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 2hyv_1_A DATA FIRST_RESID 31 DATA SEQUENCE NFDAERDALN IETAIKTKGV DEVTIVNILT NRSNAQRQDI AFAYQRRTKK DATA SEQUENCE ELASALKSAL SGHLETVILG LLKTPAQYDA SELKASMKGL GTDEDSLIEI DATA SEQUENCE ICSRTNQELQ EINRVYKEMY KTDLEKDIIS DTSGDFRKLM VALAKGRRAE DATA SEQUENCE DGSVIDYELI DQDARDLYDA GVKRKGTDVP KWISIMTERS VPHLQKVFDR DATA SEQUENCE YKSYSPYDML ESIRKEVKGD LENAFLNLVQ CIQNKPLYFA DRLYDSMKGK DATA SEQUENCE GTRDKVLIRI MVSRSEVDML KIRSEFKRKY GKSLYYYIQQ DTKGDYQKAL DATA SEQUENCE LYLCGGDD 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 31 N HA 0.000 nan 4.740 nan 0.000 0.220 31 N C 0.000 175.569 175.510 0.098 0.000 1.280 31 N CA 0.000 53.091 53.050 0.069 0.000 0.885 31 N CB 0.000 38.529 38.487 0.070 0.000 1.341 32 F N 3.558 123.505 119.950 -0.005 0.000 2.578 32 F HA 0.270 4.797 4.527 -0.001 0.000 0.376 32 F C -0.395 175.404 175.800 -0.001 0.000 1.085 32 F CA 0.271 58.269 58.000 -0.005 0.000 1.260 32 F CB 0.599 39.595 39.000 -0.006 0.000 1.095 32 F HN -0.014 nan 8.300 nan 0.000 0.573 33 D N 5.258 125.167 120.400 -0.817 0.000 2.386 33 D HA 0.309 4.948 4.640 -0.001 0.000 0.247 33 D C 0.393 176.196 176.300 -0.829 0.000 1.336 33 D CA -0.016 53.569 54.000 -0.692 0.000 0.976 33 D CB 1.741 42.367 40.800 -0.290 0.000 1.257 33 D HN 0.716 nan 8.370 nan 0.000 0.570 34 A N 3.815 126.049 122.820 -0.976 0.000 1.940 34 A HA -0.170 4.149 4.320 -0.001 0.000 0.219 34 A C 1.776 179.256 177.584 -0.173 0.000 1.176 34 A CA 1.164 52.927 52.037 -0.457 0.000 0.631 34 A CB -0.077 18.836 19.000 -0.146 0.000 0.814 34 A HN 0.556 nan 8.150 nan 0.000 0.446 35 E N -0.439 119.663 120.200 -0.164 0.000 2.110 35 E HA -0.191 4.159 4.350 -0.001 0.000 0.193 35 E C 2.164 178.722 176.600 -0.070 0.000 0.988 35 E CA 1.174 57.525 56.400 -0.083 0.000 0.804 35 E CB -0.328 29.325 29.700 -0.077 0.000 0.745 35 E HN 0.713 nan 8.360 nan 0.000 0.458 36 R N 0.806 121.243 120.500 -0.104 0.000 2.066 36 R HA -0.126 4.214 4.340 -0.001 0.000 0.232 36 R C 1.705 177.985 176.300 -0.033 0.000 1.131 36 R CA 1.530 57.589 56.100 -0.067 0.000 0.955 36 R CB 0.062 30.313 30.300 -0.081 0.000 0.851 36 R HN 0.003 nan 8.270 nan 0.000 0.432 37 D N 0.356 120.731 120.400 -0.042 0.000 2.117 37 D HA -0.134 4.505 4.640 -0.001 0.000 0.197 37 D C 1.721 178.061 176.300 0.068 0.000 0.987 37 D CA 1.520 55.535 54.000 0.024 0.000 0.829 37 D CB -0.230 40.611 40.800 0.068 0.000 0.961 37 D HN 0.388 nan 8.370 nan 0.000 0.460 38 A N 0.817 123.686 122.820 0.082 0.000 1.902 38 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 38 A C 2.166 179.839 177.584 0.148 0.000 1.181 38 A CA 1.029 53.173 52.037 0.179 0.000 0.623 38 A CB -0.673 18.424 19.000 0.160 0.000 0.818 38 A HN 0.249 nan 8.150 nan 0.000 0.443 39 L N 0.468 121.720 121.223 0.049 0.000 2.017 39 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 39 L C 1.762 178.660 176.870 0.047 0.000 1.073 39 L CA 2.312 57.164 54.840 0.020 0.000 0.745 39 L CB -0.834 41.219 42.059 -0.010 0.000 0.894 39 L HN 0.326 nan 8.230 nan 0.000 0.432 40 N N -0.069 118.659 118.700 0.045 0.000 2.223 40 N HA -0.139 4.600 4.740 -0.001 0.000 0.185 40 N C 1.945 177.494 175.510 0.065 0.000 1.016 40 N CA 1.851 54.927 53.050 0.044 0.000 0.863 40 N CB -0.276 38.229 38.487 0.030 0.000 0.983 40 N HN 0.459 nan 8.380 nan 0.000 0.429 41 I N 1.038 121.666 120.570 0.098 0.000 2.286 41 I HA -0.182 3.987 4.170 -0.001 0.000 0.245 41 I C 2.433 178.647 176.117 0.161 0.000 1.104 41 I CA 0.838 62.199 61.300 0.102 0.000 1.397 41 I CB -0.170 37.880 38.000 0.083 0.000 1.072 41 I HN 0.192 nan 8.210 nan 0.000 0.417 42 E N 0.805 121.165 120.200 0.266 0.000 2.077 42 E HA -0.221 4.129 4.350 -0.001 0.000 0.193 42 E C 2.010 178.682 176.600 0.120 0.000 0.989 42 E CA 1.894 58.456 56.400 0.269 0.000 0.800 42 E CB 0.066 29.834 29.700 0.114 0.000 0.746 42 E HN 0.366 nan 8.360 nan 0.000 0.452 43 T N 0.514 115.114 114.554 0.076 0.000 2.788 43 T HA -0.115 4.234 4.350 -0.001 0.000 0.268 43 T C 1.814 176.540 174.700 0.044 0.000 1.044 43 T CA 1.259 63.386 62.100 0.045 0.000 1.139 43 T CB -0.249 68.638 68.868 0.031 0.000 0.867 43 T HN 0.350 nan 8.240 nan 0.000 0.454 44 A N 0.981 123.830 122.820 0.049 0.000 1.898 44 A HA 0.046 4.365 4.320 -0.001 0.000 0.216 44 A C 2.267 179.872 177.584 0.036 0.000 1.181 44 A CA 1.001 53.060 52.037 0.038 0.000 0.620 44 A CB -0.680 18.340 19.000 0.034 0.000 0.819 44 A HN 0.512 nan 8.150 nan 0.000 0.442 45 I N -0.626 119.974 120.570 0.050 0.000 2.286 45 I HA -0.229 3.941 4.170 -0.001 0.000 0.248 45 I C 2.017 178.159 176.117 0.041 0.000 1.115 45 I CA 1.429 62.755 61.300 0.044 0.000 1.392 45 I CB -0.145 37.895 38.000 0.067 0.000 1.065 45 I HN 0.260 nan 8.210 nan 0.000 0.418 46 K N -0.135 120.294 120.400 0.047 0.000 2.444 46 K HA 0.086 4.405 4.320 -0.001 0.000 0.193 46 K C 0.460 177.074 176.600 0.023 0.000 1.024 46 K CA 0.153 56.461 56.287 0.034 0.000 1.077 46 K CB 0.039 32.559 32.500 0.034 0.000 0.833 46 K HN 0.200 nan 8.250 nan 0.000 0.517 47 T N 2.279 116.847 114.554 0.023 0.000 2.930 47 T HA -0.011 4.339 4.350 -0.001 0.000 0.306 47 T C 0.074 174.782 174.700 0.014 0.000 1.045 47 T CA -0.042 62.069 62.100 0.018 0.000 1.134 47 T CB 0.851 69.730 68.868 0.018 0.000 0.961 47 T HN 0.095 nan 8.240 nan 0.000 0.545 48 K N 1.684 122.091 120.400 0.011 0.000 2.453 48 K HA 0.178 4.498 4.320 -0.001 0.000 0.280 48 K C 1.352 177.957 176.600 0.008 0.000 1.045 48 K CA 0.952 57.244 56.287 0.008 0.000 1.059 48 K CB -0.433 32.071 32.500 0.007 0.000 0.901 48 K HN 0.891 nan 8.250 nan 0.000 0.475 49 G N 1.923 110.728 108.800 0.007 0.000 2.199 49 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.254 49 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.254 49 G C -0.120 174.784 174.900 0.007 0.000 0.982 49 G CA -0.295 44.808 45.100 0.006 0.000 0.632 49 G HN 1.027 nan 8.290 nan 0.000 0.529 50 V N -0.022 119.898 119.914 0.010 0.000 3.436 50 V HA -0.155 3.965 4.120 -0.001 0.000 0.491 50 V C 0.184 176.286 176.094 0.014 0.000 0.682 50 V CA 0.718 63.025 62.300 0.012 0.000 2.037 50 V CB -0.309 31.519 31.823 0.007 0.000 2.477 50 V HN 0.950 nan 8.190 nan 0.000 0.505 51 D N 3.829 124.239 120.400 0.018 0.000 2.522 51 D HA 0.407 5.047 4.640 -0.001 0.000 0.218 51 D C 1.023 177.337 176.300 0.023 0.000 1.149 51 D CA -0.258 53.755 54.000 0.021 0.000 0.981 51 D CB 1.030 41.843 40.800 0.023 0.000 1.041 51 D HN 0.643 nan 8.370 nan 0.000 0.518 52 E N 0.935 121.148 120.200 0.023 0.000 2.110 52 E HA -0.124 4.225 4.350 -0.001 0.000 0.193 52 E C 2.114 178.737 176.600 0.038 0.000 0.988 52 E CA 0.659 57.075 56.400 0.026 0.000 0.804 52 E CB 0.074 29.791 29.700 0.028 0.000 0.745 52 E HN 0.303 nan 8.360 nan 0.000 0.458 53 V N 0.798 120.738 119.914 0.043 0.000 2.287 53 V HA -0.318 3.801 4.120 -0.001 0.000 0.248 53 V C 2.179 178.307 176.094 0.057 0.000 1.053 53 V CA 2.310 64.645 62.300 0.058 0.000 1.027 53 V CB -0.867 30.988 31.823 0.053 0.000 0.646 53 V HN 0.354 nan 8.190 nan 0.000 0.447 54 T N 0.120 114.699 114.554 0.041 0.000 2.746 54 T HA -0.116 4.233 4.350 -0.001 0.000 0.267 54 T C 1.807 176.520 174.700 0.022 0.000 1.039 54 T CA 1.728 63.847 62.100 0.032 0.000 1.142 54 T CB -0.299 68.586 68.868 0.028 0.000 0.866 54 T HN 0.350 nan 8.240 nan 0.000 0.444 55 I N 0.677 121.259 120.570 0.021 0.000 2.208 55 I HA -0.167 4.003 4.170 -0.001 0.000 0.245 55 I C 2.440 178.560 176.117 0.005 0.000 1.097 55 I CA 1.001 62.305 61.300 0.008 0.000 1.363 55 I CB -0.433 37.569 38.000 0.002 0.000 1.051 55 I HN 0.102 nan 8.210 nan 0.000 0.413 56 V N 0.970 120.900 119.914 0.028 0.000 2.307 56 V HA -0.278 3.841 4.120 -0.001 0.000 0.245 56 V C 1.991 178.079 176.094 -0.011 0.000 1.045 56 V CA 2.229 64.556 62.300 0.045 0.000 1.024 56 V CB -0.950 30.942 31.823 0.114 0.000 0.651 56 V HN 0.466 nan 8.190 nan 0.000 0.449 57 N N -0.078 118.623 118.700 0.002 0.000 2.137 57 N HA -0.184 4.556 4.740 -0.001 0.000 0.190 57 N C 1.767 177.159 175.510 -0.197 0.000 1.017 57 N CA 1.591 54.572 53.050 -0.115 0.000 0.859 57 N CB -0.162 38.326 38.487 0.001 0.000 1.002 57 N HN 0.441 nan 8.380 nan 0.000 0.428 58 I N 0.791 121.307 120.570 -0.090 0.000 2.188 58 I HA -0.188 3.982 4.170 -0.001 0.000 0.237 58 I C 2.071 178.142 176.117 -0.076 0.000 1.073 58 I CA 0.775 62.036 61.300 -0.064 0.000 1.359 58 I CB -0.271 37.725 38.000 -0.006 0.000 1.083 58 I HN 0.077 nan 8.210 nan 0.000 0.412 59 L N 0.554 121.744 121.223 -0.056 0.000 2.079 59 L HA -0.188 4.152 4.340 -0.001 0.000 0.210 59 L C 2.498 179.319 176.870 -0.082 0.000 1.081 59 L CA 1.894 56.703 54.840 -0.052 0.000 0.752 59 L CB -1.008 41.029 42.059 -0.038 0.000 0.896 59 L HN 0.466 nan 8.230 nan 0.000 0.433 60 T N -4.600 109.885 114.554 -0.115 0.000 3.148 60 T HA 0.029 4.379 4.350 -0.001 0.000 0.253 60 T C 1.042 175.626 174.700 -0.193 0.000 1.134 60 T CA 0.190 62.221 62.100 -0.114 0.000 1.051 60 T CB -0.208 68.644 68.868 -0.027 0.000 0.959 60 T HN 0.233 nan 8.240 nan 0.000 0.525 61 N N 1.376 119.939 118.700 -0.228 0.000 2.365 61 N HA 0.222 4.961 4.740 -0.001 0.000 0.257 61 N C -0.659 174.777 175.510 -0.124 0.000 1.287 61 N CA -0.262 52.662 53.050 -0.210 0.000 0.882 61 N CB 0.799 39.100 38.487 -0.309 0.000 1.250 61 N HN 0.252 nan 8.380 nan 0.000 0.507 62 R N 0.478 120.911 120.500 -0.112 0.000 2.725 62 R HA 0.342 4.682 4.340 -0.001 0.000 0.277 62 R C 0.212 176.428 176.300 -0.139 0.000 0.987 62 R CA -0.510 55.514 56.100 -0.128 0.000 0.901 62 R CB 1.538 31.785 30.300 -0.089 0.000 1.207 62 R HN 0.095 nan 8.270 nan 0.000 0.463 63 S N 0.446 116.034 115.700 -0.187 0.000 2.600 63 S HA 0.040 4.509 4.470 -0.001 0.000 0.265 63 S C 1.091 175.612 174.600 -0.131 0.000 1.325 63 S CA -0.462 57.648 58.200 -0.149 0.000 1.002 63 S CB 0.997 64.099 63.200 -0.164 0.000 0.921 63 S HN 0.663 nan 8.310 nan 0.000 0.554 64 N N 1.269 119.912 118.700 -0.094 0.000 2.104 64 N HA -0.183 4.556 4.740 -0.001 0.000 0.190 64 N C 1.870 177.344 175.510 -0.060 0.000 1.024 64 N CA 1.705 54.714 53.050 -0.068 0.000 0.853 64 N CB -0.884 37.574 38.487 -0.050 0.000 1.008 64 N HN 0.811 nan 8.380 nan 0.000 0.424 65 A N 0.882 123.654 122.820 -0.080 0.000 1.933 65 A HA -0.164 4.156 4.320 -0.001 0.000 0.218 65 A C 2.187 179.712 177.584 -0.099 0.000 1.175 65 A CA 1.358 53.350 52.037 -0.074 0.000 0.628 65 A CB -0.584 18.364 19.000 -0.088 0.000 0.814 65 A HN 0.515 nan 8.150 nan 0.000 0.444 66 Q N -0.810 118.853 119.800 -0.228 0.000 2.167 66 Q HA -0.102 4.237 4.340 -0.001 0.000 0.202 66 Q C 2.279 178.262 176.000 -0.029 0.000 0.970 66 Q CA 1.172 56.749 55.803 -0.376 0.000 0.855 66 Q CB -0.141 28.047 28.738 -0.916 0.000 0.911 66 Q HN 0.615 nan 8.270 nan 0.000 0.438 67 R N 0.236 120.719 120.500 -0.028 0.000 2.115 67 R HA -0.104 4.236 4.340 -0.001 0.000 0.230 67 R C 2.226 178.587 176.300 0.101 0.000 1.111 67 R CA 0.846 56.971 56.100 0.040 0.000 0.976 67 R CB -0.028 30.267 30.300 -0.007 0.000 0.870 67 R HN 0.285 nan 8.270 nan 0.000 0.445 68 Q N 0.717 120.579 119.800 0.103 0.000 2.079 68 Q HA -0.141 4.198 4.340 -0.001 0.000 0.200 68 Q C 1.545 177.729 176.000 0.306 0.000 0.974 68 Q CA 1.347 57.270 55.803 0.200 0.000 0.840 68 Q CB -0.171 28.656 28.738 0.148 0.000 0.898 68 Q HN 0.334 nan 8.270 nan 0.000 0.430 69 D N 0.528 121.060 120.400 0.220 0.000 2.144 69 D HA -0.104 4.535 4.640 -0.001 0.000 0.199 69 D C 2.024 178.508 176.300 0.307 0.000 0.984 69 D CA 0.751 54.906 54.000 0.259 0.000 0.834 69 D CB -0.201 40.808 40.800 0.347 0.000 0.955 69 D HN 0.254 nan 8.370 nan 0.000 0.465 70 I N 1.048 121.799 120.570 0.302 0.000 2.315 70 I HA -0.233 3.936 4.170 -0.001 0.000 0.248 70 I C 2.450 178.698 176.117 0.218 0.000 1.117 70 I CA 0.894 62.337 61.300 0.240 0.000 1.404 70 I CB -0.166 37.959 38.000 0.209 0.000 1.071 70 I HN -0.074 nan 8.210 nan 0.000 0.419 71 A N 0.678 123.618 122.820 0.200 0.000 1.902 71 A HA -0.195 4.124 4.320 -0.001 0.000 0.217 71 A C 2.074 179.734 177.584 0.125 0.000 1.181 71 A CA 1.487 53.597 52.037 0.123 0.000 0.623 71 A CB -0.909 18.119 19.000 0.047 0.000 0.818 71 A HN 0.314 nan 8.150 nan 0.000 0.443 72 F N 0.153 120.156 119.950 0.089 0.000 2.146 72 F HA -0.065 4.461 4.527 -0.001 0.000 0.298 72 F C 2.780 178.624 175.800 0.073 0.000 1.096 72 F CA 1.039 59.082 58.000 0.073 0.000 1.275 72 F CB -0.466 38.567 39.000 0.055 0.000 1.008 72 F HN 0.257 nan 8.300 nan 0.000 0.480 73 A N -1.098 121.877 122.820 0.258 0.000 1.933 73 A HA -0.254 4.065 4.320 -0.001 0.000 0.218 73 A C 2.053 179.702 177.584 0.109 0.000 1.175 73 A CA 1.449 53.573 52.037 0.145 0.000 0.628 73 A CB -1.411 17.652 19.000 0.104 0.000 0.814 73 A HN 0.481 nan 8.150 nan 0.000 0.444 74 Y N 0.017 120.337 120.300 0.035 0.000 2.145 74 Y HA -0.240 4.309 4.550 -0.001 0.000 0.286 74 Y C 2.675 178.569 175.900 -0.011 0.000 1.145 74 Y CA 2.388 60.491 58.100 0.006 0.000 1.148 74 Y CB -0.105 38.355 38.460 0.000 0.000 0.981 74 Y HN 0.371 nan 8.280 nan 0.000 0.507 75 Q N 0.759 120.630 119.800 0.119 0.000 2.167 75 Q HA -0.213 4.126 4.340 -0.001 0.000 0.202 75 Q C 2.389 178.371 176.000 -0.031 0.000 0.970 75 Q CA 1.511 57.327 55.803 0.023 0.000 0.855 75 Q CB -0.296 28.431 28.738 -0.018 0.000 0.911 75 Q HN 0.535 nan 8.270 nan 0.000 0.438 76 R N 0.081 120.580 120.500 -0.001 0.000 2.092 76 R HA -0.100 4.240 4.340 -0.001 0.000 0.231 76 R C 2.417 178.688 176.300 -0.049 0.000 1.119 76 R CA 1.460 57.559 56.100 -0.002 0.000 0.970 76 R CB -0.090 30.234 30.300 0.040 0.000 0.864 76 R HN 0.094 nan 8.270 nan 0.000 0.440 77 R N -0.432 120.008 120.500 -0.099 0.000 2.080 77 R HA -0.047 4.293 4.340 -0.001 0.000 0.222 77 R C 1.688 177.879 176.300 -0.180 0.000 1.107 77 R CA 1.807 57.824 56.100 -0.139 0.000 0.980 77 R CB 0.017 30.214 30.300 -0.171 0.000 0.879 77 R HN 0.372 nan 8.270 nan 0.000 0.439 78 T N -2.407 111.985 114.554 -0.269 0.000 3.014 78 T HA 0.203 4.553 4.350 -0.001 0.000 0.250 78 T C 0.510 175.134 174.700 -0.128 0.000 1.060 78 T CA -0.193 61.761 62.100 -0.245 0.000 1.040 78 T CB 0.403 69.015 68.868 -0.426 0.000 0.971 78 T HN 0.065 nan 8.240 nan 0.000 0.497 79 K N 0.388 120.731 120.400 -0.094 0.000 3.281 79 K HA -0.085 4.234 4.320 -0.001 0.000 0.295 79 K C -0.677 175.912 176.600 -0.019 0.000 1.233 79 K CA 0.793 57.053 56.287 -0.045 0.000 0.866 79 K CB -1.362 31.116 32.500 -0.038 0.000 1.265 79 K HN 0.448 nan 8.250 nan 0.000 0.482 80 K N 1.045 121.447 120.400 0.002 0.000 2.375 80 K HA 0.328 4.648 4.320 -0.001 0.000 0.249 80 K C 0.184 176.876 176.600 0.153 0.000 0.942 80 K CA -0.722 55.608 56.287 0.072 0.000 0.806 80 K CB 1.525 34.092 32.500 0.111 0.000 1.227 80 K HN -0.105 nan 8.250 nan 0.000 0.430 81 E N 2.149 122.405 120.200 0.093 0.000 2.316 81 E HA 0.005 4.354 4.350 -0.001 0.000 0.275 81 E C 1.044 177.663 176.600 0.033 0.000 1.029 81 E CA -0.280 56.151 56.400 0.052 0.000 0.871 81 E CB 1.045 30.733 29.700 -0.019 0.000 1.022 81 E HN 0.390 nan 8.360 nan 0.000 0.418 82 L N 4.157 125.345 121.223 -0.058 0.000 2.017 82 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 82 L C 1.944 178.663 176.870 -0.252 0.000 1.073 82 L CA 2.523 57.125 54.840 -0.397 0.000 0.745 82 L CB -0.844 40.971 42.059 -0.406 0.000 0.894 82 L HN 0.651 nan 8.230 nan 0.000 0.432 83 A N -1.497 121.239 122.820 -0.141 0.000 1.883 83 A HA -0.276 4.044 4.320 -0.001 0.000 0.217 83 A C 2.551 180.090 177.584 -0.076 0.000 1.186 83 A CA 2.236 54.216 52.037 -0.095 0.000 0.624 83 A CB -1.300 17.663 19.000 -0.061 0.000 0.822 83 A HN 0.562 nan 8.150 nan 0.000 0.444 84 S N -0.555 115.110 115.700 -0.058 0.000 2.368 84 S HA -0.045 4.425 4.470 -0.001 0.000 0.225 84 S C 2.189 176.767 174.600 -0.036 0.000 1.030 84 S CA 1.632 59.812 58.200 -0.035 0.000 0.999 84 S CB -0.526 62.664 63.200 -0.017 0.000 0.844 84 S HN 0.861 nan 8.310 nan 0.000 0.459 85 A N 1.344 124.134 122.820 -0.049 0.000 1.902 85 A HA 0.034 4.353 4.320 -0.001 0.000 0.217 85 A C 2.228 179.772 177.584 -0.066 0.000 1.181 85 A CA 1.512 53.526 52.037 -0.039 0.000 0.623 85 A CB -0.802 18.172 19.000 -0.042 0.000 0.818 85 A HN 0.584 nan 8.150 nan 0.000 0.443 86 L N -0.887 120.269 121.223 -0.111 0.000 2.156 86 L HA -0.127 4.213 4.340 -0.001 0.000 0.208 86 L C 2.578 179.416 176.870 -0.053 0.000 1.095 86 L CA 1.580 56.367 54.840 -0.088 0.000 0.770 86 L CB -0.345 41.648 42.059 -0.110 0.000 0.914 86 L HN 0.476 nan 8.230 nan 0.000 0.439 87 K N -0.059 120.314 120.400 -0.046 0.000 2.097 87 K HA -0.147 4.172 4.320 -0.001 0.000 0.206 87 K C 2.142 178.726 176.600 -0.026 0.000 1.049 87 K CA 1.597 57.866 56.287 -0.031 0.000 0.933 87 K CB 0.098 32.583 32.500 -0.025 0.000 0.717 87 K HN 0.137 nan 8.250 nan 0.000 0.442 88 S N 0.148 115.834 115.700 -0.023 0.000 2.387 88 S HA -0.023 4.446 4.470 -0.001 0.000 0.226 88 S C 1.879 176.469 174.600 -0.015 0.000 1.026 88 S CA 0.935 59.126 58.200 -0.016 0.000 0.972 88 S CB 0.060 63.255 63.200 -0.008 0.000 0.814 88 S HN 0.504 nan 8.310 nan 0.000 0.477 89 A N 0.665 123.474 122.820 -0.018 0.000 1.975 89 A HA 0.317 4.637 4.320 -0.001 0.000 0.215 89 A C 0.927 178.501 177.584 -0.017 0.000 1.170 89 A CA 0.519 52.548 52.037 -0.014 0.000 0.656 89 A CB -0.162 18.831 19.000 -0.012 0.000 0.821 89 A HN 0.366 nan 8.150 nan 0.000 0.449 90 L N -0.583 120.626 121.223 -0.023 0.000 2.376 90 L HA 0.609 4.948 4.340 -0.001 0.000 0.267 90 L C 0.417 177.267 176.870 -0.034 0.000 1.035 90 L CA -0.329 54.496 54.840 -0.024 0.000 0.800 90 L CB 1.749 43.794 42.059 -0.023 0.000 1.290 90 L HN 0.359 nan 8.230 nan 0.000 0.462 91 S N -1.313 114.360 115.700 -0.044 0.000 2.672 91 S HA 0.812 5.281 4.470 -0.001 0.000 0.271 91 S C -0.195 174.342 174.600 -0.105 0.000 1.171 91 S CA -0.231 57.928 58.200 -0.067 0.000 0.817 91 S CB 1.123 64.285 63.200 -0.063 0.000 1.150 91 S HN 1.329 nan 8.310 nan 0.000 0.478 92 G N 0.941 109.645 108.800 -0.160 0.000 2.598 92 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.269 92 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.269 92 G C 0.293 174.998 174.900 -0.324 0.000 1.289 92 G CA 0.795 45.719 45.100 -0.294 0.000 0.926 92 G HN 1.200 nan 8.290 nan 0.000 0.567 93 H N -0.669 118.189 119.070 -0.353 0.000 2.421 93 H HA 0.021 4.576 4.556 -0.001 0.000 0.298 93 H C 2.610 177.676 175.328 -0.437 0.000 1.087 93 H CA 1.378 57.051 56.048 -0.625 0.000 1.330 93 H CB 0.002 28.854 29.762 -1.516 0.000 1.388 93 H HN 0.345 nan 8.280 nan 0.000 0.526 94 L N 1.268 122.411 121.223 -0.133 0.000 2.046 94 L HA -0.181 4.159 4.340 -0.001 0.000 0.208 94 L C 2.296 179.176 176.870 0.015 0.000 1.077 94 L CA 1.843 56.709 54.840 0.043 0.000 0.747 94 L CB -0.508 41.589 42.059 0.064 0.000 0.896 94 L HN 0.299 nan 8.230 nan 0.000 0.432 95 E N -1.253 118.930 120.200 -0.029 0.000 2.085 95 E HA -0.245 4.104 4.350 -0.001 0.000 0.194 95 E C 1.846 178.445 176.600 -0.001 0.000 0.994 95 E CA 1.961 58.348 56.400 -0.021 0.000 0.801 95 E CB -0.157 29.520 29.700 -0.039 0.000 0.743 95 E HN 0.597 nan 8.360 nan 0.000 0.453 96 T N 0.504 115.058 114.554 -0.000 0.000 2.684 96 T HA -0.151 4.199 4.350 -0.001 0.000 0.267 96 T C 1.946 176.686 174.700 0.066 0.000 1.036 96 T CA 1.500 63.625 62.100 0.042 0.000 1.148 96 T CB -0.288 68.612 68.868 0.053 0.000 0.863 96 T HN 0.045 nan 8.240 nan 0.000 0.436 97 V N 1.769 121.728 119.914 0.075 0.000 2.261 97 V HA -0.139 3.981 4.120 -0.001 0.000 0.246 97 V C 2.540 178.641 176.094 0.012 0.000 1.047 97 V CA 1.260 63.605 62.300 0.075 0.000 1.015 97 V CB -0.606 31.306 31.823 0.148 0.000 0.642 97 V HN 0.410 nan 8.190 nan 0.000 0.446 98 I N -0.225 120.355 120.570 0.016 0.000 2.179 98 I HA -0.219 3.951 4.170 -0.001 0.000 0.242 98 I C 2.404 178.502 176.117 -0.031 0.000 1.088 98 I CA 1.803 63.095 61.300 -0.013 0.000 1.357 98 I CB -1.128 36.867 38.000 -0.010 0.000 1.051 98 I HN 0.277 nan 8.210 nan 0.000 0.409 99 L N 0.349 121.565 121.223 -0.011 0.000 2.131 99 L HA -0.124 4.216 4.340 -0.001 0.000 0.210 99 L C 2.645 179.517 176.870 0.003 0.000 1.092 99 L CA 1.385 56.223 54.840 -0.003 0.000 0.759 99 L CB -1.112 40.959 42.059 0.019 0.000 0.903 99 L HN 0.295 nan 8.230 nan 0.000 0.435 100 G N 0.233 109.027 108.800 -0.010 0.000 2.418 100 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.217 100 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.217 100 G C 1.621 176.307 174.900 -0.357 0.000 1.158 100 G CA 0.394 45.411 45.100 -0.138 0.000 0.771 100 G HN 0.234 nan 8.290 nan 0.000 0.545 101 L N 0.026 121.104 121.223 -0.242 0.000 2.191 101 L HA 0.033 4.373 4.340 -0.001 0.000 0.212 101 L C 2.675 179.471 176.870 -0.123 0.000 1.103 101 L CA 0.363 55.083 54.840 -0.201 0.000 0.769 101 L CB -0.242 41.743 42.059 -0.124 0.000 0.908 101 L HN 0.187 nan 8.230 nan 0.000 0.438 102 L N -0.766 120.409 121.223 -0.080 0.000 2.376 102 L HA -0.065 4.275 4.340 -0.001 0.000 0.219 102 L C 0.991 177.855 176.870 -0.010 0.000 1.133 102 L CA 0.576 55.393 54.840 -0.039 0.000 0.816 102 L CB -0.271 41.767 42.059 -0.036 0.000 0.933 102 L HN 0.156 nan 8.230 nan 0.000 0.449 103 K N 0.460 120.857 120.400 -0.005 0.000 2.154 103 K HA 0.198 4.517 4.320 -0.001 0.000 0.264 103 K C 0.530 177.159 176.600 0.048 0.000 1.008 103 K CA -0.313 56.006 56.287 0.052 0.000 0.937 103 K CB 0.982 33.569 32.500 0.144 0.000 1.002 103 K HN 0.003 nan 8.250 nan 0.000 0.469 104 T N -0.732 113.865 114.554 0.070 0.000 2.802 104 T HA 0.064 4.414 4.350 -0.001 0.000 0.305 104 T C -1.884 172.874 174.700 0.096 0.000 1.053 104 T CA -1.424 60.714 62.100 0.064 0.000 1.058 104 T CB 0.575 69.482 68.868 0.065 0.000 0.988 104 T HN 0.247 nan 8.240 nan 0.000 0.539 105 P HA -0.067 nan 4.420 nan 0.000 0.216 105 P C 1.671 179.062 177.300 0.150 0.000 1.153 105 P CA 1.663 64.834 63.100 0.119 0.000 0.858 105 P CB -0.311 31.434 31.700 0.075 0.000 0.789 106 A N -0.564 122.323 122.820 0.112 0.000 1.930 106 A HA -0.237 4.082 4.320 -0.001 0.000 0.217 106 A C 2.219 179.879 177.584 0.126 0.000 1.175 106 A CA 1.495 53.598 52.037 0.109 0.000 0.627 106 A CB -1.241 17.809 19.000 0.083 0.000 0.815 106 A HN 0.193 nan 8.150 nan 0.000 0.443 107 Q N -1.998 117.874 119.800 0.120 0.000 2.079 107 Q HA -0.189 4.151 4.340 -0.001 0.000 0.200 107 Q C 2.028 178.130 176.000 0.170 0.000 0.974 107 Q CA 1.718 57.588 55.803 0.112 0.000 0.840 107 Q CB -0.356 28.433 28.738 0.086 0.000 0.898 107 Q HN 0.798 nan 8.270 nan 0.000 0.430 108 Y N 2.092 122.430 120.300 0.062 0.000 2.145 108 Y HA -0.235 4.314 4.550 -0.001 0.000 0.286 108 Y C 1.624 177.581 175.900 0.095 0.000 1.145 108 Y CA 1.705 59.846 58.100 0.068 0.000 1.148 108 Y CB -0.191 38.298 38.460 0.049 0.000 0.981 108 Y HN 0.085 nan 8.280 nan 0.000 0.507 109 D N -0.073 120.361 120.400 0.056 0.000 2.117 109 D HA -0.161 4.478 4.640 -0.001 0.000 0.197 109 D C 2.294 178.627 176.300 0.056 0.000 0.987 109 D CA 1.489 55.484 54.000 -0.008 0.000 0.829 109 D CB -0.639 40.209 40.800 0.080 0.000 0.961 109 D HN 0.452 nan 8.370 nan 0.000 0.460 110 A N 0.854 123.770 122.820 0.160 0.000 1.877 110 A HA -0.180 4.139 4.320 -0.001 0.000 0.216 110 A C 2.344 180.125 177.584 0.328 0.000 1.186 110 A CA 2.489 54.733 52.037 0.345 0.000 0.620 110 A CB -0.709 18.493 19.000 0.337 0.000 0.822 110 A HN 0.337 nan 8.150 nan 0.000 0.443 111 S N -0.495 115.321 115.700 0.193 0.000 2.402 111 S HA -0.127 4.342 4.470 -0.001 0.000 0.229 111 S C 1.620 176.229 174.600 0.015 0.000 1.021 111 S CA 1.235 59.531 58.200 0.161 0.000 0.974 111 S CB -0.320 62.959 63.200 0.131 0.000 0.800 111 S HN 0.533 nan 8.310 nan 0.000 0.484 112 E N 1.553 121.687 120.200 -0.110 0.000 2.106 112 E HA 0.065 4.415 4.350 -0.001 0.000 0.192 112 E C 2.116 178.691 176.600 -0.042 0.000 0.984 112 E CA 0.683 56.990 56.400 -0.155 0.000 0.806 112 E CB -0.428 29.076 29.700 -0.328 0.000 0.750 112 E HN 0.540 nan 8.360 nan 0.000 0.458 113 L N 0.710 121.948 121.223 0.025 0.000 2.027 113 L HA -0.190 4.150 4.340 -0.001 0.000 0.206 113 L C 2.556 179.465 176.870 0.065 0.000 1.074 113 L CA 1.123 55.995 54.840 0.054 0.000 0.745 113 L CB -0.347 41.761 42.059 0.082 0.000 0.898 113 L HN 0.035 nan 8.230 nan 0.000 0.433 114 K N 0.609 121.061 120.400 0.088 0.000 2.063 114 K HA -0.171 4.148 4.320 -0.001 0.000 0.208 114 K C 1.993 178.536 176.600 -0.095 0.000 1.048 114 K CA 1.733 57.953 56.287 -0.111 0.000 0.928 114 K CB -0.417 31.746 32.500 -0.561 0.000 0.713 114 K HN 0.252 nan 8.250 nan 0.000 0.442 115 A N 0.100 122.886 122.820 -0.057 0.000 1.933 115 A HA -0.152 4.168 4.320 -0.001 0.000 0.218 115 A C 2.174 179.746 177.584 -0.020 0.000 1.175 115 A CA 2.210 54.225 52.037 -0.037 0.000 0.628 115 A CB -0.992 17.994 19.000 -0.022 0.000 0.814 115 A HN 0.550 nan 8.150 nan 0.000 0.444 116 S N -0.667 115.027 115.700 -0.011 0.000 2.423 116 S HA -0.043 4.426 4.470 -0.001 0.000 0.231 116 S C 1.653 176.255 174.600 0.004 0.000 1.014 116 S CA 1.481 59.683 58.200 0.004 0.000 0.965 116 S CB -0.445 62.762 63.200 0.013 0.000 0.785 116 S HN 0.509 nan 8.310 nan 0.000 0.495 117 M N 0.856 120.451 119.600 -0.009 0.000 2.428 117 M HA 0.276 4.755 4.480 -0.001 0.000 0.239 117 M C 0.660 176.950 176.300 -0.018 0.000 1.121 117 M CA -0.069 55.224 55.300 -0.010 0.000 1.019 117 M CB 0.104 32.693 32.600 -0.017 0.000 1.485 117 M HN 0.207 nan 8.290 nan 0.000 0.484 118 K N 1.419 121.804 120.400 -0.025 0.000 2.436 118 K HA 0.229 4.549 4.320 -0.001 0.000 0.275 118 K C 1.010 177.602 176.600 -0.013 0.000 0.999 118 K CA 0.932 57.202 56.287 -0.028 0.000 0.980 118 K CB 0.429 32.911 32.500 -0.029 0.000 0.919 118 K HN 0.305 nan 8.250 nan 0.000 0.484 119 G N 2.925 111.717 108.800 -0.013 0.000 2.596 119 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.304 119 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.304 119 G C 0.278 175.177 174.900 -0.001 0.000 1.189 119 G CA 0.368 45.464 45.100 -0.006 0.000 0.986 119 G HN 0.544 nan 8.290 nan 0.000 0.548 120 L N 3.247 124.473 121.223 0.004 0.000 2.612 120 L HA 0.478 4.817 4.340 -0.001 0.000 0.230 120 L C 2.118 178.998 176.870 0.016 0.000 1.140 120 L CA 1.269 56.115 54.840 0.009 0.000 0.896 120 L CB -0.388 41.677 42.059 0.010 0.000 1.065 120 L HN 1.999 nan 8.230 nan 0.000 0.447 121 G N -0.077 108.731 108.800 0.013 0.000 2.386 121 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.295 121 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.295 121 G C 0.920 175.840 174.900 0.034 0.000 0.979 121 G CA 0.744 45.856 45.100 0.021 0.000 1.193 121 G HN 0.317 nan 8.290 nan 0.000 0.508 122 T N -0.628 113.941 114.554 0.025 0.000 3.023 122 T HA -0.012 4.338 4.350 -0.001 0.000 0.266 122 T C 1.325 176.042 174.700 0.027 0.000 1.093 122 T CA 1.192 63.307 62.100 0.024 0.000 1.129 122 T CB 0.049 68.926 68.868 0.015 0.000 0.899 122 T HN 0.489 nan 8.240 nan 0.000 0.491 123 D N 1.801 122.219 120.400 0.029 0.000 2.801 123 D HA 0.052 4.692 4.640 -0.001 0.000 0.232 123 D C 1.283 177.614 176.300 0.052 0.000 1.128 123 D CA -0.117 53.902 54.000 0.033 0.000 1.003 123 D CB -0.012 40.804 40.800 0.027 0.000 1.110 123 D HN 0.104 nan 8.370 nan 0.000 0.477 124 E N 0.549 120.787 120.200 0.063 0.000 2.150 124 E HA -0.142 4.208 4.350 -0.001 0.000 0.193 124 E C 1.041 177.702 176.600 0.101 0.000 0.985 124 E CA 0.665 57.133 56.400 0.113 0.000 0.814 124 E CB 0.171 29.930 29.700 0.098 0.000 0.752 124 E HN 0.507 nan 8.360 nan 0.000 0.466 125 D N 0.408 120.844 120.400 0.061 0.000 2.123 125 D HA -0.097 4.542 4.640 -0.001 0.000 0.196 125 D C 1.970 178.321 176.300 0.085 0.000 0.992 125 D CA 1.025 55.064 54.000 0.064 0.000 0.833 125 D CB -0.205 40.621 40.800 0.044 0.000 0.954 125 D HN -0.001 nan 8.370 nan 0.000 0.455 126 S N 0.108 115.852 115.700 0.073 0.000 2.371 126 S HA -0.079 4.391 4.470 -0.001 0.000 0.224 126 S C 1.823 176.469 174.600 0.076 0.000 1.029 126 S CA 0.188 58.432 58.200 0.074 0.000 0.978 126 S CB -0.155 63.074 63.200 0.049 0.000 0.833 126 S HN 0.179 nan 8.310 nan 0.000 0.466 127 L N 2.019 123.285 121.223 0.071 0.000 2.017 127 L HA -0.006 4.333 4.340 -0.001 0.000 0.208 127 L C 1.892 178.806 176.870 0.072 0.000 1.073 127 L CA 1.626 56.499 54.840 0.056 0.000 0.745 127 L CB -0.530 41.563 42.059 0.056 0.000 0.894 127 L HN 0.273 nan 8.230 nan 0.000 0.432 128 I N -0.446 120.194 120.570 0.118 0.000 2.179 128 I HA -0.296 3.874 4.170 -0.001 0.000 0.242 128 I C 2.574 178.755 176.117 0.107 0.000 1.088 128 I CA 1.691 63.065 61.300 0.122 0.000 1.357 128 I CB -0.425 37.664 38.000 0.147 0.000 1.051 128 I HN 0.468 nan 8.210 nan 0.000 0.409 129 E N 1.560 121.851 120.200 0.151 0.000 2.049 129 E HA -0.252 4.097 4.350 -0.001 0.000 0.198 129 E C 2.304 179.021 176.600 0.195 0.000 1.007 129 E CA 1.752 58.290 56.400 0.229 0.000 0.809 129 E CB -0.068 29.779 29.700 0.245 0.000 0.749 129 E HN 0.471 nan 8.360 nan 0.000 0.450 130 I N 0.931 121.590 120.570 0.148 0.000 2.163 130 I HA -0.259 3.911 4.170 -0.001 0.000 0.240 130 I C 2.406 178.568 176.117 0.075 0.000 1.081 130 I CA 0.588 61.964 61.300 0.126 0.000 1.353 130 I CB -0.267 37.780 38.000 0.078 0.000 1.054 130 I HN 0.222 nan 8.210 nan 0.000 0.407 131 I N 0.509 121.098 120.570 0.032 0.000 2.361 131 I HA -0.262 3.908 4.170 -0.001 0.000 0.251 131 I C 2.566 178.672 176.117 -0.017 0.000 1.133 131 I CA 1.423 62.719 61.300 -0.007 0.000 1.413 131 I CB -1.300 36.674 38.000 -0.044 0.000 1.073 131 I HN 0.383 nan 8.210 nan 0.000 0.424 132 C N 0.571 119.855 119.300 -0.026 0.000 2.464 132 C HA -0.027 4.432 4.460 -0.001 0.000 0.278 132 C C 2.967 177.888 174.990 -0.115 0.000 1.375 132 C CA 1.111 60.078 59.018 -0.084 0.000 1.761 132 C CB -0.930 26.728 27.740 -0.136 0.000 1.944 132 C HN 0.649 nan 8.230 nan 0.000 0.509 133 S N -0.487 115.181 115.700 -0.053 0.000 2.503 133 S HA 0.179 4.649 4.470 -0.001 0.000 0.215 133 S C 0.632 175.294 174.600 0.103 0.000 1.003 133 S CA -0.009 58.189 58.200 -0.003 0.000 0.910 133 S CB 0.020 63.300 63.200 0.133 0.000 0.790 133 S HN 0.384 nan 8.310 nan 0.000 0.514 134 R N 3.438 123.993 120.500 0.091 0.000 2.539 134 R HA 0.444 4.784 4.340 -0.001 0.000 0.275 134 R C 0.743 177.074 176.300 0.052 0.000 1.077 134 R CA 0.159 56.312 56.100 0.088 0.000 1.097 134 R CB 0.458 30.803 30.300 0.075 0.000 1.018 134 R HN 0.538 nan 8.270 nan 0.000 0.483 135 T N -0.811 113.776 114.554 0.054 0.000 2.788 135 T HA 0.146 4.495 4.350 -0.001 0.000 0.280 135 T C 1.110 175.824 174.700 0.024 0.000 0.984 135 T CA -0.716 61.405 62.100 0.036 0.000 0.972 135 T CB 0.635 69.527 68.868 0.039 0.000 1.039 135 T HN 0.343 nan 8.240 nan 0.000 0.530 136 N N 0.173 118.882 118.700 0.015 0.000 2.069 136 N HA -0.155 4.584 4.740 -0.001 0.000 0.191 136 N C 1.908 177.426 175.510 0.014 0.000 1.031 136 N CA 1.654 54.709 53.050 0.008 0.000 0.852 136 N CB -0.646 37.843 38.487 0.003 0.000 1.018 136 N HN 0.807 nan 8.380 nan 0.000 0.423 137 Q N 0.753 120.564 119.800 0.017 0.000 2.061 137 Q HA -0.144 4.196 4.340 -0.001 0.000 0.204 137 Q C 1.579 177.596 176.000 0.027 0.000 0.984 137 Q CA 1.492 57.307 55.803 0.020 0.000 0.846 137 Q CB 0.025 28.775 28.738 0.020 0.000 0.902 137 Q HN 0.450 nan 8.270 nan 0.000 0.421 138 E N 0.094 120.314 120.200 0.035 0.000 2.077 138 E HA -0.174 4.175 4.350 -0.001 0.000 0.193 138 E C 2.099 178.725 176.600 0.042 0.000 0.989 138 E CA 1.127 57.554 56.400 0.045 0.000 0.800 138 E CB -0.056 29.678 29.700 0.057 0.000 0.746 138 E HN 0.380 nan 8.360 nan 0.000 0.452 139 L N 0.978 122.219 121.223 0.031 0.000 2.141 139 L HA -0.212 4.127 4.340 -0.001 0.000 0.209 139 L C 2.530 179.412 176.870 0.019 0.000 1.094 139 L CA 0.672 55.524 54.840 0.020 0.000 0.763 139 L CB -0.272 41.790 42.059 0.005 0.000 0.908 139 L HN 0.141 nan 8.230 nan 0.000 0.437 140 Q N -0.181 119.630 119.800 0.019 0.000 2.050 140 Q HA -0.259 4.080 4.340 -0.001 0.000 0.202 140 Q C 2.077 178.095 176.000 0.030 0.000 0.980 140 Q CA 1.591 57.406 55.803 0.019 0.000 0.840 140 Q CB -0.295 28.452 28.738 0.016 0.000 0.898 140 Q HN 0.396 nan 8.270 nan 0.000 0.424 141 E N 0.630 120.852 120.200 0.036 0.000 2.106 141 E HA -0.051 4.299 4.350 -0.001 0.000 0.192 141 E C 1.960 178.598 176.600 0.063 0.000 0.984 141 E CA 0.588 57.016 56.400 0.045 0.000 0.806 141 E CB -0.205 29.522 29.700 0.045 0.000 0.750 141 E HN 0.339 nan 8.360 nan 0.000 0.458 142 I N 0.761 121.372 120.570 0.067 0.000 2.226 142 I HA -0.287 3.882 4.170 -0.001 0.000 0.245 142 I C 2.058 178.243 176.117 0.114 0.000 1.100 142 I CA 0.940 62.297 61.300 0.095 0.000 1.374 142 I CB -0.367 37.678 38.000 0.074 0.000 1.057 142 I HN 0.170 nan 8.210 nan 0.000 0.413 143 N N 0.684 119.422 118.700 0.064 0.000 2.120 143 N HA -0.216 4.523 4.740 -0.001 0.000 0.188 143 N C 1.959 177.530 175.510 0.103 0.000 1.024 143 N CA 1.255 54.341 53.050 0.060 0.000 0.852 143 N CB -0.336 38.161 38.487 0.018 0.000 1.003 143 N HN 0.361 nan 8.380 nan 0.000 0.424 144 R N 0.994 121.541 120.500 0.077 0.000 2.070 144 R HA -0.056 4.284 4.340 -0.001 0.000 0.233 144 R C 2.068 178.414 176.300 0.077 0.000 1.137 144 R CA 1.189 57.329 56.100 0.067 0.000 0.945 144 R CB -0.238 30.090 30.300 0.045 0.000 0.845 144 R HN -0.042 nan 8.270 nan 0.000 0.430 145 V N 0.296 120.259 119.914 0.083 0.000 2.407 145 V HA -0.247 3.872 4.120 -0.001 0.000 0.248 145 V C 1.977 178.110 176.094 0.065 0.000 1.055 145 V CA 1.782 64.117 62.300 0.057 0.000 1.049 145 V CB -0.703 31.157 31.823 0.061 0.000 0.662 145 V HN 0.403 nan 8.190 nan 0.000 0.455 146 Y N 1.078 121.403 120.300 0.042 0.000 2.165 146 Y HA -0.285 4.265 4.550 -0.001 0.000 0.286 146 Y C 2.664 178.622 175.900 0.096 0.000 1.155 146 Y CA 2.358 60.532 58.100 0.123 0.000 1.164 146 Y CB -0.068 38.485 38.460 0.155 0.000 0.978 146 Y HN 0.138 nan 8.280 nan 0.000 0.513 147 K N 0.179 120.731 120.400 0.253 0.000 2.097 147 K HA -0.202 4.118 4.320 -0.001 0.000 0.206 147 K C 1.857 178.475 176.600 0.030 0.000 1.049 147 K CA 1.887 58.267 56.287 0.156 0.000 0.933 147 K CB -0.105 32.469 32.500 0.123 0.000 0.717 147 K HN 0.459 nan 8.250 nan 0.000 0.442 148 E N 0.057 120.249 120.200 -0.014 0.000 2.072 148 E HA -0.161 4.189 4.350 -0.001 0.000 0.191 148 E C 2.092 178.595 176.600 -0.161 0.000 0.985 148 E CA 1.381 57.744 56.400 -0.062 0.000 0.801 148 E CB -0.026 29.645 29.700 -0.047 0.000 0.750 148 E HN 0.346 nan 8.360 nan 0.000 0.452 149 M N -0.437 118.976 119.600 -0.311 0.000 2.156 149 M HA -0.114 4.366 4.480 -0.001 0.000 0.264 149 M C 1.075 176.935 176.300 -0.734 0.000 1.067 149 M CA 1.408 56.338 55.300 -0.618 0.000 1.131 149 M CB 0.082 32.081 32.600 -1.002 0.000 1.368 149 M HN 0.125 nan 8.290 nan 0.000 0.416 150 Y N -0.399 119.768 120.300 -0.222 0.000 2.467 150 Y HA 0.215 4.765 4.550 -0.001 0.000 0.250 150 Y C 0.314 176.156 175.900 -0.095 0.000 1.155 150 Y CA -0.730 57.243 58.100 -0.212 0.000 1.249 150 Y CB 0.165 38.371 38.460 -0.424 0.000 1.146 150 Y HN 0.040 nan 8.280 nan 0.000 0.524 151 K N 0.560 120.974 120.400 0.023 0.000 3.016 151 K HA -0.220 4.100 4.320 -0.001 0.000 0.262 151 K C -0.021 176.628 176.600 0.082 0.000 1.043 151 K CA 1.187 57.499 56.287 0.042 0.000 0.761 151 K CB -2.088 30.427 32.500 0.025 0.000 1.230 151 K HN 0.433 nan 8.250 nan 0.000 0.485 152 T N -0.426 114.211 114.554 0.138 0.000 2.853 152 T HA 0.254 4.604 4.350 -0.001 0.000 0.311 152 T C -1.630 173.211 174.700 0.236 0.000 1.307 152 T CA -0.803 61.393 62.100 0.160 0.000 1.019 152 T CB 1.429 70.394 68.868 0.162 0.000 1.264 152 T HN 0.064 nan 8.240 nan 0.000 0.497 153 D N 3.197 123.690 120.400 0.155 0.000 2.351 153 D HA 0.120 4.759 4.640 -0.001 0.000 0.251 153 D C 1.355 177.696 176.300 0.068 0.000 1.137 153 D CA -0.323 53.747 54.000 0.116 0.000 0.879 153 D CB 1.746 42.573 40.800 0.044 0.000 1.181 153 D HN 0.376 nan 8.370 nan 0.000 0.448 154 L N 3.307 124.489 121.223 -0.068 0.000 2.079 154 L HA -0.198 4.141 4.340 -0.001 0.000 0.210 154 L C 1.950 178.653 176.870 -0.277 0.000 1.081 154 L CA 1.881 56.422 54.840 -0.498 0.000 0.752 154 L CB -0.492 41.195 42.059 -0.621 0.000 0.896 154 L HN 0.519 nan 8.230 nan 0.000 0.433 155 E N -0.543 119.566 120.200 -0.153 0.000 2.118 155 E HA -0.274 4.075 4.350 -0.001 0.000 0.195 155 E C 2.113 178.657 176.600 -0.093 0.000 0.992 155 E CA 1.480 57.809 56.400 -0.118 0.000 0.804 155 E CB -0.015 29.639 29.700 -0.077 0.000 0.741 155 E HN 0.563 nan 8.360 nan 0.000 0.458 156 K N 0.180 120.547 120.400 -0.055 0.000 2.057 156 K HA -0.133 4.186 4.320 -0.001 0.000 0.206 156 K C 1.778 178.357 176.600 -0.036 0.000 1.050 156 K CA 1.384 57.653 56.287 -0.030 0.000 0.935 156 K CB 0.023 32.527 32.500 0.006 0.000 0.715 156 K HN 0.131 nan 8.250 nan 0.000 0.439 157 D N 0.901 121.278 120.400 -0.039 0.000 2.183 157 D HA -0.062 4.577 4.640 -0.001 0.000 0.203 157 D C 1.865 178.115 176.300 -0.082 0.000 0.969 157 D CA 0.815 54.794 54.000 -0.035 0.000 0.842 157 D CB -0.039 40.770 40.800 0.014 0.000 0.957 157 D HN 0.161 nan 8.370 nan 0.000 0.484 158 I N 0.742 121.231 120.570 -0.135 0.000 2.226 158 I HA -0.225 3.944 4.170 -0.001 0.000 0.245 158 I C 2.351 178.379 176.117 -0.148 0.000 1.100 158 I CA 0.714 61.917 61.300 -0.162 0.000 1.374 158 I CB -0.113 37.768 38.000 -0.198 0.000 1.057 158 I HN -0.042 nan 8.210 nan 0.000 0.413 159 I N 0.237 120.737 120.570 -0.117 0.000 2.208 159 I HA -0.289 3.881 4.170 -0.001 0.000 0.245 159 I C 2.511 178.587 176.117 -0.067 0.000 1.097 159 I CA 1.348 62.591 61.300 -0.095 0.000 1.363 159 I CB -0.291 37.668 38.000 -0.067 0.000 1.051 159 I HN 0.157 nan 8.210 nan 0.000 0.413 160 S N -0.326 115.344 115.700 -0.050 0.000 2.423 160 S HA -0.186 4.283 4.470 -0.001 0.000 0.231 160 S C 1.412 175.999 174.600 -0.022 0.000 1.014 160 S CA 1.236 59.419 58.200 -0.028 0.000 0.965 160 S CB -0.213 62.976 63.200 -0.018 0.000 0.785 160 S HN 0.425 nan 8.310 nan 0.000 0.495 161 D N 1.295 121.673 120.400 -0.037 0.000 2.368 161 D HA 0.122 4.762 4.640 -0.001 0.000 0.218 161 D C 0.300 176.602 176.300 0.003 0.000 1.112 161 D CA 0.075 54.069 54.000 -0.011 0.000 0.834 161 D CB 0.317 41.108 40.800 -0.015 0.000 0.953 161 D HN 0.456 nan 8.370 nan 0.000 0.505 162 T N -3.189 111.336 114.554 -0.048 0.000 2.841 162 T HA 0.735 5.085 4.350 -0.001 0.000 0.296 162 T C -0.461 174.236 174.700 -0.005 0.000 1.166 162 T CA -0.686 61.374 62.100 -0.068 0.000 1.007 162 T CB 1.839 70.420 68.868 -0.478 0.000 1.253 162 T HN -0.016 nan 8.240 nan 0.000 0.511 163 S N -0.783 114.967 115.700 0.084 0.000 2.625 163 S HA 0.844 5.313 4.470 -0.001 0.000 0.271 163 S C 0.677 175.335 174.600 0.097 0.000 1.161 163 S CA 0.017 58.257 58.200 0.066 0.000 0.820 163 S CB 0.930 64.175 63.200 0.075 0.000 1.137 163 S HN 2.565 nan 8.310 nan 0.000 0.470 164 G N 1.602 110.437 108.800 0.058 0.000 2.574 164 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.282 164 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.282 164 G C 0.130 175.068 174.900 0.063 0.000 1.257 164 G CA 0.774 45.911 45.100 0.062 0.000 0.956 164 G HN 0.838 nan 8.290 nan 0.000 0.560 165 D N -0.293 120.159 120.400 0.087 0.000 2.269 165 D HA 0.011 4.651 4.640 -0.001 0.000 0.208 165 D C 2.035 178.397 176.300 0.104 0.000 0.963 165 D CA 1.328 55.381 54.000 0.089 0.000 0.864 165 D CB -0.123 40.747 40.800 0.117 0.000 0.936 165 D HN 0.285 nan 8.370 nan 0.000 0.505 166 F N 2.338 122.267 119.950 -0.035 0.000 2.134 166 F HA -0.110 4.416 4.527 -0.001 0.000 0.299 166 F C 2.264 178.017 175.800 -0.078 0.000 1.097 166 F CA 1.246 59.201 58.000 -0.075 0.000 1.264 166 F CB -0.275 38.697 39.000 -0.047 0.000 1.001 166 F HN -0.213 nan 8.300 nan 0.000 0.479 167 R N 0.780 121.160 120.500 -0.199 0.000 2.073 167 R HA -0.173 4.167 4.340 -0.001 0.000 0.234 167 R C 2.296 178.472 176.300 -0.208 0.000 1.134 167 R CA 1.896 57.816 56.100 -0.298 0.000 0.952 167 R CB -0.295 29.916 30.300 -0.148 0.000 0.850 167 R HN 0.274 nan 8.270 nan 0.000 0.433 168 K N 0.340 120.678 120.400 -0.104 0.000 2.063 168 K HA -0.189 4.131 4.320 -0.001 0.000 0.208 168 K C 2.126 178.672 176.600 -0.090 0.000 1.048 168 K CA 1.475 57.720 56.287 -0.071 0.000 0.928 168 K CB -0.305 32.185 32.500 -0.016 0.000 0.713 168 K HN 0.147 nan 8.250 nan 0.000 0.442 169 L N 0.936 122.091 121.223 -0.113 0.000 2.027 169 L HA -0.144 4.195 4.340 -0.001 0.000 0.206 169 L C 2.090 178.856 176.870 -0.173 0.000 1.074 169 L CA 1.703 56.453 54.840 -0.149 0.000 0.745 169 L CB -0.321 41.581 42.059 -0.262 0.000 0.898 169 L HN 0.128 nan 8.230 nan 0.000 0.433 170 M N -1.315 118.133 119.600 -0.253 0.000 2.132 170 M HA -0.109 4.371 4.480 -0.001 0.000 0.263 170 M C 2.314 178.497 176.300 -0.195 0.000 1.065 170 M CA 1.332 56.473 55.300 -0.264 0.000 1.122 170 M CB -1.305 31.021 32.600 -0.457 0.000 1.365 170 M HN 0.157 nan 8.290 nan 0.000 0.411 171 V N 0.653 120.456 119.914 -0.184 0.000 2.343 171 V HA -0.226 3.894 4.120 -0.001 0.000 0.247 171 V C 2.744 178.781 176.094 -0.096 0.000 1.051 171 V CA 1.790 64.009 62.300 -0.134 0.000 1.036 171 V CB -1.335 30.419 31.823 -0.115 0.000 0.654 171 V HN 0.475 nan 8.190 nan 0.000 0.451 172 A N -0.217 122.553 122.820 -0.083 0.000 1.877 172 A HA -0.175 4.144 4.320 -0.001 0.000 0.216 172 A C 2.220 179.772 177.584 -0.053 0.000 1.186 172 A CA 1.887 53.891 52.037 -0.054 0.000 0.620 172 A CB -0.582 18.397 19.000 -0.035 0.000 0.822 172 A HN 0.489 nan 8.150 nan 0.000 0.443 173 L N -0.761 120.421 121.223 -0.067 0.000 2.046 173 L HA -0.208 4.131 4.340 -0.001 0.000 0.208 173 L C 3.030 179.866 176.870 -0.056 0.000 1.077 173 L CA 1.108 55.913 54.840 -0.058 0.000 0.747 173 L CB -0.513 41.504 42.059 -0.070 0.000 0.896 173 L HN 0.439 nan 8.230 nan 0.000 0.432 174 A N -0.297 122.478 122.820 -0.076 0.000 2.125 174 A HA -0.191 4.129 4.320 -0.001 0.000 0.219 174 A C 2.229 179.778 177.584 -0.058 0.000 1.156 174 A CA 1.328 53.319 52.037 -0.076 0.000 0.671 174 A CB -0.353 18.581 19.000 -0.111 0.000 0.794 174 A HN 0.344 nan 8.150 nan 0.000 0.459 175 K N -1.183 119.186 120.400 -0.050 0.000 2.283 175 K HA 0.035 4.355 4.320 -0.001 0.000 0.202 175 K C 1.104 177.689 176.600 -0.025 0.000 1.048 175 K CA 0.494 56.759 56.287 -0.036 0.000 0.948 175 K CB -0.331 32.150 32.500 -0.032 0.000 0.742 175 K HN 0.680 nan 8.250 nan 0.000 0.458 176 G N 2.156 110.942 108.800 -0.023 0.000 2.338 176 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.296 176 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.296 176 G C 0.138 175.031 174.900 -0.012 0.000 1.040 176 G CA 0.134 45.226 45.100 -0.014 0.000 1.004 176 G HN 0.185 nan 8.290 nan 0.000 0.509 177 R N -0.473 120.017 120.500 -0.015 0.000 2.700 177 R HA 0.174 4.513 4.340 -0.001 0.000 0.399 177 R C 1.131 177.421 176.300 -0.017 0.000 1.115 177 R CA -0.523 55.568 56.100 -0.015 0.000 1.058 177 R CB 0.295 30.586 30.300 -0.016 0.000 1.389 177 R HN 0.624 nan 8.270 nan 0.000 0.582 178 R N 0.834 121.324 120.500 -0.016 0.000 2.679 178 R HA 0.189 4.528 4.340 -0.001 0.000 0.268 178 R C -0.129 176.154 176.300 -0.027 0.000 1.044 178 R CA 0.202 56.290 56.100 -0.020 0.000 1.105 178 R CB 0.594 30.885 30.300 -0.016 0.000 0.989 178 R HN 0.129 nan 8.270 nan 0.000 0.447 179 A N 3.796 126.592 122.820 -0.039 0.000 2.520 179 A HA 0.042 4.361 4.320 -0.001 0.000 0.235 179 A C -0.132 177.426 177.584 -0.045 0.000 1.065 179 A CA -0.104 51.902 52.037 -0.051 0.000 0.764 179 A CB 0.225 19.176 19.000 -0.081 0.000 1.002 179 A HN 0.770 nan 8.150 nan 0.000 0.502 180 E N 0.990 121.165 120.200 -0.041 0.000 2.392 180 E HA 0.125 4.474 4.350 -0.001 0.000 0.259 180 E C -0.696 175.879 176.600 -0.041 0.000 1.108 180 E CA -0.196 56.184 56.400 -0.033 0.000 0.916 180 E CB 0.352 30.035 29.700 -0.028 0.000 0.989 180 E HN 0.589 nan 8.360 nan 0.000 0.432 181 D N 0.332 120.714 120.400 -0.030 0.000 2.425 181 D HA 0.223 4.863 4.640 -0.001 0.000 0.247 181 D C 0.357 176.635 176.300 -0.037 0.000 1.147 181 D CA 0.344 54.326 54.000 -0.030 0.000 0.879 181 D CB 0.622 41.411 40.800 -0.018 0.000 1.179 181 D HN 0.404 nan 8.370 nan 0.000 0.456 182 G N 0.045 108.816 108.800 -0.049 0.000 2.539 182 G HA2 0.280 4.239 3.960 -0.001 0.000 0.258 182 G HA3 0.280 4.239 3.960 -0.001 0.000 0.258 182 G C 1.077 175.953 174.900 -0.040 0.000 1.202 182 G CA -0.326 44.743 45.100 -0.052 0.000 0.851 182 G HN 0.449 nan 8.290 nan 0.000 0.556 183 S N -1.088 114.590 115.700 -0.035 0.000 2.436 183 S HA 0.083 4.552 4.470 -0.001 0.000 0.228 183 S C 0.642 175.224 174.600 -0.030 0.000 1.014 183 S CA 0.428 58.613 58.200 -0.026 0.000 0.950 183 S CB 0.090 63.278 63.200 -0.020 0.000 0.784 183 S HN 0.363 nan 8.310 nan 0.000 0.504 184 V N 1.944 121.832 119.914 -0.044 0.000 2.709 184 V HA 0.433 4.553 4.120 -0.001 0.000 0.308 184 V C -0.324 175.706 176.094 -0.106 0.000 1.062 184 V CA -1.064 61.203 62.300 -0.056 0.000 0.901 184 V CB 1.835 33.636 31.823 -0.036 0.000 1.003 184 V HN 0.364 nan 8.190 nan 0.000 0.425 185 I N 3.323 123.787 120.570 -0.177 0.000 2.618 185 I HA 0.082 4.252 4.170 -0.001 0.000 0.284 185 I C 0.297 176.159 176.117 -0.423 0.000 1.146 185 I CA 0.452 61.543 61.300 -0.348 0.000 1.425 185 I CB 0.317 37.955 38.000 -0.603 0.000 1.383 185 I HN 0.605 nan 8.210 nan 0.000 0.562 186 D N 6.677 126.913 120.400 -0.272 0.000 2.499 186 D HA 0.089 4.729 4.640 -0.001 0.000 0.225 186 D C 0.632 176.865 176.300 -0.113 0.000 1.124 186 D CA -0.291 53.625 54.000 -0.141 0.000 0.938 186 D CB 0.429 41.207 40.800 -0.037 0.000 1.014 186 D HN 0.335 nan 8.370 nan 0.000 0.517 187 Y N 1.586 121.917 120.300 0.051 0.000 2.274 187 Y HA -0.184 4.366 4.550 -0.001 0.000 0.290 187 Y C 2.351 178.277 175.900 0.043 0.000 1.145 187 Y CA 0.926 59.047 58.100 0.034 0.000 1.203 187 Y CB 0.005 38.478 38.460 0.023 0.000 0.984 187 Y HN 0.431 nan 8.280 nan 0.000 0.533 188 E N -0.139 120.169 120.200 0.179 0.000 2.106 188 E HA -0.168 4.182 4.350 -0.001 0.000 0.192 188 E C 2.107 178.770 176.600 0.105 0.000 0.984 188 E CA 0.997 57.472 56.400 0.125 0.000 0.806 188 E CB -0.861 28.895 29.700 0.094 0.000 0.750 188 E HN 0.432 nan 8.360 nan 0.000 0.458 189 L N 1.086 122.375 121.223 0.109 0.000 2.109 189 L HA 0.046 4.385 4.340 -0.001 0.000 0.207 189 L C 2.346 179.323 176.870 0.177 0.000 1.086 189 L CA 1.092 56.011 54.840 0.131 0.000 0.760 189 L CB -0.350 41.779 42.059 0.116 0.000 0.910 189 L HN -0.001 nan 8.230 nan 0.000 0.437 190 I N -0.257 120.397 120.570 0.140 0.000 2.179 190 I HA -0.306 3.863 4.170 -0.001 0.000 0.242 190 I C 2.167 178.279 176.117 -0.008 0.000 1.088 190 I CA 1.857 63.110 61.300 -0.079 0.000 1.357 190 I CB -0.407 37.521 38.000 -0.120 0.000 1.051 190 I HN 0.346 nan 8.210 nan 0.000 0.409 191 D N 0.289 120.728 120.400 0.065 0.000 2.144 191 D HA -0.255 4.385 4.640 -0.001 0.000 0.200 191 D C 2.207 178.511 176.300 0.007 0.000 0.978 191 D CA 1.217 55.260 54.000 0.071 0.000 0.833 191 D CB 0.009 40.887 40.800 0.131 0.000 0.961 191 D HN 0.270 nan 8.370 nan 0.000 0.470 192 Q N -0.144 119.679 119.800 0.038 0.000 2.050 192 Q HA -0.175 4.165 4.340 -0.001 0.000 0.202 192 Q C 1.315 177.322 176.000 0.011 0.000 0.980 192 Q CA 1.648 57.467 55.803 0.027 0.000 0.840 192 Q CB 0.026 28.795 28.738 0.052 0.000 0.898 192 Q HN 0.286 nan 8.270 nan 0.000 0.424 193 D N 0.098 120.519 120.400 0.035 0.000 2.144 193 D HA -0.125 4.514 4.640 -0.001 0.000 0.199 193 D C 1.717 178.021 176.300 0.008 0.000 0.984 193 D CA 1.252 55.275 54.000 0.039 0.000 0.834 193 D CB -0.193 40.652 40.800 0.074 0.000 0.955 193 D HN 0.399 nan 8.370 nan 0.000 0.465 194 A N 1.771 124.569 122.820 -0.036 0.000 1.902 194 A HA -0.229 4.091 4.320 -0.001 0.000 0.217 194 A C 2.172 179.672 177.584 -0.140 0.000 1.181 194 A CA 1.977 54.000 52.037 -0.023 0.000 0.623 194 A CB -0.557 18.408 19.000 -0.059 0.000 0.818 194 A HN 0.345 nan 8.150 nan 0.000 0.443 195 R N -0.729 119.548 120.500 -0.371 0.000 2.092 195 R HA -0.102 4.238 4.340 -0.001 0.000 0.231 195 R C 1.165 177.479 176.300 0.023 0.000 1.119 195 R CA 1.557 57.439 56.100 -0.363 0.000 0.970 195 R CB -0.750 29.373 30.300 -0.296 0.000 0.864 195 R HN 0.296 nan 8.270 nan 0.000 0.440 196 D N 1.396 121.823 120.400 0.046 0.000 2.144 196 D HA -0.091 4.548 4.640 -0.001 0.000 0.199 196 D C 2.153 178.572 176.300 0.199 0.000 0.984 196 D CA 1.076 55.142 54.000 0.109 0.000 0.834 196 D CB -0.110 40.745 40.800 0.091 0.000 0.955 196 D HN 0.245 nan 8.370 nan 0.000 0.465 197 L N -0.182 121.172 121.223 0.218 0.000 2.083 197 L HA -0.203 4.137 4.340 -0.001 0.000 0.209 197 L C 2.466 179.659 176.870 0.538 0.000 1.083 197 L CA 0.905 55.922 54.840 0.295 0.000 0.752 197 L CB -0.399 41.651 42.059 -0.014 0.000 0.899 197 L HN 0.069 nan 8.230 nan 0.000 0.433 198 Y N 1.136 121.679 120.300 0.404 0.000 2.153 198 Y HA -0.232 4.318 4.550 -0.001 0.000 0.289 198 Y C 2.317 178.372 175.900 0.257 0.000 1.127 198 Y CA 1.511 59.851 58.100 0.401 0.000 1.131 198 Y CB -0.309 38.269 38.460 0.197 0.000 0.995 198 Y HN 0.193 nan 8.280 nan 0.000 0.505 199 D N 0.148 120.581 120.400 0.054 0.000 2.218 199 D HA -0.118 4.522 4.640 -0.001 0.000 0.204 199 D C 2.007 178.273 176.300 -0.057 0.000 0.976 199 D CA 1.286 55.235 54.000 -0.085 0.000 0.853 199 D CB -0.344 40.474 40.800 0.030 0.000 0.939 199 D HN 0.485 nan 8.370 nan 0.000 0.481 200 A N 0.051 122.902 122.820 0.051 0.000 2.169 200 A HA 0.335 4.654 4.320 -0.001 0.000 0.212 200 A C 1.779 179.254 177.584 -0.181 0.000 1.153 200 A CA 1.319 53.341 52.037 -0.025 0.000 0.756 200 A CB 0.145 19.189 19.000 0.074 0.000 0.813 200 A HN 0.307 nan 8.150 nan 0.000 0.471 201 G N -1.357 107.424 108.800 -0.032 0.000 2.506 201 G HA2 0.259 4.219 3.960 -0.001 0.000 0.188 201 G HA3 0.259 4.219 3.960 -0.001 0.000 0.188 201 G C 1.064 175.934 174.900 -0.050 0.000 1.780 201 G CA 0.678 45.716 45.100 -0.103 0.000 0.727 201 G HN 0.074 nan 8.290 nan 0.000 0.784 202 V N 1.720 121.698 119.914 0.107 0.000 2.380 202 V HA -0.181 3.939 4.120 -0.001 0.000 0.251 202 V C 2.676 178.715 176.094 -0.091 0.000 1.063 202 V CA 2.511 64.868 62.300 0.094 0.000 1.055 202 V CB -0.433 31.623 31.823 0.389 0.000 0.657 202 V HN 0.465 nan 8.190 nan 0.000 0.455 203 K N 0.688 120.817 120.400 -0.452 0.000 2.155 203 K HA -0.109 4.210 4.320 -0.001 0.000 0.203 203 K C 1.155 177.635 176.600 -0.200 0.000 1.052 203 K CA 0.552 56.552 56.287 -0.478 0.000 0.948 203 K CB 0.177 32.151 32.500 -0.875 0.000 0.728 203 K HN 0.654 nan 8.250 nan 0.000 0.448 204 R N 0.378 120.775 120.500 -0.172 0.000 2.758 204 R HA 0.285 4.625 4.340 -0.001 0.000 0.265 204 R C -0.909 175.335 176.300 -0.094 0.000 1.016 204 R CA -1.014 55.019 56.100 -0.111 0.000 1.040 204 R CB 0.999 31.232 30.300 -0.110 0.000 1.152 204 R HN -0.223 nan 8.270 nan 0.000 0.503 205 K N 0.852 121.209 120.400 -0.072 0.000 2.350 205 K HA 0.300 4.620 4.320 -0.001 0.000 0.279 205 K C 0.165 176.712 176.600 -0.088 0.000 1.027 205 K CA 1.088 57.336 56.287 -0.066 0.000 0.969 205 K CB 0.417 32.889 32.500 -0.047 0.000 0.954 205 K HN 0.855 nan 8.250 nan 0.000 0.474 206 G N 1.970 110.711 108.800 -0.099 0.000 2.642 206 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.231 206 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.231 206 G C -0.968 173.819 174.900 -0.189 0.000 1.338 206 G CA -0.292 44.734 45.100 -0.123 0.000 0.883 206 G HN 0.676 nan 8.290 nan 0.000 0.570 207 T N -0.040 114.377 114.554 -0.230 0.000 2.993 207 T HA 0.488 4.837 4.350 -0.001 0.000 0.312 207 T C -1.226 173.279 174.700 -0.324 0.000 1.115 207 T CA -0.083 61.792 62.100 -0.374 0.000 1.027 207 T CB 2.011 70.545 68.868 -0.556 0.000 1.116 207 T HN 0.788 nan 8.240 nan 0.000 0.464 208 D N 2.794 122.981 120.400 -0.355 0.000 2.563 208 D HA 0.234 4.874 4.640 -0.001 0.000 0.222 208 D C 1.309 177.448 176.300 -0.267 0.000 1.145 208 D CA -0.502 53.364 54.000 -0.222 0.000 1.001 208 D CB 0.112 40.831 40.800 -0.135 0.000 1.049 208 D HN 0.229 nan 8.370 nan 0.000 0.515 209 V N 4.058 123.837 119.914 -0.225 0.000 2.332 209 V HA -0.170 3.949 4.120 -0.001 0.000 0.248 209 V C -0.618 175.542 176.094 0.111 0.000 1.055 209 V CA 1.517 63.765 62.300 -0.087 0.000 1.038 209 V CB -1.236 30.604 31.823 0.028 0.000 0.651 209 V HN 0.451 nan 8.190 nan 0.000 0.450 210 P HA -0.186 nan 4.420 nan 0.000 0.216 210 P C 1.659 179.043 177.300 0.139 0.000 1.150 210 P CA 1.409 64.570 63.100 0.102 0.000 0.843 210 P CB -0.001 31.730 31.700 0.051 0.000 0.787 211 K N -1.330 119.144 120.400 0.122 0.000 2.057 211 K HA -0.149 4.170 4.320 -0.001 0.000 0.206 211 K C 1.752 178.533 176.600 0.302 0.000 1.050 211 K CA 1.437 57.824 56.287 0.167 0.000 0.935 211 K CB -1.108 31.474 32.500 0.136 0.000 0.715 211 K HN 0.027 nan 8.250 nan 0.000 0.439 212 W N 1.028 122.360 121.300 0.053 0.000 2.355 212 W HA -0.018 4.642 4.660 -0.001 0.000 0.309 212 W C 1.951 178.598 176.519 0.214 0.000 1.206 212 W CA 0.921 58.298 57.345 0.054 0.000 1.284 212 W CB -0.725 28.660 29.460 -0.125 0.000 1.145 212 W HN 0.051 nan 8.180 nan 0.000 0.502 213 I N -0.440 120.436 120.570 0.510 0.000 2.179 213 I HA -0.355 3.814 4.170 -0.001 0.000 0.242 213 I C 2.424 178.664 176.117 0.205 0.000 1.088 213 I CA 1.596 63.108 61.300 0.354 0.000 1.357 213 I CB -0.941 37.200 38.000 0.236 0.000 1.051 213 I HN -0.196 nan 8.210 nan 0.000 0.409 214 S N 1.039 116.840 115.700 0.168 0.000 2.351 214 S HA -0.166 4.303 4.470 -0.001 0.000 0.220 214 S C 2.014 176.669 174.600 0.091 0.000 1.035 214 S CA 1.497 59.759 58.200 0.104 0.000 1.031 214 S CB -0.387 62.865 63.200 0.087 0.000 0.928 214 S HN 0.325 nan 8.310 nan 0.000 0.433 215 I N 1.237 121.874 120.570 0.112 0.000 2.179 215 I HA -0.198 3.972 4.170 -0.001 0.000 0.242 215 I C 2.334 178.492 176.117 0.068 0.000 1.088 215 I CA 1.295 62.642 61.300 0.078 0.000 1.357 215 I CB -0.343 37.703 38.000 0.077 0.000 1.051 215 I HN 0.284 nan 8.210 nan 0.000 0.409 216 M N -0.045 119.627 119.600 0.119 0.000 2.476 216 M HA -0.092 4.387 4.480 -0.001 0.000 0.262 216 M C 2.112 178.468 176.300 0.094 0.000 1.079 216 M CA 1.665 57.046 55.300 0.135 0.000 1.104 216 M CB -0.427 32.319 32.600 0.243 0.000 1.409 216 M HN 0.436 nan 8.290 nan 0.000 0.467 217 T N -3.488 111.112 114.554 0.076 0.000 3.023 217 T HA 0.121 4.471 4.350 -0.001 0.000 0.249 217 T C 1.444 176.151 174.700 0.012 0.000 1.050 217 T CA 0.252 62.373 62.100 0.036 0.000 1.088 217 T CB 0.040 68.924 68.868 0.026 0.000 0.946 217 T HN 0.346 nan 8.240 nan 0.000 0.480 218 E N 0.507 120.714 120.200 0.012 0.000 2.216 218 E HA 0.153 4.503 4.350 -0.001 0.000 0.192 218 E C 0.601 177.178 176.600 -0.038 0.000 0.973 218 E CA -0.024 56.369 56.400 -0.012 0.000 0.851 218 E CB 0.341 30.035 29.700 -0.010 0.000 0.804 218 E HN 0.220 nan 8.360 nan 0.000 0.477 219 R N 1.680 122.157 120.500 -0.039 0.000 2.582 219 R HA 0.147 4.487 4.340 -0.001 0.000 0.271 219 R C 0.462 176.732 176.300 -0.050 0.000 1.078 219 R CA -0.105 55.949 56.100 -0.078 0.000 1.127 219 R CB 0.755 31.048 30.300 -0.012 0.000 1.038 219 R HN 0.091 nan 8.270 nan 0.000 0.500 220 S N -0.320 115.343 115.700 -0.061 0.000 2.584 220 S HA 0.030 4.499 4.470 -0.001 0.000 0.270 220 S C 1.525 176.120 174.600 -0.009 0.000 1.346 220 S CA -0.813 57.370 58.200 -0.028 0.000 1.018 220 S CB 0.821 64.004 63.200 -0.029 0.000 0.899 220 S HN 0.302 nan 8.310 nan 0.000 0.542 221 V N 2.517 122.422 119.914 -0.015 0.000 2.295 221 V HA -0.057 4.062 4.120 -0.001 0.000 0.246 221 V C -0.674 175.397 176.094 -0.038 0.000 1.049 221 V CA 1.759 64.044 62.300 -0.026 0.000 1.024 221 V CB -1.862 29.957 31.823 -0.006 0.000 0.648 221 V HN 0.734 nan 8.190 nan 0.000 0.447 222 P HA -0.164 nan 4.420 nan 0.000 0.217 222 P C 1.551 178.825 177.300 -0.043 0.000 1.150 222 P CA 1.569 64.656 63.100 -0.021 0.000 0.832 222 P CB -0.043 31.653 31.700 -0.007 0.000 0.787 223 H N -0.425 118.571 119.070 -0.124 0.000 2.321 223 H HA -0.045 4.511 4.556 -0.001 0.000 0.300 223 H C 1.780 176.973 175.328 -0.225 0.000 1.087 223 H CA 1.466 57.423 56.048 -0.151 0.000 1.319 223 H CB -0.908 28.771 29.762 -0.138 0.000 1.379 223 H HN -0.046 nan 8.280 nan 0.000 0.501 224 L N 0.084 121.162 121.223 -0.242 0.000 2.131 224 L HA -0.186 4.154 4.340 -0.001 0.000 0.210 224 L C 2.545 178.964 176.870 -0.751 0.000 1.092 224 L CA 1.277 55.750 54.840 -0.611 0.000 0.759 224 L CB -0.399 41.317 42.059 -0.572 0.000 0.903 224 L HN 0.465 nan 8.230 nan 0.000 0.435 225 Q N 0.001 119.596 119.800 -0.342 0.000 2.084 225 Q HA -0.219 4.120 4.340 -0.001 0.000 0.202 225 Q C 2.171 178.093 176.000 -0.131 0.000 0.978 225 Q CA 1.424 57.138 55.803 -0.148 0.000 0.844 225 Q CB -0.037 28.675 28.738 -0.042 0.000 0.898 225 Q HN 0.476 nan 8.270 nan 0.000 0.426 226 K N -0.015 120.275 120.400 -0.184 0.000 2.103 226 K HA -0.070 4.250 4.320 -0.001 0.000 0.204 226 K C 2.106 178.611 176.600 -0.158 0.000 1.052 226 K CA 1.005 57.214 56.287 -0.130 0.000 0.945 226 K CB 0.008 32.426 32.500 -0.137 0.000 0.722 226 K HN 0.009 nan 8.250 nan 0.000 0.443 227 V N 1.108 120.817 119.914 -0.342 0.000 2.295 227 V HA -0.232 3.887 4.120 -0.001 0.000 0.246 227 V C 1.996 178.068 176.094 -0.037 0.000 1.049 227 V CA 1.711 63.842 62.300 -0.282 0.000 1.024 227 V CB -0.535 31.012 31.823 -0.461 0.000 0.648 227 V HN 0.147 nan 8.190 nan 0.000 0.447 228 F N 0.327 120.243 119.950 -0.058 0.000 2.293 228 F HA -0.111 4.415 4.527 -0.001 0.000 0.300 228 F C 2.331 178.175 175.800 0.072 0.000 1.086 228 F CA 1.145 59.130 58.000 -0.025 0.000 1.375 228 F CB -0.844 38.108 39.000 -0.079 0.000 1.045 228 F HN 0.299 nan 8.300 nan 0.000 0.516 229 D N 0.230 120.754 120.400 0.205 0.000 2.120 229 D HA -0.168 4.471 4.640 -0.001 0.000 0.202 229 D C 2.361 178.747 176.300 0.142 0.000 0.972 229 D CA 0.719 54.806 54.000 0.144 0.000 0.837 229 D CB 0.093 40.943 40.800 0.083 0.000 0.989 229 D HN 0.074 nan 8.370 nan 0.000 0.469 230 R N -0.067 120.513 120.500 0.134 0.000 2.120 230 R HA -0.192 4.148 4.340 -0.001 0.000 0.234 230 R C 2.202 178.645 176.300 0.238 0.000 1.123 230 R CA 1.117 57.310 56.100 0.154 0.000 0.975 230 R CB -1.456 28.920 30.300 0.128 0.000 0.866 230 R HN 0.288 nan 8.270 nan 0.000 0.446 231 Y N 1.218 121.588 120.300 0.117 0.000 2.256 231 Y HA -0.198 4.351 4.550 -0.001 0.000 0.288 231 Y C 1.254 177.233 175.900 0.133 0.000 1.155 231 Y CA 1.902 60.077 58.100 0.124 0.000 1.203 231 Y CB 0.004 38.536 38.460 0.120 0.000 0.980 231 Y HN 0.066 nan 8.280 nan 0.000 0.530 232 K N -0.655 119.786 120.400 0.068 0.000 2.360 232 K HA -0.085 4.235 4.320 -0.001 0.000 0.201 232 K C 1.980 178.502 176.600 -0.130 0.000 1.046 232 K CA 1.117 57.368 56.287 -0.060 0.000 0.945 232 K CB -0.098 32.413 32.500 0.019 0.000 0.750 232 K HN 0.187 nan 8.250 nan 0.000 0.464 233 S N -0.122 115.536 115.700 -0.070 0.000 2.496 233 S HA -0.009 4.461 4.470 -0.001 0.000 0.224 233 S C 0.899 175.250 174.600 -0.414 0.000 0.996 233 S CA 0.631 58.714 58.200 -0.196 0.000 0.927 233 S CB 0.009 63.106 63.200 -0.170 0.000 0.774 233 S HN 0.322 nan 8.310 nan 0.000 0.524 234 Y N 0.451 120.485 120.300 -0.442 0.000 2.558 234 Y HA 0.399 4.949 4.550 -0.001 0.000 0.273 234 Y C 1.201 176.477 175.900 -1.039 0.000 1.100 234 Y CA -0.336 57.342 58.100 -0.704 0.000 1.276 234 Y CB 0.159 38.195 38.460 -0.707 0.000 1.196 234 Y HN 0.096 nan 8.280 nan 0.000 0.527 235 S N 1.556 116.828 115.700 -0.712 0.000 2.503 235 S HA 0.322 4.792 4.470 -0.001 0.000 0.301 235 S C -1.966 172.451 174.600 -0.304 0.000 1.087 235 S CA -1.821 56.083 58.200 -0.493 0.000 1.042 235 S CB 1.409 64.314 63.200 -0.492 0.000 1.043 235 S HN -0.033 nan 8.310 nan 0.000 0.489 236 P HA 0.079 nan 4.420 nan 0.000 0.236 236 P C -0.692 176.349 177.300 -0.433 0.000 1.177 236 P CA 0.515 63.367 63.100 -0.413 0.000 0.773 236 P CB -0.060 31.303 31.700 -0.562 0.000 0.878 237 Y N 1.181 121.497 120.300 0.026 0.000 2.377 237 Y HA 0.290 4.839 4.550 -0.001 0.000 0.339 237 Y C 0.975 176.955 175.900 0.134 0.000 1.011 237 Y CA -1.529 56.617 58.100 0.076 0.000 1.093 237 Y CB 0.509 39.038 38.460 0.114 0.000 1.201 237 Y HN -0.153 nan 8.280 nan 0.000 0.455 238 D N 0.770 121.319 120.400 0.248 0.000 2.393 238 D HA 0.000 4.640 4.640 -0.001 0.000 0.246 238 D C 1.185 177.622 176.300 0.229 0.000 1.275 238 D CA -0.434 53.706 54.000 0.233 0.000 0.979 238 D CB 0.589 41.452 40.800 0.105 0.000 1.101 238 D HN 0.556 nan 8.370 nan 0.000 0.505 239 M N -0.381 119.230 119.600 0.019 0.000 2.082 239 M HA -0.091 4.389 4.480 -0.001 0.000 0.258 239 M C 1.667 177.770 176.300 -0.329 0.000 1.069 239 M CA 1.614 56.670 55.300 -0.406 0.000 1.102 239 M CB -0.587 31.478 32.600 -0.892 0.000 1.336 239 M HN 0.533 nan 8.290 nan 0.000 0.404 240 L N -0.891 120.198 121.223 -0.224 0.000 2.017 240 L HA -0.205 4.134 4.340 -0.001 0.000 0.208 240 L C 2.440 179.275 176.870 -0.058 0.000 1.073 240 L CA 1.686 56.438 54.840 -0.147 0.000 0.745 240 L CB -0.878 41.124 42.059 -0.095 0.000 0.894 240 L HN 0.303 nan 8.230 nan 0.000 0.432 241 E N 0.110 120.314 120.200 0.008 0.000 2.150 241 E HA -0.158 4.192 4.350 -0.001 0.000 0.193 241 E C 2.160 178.766 176.600 0.010 0.000 0.985 241 E CA 1.454 57.879 56.400 0.041 0.000 0.814 241 E CB -0.020 29.759 29.700 0.131 0.000 0.752 241 E HN 0.246 nan 8.360 nan 0.000 0.466 242 S N -0.113 115.625 115.700 0.065 0.000 2.382 242 S HA -0.100 4.369 4.470 -0.001 0.000 0.228 242 S C 1.914 176.582 174.600 0.113 0.000 1.027 242 S CA 1.190 59.451 58.200 0.102 0.000 0.991 242 S CB -0.288 63.058 63.200 0.244 0.000 0.823 242 S HN 0.311 nan 8.310 nan 0.000 0.469 243 I N 1.284 121.867 120.570 0.022 0.000 2.252 243 I HA -0.177 3.992 4.170 -0.001 0.000 0.245 243 I C 2.525 178.688 176.117 0.076 0.000 1.102 243 I CA 1.137 62.488 61.300 0.085 0.000 1.385 243 I CB -0.267 37.705 38.000 -0.046 0.000 1.064 243 I HN 0.178 nan 8.210 nan 0.000 0.414 244 R N 0.755 121.267 120.500 0.021 0.000 2.152 244 R HA -0.131 4.209 4.340 -0.001 0.000 0.232 244 R C 1.977 178.264 176.300 -0.021 0.000 1.117 244 R CA 1.001 57.105 56.100 0.006 0.000 0.981 244 R CB -0.192 30.106 30.300 -0.004 0.000 0.870 244 R HN 0.403 nan 8.270 nan 0.000 0.451 245 K N -0.203 120.166 120.400 -0.052 0.000 2.323 245 K HA 0.022 4.342 4.320 -0.001 0.000 0.197 245 K C 1.574 178.133 176.600 -0.070 0.000 1.043 245 K CA 0.400 56.627 56.287 -0.100 0.000 0.997 245 K CB 0.451 32.806 32.500 -0.241 0.000 0.807 245 K HN 0.072 nan 8.250 nan 0.000 0.497 246 E N 0.455 120.640 120.200 -0.025 0.000 2.127 246 E HA -0.010 4.340 4.350 -0.001 0.000 0.191 246 E C 1.028 177.576 176.600 -0.086 0.000 0.964 246 E CA 0.643 56.995 56.400 -0.079 0.000 0.832 246 E CB 0.518 30.139 29.700 -0.133 0.000 0.790 246 E HN 0.103 nan 8.360 nan 0.000 0.465 247 V N -1.616 118.292 119.914 -0.010 0.000 3.155 247 V HA 0.684 4.804 4.120 -0.001 0.000 0.313 247 V C -0.356 175.758 176.094 0.033 0.000 1.162 247 V CA -0.993 61.318 62.300 0.018 0.000 1.048 247 V CB 2.578 34.463 31.823 0.103 0.000 1.092 247 V HN -0.200 nan 8.190 nan 0.000 0.447 248 K N -0.203 120.212 120.400 0.025 0.000 2.283 248 K HA 0.803 5.122 4.320 -0.001 0.000 0.257 248 K C 0.360 176.949 176.600 -0.018 0.000 1.066 248 K CA 0.093 56.383 56.287 0.004 0.000 0.891 248 K CB 1.326 33.819 32.500 -0.011 0.000 1.438 248 K HN 1.749 nan 8.250 nan 0.000 0.464 249 G N 1.235 110.009 108.800 -0.045 0.000 2.575 249 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.267 249 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.267 249 G C 0.414 175.208 174.900 -0.177 0.000 1.264 249 G CA 0.662 45.705 45.100 -0.096 0.000 0.935 249 G HN 0.590 nan 8.290 nan 0.000 0.568 250 D N -0.415 119.783 120.400 -0.337 0.000 2.178 250 D HA -0.074 4.566 4.640 -0.001 0.000 0.201 250 D C 2.565 178.463 176.300 -0.671 0.000 0.980 250 D CA 1.444 55.036 54.000 -0.681 0.000 0.842 250 D CB -0.132 39.897 40.800 -1.284 0.000 0.948 250 D HN 0.328 nan 8.370 nan 0.000 0.472 251 L N 1.433 122.431 121.223 -0.374 0.000 2.012 251 L HA -0.165 4.174 4.340 -0.001 0.000 0.210 251 L C 2.154 179.083 176.870 0.098 0.000 1.073 251 L CA 1.853 56.664 54.840 -0.048 0.000 0.748 251 L CB -0.561 41.563 42.059 0.108 0.000 0.891 251 L HN -0.028 nan 8.230 nan 0.000 0.431 252 E N -0.720 119.535 120.200 0.092 0.000 2.058 252 E HA -0.312 4.038 4.350 -0.001 0.000 0.194 252 E C 2.023 178.692 176.600 0.115 0.000 0.997 252 E CA 1.530 58.027 56.400 0.162 0.000 0.801 252 E CB -0.217 29.529 29.700 0.075 0.000 0.746 252 E HN 0.600 nan 8.360 nan 0.000 0.450 253 N N 0.191 118.893 118.700 0.004 0.000 2.166 253 N HA -0.143 4.597 4.740 -0.001 0.000 0.186 253 N C 1.574 177.101 175.510 0.029 0.000 1.019 253 N CA 1.645 54.697 53.050 0.003 0.000 0.856 253 N CB -0.280 38.176 38.487 -0.052 0.000 0.993 253 N HN 0.271 nan 8.380 nan 0.000 0.426 254 A N -0.425 122.394 122.820 -0.002 0.000 1.877 254 A HA -0.079 4.241 4.320 -0.001 0.000 0.216 254 A C 2.027 179.610 177.584 -0.001 0.000 1.186 254 A CA 1.117 53.167 52.037 0.021 0.000 0.620 254 A CB -1.067 17.983 19.000 0.083 0.000 0.822 254 A HN 0.323 nan 8.150 nan 0.000 0.443 255 F N 0.069 120.051 119.950 0.053 0.000 2.134 255 F HA -0.107 4.419 4.527 -0.001 0.000 0.299 255 F C 2.162 177.926 175.800 -0.061 0.000 1.097 255 F CA 1.240 59.246 58.000 0.010 0.000 1.264 255 F CB -0.551 38.483 39.000 0.055 0.000 1.001 255 F HN 0.091 nan 8.300 nan 0.000 0.479 256 L N -0.514 120.801 121.223 0.153 0.000 2.046 256 L HA -0.256 4.084 4.340 -0.001 0.000 0.208 256 L C 2.318 179.203 176.870 0.025 0.000 1.077 256 L CA 1.402 56.273 54.840 0.052 0.000 0.747 256 L CB -0.738 41.355 42.059 0.057 0.000 0.896 256 L HN 0.197 nan 8.230 nan 0.000 0.432 257 N N 0.041 118.764 118.700 0.039 0.000 2.120 257 N HA -0.195 4.545 4.740 -0.001 0.000 0.188 257 N C 1.872 177.254 175.510 -0.213 0.000 1.024 257 N CA 1.217 54.258 53.050 -0.015 0.000 0.852 257 N CB -0.095 38.420 38.487 0.047 0.000 1.003 257 N HN 0.153 nan 8.380 nan 0.000 0.424 258 L N 1.592 122.748 121.223 -0.112 0.000 2.017 258 L HA -0.104 4.236 4.340 -0.001 0.000 0.208 258 L C 2.166 178.987 176.870 -0.082 0.000 1.073 258 L CA 1.361 56.136 54.840 -0.107 0.000 0.745 258 L CB -0.644 41.406 42.059 -0.015 0.000 0.894 258 L HN -0.110 nan 8.230 nan 0.000 0.432 259 V N -0.389 119.484 119.914 -0.068 0.000 2.407 259 V HA -0.325 3.795 4.120 -0.001 0.000 0.248 259 V C 2.576 178.611 176.094 -0.097 0.000 1.055 259 V CA 2.013 64.234 62.300 -0.130 0.000 1.049 259 V CB -0.674 30.925 31.823 -0.372 0.000 0.662 259 V HN 0.573 nan 8.190 nan 0.000 0.455 260 Q N -0.427 119.307 119.800 -0.110 0.000 2.084 260 Q HA -0.222 4.118 4.340 -0.001 0.000 0.202 260 Q C 2.479 178.402 176.000 -0.128 0.000 0.978 260 Q CA 2.168 57.934 55.803 -0.062 0.000 0.844 260 Q CB -0.475 28.302 28.738 0.065 0.000 0.898 260 Q HN 0.882 nan 8.270 nan 0.000 0.426 261 C N -0.277 118.816 119.300 -0.345 0.000 2.422 261 C HA -0.037 4.422 4.460 -0.001 0.000 0.279 261 C C 2.378 177.305 174.990 -0.106 0.000 1.305 261 C CA -0.024 58.787 59.018 -0.345 0.000 1.757 261 C CB -1.136 26.307 27.740 -0.496 0.000 1.962 261 C HN 0.364 nan 8.230 nan 0.000 0.499 262 I N 1.075 121.627 120.570 -0.030 0.000 2.233 262 I HA -0.182 3.987 4.170 -0.001 0.000 0.243 262 I C 3.017 179.184 176.117 0.084 0.000 1.093 262 I CA 1.550 62.886 61.300 0.059 0.000 1.380 262 I CB -0.544 37.567 38.000 0.186 0.000 1.067 262 I HN 0.399 nan 8.210 nan 0.000 0.413 263 Q N 0.116 119.979 119.800 0.106 0.000 2.046 263 Q HA -0.110 4.230 4.340 -0.001 0.000 0.200 263 Q C 0.587 176.628 176.000 0.067 0.000 0.975 263 Q CA 1.014 56.879 55.803 0.103 0.000 0.836 263 Q CB 0.112 28.901 28.738 0.084 0.000 0.896 263 Q HN 0.269 nan 8.270 nan 0.000 0.428 264 N N -0.552 118.182 118.700 0.057 0.000 2.932 264 N HA 0.057 4.796 4.740 -0.001 0.000 0.242 264 N C -0.603 174.964 175.510 0.095 0.000 1.351 264 N CA -0.007 53.086 53.050 0.072 0.000 0.785 264 N CB 0.834 39.362 38.487 0.068 0.000 1.501 264 N HN -0.034 nan 8.380 nan 0.000 0.584 265 K N 2.313 122.773 120.400 0.100 0.000 2.057 265 K HA 0.040 4.360 4.320 -0.001 0.000 0.207 265 K C -1.080 175.686 176.600 0.277 0.000 1.049 265 K CA 1.336 57.705 56.287 0.137 0.000 0.931 265 K CB -0.112 32.483 32.500 0.158 0.000 0.714 265 K HN 0.303 nan 8.250 nan 0.000 0.440 266 P HA -0.167 nan 4.420 nan 0.000 0.216 266 P C 1.187 178.648 177.300 0.268 0.000 1.153 266 P CA 0.877 64.157 63.100 0.300 0.000 0.848 266 P CB 0.058 31.878 31.700 0.199 0.000 0.787 267 L N -1.471 119.866 121.223 0.189 0.000 2.083 267 L HA -0.164 4.175 4.340 -0.001 0.000 0.209 267 L C 2.346 179.309 176.870 0.155 0.000 1.083 267 L CA 1.709 56.637 54.840 0.147 0.000 0.752 267 L CB -1.558 40.553 42.059 0.086 0.000 0.899 267 L HN -0.066 nan 8.230 nan 0.000 0.433 268 Y N -0.485 119.819 120.300 0.006 0.000 2.128 268 Y HA -0.308 4.241 4.550 -0.001 0.000 0.284 268 Y C 2.101 177.961 175.900 -0.067 0.000 1.154 268 Y CA 2.062 60.103 58.100 -0.099 0.000 1.149 268 Y CB -0.683 37.611 38.460 -0.275 0.000 0.976 268 Y HN 0.205 nan 8.280 nan 0.000 0.505 269 F N 0.071 120.037 119.950 0.027 0.000 2.234 269 F HA -0.059 4.468 4.527 -0.001 0.000 0.299 269 F C 2.600 178.414 175.800 0.023 0.000 1.087 269 F CA 1.078 59.043 58.000 -0.058 0.000 1.340 269 F CB -1.207 37.847 39.000 0.090 0.000 1.031 269 F HN 0.187 nan 8.300 nan 0.000 0.500 270 A N -0.102 122.898 122.820 0.300 0.000 1.902 270 A HA -0.177 4.142 4.320 -0.001 0.000 0.217 270 A C 2.016 179.817 177.584 0.363 0.000 1.181 270 A CA 2.017 54.298 52.037 0.407 0.000 0.623 270 A CB -0.747 18.493 19.000 0.399 0.000 0.818 270 A HN 0.244 nan 8.150 nan 0.000 0.443 271 D N -0.576 119.944 120.400 0.200 0.000 2.144 271 D HA -0.094 4.545 4.640 -0.001 0.000 0.200 271 D C 2.156 178.510 176.300 0.091 0.000 0.978 271 D CA 0.760 54.867 54.000 0.178 0.000 0.833 271 D CB -0.269 40.587 40.800 0.094 0.000 0.961 271 D HN 0.225 nan 8.370 nan 0.000 0.470 272 R N 0.404 120.868 120.500 -0.059 0.000 2.092 272 R HA -0.006 4.333 4.340 -0.001 0.000 0.231 272 R C 2.562 178.877 176.300 0.026 0.000 1.119 272 R CA 0.272 56.322 56.100 -0.083 0.000 0.970 272 R CB -0.902 29.263 30.300 -0.225 0.000 0.864 272 R HN 0.303 nan 8.270 nan 0.000 0.440 273 L N -0.459 120.826 121.223 0.105 0.000 2.056 273 L HA -0.200 4.139 4.340 -0.001 0.000 0.207 273 L C 2.488 179.420 176.870 0.103 0.000 1.078 273 L CA 1.332 56.235 54.840 0.105 0.000 0.749 273 L CB -0.615 41.516 42.059 0.119 0.000 0.901 273 L HN 0.087 nan 8.230 nan 0.000 0.433 274 Y N 1.199 121.514 120.300 0.024 0.000 2.128 274 Y HA -0.316 4.234 4.550 -0.001 0.000 0.284 274 Y C 2.286 178.094 175.900 -0.155 0.000 1.154 274 Y CA 1.871 59.816 58.100 -0.257 0.000 1.149 274 Y CB -0.331 37.577 38.460 -0.921 0.000 0.976 274 Y HN 0.224 nan 8.280 nan 0.000 0.505 275 D N -0.522 119.782 120.400 -0.160 0.000 2.182 275 D HA -0.178 4.461 4.640 -0.001 0.000 0.201 275 D C 2.421 178.621 176.300 -0.167 0.000 0.986 275 D CA 1.703 55.593 54.000 -0.183 0.000 0.847 275 D CB -0.545 40.238 40.800 -0.027 0.000 0.942 275 D HN 0.513 nan 8.370 nan 0.000 0.467 276 S N -0.866 114.773 115.700 -0.101 0.000 2.481 276 S HA -0.038 4.431 4.470 -0.001 0.000 0.231 276 S C 1.781 176.335 174.600 -0.077 0.000 0.996 276 S CA 0.580 58.741 58.200 -0.064 0.000 0.942 276 S CB -0.055 63.131 63.200 -0.023 0.000 0.768 276 S HN 0.200 nan 8.310 nan 0.000 0.520 277 M N 0.714 120.244 119.600 -0.117 0.000 2.393 277 M HA 0.235 4.714 4.480 -0.001 0.000 0.270 277 M C 0.381 176.621 176.300 -0.100 0.000 1.127 277 M CA -0.136 55.129 55.300 -0.058 0.000 1.104 277 M CB 0.338 32.986 32.600 0.081 0.000 1.523 277 M HN 0.264 nan 8.290 nan 0.000 0.546 278 K N 2.014 122.229 120.400 -0.309 0.000 2.527 278 K HA 0.345 4.665 4.320 -0.001 0.000 0.278 278 K C 0.568 177.089 176.600 -0.131 0.000 0.981 278 K CA 0.535 56.631 56.287 -0.318 0.000 1.009 278 K CB -0.040 32.049 32.500 -0.686 0.000 0.895 278 K HN 0.232 nan 8.250 nan 0.000 0.493 279 G N 1.660 110.428 108.800 -0.054 0.000 2.697 279 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.240 279 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.240 279 G C -0.881 174.004 174.900 -0.025 0.000 1.346 279 G CA -0.460 44.625 45.100 -0.025 0.000 0.887 279 G HN 0.692 nan 8.290 nan 0.000 0.569 280 K N 1.411 121.802 120.400 -0.015 0.000 2.485 280 K HA 0.457 4.777 4.320 -0.001 0.000 0.277 280 K C 1.273 177.864 176.600 -0.015 0.000 0.990 280 K CA 1.274 57.553 56.287 -0.012 0.000 0.994 280 K CB 0.063 32.560 32.500 -0.005 0.000 0.906 280 K HN 2.391 nan 8.250 nan 0.000 0.488 281 G N 1.910 110.704 108.800 -0.011 0.000 2.752 281 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.234 281 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.234 281 G C -0.877 174.013 174.900 -0.017 0.000 1.367 281 G CA -0.252 44.844 45.100 -0.006 0.000 0.879 281 G HN 0.573 nan 8.290 nan 0.000 0.563 282 T N -0.013 114.532 114.554 -0.015 0.000 2.993 282 T HA 0.593 4.942 4.350 -0.001 0.000 0.312 282 T C -0.312 174.371 174.700 -0.028 0.000 1.115 282 T CA -0.822 61.261 62.100 -0.028 0.000 1.027 282 T CB 1.884 70.733 68.868 -0.032 0.000 1.116 282 T HN 0.635 nan 8.240 nan 0.000 0.464 283 R N 2.310 122.794 120.500 -0.027 0.000 2.870 283 R HA 0.294 4.634 4.340 -0.001 0.000 0.254 283 R C 0.947 177.239 176.300 -0.013 0.000 1.392 283 R CA -0.499 55.592 56.100 -0.015 0.000 1.322 283 R CB -0.539 29.755 30.300 -0.011 0.000 1.205 283 R HN 0.581 nan 8.270 nan 0.000 0.597 284 D N 1.662 122.039 120.400 -0.038 0.000 2.158 284 D HA -0.229 4.410 4.640 -0.001 0.000 0.197 284 D C 0.863 177.176 176.300 0.022 0.000 0.995 284 D CA 1.340 55.312 54.000 -0.047 0.000 0.846 284 D CB 0.395 41.052 40.800 -0.240 0.000 0.941 284 D HN 0.380 nan 8.370 nan 0.000 0.456 285 K N 0.532 120.951 120.400 0.031 0.000 2.063 285 K HA -0.115 4.205 4.320 -0.001 0.000 0.208 285 K C 2.284 178.924 176.600 0.067 0.000 1.048 285 K CA 0.800 57.120 56.287 0.055 0.000 0.928 285 K CB -0.011 32.515 32.500 0.043 0.000 0.713 285 K HN 0.031 nan 8.250 nan 0.000 0.442 286 V N 1.230 121.176 119.914 0.052 0.000 2.346 286 V HA -0.184 3.936 4.120 -0.001 0.000 0.244 286 V C 2.118 178.251 176.094 0.067 0.000 1.037 286 V CA 1.082 63.420 62.300 0.063 0.000 1.029 286 V CB -0.370 31.479 31.823 0.043 0.000 0.663 286 V HN 0.226 nan 8.190 nan 0.000 0.454 287 L N 0.345 121.593 121.223 0.043 0.000 1.989 287 L HA -0.171 4.169 4.340 -0.001 0.000 0.211 287 L C 2.201 179.099 176.870 0.048 0.000 1.071 287 L CA 2.056 56.911 54.840 0.026 0.000 0.749 287 L CB -0.578 41.480 42.059 -0.000 0.000 0.890 287 L HN 0.222 nan 8.230 nan 0.000 0.431 288 I N -0.757 119.868 120.570 0.091 0.000 2.179 288 I HA -0.302 3.868 4.170 -0.001 0.000 0.242 288 I C 2.759 178.966 176.117 0.149 0.000 1.088 288 I CA 1.587 62.963 61.300 0.127 0.000 1.357 288 I CB -0.416 37.686 38.000 0.171 0.000 1.051 288 I HN 0.331 nan 8.210 nan 0.000 0.409 289 R N 1.414 122.029 120.500 0.192 0.000 2.081 289 R HA -0.168 4.172 4.340 -0.001 0.000 0.235 289 R C 2.293 178.707 176.300 0.191 0.000 1.131 289 R CA 1.601 57.871 56.100 0.283 0.000 0.960 289 R CB -0.202 30.209 30.300 0.186 0.000 0.856 289 R HN 0.316 nan 8.270 nan 0.000 0.436 290 I N 0.394 121.023 120.570 0.099 0.000 2.252 290 I HA -0.272 3.898 4.170 -0.001 0.000 0.245 290 I C 2.175 178.255 176.117 -0.062 0.000 1.102 290 I CA 0.857 62.155 61.300 -0.005 0.000 1.385 290 I CB -0.171 37.852 38.000 0.038 0.000 1.064 290 I HN 0.231 nan 8.210 nan 0.000 0.414 291 M N -0.007 119.578 119.600 -0.026 0.000 2.159 291 M HA -0.125 4.354 4.480 -0.001 0.000 0.263 291 M C 2.436 178.700 176.300 -0.060 0.000 1.063 291 M CA 1.521 56.789 55.300 -0.053 0.000 1.110 291 M CB -1.160 31.410 32.600 -0.050 0.000 1.374 291 M HN 0.097 nan 8.290 nan 0.000 0.411 292 V N 0.491 120.376 119.914 -0.049 0.000 2.270 292 V HA -0.207 3.913 4.120 -0.001 0.000 0.245 292 V C 2.557 178.583 176.094 -0.113 0.000 1.043 292 V CA 2.051 64.270 62.300 -0.135 0.000 1.014 292 V CB -1.016 30.616 31.823 -0.319 0.000 0.645 292 V HN 0.594 nan 8.190 nan 0.000 0.447 293 S N 0.089 115.787 115.700 -0.003 0.000 2.453 293 S HA -0.086 4.383 4.470 -0.001 0.000 0.231 293 S C 1.798 176.350 174.600 -0.080 0.000 1.005 293 S CA 0.637 58.855 58.200 0.029 0.000 0.949 293 S CB -0.151 63.138 63.200 0.147 0.000 0.774 293 S HN 0.482 nan 8.310 nan 0.000 0.510 294 R N 1.309 121.715 120.500 -0.157 0.000 2.397 294 R HA 0.306 4.646 4.340 -0.001 0.000 0.241 294 R C 2.256 178.489 176.300 -0.112 0.000 0.914 294 R CA 0.798 56.779 56.100 -0.199 0.000 1.071 294 R CB -0.960 29.107 30.300 -0.389 0.000 1.116 294 R HN 0.678 nan 8.270 nan 0.000 0.524 295 S N 1.203 116.851 115.700 -0.087 0.000 2.392 295 S HA -0.168 4.301 4.470 -0.001 0.000 0.232 295 S C 1.282 175.857 174.600 -0.041 0.000 1.041 295 S CA 1.266 59.432 58.200 -0.056 0.000 1.026 295 S CB -0.109 63.057 63.200 -0.055 0.000 0.845 295 S HN 0.380 nan 8.310 nan 0.000 0.465 296 E N 0.023 120.197 120.200 -0.045 0.000 2.499 296 E HA 0.300 4.650 4.350 -0.001 0.000 0.199 296 E C 0.657 177.243 176.600 -0.023 0.000 1.016 296 E CA -0.089 56.291 56.400 -0.033 0.000 0.933 296 E CB 0.747 30.423 29.700 -0.039 0.000 1.050 296 E HN 0.423 nan 8.360 nan 0.000 0.462 297 V N 1.078 120.976 119.914 -0.026 0.000 2.939 297 V HA -0.015 4.104 4.120 -0.001 0.000 0.228 297 V C 0.632 176.731 176.094 0.008 0.000 1.162 297 V CA 1.035 63.329 62.300 -0.010 0.000 1.222 297 V CB 0.381 32.193 31.823 -0.018 0.000 1.053 297 V HN 0.259 nan 8.190 nan 0.000 0.504 298 D N -1.686 118.716 120.400 0.003 0.000 2.822 298 D HA 0.117 4.757 4.640 -0.001 0.000 0.327 298 D C 1.027 177.348 176.300 0.036 0.000 1.577 298 D CA -0.296 53.726 54.000 0.036 0.000 0.785 298 D CB 0.080 40.928 40.800 0.081 0.000 1.199 298 D HN 0.201 nan 8.370 nan 0.000 0.443 299 M N 0.547 120.152 119.600 0.009 0.000 2.149 299 M HA -0.053 4.427 4.480 -0.001 0.000 0.261 299 M C 1.513 177.837 176.300 0.041 0.000 1.064 299 M CA 1.245 56.553 55.300 0.013 0.000 1.102 299 M CB -0.334 32.264 32.600 -0.004 0.000 1.369 299 M HN 0.290 nan 8.290 nan 0.000 0.408 300 L N -0.092 121.156 121.223 0.042 0.000 2.046 300 L HA -0.249 4.091 4.340 -0.001 0.000 0.208 300 L C 1.916 178.827 176.870 0.068 0.000 1.077 300 L CA 2.032 56.902 54.840 0.051 0.000 0.747 300 L CB -0.892 41.191 42.059 0.041 0.000 0.896 300 L HN 0.393 nan 8.230 nan 0.000 0.432 301 K N -0.289 120.155 120.400 0.075 0.000 2.057 301 K HA -0.112 4.207 4.320 -0.001 0.000 0.206 301 K C 2.095 178.769 176.600 0.123 0.000 1.050 301 K CA 1.290 57.633 56.287 0.092 0.000 0.935 301 K CB -0.065 32.492 32.500 0.096 0.000 0.715 301 K HN 0.331 nan 8.250 nan 0.000 0.439 302 I N 0.943 121.594 120.570 0.135 0.000 2.208 302 I HA -0.303 3.867 4.170 -0.001 0.000 0.245 302 I C 2.421 178.651 176.117 0.189 0.000 1.097 302 I CA 1.345 62.752 61.300 0.179 0.000 1.363 302 I CB -0.216 37.875 38.000 0.152 0.000 1.051 302 I HN 0.137 nan 8.210 nan 0.000 0.413 303 R N -0.001 120.579 120.500 0.133 0.000 2.081 303 R HA -0.167 4.172 4.340 -0.001 0.000 0.235 303 R C 2.589 178.997 176.300 0.181 0.000 1.131 303 R CA 1.718 57.901 56.100 0.138 0.000 0.960 303 R CB -0.448 29.904 30.300 0.087 0.000 0.856 303 R HN 0.258 nan 8.270 nan 0.000 0.436 304 S N 0.537 116.317 115.700 0.134 0.000 2.356 304 S HA -0.156 4.314 4.470 -0.001 0.000 0.223 304 S C 1.757 176.426 174.600 0.116 0.000 1.032 304 S CA 1.225 59.491 58.200 0.110 0.000 1.005 304 S CB -0.049 63.198 63.200 0.078 0.000 0.867 304 S HN 0.247 nan 8.310 nan 0.000 0.449 305 E N 0.001 120.279 120.200 0.130 0.000 2.106 305 E HA -0.101 4.248 4.350 -0.001 0.000 0.192 305 E C 1.753 178.417 176.600 0.106 0.000 0.984 305 E CA 0.793 57.251 56.400 0.096 0.000 0.806 305 E CB -0.461 29.305 29.700 0.111 0.000 0.750 305 E HN 0.688 nan 8.360 nan 0.000 0.458 306 F N 2.229 122.227 119.950 0.080 0.000 2.075 306 F HA -0.238 4.288 4.527 -0.001 0.000 0.297 306 F C 2.520 178.387 175.800 0.113 0.000 1.113 306 F CA 1.775 59.865 58.000 0.150 0.000 1.218 306 F CB 0.036 39.126 39.000 0.150 0.000 0.984 306 F HN -0.108 nan 8.300 nan 0.000 0.472 307 K N 0.827 121.434 120.400 0.345 0.000 2.032 307 K HA -0.227 4.092 4.320 -0.001 0.000 0.209 307 K C 2.309 178.930 176.600 0.035 0.000 1.048 307 K CA 1.808 58.222 56.287 0.212 0.000 0.927 307 K CB -0.557 32.048 32.500 0.175 0.000 0.712 307 K HN 0.226 nan 8.250 nan 0.000 0.441 308 R N 0.272 120.770 120.500 -0.003 0.000 2.091 308 R HA -0.167 4.172 4.340 -0.001 0.000 0.238 308 R C 2.185 178.376 176.300 -0.182 0.000 1.136 308 R CA 2.131 58.189 56.100 -0.070 0.000 0.959 308 R CB -0.166 30.102 30.300 -0.053 0.000 0.856 308 R HN 0.231 nan 8.270 nan 0.000 0.437 309 K N -1.233 118.968 120.400 -0.332 0.000 2.166 309 K HA -0.066 4.254 4.320 -0.001 0.000 0.201 309 K C 0.781 176.883 176.600 -0.830 0.000 1.052 309 K CA 0.785 56.692 56.287 -0.632 0.000 0.969 309 K CB 0.248 32.204 32.500 -0.906 0.000 0.761 309 K HN 0.189 nan 8.250 nan 0.000 0.459 310 Y N -0.555 119.491 120.300 -0.423 0.000 2.458 310 Y HA 0.284 4.834 4.550 -0.001 0.000 0.256 310 Y C 1.408 177.211 175.900 -0.163 0.000 1.159 310 Y CA 0.180 58.020 58.100 -0.434 0.000 1.261 310 Y CB 1.002 38.946 38.460 -0.858 0.000 1.119 310 Y HN 0.343 nan 8.280 nan 0.000 0.524 311 G N -0.168 108.623 108.800 -0.015 0.000 2.990 311 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.225 311 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.225 311 G C 0.652 175.596 174.900 0.073 0.000 1.304 311 G CA 0.247 45.360 45.100 0.023 0.000 0.816 311 G HN 0.132 nan 8.290 nan 0.000 0.528 312 K N 1.782 122.286 120.400 0.172 0.000 2.098 312 K HA 0.591 4.910 4.320 -0.001 0.000 0.257 312 K C 0.907 177.767 176.600 0.432 0.000 0.999 312 K CA 0.277 56.671 56.287 0.177 0.000 0.924 312 K CB 1.358 33.934 32.500 0.127 0.000 1.028 312 K HN 0.742 nan 8.250 nan 0.000 0.466 313 S N 0.402 116.325 115.700 0.371 0.000 2.614 313 S HA 0.078 4.547 4.470 -0.001 0.000 0.265 313 S C 1.214 176.026 174.600 0.354 0.000 1.303 313 S CA -0.656 57.769 58.200 0.376 0.000 1.000 313 S CB 0.625 63.980 63.200 0.259 0.000 0.935 313 S HN 0.539 nan 8.310 nan 0.000 0.551 314 L N 1.115 122.325 121.223 -0.021 0.000 2.083 314 L HA 0.007 4.346 4.340 -0.001 0.000 0.209 314 L C 2.095 178.916 176.870 -0.082 0.000 1.083 314 L CA 1.724 56.241 54.840 -0.539 0.000 0.752 314 L CB -1.359 40.361 42.059 -0.565 0.000 0.899 314 L HN 0.889 nan 8.230 nan 0.000 0.433 315 Y N -1.241 119.034 120.300 -0.043 0.000 2.128 315 Y HA -0.387 4.162 4.550 -0.001 0.000 0.284 315 Y C 2.575 178.501 175.900 0.042 0.000 1.154 315 Y CA 2.384 60.475 58.100 -0.015 0.000 1.149 315 Y CB -0.512 37.953 38.460 0.009 0.000 0.976 315 Y HN 0.396 nan 8.280 nan 0.000 0.505 316 Y N -0.749 119.709 120.300 0.262 0.000 2.128 316 Y HA -0.355 4.195 4.550 -0.001 0.000 0.284 316 Y C 2.075 178.021 175.900 0.077 0.000 1.154 316 Y CA 2.046 60.254 58.100 0.181 0.000 1.149 316 Y CB -1.042 37.539 38.460 0.202 0.000 0.976 316 Y HN 0.242 nan 8.280 nan 0.000 0.505 317 Y N -0.202 120.226 120.300 0.213 0.000 2.181 317 Y HA -0.260 4.290 4.550 -0.001 0.000 0.288 317 Y C 2.445 178.274 175.900 -0.118 0.000 1.146 317 Y CA 1.977 60.133 58.100 0.093 0.000 1.164 317 Y CB -0.302 38.257 38.460 0.165 0.000 0.982 317 Y HN 0.104 nan 8.280 nan 0.000 0.515 318 I N -0.318 120.221 120.570 -0.052 0.000 2.179 318 I HA -0.361 3.809 4.170 -0.001 0.000 0.242 318 I C 2.544 178.492 176.117 -0.282 0.000 1.088 318 I CA 1.561 62.737 61.300 -0.206 0.000 1.357 318 I CB -0.470 37.351 38.000 -0.299 0.000 1.051 318 I HN 0.306 nan 8.210 nan 0.000 0.409 319 Q N 0.492 120.100 119.800 -0.320 0.000 2.135 319 Q HA -0.251 4.089 4.340 -0.001 0.000 0.204 319 Q C 2.174 177.998 176.000 -0.295 0.000 0.981 319 Q CA 1.438 57.049 55.803 -0.321 0.000 0.856 319 Q CB 0.123 28.695 28.738 -0.276 0.000 0.902 319 Q HN 0.486 nan 8.270 nan 0.000 0.425 320 Q N -0.145 119.441 119.800 -0.356 0.000 2.331 320 Q HA -0.072 4.268 4.340 -0.001 0.000 0.203 320 Q C 0.687 176.558 176.000 -0.215 0.000 0.944 320 Q CA 1.023 56.625 55.803 -0.334 0.000 0.892 320 Q CB 0.232 28.676 28.738 -0.490 0.000 0.983 320 Q HN 0.398 nan 8.270 nan 0.000 0.482 321 D N 0.265 120.555 120.400 -0.183 0.000 2.367 321 D HA -0.010 4.629 4.640 -0.001 0.000 0.207 321 D C 0.067 176.304 176.300 -0.105 0.000 1.034 321 D CA 0.398 54.326 54.000 -0.119 0.000 0.861 321 D CB 0.641 41.394 40.800 -0.078 0.000 0.943 321 D HN 0.216 nan 8.370 nan 0.000 0.515 322 T N -3.248 111.214 114.554 -0.154 0.000 2.865 322 T HA 0.647 4.997 4.350 -0.001 0.000 0.294 322 T C -0.524 174.115 174.700 -0.101 0.000 1.119 322 T CA -1.006 61.017 62.100 -0.129 0.000 1.007 322 T CB 2.752 71.389 68.868 -0.385 0.000 1.225 322 T HN -0.252 nan 8.240 nan 0.000 0.515 323 K N -0.311 120.087 120.400 -0.004 0.000 2.433 323 K HA 0.706 5.025 4.320 -0.001 0.000 0.252 323 K C 0.645 177.267 176.600 0.037 0.000 1.015 323 K CA -0.629 55.656 56.287 -0.002 0.000 0.860 323 K CB 1.697 34.211 32.500 0.023 0.000 1.359 323 K HN 1.181 nan 8.250 nan 0.000 0.452 324 G N 1.371 110.178 108.800 0.012 0.000 2.574 324 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.282 324 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.282 324 G C 0.226 175.145 174.900 0.032 0.000 1.257 324 G CA 0.644 45.761 45.100 0.029 0.000 0.956 324 G HN 0.741 nan 8.290 nan 0.000 0.560 325 D N -0.855 119.584 120.400 0.065 0.000 2.219 325 D HA -0.040 4.599 4.640 -0.001 0.000 0.205 325 D C 1.880 178.254 176.300 0.123 0.000 0.970 325 D CA 1.754 55.799 54.000 0.076 0.000 0.851 325 D CB -0.154 40.691 40.800 0.075 0.000 0.943 325 D HN 0.428 nan 8.370 nan 0.000 0.488 326 Y N 1.873 122.177 120.300 0.006 0.000 2.163 326 Y HA -0.186 4.363 4.550 -0.001 0.000 0.288 326 Y C 2.323 178.205 175.900 -0.029 0.000 1.136 326 Y CA 1.637 59.744 58.100 0.012 0.000 1.147 326 Y CB -0.569 37.921 38.460 0.050 0.000 0.987 326 Y HN -0.074 nan 8.280 nan 0.000 0.509 327 Q N 0.645 120.330 119.800 -0.191 0.000 2.061 327 Q HA -0.275 4.065 4.340 -0.001 0.000 0.204 327 Q C 2.438 178.277 176.000 -0.268 0.000 0.984 327 Q CA 2.266 57.868 55.803 -0.334 0.000 0.846 327 Q CB -0.299 28.301 28.738 -0.231 0.000 0.902 327 Q HN 0.550 nan 8.270 nan 0.000 0.421 328 K N -0.258 120.050 120.400 -0.153 0.000 2.044 328 K HA -0.205 4.115 4.320 -0.001 0.000 0.210 328 K C 1.981 178.534 176.600 -0.078 0.000 1.049 328 K CA 1.387 57.584 56.287 -0.149 0.000 0.927 328 K CB -0.269 32.209 32.500 -0.038 0.000 0.713 328 K HN 0.278 nan 8.250 nan 0.000 0.443 329 A N 1.388 124.222 122.820 0.024 0.000 1.877 329 A HA -0.144 4.176 4.320 -0.001 0.000 0.216 329 A C 2.174 179.765 177.584 0.012 0.000 1.186 329 A CA 1.465 53.559 52.037 0.095 0.000 0.620 329 A CB -0.660 18.404 19.000 0.106 0.000 0.822 329 A HN 0.341 nan 8.150 nan 0.000 0.443 330 L N -0.681 120.466 121.223 -0.127 0.000 2.083 330 L HA -0.156 4.184 4.340 -0.001 0.000 0.209 330 L C 2.507 179.258 176.870 -0.198 0.000 1.083 330 L CA 0.911 55.641 54.840 -0.184 0.000 0.752 330 L CB -0.533 41.324 42.059 -0.338 0.000 0.899 330 L HN 0.373 nan 8.230 nan 0.000 0.433 331 L N -1.861 119.185 121.223 -0.295 0.000 2.141 331 L HA -0.226 4.113 4.340 -0.001 0.000 0.209 331 L C 2.544 179.332 176.870 -0.137 0.000 1.094 331 L CA 1.090 55.687 54.840 -0.406 0.000 0.763 331 L CB -0.523 41.130 42.059 -0.678 0.000 0.908 331 L HN 0.187 nan 8.230 nan 0.000 0.437 332 Y N 0.075 120.335 120.300 -0.067 0.000 2.242 332 Y HA -0.156 4.393 4.550 -0.001 0.000 0.291 332 Y C 2.382 178.270 175.900 -0.019 0.000 1.137 332 Y CA 0.959 59.053 58.100 -0.010 0.000 1.181 332 Y CB -0.369 38.083 38.460 -0.014 0.000 0.989 332 Y HN 0.047 nan 8.280 nan 0.000 0.527 333 L N -1.856 119.434 121.223 0.111 0.000 2.141 333 L HA -0.247 4.093 4.340 -0.001 0.000 0.209 333 L C 2.614 179.495 176.870 0.018 0.000 1.094 333 L CA 0.991 55.852 54.840 0.035 0.000 0.763 333 L CB -0.716 41.337 42.059 -0.012 0.000 0.908 333 L HN 0.335 nan 8.230 nan 0.000 0.437 334 C N 0.412 119.716 119.300 0.007 0.000 2.425 334 C HA -0.015 4.444 4.460 -0.001 0.000 0.277 334 C C 2.093 177.129 174.990 0.076 0.000 1.280 334 C CA 0.990 60.018 59.018 0.016 0.000 1.744 334 C CB -1.271 26.469 27.740 -0.001 0.000 1.989 334 C HN 0.828 nan 8.230 nan 0.000 0.491 335 G N -0.679 108.193 108.800 0.119 0.000 2.143 335 G HA2 0.245 4.204 3.960 -0.001 0.000 0.249 335 G HA3 0.245 4.204 3.960 -0.001 0.000 0.249 335 G C 0.730 175.702 174.900 0.120 0.000 0.981 335 G CA 0.561 45.733 45.100 0.119 0.000 0.665 335 G HN 2.063 nan 8.290 nan 0.000 0.528 336 G N -1.332 107.574 108.800 0.177 0.000 2.340 336 G HA2 0.490 4.450 3.960 -0.001 0.000 0.527 336 G HA3 0.490 4.450 3.960 -0.001 0.000 0.527 336 G C -1.048 173.844 174.900 -0.013 0.000 1.381 336 G CA 0.431 45.560 45.100 0.048 0.000 1.001 336 G HN 0.954 nan 8.290 nan 0.000 0.626 337 D N -0.439 119.781 120.400 -0.300 0.000 2.388 337 D HA 0.660 5.299 4.640 -0.001 0.000 0.254 337 D C -0.174 176.081 176.300 -0.076 0.000 1.111 337 D CA -0.199 53.632 54.000 -0.280 0.000 0.993 337 D CB 1.209 41.679 40.800 -0.551 0.000 1.118 337 D HN 0.334 nan 8.370 nan 0.000 0.502 338 D N 0.000 120.400 120.400 0.001 0.000 6.856 338 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 338 D CA 0.000 54.018 54.000 0.029 0.000 0.868 338 D CB 0.000 40.844 40.800 0.074 0.000 0.688 338 D HN 0.000 nan 8.370 nan 0.000 0.683