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 1fpx_1_A DATA FIRST_RESID 8 DATA SEQUENCE RKPSEIFKAQ ALLYKHIYAF IDSXSLKWAV EXNIPNIIQN HGKPISLSNL DATA SEQUENCE VSILQVPSSK IGNVRRLXRY LAHNGFFEII TKEEESYALT VASELLVRGS DATA SEQUENCE DLCLAPXVEC VLDPTLSGSY HELKKWIYEE DLTLFGVTLG SGFWDFLDKN DATA SEQUENCE PEYNTSFNDA XASDSKLINL ALRDCDFVFD GLESIVDVGG GTGTTAKIIC DATA SEQUENCE ETFPKLKCIV FDRPQVVENL SGSNNLTYVG GDXFTSIPNA DAVLLKYILH DATA SEQUENCE NWTDKDCLRI LKKCKEAVTN DGKRGKVTII DXVIDKKKDE NQVTQIKLLX DATA SEQUENCE DVNXACLNGK ERNEEEWKKL FIEAGFQHYK ISPLTGFLSL IEIYP 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.309 176.300 0.015 0.000 0.893 8 R CA 0.000 56.109 56.100 0.016 0.000 0.921 8 R CB 0.000 30.308 30.300 0.013 0.000 0.687 9 K N 3.644 124.055 120.400 0.018 0.000 2.047 9 K HA 0.656 4.981 4.320 0.009 0.000 0.244 9 K C -2.194 174.418 176.600 0.020 0.000 1.048 9 K CA -1.671 54.627 56.287 0.018 0.000 0.871 9 K CB 0.994 33.506 32.500 0.021 0.000 1.445 9 K HN 0.391 nan 8.250 nan 0.000 0.514 10 P HA 0.041 nan 4.420 nan 0.000 0.338 10 P C 0.249 177.572 177.300 0.037 0.000 1.308 10 P CA -0.255 62.860 63.100 0.025 0.000 0.753 10 P CB 0.279 31.993 31.700 0.023 0.000 1.579 11 S N -0.900 114.827 115.700 0.045 0.000 2.988 11 S HA -0.077 4.398 4.470 0.009 0.000 0.237 11 S C 0.995 175.654 174.600 0.100 0.000 0.989 11 S CA 0.286 58.533 58.200 0.077 0.000 1.054 11 S CB -1.468 61.782 63.200 0.084 0.000 0.818 11 S HN 0.411 nan 8.310 nan 0.000 0.526 12 E N -0.326 119.914 120.200 0.067 0.000 2.479 12 E HA 0.105 4.460 4.350 0.009 0.000 0.193 12 E C 1.390 178.028 176.600 0.062 0.000 1.049 12 E CA -0.244 56.188 56.400 0.053 0.000 0.870 12 E CB 0.020 29.740 29.700 0.032 0.000 0.944 12 E HN 0.466 nan 8.360 nan 0.000 0.492 13 I N 0.866 121.484 120.570 0.081 0.000 2.353 13 I HA -0.162 4.013 4.170 0.009 0.000 0.248 13 I C 2.024 178.224 176.117 0.138 0.000 1.119 13 I CA 0.880 62.229 61.300 0.081 0.000 1.417 13 I CB -0.770 37.267 38.000 0.062 0.000 1.078 13 I HN 0.181 nan 8.210 nan 0.000 0.421 14 F N 3.131 123.061 119.950 -0.032 0.000 2.134 14 F HA -0.269 4.263 4.527 0.009 0.000 0.299 14 F C 2.364 178.132 175.800 -0.054 0.000 1.097 14 F CA 1.989 59.957 58.000 -0.054 0.000 1.264 14 F CB -0.535 38.439 39.000 -0.042 0.000 1.001 14 F HN 0.145 nan 8.300 nan 0.000 0.479 15 K N 0.949 121.336 120.400 -0.023 0.000 2.057 15 K HA -0.030 4.295 4.320 0.009 0.000 0.207 15 K C 2.003 178.568 176.600 -0.059 0.000 1.049 15 K CA 1.756 57.965 56.287 -0.128 0.000 0.931 15 K CB -1.357 31.100 32.500 -0.072 0.000 0.714 15 K HN 0.105 nan 8.250 nan 0.000 0.440 16 A N 0.799 123.620 122.820 0.001 0.000 1.930 16 A HA -0.177 4.148 4.320 0.009 0.000 0.217 16 A C 2.313 179.914 177.584 0.028 0.000 1.175 16 A CA 1.571 53.620 52.037 0.021 0.000 0.627 16 A CB -0.665 18.355 19.000 0.034 0.000 0.815 16 A HN 0.611 nan 8.150 nan 0.000 0.443 17 Q N -0.443 119.367 119.800 0.015 0.000 2.084 17 Q HA -0.118 4.228 4.340 0.009 0.000 0.202 17 Q C 2.163 178.084 176.000 -0.132 0.000 0.978 17 Q CA 1.543 57.319 55.803 -0.045 0.000 0.844 17 Q CB -0.348 28.355 28.738 -0.059 0.000 0.898 17 Q HN 0.597 nan 8.270 nan 0.000 0.426 18 A N 0.730 123.470 122.820 -0.133 0.000 1.902 18 A HA -0.188 4.137 4.320 0.009 0.000 0.217 18 A C 1.980 179.590 177.584 0.044 0.000 1.181 18 A CA 1.372 53.339 52.037 -0.118 0.000 0.623 18 A CB -0.775 18.090 19.000 -0.224 0.000 0.818 18 A HN 0.494 nan 8.150 nan 0.000 0.443 19 L N -0.715 120.545 121.223 0.061 0.000 2.017 19 L HA -0.128 4.217 4.340 0.009 0.000 0.208 19 L C 2.287 179.326 176.870 0.281 0.000 1.073 19 L CA 2.169 57.106 54.840 0.162 0.000 0.745 19 L CB -0.658 41.467 42.059 0.109 0.000 0.894 19 L HN 0.372 nan 8.230 nan 0.000 0.432 20 L N -1.480 119.879 121.223 0.227 0.000 2.012 20 L HA -0.255 4.090 4.340 0.009 0.000 0.210 20 L C 2.335 179.451 176.870 0.410 0.000 1.073 20 L CA 1.868 56.878 54.840 0.282 0.000 0.748 20 L CB -0.920 41.292 42.059 0.255 0.000 0.891 20 L HN 0.295 nan 8.230 nan 0.000 0.431 21 Y N 0.409 120.820 120.300 0.185 0.000 2.224 21 Y HA -0.255 4.300 4.550 0.008 0.000 0.289 21 Y C 2.681 178.733 175.900 0.255 0.000 1.146 21 Y CA 1.557 59.813 58.100 0.260 0.000 1.182 21 Y CB -0.859 37.753 38.460 0.254 0.000 0.983 21 Y HN 0.332 nan 8.280 nan 0.000 0.524 22 K N -0.661 119.932 120.400 0.321 0.000 2.103 22 K HA -0.232 4.094 4.320 0.009 0.000 0.207 22 K C 1.513 178.092 176.600 -0.035 0.000 1.048 22 K CA 2.090 58.446 56.287 0.115 0.000 0.930 22 K CB -0.206 32.302 32.500 0.014 0.000 0.716 22 K HN 0.387 nan 8.250 nan 0.000 0.444 23 H N -0.223 118.932 119.070 0.143 0.000 2.431 23 H HA 0.121 4.682 4.556 0.009 0.000 0.295 23 H C 1.868 177.237 175.328 0.069 0.000 1.038 23 H CA 1.272 57.378 56.048 0.096 0.000 1.360 23 H CB 0.142 29.948 29.762 0.075 0.000 1.433 23 H HN 0.093 nan 8.280 nan 0.000 0.536 24 I N -0.135 120.506 120.570 0.118 0.000 2.208 24 I HA -0.305 3.870 4.170 0.009 0.000 0.245 24 I C 0.887 176.923 176.117 -0.136 0.000 1.097 24 I CA 1.526 62.767 61.300 -0.097 0.000 1.363 24 I CB -0.103 37.670 38.000 -0.378 0.000 1.051 24 I HN 0.310 nan 8.210 nan 0.000 0.413 25 Y N 0.020 120.356 120.300 0.059 0.000 2.493 25 Y HA 0.296 4.851 4.550 0.008 0.000 0.275 25 Y C 2.111 177.847 175.900 -0.274 0.000 1.183 25 Y CA 0.085 58.092 58.100 -0.154 0.000 1.258 25 Y CB -0.264 38.074 38.460 -0.204 0.000 1.108 25 Y HN 0.053 nan 8.280 nan 0.000 0.521 26 A N 0.627 123.461 122.820 0.024 0.000 1.978 26 A HA -0.240 4.085 4.320 0.009 0.000 0.220 26 A C 1.927 179.508 177.584 -0.005 0.000 1.170 26 A CA 1.694 53.730 52.037 -0.002 0.000 0.636 26 A CB -1.320 17.682 19.000 0.003 0.000 0.810 26 A HN 0.705 nan 8.150 nan 0.000 0.448 27 F N -0.359 119.616 119.950 0.041 0.000 2.236 27 F HA -0.138 4.394 4.527 0.008 0.000 0.302 27 F C 1.611 177.446 175.800 0.059 0.000 1.073 27 F CA 1.140 59.157 58.000 0.030 0.000 1.336 27 F CB -0.710 38.296 39.000 0.011 0.000 1.040 27 F HN 0.166 nan 8.300 nan 0.000 0.507 28 I N 0.791 120.952 120.570 -0.682 0.000 2.493 28 I HA -0.215 3.960 4.170 0.009 0.000 0.254 28 I C 1.864 177.961 176.117 -0.033 0.000 1.160 28 I CA 1.147 62.196 61.300 -0.418 0.000 1.445 28 I CB -0.654 37.014 38.000 -0.554 0.000 1.086 28 I HN 0.129 nan 8.210 nan 0.000 0.433 29 D N 0.831 121.279 120.400 0.080 0.000 2.097 29 D HA -0.062 4.583 4.640 0.009 0.000 0.195 29 D C 1.409 177.774 176.300 0.108 0.000 0.989 29 D CA 0.821 54.934 54.000 0.188 0.000 0.827 29 D CB -0.068 40.803 40.800 0.120 0.000 0.966 29 D HN 0.174 nan 8.370 nan 0.000 0.456 33 L N 2.856 124.116 121.223 0.062 0.000 2.027 33 L HA 0.316 4.661 4.340 0.009 0.000 0.206 33 L C 2.354 179.210 176.870 -0.024 0.000 1.074 33 L CA 2.658 57.427 54.840 -0.117 0.000 0.745 33 L CB -0.798 41.093 42.059 -0.280 0.000 0.898 33 L HN 0.536 nan 8.230 nan 0.000 0.433 34 K N -1.477 118.946 120.400 0.039 0.000 2.063 34 K HA -0.287 4.038 4.320 0.009 0.000 0.208 34 K C 2.158 178.815 176.600 0.095 0.000 1.048 34 K CA 1.979 58.298 56.287 0.053 0.000 0.928 34 K CB -0.658 31.887 32.500 0.076 0.000 0.713 34 K HN 0.518 nan 8.250 nan 0.000 0.442 35 W N 1.185 122.475 121.300 -0.016 0.000 2.358 35 W HA -0.183 4.485 4.660 0.013 0.000 0.303 35 W C 1.927 178.443 176.519 -0.005 0.000 1.208 35 W CA 2.324 59.664 57.345 -0.008 0.000 1.274 35 W CB -0.455 29.002 29.460 -0.004 0.000 1.138 35 W HN 0.183 nan 8.180 nan 0.000 0.515 36 A N -0.137 122.688 122.820 0.007 0.000 1.933 36 A HA -0.167 4.159 4.320 0.009 0.000 0.218 36 A C 2.017 179.467 177.584 -0.224 0.000 1.175 36 A CA 2.242 54.147 52.037 -0.220 0.000 0.628 36 A CB -1.148 17.923 19.000 0.119 0.000 0.814 36 A HN 0.220 nan 8.150 nan 0.000 0.444 37 V N 0.334 120.169 119.914 -0.132 0.000 2.379 37 V HA -0.136 3.989 4.120 0.009 0.000 0.245 37 V C 1.369 177.380 176.094 -0.137 0.000 1.044 37 V CA 1.198 63.434 62.300 -0.107 0.000 1.036 37 V CB -0.680 31.102 31.823 -0.069 0.000 0.664 37 V HN 0.570 nan 8.190 nan 0.000 0.453 41 I N 1.153 121.634 120.570 -0.148 0.000 2.226 41 I HA -0.098 4.077 4.170 0.009 0.000 0.245 41 I C -0.926 175.213 176.117 0.037 0.000 1.100 41 I CA 1.133 62.369 61.300 -0.106 0.000 1.374 41 I CB -0.857 37.020 38.000 -0.207 0.000 1.057 41 I HN 0.138 nan 8.210 nan 0.000 0.413 42 P HA -0.150 nan 4.420 nan 0.000 0.215 42 P C 0.997 178.357 177.300 0.099 0.000 1.157 42 P CA 1.751 64.954 63.100 0.171 0.000 0.868 42 P CB -0.158 31.611 31.700 0.115 0.000 0.788 43 N N -1.023 117.705 118.700 0.048 0.000 2.223 43 N HA -0.092 4.653 4.740 0.009 0.000 0.185 43 N C 1.669 177.201 175.510 0.035 0.000 1.016 43 N CA 0.606 53.677 53.050 0.036 0.000 0.863 43 N CB -0.458 38.036 38.487 0.013 0.000 0.983 43 N HN 0.095 nan 8.380 nan 0.000 0.429 44 I N 0.865 121.443 120.570 0.014 0.000 2.286 44 I HA -0.243 3.932 4.170 0.009 0.000 0.248 44 I C 1.895 178.037 176.117 0.041 0.000 1.115 44 I CA 1.061 62.362 61.300 0.003 0.000 1.392 44 I CB -0.128 37.841 38.000 -0.051 0.000 1.065 44 I HN 0.169 nan 8.210 nan 0.000 0.418 45 I N 0.007 120.615 120.570 0.064 0.000 2.286 45 I HA -0.285 3.890 4.170 0.009 0.000 0.245 45 I C 2.640 178.846 176.117 0.149 0.000 1.104 45 I CA 1.053 62.425 61.300 0.120 0.000 1.397 45 I CB -0.338 37.753 38.000 0.151 0.000 1.072 45 I HN 0.259 nan 8.210 nan 0.000 0.417 46 Q N 1.858 121.728 119.800 0.117 0.000 2.030 46 Q HA -0.246 4.099 4.340 0.009 0.000 0.204 46 Q C 1.683 177.736 176.000 0.088 0.000 0.986 46 Q CA 2.216 58.076 55.803 0.095 0.000 0.843 46 Q CB -0.479 28.302 28.738 0.073 0.000 0.904 46 Q HN 0.515 nan 8.270 nan 0.000 0.420 47 N N -1.229 117.522 118.700 0.085 0.000 2.289 47 N HA -0.184 4.561 4.740 0.009 0.000 0.184 47 N C 1.476 177.056 175.510 0.115 0.000 1.016 47 N CA 0.768 53.865 53.050 0.079 0.000 0.872 47 N CB -0.214 38.309 38.487 0.061 0.000 0.973 47 N HN 0.337 nan 8.380 nan 0.000 0.433 48 H N 0.092 119.175 119.070 0.022 0.000 2.423 48 H HA 0.032 4.591 4.556 0.007 0.000 0.297 48 H C 1.565 176.906 175.328 0.022 0.000 1.075 48 H CA 1.606 57.667 56.048 0.021 0.000 1.342 48 H CB -0.332 29.446 29.762 0.026 0.000 1.395 48 H HN 0.279 nan 8.280 nan 0.000 0.530 49 G N -0.271 108.552 108.800 0.038 0.000 2.179 49 G HA2 -0.295 3.671 3.960 0.009 0.000 0.260 49 G HA3 -0.295 3.671 3.960 0.009 0.000 0.260 49 G C 0.134 175.009 174.900 -0.042 0.000 0.977 49 G CA 0.677 45.762 45.100 -0.025 0.000 0.641 49 G HN 0.809 nan 8.290 nan 0.000 0.533 50 K N -1.614 118.769 120.400 -0.028 0.000 2.617 50 K HA 0.638 4.963 4.320 0.009 0.000 0.293 50 K C -3.470 173.217 176.600 0.146 0.000 1.034 50 K CA -2.013 54.279 56.287 0.009 0.000 0.884 50 K CB 1.022 33.475 32.500 -0.078 0.000 1.541 50 K HN -0.056 nan 8.250 nan 0.000 0.409 51 P HA 0.102 nan 4.420 nan 0.000 0.268 51 P C -0.784 176.644 177.300 0.214 0.000 1.205 51 P CA -0.125 63.064 63.100 0.148 0.000 0.771 51 P CB 0.425 32.167 31.700 0.071 0.000 0.858 52 I N 2.035 122.704 120.570 0.166 0.000 2.385 52 I HA 0.201 4.376 4.170 0.009 0.000 0.294 52 I C 0.406 176.528 176.117 0.009 0.000 0.988 52 I CA -0.478 60.851 61.300 0.048 0.000 1.265 52 I CB 1.103 39.002 38.000 -0.168 0.000 1.388 52 I HN 0.392 nan 8.210 nan 0.000 0.480 53 S N 6.233 121.929 115.700 -0.007 0.000 2.592 53 S HA 0.082 4.557 4.470 0.009 0.000 0.271 53 S C 0.896 175.516 174.600 0.034 0.000 1.326 53 S CA -0.695 57.488 58.200 -0.029 0.000 1.024 53 S CB 1.505 64.700 63.200 -0.008 0.000 0.921 53 S HN 0.729 nan 8.310 nan 0.000 0.527 54 L N 2.417 123.681 121.223 0.068 0.000 2.081 54 L HA -0.125 4.220 4.340 0.009 0.000 0.212 54 L C 2.636 179.554 176.870 0.080 0.000 1.080 54 L CA 2.576 57.527 54.840 0.185 0.000 0.754 54 L CB -1.250 40.924 42.059 0.191 0.000 0.893 54 L HN 1.016 nan 8.230 nan 0.000 0.433 55 S N -1.088 114.636 115.700 0.039 0.000 2.382 55 S HA -0.169 4.306 4.470 0.009 0.000 0.228 55 S C 1.901 176.503 174.600 0.005 0.000 1.027 55 S CA 1.275 59.488 58.200 0.022 0.000 0.991 55 S CB -0.741 62.468 63.200 0.016 0.000 0.823 55 S HN 0.574 nan 8.310 nan 0.000 0.469 56 N N 1.437 120.129 118.700 -0.013 0.000 2.250 56 N HA 0.080 4.825 4.740 0.009 0.000 0.181 56 N C 1.650 177.114 175.510 -0.077 0.000 1.017 56 N CA 1.015 54.035 53.050 -0.050 0.000 0.866 56 N CB -0.711 37.721 38.487 -0.092 0.000 0.985 56 N HN 0.399 nan 8.380 nan 0.000 0.429 57 L N 1.366 122.551 121.223 -0.063 0.000 1.994 57 L HA -0.110 4.235 4.340 0.009 0.000 0.208 57 L C 2.155 179.000 176.870 -0.042 0.000 1.071 57 L CA 1.472 56.272 54.840 -0.067 0.000 0.745 57 L CB -0.887 41.156 42.059 -0.027 0.000 0.892 57 L HN 0.104 nan 8.230 nan 0.000 0.431 58 V N -3.421 116.489 119.914 -0.007 0.000 2.759 58 V HA -0.130 3.995 4.120 0.009 0.000 0.256 58 V C 2.453 178.545 176.094 -0.004 0.000 1.080 58 V CA 1.679 63.981 62.300 0.004 0.000 1.101 58 V CB -1.109 30.729 31.823 0.026 0.000 0.698 58 V HN 0.552 nan 8.190 nan 0.000 0.477 59 S N 0.660 116.354 115.700 -0.011 0.000 2.355 59 S HA -0.076 4.399 4.470 0.009 0.000 0.222 59 S C 1.879 176.468 174.600 -0.018 0.000 1.031 59 S CA 1.856 60.050 58.200 -0.010 0.000 0.993 59 S CB -0.481 62.714 63.200 -0.009 0.000 0.859 59 S HN 0.656 nan 8.310 nan 0.000 0.453 60 I N 1.448 121.997 120.570 -0.034 0.000 2.179 60 I HA -0.181 3.994 4.170 0.009 0.000 0.242 60 I C 2.144 178.239 176.117 -0.037 0.000 1.088 60 I CA 1.195 62.472 61.300 -0.038 0.000 1.357 60 I CB -0.465 37.500 38.000 -0.060 0.000 1.051 60 I HN 0.311 nan 8.210 nan 0.000 0.409 61 L N -0.043 121.155 121.223 -0.041 0.000 2.201 61 L HA -0.143 4.202 4.340 0.009 0.000 0.212 61 L C 0.800 177.660 176.870 -0.017 0.000 1.105 61 L CA 0.503 55.320 54.840 -0.039 0.000 0.775 61 L CB -0.413 41.622 42.059 -0.040 0.000 0.913 61 L HN 0.379 nan 8.230 nan 0.000 0.440 62 Q N -0.032 119.763 119.800 -0.008 0.000 2.475 62 Q HA -0.156 4.189 4.340 0.009 0.000 0.280 62 Q C -0.214 175.792 176.000 0.010 0.000 1.234 62 Q CA 0.867 56.671 55.803 0.000 0.000 0.873 62 Q CB -2.291 26.445 28.738 -0.003 0.000 1.256 62 Q HN 0.461 nan 8.270 nan 0.000 0.475 63 V N -1.414 118.511 119.914 0.019 0.000 2.881 63 V HA 0.617 4.742 4.120 0.009 0.000 0.303 63 V C -1.294 174.815 176.094 0.025 0.000 1.070 63 V CA -1.409 60.911 62.300 0.033 0.000 1.074 63 V CB 0.504 32.362 31.823 0.057 0.000 1.012 63 V HN 0.049 nan 8.190 nan 0.000 0.482 64 P HA 0.163 nan 4.420 nan 0.000 0.271 64 P C 0.951 178.260 177.300 0.016 0.000 1.218 64 P CA 0.269 63.380 63.100 0.017 0.000 0.780 64 P CB 1.191 32.900 31.700 0.015 0.000 0.901 65 S N 1.127 116.835 115.700 0.012 0.000 2.400 65 S HA -0.193 4.282 4.470 0.009 0.000 0.232 65 S C 1.796 176.402 174.600 0.009 0.000 1.025 65 S CA 1.492 59.699 58.200 0.012 0.000 0.993 65 S CB -1.439 61.767 63.200 0.009 0.000 0.808 65 S HN 0.623 nan 8.310 nan 0.000 0.478 66 S N 1.068 116.772 115.700 0.007 0.000 2.507 66 S HA 0.111 4.586 4.470 0.009 0.000 0.235 66 S C 1.401 176.001 174.600 -0.000 0.000 0.988 66 S CA 0.322 58.523 58.200 0.002 0.000 0.944 66 S CB -0.205 62.995 63.200 0.001 0.000 0.762 66 S HN 0.395 nan 8.310 nan 0.000 0.526 67 K N 0.305 120.708 120.400 0.006 0.000 2.402 67 K HA 0.438 4.763 4.320 0.009 0.000 0.204 67 K C 1.278 177.885 176.600 0.011 0.000 1.056 67 K CA -0.110 56.179 56.287 0.004 0.000 1.069 67 K CB -0.040 32.469 32.500 0.016 0.000 0.888 67 K HN 0.414 nan 8.250 nan 0.000 0.546 68 I N 0.563 121.143 120.570 0.017 0.000 2.226 68 I HA -0.217 3.958 4.170 0.009 0.000 0.245 68 I C 2.239 178.367 176.117 0.018 0.000 1.100 68 I CA 1.682 62.998 61.300 0.025 0.000 1.374 68 I CB -0.379 37.636 38.000 0.025 0.000 1.057 68 I HN 0.194 nan 8.210 nan 0.000 0.413 69 G N 0.627 109.430 108.800 0.005 0.000 2.432 69 G HA2 -0.234 3.731 3.960 0.009 0.000 0.219 69 G HA3 -0.234 3.731 3.960 0.009 0.000 0.219 69 G C 1.455 176.338 174.900 -0.027 0.000 1.135 69 G CA 0.589 45.687 45.100 -0.003 0.000 0.767 69 G HN 0.327 nan 8.290 nan 0.000 0.550 70 N N 0.315 118.987 118.700 -0.047 0.000 2.188 70 N HA -0.087 4.659 4.740 0.009 0.000 0.184 70 N C 2.325 177.752 175.510 -0.137 0.000 1.018 70 N CA 1.007 53.995 53.050 -0.104 0.000 0.858 70 N CB -0.139 38.283 38.487 -0.108 0.000 0.989 70 N HN 0.190 nan 8.380 nan 0.000 0.426 71 V N 1.652 121.536 119.914 -0.050 0.000 2.307 71 V HA -0.188 3.937 4.120 0.009 0.000 0.245 71 V C 2.610 178.689 176.094 -0.025 0.000 1.045 71 V CA 1.418 63.724 62.300 0.010 0.000 1.024 71 V CB -0.449 31.444 31.823 0.118 0.000 0.651 71 V HN 0.287 nan 8.190 nan 0.000 0.449 72 R N 0.015 120.515 120.500 0.000 0.000 2.091 72 R HA -0.202 4.144 4.340 0.009 0.000 0.238 72 R C 2.500 178.807 176.300 0.011 0.000 1.136 72 R CA 1.845 57.965 56.100 0.033 0.000 0.959 72 R CB -0.190 30.156 30.300 0.076 0.000 0.856 72 R HN 0.413 nan 8.270 nan 0.000 0.437 73 R N 0.114 120.596 120.500 -0.031 0.000 2.096 73 R HA -0.016 4.329 4.340 0.009 0.000 0.235 73 R C 1.071 177.343 176.300 -0.048 0.000 1.127 73 R CA 0.785 56.863 56.100 -0.037 0.000 0.968 73 R CB -0.299 29.951 30.300 -0.083 0.000 0.861 73 R HN 0.169 nan 8.270 nan 0.000 0.440 77 Y N 2.271 122.639 120.300 0.112 0.000 2.163 77 Y HA -0.025 4.530 4.550 0.008 0.000 0.288 77 Y C 1.887 177.913 175.900 0.210 0.000 1.136 77 Y CA 1.858 60.029 58.100 0.118 0.000 1.147 77 Y CB -0.069 38.408 38.460 0.028 0.000 0.987 77 Y HN -0.008 nan 8.280 nan 0.000 0.509 78 L N -0.347 121.081 121.223 0.340 0.000 2.141 78 L HA -0.182 4.163 4.340 0.009 0.000 0.209 78 L C 2.725 179.813 176.870 0.364 0.000 1.094 78 L CA 1.087 56.151 54.840 0.373 0.000 0.763 78 L CB -0.842 41.545 42.059 0.547 0.000 0.908 78 L HN 0.326 nan 8.230 nan 0.000 0.437 79 A N -1.064 121.988 122.820 0.388 0.000 1.898 79 A HA -0.264 4.061 4.320 0.009 0.000 0.216 79 A C 2.307 179.974 177.584 0.138 0.000 1.181 79 A CA 1.513 53.745 52.037 0.325 0.000 0.620 79 A CB -0.875 18.350 19.000 0.375 0.000 0.819 79 A HN 0.487 nan 8.150 nan 0.000 0.442 80 H N -0.014 119.084 119.070 0.047 0.000 2.421 80 H HA -0.078 4.484 4.556 0.009 0.000 0.298 80 H C 1.132 176.399 175.328 -0.102 0.000 1.087 80 H CA 1.512 57.540 56.048 -0.034 0.000 1.330 80 H CB 0.033 29.758 29.762 -0.062 0.000 1.388 80 H HN 0.369 nan 8.280 nan 0.000 0.526 81 N N -0.169 118.436 118.700 -0.158 0.000 2.494 81 N HA -0.028 4.717 4.740 0.009 0.000 0.182 81 N C 1.246 176.539 175.510 -0.361 0.000 1.076 81 N CA 1.074 54.002 53.050 -0.204 0.000 0.908 81 N CB 0.327 38.808 38.487 -0.011 0.000 0.967 81 N HN 0.631 nan 8.380 nan 0.000 0.449 82 G N -0.701 107.893 108.800 -0.342 0.000 2.168 82 G HA2 -0.226 3.739 3.960 0.009 0.000 0.197 82 G HA3 -0.226 3.739 3.960 0.009 0.000 0.197 82 G C 0.500 175.015 174.900 -0.641 0.000 0.997 82 G CA -0.263 44.554 45.100 -0.471 0.000 0.658 82 G HN 0.322 nan 8.290 nan 0.000 0.513 83 F N -0.273 119.530 119.950 -0.246 0.000 2.754 83 F HA 0.562 5.091 4.527 0.005 0.000 0.297 83 F C 0.884 176.132 175.800 -0.921 0.000 1.122 83 F CA 0.290 57.964 58.000 -0.543 0.000 1.400 83 F CB 0.236 38.861 39.000 -0.625 0.000 1.117 83 F HN 0.122 nan 8.300 nan 0.000 0.587 84 F N -0.949 119.093 119.950 0.153 0.000 2.662 84 F HA 0.318 4.848 4.527 0.006 0.000 0.312 84 F C -0.433 175.438 175.800 0.119 0.000 1.113 84 F CA -1.401 56.694 58.000 0.157 0.000 0.951 84 F CB 1.445 40.574 39.000 0.214 0.000 1.344 84 F HN -0.417 nan 8.300 nan 0.000 0.462 85 E N 2.172 122.576 120.200 0.340 0.000 2.176 85 E HA 0.525 4.880 4.350 0.009 0.000 0.267 85 E C -1.405 175.319 176.600 0.206 0.000 0.893 85 E CA -0.514 56.005 56.400 0.199 0.000 0.761 85 E CB 1.386 31.158 29.700 0.119 0.000 1.133 85 E HN 0.554 nan 8.360 nan 0.000 0.409 86 I N 5.559 126.225 120.570 0.161 0.000 2.395 86 I HA 0.249 4.424 4.170 0.009 0.000 0.289 86 I C -0.070 176.051 176.117 0.007 0.000 1.023 86 I CA -0.362 60.980 61.300 0.071 0.000 1.350 86 I CB 0.858 38.911 38.000 0.088 0.000 1.409 86 I HN 0.466 nan 8.210 nan 0.000 0.507 87 I N 5.732 126.267 120.570 -0.059 0.000 2.410 87 I HA 0.259 4.434 4.170 0.009 0.000 0.286 87 I C -0.429 175.642 176.117 -0.077 0.000 1.009 87 I CA -0.273 61.001 61.300 -0.044 0.000 1.111 87 I CB 1.797 39.782 38.000 -0.025 0.000 1.262 87 I HN 0.484 nan 8.210 nan 0.000 0.443 88 T N 6.419 120.944 114.554 -0.048 0.000 2.771 88 T HA 0.510 4.865 4.350 0.009 0.000 0.281 88 T C 0.157 174.837 174.700 -0.033 0.000 0.982 88 T CA -0.726 61.344 62.100 -0.050 0.000 0.978 88 T CB 1.630 70.478 68.868 -0.033 0.000 0.930 88 T HN 0.464 nan 8.240 nan 0.000 0.447 89 K N 1.902 122.281 120.400 -0.035 0.000 2.755 89 K HA 0.394 4.719 4.320 0.009 0.000 0.309 89 K C 1.214 177.802 176.600 -0.020 0.000 0.972 89 K CA -0.613 55.660 56.287 -0.022 0.000 1.092 89 K CB -0.081 32.407 32.500 -0.020 0.000 3.486 89 K HN 0.212 nan 8.250 nan 0.000 1.168 90 E N 1.424 121.615 120.200 -0.016 0.000 2.285 90 E HA 0.048 4.403 4.350 0.009 0.000 0.194 90 E C -0.194 176.395 176.600 -0.017 0.000 0.997 90 E CA 0.905 57.298 56.400 -0.012 0.000 0.845 90 E CB 0.543 30.238 29.700 -0.007 0.000 0.782 90 E HN 0.283 nan 8.360 nan 0.000 0.491 91 E N -0.042 120.141 120.200 -0.028 0.000 2.410 91 E HA 0.225 4.580 4.350 0.009 0.000 0.269 91 E C -0.881 175.673 176.600 -0.077 0.000 0.937 91 E CA -0.619 55.757 56.400 -0.040 0.000 0.793 91 E CB 2.028 31.708 29.700 -0.034 0.000 1.314 91 E HN -0.072 nan 8.360 nan 0.000 0.447 92 E N 0.707 120.842 120.200 -0.109 0.000 2.259 92 E HA 0.311 4.666 4.350 0.009 0.000 0.281 92 E C -1.211 175.160 176.600 -0.383 0.000 1.027 92 E CA -0.146 56.128 56.400 -0.210 0.000 0.838 92 E CB 0.992 30.586 29.700 -0.176 0.000 1.066 92 E HN 0.260 nan 8.360 nan 0.000 0.401 93 S N 2.674 118.101 115.700 -0.455 0.000 2.599 93 S HA 0.478 4.953 4.470 0.009 0.000 0.294 93 S C -1.538 172.670 174.600 -0.653 0.000 1.094 93 S CA -0.622 57.277 58.200 -0.501 0.000 0.931 93 S CB 0.766 63.864 63.200 -0.170 0.000 1.093 93 S HN 0.441 nan 8.310 nan 0.000 0.488 94 Y N 0.574 120.875 120.300 0.002 0.000 2.350 94 Y HA 0.699 5.253 4.550 0.007 0.000 0.338 94 Y C 0.242 176.186 175.900 0.074 0.000 0.961 94 Y CA -0.851 57.254 58.100 0.008 0.000 1.100 94 Y CB 1.367 39.727 38.460 -0.165 0.000 1.179 94 Y HN 0.777 nan 8.280 nan 0.000 0.454 95 A N 3.650 126.632 122.820 0.270 0.000 2.330 95 A HA 0.790 5.115 4.320 0.009 0.000 0.329 95 A C -0.722 177.076 177.584 0.358 0.000 1.135 95 A CA -0.839 51.345 52.037 0.245 0.000 0.817 95 A CB 0.921 20.012 19.000 0.151 0.000 1.269 95 A HN 0.825 nan 8.150 nan 0.000 0.469 96 L N 0.775 122.168 121.223 0.284 0.000 2.466 96 L HA 0.444 4.789 4.340 0.009 0.000 0.257 96 L C 1.065 178.010 176.870 0.126 0.000 1.189 96 L CA -0.069 54.918 54.840 0.246 0.000 0.813 96 L CB 1.093 43.256 42.059 0.174 0.000 1.118 96 L HN 0.991 nan 8.230 nan 0.000 0.471 97 T N -2.851 111.725 114.554 0.037 0.000 2.888 97 T HA 0.334 4.689 4.350 0.009 0.000 0.288 97 T C 0.896 175.578 174.700 -0.029 0.000 1.063 97 T CA -0.837 61.253 62.100 -0.018 0.000 1.010 97 T CB 1.443 70.254 68.868 -0.095 0.000 1.214 97 T HN 0.150 nan 8.240 nan 0.000 0.533 98 V N 1.138 121.026 119.914 -0.042 0.000 2.392 98 V HA -0.118 4.007 4.120 0.009 0.000 0.249 98 V C 3.133 179.208 176.094 -0.032 0.000 1.059 98 V CA 2.466 64.748 62.300 -0.030 0.000 1.051 98 V CB -1.624 30.177 31.823 -0.036 0.000 0.658 98 V HN 1.053 nan 8.190 nan 0.000 0.455 99 A N 0.779 123.549 122.820 -0.083 0.000 1.902 99 A HA -0.180 4.145 4.320 0.009 0.000 0.217 99 A C 2.449 180.071 177.584 0.065 0.000 1.181 99 A CA 2.154 54.158 52.037 -0.055 0.000 0.623 99 A CB -0.623 18.205 19.000 -0.286 0.000 0.818 99 A HN 0.690 nan 8.150 nan 0.000 0.443 100 S N -0.557 115.155 115.700 0.020 0.000 2.527 100 S HA 0.004 4.479 4.470 0.009 0.000 0.222 100 S C 1.364 175.989 174.600 0.041 0.000 0.985 100 S CA 0.849 59.067 58.200 0.031 0.000 0.921 100 S CB -0.169 62.936 63.200 -0.158 0.000 0.772 100 S HN 0.657 nan 8.310 nan 0.000 0.529 101 E N 1.176 121.398 120.200 0.036 0.000 2.274 101 E HA 0.103 4.458 4.350 0.009 0.000 0.194 101 E C 1.345 177.970 176.600 0.041 0.000 0.996 101 E CA 0.520 56.946 56.400 0.042 0.000 0.840 101 E CB -0.306 29.413 29.700 0.033 0.000 0.772 101 E HN 0.540 nan 8.360 nan 0.000 0.491 102 L N 0.493 121.743 121.223 0.046 0.000 2.622 102 L HA -0.061 4.284 4.340 0.009 0.000 0.233 102 L C 1.600 178.497 176.870 0.046 0.000 1.156 102 L CA 0.432 55.302 54.840 0.050 0.000 0.866 102 L CB 0.039 42.138 42.059 0.066 0.000 0.980 102 L HN 0.171 nan 8.230 nan 0.000 0.448 103 L N -1.342 119.907 121.223 0.043 0.000 2.693 103 L HA 0.164 4.509 4.340 0.009 0.000 0.235 103 L C 0.348 177.235 176.870 0.028 0.000 1.127 103 L CA -0.286 54.571 54.840 0.029 0.000 0.914 103 L CB 0.632 42.701 42.059 0.015 0.000 1.193 103 L HN -0.107 nan 8.230 nan 0.000 0.502 104 V N 1.514 121.450 119.914 0.037 0.000 2.455 104 V HA 0.137 4.262 4.120 0.009 0.000 0.273 104 V C 0.838 176.948 176.094 0.027 0.000 1.045 104 V CA -0.477 61.845 62.300 0.036 0.000 0.976 104 V CB 1.047 32.897 31.823 0.045 0.000 0.993 104 V HN 0.308 nan 8.190 nan 0.000 0.475 105 R N 3.847 124.359 120.500 0.021 0.000 2.566 105 R HA 0.109 4.455 4.340 0.009 0.000 0.273 105 R C 1.251 177.562 176.300 0.018 0.000 0.981 105 R CA 1.138 57.248 56.100 0.016 0.000 1.091 105 R CB -0.013 30.294 30.300 0.011 0.000 0.924 105 R HN 1.162 nan 8.270 nan 0.000 0.411 106 G N 2.809 111.619 108.800 0.017 0.000 2.258 106 G HA2 -0.342 3.623 3.960 0.009 0.000 0.274 106 G HA3 -0.342 3.623 3.960 0.009 0.000 0.274 106 G C 0.078 174.989 174.900 0.018 0.000 1.021 106 G CA 0.741 45.850 45.100 0.016 0.000 0.798 106 G HN 0.843 nan 8.290 nan 0.000 0.507 107 S N -1.345 114.367 115.700 0.021 0.000 2.686 107 S HA 0.544 5.019 4.470 0.009 0.000 0.270 107 S C 1.058 175.670 174.600 0.021 0.000 1.194 107 S CA 0.302 58.516 58.200 0.022 0.000 0.990 107 S CB 1.471 64.687 63.200 0.027 0.000 1.029 107 S HN 0.005 nan 8.310 nan 0.000 0.560 108 D N -0.218 120.194 120.400 0.020 0.000 2.092 108 D HA -0.001 4.644 4.640 0.009 0.000 0.193 108 D C 0.323 176.638 176.300 0.025 0.000 0.994 108 D CA 1.342 55.353 54.000 0.019 0.000 0.828 108 D CB -0.303 40.507 40.800 0.016 0.000 0.963 108 D HN 0.395 nan 8.370 nan 0.000 0.450 109 L N 0.555 121.796 121.223 0.029 0.000 2.318 109 L HA 0.332 4.677 4.340 0.009 0.000 0.277 109 L C -1.422 175.471 176.870 0.038 0.000 1.008 109 L CA -0.725 54.138 54.840 0.038 0.000 0.846 109 L CB 1.381 43.466 42.059 0.043 0.000 1.220 109 L HN 0.005 nan 8.230 nan 0.000 0.423 110 C N 6.342 125.664 119.300 0.036 0.000 2.293 110 C HA 0.475 4.940 4.460 0.009 0.000 0.323 110 C C 0.950 175.960 174.990 0.033 0.000 1.240 110 C CA -0.663 58.375 59.018 0.033 0.000 1.497 110 C CB -0.258 27.497 27.740 0.025 0.000 2.171 110 C HN 0.941 nan 8.230 nan 0.000 0.465 111 L N 5.189 126.434 121.223 0.037 0.000 2.667 111 L HA 0.223 4.568 4.340 0.009 0.000 0.232 111 L C 2.293 179.176 176.870 0.021 0.000 1.138 111 L CA 0.408 55.270 54.840 0.036 0.000 0.921 111 L CB -0.319 41.772 42.059 0.053 0.000 1.180 111 L HN 0.857 nan 8.230 nan 0.000 0.487 112 A N 0.677 123.505 122.820 0.013 0.000 1.948 112 A HA -0.037 4.288 4.320 0.009 0.000 0.220 112 A C -1.197 176.386 177.584 -0.002 0.000 1.177 112 A CA 1.015 53.051 52.037 -0.001 0.000 0.636 112 A CB -1.398 17.599 19.000 -0.005 0.000 0.815 112 A HN 0.226 nan 8.150 nan 0.000 0.449 116 E N -0.127 120.076 120.200 0.006 0.000 2.106 116 E HA -0.220 4.135 4.350 0.009 0.000 0.192 116 E C 2.064 178.680 176.600 0.028 0.000 0.984 116 E CA 1.731 58.137 56.400 0.009 0.000 0.806 116 E CB -0.054 29.643 29.700 -0.005 0.000 0.750 116 E HN 0.702 nan 8.360 nan 0.000 0.458 117 C N 0.482 119.810 119.300 0.047 0.000 2.489 117 C HA -0.077 4.388 4.460 0.009 0.000 0.279 117 C C 2.731 177.796 174.990 0.124 0.000 1.266 117 C CA 0.521 59.598 59.018 0.098 0.000 1.707 117 C CB -0.756 27.059 27.740 0.125 0.000 2.059 117 C HN 0.178 nan 8.230 nan 0.000 0.481 118 V N 1.484 121.454 119.914 0.094 0.000 2.392 118 V HA -0.164 3.961 4.120 0.009 0.000 0.249 118 V C 2.047 178.189 176.094 0.079 0.000 1.059 118 V CA 1.879 64.232 62.300 0.087 0.000 1.051 118 V CB -0.637 31.204 31.823 0.029 0.000 0.658 118 V HN 0.606 nan 8.190 nan 0.000 0.455 119 L N 0.312 121.570 121.223 0.058 0.000 2.688 119 L HA 0.208 4.553 4.340 0.009 0.000 0.234 119 L C 0.544 177.457 176.870 0.072 0.000 1.192 119 L CA -0.241 54.633 54.840 0.058 0.000 0.984 119 L CB -0.515 41.570 42.059 0.043 0.000 1.232 119 L HN 0.323 nan 8.230 nan 0.000 0.465 120 D N 0.709 121.162 120.400 0.089 0.000 2.472 120 D HA -0.024 4.622 4.640 0.009 0.000 0.237 120 D C -1.399 174.966 176.300 0.109 0.000 1.141 120 D CA -0.994 53.062 54.000 0.093 0.000 0.875 120 D CB 1.255 42.146 40.800 0.153 0.000 1.192 120 D HN -0.105 nan 8.370 nan 0.000 0.450 121 P HA -0.129 nan 4.420 nan 0.000 0.215 121 P C 1.018 178.377 177.300 0.098 0.000 1.153 121 P CA 1.313 64.469 63.100 0.094 0.000 0.853 121 P CB 0.154 31.900 31.700 0.077 0.000 0.788 122 T N -0.563 114.060 114.554 0.115 0.000 2.812 122 T HA -0.020 4.335 4.350 0.009 0.000 0.264 122 T C 1.758 176.435 174.700 -0.038 0.000 1.042 122 T CA 0.984 63.112 62.100 0.047 0.000 1.140 122 T CB -0.790 68.123 68.868 0.075 0.000 0.870 122 T HN 0.038 nan 8.240 nan 0.000 0.445 123 L N 1.513 122.729 121.223 -0.011 0.000 2.044 123 L HA -0.069 4.276 4.340 0.009 0.000 0.205 123 L C 2.993 179.989 176.870 0.210 0.000 1.075 123 L CA 1.535 56.313 54.840 -0.102 0.000 0.747 123 L CB -0.852 41.180 42.059 -0.045 0.000 0.903 123 L HN 0.370 nan 8.230 nan 0.000 0.435 124 S N 0.040 115.862 115.700 0.204 0.000 2.383 124 S HA -0.088 4.387 4.470 0.009 0.000 0.227 124 S C 2.069 176.824 174.600 0.258 0.000 1.026 124 S CA 0.854 59.192 58.200 0.230 0.000 0.981 124 S CB -0.976 62.282 63.200 0.097 0.000 0.818 124 S HN 0.410 nan 8.310 nan 0.000 0.472 125 G N 1.242 110.154 108.800 0.187 0.000 2.470 125 G HA2 -0.105 3.860 3.960 0.009 0.000 0.220 125 G HA3 -0.105 3.860 3.960 0.009 0.000 0.220 125 G C 1.472 176.500 174.900 0.213 0.000 1.121 125 G CA 0.857 46.095 45.100 0.231 0.000 0.766 125 G HN 0.582 nan 8.290 nan 0.000 0.553 126 S N 0.076 115.854 115.700 0.130 0.000 2.420 126 S HA -0.140 4.335 4.470 0.009 0.000 0.237 126 S C 1.781 176.309 174.600 -0.119 0.000 1.023 126 S CA 0.853 59.048 58.200 -0.007 0.000 0.991 126 S CB -0.388 62.802 63.200 -0.017 0.000 0.792 126 S HN 0.552 nan 8.310 nan 0.000 0.488 127 Y N 0.720 120.987 120.300 -0.056 0.000 2.632 127 Y HA 0.015 4.571 4.550 0.009 0.000 0.301 127 Y C 2.169 177.984 175.900 -0.142 0.000 1.172 127 Y CA 0.327 58.345 58.100 -0.137 0.000 1.328 127 Y CB -0.480 37.876 38.460 -0.174 0.000 1.016 127 Y HN 0.416 nan 8.280 nan 0.000 0.529 128 H N -0.147 118.951 119.070 0.046 0.000 2.524 128 H HA -0.003 4.558 4.556 0.008 0.000 0.282 128 H C 0.750 176.083 175.328 0.008 0.000 1.016 128 H CA 0.973 57.030 56.048 0.014 0.000 1.270 128 H CB 0.418 30.172 29.762 -0.013 0.000 1.394 128 H HN 0.391 nan 8.280 nan 0.000 0.568 129 E N 0.787 121.039 120.200 0.086 0.000 2.437 129 E HA 0.074 4.429 4.350 0.009 0.000 0.195 129 E C 1.922 178.579 176.600 0.095 0.000 1.029 129 E CA -0.171 56.271 56.400 0.071 0.000 0.948 129 E CB 0.256 29.981 29.700 0.041 0.000 1.082 129 E HN 0.433 nan 8.360 nan 0.000 0.456 130 L N 0.525 121.800 121.223 0.086 0.000 2.081 130 L HA -0.247 4.098 4.340 0.009 0.000 0.212 130 L C 2.552 179.568 176.870 0.244 0.000 1.080 130 L CA 1.552 56.515 54.840 0.205 0.000 0.754 130 L CB -0.347 41.808 42.059 0.161 0.000 0.893 130 L HN 0.132 nan 8.230 nan 0.000 0.433 131 K N 0.795 121.289 120.400 0.157 0.000 2.002 131 K HA -0.263 4.062 4.320 0.009 0.000 0.209 131 K C 2.258 178.979 176.600 0.202 0.000 1.048 131 K CA 1.776 58.154 56.287 0.153 0.000 0.930 131 K CB -0.078 32.514 32.500 0.154 0.000 0.714 131 K HN 0.068 nan 8.250 nan 0.000 0.438 132 K N -0.284 120.225 120.400 0.181 0.000 2.063 132 K HA -0.225 4.101 4.320 0.009 0.000 0.208 132 K C 2.020 178.724 176.600 0.173 0.000 1.048 132 K CA 1.857 58.249 56.287 0.174 0.000 0.928 132 K CB -0.400 32.170 32.500 0.115 0.000 0.713 132 K HN 0.400 nan 8.250 nan 0.000 0.442 133 W N 1.269 122.559 121.300 -0.016 0.000 2.338 133 W HA -0.193 4.474 4.660 0.010 0.000 0.304 133 W C 1.587 178.056 176.519 -0.082 0.000 1.212 133 W CA 1.212 58.519 57.345 -0.064 0.000 1.264 133 W CB -0.362 29.024 29.460 -0.123 0.000 1.142 133 W HN 0.146 nan 8.180 nan 0.000 0.512 134 I N -0.244 120.079 120.570 -0.412 0.000 2.756 134 I HA -0.218 3.958 4.170 0.009 0.000 0.262 134 I C 1.454 177.163 176.117 -0.679 0.000 1.225 134 I CA 1.393 62.222 61.300 -0.786 0.000 1.472 134 I CB -0.443 37.212 38.000 -0.574 0.000 1.094 134 I HN 0.034 nan 8.210 nan 0.000 0.454 135 Y N -0.026 120.131 120.300 -0.239 0.000 2.466 135 Y HA 0.180 4.735 4.550 0.009 0.000 0.272 135 Y C 0.780 176.584 175.900 -0.160 0.000 1.169 135 Y CA -0.322 57.678 58.100 -0.166 0.000 1.285 135 Y CB 0.190 38.593 38.460 -0.095 0.000 1.078 135 Y HN -0.024 nan 8.280 nan 0.000 0.523 136 E N 1.191 121.326 120.200 -0.109 0.000 2.194 136 E HA 0.021 4.376 4.350 0.009 0.000 0.284 136 E C 0.386 176.909 176.600 -0.127 0.000 1.035 136 E CA 0.041 56.395 56.400 -0.077 0.000 0.836 136 E CB 1.191 30.869 29.700 -0.036 0.000 1.070 136 E HN 0.537 nan 8.360 nan 0.000 0.401 137 E N 1.708 121.868 120.200 -0.066 0.000 2.077 137 E HA -0.184 4.171 4.350 0.009 0.000 0.193 137 E C 0.385 176.952 176.600 -0.055 0.000 0.989 137 E CA 1.195 57.556 56.400 -0.066 0.000 0.800 137 E CB 0.326 30.007 29.700 -0.031 0.000 0.746 137 E HN 0.400 nan 8.360 nan 0.000 0.452 138 D N -0.483 119.903 120.400 -0.023 0.000 2.514 138 D HA 0.095 4.740 4.640 0.009 0.000 0.249 138 D C 0.654 176.979 176.300 0.042 0.000 1.036 138 D CA -0.003 54.003 54.000 0.011 0.000 0.911 138 D CB 0.339 41.151 40.800 0.020 0.000 1.145 138 D HN 0.034 nan 8.370 nan 0.000 0.495 139 L N 2.323 123.575 121.223 0.049 0.000 2.483 139 L HA 0.075 4.421 4.340 0.009 0.000 0.276 139 L C 1.129 178.124 176.870 0.207 0.000 1.213 139 L CA 0.133 55.031 54.840 0.097 0.000 0.843 139 L CB 0.347 42.462 42.059 0.095 0.000 1.107 139 L HN 0.062 nan 8.230 nan 0.000 0.487 140 T N -0.398 114.237 114.554 0.135 0.000 2.849 140 T HA 0.182 4.537 4.350 0.009 0.000 0.284 140 T C 0.892 175.546 174.700 -0.077 0.000 1.004 140 T CA -0.839 61.298 62.100 0.061 0.000 1.021 140 T CB 1.397 70.177 68.868 -0.146 0.000 1.013 140 T HN 0.489 nan 8.240 nan 0.000 0.527 141 L N 0.845 121.666 121.223 -0.670 0.000 2.012 141 L HA 0.077 4.422 4.340 0.009 0.000 0.210 141 L C 2.270 178.936 176.870 -0.340 0.000 1.073 141 L CA 1.640 56.001 54.840 -0.799 0.000 0.748 141 L CB -0.986 40.229 42.059 -1.406 0.000 0.891 141 L HN 0.855 nan 8.230 nan 0.000 0.431 142 F N -0.727 118.917 119.950 -0.510 0.000 2.293 142 F HA -0.128 4.404 4.527 0.007 0.000 0.300 142 F C 2.296 177.908 175.800 -0.313 0.000 1.086 142 F CA 0.290 58.029 58.000 -0.435 0.000 1.375 142 F CB -0.611 38.101 39.000 -0.480 0.000 1.045 142 F HN 0.322 nan 8.300 nan 0.000 0.516 143 G N -0.193 108.582 108.800 -0.042 0.000 2.443 143 G HA2 -0.171 3.794 3.960 0.009 0.000 0.219 143 G HA3 -0.171 3.794 3.960 0.009 0.000 0.219 143 G C 1.634 176.515 174.900 -0.030 0.000 1.131 143 G CA 0.710 45.789 45.100 -0.036 0.000 0.775 143 G HN 0.205 nan 8.290 nan 0.000 0.547 144 V N 1.417 121.322 119.914 -0.016 0.000 2.358 144 V HA -0.145 3.980 4.120 0.009 0.000 0.246 144 V C 3.275 179.344 176.094 -0.042 0.000 1.047 144 V CA 2.443 64.743 62.300 0.000 0.000 1.035 144 V CB -0.532 31.319 31.823 0.047 0.000 0.658 144 V HN 0.646 nan 8.190 nan 0.000 0.452 145 T N -2.382 112.122 114.554 -0.083 0.000 3.035 145 T HA 0.088 4.444 4.350 0.009 0.000 0.259 145 T C 1.591 176.177 174.700 -0.189 0.000 1.078 145 T CA 0.723 62.751 62.100 -0.120 0.000 1.132 145 T CB -0.153 68.637 68.868 -0.130 0.000 0.900 145 T HN 0.368 nan 8.240 nan 0.000 0.480 146 L N 0.398 121.463 121.223 -0.264 0.000 2.554 146 L HA 0.443 4.788 4.340 0.009 0.000 0.225 146 L C 2.066 178.835 176.870 -0.167 0.000 1.104 146 L CA 0.361 54.980 54.840 -0.367 0.000 0.866 146 L CB -0.378 41.208 42.059 -0.788 0.000 1.047 146 L HN 0.549 nan 8.230 nan 0.000 0.468 147 G N 0.992 109.730 108.800 -0.104 0.000 2.143 147 G HA2 -0.286 3.679 3.960 0.009 0.000 0.248 147 G HA3 -0.286 3.679 3.960 0.009 0.000 0.248 147 G C 0.212 175.101 174.900 -0.019 0.000 0.991 147 G CA 0.403 45.477 45.100 -0.044 0.000 0.689 147 G HN 0.573 nan 8.290 nan 0.000 0.522 148 S N -2.229 113.453 115.700 -0.030 0.000 2.615 148 S HA 0.731 5.206 4.470 0.009 0.000 0.268 148 S C 0.225 174.818 174.600 -0.011 0.000 1.146 148 S CA 0.378 58.580 58.200 0.003 0.000 0.818 148 S CB 1.004 64.228 63.200 0.040 0.000 1.111 148 S HN 1.827 nan 8.310 nan 0.000 0.465 149 G N 0.051 108.861 108.800 0.018 0.000 2.544 149 G HA2 0.388 4.353 3.960 0.009 0.000 0.242 149 G HA3 0.388 4.353 3.960 0.009 0.000 0.242 149 G C 0.268 175.158 174.900 -0.017 0.000 1.247 149 G CA -0.363 44.746 45.100 0.014 0.000 0.840 149 G HN 0.820 nan 8.290 nan 0.000 0.578 150 F N 0.315 120.078 119.950 -0.313 0.000 2.134 150 F HA -0.071 4.460 4.527 0.007 0.000 0.299 150 F C 2.136 177.681 175.800 -0.426 0.000 1.097 150 F CA 1.446 59.161 58.000 -0.475 0.000 1.264 150 F CB -0.209 38.337 39.000 -0.756 0.000 1.001 150 F HN 0.619 nan 8.300 nan 0.000 0.479 151 W N 0.685 121.948 121.300 -0.061 0.000 2.388 151 W HA -0.154 4.509 4.660 0.006 0.000 0.294 151 W C 2.208 178.642 176.519 -0.141 0.000 1.212 151 W CA 0.712 57.957 57.345 -0.165 0.000 1.271 151 W CB -0.551 28.923 29.460 0.024 0.000 1.126 151 W HN -0.062 nan 8.180 nan 0.000 0.535 152 D N -0.164 120.298 120.400 0.104 0.000 2.144 152 D HA -0.182 4.464 4.640 0.009 0.000 0.200 152 D C 1.736 178.021 176.300 -0.025 0.000 0.978 152 D CA 1.086 55.115 54.000 0.050 0.000 0.833 152 D CB -0.927 39.913 40.800 0.067 0.000 0.961 152 D HN 0.117 nan 8.370 nan 0.000 0.470 153 F N 1.529 121.340 119.950 -0.232 0.000 2.126 153 F HA -0.130 4.402 4.527 0.008 0.000 0.299 153 F C 2.049 177.647 175.800 -0.337 0.000 1.096 153 F CA 1.120 58.938 58.000 -0.303 0.000 1.255 153 F CB -0.223 38.542 39.000 -0.391 0.000 0.997 153 F HN -0.125 nan 8.300 nan 0.000 0.479 154 L N -0.112 120.868 121.223 -0.406 0.000 2.131 154 L HA -0.203 4.142 4.340 0.009 0.000 0.210 154 L C 1.874 178.590 176.870 -0.256 0.000 1.092 154 L CA 1.300 55.896 54.840 -0.407 0.000 0.759 154 L CB -0.806 41.015 42.059 -0.397 0.000 0.903 154 L HN 0.088 nan 8.230 nan 0.000 0.435 155 D N 0.119 120.416 120.400 -0.173 0.000 2.264 155 D HA -0.123 4.523 4.640 0.009 0.000 0.208 155 D C 1.947 178.165 176.300 -0.136 0.000 0.966 155 D CA 1.098 55.036 54.000 -0.103 0.000 0.864 155 D CB 0.129 40.902 40.800 -0.045 0.000 0.933 155 D HN 0.267 nan 8.370 nan 0.000 0.499 156 K N -0.185 120.086 120.400 -0.216 0.000 2.367 156 K HA 0.143 4.468 4.320 0.009 0.000 0.194 156 K C 0.039 176.474 176.600 -0.274 0.000 1.027 156 K CA 0.063 56.223 56.287 -0.212 0.000 1.075 156 K CB 0.746 33.128 32.500 -0.196 0.000 0.845 156 K HN -0.029 nan 8.250 nan 0.000 0.529 157 N N 1.335 119.808 118.700 -0.377 0.000 2.746 157 N HA 0.136 4.881 4.740 0.009 0.000 0.250 157 N C -2.538 172.886 175.510 -0.143 0.000 1.146 157 N CA -1.206 51.657 53.050 -0.312 0.000 0.828 157 N CB 1.794 39.892 38.487 -0.649 0.000 1.158 157 N HN -0.183 nan 8.380 nan 0.000 0.519 158 P HA -0.195 nan 4.420 nan 0.000 0.216 158 P C 0.947 178.239 177.300 -0.014 0.000 1.157 158 P CA 1.575 64.651 63.100 -0.041 0.000 0.880 158 P CB 0.472 32.149 31.700 -0.037 0.000 0.791 159 E N -2.096 118.091 120.200 -0.021 0.000 2.153 159 E HA -0.204 4.151 4.350 0.009 0.000 0.194 159 E C 1.920 178.481 176.600 -0.065 0.000 0.988 159 E CA 1.042 57.408 56.400 -0.056 0.000 0.811 159 E CB -0.615 29.023 29.700 -0.104 0.000 0.746 159 E HN 0.403 nan 8.360 nan 0.000 0.466 160 Y N 1.145 121.412 120.300 -0.055 0.000 2.263 160 Y HA -0.132 4.424 4.550 0.010 0.000 0.292 160 Y C 2.311 178.241 175.900 0.050 0.000 1.130 160 Y CA 1.030 59.133 58.100 0.004 0.000 1.179 160 Y CB -0.167 38.263 38.460 -0.051 0.000 0.998 160 Y HN 0.096 nan 8.280 nan 0.000 0.532 161 N N -0.379 118.400 118.700 0.131 0.000 2.069 161 N HA -0.182 4.563 4.740 0.009 0.000 0.191 161 N C 1.508 177.136 175.510 0.197 0.000 1.031 161 N CA 2.025 55.153 53.050 0.130 0.000 0.852 161 N CB -0.067 38.446 38.487 0.042 0.000 1.018 161 N HN 0.277 nan 8.380 nan 0.000 0.423 162 T N -0.280 114.343 114.554 0.115 0.000 2.708 162 T HA -0.117 4.238 4.350 0.009 0.000 0.266 162 T C 2.012 176.775 174.700 0.106 0.000 1.037 162 T CA 1.396 63.551 62.100 0.092 0.000 1.146 162 T CB -0.458 68.432 68.868 0.036 0.000 0.865 162 T HN 0.269 nan 8.240 nan 0.000 0.435 163 S N 0.546 116.305 115.700 0.098 0.000 2.359 163 S HA -0.142 4.333 4.470 0.009 0.000 0.224 163 S C 1.781 176.490 174.600 0.181 0.000 1.035 163 S CA 1.307 59.563 58.200 0.094 0.000 1.018 163 S CB -0.595 62.631 63.200 0.044 0.000 0.876 163 S HN 0.464 nan 8.310 nan 0.000 0.448 164 F N 3.018 123.055 119.950 0.145 0.000 2.102 164 F HA -0.080 4.455 4.527 0.013 0.000 0.298 164 F C 2.097 178.001 175.800 0.172 0.000 1.105 164 F CA 1.989 60.115 58.000 0.210 0.000 1.239 164 F CB -0.733 38.441 39.000 0.289 0.000 0.991 164 F HN 0.244 nan 8.300 nan 0.000 0.474 165 N N 0.819 119.641 118.700 0.204 0.000 2.104 165 N HA -0.188 4.557 4.740 0.009 0.000 0.190 165 N C 1.419 176.921 175.510 -0.013 0.000 1.024 165 N CA 1.699 54.792 53.050 0.072 0.000 0.853 165 N CB -0.733 37.840 38.487 0.143 0.000 1.008 165 N HN 0.380 nan 8.380 nan 0.000 0.424 166 D N 0.828 121.235 120.400 0.012 0.000 2.178 166 D HA 0.005 4.650 4.640 0.009 0.000 0.202 166 D C 1.010 177.291 176.300 -0.032 0.000 0.974 166 D CA 0.490 54.490 54.000 -0.000 0.000 0.841 166 D CB -0.286 40.522 40.800 0.013 0.000 0.953 166 D HN 0.223 nan 8.370 nan 0.000 0.478 170 S N 1.649 117.360 115.700 0.019 0.000 2.383 170 S HA -0.196 4.279 4.470 0.009 0.000 0.229 170 S C 1.115 175.749 174.600 0.055 0.000 1.030 170 S CA 1.808 60.026 58.200 0.031 0.000 1.002 170 S CB -0.452 62.760 63.200 0.019 0.000 0.829 170 S HN 0.728 nan 8.310 nan 0.000 0.467 171 D N 1.127 121.576 120.400 0.082 0.000 2.440 171 D HA 0.175 4.820 4.640 0.009 0.000 0.216 171 D C 1.598 177.969 176.300 0.117 0.000 1.150 171 D CA 0.576 54.642 54.000 0.110 0.000 0.832 171 D CB -0.238 40.655 40.800 0.155 0.000 0.992 171 D HN 0.526 nan 8.370 nan 0.000 0.502 172 S N 1.201 116.962 115.700 0.103 0.000 2.368 172 S HA -0.206 4.269 4.470 0.009 0.000 0.224 172 S C 1.794 176.436 174.600 0.069 0.000 1.029 172 S CA 0.567 58.827 58.200 0.100 0.000 0.988 172 S CB -0.306 62.948 63.200 0.089 0.000 0.838 172 S HN 0.145 nan 8.310 nan 0.000 0.462 173 K N 1.135 121.568 120.400 0.054 0.000 2.044 173 K HA -0.030 4.296 4.320 0.009 0.000 0.210 173 K C 2.226 178.846 176.600 0.034 0.000 1.049 173 K CA 1.533 57.842 56.287 0.037 0.000 0.927 173 K CB -0.644 31.873 32.500 0.029 0.000 0.713 173 K HN 0.343 nan 8.250 nan 0.000 0.443 174 L N 0.938 122.186 121.223 0.042 0.000 2.046 174 L HA -0.199 4.146 4.340 0.009 0.000 0.208 174 L C 2.353 179.243 176.870 0.035 0.000 1.077 174 L CA 1.307 56.170 54.840 0.037 0.000 0.747 174 L CB -0.210 41.877 42.059 0.047 0.000 0.896 174 L HN 0.212 nan 8.230 nan 0.000 0.432 175 I N -0.616 119.979 120.570 0.043 0.000 2.286 175 I HA -0.243 3.932 4.170 0.009 0.000 0.245 175 I C 2.067 178.198 176.117 0.024 0.000 1.104 175 I CA 0.787 62.102 61.300 0.024 0.000 1.397 175 I CB -0.445 37.559 38.000 0.007 0.000 1.072 175 I HN 0.295 nan 8.210 nan 0.000 0.417 176 N N 1.112 119.833 118.700 0.034 0.000 2.188 176 N HA -0.084 4.661 4.740 0.009 0.000 0.184 176 N C 1.978 177.500 175.510 0.021 0.000 1.018 176 N CA 1.212 54.283 53.050 0.035 0.000 0.858 176 N CB -0.285 38.224 38.487 0.038 0.000 0.989 176 N HN 0.333 nan 8.380 nan 0.000 0.426 177 L N 0.573 121.802 121.223 0.011 0.000 2.093 177 L HA -0.037 4.308 4.340 0.009 0.000 0.208 177 L C 2.370 179.246 176.870 0.010 0.000 1.085 177 L CA 0.812 55.650 54.840 -0.004 0.000 0.755 177 L CB -0.377 41.678 42.059 -0.006 0.000 0.904 177 L HN 0.101 nan 8.230 nan 0.000 0.435 178 A N 0.030 122.864 122.820 0.023 0.000 1.902 178 A HA -0.221 4.104 4.320 0.009 0.000 0.217 178 A C 2.188 179.805 177.584 0.054 0.000 1.181 178 A CA 1.617 53.674 52.037 0.035 0.000 0.623 178 A CB -0.629 18.390 19.000 0.031 0.000 0.818 178 A HN 0.332 nan 8.150 nan 0.000 0.443 179 L N 0.696 121.956 121.223 0.061 0.000 2.046 179 L HA -0.163 4.182 4.340 0.009 0.000 0.208 179 L C 2.464 179.458 176.870 0.206 0.000 1.077 179 L CA 2.646 57.554 54.840 0.113 0.000 0.747 179 L CB -0.557 41.575 42.059 0.121 0.000 0.896 179 L HN 0.534 nan 8.230 nan 0.000 0.432 180 R N -1.135 119.426 120.500 0.101 0.000 2.189 180 R HA -0.055 4.290 4.340 0.009 0.000 0.223 180 R C 1.413 177.748 176.300 0.058 0.000 1.092 180 R CA 1.524 57.634 56.100 0.016 0.000 0.989 180 R CB -1.342 28.868 30.300 -0.149 0.000 0.876 180 R HN 0.289 nan 8.270 nan 0.000 0.457 181 D N 0.070 120.503 120.400 0.054 0.000 2.363 181 D HA 0.002 4.647 4.640 0.009 0.000 0.220 181 D C -0.321 176.049 176.300 0.116 0.000 0.994 181 D CA 0.395 54.432 54.000 0.062 0.000 0.890 181 D CB -0.085 40.739 40.800 0.041 0.000 0.906 181 D HN 0.224 nan 8.370 nan 0.000 0.530 182 C N 2.314 121.685 119.300 0.118 0.000 2.262 182 C HA 0.098 4.563 4.460 0.009 0.000 0.413 182 C C 1.645 176.611 174.990 -0.040 0.000 1.019 182 C CA -1.161 57.836 59.018 -0.035 0.000 1.320 182 C CB -0.761 26.762 27.740 -0.360 0.000 1.657 182 C HN 0.218 nan 8.230 nan 0.000 0.510 183 D N 2.029 122.503 120.400 0.124 0.000 2.182 183 D HA -0.163 4.482 4.640 0.009 0.000 0.201 183 D C 1.731 178.060 176.300 0.048 0.000 0.986 183 D CA 1.410 55.507 54.000 0.161 0.000 0.847 183 D CB -0.093 40.819 40.800 0.187 0.000 0.942 183 D HN 0.767 nan 8.370 nan 0.000 0.467 184 F N 0.208 120.200 119.950 0.069 0.000 2.269 184 F HA -0.107 4.425 4.527 0.009 0.000 0.301 184 F C 2.019 177.783 175.800 -0.059 0.000 1.082 184 F CA 0.439 58.445 58.000 0.010 0.000 1.360 184 F CB -0.917 38.087 39.000 0.008 0.000 1.041 184 F HN -0.214 nan 8.300 nan 0.000 0.512 185 V N 0.020 119.413 119.914 -0.869 0.000 2.379 185 V HA -0.203 3.922 4.120 0.009 0.000 0.245 185 V C 1.880 177.509 176.094 -0.774 0.000 1.044 185 V CA 1.727 63.524 62.300 -0.837 0.000 1.036 185 V CB -0.746 30.389 31.823 -1.147 0.000 0.664 185 V HN 0.353 nan 8.190 nan 0.000 0.453 186 F N -1.224 118.500 119.950 -0.377 0.000 2.746 186 F HA 0.252 4.785 4.527 0.010 0.000 0.297 186 F C 0.778 176.352 175.800 -0.376 0.000 1.113 186 F CA -0.576 57.128 58.000 -0.493 0.000 1.367 186 F CB -0.072 38.314 39.000 -1.024 0.000 1.111 186 F HN 0.052 nan 8.300 nan 0.000 0.590 187 D N 0.705 121.054 120.400 -0.084 0.000 2.531 187 D HA 0.222 4.867 4.640 0.009 0.000 0.239 187 D C 1.430 177.704 176.300 -0.044 0.000 1.144 187 D CA 1.559 55.539 54.000 -0.033 0.000 0.869 187 D CB 0.642 41.454 40.800 0.021 0.000 1.160 187 D HN 0.426 nan 8.370 nan 0.000 0.484 188 G N 2.163 110.943 108.800 -0.032 0.000 2.245 188 G HA2 -0.293 3.672 3.960 0.009 0.000 0.264 188 G HA3 -0.293 3.672 3.960 0.009 0.000 0.264 188 G C 0.507 175.383 174.900 -0.040 0.000 0.985 188 G CA 0.006 45.090 45.100 -0.026 0.000 0.625 188 G HN 0.498 nan 8.290 nan 0.000 0.536 189 L N 0.521 121.703 121.223 -0.068 0.000 2.426 189 L HA 0.316 4.661 4.340 0.009 0.000 0.271 189 L C 1.465 178.309 176.870 -0.044 0.000 1.169 189 L CA 0.139 54.939 54.840 -0.067 0.000 0.836 189 L CB 0.678 42.682 42.059 -0.093 0.000 1.112 189 L HN 0.280 nan 8.230 nan 0.000 0.465 190 E N 0.693 120.873 120.200 -0.032 0.000 2.447 190 E HA 0.069 4.424 4.350 0.009 0.000 0.204 190 E C -0.192 176.399 176.600 -0.016 0.000 0.977 190 E CA 0.109 56.498 56.400 -0.019 0.000 0.950 190 E CB 0.885 30.577 29.700 -0.014 0.000 0.975 190 E HN 0.712 nan 8.360 nan 0.000 0.496 191 S N 0.149 115.835 115.700 -0.024 0.000 2.547 191 S HA 0.639 5.115 4.470 0.009 0.000 0.270 191 S C -0.988 173.594 174.600 -0.030 0.000 1.150 191 S CA -0.944 57.244 58.200 -0.020 0.000 0.850 191 S CB 2.102 65.287 63.200 -0.024 0.000 1.118 191 S HN 0.144 nan 8.310 nan 0.000 0.461 192 I N 1.175 121.734 120.570 -0.019 0.000 2.827 192 I HA 0.746 4.921 4.170 0.009 0.000 0.298 192 I C -1.684 174.418 176.117 -0.025 0.000 1.235 192 I CA -0.947 60.336 61.300 -0.028 0.000 1.021 192 I CB 2.035 40.040 38.000 0.007 0.000 1.259 192 I HN 0.745 nan 8.210 nan 0.000 0.427 193 V N 6.074 125.961 119.914 -0.044 0.000 2.448 193 V HA 0.487 4.613 4.120 0.009 0.000 0.295 193 V C -1.125 174.965 176.094 -0.007 0.000 1.025 193 V CA -0.277 62.002 62.300 -0.034 0.000 0.859 193 V CB 1.705 33.471 31.823 -0.096 0.000 0.988 193 V HN 0.746 nan 8.190 nan 0.000 0.431 194 D N 5.608 126.032 120.400 0.040 0.000 2.411 194 D HA 0.256 4.901 4.640 0.009 0.000 0.225 194 D C -0.314 176.064 176.300 0.129 0.000 1.156 194 D CA 0.043 54.082 54.000 0.065 0.000 0.874 194 D CB 1.274 42.117 40.800 0.071 0.000 1.034 194 D HN 0.352 nan 8.370 nan 0.000 0.502 195 V N 3.709 123.691 119.914 0.114 0.000 2.455 195 V HA 0.434 4.559 4.120 0.009 0.000 0.273 195 V C 1.466 177.671 176.094 0.185 0.000 1.045 195 V CA 0.318 62.742 62.300 0.208 0.000 0.976 195 V CB 0.801 32.673 31.823 0.081 0.000 0.993 195 V HN 0.866 nan 8.190 nan 0.000 0.475 196 G N 4.325 113.245 108.800 0.200 0.000 2.225 196 G HA2 -0.180 3.785 3.960 0.009 0.000 0.264 196 G HA3 -0.180 3.785 3.960 0.009 0.000 0.264 196 G C 0.818 175.795 174.900 0.128 0.000 1.060 196 G CA 0.100 45.264 45.100 0.107 0.000 0.833 196 G HN 1.313 nan 8.290 nan 0.000 0.498 197 G N -0.519 108.363 108.800 0.135 0.000 2.848 197 G HA2 0.489 4.454 3.960 0.009 0.000 0.208 197 G HA3 0.489 4.454 3.960 0.009 0.000 0.208 197 G C 1.776 176.765 174.900 0.149 0.000 1.152 197 G CA 1.441 46.623 45.100 0.137 0.000 0.789 197 G HN 2.060 nan 8.290 nan 0.000 0.531 198 G N 0.343 109.227 108.800 0.141 0.000 2.591 198 G HA2 -0.347 3.618 3.960 0.009 0.000 0.298 198 G HA3 -0.347 3.618 3.960 0.009 0.000 0.298 198 G C 1.315 176.321 174.900 0.177 0.000 1.195 198 G CA 1.727 46.920 45.100 0.156 0.000 0.989 198 G HN 1.196 nan 8.290 nan 0.000 0.551 199 T N -1.391 113.270 114.554 0.179 0.000 3.188 199 T HA 0.489 4.844 4.350 0.009 0.000 0.250 199 T C 2.048 176.939 174.700 0.318 0.000 1.077 199 T CA 1.348 63.563 62.100 0.191 0.000 0.967 199 T CB 0.191 69.125 68.868 0.110 0.000 1.006 199 T HN 2.738 nan 8.240 nan 0.000 0.552 200 G N 0.828 109.794 108.800 0.277 0.000 2.132 200 G HA2 -0.309 3.656 3.960 0.009 0.000 0.234 200 G HA3 -0.309 3.656 3.960 0.009 0.000 0.234 200 G C 0.769 175.750 174.900 0.135 0.000 0.989 200 G CA 0.329 45.554 45.100 0.208 0.000 0.676 200 G HN 0.497 nan 8.290 nan 0.000 0.522 201 T N 0.586 115.215 114.554 0.125 0.000 2.652 201 T HA -0.151 4.204 4.350 0.009 0.000 0.267 201 T C 2.535 177.279 174.700 0.074 0.000 1.039 201 T CA 2.360 64.516 62.100 0.094 0.000 1.153 201 T CB -0.432 68.492 68.868 0.093 0.000 0.863 201 T HN 0.463 nan 8.240 nan 0.000 0.428 202 T N 1.948 116.551 114.554 0.082 0.000 2.737 202 T HA 0.012 4.367 4.350 0.009 0.000 0.265 202 T C 2.443 177.176 174.700 0.056 0.000 1.038 202 T CA 1.165 63.308 62.100 0.072 0.000 1.144 202 T CB -0.637 68.284 68.868 0.088 0.000 0.866 202 T HN 0.434 nan 8.240 nan 0.000 0.434 203 A N 1.736 124.586 122.820 0.050 0.000 1.940 203 A HA -0.164 4.161 4.320 0.009 0.000 0.219 203 A C 2.238 179.827 177.584 0.007 0.000 1.176 203 A CA 1.735 53.785 52.037 0.022 0.000 0.631 203 A CB -0.479 18.506 19.000 -0.025 0.000 0.814 203 A HN 0.479 nan 8.150 nan 0.000 0.446 204 K N -0.550 119.860 120.400 0.017 0.000 2.057 204 K HA -0.033 4.292 4.320 0.009 0.000 0.207 204 K C 1.745 178.338 176.600 -0.011 0.000 1.049 204 K CA 1.510 57.803 56.287 0.011 0.000 0.931 204 K CB -0.313 32.208 32.500 0.034 0.000 0.714 204 K HN 0.542 nan 8.250 nan 0.000 0.440 205 I N 0.806 121.370 120.570 -0.011 0.000 2.315 205 I HA -0.244 3.931 4.170 0.009 0.000 0.248 205 I C 2.129 178.194 176.117 -0.087 0.000 1.117 205 I CA 1.056 62.329 61.300 -0.045 0.000 1.404 205 I CB -0.154 37.829 38.000 -0.029 0.000 1.071 205 I HN 0.126 nan 8.210 nan 0.000 0.419 206 I N 0.092 120.632 120.570 -0.050 0.000 2.179 206 I HA -0.338 3.837 4.170 0.009 0.000 0.242 206 I C 2.566 178.669 176.117 -0.024 0.000 1.088 206 I CA 1.263 62.526 61.300 -0.060 0.000 1.357 206 I CB -0.423 37.585 38.000 0.013 0.000 1.051 206 I HN 0.342 nan 8.210 nan 0.000 0.409 207 C N 0.504 119.796 119.300 -0.014 0.000 2.435 207 C HA -0.107 4.358 4.460 0.009 0.000 0.279 207 C C 2.589 177.549 174.990 -0.051 0.000 1.321 207 C CA 0.602 59.617 59.018 -0.005 0.000 1.752 207 C CB -1.089 26.648 27.740 -0.005 0.000 1.959 207 C HN 0.483 nan 8.230 nan 0.000 0.500 208 E N 0.173 120.320 120.200 -0.088 0.000 2.204 208 E HA -0.132 4.223 4.350 0.009 0.000 0.194 208 E C 2.033 178.512 176.600 -0.201 0.000 0.989 208 E CA 1.438 57.770 56.400 -0.114 0.000 0.824 208 E CB -0.033 29.609 29.700 -0.097 0.000 0.756 208 E HN 0.621 nan 8.360 nan 0.000 0.477 209 T N -0.239 114.113 114.554 -0.336 0.000 2.976 209 T HA 0.038 4.393 4.350 0.009 0.000 0.257 209 T C 0.230 174.427 174.700 -0.838 0.000 1.051 209 T CA 0.642 62.339 62.100 -0.672 0.000 1.141 209 T CB 0.100 68.367 68.868 -1.001 0.000 0.881 209 T HN 0.002 nan 8.240 nan 0.000 0.461 210 F N 0.950 120.800 119.950 -0.167 0.000 2.564 210 F HA 0.370 4.904 4.527 0.012 0.000 0.361 210 F C -2.173 173.577 175.800 -0.083 0.000 1.161 210 F CA -2.400 55.523 58.000 -0.129 0.000 1.198 210 F CB 1.514 40.408 39.000 -0.177 0.000 1.424 210 F HN -0.061 nan 8.300 nan 0.000 0.517 211 P HA -0.172 nan 4.420 nan 0.000 0.218 211 P C 0.841 178.166 177.300 0.042 0.000 1.146 211 P CA 1.515 64.629 63.100 0.024 0.000 0.813 211 P CB 0.177 31.876 31.700 -0.001 0.000 0.778 212 K N -1.691 118.749 120.400 0.066 0.000 2.393 212 K HA 0.109 4.434 4.320 0.009 0.000 0.193 212 K C 0.408 177.035 176.600 0.045 0.000 1.026 212 K CA -0.297 56.019 56.287 0.049 0.000 1.064 212 K CB -0.037 32.491 32.500 0.047 0.000 0.833 212 K HN 0.070 nan 8.250 nan 0.000 0.521 213 L N 2.191 123.453 121.223 0.065 0.000 2.331 213 L HA 0.121 4.466 4.340 0.009 0.000 0.278 213 L C -0.176 176.712 176.870 0.030 0.000 1.106 213 L CA -0.039 54.827 54.840 0.044 0.000 0.824 213 L CB 0.664 42.757 42.059 0.057 0.000 1.142 213 L HN -0.115 nan 8.230 nan 0.000 0.443 214 K N 5.075 125.483 120.400 0.014 0.000 2.297 214 K HA 0.297 4.623 4.320 0.009 0.000 0.286 214 K C -1.297 175.304 176.600 0.002 0.000 1.053 214 K CA -0.423 55.866 56.287 0.004 0.000 0.940 214 K CB 0.549 33.048 32.500 -0.002 0.000 1.019 214 K HN 0.742 nan 8.250 nan 0.000 0.475 215 C N 6.482 125.777 119.300 -0.009 0.000 2.441 215 C HA 0.601 5.066 4.460 0.009 0.000 0.318 215 C C -0.725 174.235 174.990 -0.050 0.000 1.222 215 C CA -0.788 58.220 59.018 -0.016 0.000 1.474 215 C CB -0.074 27.660 27.740 -0.011 0.000 2.125 215 C HN 0.875 nan 8.230 nan 0.000 0.479 216 I N 6.013 126.560 120.570 -0.038 0.000 2.389 216 I HA 0.349 4.524 4.170 0.009 0.000 0.288 216 I C -0.362 175.742 176.117 -0.023 0.000 0.999 216 I CA -0.521 60.756 61.300 -0.039 0.000 1.129 216 I CB 1.867 39.870 38.000 0.006 0.000 1.288 216 I HN 0.302 nan 8.210 nan 0.000 0.444 217 V N 6.990 126.840 119.914 -0.107 0.000 2.368 217 V HA 0.194 4.319 4.120 0.009 0.000 0.266 217 V C -0.465 175.713 176.094 0.141 0.000 1.045 217 V CA -0.295 61.984 62.300 -0.036 0.000 0.899 217 V CB 0.723 32.409 31.823 -0.228 0.000 1.006 217 V HN 0.411 nan 8.190 nan 0.000 0.470 218 F N 5.461 125.424 119.950 0.021 0.000 2.402 218 F HA 0.682 5.214 4.527 0.008 0.000 0.355 218 F C -0.148 175.682 175.800 0.050 0.000 1.123 218 F CA -0.074 57.948 58.000 0.037 0.000 1.021 218 F CB 0.896 39.900 39.000 0.007 0.000 1.160 218 F HN 0.561 nan 8.300 nan 0.000 0.451 219 D N 3.801 123.904 120.400 -0.496 0.000 2.838 219 D HA 0.303 4.948 4.640 0.009 0.000 0.334 219 D C -0.883 175.152 176.300 -0.443 0.000 1.315 219 D CA -0.616 53.156 54.000 -0.380 0.000 0.917 219 D CB 1.894 42.636 40.800 -0.096 0.000 1.435 219 D HN 0.488 nan 8.370 nan 0.000 0.517 220 R N 0.672 121.022 120.500 -0.250 0.000 2.643 220 R HA 0.181 4.526 4.340 0.009 0.000 0.270 220 R C -1.556 174.673 176.300 -0.118 0.000 1.061 220 R CA -0.880 55.120 56.100 -0.167 0.000 1.107 220 R CB 0.183 30.436 30.300 -0.078 0.000 0.999 220 R HN 0.195 nan 8.270 nan 0.000 0.460 221 P HA -0.274 nan 4.420 nan 0.000 0.216 221 P C 1.101 178.379 177.300 -0.036 0.000 1.157 221 P CA 1.390 64.460 63.100 -0.050 0.000 0.880 221 P CB 0.141 31.826 31.700 -0.026 0.000 0.791 222 Q N -0.607 119.177 119.800 -0.026 0.000 2.291 222 Q HA -0.107 4.238 4.340 0.009 0.000 0.205 222 Q C 1.666 177.655 176.000 -0.019 0.000 0.970 222 Q CA 1.048 56.840 55.803 -0.019 0.000 0.876 222 Q CB -0.255 28.476 28.738 -0.011 0.000 0.935 222 Q HN 0.060 nan 8.270 nan 0.000 0.455 223 V N -0.058 119.846 119.914 -0.018 0.000 2.535 223 V HA -0.128 3.997 4.120 0.009 0.000 0.246 223 V C 1.942 178.023 176.094 -0.021 0.000 1.045 223 V CA 1.418 63.717 62.300 -0.002 0.000 1.058 223 V CB 0.524 32.354 31.823 0.012 0.000 0.689 223 V HN 0.518 nan 8.190 nan 0.000 0.461 224 V N -0.299 119.594 119.914 -0.035 0.000 3.647 224 V HA 0.220 4.345 4.120 0.009 0.000 0.279 224 V C 0.899 176.924 176.094 -0.115 0.000 1.314 224 V CA -0.144 62.116 62.300 -0.067 0.000 1.125 224 V CB -0.935 30.919 31.823 0.051 0.000 0.907 224 V HN 0.758 nan 8.190 nan 0.000 0.434 225 E N 1.191 121.347 120.200 -0.074 0.000 2.413 225 E HA 0.101 4.456 4.350 0.009 0.000 0.263 225 E C 0.350 176.894 176.600 -0.093 0.000 1.015 225 E CA 0.298 56.659 56.400 -0.065 0.000 0.916 225 E CB -0.001 29.675 29.700 -0.040 0.000 0.947 225 E HN 0.309 nan 8.360 nan 0.000 0.440 226 N N 0.521 119.171 118.700 -0.084 0.000 2.936 226 N HA -0.182 4.563 4.740 0.009 0.000 0.236 226 N C -0.565 174.859 175.510 -0.143 0.000 0.930 226 N CA 1.079 54.076 53.050 -0.087 0.000 0.966 226 N CB -1.295 37.152 38.487 -0.067 0.000 1.090 226 N HN 0.538 nan 8.380 nan 0.000 0.592 227 L N 1.161 122.228 121.223 -0.261 0.000 2.350 227 L HA 0.338 4.683 4.340 0.009 0.000 0.275 227 L C 0.488 177.156 176.870 -0.336 0.000 1.099 227 L CA -0.018 54.551 54.840 -0.452 0.000 0.808 227 L CB 1.299 42.744 42.059 -1.023 0.000 1.149 227 L HN -0.071 nan 8.230 nan 0.000 0.442 228 S N 0.968 116.571 115.700 -0.163 0.000 2.472 228 S HA 0.634 5.109 4.470 0.009 0.000 0.303 228 S C 0.322 175.061 174.600 0.231 0.000 1.099 228 S CA -0.626 57.598 58.200 0.039 0.000 1.077 228 S CB 1.910 65.128 63.200 0.031 0.000 1.031 228 S HN 0.789 nan 8.310 nan 0.000 0.487 229 G N 1.287 110.284 108.800 0.327 0.000 2.606 229 G HA2 0.738 4.704 3.960 0.009 0.000 0.262 229 G HA3 0.738 4.704 3.960 0.009 0.000 0.262 229 G C -0.755 174.231 174.900 0.143 0.000 1.394 229 G CA -0.627 44.655 45.100 0.304 0.000 1.044 229 G HN 1.107 nan 8.290 nan 0.000 0.553 230 S N -1.789 113.962 115.700 0.085 0.000 2.579 230 S HA 0.348 4.823 4.470 0.009 0.000 0.290 230 S C -0.788 173.831 174.600 0.031 0.000 1.123 230 S CA -0.658 57.574 58.200 0.054 0.000 0.894 230 S CB 0.929 64.161 63.200 0.053 0.000 1.095 230 S HN 1.473 nan 8.310 nan 0.000 0.450 231 N N 2.645 121.360 118.700 0.025 0.000 2.596 231 N HA -0.245 4.500 4.740 0.009 0.000 0.299 231 N C 0.663 176.180 175.510 0.011 0.000 1.361 231 N CA 1.782 54.842 53.050 0.017 0.000 0.708 231 N CB -0.606 37.890 38.487 0.014 0.000 1.039 231 N HN 0.904 nan 8.380 nan 0.000 0.496 232 N N -0.702 118.003 118.700 0.008 0.000 2.932 232 N HA -0.290 4.455 4.740 0.009 0.000 0.227 232 N C -0.057 175.445 175.510 -0.013 0.000 0.854 232 N CA 1.666 54.717 53.050 0.002 0.000 1.064 232 N CB -0.924 37.568 38.487 0.008 0.000 1.029 232 N HN 0.654 nan 8.380 nan 0.000 0.619 233 L N 1.629 122.839 121.223 -0.023 0.000 2.287 233 L HA 0.507 4.852 4.340 0.009 0.000 0.287 233 L C 0.187 177.001 176.870 -0.094 0.000 1.022 233 L CA -0.191 54.603 54.840 -0.076 0.000 0.814 233 L CB 1.204 43.213 42.059 -0.084 0.000 1.217 233 L HN 0.270 nan 8.230 nan 0.000 0.420 234 T N 0.059 114.524 114.554 -0.147 0.000 2.901 234 T HA 0.553 4.908 4.350 0.009 0.000 0.293 234 T C -1.007 173.548 174.700 -0.242 0.000 1.084 234 T CA -0.658 61.388 62.100 -0.089 0.000 1.008 234 T CB 1.406 70.278 68.868 0.006 0.000 1.170 234 T HN 0.320 nan 8.240 nan 0.000 0.509 235 Y N -0.280 120.052 120.300 0.054 0.000 2.393 235 Y HA 0.657 5.211 4.550 0.006 0.000 0.341 235 Y C -0.363 175.579 175.900 0.069 0.000 0.988 235 Y CA -1.039 57.096 58.100 0.059 0.000 1.078 235 Y CB 2.177 40.659 38.460 0.037 0.000 1.203 235 Y HN 0.539 nan 8.280 nan 0.000 0.453 236 V N 2.530 122.580 119.914 0.227 0.000 2.483 236 V HA 0.633 4.758 4.120 0.009 0.000 0.297 236 V C 0.129 176.285 176.094 0.103 0.000 1.027 236 V CA -0.961 61.465 62.300 0.210 0.000 0.855 236 V CB 1.809 33.817 31.823 0.308 0.000 0.995 236 V HN 0.950 nan 8.190 nan 0.000 0.424 237 G N 2.374 111.196 108.800 0.037 0.000 2.338 237 G HA2 0.707 4.673 3.960 0.009 0.000 0.298 237 G HA3 0.707 4.673 3.960 0.009 0.000 0.298 237 G C 0.084 174.913 174.900 -0.118 0.000 1.140 237 G CA 0.364 45.403 45.100 -0.101 0.000 0.860 237 G HN 1.206 nan 8.290 nan 0.000 0.470 238 G N 0.566 109.154 108.800 -0.355 0.000 2.494 238 G HA2 0.503 4.468 3.960 0.009 0.000 0.308 238 G HA3 0.503 4.468 3.960 0.009 0.000 0.308 238 G C -1.870 172.941 174.900 -0.148 0.000 1.263 238 G CA -0.290 44.739 45.100 -0.118 0.000 0.840 238 G HN 0.726 nan 8.290 nan 0.000 0.479 242 T N -1.688 112.976 114.554 0.183 0.000 3.085 242 T HA 0.308 4.663 4.350 0.009 0.000 0.241 242 T C 0.193 174.937 174.700 0.073 0.000 0.988 242 T CA 0.842 63.017 62.100 0.126 0.000 1.117 242 T CB 0.791 69.739 68.868 0.133 0.000 0.978 242 T HN 0.001 nan 8.240 nan 0.000 0.454 243 S N 0.132 115.878 115.700 0.076 0.000 2.582 243 S HA 0.568 5.043 4.470 0.009 0.000 0.287 243 S C -1.974 172.566 174.600 -0.100 0.000 1.146 243 S CA -0.752 57.448 58.200 -0.000 0.000 0.941 243 S CB 0.546 63.758 63.200 0.020 0.000 1.115 243 S HN 0.275 nan 8.310 nan 0.000 0.458 244 I N 4.753 125.166 120.570 -0.261 0.000 2.404 244 I HA 0.427 4.602 4.170 0.009 0.000 0.293 244 I C -2.175 173.680 176.117 -0.437 0.000 0.992 244 I CA -2.533 58.399 61.300 -0.613 0.000 1.149 244 I CB 2.149 39.858 38.000 -0.486 0.000 1.315 244 I HN 0.455 nan 8.210 nan 0.000 0.446 245 P HA 0.032 nan 4.420 nan 0.000 0.266 245 P C -0.870 176.321 177.300 -0.181 0.000 1.195 245 P CA 0.001 62.956 63.100 -0.242 0.000 0.768 245 P CB 0.203 31.793 31.700 -0.183 0.000 0.838 246 N N 0.823 119.455 118.700 -0.114 0.000 2.454 246 N HA 0.337 5.082 4.740 0.009 0.000 0.254 246 N C -0.261 175.201 175.510 -0.080 0.000 1.228 246 N CA 0.148 53.145 53.050 -0.088 0.000 0.900 246 N CB 0.246 38.697 38.487 -0.060 0.000 1.089 246 N HN 0.457 nan 8.380 nan 0.000 0.449 247 A N 1.109 123.883 122.820 -0.076 0.000 2.586 247 A HA 0.256 4.581 4.320 0.009 0.000 0.290 247 A C -0.373 177.174 177.584 -0.061 0.000 1.086 247 A CA -0.737 51.261 52.037 -0.065 0.000 0.665 247 A CB 0.879 19.835 19.000 -0.072 0.000 1.279 247 A HN 0.561 nan 8.150 nan 0.000 0.423 248 D N 0.128 120.495 120.400 -0.056 0.000 2.219 248 D HA 0.308 4.954 4.640 0.009 0.000 0.205 248 D C 0.781 177.037 176.300 -0.073 0.000 0.970 248 D CA 2.191 56.157 54.000 -0.056 0.000 0.851 248 D CB 0.205 40.974 40.800 -0.052 0.000 0.943 248 D HN 0.960 nan 8.370 nan 0.000 0.488 249 A N -0.561 122.204 122.820 -0.091 0.000 2.612 249 A HA 0.562 4.887 4.320 0.009 0.000 0.293 249 A C -1.271 176.242 177.584 -0.117 0.000 1.075 249 A CA -0.588 51.376 52.037 -0.121 0.000 0.680 249 A CB 1.611 20.506 19.000 -0.175 0.000 1.279 249 A HN -0.115 nan 8.150 nan 0.000 0.411 250 V N 1.225 121.061 119.914 -0.130 0.000 2.628 250 V HA 0.639 4.765 4.120 0.009 0.000 0.306 250 V C -0.816 175.199 176.094 -0.131 0.000 1.045 250 V CA -0.537 61.694 62.300 -0.116 0.000 0.905 250 V CB 1.556 33.313 31.823 -0.111 0.000 0.997 250 V HN 0.901 nan 8.190 nan 0.000 0.436 251 L N 5.849 127.018 121.223 -0.089 0.000 2.322 251 L HA 0.669 5.014 4.340 0.009 0.000 0.281 251 L C -1.020 175.827 176.870 -0.037 0.000 1.014 251 L CA 0.002 54.792 54.840 -0.083 0.000 0.815 251 L CB 1.457 43.492 42.059 -0.039 0.000 1.247 251 L HN 0.569 nan 8.230 nan 0.000 0.421 252 L N 5.679 126.875 121.223 -0.045 0.000 2.401 252 L HA 0.484 4.829 4.340 0.009 0.000 0.263 252 L C -0.498 176.396 176.870 0.041 0.000 1.004 252 L CA -0.452 54.401 54.840 0.022 0.000 0.881 252 L CB 1.112 43.182 42.059 0.017 0.000 1.219 252 L HN 0.601 nan 8.230 nan 0.000 0.441 253 K N 3.349 123.798 120.400 0.081 0.000 2.240 253 K HA 0.283 4.608 4.320 0.009 0.000 0.271 253 K C -0.220 176.523 176.600 0.238 0.000 1.018 253 K CA -0.375 55.947 56.287 0.058 0.000 0.874 253 K CB 0.447 32.966 32.500 0.032 0.000 1.098 253 K HN 0.459 nan 8.250 nan 0.000 0.458 254 Y N 3.449 123.799 120.300 0.084 0.000 3.589 254 Y HA -0.308 4.245 4.550 0.005 0.000 0.218 254 Y C 0.403 176.544 175.900 0.402 0.000 1.234 254 Y CA -0.418 57.742 58.100 0.099 0.000 1.576 254 Y CB -0.899 37.654 38.460 0.156 0.000 1.487 254 Y HN 0.609 nan 8.280 nan 0.000 0.616 255 I N -1.040 119.843 120.570 0.522 0.000 2.900 255 I HA -0.112 4.063 4.170 0.009 0.000 0.251 255 I C 2.172 178.718 176.117 0.714 0.000 1.102 255 I CA 0.741 62.378 61.300 0.562 0.000 1.457 255 I CB -1.042 37.170 38.000 0.355 0.000 1.285 255 I HN 0.251 nan 8.210 nan 0.000 0.459 256 L N 1.034 122.612 121.223 0.592 0.000 2.191 256 L HA -0.201 4.144 4.340 0.009 0.000 0.212 256 L C 2.512 179.739 176.870 0.596 0.000 1.103 256 L CA 1.415 56.616 54.840 0.602 0.000 0.769 256 L CB -0.968 41.434 42.059 0.571 0.000 0.908 256 L HN 0.520 nan 8.230 nan 0.000 0.438 257 H N -2.099 117.201 119.070 0.384 0.000 2.555 257 H HA -0.010 4.551 4.556 0.008 0.000 0.269 257 H C 1.330 176.744 175.328 0.145 0.000 0.988 257 H CA 0.731 56.914 56.048 0.225 0.000 1.178 257 H CB -0.369 29.538 29.762 0.241 0.000 1.373 257 H HN 0.366 nan 8.280 nan 0.000 0.588 258 N N -0.465 118.245 118.700 0.017 0.000 2.383 258 N HA 0.074 4.819 4.740 0.009 0.000 0.192 258 N C -1.171 174.010 175.510 -0.549 0.000 1.141 258 N CA -0.086 52.747 53.050 -0.362 0.000 0.851 258 N CB 0.305 38.647 38.487 -0.242 0.000 0.976 258 N HN 0.347 nan 8.380 nan 0.000 0.465 259 W N -0.119 121.255 121.300 0.123 0.000 3.031 259 W HA 0.293 4.958 4.660 0.008 0.000 0.337 259 W C 0.149 176.719 176.519 0.084 0.000 1.187 259 W CA -1.012 56.420 57.345 0.146 0.000 1.166 259 W CB 0.178 29.778 29.460 0.234 0.000 1.437 259 W HN -0.265 nan 8.180 nan 0.000 0.551 260 T N -2.027 112.737 114.554 0.350 0.000 2.748 260 T HA 0.018 4.373 4.350 0.009 0.000 0.304 260 T C 0.628 175.435 174.700 0.178 0.000 1.041 260 T CA 0.135 62.353 62.100 0.197 0.000 1.033 260 T CB 0.726 69.696 68.868 0.170 0.000 0.995 260 T HN 0.383 nan 8.240 nan 0.000 0.536 261 D N -0.055 120.395 120.400 0.084 0.000 2.117 261 D HA -0.080 4.565 4.640 0.009 0.000 0.197 261 D C 1.986 178.340 176.300 0.091 0.000 0.987 261 D CA 1.328 55.357 54.000 0.049 0.000 0.829 261 D CB -0.260 40.541 40.800 0.001 0.000 0.961 261 D HN 0.744 nan 8.370 nan 0.000 0.460 262 K N 0.490 120.951 120.400 0.102 0.000 2.032 262 K HA -0.167 4.158 4.320 0.009 0.000 0.209 262 K C 1.446 178.140 176.600 0.156 0.000 1.048 262 K CA 1.564 57.918 56.287 0.111 0.000 0.927 262 K CB 0.104 32.664 32.500 0.100 0.000 0.712 262 K HN -0.065 nan 8.250 nan 0.000 0.441 263 D N 0.213 120.750 120.400 0.228 0.000 2.144 263 D HA -0.131 4.514 4.640 0.009 0.000 0.200 263 D C 1.975 178.372 176.300 0.162 0.000 0.978 263 D CA 0.919 55.103 54.000 0.306 0.000 0.833 263 D CB -0.405 40.698 40.800 0.504 0.000 0.961 263 D HN 0.305 nan 8.370 nan 0.000 0.470 264 C N 0.443 119.838 119.300 0.158 0.000 2.425 264 C HA -0.061 4.404 4.460 0.009 0.000 0.277 264 C C 2.879 177.907 174.990 0.063 0.000 1.280 264 C CA 0.186 59.258 59.018 0.091 0.000 1.744 264 C CB -1.020 26.808 27.740 0.147 0.000 1.989 264 C HN 0.368 nan 8.230 nan 0.000 0.491 265 L N 0.184 121.461 121.223 0.090 0.000 2.046 265 L HA -0.165 4.180 4.340 0.009 0.000 0.208 265 L C 2.862 179.773 176.870 0.069 0.000 1.077 265 L CA 1.537 56.435 54.840 0.096 0.000 0.747 265 L CB -0.662 41.454 42.059 0.094 0.000 0.896 265 L HN 0.360 nan 8.230 nan 0.000 0.432 266 R N 0.125 120.666 120.500 0.067 0.000 2.073 266 R HA -0.148 4.197 4.340 0.009 0.000 0.234 266 R C 2.282 178.516 176.300 -0.109 0.000 1.134 266 R CA 1.443 57.574 56.100 0.053 0.000 0.952 266 R CB -0.470 29.962 30.300 0.219 0.000 0.850 266 R HN 0.304 nan 8.270 nan 0.000 0.433 267 I N 0.924 121.318 120.570 -0.294 0.000 2.179 267 I HA -0.298 3.877 4.170 0.009 0.000 0.242 267 I C 2.297 178.320 176.117 -0.156 0.000 1.088 267 I CA 1.345 62.387 61.300 -0.430 0.000 1.357 267 I CB -0.259 37.424 38.000 -0.529 0.000 1.051 267 I HN 0.137 nan 8.210 nan 0.000 0.409 268 L N 0.555 121.760 121.223 -0.029 0.000 2.079 268 L HA -0.251 4.094 4.340 0.009 0.000 0.210 268 L C 2.622 179.596 176.870 0.172 0.000 1.081 268 L CA 1.379 56.286 54.840 0.111 0.000 0.752 268 L CB -0.554 41.624 42.059 0.198 0.000 0.896 268 L HN 0.260 nan 8.230 nan 0.000 0.433 269 K N 0.144 120.597 120.400 0.088 0.000 2.057 269 K HA -0.187 4.138 4.320 0.009 0.000 0.207 269 K C 2.115 178.714 176.600 -0.002 0.000 1.049 269 K CA 1.141 57.456 56.287 0.046 0.000 0.931 269 K CB 0.164 32.682 32.500 0.030 0.000 0.714 269 K HN 0.086 nan 8.250 nan 0.000 0.440 270 K N 0.439 120.817 120.400 -0.037 0.000 2.148 270 K HA -0.079 4.246 4.320 0.009 0.000 0.204 270 K C 2.200 178.757 176.600 -0.072 0.000 1.050 270 K CA 0.945 57.191 56.287 -0.068 0.000 0.942 270 K CB -0.500 31.936 32.500 -0.106 0.000 0.724 270 K HN 0.281 nan 8.250 nan 0.000 0.446 271 C N 1.090 120.366 119.300 -0.040 0.000 2.446 271 C HA -0.039 4.426 4.460 0.009 0.000 0.277 271 C C 2.761 177.768 174.990 0.029 0.000 1.275 271 C CA 0.514 59.521 59.018 -0.019 0.000 1.727 271 C CB -0.456 27.290 27.740 0.009 0.000 2.010 271 C HN 0.516 nan 8.230 nan 0.000 0.486 272 K N 1.075 121.524 120.400 0.082 0.000 2.063 272 K HA -0.195 4.130 4.320 0.009 0.000 0.208 272 K C 1.935 178.479 176.600 -0.094 0.000 1.048 272 K CA 1.563 57.815 56.287 -0.059 0.000 0.928 272 K CB -0.195 32.118 32.500 -0.312 0.000 0.713 272 K HN 0.521 nan 8.250 nan 0.000 0.442 273 E N -0.231 119.923 120.200 -0.076 0.000 2.058 273 E HA -0.213 4.142 4.350 0.009 0.000 0.194 273 E C 1.922 178.477 176.600 -0.074 0.000 0.997 273 E CA 1.186 57.541 56.400 -0.074 0.000 0.801 273 E CB -0.157 29.506 29.700 -0.063 0.000 0.746 273 E HN 0.471 nan 8.360 nan 0.000 0.450 274 A N 0.713 123.484 122.820 -0.083 0.000 1.978 274 A HA -0.151 4.174 4.320 0.009 0.000 0.220 274 A C 2.220 179.756 177.584 -0.080 0.000 1.170 274 A CA 1.665 53.644 52.037 -0.097 0.000 0.636 274 A CB -0.401 18.516 19.000 -0.138 0.000 0.810 274 A HN 0.265 nan 8.150 nan 0.000 0.448 275 V N -3.256 116.618 119.914 -0.066 0.000 3.444 275 V HA 0.226 4.351 4.120 0.009 0.000 0.308 275 V C 0.934 176.997 176.094 -0.052 0.000 1.371 275 V CA 1.117 63.384 62.300 -0.055 0.000 1.141 275 V CB -0.691 31.107 31.823 -0.042 0.000 1.037 275 V HN 0.578 nan 8.190 nan 0.000 0.433 276 T N -2.760 111.758 114.554 -0.061 0.000 3.231 276 T HA 0.292 4.647 4.350 0.009 0.000 0.292 276 T C 0.278 174.948 174.700 -0.050 0.000 1.001 276 T CA 0.071 62.136 62.100 -0.059 0.000 0.920 276 T CB -0.777 68.043 68.868 -0.080 0.000 1.140 276 T HN 0.511 nan 8.240 nan 0.000 0.525 277 N N 1.715 120.387 118.700 -0.047 0.000 2.525 277 N HA 0.299 5.044 4.740 0.009 0.000 0.271 277 N C 0.197 175.688 175.510 -0.031 0.000 1.194 277 N CA 0.261 53.287 53.050 -0.039 0.000 0.964 277 N CB 0.538 39.000 38.487 -0.041 0.000 1.126 277 N HN 0.185 nan 8.380 nan 0.000 0.452 278 D N 1.885 122.269 120.400 -0.026 0.000 3.068 278 D HA -0.147 4.498 4.640 0.009 0.000 0.218 278 D C 0.641 176.929 176.300 -0.020 0.000 1.145 278 D CA 2.034 56.022 54.000 -0.021 0.000 0.896 278 D CB -1.386 39.402 40.800 -0.020 0.000 1.105 278 D HN 1.060 nan 8.370 nan 0.000 0.423 279 G N -0.720 108.067 108.800 -0.022 0.000 2.184 279 G HA2 -0.382 3.583 3.960 0.009 0.000 0.264 279 G HA3 -0.382 3.583 3.960 0.009 0.000 0.264 279 G C 0.453 175.342 174.900 -0.019 0.000 0.975 279 G CA 0.708 45.796 45.100 -0.020 0.000 0.642 279 G HN 0.619 nan 8.290 nan 0.000 0.536 280 K N -0.040 120.347 120.400 -0.022 0.000 2.219 280 K HA 0.509 4.834 4.320 0.009 0.000 0.258 280 K C 0.362 176.950 176.600 -0.020 0.000 1.008 280 K CA -0.250 56.025 56.287 -0.020 0.000 0.928 280 K CB 0.316 32.802 32.500 -0.023 0.000 0.983 280 K HN 0.052 nan 8.250 nan 0.000 0.484 281 R N 1.661 122.155 120.500 -0.010 0.000 2.547 281 R HA 0.230 4.575 4.340 0.009 0.000 0.280 281 R C 0.025 176.334 176.300 0.016 0.000 1.630 281 R CA -0.429 55.671 56.100 0.000 0.000 1.470 281 R CB 1.068 31.376 30.300 0.012 0.000 1.178 281 R HN 0.868 nan 8.270 nan 0.000 0.591 282 G N 1.408 110.208 108.800 0.000 0.000 2.666 282 G HA2 0.431 4.396 3.960 0.009 0.000 0.207 282 G HA3 0.431 4.396 3.960 0.009 0.000 0.207 282 G C -0.375 174.534 174.900 0.016 0.000 1.481 282 G CA -0.278 44.822 45.100 -0.000 0.000 1.071 282 G HN 0.372 nan 8.290 nan 0.000 0.572 283 K N -2.726 117.647 120.400 -0.045 0.000 2.548 283 K HA 0.665 4.990 4.320 0.009 0.000 0.282 283 K C -1.955 174.532 176.600 -0.189 0.000 1.006 283 K CA -0.892 55.311 56.287 -0.140 0.000 0.892 283 K CB 2.040 34.384 32.500 -0.260 0.000 1.499 283 K HN 0.283 nan 8.250 nan 0.000 0.433 284 V N 1.095 120.828 119.914 -0.301 0.000 2.540 284 V HA 0.419 4.544 4.120 0.009 0.000 0.302 284 V C -0.866 174.976 176.094 -0.419 0.000 1.035 284 V CA -0.624 61.491 62.300 -0.309 0.000 0.873 284 V CB 1.861 33.498 31.823 -0.311 0.000 0.992 284 V HN 0.885 nan 8.190 nan 0.000 0.428 285 T N 6.209 120.564 114.554 -0.331 0.000 2.771 285 T HA 0.704 5.059 4.350 0.009 0.000 0.281 285 T C -0.366 174.177 174.700 -0.262 0.000 0.982 285 T CA -0.110 61.798 62.100 -0.319 0.000 0.978 285 T CB 0.911 69.591 68.868 -0.312 0.000 0.930 285 T HN 0.390 nan 8.240 nan 0.000 0.447 286 I N 3.446 123.848 120.570 -0.280 0.000 2.474 286 I HA 0.518 4.693 4.170 0.009 0.000 0.294 286 I C -0.603 175.388 176.117 -0.210 0.000 1.005 286 I CA -0.897 60.263 61.300 -0.233 0.000 1.113 286 I CB 1.946 39.745 38.000 -0.334 0.000 1.289 286 I HN 0.467 nan 8.210 nan 0.000 0.436 287 I N 5.503 125.979 120.570 -0.158 0.000 2.411 287 I HA 0.453 4.629 4.170 0.009 0.000 0.284 287 I C -0.941 175.062 176.117 -0.190 0.000 1.012 287 I CA -0.138 61.052 61.300 -0.184 0.000 1.119 287 I CB 1.184 39.061 38.000 -0.204 0.000 1.261 287 I HN 0.529 nan 8.210 nan 0.000 0.448 291 I N 4.078 124.771 120.570 0.205 0.000 2.588 291 I HA 0.312 4.487 4.170 0.009 0.000 0.283 291 I C -0.056 176.136 176.117 0.125 0.000 1.119 291 I CA 0.710 62.093 61.300 0.139 0.000 1.419 291 I CB 0.701 38.755 38.000 0.090 0.000 1.394 291 I HN 0.621 nan 8.210 nan 0.000 0.562 292 D N 6.130 126.593 120.400 0.105 0.000 2.381 292 D HA 0.131 4.776 4.640 0.009 0.000 0.245 292 D C 0.593 176.935 176.300 0.070 0.000 1.297 292 D CA -0.400 53.653 54.000 0.089 0.000 0.931 292 D CB 0.780 41.634 40.800 0.091 0.000 1.334 292 D HN 0.390 nan 8.370 nan 0.000 0.535 293 K N 0.918 121.353 120.400 0.060 0.000 2.103 293 K HA -0.154 4.172 4.320 0.009 0.000 0.207 293 K C 1.820 178.446 176.600 0.043 0.000 1.048 293 K CA 1.094 57.410 56.287 0.049 0.000 0.930 293 K CB 0.302 32.826 32.500 0.040 0.000 0.716 293 K HN 0.370 nan 8.250 nan 0.000 0.444 294 K N 0.315 120.741 120.400 0.043 0.000 2.228 294 K HA -0.000 4.325 4.320 0.009 0.000 0.202 294 K C 1.513 178.134 176.600 0.035 0.000 1.051 294 K CA 0.722 57.031 56.287 0.036 0.000 0.960 294 K CB 0.141 32.661 32.500 0.034 0.000 0.743 294 K HN -0.017 nan 8.250 nan 0.000 0.458 295 K N 1.032 121.457 120.400 0.041 0.000 2.276 295 K HA 0.125 4.450 4.320 0.009 0.000 0.198 295 K C 0.135 176.756 176.600 0.035 0.000 1.052 295 K CA 0.365 56.674 56.287 0.037 0.000 0.984 295 K CB 0.005 32.530 32.500 0.041 0.000 0.836 295 K HN 0.109 nan 8.250 nan 0.000 0.490 296 D N 2.065 122.492 120.400 0.045 0.000 2.362 296 D HA 0.026 4.672 4.640 0.009 0.000 0.242 296 D C 0.052 176.374 176.300 0.037 0.000 1.132 296 D CA -0.039 53.988 54.000 0.044 0.000 0.907 296 D CB 0.675 41.516 40.800 0.067 0.000 1.195 296 D HN -0.069 nan 8.370 nan 0.000 0.429 297 E N 0.662 120.878 120.200 0.028 0.000 2.414 297 E HA -0.083 4.272 4.350 0.009 0.000 0.263 297 E C 1.134 177.757 176.600 0.037 0.000 1.000 297 E CA 0.109 56.522 56.400 0.022 0.000 0.914 297 E CB 0.358 30.062 29.700 0.008 0.000 0.948 297 E HN 0.367 nan 8.360 nan 0.000 0.444 298 N N 3.053 121.773 118.700 0.034 0.000 2.094 298 N HA -0.306 4.439 4.740 0.009 0.000 0.191 298 N C 1.418 176.961 175.510 0.054 0.000 1.023 298 N CA 1.535 54.609 53.050 0.041 0.000 0.857 298 N CB 0.086 38.592 38.487 0.032 0.000 1.013 298 N HN 0.579 nan 8.380 nan 0.000 0.426 299 Q N 0.630 120.459 119.800 0.049 0.000 2.170 299 Q HA -0.054 4.291 4.340 0.009 0.000 0.203 299 Q C 1.956 178.026 176.000 0.117 0.000 0.976 299 Q CA 1.225 57.068 55.803 0.066 0.000 0.858 299 Q CB -0.021 28.745 28.738 0.048 0.000 0.907 299 Q HN 0.232 nan 8.270 nan 0.000 0.433 300 V N -0.410 119.574 119.914 0.118 0.000 2.379 300 V HA -0.224 3.901 4.120 0.009 0.000 0.245 300 V C 2.135 178.360 176.094 0.219 0.000 1.044 300 V CA 2.083 64.509 62.300 0.209 0.000 1.036 300 V CB -0.886 31.000 31.823 0.106 0.000 0.664 300 V HN 0.427 nan 8.190 nan 0.000 0.453 301 T N -0.675 113.959 114.554 0.133 0.000 2.759 301 T HA -0.224 4.131 4.350 0.009 0.000 0.269 301 T C 2.010 176.765 174.700 0.092 0.000 1.042 301 T CA 1.310 63.474 62.100 0.108 0.000 1.140 301 T CB -0.258 68.656 68.868 0.075 0.000 0.864 301 T HN 0.366 nan 8.240 nan 0.000 0.455 302 Q N 0.387 120.238 119.800 0.086 0.000 2.084 302 Q HA -0.013 4.332 4.340 0.009 0.000 0.202 302 Q C 2.410 178.441 176.000 0.053 0.000 0.978 302 Q CA 1.013 56.854 55.803 0.064 0.000 0.844 302 Q CB -0.478 28.296 28.738 0.060 0.000 0.898 302 Q HN 0.437 nan 8.270 nan 0.000 0.426 303 I N 0.888 121.505 120.570 0.078 0.000 2.315 303 I HA -0.203 3.972 4.170 0.009 0.000 0.248 303 I C 2.006 178.080 176.117 -0.070 0.000 1.117 303 I CA 1.173 62.469 61.300 -0.008 0.000 1.404 303 I CB -0.717 37.282 38.000 -0.002 0.000 1.071 303 I HN 0.214 nan 8.210 nan 0.000 0.419 304 K N 0.523 120.933 120.400 0.015 0.000 2.097 304 K HA -0.100 4.225 4.320 0.009 0.000 0.205 304 K C 2.156 178.762 176.600 0.010 0.000 1.050 304 K CA 1.025 57.321 56.287 0.015 0.000 0.938 304 K CB -0.168 32.398 32.500 0.110 0.000 0.718 304 K HN 0.263 nan 8.250 nan 0.000 0.442 305 L N 1.015 122.250 121.223 0.021 0.000 2.141 305 L HA -0.117 4.229 4.340 0.009 0.000 0.209 305 L C 1.433 178.299 176.870 -0.007 0.000 1.094 305 L CA 0.115 54.962 54.840 0.012 0.000 0.763 305 L CB -0.388 41.683 42.059 0.021 0.000 0.908 305 L HN 0.187 nan 8.230 nan 0.000 0.437 309 V N 1.734 121.629 119.914 -0.032 0.000 2.358 309 V HA -0.060 4.065 4.120 0.009 0.000 0.246 309 V C 1.506 177.567 176.094 -0.056 0.000 1.047 309 V CA 1.703 63.987 62.300 -0.026 0.000 1.035 309 V CB -0.816 30.999 31.823 -0.014 0.000 0.658 309 V HN 0.426 nan 8.190 nan 0.000 0.452 313 C N 0.519 119.200 119.300 -1.032 0.000 2.396 313 C HA -0.004 4.462 4.460 0.009 0.000 0.277 313 C C 1.616 175.904 174.990 -1.169 0.000 1.231 313 C CA 1.482 59.576 59.018 -1.539 0.000 1.775 313 C CB -1.666 24.840 27.740 -2.056 0.000 2.036 313 C HN 0.494 nan 8.230 nan 0.000 0.484 314 L N 0.553 121.291 121.223 -0.810 0.000 3.168 314 L HA 0.310 4.655 4.340 0.009 0.000 0.277 314 L C 0.425 177.091 176.870 -0.340 0.000 1.245 314 L CA -0.061 54.433 54.840 -0.575 0.000 1.035 314 L CB -1.129 40.553 42.059 -0.629 0.000 1.399 314 L HN 0.434 nan 8.230 nan 0.000 0.580 315 N N 0.571 119.127 118.700 -0.240 0.000 2.708 315 N HA -0.174 4.571 4.740 0.009 0.000 0.249 315 N C 0.805 176.288 175.510 -0.046 0.000 1.097 315 N CA 0.312 53.358 53.050 -0.005 0.000 0.710 315 N CB -0.535 38.009 38.487 0.095 0.000 1.032 315 N HN 0.623 nan 8.380 nan 0.000 0.551 316 G N 0.256 108.961 108.800 -0.158 0.000 2.525 316 G HA2 0.564 4.529 3.960 0.009 0.000 0.287 316 G HA3 0.564 4.529 3.960 0.009 0.000 0.287 316 G C -0.241 174.615 174.900 -0.073 0.000 1.350 316 G CA -0.123 44.900 45.100 -0.129 0.000 1.039 316 G HN 0.175 nan 8.290 nan 0.000 0.513 317 K N -1.095 119.278 120.400 -0.045 0.000 2.610 317 K HA 0.252 4.577 4.320 0.009 0.000 0.278 317 K C -1.718 174.871 176.600 -0.018 0.000 0.964 317 K CA -0.631 55.628 56.287 -0.047 0.000 0.859 317 K CB 1.888 34.337 32.500 -0.085 0.000 1.434 317 K HN 0.373 nan 8.250 nan 0.000 0.410 318 E N 2.981 123.168 120.200 -0.022 0.000 2.129 318 E HA 0.321 4.677 4.350 0.009 0.000 0.268 318 E C -0.866 175.680 176.600 -0.089 0.000 0.900 318 E CA -0.586 55.827 56.400 0.022 0.000 0.755 318 E CB 1.715 31.461 29.700 0.077 0.000 1.117 318 E HN 0.409 nan 8.360 nan 0.000 0.410 319 R N 1.870 122.226 120.500 -0.240 0.000 2.428 319 R HA 0.275 4.620 4.340 0.009 0.000 0.294 319 R C 0.532 176.729 176.300 -0.172 0.000 1.000 319 R CA -0.769 55.055 56.100 -0.461 0.000 0.960 319 R CB 0.783 30.278 30.300 -1.342 0.000 1.076 319 R HN 0.488 nan 8.270 nan 0.000 0.475 320 N N 0.057 118.690 118.700 -0.112 0.000 2.405 320 N HA -0.042 4.704 4.740 0.009 0.000 0.269 320 N C 0.581 176.174 175.510 0.138 0.000 1.249 320 N CA -0.546 52.538 53.050 0.057 0.000 0.974 320 N CB 0.464 38.969 38.487 0.030 0.000 1.204 320 N HN 0.684 nan 8.380 nan 0.000 0.565 321 E N -0.827 119.488 120.200 0.190 0.000 2.110 321 E HA -0.212 4.143 4.350 0.009 0.000 0.193 321 E C 0.843 177.496 176.600 0.087 0.000 0.988 321 E CA 0.975 57.499 56.400 0.206 0.000 0.804 321 E CB 0.060 29.885 29.700 0.208 0.000 0.745 321 E HN 0.540 nan 8.360 nan 0.000 0.458 322 E N 0.626 120.855 120.200 0.048 0.000 2.150 322 E HA -0.180 4.175 4.350 0.009 0.000 0.193 322 E C 1.887 178.444 176.600 -0.072 0.000 0.985 322 E CA 0.953 57.358 56.400 0.007 0.000 0.814 322 E CB -0.037 29.673 29.700 0.017 0.000 0.752 322 E HN 0.462 nan 8.360 nan 0.000 0.466 323 E N -0.410 119.718 120.200 -0.119 0.000 2.072 323 E HA -0.152 4.203 4.350 0.009 0.000 0.191 323 E C 1.981 178.382 176.600 -0.332 0.000 0.985 323 E CA 0.756 57.018 56.400 -0.230 0.000 0.801 323 E CB -0.188 29.329 29.700 -0.305 0.000 0.750 323 E HN 0.326 nan 8.360 nan 0.000 0.452 324 W N 1.623 122.676 121.300 -0.412 0.000 2.354 324 W HA -0.151 4.514 4.660 0.008 0.000 0.315 324 W C 2.515 178.254 176.519 -1.301 0.000 1.206 324 W CA 0.802 57.637 57.345 -0.850 0.000 1.290 324 W CB -0.034 29.020 29.460 -0.676 0.000 1.152 324 W HN -0.019 nan 8.180 nan 0.000 0.489 325 K N 1.237 121.288 120.400 -0.581 0.000 2.074 325 K HA -0.277 4.048 4.320 0.009 0.000 0.209 325 K C 2.047 178.517 176.600 -0.216 0.000 1.048 325 K CA 1.762 57.774 56.287 -0.458 0.000 0.926 325 K CB -0.326 32.094 32.500 -0.134 0.000 0.713 325 K HN 0.028 nan 8.250 nan 0.000 0.444 326 K N 0.576 120.870 120.400 -0.177 0.000 2.097 326 K HA -0.107 4.218 4.320 0.009 0.000 0.206 326 K C 2.139 178.695 176.600 -0.072 0.000 1.049 326 K CA 1.048 57.288 56.287 -0.079 0.000 0.933 326 K CB 0.008 32.462 32.500 -0.076 0.000 0.717 326 K HN 0.166 nan 8.250 nan 0.000 0.442 327 L N -0.162 120.948 121.223 -0.188 0.000 2.044 327 L HA -0.115 4.230 4.340 0.009 0.000 0.205 327 L C 2.229 179.154 176.870 0.093 0.000 1.075 327 L CA 1.220 56.014 54.840 -0.077 0.000 0.747 327 L CB -0.436 41.549 42.059 -0.124 0.000 0.903 327 L HN 0.194 nan 8.230 nan 0.000 0.435 328 F N 0.077 120.062 119.950 0.057 0.000 2.095 328 F HA -0.295 4.237 4.527 0.008 0.000 0.298 328 F C 2.446 178.378 175.800 0.220 0.000 1.104 328 F CA 0.917 58.962 58.000 0.075 0.000 1.232 328 F CB -0.327 38.650 39.000 -0.038 0.000 0.987 328 F HN 0.007 nan 8.300 nan 0.000 0.475 329 I N 0.122 120.881 120.570 0.315 0.000 2.252 329 I HA -0.267 3.908 4.170 0.009 0.000 0.245 329 I C 2.430 178.664 176.117 0.196 0.000 1.102 329 I CA 1.491 62.941 61.300 0.250 0.000 1.385 329 I CB -0.434 37.676 38.000 0.184 0.000 1.064 329 I HN 0.160 nan 8.210 nan 0.000 0.414 330 E N 1.320 121.615 120.200 0.158 0.000 2.150 330 E HA -0.180 4.175 4.350 0.009 0.000 0.193 330 E C 2.063 178.753 176.600 0.150 0.000 0.985 330 E CA 1.103 57.577 56.400 0.123 0.000 0.814 330 E CB 0.002 29.753 29.700 0.086 0.000 0.752 330 E HN 0.466 nan 8.360 nan 0.000 0.466 331 A N -0.073 122.888 122.820 0.236 0.000 2.235 331 A HA 0.217 4.542 4.320 0.009 0.000 0.208 331 A C 1.646 179.354 177.584 0.206 0.000 1.172 331 A CA 0.866 53.072 52.037 0.282 0.000 0.786 331 A CB -0.546 18.725 19.000 0.453 0.000 0.804 331 A HN 0.474 nan 8.150 nan 0.000 0.479 332 G N -1.959 106.948 108.800 0.178 0.000 2.137 332 G HA2 -0.246 3.719 3.960 0.009 0.000 0.237 332 G HA3 -0.246 3.719 3.960 0.009 0.000 0.237 332 G C -0.094 174.759 174.900 -0.079 0.000 1.002 332 G CA 0.119 45.234 45.100 0.025 0.000 0.702 332 G HN 0.304 nan 8.290 nan 0.000 0.515 333 F N 0.312 120.320 119.950 0.097 0.000 2.371 333 F HA 0.459 4.991 4.527 0.009 0.000 0.329 333 F C 1.844 177.727 175.800 0.139 0.000 1.107 333 F CA -0.163 57.885 58.000 0.079 0.000 1.137 333 F CB 0.910 39.925 39.000 0.024 0.000 1.214 333 F HN 0.069 nan 8.300 nan 0.000 0.536 334 Q N 0.429 120.410 119.800 0.301 0.000 2.212 334 Q HA 0.040 4.385 4.340 0.009 0.000 0.199 334 Q C -0.556 175.698 176.000 0.424 0.000 0.950 334 Q CA 0.918 56.907 55.803 0.309 0.000 0.863 334 Q CB 0.169 29.080 28.738 0.289 0.000 0.944 334 Q HN 0.843 nan 8.270 nan 0.000 0.465 335 H N -3.152 116.100 119.070 0.303 0.000 2.950 335 H HA 0.451 5.012 4.556 0.009 0.000 0.307 335 H C -1.403 174.142 175.328 0.363 0.000 1.403 335 H CA -1.308 54.898 56.048 0.265 0.000 1.145 335 H CB 0.614 30.435 29.762 0.099 0.000 1.844 335 H HN 0.036 nan 8.280 nan 0.000 0.515 336 Y N -1.201 119.233 120.300 0.223 0.000 2.644 336 Y HA 0.774 5.328 4.550 0.008 0.000 0.338 336 Y C -1.782 174.204 175.900 0.143 0.000 1.119 336 Y CA -1.335 56.795 58.100 0.051 0.000 1.060 336 Y CB 1.907 40.346 38.460 -0.035 0.000 1.294 336 Y HN 0.778 nan 8.280 nan 0.000 0.472 337 K N 2.439 122.932 120.400 0.155 0.000 2.513 337 K HA 0.603 4.928 4.320 0.009 0.000 0.251 337 K C -1.763 174.907 176.600 0.116 0.000 0.939 337 K CA -0.592 55.741 56.287 0.077 0.000 0.793 337 K CB 2.812 35.361 32.500 0.082 0.000 1.241 337 K HN 0.688 nan 8.250 nan 0.000 0.431 338 I N 1.765 122.403 120.570 0.114 0.000 2.404 338 I HA 0.330 4.505 4.170 0.009 0.000 0.293 338 I C -0.450 175.679 176.117 0.020 0.000 0.992 338 I CA -0.541 60.803 61.300 0.074 0.000 1.149 338 I CB 2.039 40.114 38.000 0.126 0.000 1.315 338 I HN 0.483 nan 8.210 nan 0.000 0.446 339 S N 6.607 122.313 115.700 0.011 0.000 2.548 339 S HA 0.571 5.046 4.470 0.009 0.000 0.286 339 S C -2.651 171.969 174.600 0.033 0.000 1.098 339 S CA -1.228 56.974 58.200 0.003 0.000 0.930 339 S CB 2.253 65.445 63.200 -0.014 0.000 1.070 339 S HN 0.398 nan 8.310 nan 0.000 0.480 340 P HA 0.291 nan 4.420 nan 0.000 0.278 340 P C -0.003 177.326 177.300 0.048 0.000 1.238 340 P CA -0.433 62.687 63.100 0.033 0.000 0.794 340 P CB 1.133 32.846 31.700 0.023 0.000 0.955 341 L N 1.657 122.902 121.223 0.037 0.000 2.541 341 L HA 0.435 4.780 4.340 0.009 0.000 0.187 341 L C 0.376 177.262 176.870 0.026 0.000 1.098 341 L CA 1.474 56.339 54.840 0.041 0.000 0.846 341 L CB -0.019 42.051 42.059 0.019 0.000 1.151 341 L HN 0.565 nan 8.230 nan 0.000 0.492 342 T N -1.173 113.389 114.554 0.013 0.000 3.393 342 T HA 0.493 4.849 4.350 0.009 0.000 0.359 342 T C 0.161 174.857 174.700 -0.007 0.000 1.380 342 T CA 0.077 62.179 62.100 0.003 0.000 1.132 342 T CB 0.396 69.272 68.868 0.013 0.000 1.284 342 T HN 0.957 nan 8.240 nan 0.000 0.477 343 G N 3.922 112.685 108.800 -0.062 0.000 2.660 343 G HA2 -0.333 3.633 3.960 0.009 0.000 0.321 343 G HA3 -0.333 3.633 3.960 0.009 0.000 0.321 343 G C 0.680 175.465 174.900 -0.192 0.000 1.246 343 G CA 1.157 46.153 45.100 -0.173 0.000 1.000 343 G HN 0.842 nan 8.290 nan 0.000 0.550 344 F N 1.279 121.258 119.950 0.048 0.000 2.661 344 F HA 0.373 4.904 4.527 0.006 0.000 0.298 344 F C 1.567 177.398 175.800 0.051 0.000 1.137 344 F CA 0.327 58.362 58.000 0.059 0.000 1.454 344 F CB 0.013 39.062 39.000 0.082 0.000 1.103 344 F HN 0.074 nan 8.300 nan 0.000 0.577 345 L N -0.724 120.596 121.223 0.162 0.000 2.360 345 L HA 0.412 4.757 4.340 0.009 0.000 0.271 345 L C 0.200 177.091 176.870 0.035 0.000 1.057 345 L CA -0.537 54.348 54.840 0.075 0.000 0.803 345 L CB 1.449 43.493 42.059 -0.025 0.000 1.207 345 L HN -0.235 nan 8.230 nan 0.000 0.445 346 S N 1.870 117.578 115.700 0.013 0.000 2.689 346 S HA 0.605 5.080 4.470 0.009 0.000 0.306 346 S C -1.157 173.415 174.600 -0.048 0.000 1.104 346 S CA -0.575 57.623 58.200 -0.003 0.000 0.973 346 S CB 2.127 65.327 63.200 0.001 0.000 1.121 346 S HN 0.342 nan 8.310 nan 0.000 0.523 347 L N 2.742 123.951 121.223 -0.024 0.000 2.325 347 L HA 0.631 4.976 4.340 0.009 0.000 0.281 347 L C -1.502 175.328 176.870 -0.067 0.000 1.004 347 L CA -0.482 54.336 54.840 -0.037 0.000 0.823 347 L CB 0.452 42.552 42.059 0.068 0.000 1.236 347 L HN 0.667 nan 8.230 nan 0.000 0.415 348 I N 4.466 124.930 120.570 -0.177 0.000 2.474 348 I HA 0.403 4.578 4.170 0.009 0.000 0.294 348 I C -0.201 175.740 176.117 -0.294 0.000 1.005 348 I CA -0.565 60.600 61.300 -0.225 0.000 1.113 348 I CB 2.290 40.050 38.000 -0.400 0.000 1.289 348 I HN 0.504 nan 8.210 nan 0.000 0.436 349 E N 6.867 126.903 120.200 -0.273 0.000 2.210 349 E HA 0.585 4.940 4.350 0.009 0.000 0.266 349 E C -1.115 175.035 176.600 -0.751 0.000 0.883 349 E CA -0.730 55.386 56.400 -0.474 0.000 0.761 349 E CB 3.165 32.698 29.700 -0.277 0.000 1.156 349 E HN 0.505 nan 8.360 nan 0.000 0.412 350 I N -0.883 119.082 120.570 -1.009 0.000 2.569 350 I HA 0.524 4.699 4.170 0.009 0.000 0.296 350 I C -1.237 174.342 176.117 -0.897 0.000 1.028 350 I CA -1.113 59.597 61.300 -0.983 0.000 1.082 350 I CB 1.208 38.397 38.000 -1.353 0.000 1.264 350 I HN 0.378 nan 8.210 nan 0.000 0.429 351 Y N 4.886 125.094 120.300 -0.154 0.000 2.331 351 Y HA 0.526 5.081 4.550 0.009 0.000 0.334 351 Y C -2.319 173.655 175.900 0.124 0.000 0.960 351 Y CA -2.332 55.720 58.100 -0.079 0.000 1.130 351 Y CB 1.487 39.667 38.460 -0.467 0.000 1.164 351 Y HN 0.445 nan 8.280 nan 0.000 0.458 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.020 63.100 -0.134 0.000 0.800 352 P CB 0.000 31.540 31.700 -0.267 0.000 0.726