300 -0.180 0.000 1.149 283 M CA -0.907 54.277 55.300 -0.193 0.000 0.929 283 M CB 2.046 34.557 32.600 -0.147 0.000 1.683 283 M HN 0.095 nan 8.290 nan 0.000 0.470 284 L N 4.421 125.554 121.223 -0.151 0.000 2.385 284 L HA 0.680 5.020 4.340 -0.000 0.000 0.273 284 L C -1.004 175.829 176.870 -0.061 0.000 0.990 284 L CA -0.127 54.677 54.840 -0.060 0.000 0.821 284 L CB 1.839 43.925 42.059 0.046 0.000 1.279 284 L HN 0.847 nan 8.230 nan 0.000 0.412 285 R N 4.712 125.150 120.500 -0.103 0.000 2.538 285 R HA 0.819 5.159 4.340 -0.000 0.000 0.292 285 R C -2.043 174.145 176.300 -0.187 0.000 1.008 285 R CA -0.565 55.419 56.100 -0.193 0.000 0.896 285 R CB 1.423 31.587 30.300 -0.226 0.000 1.187 285 R HN 0.592 nan 8.270 nan 0.000 0.440 286 L N 0.384 121.471 121.223 -0.227 0.000 2.568 286 L HA 0.559 4.899 4.340 -0.000 0.000 0.257 286 L C -1.638 175.035 176.870 -0.328 0.000 1.024 286 L CA -1.116 53.593 54.840 -0.218 0.000 0.854 286 L CB 0.732 42.787 42.059 -0.007 0.000 1.460 286 L HN 0.318 nan 8.230 nan 0.000 0.409 287 Y N 0.143 120.456 120.300 0.022 0.000 2.436 287 Y HA 0.352 4.902 4.550 -0.000 0.000 0.343 287 Y C 0.606 176.561 175.900 0.092 0.000 1.008 287 Y CA 0.108 58.236 58.100 0.046 0.000 1.241 287 Y CB -0.176 38.304 38.460 0.034 0.000 1.153 287 Y HN 0.710 nan 8.280 nan 0.000 0.521 288 H N 6.422 125.593 119.070 0.170 0.000 3.140 288 H HA -0.035 4.521 4.556 -0.000 0.000 0.316 288 H C -1.417 173.999 175.328 0.147 0.000 0.986 288 H CA -0.831 55.312 56.048 0.158 0.000 1.397 288 H CB 1.023 30.870 29.762 0.142 0.000 1.377 288 H HN 0.431 nan 8.280 nan 0.000 0.585 289 P HA -0.156 nan 4.420 nan 0.000 0.226 289 P C 0.635 178.026 177.300 0.152 0.000 1.153 289 P CA 1.011 64.135 63.100 0.040 0.000 0.777 289 P CB 0.519 32.194 31.700 -0.041 0.000 0.794 290 I N -0.126 120.666 120.570 0.370 0.000 3.132 290 I HA -0.021 4.149 4.170 -0.000 0.000 0.255 290 I C 2.295 178.555 176.117 0.239 0.000 1.118 290 I CA 1.352 62.834 61.300 0.304 0.000 1.463 290 I CB -1.735 36.444 38.000 0.298 0.000 1.356 290 I HN 0.021 nan 8.210 nan 0.000 0.463 291 S N 1.009 116.862 115.700 0.254 0.000 2.562 291 S HA 0.072 4.542 4.470 -0.000 0.000 0.221 291 S C 1.815 176.482 174.600 0.112 0.000 0.975 291 S CA 0.578 58.822 58.200 0.074 0.000 0.918 291 S CB -0.506 62.633 63.200 -0.102 0.000 0.772 291 S HN 0.611 nan 8.310 nan 0.000 0.531 292 G N 1.342 110.257 108.800 0.192 0.000 2.280 292 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.282 292 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.282 292 G C 0.096 175.120 174.900 0.207 0.000 1.000 292 G CA 0.810 46.017 45.100 0.178 0.000 0.751 292 G HN 0.663 nan 8.290 nan 0.000 0.515 293 I N 0.488 121.166 120.570 0.179 0.000 2.496 293 I HA 0.151 4.321 4.170 -0.000 0.000 0.285 293 I C 0.993 177.205 176.117 0.157 0.000 1.080 293 I CA -0.285 61.095 61.300 0.134 0.000 1.404 293 I CB 0.955 38.979 38.000 0.041 0.000 1.403 293 I HN 0.165 nan 8.210 nan 0.000 0.539 294 E N 7.334 127.613 120.200 0.131 0.000 2.376 294 E HA 0.233 4.583 4.350 -0.000 0.000 0.266 294 E C -0.901 175.572 176.600 -0.211 0.000 1.009 294 E CA 0.043 56.392 56.400 -0.086 0.000 0.902 294 E CB 0.635 30.259 29.700 -0.127 0.000 0.972 294 E HN 0.434 nan 8.360 nan 0.000 0.439 295 M N 3.225 122.609 119.600 -0.361 0.000 2.572 295 M HA 0.370 4.850 4.480 -0.000 0.000 0.299 295 M C -0.806 174.971 176.300 -0.871 0.000 1.205 295 M CA -0.714 54.186 55.300 -0.666 0.000 0.876 295 M CB 2.440 34.567 32.600 -0.789 0.000 1.728 295 M HN 0.448 nan 8.290 nan 0.000 0.458 296 E N 1.430 120.979 120.200 -1.085 0.000 2.290 296 E HA 0.490 4.840 4.350 -0.000 0.000 0.274 296 E C -2.109 173.909 176.600 -0.970 0.000 0.889 296 E CA -0.531 55.378 56.400 -0.819 0.000 0.760 296 E CB 2.200 31.632 29.700 -0.446 0.000 1.206 296 E HN 0.543 nan 8.360 nan 0.000 0.419 297 W N 1.854 122.956 121.300 -0.331 0.000 2.864 297 W HA 0.405 5.065 4.660 -0.000 0.000 0.343 297 W C -0.533 175.695 176.519 -0.485 0.000 1.109 297 W CA -0.675 56.513 57.345 -0.262 0.000 1.192 297 W CB 1.740 31.102 29.460 -0.164 0.000 1.426 297 W HN 0.647 nan 8.180 nan 0.000 0.529 298 H N 0.167 119.350 119.070 0.188 0.000 2.600 298 H HA 0.565 5.120 4.556 -0.000 0.000 0.357 298 H C -0.525 174.876 175.328 0.121 0.000 1.106 298 H CA -0.556 55.558 56.048 0.109 0.000 1.193 298 H CB 1.909 31.713 29.762 0.070 0.000 1.594 298 H HN 0.385 nan 8.280 nan 0.000 0.526 299 A N 4.103 127.052 122.820 0.215 0.000 2.271 299 A HA 0.517 4.837 4.320 -0.000 0.000 0.317 299 A C -2.626 175.160 177.584 0.335 0.000 1.245 299 A CA -1.773 50.406 52.037 0.237 0.000 0.857 299 A CB 0.249 19.360 19.000 0.185 0.000 1.175 299 A HN 0.439 nan 8.150 nan 0.000 0.512 300 P HA 0.116 nan 4.420 nan 0.000 0.267 300 P C -0.352 176.914 177.300 -0.056 0.000 1.200 300 P CA 0.105 63.257 63.100 0.087 0.000 0.772 300 P CB 0.272 31.995 31.700 0.040 0.000 0.855 301 I N 4.903 125.397 120.570 -0.126 0.000 2.741 301 I HA 0.016 4.186 4.170 -0.000 0.000 0.288 301 I C -1.503 174.450 176.117 -0.273 0.000 1.192 301 I CA -1.017 60.078 61.300 -0.341 0.000 1.426 301 I CB -0.438 37.479 38.000 -0.138 0.000 1.367 301 I HN 0.300 nan 8.210 nan 0.000 0.563 302 P HA -0.007 nan 4.420 nan 0.000 0.272 302 P C 0.109 177.367 177.300 -0.070 0.000 1.230 302 P CA -0.355 62.654 63.100 -0.151 0.000 0.788 302 P CB 0.716 32.350 31.700 -0.110 0.000 0.949 303 Q N 2.108 121.885 119.800 -0.038 0.000 2.112 303 Q HA -0.249 4.091 4.340 -0.000 0.000 0.206 303 Q C 1.423 177.431 176.000 0.013 0.000 0.987 303 Q CA 2.589 58.382 55.803 -0.016 0.000 0.858 303 Q CB -0.977 27.752 28.738 -0.016 0.000 0.905 303 Q HN 0.582 nan 8.270 nan 0.000 0.420 304 D N -0.575 119.843 120.400 0.030 0.000 2.116 304 D HA -0.245 4.395 4.640 -0.000 0.000 0.193 304 D C 1.737 178.217 176.300 0.299 0.000 0.998 304 D CA 1.946 56.018 54.000 0.119 0.000 0.836 304 D CB -0.616 40.169 40.800 -0.023 0.000 0.951 304 D HN 0.426 nan 8.370 nan 0.000 0.449 305 M N -0.060 119.671 119.600 0.219 0.000 2.200 305 M HA -0.053 4.427 4.480 -0.000 0.000 0.265 305 M C 2.404 178.692 176.300 -0.020 0.000 1.066 305 M CA 0.570 55.927 55.300 0.094 0.000 1.127 305 M CB 0.074 32.711 32.600 0.060 0.000 1.379 305 M HN -0.058 nan 8.290 nan 0.000 0.420 306 V N 0.990 120.896 119.914 -0.014 0.000 2.231 306 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 306 V C 2.036 178.105 176.094 -0.041 0.000 1.054 306 V CA 2.202 64.486 62.300 -0.027 0.000 1.015 306 V CB -0.854 30.956 31.823 -0.022 0.000 0.638 306 V HN 0.502 nan 8.190 nan 0.000 0.444 307 E N -0.209 119.976 120.200 -0.025 0.000 2.058 307 E HA -0.284 4.066 4.350 -0.000 0.000 0.194 307 E C 2.133 178.661 176.600 -0.120 0.000 0.997 307 E CA 1.588 57.961 56.400 -0.046 0.000 0.801 307 E CB -0.341 29.351 29.700 -0.015 0.000 0.746 307 E HN 0.443 nan 8.360 nan 0.000 0.450 308 L N 1.112 122.245 121.223 -0.150 0.000 1.989 308 L HA -0.194 4.146 4.340 -0.000 0.000 0.211 308 L C 2.157 178.775 176.870 -0.421 0.000 1.071 308 L CA 1.641 56.274 54.840 -0.345 0.000 0.749 308 L CB -0.233 41.507 42.059 -0.533 0.000 0.890 308 L HN 0.113 nan 8.230 nan 0.000 0.431 309 I N -0.699 119.695 120.570 -0.294 0.000 2.226 309 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 309 I C 2.398 178.373 176.117 -0.236 0.000 1.100 309 I CA 1.439 62.583 61.300 -0.261 0.000 1.374 309 I CB -0.368 37.617 38.000 -0.024 0.000 1.057 309 I HN 0.349 nan 8.210 nan 0.000 0.413 310 E N 0.041 120.161 120.200 -0.133 0.000 2.110 310 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 310 E C 2.312 178.859 176.600 -0.088 0.000 0.988 310 E CA 1.199 57.560 56.400 -0.064 0.000 0.804 310 E CB -0.124 29.559 29.700 -0.027 0.000 0.745 310 E HN 0.309 nan 8.360 nan 0.000 0.458 311 V N 0.995 120.808 119.914 -0.169 0.000 2.358 311 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 311 V C 2.063 178.069 176.094 -0.147 0.000 1.047 311 V CA 1.633 63.842 62.300 -0.153 0.000 1.035 311 V CB -0.167 31.521 31.823 -0.225 0.000 0.658 311 V HN 0.298 nan 8.190 nan 0.000 0.452 312 M N -0.778 118.548 119.600 -0.456 0.000 2.175 312 M HA -0.150 4.330 4.480 -0.000 0.000 0.264 312 M C 2.363 178.538 176.300 -0.208 0.000 1.063 312 M CA 2.105 57.106 55.300 -0.497 0.000 1.119 312 M CB -0.469 31.279 32.600 -1.420 0.000 1.377 312 M HN 0.266 nan 8.290 nan 0.000 0.415 313 R N 0.606 121.019 120.500 -0.145 0.000 2.066 313 R HA -0.104 4.236 4.340 -0.000 0.000 0.232 313 R C 2.176 178.647 176.300 0.285 0.000 1.131 313 R CA 1.608 57.886 56.100 0.297 0.000 0.955 313 R CB -0.260 30.206 30.300 0.277 0.000 0.851 313 R HN 0.323 nan 8.270 nan 0.000 0.432 314 A N 0.886 123.811 122.820 0.174 0.000 1.902 314 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 314 A C 1.810 179.515 177.584 0.203 0.000 1.181 314 A CA 1.997 54.135 52.037 0.167 0.000 0.623 314 A CB -0.835 18.235 19.000 0.117 0.000 0.818 314 A HN 0.625 nan 8.150 nan 0.000 0.443 315 D N -1.585 118.965 120.400 0.250 0.000 2.104 315 D HA -0.216 4.424 4.640 -0.000 0.000 0.194 315 D C 1.664 178.135 176.300 0.285 0.000 0.994 315 D CA 1.715 55.863 54.000 0.246 0.000 0.830 315 D CB -0.232 40.757 40.800 0.315 0.000 0.959 315 D HN 0.369 nan 8.370 nan 0.000 0.452 316 F N 1.188 121.273 119.950 0.225 0.000 2.102 316 F HA -0.053 4.474 4.527 -0.001 0.000 0.298 316 F C 2.165 178.091 175.800 0.209 0.000 1.105 316 F CA 1.533 59.683 58.000 0.251 0.000 1.239 316 F CB -0.288 38.924 39.000 0.354 0.000 0.991 316 F HN -0.011 nan 8.300 nan 0.000 0.474 317 E N 0.069 120.422 120.200 0.256 0.000 2.031 317 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 317 E C 2.100 178.720 176.600 0.033 0.000 0.994 317 E CA 1.778 58.239 56.400 0.102 0.000 0.800 317 E CB -0.291 29.507 29.700 0.164 0.000 0.752 317 E HN 0.533 nan 8.360 nan 0.000 0.447 318 E N -0.072 120.175 120.200 0.079 0.000 2.097 318 E HA -0.246 4.104 4.350 -0.000 0.000 0.196 318 E C 2.130 178.736 176.600 0.011 0.000 1.000 318 E CA 1.231 57.661 56.400 0.049 0.000 0.804 318 E CB -0.224 29.517 29.700 0.068 0.000 0.740 318 E HN 0.366 nan 8.360 nan 0.000 0.454 319 H N 0.650 119.677 119.070 -0.072 0.000 2.457 319 H HA -0.019 4.537 4.556 -0.000 0.000 0.294 319 H C 0.924 176.161 175.328 -0.151 0.000 1.064 319 H CA 0.814 56.796 56.048 -0.109 0.000 1.330 319 H CB 0.361 30.066 29.762 -0.096 0.000 1.395 319 H HN -0.129 nan 8.280 nan 0.000 0.541 320 K N 1.782 122.019 120.400 -0.273 0.000 2.668 320 K HA 0.058 4.378 4.320 -0.000 0.000 0.204 320 K C -0.572 175.890 176.600 -0.230 0.000 1.016 320 K CA 0.279 56.378 56.287 -0.314 0.000 1.131 320 K CB -0.223 32.103 32.500 -0.291 0.000 0.891 320 K HN 0.499 nan 8.250 nan 0.000 0.499 321 D N -0.691 119.571 120.400 -0.230 0.000 2.609 321 D HA 0.088 4.728 4.640 -0.000 0.000 0.239 321 D C -0.092 176.090 176.300 -0.197 0.000 1.229 321 D CA -0.434 53.470 54.000 -0.161 0.000 0.808 321 D CB 1.237 41.992 40.800 -0.075 0.000 1.448 321 D HN -0.206 nan 8.370 nan 0.000 0.433 322 E N -0.160 119.940 120.200 -0.167 0.000 2.526 322 E HA 0.039 4.389 4.350 -0.000 0.000 0.198 322 E C 0.707 177.143 176.600 -0.273 0.000 1.091 322 E CA -0.010 56.273 56.400 -0.195 0.000 0.880 322 E CB 0.190 29.796 29.700 -0.157 0.000 0.873 322 E HN 0.109 nan 8.360 nan 0.000 0.527 323 V N 1.387 121.150 119.914 -0.251 0.000 2.434 323 V HA 0.252 4.372 4.120 -0.000 0.000 0.281 323 V C -0.497 175.350 176.094 -0.411 0.000 1.005 323 V CA 1.101 63.167 62.300 -0.390 0.000 1.089 323 V CB -0.296 31.476 31.823 -0.085 0.000 0.978 323 V HN 0.270 nan 8.190 nan 0.000 0.474 324 D N 6.310 126.305 120.400 -0.676 0.000 2.479 324 D HA 0.520 5.160 4.640 -0.000 0.000 0.246 324 D C -0.911 175.099 176.300 -0.482 0.000 1.336 324 D CA -0.520 53.236 54.000 -0.406 0.000 0.967 324 D CB 0.556 41.201 40.800 -0.258 0.000 1.275 324 D HN 0.732 nan 8.370 nan 0.000 0.577 325 W N 0.000 121.301 121.300 0.002 0.000 2.388 325 W HA 0.000 4.660 4.660 0.000 0.000 0.303 325 W CA 0.000 57.346 57.345 0.002 0.000 1.226 325 W CB 0.000 29.461 29.460 0.002 0.000 1.126 325 W HN 0.000 nan 8.180 nan 0.000 0.535