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 3q9l_1_B DATA FIRST_RESID 2 DATA SEQUENCE ARIIVVTSGK GGVGKTTSSA AIATGLAQKG KKTVVIDFAI GLRNLDLIMG DATA SEQUENCE CERRVVYDFV NVIQGDATLN QALIKDKRTE NLYILPASQT RDKDALTREG DATA SEQUENCE VAKVLDDLKA MDFEFIVCDS PAGIETGALM ALYFADEAII TTNPEVSSVR DATA SEQUENCE DSDRILGILA SKSRRAENGE EPIKEHLLLT RYNPGRVSRG DMLSMEDVLE DATA SEQUENCE ILRIKLVGVI PEDQSVLRAS NQGEPVILDI NADAGKAYAD TVERLLGEER DATA SEQUENCE PFRFIEE 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 0.000 177.507 177.584 -0.129 0.000 1.274 2 A CA 0.000 51.973 52.037 -0.106 0.000 0.836 2 A CB 0.000 18.924 19.000 -0.127 0.000 0.831 3 R N 1.138 121.482 120.500 -0.260 0.000 2.287 3 R HA 0.540 4.880 4.340 -0.001 0.000 0.327 3 R C -1.110 175.174 176.300 -0.025 0.000 1.109 3 R CA -0.063 55.930 56.100 -0.178 0.000 1.013 3 R CB 0.357 30.466 30.300 -0.319 0.000 1.126 3 R HN 0.435 nan 8.270 nan 0.000 0.503 4 I N 5.380 125.969 120.570 0.032 0.000 2.322 4 I HA 0.195 4.365 4.170 -0.001 0.000 0.292 4 I C 0.165 176.343 176.117 0.101 0.000 1.060 4 I CA -0.091 61.256 61.300 0.078 0.000 1.309 4 I CB 0.575 38.625 38.000 0.084 0.000 1.415 4 I HN 0.405 nan 8.210 nan 0.000 0.492 5 I N 7.376 128.021 120.570 0.126 0.000 2.382 5 I HA 0.282 4.451 4.170 -0.001 0.000 0.286 5 I C -0.148 176.016 176.117 0.079 0.000 1.002 5 I CA -0.748 60.627 61.300 0.125 0.000 1.135 5 I CB 1.902 40.002 38.000 0.166 0.000 1.288 5 I HN 0.248 nan 8.210 nan 0.000 0.448 6 V N 8.056 127.997 119.914 0.046 0.000 2.546 6 V HA 0.316 4.435 4.120 -0.001 0.000 0.284 6 V C -0.059 176.050 176.094 0.026 0.000 1.050 6 V CA -0.167 62.130 62.300 -0.005 0.000 0.981 6 V CB 1.835 33.622 31.823 -0.060 0.000 0.990 6 V HN 0.462 nan 8.190 nan 0.000 0.474 7 V N 6.998 126.925 119.914 0.022 0.000 2.318 7 V HA 0.490 4.610 4.120 -0.001 0.000 0.271 7 V C 0.316 176.429 176.094 0.031 0.000 1.030 7 V CA 0.159 62.484 62.300 0.041 0.000 0.844 7 V CB 1.070 32.921 31.823 0.048 0.000 1.015 7 V HN 1.065 nan 8.190 nan 0.000 0.460 8 T N 2.378 116.952 114.554 0.034 0.000 2.831 8 T HA 0.669 5.018 4.350 -0.001 0.000 0.287 8 T C 0.536 175.256 174.700 0.034 0.000 1.070 8 T CA 0.393 62.508 62.100 0.024 0.000 1.010 8 T CB 2.169 71.042 68.868 0.008 0.000 1.264 8 T HN 0.819 nan 8.240 nan 0.000 0.532 9 S N -1.077 114.641 115.700 0.029 0.000 1.913 9 S HA 0.318 4.788 4.470 -0.001 0.000 0.231 9 S C 1.774 176.388 174.600 0.024 0.000 0.854 9 S CA 0.778 58.997 58.200 0.031 0.000 1.513 9 S CB -0.898 62.325 63.200 0.037 0.000 1.020 9 S HN 2.118 nan 8.310 nan 0.000 0.455 10 G N 2.768 111.582 108.800 0.022 0.000 4.825 10 G HA2 -0.412 3.548 3.960 -0.001 0.000 0.224 10 G HA3 -0.412 3.548 3.960 -0.001 0.000 0.224 10 G C 0.100 175.013 174.900 0.021 0.000 1.356 10 G CA 0.871 45.982 45.100 0.019 0.000 0.966 10 G HN 1.006 nan 8.290 nan 0.000 0.690 11 K N 2.857 123.270 120.400 0.022 0.000 2.489 11 K HA 0.494 4.814 4.320 -0.001 0.000 0.278 11 K C 1.034 177.649 176.600 0.025 0.000 1.000 11 K CA 0.884 57.184 56.287 0.022 0.000 1.012 11 K CB 0.253 32.765 32.500 0.021 0.000 0.903 11 K HN 0.857 nan 8.250 nan 0.000 0.485 12 G N 1.859 110.673 108.800 0.024 0.000 2.503 12 G HA2 0.407 4.366 3.960 -0.001 0.000 0.257 12 G HA3 0.407 4.366 3.960 -0.001 0.000 0.257 12 G C 0.495 175.412 174.900 0.027 0.000 1.214 12 G CA -0.329 44.787 45.100 0.026 0.000 0.839 12 G HN 1.117 nan 8.290 nan 0.000 0.559 13 G N -0.879 107.940 108.800 0.030 0.000 2.258 13 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.274 13 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.274 13 G C 1.038 175.958 174.900 0.034 0.000 1.021 13 G CA 1.201 46.320 45.100 0.031 0.000 0.798 13 G HN 1.878 nan 8.290 nan 0.000 0.507 14 V N -3.568 116.369 119.914 0.040 0.000 3.235 14 V HA 0.587 4.707 4.120 -0.001 0.000 0.259 14 V C 1.743 177.872 176.094 0.059 0.000 1.133 14 V CA 1.222 63.549 62.300 0.045 0.000 1.128 14 V CB 0.078 31.928 31.823 0.046 0.000 0.757 14 V HN 2.194 nan 8.190 nan 0.000 0.469 15 G N 0.381 109.218 108.800 0.062 0.000 2.189 15 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.113 15 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.113 15 G C 0.384 175.334 174.900 0.085 0.000 1.038 15 G CA 0.176 45.324 45.100 0.079 0.000 0.704 15 G HN 0.434 nan 8.290 nan 0.000 0.490 16 K N -0.425 120.014 120.400 0.066 0.000 2.057 16 K HA -0.042 4.277 4.320 -0.001 0.000 0.207 16 K C 2.549 179.176 176.600 0.045 0.000 1.049 16 K CA 1.907 58.231 56.287 0.061 0.000 0.931 16 K CB -0.137 32.395 32.500 0.055 0.000 0.714 16 K HN 0.313 nan 8.250 nan 0.000 0.440 17 T N 0.468 115.045 114.554 0.037 0.000 2.857 17 T HA -0.086 4.264 4.350 -0.001 0.000 0.266 17 T C 1.874 176.566 174.700 -0.014 0.000 1.048 17 T CA 1.488 63.599 62.100 0.018 0.000 1.139 17 T CB -0.272 68.610 68.868 0.024 0.000 0.874 17 T HN 0.243 nan 8.240 nan 0.000 0.455 18 T N 1.983 116.536 114.554 -0.000 0.000 2.665 18 T HA -0.124 4.226 4.350 -0.001 0.000 0.268 18 T C 2.382 176.990 174.700 -0.154 0.000 1.035 18 T CA 1.628 63.709 62.100 -0.031 0.000 1.151 18 T CB -0.423 68.482 68.868 0.061 0.000 0.862 18 T HN 0.303 nan 8.240 nan 0.000 0.438 19 S N 1.024 116.692 115.700 -0.053 0.000 2.371 19 S HA -0.051 4.419 4.470 -0.001 0.000 0.224 19 S C 2.537 177.032 174.600 -0.176 0.000 1.029 19 S CA 0.918 59.053 58.200 -0.108 0.000 0.978 19 S CB -0.338 62.965 63.200 0.172 0.000 0.833 19 S HN 0.416 nan 8.310 nan 0.000 0.466 20 S N 1.821 117.475 115.700 -0.075 0.000 2.359 20 S HA -0.092 4.377 4.470 -0.001 0.000 0.224 20 S C 2.292 176.829 174.600 -0.105 0.000 1.035 20 S CA 1.120 59.286 58.200 -0.057 0.000 1.018 20 S CB -0.566 62.632 63.200 -0.005 0.000 0.876 20 S HN 0.605 nan 8.310 nan 0.000 0.448 21 A N 1.593 124.338 122.820 -0.125 0.000 1.877 21 A HA 0.072 4.391 4.320 -0.001 0.000 0.216 21 A C 2.378 179.843 177.584 -0.198 0.000 1.186 21 A CA 1.844 53.803 52.037 -0.130 0.000 0.620 21 A CB -1.211 17.724 19.000 -0.107 0.000 0.822 21 A HN 0.526 nan 8.150 nan 0.000 0.443 22 A N -0.361 122.245 122.820 -0.357 0.000 1.902 22 A HA -0.076 4.243 4.320 -0.001 0.000 0.217 22 A C 2.155 179.545 177.584 -0.323 0.000 1.181 22 A CA 1.621 53.373 52.037 -0.475 0.000 0.623 22 A CB -0.561 17.721 19.000 -1.195 0.000 0.818 22 A HN 0.495 nan 8.150 nan 0.000 0.443 23 I N -0.585 119.812 120.570 -0.289 0.000 2.286 23 I HA -0.182 3.988 4.170 -0.001 0.000 0.245 23 I C 2.918 178.954 176.117 -0.136 0.000 1.104 23 I CA 0.836 62.046 61.300 -0.150 0.000 1.397 23 I CB -0.227 37.725 38.000 -0.081 0.000 1.072 23 I HN 0.343 nan 8.210 nan 0.000 0.417 24 A N 0.208 122.959 122.820 -0.115 0.000 1.933 24 A HA -0.200 4.120 4.320 -0.001 0.000 0.218 24 A C 2.350 179.888 177.584 -0.076 0.000 1.175 24 A CA 2.398 54.388 52.037 -0.079 0.000 0.628 24 A CB -0.984 17.990 19.000 -0.045 0.000 0.814 24 A HN 0.372 nan 8.150 nan 0.000 0.444 25 T N -0.495 114.005 114.554 -0.091 0.000 2.812 25 T HA 0.021 4.370 4.350 -0.001 0.000 0.264 25 T C 1.988 176.645 174.700 -0.072 0.000 1.042 25 T CA 1.253 63.309 62.100 -0.074 0.000 1.140 25 T CB -0.531 68.287 68.868 -0.083 0.000 0.870 25 T HN 0.570 nan 8.240 nan 0.000 0.445 26 G N 1.430 110.178 108.800 -0.087 0.000 2.418 26 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.217 26 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.217 26 G C 1.488 176.326 174.900 -0.103 0.000 1.158 26 G CA 0.526 45.581 45.100 -0.075 0.000 0.771 26 G HN 0.415 nan 8.290 nan 0.000 0.545 27 L N 0.836 121.960 121.223 -0.164 0.000 1.970 27 L HA -0.095 4.244 4.340 -0.001 0.000 0.212 27 L C 3.432 180.237 176.870 -0.107 0.000 1.071 27 L CA 1.328 56.022 54.840 -0.244 0.000 0.751 27 L CB -0.518 41.269 42.059 -0.454 0.000 0.889 27 L HN 0.282 nan 8.230 nan 0.000 0.432 28 A N -0.794 121.998 122.820 -0.047 0.000 1.978 28 A HA -0.268 4.052 4.320 -0.001 0.000 0.220 28 A C 2.216 179.799 177.584 -0.002 0.000 1.170 28 A CA 1.704 53.750 52.037 0.014 0.000 0.636 28 A CB -0.523 18.494 19.000 0.029 0.000 0.810 28 A HN 0.542 nan 8.150 nan 0.000 0.448 29 Q N -0.837 118.948 119.800 -0.024 0.000 2.224 29 Q HA -0.069 4.271 4.340 -0.001 0.000 0.203 29 Q C 1.007 176.999 176.000 -0.014 0.000 0.970 29 Q CA 0.849 56.640 55.803 -0.019 0.000 0.865 29 Q CB -0.014 28.709 28.738 -0.025 0.000 0.922 29 Q HN 0.367 nan 8.270 nan 0.000 0.445 30 K N -0.586 119.801 120.400 -0.021 0.000 2.476 30 K HA 0.085 4.405 4.320 -0.001 0.000 0.196 30 K C 0.865 177.474 176.600 0.014 0.000 1.025 30 K CA 0.639 56.919 56.287 -0.011 0.000 1.138 30 K CB 0.748 33.230 32.500 -0.030 0.000 0.860 30 K HN 0.362 nan 8.250 nan 0.000 0.515 31 G N 1.642 110.456 108.800 0.022 0.000 2.176 31 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.253 31 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.253 31 G C -0.153 174.791 174.900 0.073 0.000 0.979 31 G CA -0.128 44.997 45.100 0.040 0.000 0.641 31 G HN 0.147 nan 8.290 nan 0.000 0.530 32 K N 1.058 121.517 120.400 0.098 0.000 2.316 32 K HA 0.308 4.628 4.320 -0.001 0.000 0.289 32 K C 0.467 177.199 176.600 0.219 0.000 1.070 32 K CA -0.537 55.868 56.287 0.197 0.000 0.928 32 K CB 1.426 34.101 32.500 0.292 0.000 1.039 32 K HN 0.431 nan 8.250 nan 0.000 0.480 33 K N 2.162 122.686 120.400 0.206 0.000 2.436 33 K HA 0.030 4.350 4.320 -0.001 0.000 0.282 33 K C -0.762 176.112 176.600 0.456 0.000 1.044 33 K CA 0.613 57.033 56.287 0.222 0.000 1.028 33 K CB 0.283 32.789 32.500 0.011 0.000 0.919 33 K HN 0.449 nan 8.250 nan 0.000 0.474 34 T N 2.990 117.869 114.554 0.542 0.000 2.916 34 T HA 0.284 4.634 4.350 -0.001 0.000 0.298 34 T C -1.512 173.406 174.700 0.363 0.000 1.031 34 T CA -0.747 61.631 62.100 0.463 0.000 0.993 34 T CB 1.737 70.748 68.868 0.240 0.000 1.045 34 T HN 0.399 nan 8.240 nan 0.000 0.454 35 V N 3.478 123.371 119.914 -0.035 0.000 2.604 35 V HA 0.851 4.970 4.120 -0.001 0.000 0.305 35 V C -0.843 175.175 176.094 -0.128 0.000 1.043 35 V CA -0.630 61.504 62.300 -0.277 0.000 0.888 35 V CB 1.771 33.031 31.823 -0.939 0.000 0.995 35 V HN 0.723 nan 8.190 nan 0.000 0.429 36 V N 8.142 128.012 119.914 -0.074 0.000 2.417 36 V HA 0.624 4.743 4.120 -0.001 0.000 0.291 36 V C -0.410 175.645 176.094 -0.065 0.000 1.024 36 V CA -0.431 61.846 62.300 -0.038 0.000 0.861 36 V CB 1.516 33.330 31.823 -0.015 0.000 0.985 36 V HN 0.812 nan 8.190 nan 0.000 0.436 37 I N 5.561 126.111 120.570 -0.033 0.000 2.404 37 I HA 0.403 4.573 4.170 -0.001 0.000 0.293 37 I C -0.471 175.677 176.117 0.051 0.000 0.992 37 I CA -0.607 60.633 61.300 -0.100 0.000 1.149 37 I CB 1.748 39.624 38.000 -0.206 0.000 1.315 37 I HN 0.499 nan 8.210 nan 0.000 0.446 38 D N 5.561 125.954 120.400 -0.011 0.000 2.374 38 D HA 0.121 4.760 4.640 -0.001 0.000 0.240 38 D C 0.361 176.752 176.300 0.153 0.000 1.229 38 D CA 0.167 54.224 54.000 0.094 0.000 0.895 38 D CB 0.477 41.311 40.800 0.056 0.000 1.046 38 D HN 0.298 nan 8.370 nan 0.000 0.498 39 F N 1.739 121.784 119.950 0.158 0.000 2.797 39 F HA 0.169 4.695 4.527 -0.001 0.000 0.302 39 F C 1.779 177.661 175.800 0.137 0.000 1.130 39 F CA -0.081 58.049 58.000 0.217 0.000 1.387 39 F CB 0.291 39.406 39.000 0.192 0.000 1.107 39 F HN 0.411 nan 8.300 nan 0.000 0.577 40 A N 1.112 124.077 122.820 0.242 0.000 3.091 40 A HA 0.393 4.712 4.320 -0.001 0.000 0.264 40 A C 0.044 177.692 177.584 0.107 0.000 1.673 40 A CA -0.216 51.914 52.037 0.156 0.000 1.362 40 A CB -1.556 17.515 19.000 0.119 0.000 1.137 40 A HN 0.099 nan 8.150 nan 0.000 0.617 41 I N 0.245 120.873 120.570 0.096 0.000 2.581 41 I HA 0.309 4.479 4.170 -0.001 0.000 0.288 41 I C 1.457 177.600 176.117 0.042 0.000 1.047 41 I CA 0.304 61.636 61.300 0.053 0.000 1.374 41 I CB 1.598 39.609 38.000 0.019 0.000 1.423 41 I HN 0.379 nan 8.210 nan 0.000 0.549 42 G N 6.297 115.115 108.800 0.030 0.000 3.562 42 G HA2 0.297 4.256 3.960 -0.001 0.000 0.279 42 G HA3 0.297 4.256 3.960 -0.001 0.000 0.279 42 G C 0.258 175.175 174.900 0.028 0.000 1.314 42 G CA -0.129 44.987 45.100 0.027 0.000 1.189 42 G HN 0.448 nan 8.290 nan 0.000 0.562 43 L N 1.860 123.105 121.223 0.036 0.000 2.719 43 L HA 0.311 4.650 4.340 -0.001 0.000 0.236 43 L C 1.015 177.908 176.870 0.039 0.000 1.221 43 L CA -0.828 54.032 54.840 0.033 0.000 1.048 43 L CB 0.111 42.190 42.059 0.033 0.000 1.364 43 L HN 0.354 nan 8.230 nan 0.000 0.447 44 R N -0.981 119.541 120.500 0.036 0.000 2.643 44 R HA 0.132 4.472 4.340 -0.001 0.000 0.270 44 R C -0.030 176.289 176.300 0.030 0.000 1.061 44 R CA -0.030 56.093 56.100 0.039 0.000 1.107 44 R CB 0.793 31.114 30.300 0.035 0.000 0.999 44 R HN 0.219 nan 8.270 nan 0.000 0.460 45 N N 1.113 119.832 118.700 0.032 0.000 2.026 45 N HA -0.066 4.673 4.740 -0.001 0.000 0.239 45 N C 0.894 176.414 175.510 0.018 0.000 1.283 45 N CA -0.022 53.043 53.050 0.024 0.000 0.816 45 N CB -0.083 38.421 38.487 0.028 0.000 1.263 45 N HN 0.551 nan 8.380 nan 0.000 0.470 46 L N 2.328 123.565 121.223 0.023 0.000 2.013 46 L HA -0.138 4.201 4.340 -0.001 0.000 0.212 46 L C 1.601 178.470 176.870 -0.001 0.000 1.073 46 L CA 2.448 57.295 54.840 0.012 0.000 0.753 46 L CB -0.736 41.334 42.059 0.019 0.000 0.890 46 L HN 0.353 nan 8.230 nan 0.000 0.432 47 D N -1.035 119.366 120.400 0.001 0.000 2.218 47 D HA -0.246 4.393 4.640 -0.001 0.000 0.204 47 D C 2.185 178.480 176.300 -0.008 0.000 0.976 47 D CA 1.336 55.333 54.000 -0.005 0.000 0.853 47 D CB -0.532 40.266 40.800 -0.003 0.000 0.939 47 D HN 0.398 nan 8.370 nan 0.000 0.481 48 L N 0.437 121.657 121.223 -0.004 0.000 2.027 48 L HA -0.100 4.239 4.340 -0.001 0.000 0.206 48 L C 2.273 179.137 176.870 -0.010 0.000 1.074 48 L CA 1.164 56.001 54.840 -0.005 0.000 0.745 48 L CB -0.448 41.611 42.059 -0.000 0.000 0.898 48 L HN -0.099 nan 8.230 nan 0.000 0.433 49 I N -0.385 120.179 120.570 -0.010 0.000 2.226 49 I HA -0.239 3.930 4.170 -0.001 0.000 0.245 49 I C 2.229 178.330 176.117 -0.027 0.000 1.100 49 I CA 1.296 62.585 61.300 -0.018 0.000 1.374 49 I CB -1.136 36.852 38.000 -0.021 0.000 1.057 49 I HN 0.321 nan 8.210 nan 0.000 0.413 50 M N -0.121 119.462 119.600 -0.028 0.000 2.595 50 M HA 0.182 4.662 4.480 -0.001 0.000 0.248 50 M C 1.367 177.649 176.300 -0.030 0.000 1.119 50 M CA 0.683 55.962 55.300 -0.034 0.000 1.079 50 M CB -0.983 31.597 32.600 -0.034 0.000 1.472 50 M HN 0.413 nan 8.290 nan 0.000 0.501 51 G N 1.750 110.536 108.800 -0.023 0.000 2.273 51 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.280 51 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.280 51 G C 0.573 175.460 174.900 -0.022 0.000 1.047 51 G CA 0.425 45.512 45.100 -0.021 0.000 0.869 51 G HN 0.730 nan 8.290 nan 0.000 0.502 52 C N -2.456 116.831 119.300 -0.021 0.000 3.125 52 C HA 0.587 5.046 4.460 -0.001 0.000 0.284 52 C C 1.650 176.630 174.990 -0.017 0.000 1.386 52 C CA 0.484 59.489 59.018 -0.021 0.000 1.763 52 C CB 0.055 27.782 27.740 -0.023 0.000 2.377 52 C HN 0.556 nan 8.230 nan 0.000 0.620 53 E N 1.724 121.914 120.200 -0.016 0.000 2.113 53 E HA -0.286 4.063 4.350 -0.001 0.000 0.210 53 E C 2.006 178.595 176.600 -0.019 0.000 1.040 53 E CA 1.721 58.112 56.400 -0.015 0.000 0.847 53 E CB -0.142 29.551 29.700 -0.013 0.000 0.755 53 E HN 0.668 nan 8.360 nan 0.000 0.459 54 R N -0.251 120.237 120.500 -0.020 0.000 2.328 54 R HA -0.032 4.307 4.340 -0.001 0.000 0.207 54 R C 1.702 177.986 176.300 -0.027 0.000 1.056 54 R CA 0.501 56.587 56.100 -0.023 0.000 1.016 54 R CB 0.065 30.353 30.300 -0.020 0.000 0.872 54 R HN 0.090 nan 8.270 nan 0.000 0.471 55 R N -0.111 120.374 120.500 -0.025 0.000 2.397 55 R HA 0.149 4.488 4.340 -0.001 0.000 0.241 55 R C -0.062 176.219 176.300 -0.031 0.000 0.914 55 R CA -0.118 55.967 56.100 -0.025 0.000 1.071 55 R CB 0.874 31.165 30.300 -0.015 0.000 1.116 55 R HN -0.088 nan 8.270 nan 0.000 0.524 56 V N 2.103 121.997 119.914 -0.034 0.000 2.434 56 V HA -0.059 4.061 4.120 -0.001 0.000 0.281 56 V C 1.193 177.231 176.094 -0.095 0.000 1.005 56 V CA 0.547 62.822 62.300 -0.041 0.000 1.089 56 V CB 1.060 32.866 31.823 -0.028 0.000 0.978 56 V HN 0.029 nan 8.190 nan 0.000 0.474 57 V N 4.926 124.758 119.914 -0.137 0.000 2.854 57 V HA 0.249 4.369 4.120 -0.001 0.000 0.236 57 V C 0.012 175.777 176.094 -0.549 0.000 1.157 57 V CA 0.511 62.590 62.300 -0.368 0.000 1.187 57 V CB -0.025 31.561 31.823 -0.395 0.000 0.949 57 V HN 0.687 nan 8.190 nan 0.000 0.488 58 Y N 0.677 120.986 120.300 0.016 0.000 2.576 58 Y HA 0.624 5.173 4.550 -0.001 0.000 0.346 58 Y C -0.530 175.382 175.900 0.021 0.000 1.018 58 Y CA -1.790 56.321 58.100 0.018 0.000 1.050 58 Y CB 1.461 39.932 38.460 0.018 0.000 1.280 58 Y HN 0.365 nan 8.280 nan 0.000 0.474 59 D N -1.076 119.450 120.400 0.210 0.000 2.714 59 D HA 0.223 4.862 4.640 -0.001 0.000 0.278 59 D C 0.417 176.822 176.300 0.176 0.000 1.102 59 D CA -0.642 53.443 54.000 0.142 0.000 1.108 59 D CB 0.346 41.211 40.800 0.108 0.000 1.444 59 D HN 0.246 nan 8.370 nan 0.000 0.568 60 F N 0.407 120.330 119.950 -0.044 0.000 2.120 60 F HA -0.166 4.360 4.527 -0.001 0.000 0.300 60 F C 1.803 177.557 175.800 -0.077 0.000 1.095 60 F CA 1.170 59.112 58.000 -0.098 0.000 1.249 60 F CB -0.468 38.423 39.000 -0.182 0.000 0.995 60 F HN 0.205 nan 8.300 nan 0.000 0.480 61 V N 0.484 120.444 119.914 0.076 0.000 2.307 61 V HA -0.313 3.807 4.120 -0.001 0.000 0.245 61 V C 1.982 178.082 176.094 0.010 0.000 1.045 61 V CA 2.110 64.387 62.300 -0.039 0.000 1.024 61 V CB -1.039 30.758 31.823 -0.043 0.000 0.651 61 V HN 0.319 nan 8.190 nan 0.000 0.449 62 N N 0.179 118.914 118.700 0.059 0.000 2.137 62 N HA -0.177 4.562 4.740 -0.001 0.000 0.190 62 N C 1.660 177.176 175.510 0.009 0.000 1.017 62 N CA 1.438 54.517 53.050 0.049 0.000 0.859 62 N CB -0.256 38.304 38.487 0.123 0.000 1.002 62 N HN 0.337 nan 8.380 nan 0.000 0.428 63 V N 1.186 121.128 119.914 0.046 0.000 2.323 63 V HA -0.134 3.985 4.120 -0.001 0.000 0.244 63 V C 2.086 178.191 176.094 0.017 0.000 1.041 63 V CA 1.205 63.522 62.300 0.028 0.000 1.025 63 V CB -0.405 31.463 31.823 0.075 0.000 0.656 63 V HN 0.289 nan 8.190 nan 0.000 0.451 64 I N -0.026 120.557 120.570 0.022 0.000 2.194 64 I HA -0.338 3.832 4.170 -0.001 0.000 0.246 64 I C 2.328 178.425 176.117 -0.032 0.000 1.093 64 I CA 1.738 63.023 61.300 -0.025 0.000 1.355 64 I CB -0.313 37.624 38.000 -0.105 0.000 1.046 64 I HN 0.391 nan 8.210 nan 0.000 0.413 65 Q N 0.352 120.133 119.800 -0.032 0.000 2.415 65 Q HA 0.093 4.432 4.340 -0.001 0.000 0.206 65 Q C 1.387 177.368 176.000 -0.032 0.000 0.946 65 Q CA 0.535 56.319 55.803 -0.031 0.000 0.951 65 Q CB 0.374 29.096 28.738 -0.027 0.000 1.026 65 Q HN 0.677 nan 8.270 nan 0.000 0.510 66 G N 1.291 110.069 108.800 -0.036 0.000 2.168 66 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.263 66 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.263 66 G C 0.347 175.206 174.900 -0.069 0.000 0.977 66 G CA 0.564 45.636 45.100 -0.047 0.000 0.659 66 G HN 0.364 nan 8.290 nan 0.000 0.533 67 D N 0.370 120.724 120.400 -0.076 0.000 2.347 67 D HA 0.463 5.102 4.640 -0.001 0.000 0.213 67 D C 1.293 177.438 176.300 -0.258 0.000 0.985 67 D CA 1.539 55.473 54.000 -0.111 0.000 0.879 67 D CB 0.322 41.090 40.800 -0.053 0.000 0.919 67 D HN 1.172 nan 8.370 nan 0.000 0.526 68 A N -0.438 122.227 122.820 -0.258 0.000 2.608 68 A HA 0.529 4.849 4.320 -0.001 0.000 0.292 68 A C -0.111 177.359 177.584 -0.190 0.000 1.066 68 A CA -0.721 51.079 52.037 -0.396 0.000 0.676 68 A CB 0.871 19.455 19.000 -0.693 0.000 1.277 68 A HN 0.013 nan 8.150 nan 0.000 0.413 69 T N -0.511 113.949 114.554 -0.156 0.000 2.862 69 T HA 0.561 4.911 4.350 -0.001 0.000 0.276 69 T C 1.320 175.997 174.700 -0.039 0.000 0.974 69 T CA -0.404 61.652 62.100 -0.073 0.000 0.966 69 T CB 0.427 69.261 68.868 -0.055 0.000 1.072 69 T HN 0.518 nan 8.240 nan 0.000 0.538 70 L N 0.957 122.169 121.223 -0.019 0.000 2.012 70 L HA -0.148 4.192 4.340 -0.001 0.000 0.210 70 L C 3.141 180.019 176.870 0.013 0.000 1.073 70 L CA 1.799 56.634 54.840 -0.007 0.000 0.748 70 L CB -0.698 41.352 42.059 -0.014 0.000 0.891 70 L HN 0.840 nan 8.230 nan 0.000 0.431 71 N N 0.206 118.910 118.700 0.008 0.000 2.137 71 N HA -0.265 4.475 4.740 -0.001 0.000 0.190 71 N C 1.766 177.314 175.510 0.063 0.000 1.017 71 N CA 1.757 54.823 53.050 0.026 0.000 0.859 71 N CB 0.026 38.520 38.487 0.011 0.000 1.002 71 N HN 0.531 nan 8.380 nan 0.000 0.428 72 Q N -0.535 119.300 119.800 0.058 0.000 2.187 72 Q HA 0.088 4.427 4.340 -0.001 0.000 0.199 72 Q C 1.955 178.096 176.000 0.235 0.000 0.957 72 Q CA 1.240 57.127 55.803 0.140 0.000 0.857 72 Q CB 0.076 28.845 28.738 0.052 0.000 0.929 72 Q HN 0.464 nan 8.270 nan 0.000 0.453 73 A N 0.504 123.418 122.820 0.157 0.000 1.924 73 A HA 0.120 4.439 4.320 -0.001 0.000 0.211 73 A C 0.921 178.570 177.584 0.108 0.000 1.198 73 A CA -0.123 52.015 52.037 0.168 0.000 0.657 73 A CB -0.170 18.902 19.000 0.119 0.000 0.852 73 A HN 0.198 nan 8.150 nan 0.000 0.454 74 L N 1.416 122.691 121.223 0.088 0.000 2.540 74 L HA 0.058 4.397 4.340 -0.001 0.000 0.276 74 L C -0.571 176.410 176.870 0.186 0.000 1.212 74 L CA 0.306 55.219 54.840 0.122 0.000 0.893 74 L CB 0.231 42.366 42.059 0.126 0.000 1.138 74 L HN 0.318 nan 8.230 nan 0.000 0.491 75 I N 4.420 125.089 120.570 0.166 0.000 2.336 75 I HA 0.219 4.389 4.170 -0.001 0.000 0.292 75 I C 0.280 176.458 176.117 0.101 0.000 0.991 75 I CA -0.609 60.761 61.300 0.117 0.000 1.227 75 I CB 1.516 39.542 38.000 0.043 0.000 1.366 75 I HN 0.550 nan 8.210 nan 0.000 0.466 76 K N 5.254 125.663 120.400 0.014 0.000 2.322 76 K HA 0.099 4.419 4.320 -0.001 0.000 0.283 76 K C -0.325 176.134 176.600 -0.236 0.000 1.042 76 K CA -0.433 55.669 56.287 -0.308 0.000 0.958 76 K CB 0.783 33.152 32.500 -0.217 0.000 0.984 76 K HN 0.519 nan 8.250 nan 0.000 0.473 77 D N 3.140 123.358 120.400 -0.304 0.000 2.423 77 D HA -0.055 4.584 4.640 -0.001 0.000 0.238 77 D C 1.072 177.294 176.300 -0.130 0.000 1.142 77 D CA 0.377 54.278 54.000 -0.165 0.000 0.884 77 D CB 1.104 41.818 40.800 -0.143 0.000 1.199 77 D HN 0.600 nan 8.370 nan 0.000 0.438 78 K N 1.737 122.087 120.400 -0.084 0.000 2.097 78 K HA -0.098 4.222 4.320 -0.001 0.000 0.205 78 K C 1.331 177.897 176.600 -0.058 0.000 1.050 78 K CA 1.126 57.375 56.287 -0.062 0.000 0.938 78 K CB 0.217 32.690 32.500 -0.046 0.000 0.718 78 K HN 0.353 nan 8.250 nan 0.000 0.442 79 R N -1.092 119.372 120.500 -0.059 0.000 2.342 79 R HA 0.153 4.492 4.340 -0.001 0.000 0.204 79 R C -0.212 176.059 176.300 -0.049 0.000 0.882 79 R CA 0.336 56.408 56.100 -0.047 0.000 1.041 79 R CB 1.210 31.486 30.300 -0.040 0.000 1.188 79 R HN -0.068 nan 8.270 nan 0.000 0.598 80 T N 1.666 116.183 114.554 -0.062 0.000 2.815 80 T HA 0.236 4.586 4.350 -0.001 0.000 0.289 80 T C -0.607 174.053 174.700 -0.067 0.000 1.000 80 T CA -0.783 61.285 62.100 -0.054 0.000 0.958 80 T CB 1.892 70.733 68.868 -0.046 0.000 0.944 80 T HN -0.064 nan 8.240 nan 0.000 0.442 81 E N 2.710 122.882 120.200 -0.047 0.000 2.458 81 E HA -0.043 4.307 4.350 -0.001 0.000 0.264 81 E C 0.841 177.434 176.600 -0.012 0.000 1.097 81 E CA 0.382 56.758 56.400 -0.039 0.000 0.973 81 E CB 0.101 29.793 29.700 -0.013 0.000 0.963 81 E HN 0.860 nan 8.360 nan 0.000 0.451 82 N N -1.353 117.360 118.700 0.022 0.000 2.681 82 N HA -0.269 4.470 4.740 -0.001 0.000 0.250 82 N C -0.488 175.139 175.510 0.195 0.000 1.133 82 N CA 0.574 53.706 53.050 0.137 0.000 0.732 82 N CB -1.491 37.066 38.487 0.115 0.000 1.107 82 N HN 0.221 nan 8.380 nan 0.000 0.559 83 L N -0.082 121.154 121.223 0.021 0.000 2.341 83 L HA 0.688 5.027 4.340 -0.001 0.000 0.278 83 L C -1.063 175.727 176.870 -0.132 0.000 1.005 83 L CA -1.250 53.622 54.840 0.053 0.000 0.818 83 L CB 0.984 43.030 42.059 -0.022 0.000 1.259 83 L HN 0.146 nan 8.230 nan 0.000 0.418 84 Y N 4.324 124.706 120.300 0.135 0.000 2.570 84 Y HA 0.698 5.247 4.550 -0.001 0.000 0.345 84 Y C -0.539 175.347 175.900 -0.024 0.000 1.014 84 Y CA -0.666 57.484 58.100 0.082 0.000 1.063 84 Y CB 2.005 40.577 38.460 0.187 0.000 1.272 84 Y HN 0.392 nan 8.280 nan 0.000 0.477 85 I N 2.781 123.422 120.570 0.117 0.000 2.498 85 I HA 0.325 4.494 4.170 -0.001 0.000 0.290 85 I C -1.450 174.661 176.117 -0.011 0.000 1.032 85 I CA -0.745 60.565 61.300 0.016 0.000 1.073 85 I CB 1.912 39.912 38.000 -0.000 0.000 1.251 85 I HN 0.282 nan 8.210 nan 0.000 0.426 86 L N 9.747 130.913 121.223 -0.095 0.000 2.301 86 L HA 0.634 4.974 4.340 -0.001 0.000 0.278 86 L C -2.438 174.354 176.870 -0.129 0.000 1.022 86 L CA -1.966 52.782 54.840 -0.153 0.000 0.854 86 L CB 0.655 42.513 42.059 -0.335 0.000 1.226 86 L HN 0.255 nan 8.230 nan 0.000 0.429 87 P HA 0.309 nan 4.420 nan 0.000 0.276 87 P C -0.985 176.329 177.300 0.023 0.000 1.252 87 P CA -0.494 62.600 63.100 -0.010 0.000 0.802 87 P CB 1.037 32.742 31.700 0.008 0.000 1.035 88 A N 1.193 124.041 122.820 0.047 0.000 2.279 88 A HA 0.442 4.761 4.320 -0.001 0.000 0.303 88 A C 0.487 178.111 177.584 0.067 0.000 1.108 88 A CA -0.383 51.705 52.037 0.085 0.000 0.830 88 A CB -0.003 19.047 19.000 0.084 0.000 1.106 88 A HN 0.519 nan 8.150 nan 0.000 0.493 89 S N -0.452 115.287 115.700 0.065 0.000 2.565 89 S HA 0.120 4.589 4.470 -0.001 0.000 0.276 89 S C 0.831 175.449 174.600 0.030 0.000 1.326 89 S CA -0.223 58.003 58.200 0.043 0.000 1.045 89 S CB 0.594 63.811 63.200 0.028 0.000 0.918 89 S HN 0.670 nan 8.310 nan 0.000 0.505 90 Q N 1.628 121.442 119.800 0.024 0.000 2.435 90 Q HA -0.007 4.333 4.340 -0.001 0.000 0.207 90 Q C 0.734 176.743 176.000 0.014 0.000 0.956 90 Q CA 0.375 56.189 55.803 0.018 0.000 0.917 90 Q CB 0.018 28.764 28.738 0.013 0.000 0.997 90 Q HN 0.731 nan 8.270 nan 0.000 0.497 91 T N 0.985 115.547 114.554 0.012 0.000 2.900 91 T HA 0.139 4.489 4.350 -0.001 0.000 0.307 91 T C -0.277 174.426 174.700 0.004 0.000 1.065 91 T CA -0.382 61.721 62.100 0.006 0.000 1.105 91 T CB 0.413 69.282 68.868 0.002 0.000 0.979 91 T HN 0.265 nan 8.240 nan 0.000 0.544 92 R N 2.147 122.648 120.500 0.002 0.000 2.437 92 R HA 0.731 5.070 4.340 -0.001 0.000 0.310 92 R C -1.619 174.679 176.300 -0.004 0.000 0.955 92 R CA -0.987 55.114 56.100 0.002 0.000 0.851 92 R CB 1.228 31.530 30.300 0.005 0.000 1.161 92 R HN 0.471 nan 8.270 nan 0.000 0.446 93 D N 1.799 122.194 120.400 -0.008 0.000 2.087 93 D HA 0.049 4.689 4.640 -0.001 0.000 0.161 93 D C -0.169 176.120 176.300 -0.019 0.000 1.196 93 D CA -0.453 53.539 54.000 -0.014 0.000 0.916 93 D CB 1.262 42.050 40.800 -0.019 0.000 2.216 93 D HN 0.649 nan 8.370 nan 0.000 0.512 94 K N 1.180 121.571 120.400 -0.014 0.000 2.097 94 K HA -0.100 4.220 4.320 -0.001 0.000 0.206 94 K C 0.663 177.249 176.600 -0.024 0.000 1.049 94 K CA 1.337 57.617 56.287 -0.012 0.000 0.933 94 K CB 0.258 32.753 32.500 -0.008 0.000 0.717 94 K HN 0.424 nan 8.250 nan 0.000 0.442 95 D N 0.050 120.432 120.400 -0.030 0.000 2.323 95 D HA -0.028 4.612 4.640 -0.001 0.000 0.209 95 D C 1.642 177.907 176.300 -0.058 0.000 0.973 95 D CA 0.585 54.561 54.000 -0.039 0.000 0.874 95 D CB -0.001 40.779 40.800 -0.033 0.000 0.930 95 D HN 0.175 nan 8.370 nan 0.000 0.521 96 A N 1.402 124.186 122.820 -0.061 0.000 1.929 96 A HA -0.197 4.122 4.320 -0.001 0.000 0.221 96 A C 1.341 178.841 177.584 -0.141 0.000 1.211 96 A CA 1.027 53.013 52.037 -0.085 0.000 0.657 96 A CB -0.879 18.075 19.000 -0.077 0.000 0.827 96 A HN 0.269 nan 8.150 nan 0.000 0.462 97 L N 1.265 122.385 121.223 -0.171 0.000 2.281 97 L HA 0.321 4.661 4.340 -0.001 0.000 0.285 97 L C 0.463 177.254 176.870 -0.131 0.000 1.074 97 L CA -0.301 54.387 54.840 -0.253 0.000 0.817 97 L CB 1.027 42.901 42.059 -0.310 0.000 1.168 97 L HN 0.437 nan 8.230 nan 0.000 0.434 98 T N -0.688 113.796 114.554 -0.116 0.000 2.925 98 T HA 0.382 4.732 4.350 -0.001 0.000 0.285 98 T C 1.173 175.884 174.700 0.019 0.000 1.021 98 T CA -0.962 61.111 62.100 -0.046 0.000 1.042 98 T CB 1.944 70.788 68.868 -0.041 0.000 1.037 98 T HN 0.448 nan 8.240 nan 0.000 0.481 99 R N 0.744 121.276 120.500 0.054 0.000 2.091 99 R HA -0.128 4.212 4.340 -0.001 0.000 0.238 99 R C 2.197 178.623 176.300 0.211 0.000 1.136 99 R CA 1.871 58.093 56.100 0.204 0.000 0.959 99 R CB -0.481 29.857 30.300 0.064 0.000 0.856 99 R HN 0.923 nan 8.270 nan 0.000 0.437 100 E N -0.078 120.177 120.200 0.092 0.000 2.028 100 E HA -0.134 4.215 4.350 -0.001 0.000 0.191 100 E C 2.048 178.652 176.600 0.006 0.000 0.988 100 E CA 1.280 57.712 56.400 0.054 0.000 0.799 100 E CB -0.272 29.446 29.700 0.030 0.000 0.755 100 E HN 0.363 nan 8.360 nan 0.000 0.447 101 G N 0.891 109.684 108.800 -0.012 0.000 2.514 101 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.217 101 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.217 101 G C 1.687 176.570 174.900 -0.028 0.000 1.198 101 G CA 1.317 46.396 45.100 -0.035 0.000 0.780 101 G HN 0.256 nan 8.290 nan 0.000 0.565 102 V N 1.837 121.734 119.914 -0.028 0.000 2.252 102 V HA -0.236 3.884 4.120 -0.001 0.000 0.249 102 V C 3.393 179.403 176.094 -0.140 0.000 1.056 102 V CA 2.365 64.692 62.300 0.046 0.000 1.022 102 V CB -1.130 30.824 31.823 0.218 0.000 0.641 102 V HN 0.525 nan 8.190 nan 0.000 0.445 103 A N -0.023 122.565 122.820 -0.387 0.000 1.917 103 A HA -0.333 3.986 4.320 -0.001 0.000 0.219 103 A C 2.265 179.700 177.584 -0.250 0.000 1.182 103 A CA 2.571 54.236 52.037 -0.621 0.000 0.633 103 A CB -0.527 18.223 19.000 -0.416 0.000 0.819 103 A HN 0.602 nan 8.150 nan 0.000 0.448 104 K N -0.427 119.902 120.400 -0.118 0.000 2.025 104 K HA -0.049 4.271 4.320 -0.001 0.000 0.207 104 K C 1.693 178.272 176.600 -0.034 0.000 1.049 104 K CA 1.593 57.847 56.287 -0.055 0.000 0.933 104 K CB -0.509 31.975 32.500 -0.026 0.000 0.714 104 K HN 0.128 nan 8.250 nan 0.000 0.438 105 V N 1.663 121.577 119.914 -0.000 0.000 2.252 105 V HA -0.298 3.822 4.120 -0.001 0.000 0.249 105 V C 2.343 178.422 176.094 -0.026 0.000 1.056 105 V CA 2.101 64.414 62.300 0.022 0.000 1.022 105 V CB -0.479 31.433 31.823 0.148 0.000 0.641 105 V HN 0.346 nan 8.190 nan 0.000 0.445 106 L N -0.395 120.801 121.223 -0.045 0.000 2.079 106 L HA -0.205 4.135 4.340 -0.001 0.000 0.210 106 L C 2.385 179.232 176.870 -0.039 0.000 1.081 106 L CA 1.623 56.432 54.840 -0.053 0.000 0.752 106 L CB -0.797 41.211 42.059 -0.086 0.000 0.896 106 L HN 0.366 nan 8.230 nan 0.000 0.433 107 D N 0.020 120.390 120.400 -0.050 0.000 2.097 107 D HA -0.174 4.465 4.640 -0.001 0.000 0.195 107 D C 1.787 178.084 176.300 -0.005 0.000 0.989 107 D CA 1.257 55.242 54.000 -0.025 0.000 0.827 107 D CB -0.187 40.595 40.800 -0.030 0.000 0.966 107 D HN 0.295 nan 8.370 nan 0.000 0.456 108 D N 0.336 120.732 120.400 -0.007 0.000 2.144 108 D HA -0.088 4.552 4.640 -0.001 0.000 0.199 108 D C 2.365 178.688 176.300 0.039 0.000 0.984 108 D CA 0.397 54.401 54.000 0.007 0.000 0.834 108 D CB -0.235 40.565 40.800 -0.001 0.000 0.955 108 D HN 0.250 nan 8.370 nan 0.000 0.465 109 L N 0.425 121.675 121.223 0.045 0.000 2.072 109 L HA -0.104 4.236 4.340 -0.001 0.000 0.205 109 L C 2.347 179.349 176.870 0.219 0.000 1.079 109 L CA 0.975 55.904 54.840 0.147 0.000 0.752 109 L CB -0.268 41.772 42.059 -0.032 0.000 0.906 109 L HN -0.076 nan 8.230 nan 0.000 0.436 110 K N 0.353 120.813 120.400 0.100 0.000 2.103 110 K HA -0.180 4.139 4.320 -0.001 0.000 0.207 110 K C 2.168 178.797 176.600 0.048 0.000 1.048 110 K CA 1.470 57.801 56.287 0.074 0.000 0.930 110 K CB -0.282 32.235 32.500 0.028 0.000 0.716 110 K HN 0.306 nan 8.250 nan 0.000 0.444 111 A N 0.756 123.597 122.820 0.035 0.000 2.015 111 A HA -0.081 4.239 4.320 -0.001 0.000 0.219 111 A C 1.806 179.381 177.584 -0.014 0.000 1.163 111 A CA 1.114 53.154 52.037 0.006 0.000 0.646 111 A CB -0.345 18.656 19.000 0.001 0.000 0.806 111 A HN 0.212 nan 8.150 nan 0.000 0.448 112 M N -0.288 119.313 119.600 0.002 0.000 2.563 112 M HA 0.063 4.542 4.480 -0.001 0.000 0.231 112 M C -0.393 175.767 176.300 -0.233 0.000 1.136 112 M CA 0.250 55.485 55.300 -0.109 0.000 1.026 112 M CB -0.029 32.515 32.600 -0.094 0.000 1.597 112 M HN 0.248 nan 8.290 nan 0.000 0.495 113 D N -0.188 120.147 120.400 -0.108 0.000 2.981 113 D HA -0.163 4.476 4.640 -0.001 0.000 0.223 113 D C -0.754 175.467 176.300 -0.132 0.000 1.151 113 D CA 0.763 54.697 54.000 -0.111 0.000 0.827 113 D CB -1.618 39.105 40.800 -0.129 0.000 1.101 113 D HN 0.264 nan 8.370 nan 0.000 0.426 114 F N 1.165 121.096 119.950 -0.031 0.000 2.543 114 F HA 0.060 4.587 4.527 0.000 0.000 0.375 114 F C 2.108 177.896 175.800 -0.020 0.000 1.075 114 F CA 0.400 58.399 58.000 -0.002 0.000 1.225 114 F CB 0.515 39.514 39.000 -0.002 0.000 1.099 114 F HN -0.124 nan 8.300 nan 0.000 0.561 115 E N 2.356 122.664 120.200 0.181 0.000 2.158 115 E HA -0.047 4.303 4.350 -0.001 0.000 0.191 115 E C -0.389 176.053 176.600 -0.263 0.000 0.982 115 E CA 0.879 57.258 56.400 -0.035 0.000 0.823 115 E CB 0.232 29.962 29.700 0.050 0.000 0.766 115 E HN 0.322 nan 8.360 nan 0.000 0.468 116 F N 0.156 120.198 119.950 0.154 0.000 2.547 116 F HA 0.428 4.955 4.527 -0.001 0.000 0.316 116 F C -0.319 175.519 175.800 0.063 0.000 1.121 116 F CA -0.689 57.370 58.000 0.098 0.000 0.911 116 F CB 1.605 40.652 39.000 0.079 0.000 1.179 116 F HN -0.231 nan 8.300 nan 0.000 0.443 117 I N 4.552 125.231 120.570 0.182 0.000 2.466 117 I HA 0.311 4.480 4.170 -0.001 0.000 0.279 117 I C -1.093 175.084 176.117 0.101 0.000 1.033 117 I CA -0.734 60.603 61.300 0.062 0.000 1.123 117 I CB 1.420 39.427 38.000 0.012 0.000 1.237 117 I HN 0.177 nan 8.210 nan 0.000 0.460 118 V N 5.152 125.116 119.914 0.084 0.000 2.406 118 V HA 0.214 4.334 4.120 -0.001 0.000 0.272 118 V C -0.009 176.140 176.094 0.091 0.000 1.043 118 V CA -0.333 62.017 62.300 0.085 0.000 0.915 118 V CB 1.250 33.106 31.823 0.055 0.000 0.988 118 V HN 0.763 nan 8.190 nan 0.000 0.466 119 C N 4.044 123.402 119.300 0.097 0.000 2.251 119 C HA 0.348 4.807 4.460 -0.001 0.000 0.323 119 C C 0.332 175.380 174.990 0.096 0.000 1.241 119 C CA -0.874 58.230 59.018 0.144 0.000 1.601 119 C CB 0.173 27.877 27.740 -0.060 0.000 2.251 119 C HN 0.870 nan 8.230 nan 0.000 0.488 120 D N 2.422 122.935 120.400 0.187 0.000 2.352 120 D HA 0.160 4.799 4.640 -0.001 0.000 0.245 120 D C 0.347 176.742 176.300 0.158 0.000 1.224 120 D CA 0.649 54.729 54.000 0.133 0.000 0.879 120 D CB 0.851 41.720 40.800 0.116 0.000 1.057 120 D HN 0.561 nan 8.370 nan 0.000 0.491 121 S N 4.328 120.072 115.700 0.073 0.000 2.584 121 S HA 0.472 4.942 4.470 -0.001 0.000 0.273 121 S C -2.290 172.364 174.600 0.090 0.000 1.311 121 S CA -1.331 56.907 58.200 0.063 0.000 1.034 121 S CB 0.755 63.952 63.200 -0.005 0.000 0.939 121 S HN 0.358 nan 8.310 nan 0.000 0.513 122 P HA 0.249 nan 4.420 nan 0.000 0.273 122 P C -0.622 176.712 177.300 0.056 0.000 1.250 122 P CA -0.391 62.759 63.100 0.083 0.000 0.793 122 P CB 0.241 31.996 31.700 0.092 0.000 1.011 123 A N 0.437 123.285 122.820 0.048 0.000 2.346 123 A HA 0.561 4.881 4.320 -0.001 0.000 0.255 123 A C 0.851 178.454 177.584 0.032 0.000 1.113 123 A CA 0.695 52.754 52.037 0.037 0.000 0.798 123 A CB -1.213 17.807 19.000 0.033 0.000 1.073 123 A HN 0.924 nan 8.150 nan 0.000 0.502 124 G N -1.511 107.305 108.800 0.026 0.000 2.728 124 G HA2 0.066 4.026 3.960 -0.001 0.000 0.294 124 G HA3 0.066 4.026 3.960 -0.001 0.000 0.294 124 G C 0.039 174.950 174.900 0.019 0.000 1.342 124 G CA 0.179 45.292 45.100 0.021 0.000 0.866 124 G HN 2.132 nan 8.290 nan 0.000 0.534 125 I N -2.952 117.627 120.570 0.016 0.000 3.813 125 I HA 0.469 4.639 4.170 -0.001 0.000 0.323 125 I C 0.399 176.523 176.117 0.012 0.000 1.536 125 I CA -0.528 60.780 61.300 0.013 0.000 1.083 125 I CB 0.261 38.267 38.000 0.009 0.000 1.265 125 I HN 0.506 nan 8.210 nan 0.000 0.507 126 E N 1.629 121.838 120.200 0.014 0.000 2.855 126 E HA 0.110 4.459 4.350 -0.001 0.000 0.259 126 E C 1.372 177.981 176.600 0.015 0.000 1.390 126 E CA 0.470 56.878 56.400 0.012 0.000 1.069 126 E CB 0.489 30.198 29.700 0.014 0.000 1.172 126 E HN 0.351 nan 8.360 nan 0.000 0.668 127 T N -2.299 112.262 114.554 0.011 0.000 2.833 127 T HA -0.119 4.230 4.350 -0.001 0.000 0.269 127 T C 1.855 176.575 174.700 0.033 0.000 1.054 127 T CA 1.031 63.136 62.100 0.009 0.000 1.135 127 T CB -0.764 68.101 68.868 -0.005 0.000 0.869 127 T HN 0.543 nan 8.240 nan 0.000 0.466 128 G N 1.547 110.375 108.800 0.047 0.000 2.491 128 G HA2 -0.049 3.911 3.960 -0.001 0.000 0.218 128 G HA3 -0.049 3.911 3.960 -0.001 0.000 0.218 128 G C 1.925 176.882 174.900 0.094 0.000 1.180 128 G CA 1.036 46.187 45.100 0.085 0.000 0.774 128 G HN 0.784 nan 8.290 nan 0.000 0.562 129 A N 0.105 122.958 122.820 0.054 0.000 1.968 129 A HA 0.255 4.575 4.320 -0.001 0.000 0.217 129 A C 2.442 180.031 177.584 0.008 0.000 1.169 129 A CA 1.037 53.091 52.037 0.028 0.000 0.638 129 A CB -0.261 18.752 19.000 0.022 0.000 0.812 129 A HN 0.353 nan 8.150 nan 0.000 0.446 130 L N -1.650 119.585 121.223 0.020 0.000 2.017 130 L HA -0.189 4.150 4.340 -0.001 0.000 0.208 130 L C 2.688 179.580 176.870 0.036 0.000 1.073 130 L CA 1.690 56.543 54.840 0.021 0.000 0.745 130 L CB -0.531 41.534 42.059 0.010 0.000 0.894 130 L HN 0.414 nan 8.230 nan 0.000 0.432 131 M N 0.426 120.057 119.600 0.052 0.000 2.108 131 M HA -0.181 4.298 4.480 -0.001 0.000 0.261 131 M C 2.271 178.621 176.300 0.083 0.000 1.066 131 M CA 2.097 57.476 55.300 0.131 0.000 1.107 131 M CB -0.512 32.222 32.600 0.224 0.000 1.356 131 M HN 0.207 nan 8.290 nan 0.000 0.406 132 A N -0.499 122.237 122.820 -0.141 0.000 2.019 132 A HA -0.037 4.282 4.320 -0.001 0.000 0.219 132 A C 1.831 179.163 177.584 -0.419 0.000 1.164 132 A CA 1.809 53.401 52.037 -0.743 0.000 0.644 132 A CB -0.953 17.749 19.000 -0.496 0.000 0.805 132 A HN 0.707 nan 8.150 nan 0.000 0.449 133 L N -5.052 116.083 121.223 -0.147 0.000 2.638 133 L HA 0.362 4.702 4.340 -0.001 0.000 0.232 133 L C 1.941 178.783 176.870 -0.046 0.000 1.099 133 L CA 0.582 55.374 54.840 -0.081 0.000 0.883 133 L CB -0.951 41.077 42.059 -0.052 0.000 1.136 133 L HN 0.184 nan 8.230 nan 0.000 0.492 134 Y N 1.237 121.436 120.300 -0.168 0.000 2.081 134 Y HA -0.215 4.335 4.550 -0.001 0.000 0.280 134 Y C 1.574 177.246 175.900 -0.379 0.000 1.163 134 Y CA 2.102 60.010 58.100 -0.320 0.000 1.135 134 Y CB -0.347 37.819 38.460 -0.489 0.000 0.970 134 Y HN 0.212 nan 8.280 nan 0.000 0.498 135 F N 0.157 120.138 119.950 0.052 0.000 2.732 135 F HA 0.374 4.900 4.527 -0.000 0.000 0.303 135 F C 1.281 177.064 175.800 -0.028 0.000 1.110 135 F CA -0.101 57.897 58.000 -0.003 0.000 1.355 135 F CB -0.650 38.430 39.000 0.134 0.000 1.081 135 F HN 0.024 nan 8.300 nan 0.000 0.565 136 A N 0.450 123.307 122.820 0.061 0.000 2.483 136 A HA 0.061 4.380 4.320 -0.001 0.000 0.238 136 A C 0.979 178.577 177.584 0.024 0.000 1.070 136 A CA -0.042 52.020 52.037 0.041 0.000 0.770 136 A CB 0.214 19.214 19.000 0.000 0.000 1.008 136 A HN 0.263 nan 8.150 nan 0.000 0.497 137 D N 0.477 120.902 120.400 0.043 0.000 2.324 137 D HA 0.094 4.734 4.640 -0.001 0.000 0.212 137 D C 0.304 176.626 176.300 0.037 0.000 0.984 137 D CA 1.029 55.047 54.000 0.030 0.000 0.885 137 D CB 0.366 41.188 40.800 0.035 0.000 0.996 137 D HN 0.776 nan 8.370 nan 0.000 0.505 138 E N -0.391 119.852 120.200 0.072 0.000 2.392 138 E HA 0.734 5.084 4.350 -0.001 0.000 0.269 138 E C -1.227 175.440 176.600 0.112 0.000 0.924 138 E CA -1.020 55.445 56.400 0.110 0.000 0.784 138 E CB 2.925 32.769 29.700 0.239 0.000 1.292 138 E HN -0.047 nan 8.360 nan 0.000 0.447 139 A N 1.644 124.542 122.820 0.130 0.000 2.427 139 A HA 0.598 4.917 4.320 -0.001 0.000 0.298 139 A C -1.131 176.558 177.584 0.175 0.000 1.036 139 A CA -0.581 51.519 52.037 0.105 0.000 0.701 139 A CB 0.682 19.703 19.000 0.036 0.000 1.250 139 A HN 0.537 nan 8.150 nan 0.000 0.412 140 I N 4.005 124.663 120.570 0.147 0.000 2.330 140 I HA 0.232 4.401 4.170 -0.001 0.000 0.286 140 I C -0.515 175.661 176.117 0.099 0.000 1.025 140 I CA -0.476 60.915 61.300 0.151 0.000 1.197 140 I CB 1.032 39.104 38.000 0.120 0.000 1.358 140 I HN 0.438 nan 8.210 nan 0.000 0.467 141 I N 5.894 126.519 120.570 0.092 0.000 2.294 141 I HA 0.115 4.284 4.170 -0.001 0.000 0.295 141 I C 0.440 176.595 176.117 0.064 0.000 1.098 141 I CA 0.070 61.407 61.300 0.061 0.000 1.277 141 I CB 0.041 38.067 38.000 0.044 0.000 1.434 141 I HN 0.457 nan 8.210 nan 0.000 0.498 142 T N 5.877 120.468 114.554 0.063 0.000 2.729 142 T HA 0.362 4.712 4.350 -0.001 0.000 0.296 142 T C 0.466 175.199 174.700 0.055 0.000 0.928 142 T CA -0.132 62.008 62.100 0.068 0.000 1.045 142 T CB 0.451 69.365 68.868 0.077 0.000 0.902 142 T HN 0.549 nan 8.240 nan 0.000 0.500 143 T N 4.030 118.616 114.554 0.054 0.000 2.928 143 T HA 0.346 4.695 4.350 -0.001 0.000 0.296 143 T C -0.049 174.684 174.700 0.055 0.000 1.000 143 T CA -0.897 61.231 62.100 0.047 0.000 0.989 143 T CB 1.005 69.897 68.868 0.039 0.000 1.005 143 T HN 0.488 nan 8.240 nan 0.000 0.442 144 N N 3.070 121.799 118.700 0.049 0.000 2.530 144 N HA 0.314 5.053 4.740 -0.001 0.000 0.277 144 N C -2.453 173.087 175.510 0.049 0.000 1.168 144 N CA -1.864 51.216 53.050 0.051 0.000 0.979 144 N CB 0.890 39.397 38.487 0.033 0.000 1.141 144 N HN 0.290 nan 8.380 nan 0.000 0.459 145 P HA 0.121 nan 4.420 nan 0.000 0.218 145 P C -1.287 176.016 177.300 0.004 0.000 1.793 145 P CA 0.375 63.504 63.100 0.048 0.000 0.941 145 P CB -0.048 31.686 31.700 0.056 0.000 1.919 146 E N -0.949 119.256 120.200 0.008 0.000 2.343 146 E HA 0.200 4.550 4.350 -0.001 0.000 0.270 146 E C 0.681 177.284 176.600 0.005 0.000 0.895 146 E CA -1.017 55.382 56.400 -0.001 0.000 0.767 146 E CB 1.886 31.584 29.700 -0.003 0.000 1.248 146 E HN -0.286 nan 8.360 nan 0.000 0.440 147 V N 1.305 121.220 119.914 0.001 0.000 2.278 147 V HA -0.328 3.792 4.120 -0.001 0.000 0.251 147 V C 1.866 177.963 176.094 0.005 0.000 1.062 147 V CA 2.552 64.853 62.300 0.003 0.000 1.038 147 V CB -0.582 31.241 31.823 0.000 0.000 0.646 147 V HN 0.663 nan 8.190 nan 0.000 0.447 148 S N -0.441 115.262 115.700 0.005 0.000 2.343 148 S HA -0.234 4.235 4.470 -0.001 0.000 0.219 148 S C 2.216 176.822 174.600 0.011 0.000 1.033 148 S CA 1.702 59.906 58.200 0.007 0.000 1.014 148 S CB -0.587 62.617 63.200 0.007 0.000 0.915 148 S HN 0.637 nan 8.310 nan 0.000 0.435 149 S N 0.935 116.643 115.700 0.013 0.000 2.372 149 S HA -0.157 4.313 4.470 -0.001 0.000 0.227 149 S C 1.897 176.508 174.600 0.018 0.000 1.044 149 S CA 1.646 59.856 58.200 0.018 0.000 1.050 149 S CB -0.584 62.630 63.200 0.023 0.000 0.901 149 S HN 0.271 nan 8.310 nan 0.000 0.447 150 V N 1.321 121.244 119.914 0.016 0.000 2.427 150 V HA -0.062 4.058 4.120 -0.001 0.000 0.248 150 V C 2.750 178.850 176.094 0.011 0.000 1.051 150 V CA 2.002 64.311 62.300 0.015 0.000 1.048 150 V CB -0.578 31.254 31.823 0.014 0.000 0.666 150 V HN 0.450 nan 8.190 nan 0.000 0.456 151 R N -0.295 120.211 120.500 0.009 0.000 2.073 151 R HA -0.156 4.184 4.340 -0.001 0.000 0.234 151 R C 2.031 178.336 176.300 0.007 0.000 1.134 151 R CA 1.944 58.048 56.100 0.007 0.000 0.952 151 R CB -0.373 29.930 30.300 0.005 0.000 0.850 151 R HN 0.512 nan 8.270 nan 0.000 0.433 152 D N -0.250 120.156 120.400 0.010 0.000 2.144 152 D HA -0.096 4.544 4.640 -0.001 0.000 0.199 152 D C 1.860 178.167 176.300 0.011 0.000 0.984 152 D CA 1.161 55.167 54.000 0.011 0.000 0.834 152 D CB -0.190 40.618 40.800 0.013 0.000 0.955 152 D HN 0.031 nan 8.370 nan 0.000 0.465 153 S N 0.267 115.975 115.700 0.013 0.000 2.368 153 S HA -0.166 4.304 4.470 -0.001 0.000 0.225 153 S C 1.549 176.154 174.600 0.009 0.000 1.030 153 S CA 1.106 59.314 58.200 0.014 0.000 0.999 153 S CB -0.185 63.026 63.200 0.018 0.000 0.844 153 S HN 0.228 nan 8.310 nan 0.000 0.459 154 D N 1.263 121.667 120.400 0.006 0.000 2.117 154 D HA -0.137 4.503 4.640 -0.001 0.000 0.197 154 D C 2.087 178.387 176.300 0.001 0.000 0.987 154 D CA 1.101 55.103 54.000 0.002 0.000 0.829 154 D CB -0.148 40.653 40.800 0.002 0.000 0.961 154 D HN 0.234 nan 8.370 nan 0.000 0.460 155 R N 0.407 120.909 120.500 0.003 0.000 2.081 155 R HA -0.068 4.272 4.340 -0.001 0.000 0.235 155 R C 2.241 178.542 176.300 0.001 0.000 1.131 155 R CA 1.004 57.105 56.100 0.002 0.000 0.960 155 R CB -0.774 29.528 30.300 0.004 0.000 0.856 155 R HN 0.165 nan 8.270 nan 0.000 0.436 156 I N 0.792 121.364 120.570 0.003 0.000 2.264 156 I HA -0.256 3.913 4.170 -0.001 0.000 0.248 156 I C 2.059 178.174 176.117 -0.003 0.000 1.111 156 I CA 1.314 62.615 61.300 0.003 0.000 1.382 156 I CB -0.807 37.198 38.000 0.007 0.000 1.060 156 I HN 0.252 nan 8.210 nan 0.000 0.418 157 L N 0.417 121.637 121.223 -0.004 0.000 2.046 157 L HA -0.129 4.210 4.340 -0.001 0.000 0.208 157 L C 2.696 179.558 176.870 -0.013 0.000 1.077 157 L CA 1.845 56.679 54.840 -0.010 0.000 0.747 157 L CB -1.172 40.881 42.059 -0.010 0.000 0.896 157 L HN 0.252 nan 8.230 nan 0.000 0.432 158 G N 0.090 108.884 108.800 -0.009 0.000 2.476 158 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.218 158 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.218 158 G C 1.607 176.501 174.900 -0.010 0.000 1.164 158 G CA 1.168 46.262 45.100 -0.009 0.000 0.768 158 G HN 0.370 nan 8.290 nan 0.000 0.560 159 I N 0.377 120.943 120.570 -0.008 0.000 2.361 159 I HA -0.103 4.066 4.170 -0.001 0.000 0.251 159 I C 2.630 178.738 176.117 -0.015 0.000 1.133 159 I CA 0.496 61.792 61.300 -0.007 0.000 1.413 159 I CB -0.185 37.814 38.000 -0.002 0.000 1.073 159 I HN 0.131 nan 8.210 nan 0.000 0.424 160 L N 0.533 121.744 121.223 -0.020 0.000 2.141 160 L HA -0.131 4.209 4.340 -0.001 0.000 0.209 160 L C 2.302 179.147 176.870 -0.042 0.000 1.094 160 L CA 1.045 55.865 54.840 -0.033 0.000 0.763 160 L CB -0.398 41.643 42.059 -0.030 0.000 0.908 160 L HN 0.244 nan 8.230 nan 0.000 0.437 161 A N -1.619 121.182 122.820 -0.032 0.000 2.379 161 A HA 0.125 4.444 4.320 -0.001 0.000 0.236 161 A C 1.695 179.261 177.584 -0.030 0.000 1.272 161 A CA 0.726 52.742 52.037 -0.034 0.000 0.886 161 A CB -0.061 18.923 19.000 -0.027 0.000 0.962 161 A HN 0.440 nan 8.150 nan 0.000 0.504 162 S N -1.876 113.807 115.700 -0.028 0.000 2.658 162 S HA 0.187 4.656 4.470 -0.001 0.000 0.277 162 S C 0.902 175.494 174.600 -0.013 0.000 1.078 162 S CA -0.028 58.161 58.200 -0.019 0.000 1.124 162 S CB -0.070 63.124 63.200 -0.010 0.000 1.016 162 S HN 0.293 nan 8.310 nan 0.000 0.543 163 K N 2.374 122.768 120.400 -0.011 0.000 2.447 163 K HA 0.306 4.625 4.320 -0.001 0.000 0.205 163 K C 0.068 176.682 176.600 0.023 0.000 1.059 163 K CA 0.274 56.576 56.287 0.025 0.000 1.065 163 K CB 1.376 33.898 32.500 0.037 0.000 0.885 163 K HN 0.523 nan 8.250 nan 0.000 0.545 164 S N 0.166 115.807 115.700 -0.098 0.000 2.652 164 S HA 0.269 4.738 4.470 -0.001 0.000 0.270 164 S C 1.108 175.401 174.600 -0.512 0.000 1.243 164 S CA -0.773 57.246 58.200 -0.302 0.000 0.999 164 S CB 2.340 65.403 63.200 -0.227 0.000 0.973 164 S HN 0.142 nan 8.310 nan 0.000 0.544 165 R N 0.614 120.505 120.500 -1.016 0.000 2.083 165 R HA -0.089 4.250 4.340 -0.001 0.000 0.237 165 R C 2.491 178.596 176.300 -0.326 0.000 1.137 165 R CA 1.605 57.224 56.100 -0.801 0.000 0.951 165 R CB -0.323 29.476 30.300 -0.835 0.000 0.851 165 R HN 0.737 nan 8.270 nan 0.000 0.434 166 R N -0.389 119.956 120.500 -0.258 0.000 2.091 166 R HA -0.119 4.221 4.340 -0.001 0.000 0.238 166 R C 2.206 178.443 176.300 -0.105 0.000 1.136 166 R CA 1.533 57.552 56.100 -0.136 0.000 0.959 166 R CB -0.323 29.914 30.300 -0.104 0.000 0.856 166 R HN 0.238 nan 8.270 nan 0.000 0.437 167 A N 0.888 123.638 122.820 -0.117 0.000 2.066 167 A HA -0.116 4.204 4.320 -0.001 0.000 0.218 167 A C 1.600 179.149 177.584 -0.059 0.000 1.157 167 A CA 1.023 53.015 52.037 -0.076 0.000 0.670 167 A CB -0.083 18.875 19.000 -0.069 0.000 0.804 167 A HN 0.310 nan 8.150 nan 0.000 0.453 168 E N -0.314 119.842 120.200 -0.073 0.000 2.400 168 E HA -0.007 4.343 4.350 -0.001 0.000 0.195 168 E C 0.174 176.759 176.600 -0.025 0.000 1.012 168 E CA 0.227 56.605 56.400 -0.035 0.000 0.875 168 E CB 0.114 29.807 29.700 -0.013 0.000 0.859 168 E HN 0.495 nan 8.360 nan 0.000 0.498 169 N N -0.141 118.535 118.700 -0.039 0.000 2.235 169 N HA 0.084 4.824 4.740 -0.001 0.000 0.231 169 N C 0.496 175.993 175.510 -0.022 0.000 1.177 169 N CA 0.498 53.535 53.050 -0.022 0.000 0.874 169 N CB 1.340 39.815 38.487 -0.019 0.000 1.097 169 N HN 0.125 nan 8.380 nan 0.000 0.518 170 G N 1.406 110.190 108.800 -0.027 0.000 2.361 170 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.294 170 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.294 170 G C 0.065 174.951 174.900 -0.022 0.000 1.004 170 G CA 0.616 45.702 45.100 -0.023 0.000 0.870 170 G HN 0.476 nan 8.290 nan 0.000 0.510 171 E N -0.468 119.715 120.200 -0.029 0.000 2.405 171 E HA 0.407 4.757 4.350 -0.001 0.000 0.253 171 E C 0.551 177.135 176.600 -0.026 0.000 1.257 171 E CA -0.645 55.740 56.400 -0.025 0.000 0.960 171 E CB 0.604 30.288 29.700 -0.027 0.000 1.077 171 E HN 0.399 nan 8.360 nan 0.000 0.512 172 E N 2.148 122.335 120.200 -0.021 0.000 2.529 172 E HA -0.015 4.334 4.350 -0.001 0.000 0.259 172 E C -2.045 174.537 176.600 -0.031 0.000 0.966 172 E CA -1.255 55.132 56.400 -0.022 0.000 0.937 172 E CB 0.320 30.011 29.700 -0.015 0.000 0.923 172 E HN 0.096 nan 8.360 nan 0.000 0.468 173 P HA -0.044 nan 4.420 nan 0.000 0.270 173 P C -0.155 177.118 177.300 -0.045 0.000 1.223 173 P CA 0.161 63.236 63.100 -0.043 0.000 0.785 173 P CB 0.456 32.132 31.700 -0.040 0.000 0.923 174 I N 1.088 121.627 120.570 -0.052 0.000 2.741 174 I HA -0.054 4.116 4.170 -0.001 0.000 0.288 174 I C 1.541 177.623 176.117 -0.060 0.000 1.192 174 I CA 0.406 61.678 61.300 -0.046 0.000 1.426 174 I CB -0.127 37.845 38.000 -0.048 0.000 1.367 174 I HN 0.253 nan 8.210 nan 0.000 0.563 175 K N 6.949 127.311 120.400 -0.064 0.000 2.412 175 K HA 0.112 4.432 4.320 -0.001 0.000 0.281 175 K C -0.435 176.016 176.600 -0.248 0.000 1.027 175 K CA -0.069 56.131 56.287 -0.146 0.000 0.989 175 K CB 0.441 32.866 32.500 -0.126 0.000 0.935 175 K HN 0.512 nan 8.250 nan 0.000 0.475 176 E N 3.672 123.696 120.200 -0.294 0.000 2.113 176 E HA 0.180 4.530 4.350 -0.001 0.000 0.273 176 E C -0.961 175.446 176.600 -0.322 0.000 0.924 176 E CA -0.602 55.664 56.400 -0.224 0.000 0.764 176 E CB 1.071 30.707 29.700 -0.106 0.000 1.104 176 E HN 0.457 nan 8.360 nan 0.000 0.406 177 H N 2.361 121.451 119.070 0.033 0.000 2.505 177 H HA 0.233 4.788 4.556 -0.001 0.000 0.338 177 H C -0.677 174.672 175.328 0.035 0.000 1.057 177 H CA -0.939 55.134 56.048 0.042 0.000 1.202 177 H CB 1.705 31.501 29.762 0.058 0.000 1.466 177 H HN 0.309 nan 8.280 nan 0.000 0.499 178 L N 4.199 125.503 121.223 0.135 0.000 2.292 178 L HA 0.269 4.609 4.340 -0.001 0.000 0.284 178 L C -0.975 175.942 176.870 0.079 0.000 1.065 178 L CA -0.550 54.336 54.840 0.076 0.000 0.806 178 L CB 0.632 42.706 42.059 0.024 0.000 1.175 178 L HN 0.449 nan 8.230 nan 0.000 0.431 179 L N 6.176 127.440 121.223 0.069 0.000 2.377 179 L HA 0.487 4.826 4.340 -0.001 0.000 0.270 179 L C -1.209 175.682 176.870 0.036 0.000 0.991 179 L CA -0.140 54.735 54.840 0.058 0.000 0.851 179 L CB 1.170 43.283 42.059 0.090 0.000 1.218 179 L HN 0.596 nan 8.230 nan 0.000 0.420 180 L N 4.836 126.059 121.223 0.001 0.000 2.361 180 L HA 0.473 4.812 4.340 -0.001 0.000 0.278 180 L C 0.338 177.226 176.870 0.030 0.000 1.113 180 L CA 0.077 54.927 54.840 0.018 0.000 0.849 180 L CB 1.058 43.099 42.059 -0.030 0.000 1.155 180 L HN 0.782 nan 8.230 nan 0.000 0.452 181 T N 0.116 114.709 114.554 0.065 0.000 2.924 181 T HA 0.495 4.844 4.350 -0.001 0.000 0.291 181 T C 0.297 175.047 174.700 0.083 0.000 1.045 181 T CA -0.932 61.200 62.100 0.054 0.000 1.015 181 T CB 1.726 70.632 68.868 0.063 0.000 1.103 181 T HN 0.641 nan 8.240 nan 0.000 0.496 182 R N -0.965 119.574 120.500 0.065 0.000 3.641 182 R HA -0.189 4.150 4.340 -0.001 0.000 0.286 182 R C -1.033 175.311 176.300 0.073 0.000 1.153 182 R CA 0.199 56.333 56.100 0.055 0.000 0.775 182 R CB -2.479 27.843 30.300 0.037 0.000 1.215 182 R HN 0.746 nan 8.270 nan 0.000 0.474 183 Y N 2.050 122.343 120.300 -0.012 0.000 2.650 183 Y HA 0.059 4.608 4.550 -0.001 0.000 0.342 183 Y C 0.613 176.517 175.900 0.006 0.000 1.110 183 Y CA -0.147 57.952 58.100 -0.003 0.000 1.438 183 Y CB 0.279 38.741 38.460 0.003 0.000 1.181 183 Y HN 0.055 nan 8.280 nan 0.000 0.526 184 N N 8.740 127.265 118.700 -0.292 0.000 2.699 184 N HA 0.240 4.979 4.740 -0.001 0.000 0.232 184 N C -2.283 173.072 175.510 -0.258 0.000 1.027 184 N CA -2.241 50.700 53.050 -0.181 0.000 0.920 184 N CB 1.361 39.772 38.487 -0.126 0.000 1.148 184 N HN 0.343 nan 8.380 nan 0.000 0.509 185 P HA -0.068 nan 4.420 nan 0.000 0.216 185 P C 1.311 178.572 177.300 -0.065 0.000 1.153 185 P CA 1.104 64.159 63.100 -0.075 0.000 0.858 185 P CB 0.178 31.936 31.700 0.096 0.000 0.789 186 G N 0.513 109.288 108.800 -0.041 0.000 2.553 186 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.218 186 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.218 186 G C 1.699 176.563 174.900 -0.059 0.000 1.195 186 G CA 0.780 45.859 45.100 -0.035 0.000 0.779 186 G HN 0.145 nan 8.290 nan 0.000 0.577 187 R N -0.002 120.448 120.500 -0.084 0.000 2.103 187 R HA -0.066 4.274 4.340 -0.001 0.000 0.242 187 R C 2.710 178.946 176.300 -0.106 0.000 1.142 187 R CA 1.122 57.167 56.100 -0.091 0.000 0.960 187 R CB -1.221 29.015 30.300 -0.107 0.000 0.858 187 R HN 0.371 nan 8.270 nan 0.000 0.439 188 V N 1.364 121.183 119.914 -0.160 0.000 2.343 188 V HA -0.227 3.892 4.120 -0.001 0.000 0.247 188 V C 2.520 178.574 176.094 -0.066 0.000 1.051 188 V CA 2.118 64.331 62.300 -0.144 0.000 1.036 188 V CB -0.575 31.119 31.823 -0.216 0.000 0.654 188 V HN 0.468 nan 8.190 nan 0.000 0.451 189 S N 0.358 116.030 115.700 -0.047 0.000 2.453 189 S HA -0.133 4.336 4.470 -0.001 0.000 0.231 189 S C 1.831 176.418 174.600 -0.021 0.000 1.005 189 S CA 0.792 58.980 58.200 -0.020 0.000 0.949 189 S CB -0.419 62.777 63.200 -0.006 0.000 0.774 189 S HN 0.621 nan 8.310 nan 0.000 0.510 190 R N 0.854 121.336 120.500 -0.029 0.000 2.320 190 R HA 0.267 4.607 4.340 -0.001 0.000 0.211 190 R C 1.394 177.679 176.300 -0.025 0.000 0.931 190 R CA 0.369 56.454 56.100 -0.024 0.000 1.071 190 R CB -0.344 29.942 30.300 -0.024 0.000 1.025 190 R HN 0.591 nan 8.270 nan 0.000 0.495 191 G N 1.302 110.084 108.800 -0.030 0.000 2.143 191 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.248 191 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.248 191 G C 0.247 175.129 174.900 -0.030 0.000 0.991 191 G CA 0.498 45.582 45.100 -0.026 0.000 0.689 191 G HN 0.324 nan 8.290 nan 0.000 0.522 192 D N -0.399 119.977 120.400 -0.040 0.000 2.327 192 D HA 0.213 4.853 4.640 -0.001 0.000 0.205 192 D C 1.517 177.787 176.300 -0.049 0.000 0.989 192 D CA 0.719 54.696 54.000 -0.039 0.000 0.873 192 D CB 0.185 40.961 40.800 -0.039 0.000 0.955 192 D HN 0.525 nan 8.370 nan 0.000 0.515 193 M N 0.479 120.036 119.600 -0.072 0.000 2.535 193 M HA 0.316 4.796 4.480 -0.001 0.000 0.314 193 M C -0.874 175.385 176.300 -0.068 0.000 1.153 193 M CA -1.034 54.214 55.300 -0.087 0.000 0.924 193 M CB 2.775 35.277 32.600 -0.163 0.000 1.710 193 M HN -0.317 nan 8.290 nan 0.000 0.451 194 L N 1.786 122.988 121.223 -0.034 0.000 2.410 194 L HA 0.158 4.498 4.340 -0.001 0.000 0.273 194 L C 0.713 177.606 176.870 0.038 0.000 1.152 194 L CA 0.309 55.150 54.840 0.002 0.000 0.855 194 L CB 0.657 42.727 42.059 0.019 0.000 1.129 194 L HN 0.789 nan 8.230 nan 0.000 0.463 195 S N 3.630 119.363 115.700 0.055 0.000 2.569 195 S HA -0.017 4.452 4.470 -0.001 0.000 0.274 195 S C 1.341 176.050 174.600 0.182 0.000 1.353 195 S CA -0.128 58.156 58.200 0.139 0.000 1.023 195 S CB 0.299 63.550 63.200 0.084 0.000 0.876 195 S HN 0.812 nan 8.310 nan 0.000 0.540 196 M N 0.699 120.442 119.600 0.238 0.000 2.103 196 M HA -0.248 4.231 4.480 -0.001 0.000 0.255 196 M C 1.785 178.059 176.300 -0.043 0.000 1.074 196 M CA 2.450 57.743 55.300 -0.012 0.000 1.090 196 M CB -0.564 31.890 32.600 -0.244 0.000 1.325 196 M HN 0.889 nan 8.290 nan 0.000 0.403 197 E N 0.872 121.059 120.200 -0.022 0.000 2.051 197 E HA -0.192 4.157 4.350 -0.001 0.000 0.192 197 E C 1.664 178.258 176.600 -0.010 0.000 0.991 197 E CA 1.847 58.231 56.400 -0.027 0.000 0.799 197 E CB -0.292 29.400 29.700 -0.013 0.000 0.748 197 E HN 0.585 nan 8.360 nan 0.000 0.449 198 D N -0.144 120.262 120.400 0.010 0.000 2.106 198 D HA -0.169 4.471 4.640 -0.001 0.000 0.191 198 D C 2.049 178.353 176.300 0.006 0.000 0.997 198 D CA 1.321 55.327 54.000 0.010 0.000 0.834 198 D CB -0.497 40.314 40.800 0.018 0.000 0.956 198 D HN 0.052 nan 8.370 nan 0.000 0.448 199 V N 1.249 121.171 119.914 0.013 0.000 2.287 199 V HA -0.223 3.896 4.120 -0.001 0.000 0.248 199 V C 2.747 178.834 176.094 -0.011 0.000 1.053 199 V CA 1.127 63.431 62.300 0.007 0.000 1.027 199 V CB -0.538 31.297 31.823 0.020 0.000 0.646 199 V HN 0.204 nan 8.190 nan 0.000 0.447 200 L N -0.234 120.972 121.223 -0.028 0.000 2.081 200 L HA -0.253 4.086 4.340 -0.001 0.000 0.212 200 L C 2.643 179.500 176.870 -0.023 0.000 1.080 200 L CA 1.829 56.647 54.840 -0.037 0.000 0.754 200 L CB -0.567 41.456 42.059 -0.061 0.000 0.893 200 L HN 0.454 nan 8.230 nan 0.000 0.433 201 E N -0.168 120.022 120.200 -0.016 0.000 2.110 201 E HA -0.218 4.132 4.350 -0.001 0.000 0.193 201 E C 2.178 178.773 176.600 -0.008 0.000 0.988 201 E CA 1.097 57.490 56.400 -0.011 0.000 0.804 201 E CB 0.050 29.745 29.700 -0.007 0.000 0.745 201 E HN 0.444 nan 8.360 nan 0.000 0.458 202 I N 0.610 121.176 120.570 -0.006 0.000 2.277 202 I HA -0.162 4.007 4.170 -0.001 0.000 0.243 202 I C 2.343 178.456 176.117 -0.005 0.000 1.094 202 I CA 1.088 62.386 61.300 -0.004 0.000 1.393 202 I CB -0.651 37.349 38.000 -0.001 0.000 1.078 202 I HN 0.152 nan 8.210 nan 0.000 0.417 203 L N -0.281 120.938 121.223 -0.007 0.000 2.145 203 L HA 0.048 4.388 4.340 -0.001 0.000 0.201 203 L C 0.707 177.571 176.870 -0.010 0.000 1.075 203 L CA 0.300 55.136 54.840 -0.007 0.000 0.773 203 L CB -0.068 41.989 42.059 -0.004 0.000 0.936 203 L HN 0.200 nan 8.230 nan 0.000 0.451 204 R N 0.800 121.292 120.500 -0.014 0.000 3.390 204 R HA -0.088 4.251 4.340 -0.001 0.000 0.280 204 R C -0.764 175.527 176.300 -0.016 0.000 1.126 204 R CA 0.617 56.708 56.100 -0.014 0.000 0.757 204 R CB -2.363 27.929 30.300 -0.012 0.000 1.296 204 R HN 0.575 nan 8.270 nan 0.000 0.431 205 I N -3.577 116.983 120.570 -0.016 0.000 3.174 205 I HA 0.533 4.702 4.170 -0.001 0.000 0.313 205 I C 0.220 176.333 176.117 -0.007 0.000 1.155 205 I CA -1.411 59.878 61.300 -0.018 0.000 0.977 205 I CB 2.230 40.216 38.000 -0.023 0.000 1.248 205 I HN -0.095 nan 8.210 nan 0.000 0.453 206 K N 2.237 122.639 120.400 0.003 0.000 2.322 206 K HA 0.315 4.635 4.320 -0.001 0.000 0.283 206 K C -0.824 175.818 176.600 0.070 0.000 1.042 206 K CA -0.555 55.755 56.287 0.039 0.000 0.958 206 K CB 1.031 33.569 32.500 0.064 0.000 0.984 206 K HN 0.593 nan 8.250 nan 0.000 0.473 207 L N 5.657 126.908 121.223 0.048 0.000 2.410 207 L HA 0.039 4.378 4.340 -0.001 0.000 0.273 207 L C 0.484 177.474 176.870 0.200 0.000 1.144 207 L CA 0.494 55.352 54.840 0.032 0.000 0.863 207 L CB 1.421 43.355 42.059 -0.209 0.000 1.140 207 L HN 0.658 nan 8.230 nan 0.000 0.463 208 V N 4.270 124.306 119.914 0.203 0.000 3.523 208 V HA 0.578 4.698 4.120 -0.001 0.000 0.255 208 V C 0.681 176.920 176.094 0.241 0.000 1.226 208 V CA 0.882 63.310 62.300 0.214 0.000 1.092 208 V CB 0.403 32.298 31.823 0.120 0.000 0.817 208 V HN 0.899 nan 8.190 nan 0.000 0.458 209 G N -1.028 107.913 108.800 0.236 0.000 2.632 209 G HA2 0.527 4.486 3.960 -0.001 0.000 0.292 209 G HA3 0.527 4.486 3.960 -0.001 0.000 0.292 209 G C -2.107 172.848 174.900 0.092 0.000 1.465 209 G CA -0.200 45.031 45.100 0.218 0.000 0.824 209 G HN 0.100 nan 8.290 nan 0.000 0.509 210 V N 1.939 121.903 119.914 0.084 0.000 2.482 210 V HA 0.446 4.566 4.120 -0.001 0.000 0.295 210 V C -0.678 175.387 176.094 -0.049 0.000 1.026 210 V CA -0.798 61.468 62.300 -0.056 0.000 0.856 210 V CB 1.581 33.285 31.823 -0.198 0.000 1.001 210 V HN 0.648 nan 8.190 nan 0.000 0.424 211 I N 7.166 127.673 120.570 -0.104 0.000 2.328 211 I HA 0.396 4.565 4.170 -0.001 0.000 0.287 211 I C -2.206 173.892 176.117 -0.032 0.000 1.012 211 I CA -2.654 58.536 61.300 -0.184 0.000 1.195 211 I CB 1.624 39.387 38.000 -0.396 0.000 1.350 211 I HN 0.355 nan 8.210 nan 0.000 0.464 212 P HA 0.044 nan 4.420 nan 0.000 0.269 212 P C -0.122 177.184 177.300 0.009 0.000 1.209 212 P CA -0.261 62.875 63.100 0.060 0.000 0.776 212 P CB 0.889 32.594 31.700 0.008 0.000 0.876 213 E N 1.777 122.000 120.200 0.039 0.000 2.465 213 E HA 0.079 4.429 4.350 -0.001 0.000 0.260 213 E C -0.765 175.828 176.600 -0.011 0.000 0.980 213 E CA 0.796 57.202 56.400 0.011 0.000 0.927 213 E CB -0.107 29.596 29.700 0.004 0.000 0.934 213 E HN 0.262 nan 8.360 nan 0.000 0.459 214 D N 3.188 123.578 120.400 -0.016 0.000 2.891 214 D HA 0.075 4.714 4.640 -0.001 0.000 0.224 214 D C -0.030 176.261 176.300 -0.015 0.000 1.321 214 D CA -0.345 53.636 54.000 -0.031 0.000 0.929 214 D CB 1.125 41.885 40.800 -0.066 0.000 1.551 214 D HN 0.567 nan 8.370 nan 0.000 0.574 215 Q N 0.985 120.777 119.800 -0.014 0.000 2.368 215 Q HA -0.079 4.260 4.340 -0.001 0.000 0.210 215 Q C 1.322 177.318 176.000 -0.006 0.000 0.982 215 Q CA 1.157 56.955 55.803 -0.007 0.000 0.884 215 Q CB 0.191 28.924 28.738 -0.007 0.000 0.933 215 Q HN 0.432 nan 8.270 nan 0.000 0.460 216 S N -0.024 115.668 115.700 -0.012 0.000 2.423 216 S HA -0.077 4.392 4.470 -0.001 0.000 0.231 216 S C 2.069 176.670 174.600 0.003 0.000 1.014 216 S CA 0.707 58.902 58.200 -0.009 0.000 0.965 216 S CB -0.150 63.039 63.200 -0.018 0.000 0.785 216 S HN 0.124 nan 8.310 nan 0.000 0.495 217 V N 2.041 121.962 119.914 0.012 0.000 2.261 217 V HA -0.132 3.987 4.120 -0.001 0.000 0.246 217 V C 2.307 178.411 176.094 0.018 0.000 1.047 217 V CA 1.546 63.863 62.300 0.028 0.000 1.015 217 V CB -0.712 31.140 31.823 0.048 0.000 0.642 217 V HN 0.386 nan 8.190 nan 0.000 0.446 218 L N 0.212 121.442 121.223 0.013 0.000 2.079 218 L HA -0.153 4.187 4.340 -0.001 0.000 0.210 218 L C 2.557 179.429 176.870 0.004 0.000 1.081 218 L CA 1.863 56.708 54.840 0.009 0.000 0.752 218 L CB -0.801 41.262 42.059 0.007 0.000 0.896 218 L HN 0.217 nan 8.230 nan 0.000 0.433 219 R N -0.701 119.800 120.500 0.002 0.000 2.073 219 R HA -0.124 4.216 4.340 -0.001 0.000 0.234 219 R C 2.242 178.540 176.300 -0.003 0.000 1.134 219 R CA 1.333 57.433 56.100 -0.001 0.000 0.952 219 R CB -0.758 29.540 30.300 -0.003 0.000 0.850 219 R HN 0.508 nan 8.270 nan 0.000 0.433 220 A N 0.786 123.605 122.820 -0.002 0.000 1.873 220 A HA -0.273 4.047 4.320 -0.001 0.000 0.218 220 A C 2.256 179.835 177.584 -0.008 0.000 1.193 220 A CA 2.226 54.259 52.037 -0.006 0.000 0.629 220 A CB -0.890 18.108 19.000 -0.003 0.000 0.826 220 A HN 0.372 nan 8.150 nan 0.000 0.447 221 S N -0.013 115.685 115.700 -0.004 0.000 2.353 221 S HA -0.230 4.240 4.470 -0.001 0.000 0.222 221 S C 1.978 176.575 174.600 -0.005 0.000 1.035 221 S CA 1.768 59.966 58.200 -0.004 0.000 1.025 221 S CB -0.658 62.543 63.200 0.002 0.000 0.902 221 S HN 0.645 nan 8.310 nan 0.000 0.440 222 N N 1.128 119.826 118.700 -0.003 0.000 2.137 222 N HA -0.078 4.661 4.740 -0.001 0.000 0.190 222 N C 1.804 177.311 175.510 -0.006 0.000 1.017 222 N CA 1.079 54.127 53.050 -0.004 0.000 0.859 222 N CB -0.541 37.945 38.487 -0.002 0.000 1.002 222 N HN 0.488 nan 8.380 nan 0.000 0.428 223 Q N -0.216 119.579 119.800 -0.008 0.000 2.297 223 Q HA 0.047 4.386 4.340 -0.001 0.000 0.204 223 Q C 0.724 176.717 176.000 -0.013 0.000 0.962 223 Q CA 0.654 56.451 55.803 -0.010 0.000 0.879 223 Q CB -0.225 28.507 28.738 -0.010 0.000 0.947 223 Q HN 0.491 nan 8.270 nan 0.000 0.462 224 G N 1.760 110.552 108.800 -0.014 0.000 2.249 224 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.273 224 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.273 224 G C -0.326 174.560 174.900 -0.023 0.000 1.036 224 G CA 0.482 45.571 45.100 -0.018 0.000 0.824 224 G HN 0.338 nan 8.290 nan 0.000 0.504 225 E N 0.501 120.687 120.200 -0.023 0.000 2.141 225 E HA 0.338 4.688 4.350 -0.001 0.000 0.259 225 E C -2.453 174.126 176.600 -0.034 0.000 0.883 225 E CA -2.196 54.187 56.400 -0.028 0.000 0.744 225 E CB 1.745 31.432 29.700 -0.022 0.000 1.150 225 E HN 0.106 nan 8.360 nan 0.000 0.420 226 P HA -0.134 nan 4.420 nan 0.000 0.263 226 P C 0.939 178.205 177.300 -0.057 0.000 1.175 226 P CA 0.217 63.274 63.100 -0.072 0.000 0.761 226 P CB 0.772 32.413 31.700 -0.098 0.000 0.794 227 V N 5.000 124.886 119.914 -0.047 0.000 2.453 227 V HA -0.244 3.876 4.120 -0.001 0.000 0.252 227 V C 1.849 177.952 176.094 0.016 0.000 1.068 227 V CA 1.699 64.001 62.300 0.003 0.000 1.070 227 V CB -0.976 30.884 31.823 0.062 0.000 0.664 227 V HN 0.588 nan 8.190 nan 0.000 0.461 228 I N -0.714 119.853 120.570 -0.004 0.000 2.423 228 I HA -0.250 3.919 4.170 -0.001 0.000 0.254 228 I C 1.975 178.093 176.117 0.002 0.000 1.151 228 I CA 1.632 62.944 61.300 0.020 0.000 1.421 228 I CB 0.038 38.032 38.000 -0.010 0.000 1.079 228 I HN 0.323 nan 8.210 nan 0.000 0.431 229 L N -0.053 121.161 121.223 -0.016 0.000 2.376 229 L HA -0.092 4.247 4.340 -0.001 0.000 0.219 229 L C 0.717 177.583 176.870 -0.007 0.000 1.133 229 L CA 0.308 55.139 54.840 -0.014 0.000 0.816 229 L CB -0.676 41.369 42.059 -0.023 0.000 0.933 229 L HN 0.219 nan 8.230 nan 0.000 0.449 230 D N 1.379 121.776 120.400 -0.004 0.000 2.359 230 D HA 0.041 4.681 4.640 -0.001 0.000 0.250 230 D C 1.304 177.605 176.300 0.001 0.000 1.264 230 D CA -0.110 53.888 54.000 -0.003 0.000 0.911 230 D CB 0.725 41.522 40.800 -0.005 0.000 1.056 230 D HN 0.282 nan 8.370 nan 0.000 0.499 231 I N 0.633 121.204 120.570 0.003 0.000 3.001 231 I HA -0.030 4.139 4.170 -0.001 0.000 0.268 231 I C 0.413 176.536 176.117 0.011 0.000 1.267 231 I CA 0.452 61.757 61.300 0.009 0.000 1.472 231 I CB -0.233 37.773 38.000 0.010 0.000 1.089 231 I HN 0.089 nan 8.210 nan 0.000 0.468 232 N N 1.523 120.224 118.700 0.002 0.000 2.280 232 N HA 0.304 5.044 4.740 -0.001 0.000 0.192 232 N C 0.385 175.884 175.510 -0.018 0.000 1.109 232 N CA 0.034 53.085 53.050 0.002 0.000 0.855 232 N CB 0.530 39.019 38.487 0.003 0.000 0.974 232 N HN 0.390 nan 8.380 nan 0.000 0.482 233 A N 0.619 123.417 122.820 -0.035 0.000 2.276 233 A HA 0.190 4.509 4.320 -0.001 0.000 0.300 233 A C 0.365 177.843 177.584 -0.177 0.000 1.235 233 A CA -0.597 51.392 52.037 -0.079 0.000 0.867 233 A CB 0.487 19.457 19.000 -0.050 0.000 1.137 233 A HN 0.028 nan 8.150 nan 0.000 0.527 234 D N 2.868 123.075 120.400 -0.322 0.000 2.133 234 D HA -0.230 4.410 4.640 -0.001 0.000 0.192 234 D C 2.209 178.088 176.300 -0.702 0.000 1.001 234 D CA 2.127 55.620 54.000 -0.844 0.000 0.844 234 D CB -0.270 39.913 40.800 -1.029 0.000 0.944 234 D HN 0.685 nan 8.370 nan 0.000 0.447 235 A N 0.834 123.436 122.820 -0.363 0.000 1.883 235 A HA -0.097 4.223 4.320 -0.001 0.000 0.217 235 A C 2.443 179.984 177.584 -0.070 0.000 1.186 235 A CA 2.446 54.354 52.037 -0.215 0.000 0.624 235 A CB -1.211 17.750 19.000 -0.064 0.000 0.822 235 A HN 0.326 nan 8.150 nan 0.000 0.444 236 G N -0.467 108.336 108.800 0.005 0.000 2.446 236 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.217 236 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.217 236 G C 1.684 176.629 174.900 0.076 0.000 1.168 236 G CA 1.163 46.322 45.100 0.098 0.000 0.771 236 G HN 0.590 nan 8.290 nan 0.000 0.551 237 K N 0.549 120.949 120.400 -0.000 0.000 2.097 237 K HA 0.065 4.385 4.320 -0.001 0.000 0.206 237 K C 2.923 179.601 176.600 0.131 0.000 1.049 237 K CA 0.912 57.252 56.287 0.088 0.000 0.933 237 K CB -0.201 32.409 32.500 0.184 0.000 0.717 237 K HN 0.273 nan 8.250 nan 0.000 0.442 238 A N 0.533 123.380 122.820 0.046 0.000 1.933 238 A HA -0.172 4.148 4.320 -0.001 0.000 0.218 238 A C 1.798 179.362 177.584 -0.032 0.000 1.175 238 A CA 1.274 53.342 52.037 0.052 0.000 0.628 238 A CB -0.611 18.331 19.000 -0.098 0.000 0.814 238 A HN 0.247 nan 8.150 nan 0.000 0.444 239 Y N -0.200 120.114 120.300 0.023 0.000 2.220 239 Y HA -0.012 4.537 4.550 -0.001 0.000 0.291 239 Y C 2.906 178.801 175.900 -0.009 0.000 1.129 239 Y CA 0.528 58.630 58.100 0.003 0.000 1.161 239 Y CB -0.705 37.746 38.460 -0.014 0.000 0.997 239 Y HN 0.321 nan 8.280 nan 0.000 0.522 240 A N 0.125 123.037 122.820 0.152 0.000 1.908 240 A HA -0.209 4.111 4.320 -0.001 0.000 0.218 240 A C 1.933 179.539 177.584 0.037 0.000 1.181 240 A CA 2.100 54.180 52.037 0.071 0.000 0.627 240 A CB -0.734 18.299 19.000 0.055 0.000 0.818 240 A HN 0.363 nan 8.150 nan 0.000 0.445 241 D N -0.472 119.950 120.400 0.038 0.000 2.097 241 D HA -0.101 4.538 4.640 -0.001 0.000 0.195 241 D C 2.048 178.332 176.300 -0.027 0.000 0.989 241 D CA 1.889 55.878 54.000 -0.017 0.000 0.827 241 D CB -0.859 39.920 40.800 -0.035 0.000 0.966 241 D HN 0.404 nan 8.370 nan 0.000 0.456 242 T N 0.648 115.213 114.554 0.019 0.000 2.720 242 T HA -0.120 4.229 4.350 -0.001 0.000 0.268 242 T C 2.225 176.921 174.700 -0.006 0.000 1.037 242 T CA 0.857 62.975 62.100 0.030 0.000 1.144 242 T CB -0.426 68.499 68.868 0.095 0.000 0.864 242 T HN -0.019 nan 8.240 nan 0.000 0.444 243 V N 1.569 121.481 119.914 -0.003 0.000 2.407 243 V HA -0.140 3.979 4.120 -0.001 0.000 0.248 243 V C 2.670 178.724 176.094 -0.067 0.000 1.055 243 V CA 1.496 63.760 62.300 -0.061 0.000 1.049 243 V CB -0.490 31.294 31.823 -0.065 0.000 0.662 243 V HN 0.453 nan 8.190 nan 0.000 0.455 244 E N 0.263 120.435 120.200 -0.046 0.000 2.031 244 E HA -0.204 4.145 4.350 -0.001 0.000 0.193 244 E C 2.402 178.976 176.600 -0.043 0.000 0.994 244 E CA 1.238 57.611 56.400 -0.045 0.000 0.800 244 E CB -0.318 29.351 29.700 -0.051 0.000 0.752 244 E HN 0.588 nan 8.360 nan 0.000 0.447 245 R N 0.489 120.958 120.500 -0.051 0.000 2.091 245 R HA -0.068 4.272 4.340 -0.001 0.000 0.238 245 R C 2.677 178.964 176.300 -0.021 0.000 1.136 245 R CA 0.883 56.962 56.100 -0.034 0.000 0.959 245 R CB -0.527 29.759 30.300 -0.025 0.000 0.856 245 R HN 0.160 nan 8.270 nan 0.000 0.437 246 L N 0.730 121.916 121.223 -0.061 0.000 2.187 246 L HA -0.155 4.184 4.340 -0.001 0.000 0.213 246 L C 1.792 178.668 176.870 0.010 0.000 1.100 246 L CA 1.015 55.804 54.840 -0.085 0.000 0.765 246 L CB -0.116 41.856 42.059 -0.144 0.000 0.904 246 L HN 0.222 nan 8.230 nan 0.000 0.437 247 L N -1.142 120.084 121.223 0.005 0.000 2.653 247 L HA 0.218 4.557 4.340 -0.001 0.000 0.231 247 L C 1.418 178.318 176.870 0.049 0.000 1.153 247 L CA 0.498 55.368 54.840 0.051 0.000 0.933 247 L CB 0.049 42.120 42.059 0.020 0.000 1.175 247 L HN 0.406 nan 8.230 nan 0.000 0.473 248 G N -0.986 107.838 108.800 0.040 0.000 2.258 248 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.233 248 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.233 248 G C 0.296 175.206 174.900 0.017 0.000 1.006 248 G CA -0.443 44.680 45.100 0.039 0.000 0.620 248 G HN 0.274 nan 8.290 nan 0.000 0.511 249 E N 1.616 121.816 120.200 0.001 0.000 2.398 249 E HA 0.398 4.747 4.350 -0.001 0.000 0.263 249 E C 0.422 177.000 176.600 -0.037 0.000 1.046 249 E CA 0.203 56.593 56.400 -0.018 0.000 0.908 249 E CB 0.660 30.345 29.700 -0.026 0.000 0.963 249 E HN 0.664 nan 8.360 nan 0.000 0.431 250 E N 1.880 122.051 120.200 -0.048 0.000 2.204 250 E HA 0.427 4.777 4.350 -0.001 0.000 0.276 250 E C -0.158 176.366 176.600 -0.126 0.000 0.974 250 E CA -0.687 55.665 56.400 -0.079 0.000 0.815 250 E CB 1.427 31.096 29.700 -0.051 0.000 1.119 250 E HN 0.072 nan 8.360 nan 0.000 0.393 251 R N 2.147 122.514 120.500 -0.222 0.000 2.626 251 R HA 0.393 4.733 4.340 -0.001 0.000 0.274 251 R C -2.644 173.395 176.300 -0.434 0.000 1.031 251 R CA -1.914 54.025 56.100 -0.268 0.000 0.898 251 R CB 1.523 31.670 30.300 -0.255 0.000 1.222 251 R HN 0.486 nan 8.270 nan 0.000 0.455 252 P HA 0.288 nan 4.420 nan 0.000 0.277 252 P C -0.697 176.359 177.300 -0.407 0.000 1.240 252 P CA -0.301 62.621 63.100 -0.297 0.000 0.798 252 P CB 0.435 32.048 31.700 -0.145 0.000 0.979 253 F N 1.570 121.458 119.950 -0.104 0.000 2.375 253 F HA 0.299 4.825 4.527 -0.001 0.000 0.362 253 F C 1.642 177.330 175.800 -0.186 0.000 1.129 253 F CA -0.332 57.594 58.000 -0.124 0.000 1.154 253 F CB 0.524 39.453 39.000 -0.119 0.000 1.205 253 F HN 0.073 nan 8.300 nan 0.000 0.513 254 R N 1.695 122.083 120.500 -0.187 0.000 2.517 254 R HA 0.537 4.877 4.340 -0.001 0.000 0.250 254 R C -0.112 175.979 176.300 -0.349 0.000 1.213 254 R CA -0.917 54.874 56.100 -0.515 0.000 1.146 254 R CB 0.136 29.715 30.300 -1.202 0.000 1.279 254 R HN 0.534 nan 8.270 nan 0.000 0.597 255 F N -1.315 118.656 119.950 0.034 0.000 3.079 255 F HA -0.237 4.290 4.527 -0.001 0.000 0.285 255 F C 1.150 177.001 175.800 0.086 0.000 0.819 255 F CA 0.763 58.793 58.000 0.049 0.000 1.067 255 F CB -2.055 36.966 39.000 0.036 0.000 1.263 255 F HN 0.620 nan 8.300 nan 0.000 0.458 256 I N -2.590 118.066 120.570 0.144 0.000 3.603 256 I HA 0.259 4.429 4.170 -0.001 0.000 0.297 256 I C 0.852 177.096 176.117 0.212 0.000 1.269 256 I CA 0.516 61.912 61.300 0.160 0.000 1.361 256 I CB 0.147 38.117 38.000 -0.050 0.000 1.063 256 I HN 0.125 nan 8.210 nan 0.000 0.448 257 E N 2.090 122.366 120.200 0.127 0.000 2.232 257 E HA 0.315 4.664 4.350 -0.001 0.000 0.264 257 E C -0.526 176.130 176.600 0.093 0.000 0.973 257 E CA -0.769 55.690 56.400 0.098 0.000 0.849 257 E CB 1.495 31.226 29.700 0.051 0.000 1.198 257 E HN 0.398 nan 8.360 nan 0.000 0.407 258 E N 0.000 120.241 120.200 0.068 0.000 2.725 258 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 258 E CA 0.000 56.434 56.400 0.057 0.000 0.976 258 E CB 0.000 29.724 29.700 0.040 0.000 0.812 258 E HN 0.000 nan 8.360 nan 0.000 0.440