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 3kt0_1_A DATA FIRST_RESID 45 DATA SEQUENCE IDYDKLIKQF GTKPVNEETL KRFKQVTGRE PHHFLRKGLF FSERDFTKIL DATA SEQUENCE DLYEQGKPFF LYTGRGPSSD SMHLGHMIPF VFTKWLQEVF DVPLVIELTD DATA SEQUENCE DEKFLFKHKL TINDVKNFAR ENAKDIIAVG FDPKNTFIFS DLQYMGGAFY DATA SEQUENCE ETVVRVSRQI TGSTAKAVFG FNDSDCIGKF HFASIQIATA FPSSFPNVLG DATA SEQUENCE LPDKTPCLIP CAIDQDPYFR VCRDVADKLK YSKPALLHSR FFPALQGXXX DATA SEQUENCE XXXXXDDTTA IFMTDTPKQI QKKINKYAFS GGQVSADLHR ELGGNPDVDV DATA SEQUENCE AYQYLSFFKD DDVFLKECYD KYKSGELLSG EMKKLCIETL QEFVKAFQER DATA SEQUENCE RAQVDEETLD KFMVPHKLVW GEKERLVAPK P 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 45 I HA 0.000 nan 4.170 nan 0.000 0.288 45 I C 0.000 175.871 176.117 -0.410 0.000 1.063 45 I CA 0.000 61.112 61.300 -0.314 0.000 1.566 45 I CB 0.000 37.723 38.000 -0.461 0.000 1.214 46 D N 5.419 125.633 120.400 -0.310 0.000 2.380 46 D HA 0.267 4.906 4.640 -0.001 0.000 0.230 46 D C 0.337 176.475 176.300 -0.270 0.000 1.154 46 D CA 0.071 53.938 54.000 -0.221 0.000 0.859 46 D CB 0.708 41.441 40.800 -0.112 0.000 1.045 46 D HN 0.335 nan 8.370 nan 0.000 0.495 47 Y N 1.717 121.939 120.300 -0.130 0.000 2.475 47 Y HA -0.043 4.506 4.550 -0.001 0.000 0.289 47 Y C 1.879 177.737 175.900 -0.070 0.000 1.121 47 Y CA 0.344 58.309 58.100 -0.225 0.000 1.257 47 Y CB 0.223 38.285 38.460 -0.665 0.000 1.026 47 Y HN 0.388 nan 8.280 nan 0.000 0.555 48 D N 0.226 120.673 120.400 0.080 0.000 2.117 48 D HA -0.170 4.470 4.640 -0.001 0.000 0.197 48 D C 2.028 178.370 176.300 0.071 0.000 0.987 48 D CA 1.218 55.271 54.000 0.087 0.000 0.829 48 D CB -0.102 40.727 40.800 0.050 0.000 0.961 48 D HN 0.182 nan 8.370 nan 0.000 0.460 49 K N 0.658 121.071 120.400 0.022 0.000 2.063 49 K HA -0.068 4.252 4.320 -0.001 0.000 0.208 49 K C 2.229 178.826 176.600 -0.006 0.000 1.048 49 K CA 0.722 57.002 56.287 -0.011 0.000 0.928 49 K CB -0.241 32.228 32.500 -0.051 0.000 0.713 49 K HN 0.080 nan 8.250 nan 0.000 0.442 50 L N 0.164 121.419 121.223 0.053 0.000 2.027 50 L HA -0.159 4.180 4.340 -0.001 0.000 0.206 50 L C 2.345 179.354 176.870 0.232 0.000 1.074 50 L CA 1.224 56.143 54.840 0.132 0.000 0.745 50 L CB -0.480 41.787 42.059 0.347 0.000 0.898 50 L HN 0.216 nan 8.230 nan 0.000 0.433 51 I N 0.158 120.900 120.570 0.287 0.000 2.145 51 I HA -0.382 3.787 4.170 -0.001 0.000 0.244 51 I C 2.621 178.817 176.117 0.131 0.000 1.075 51 I CA 1.695 63.132 61.300 0.228 0.000 1.332 51 I CB -0.273 37.868 38.000 0.236 0.000 1.033 51 I HN 0.260 nan 8.210 nan 0.000 0.410 52 K N 0.083 120.530 120.400 0.078 0.000 2.057 52 K HA -0.169 4.150 4.320 -0.001 0.000 0.206 52 K C 2.151 178.744 176.600 -0.011 0.000 1.050 52 K CA 1.175 57.483 56.287 0.034 0.000 0.935 52 K CB -0.185 32.326 32.500 0.018 0.000 0.715 52 K HN 0.424 nan 8.250 nan 0.000 0.439 53 Q N -0.257 119.490 119.800 -0.089 0.000 2.084 53 Q HA -0.107 4.233 4.340 -0.001 0.000 0.202 53 Q C 1.725 177.576 176.000 -0.248 0.000 0.978 53 Q CA 1.370 57.035 55.803 -0.230 0.000 0.844 53 Q CB -0.025 28.468 28.738 -0.409 0.000 0.898 53 Q HN 0.255 nan 8.270 nan 0.000 0.426 54 F N -0.713 119.249 119.950 0.021 0.000 2.664 54 F HA 0.203 4.730 4.527 -0.000 0.000 0.296 54 F C 1.466 177.268 175.800 0.003 0.000 1.125 54 F CA 0.775 58.777 58.000 0.004 0.000 1.444 54 F CB 0.120 39.097 39.000 -0.039 0.000 1.114 54 F HN 0.136 nan 8.300 nan 0.000 0.576 55 G N 1.393 110.284 108.800 0.152 0.000 2.212 55 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.255 55 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.255 55 G C 0.337 175.298 174.900 0.102 0.000 1.062 55 G CA 0.356 45.519 45.100 0.105 0.000 0.815 55 G HN 0.529 nan 8.290 nan 0.000 0.497 56 T N -2.894 111.716 114.554 0.093 0.000 2.849 56 T HA 0.674 5.023 4.350 -0.001 0.000 0.276 56 T C 0.204 174.949 174.700 0.075 0.000 0.971 56 T CA -0.248 61.892 62.100 0.065 0.000 0.949 56 T CB 2.164 70.996 68.868 -0.059 0.000 1.093 56 T HN 0.440 nan 8.240 nan 0.000 0.545 57 K N 1.906 122.355 120.400 0.081 0.000 2.293 57 K HA 0.394 4.714 4.320 -0.001 0.000 0.267 57 K C -2.557 174.084 176.600 0.068 0.000 1.010 57 K CA -2.600 53.735 56.287 0.080 0.000 0.875 57 K CB 0.882 33.436 32.500 0.089 0.000 1.106 57 K HN 0.391 nan 8.250 nan 0.000 0.450 58 P HA -0.052 nan 4.420 nan 0.000 0.268 58 P C -0.469 176.876 177.300 0.074 0.000 1.205 58 P CA -0.288 62.866 63.100 0.090 0.000 0.771 58 P CB 0.761 32.529 31.700 0.114 0.000 0.858 59 V N 4.437 124.385 119.914 0.057 0.000 2.455 59 V HA 0.159 4.279 4.120 -0.001 0.000 0.273 59 V C 0.864 177.003 176.094 0.075 0.000 1.045 59 V CA 0.278 62.609 62.300 0.052 0.000 0.976 59 V CB -0.017 31.805 31.823 -0.001 0.000 0.993 59 V HN 0.771 nan 8.190 nan 0.000 0.475 60 N N 3.373 122.124 118.700 0.084 0.000 3.229 60 N HA 0.316 5.055 4.740 -0.001 0.000 0.315 60 N C 0.630 176.190 175.510 0.084 0.000 1.520 60 N CA -0.845 52.252 53.050 0.079 0.000 0.769 60 N CB 0.637 39.170 38.487 0.077 0.000 1.766 60 N HN 0.152 nan 8.380 nan 0.000 0.618 61 E N -0.229 120.015 120.200 0.074 0.000 2.118 61 E HA -0.192 4.158 4.350 -0.001 0.000 0.195 61 E C 1.072 177.729 176.600 0.096 0.000 0.992 61 E CA 1.191 57.638 56.400 0.078 0.000 0.804 61 E CB -0.093 29.645 29.700 0.063 0.000 0.741 61 E HN 0.717 nan 8.360 nan 0.000 0.458 62 E N -0.028 120.229 120.200 0.095 0.000 2.051 62 E HA -0.120 4.230 4.350 -0.001 0.000 0.192 62 E C 1.919 178.604 176.600 0.142 0.000 0.991 62 E CA 1.983 58.446 56.400 0.105 0.000 0.799 62 E CB -0.360 29.394 29.700 0.090 0.000 0.748 62 E HN 0.148 nan 8.360 nan 0.000 0.449 63 T N 1.246 115.897 114.554 0.161 0.000 2.665 63 T HA -0.175 4.175 4.350 -0.001 0.000 0.268 63 T C 1.889 176.763 174.700 0.290 0.000 1.035 63 T CA 1.683 63.924 62.100 0.235 0.000 1.151 63 T CB -0.350 68.651 68.868 0.222 0.000 0.862 63 T HN 0.142 nan 8.240 nan 0.000 0.438 64 L N 0.723 122.078 121.223 0.220 0.000 2.093 64 L HA -0.041 4.299 4.340 -0.001 0.000 0.208 64 L C 2.774 179.804 176.870 0.267 0.000 1.085 64 L CA 1.258 56.240 54.840 0.236 0.000 0.755 64 L CB -0.615 41.528 42.059 0.138 0.000 0.904 64 L HN 0.252 nan 8.230 nan 0.000 0.435 65 K N 0.888 121.404 120.400 0.192 0.000 2.009 65 K HA -0.242 4.077 4.320 -0.001 0.000 0.210 65 K C 2.374 179.076 176.600 0.170 0.000 1.049 65 K CA 1.545 57.927 56.287 0.159 0.000 0.929 65 K CB -0.122 32.447 32.500 0.115 0.000 0.714 65 K HN 0.110 nan 8.250 nan 0.000 0.440 66 R N -0.281 120.324 120.500 0.176 0.000 2.096 66 R HA -0.157 4.182 4.340 -0.001 0.000 0.235 66 R C 2.345 178.747 176.300 0.170 0.000 1.127 66 R CA 1.560 57.749 56.100 0.148 0.000 0.968 66 R CB -0.409 29.970 30.300 0.132 0.000 0.861 66 R HN 0.302 nan 8.270 nan 0.000 0.440 67 F N 1.865 121.907 119.950 0.154 0.000 2.091 67 F HA -0.281 4.245 4.527 -0.001 0.000 0.299 67 F C 2.312 178.177 175.800 0.108 0.000 1.103 67 F CA 1.661 59.763 58.000 0.171 0.000 1.228 67 F CB -0.097 39.078 39.000 0.292 0.000 0.984 67 F HN -0.127 nan 8.300 nan 0.000 0.477 68 K N 0.688 121.220 120.400 0.221 0.000 2.026 68 K HA -0.188 4.131 4.320 -0.001 0.000 0.208 68 K C 2.091 178.682 176.600 -0.014 0.000 1.048 68 K CA 1.925 58.277 56.287 0.109 0.000 0.929 68 K CB -0.608 31.998 32.500 0.177 0.000 0.713 68 K HN 0.486 nan 8.250 nan 0.000 0.439 69 Q N -0.146 119.667 119.800 0.021 0.000 2.124 69 Q HA -0.091 4.249 4.340 -0.001 0.000 0.202 69 Q C 2.086 178.081 176.000 -0.009 0.000 0.977 69 Q CA 1.253 57.065 55.803 0.015 0.000 0.850 69 Q CB 0.057 28.818 28.738 0.038 0.000 0.901 69 Q HN 0.056 nan 8.270 nan 0.000 0.429 70 V N 0.588 120.475 119.914 -0.045 0.000 2.488 70 V HA -0.170 3.949 4.120 -0.001 0.000 0.246 70 V C 2.352 178.447 176.094 0.002 0.000 1.046 70 V CA 2.080 64.380 62.300 -0.001 0.000 1.053 70 V CB -0.396 31.433 31.823 0.010 0.000 0.679 70 V HN 0.580 nan 8.190 nan 0.000 0.458 71 T N -3.850 110.534 114.554 -0.284 0.000 3.015 71 T HA 0.311 4.660 4.350 -0.001 0.000 0.250 71 T C 1.630 176.227 174.700 -0.171 0.000 1.057 71 T CA 1.018 62.892 62.100 -0.376 0.000 1.066 71 T CB 0.806 69.078 68.868 -0.993 0.000 0.959 71 T HN 0.892 nan 8.240 nan 0.000 0.488 72 G N 1.989 110.714 108.800 -0.125 0.000 2.159 72 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.256 72 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.256 72 G C 0.095 174.988 174.900 -0.012 0.000 0.977 72 G CA -0.061 45.017 45.100 -0.036 0.000 0.652 72 G HN 0.671 nan 8.290 nan 0.000 0.531 73 R N 0.323 120.800 120.500 -0.038 0.000 2.664 73 R HA 0.492 4.831 4.340 -0.001 0.000 0.286 73 R C -0.187 176.293 176.300 0.301 0.000 0.967 73 R CA -0.914 55.257 56.100 0.117 0.000 0.933 73 R CB 0.994 31.365 30.300 0.117 0.000 1.146 73 R HN 0.207 nan 8.270 nan 0.000 0.468 74 E N 3.403 123.782 120.200 0.298 0.000 2.384 74 E HA 0.124 4.474 4.350 -0.001 0.000 0.266 74 E C -1.959 174.904 176.600 0.437 0.000 1.012 74 E CA -1.815 54.765 56.400 0.300 0.000 0.901 74 E CB 0.115 29.913 29.700 0.163 0.000 0.967 74 E HN 0.229 nan 8.360 nan 0.000 0.435 75 P HA -0.087 nan 4.420 nan 0.000 0.266 75 P C 0.229 177.396 177.300 -0.223 0.000 1.195 75 P CA 0.324 63.421 63.100 -0.005 0.000 0.768 75 P CB 0.398 32.084 31.700 -0.023 0.000 0.838 76 H N 2.711 121.221 119.070 -0.933 0.000 2.948 76 H HA -0.086 4.469 4.556 -0.001 0.000 0.351 76 H C 1.610 176.619 175.328 -0.532 0.000 1.079 76 H CA 0.709 56.049 56.048 -1.179 0.000 1.407 76 H CB 0.637 29.202 29.762 -1.995 0.000 1.373 76 H HN 0.621 nan 8.280 nan 0.000 0.605 77 H N 2.566 121.108 119.070 -0.880 0.000 2.457 77 H HA -0.137 4.419 4.556 -0.001 0.000 0.297 77 H C 1.337 176.620 175.328 -0.075 0.000 1.092 77 H CA 1.341 57.141 56.048 -0.413 0.000 1.309 77 H CB -0.156 29.378 29.762 -0.379 0.000 1.382 77 H HN 0.350 nan 8.280 nan 0.000 0.535 78 F N 1.005 120.657 119.950 -0.497 0.000 2.171 78 F HA -0.063 4.463 4.527 -0.001 0.000 0.300 78 F C 2.201 177.865 175.800 -0.227 0.000 1.090 78 F CA 0.680 58.496 58.000 -0.307 0.000 1.293 78 F CB -0.742 38.088 39.000 -0.283 0.000 1.013 78 F HN 0.239 nan 8.300 nan 0.000 0.486 79 L N -0.612 120.599 121.223 -0.020 0.000 2.072 79 L HA -0.126 4.213 4.340 -0.001 0.000 0.205 79 L C 2.582 179.431 176.870 -0.036 0.000 1.079 79 L CA 0.996 55.801 54.840 -0.059 0.000 0.752 79 L CB -0.515 41.478 42.059 -0.109 0.000 0.906 79 L HN -0.033 nan 8.230 nan 0.000 0.436 80 R N 0.436 120.912 120.500 -0.040 0.000 2.120 80 R HA -0.157 4.182 4.340 -0.001 0.000 0.234 80 R C 1.835 178.135 176.300 -0.001 0.000 1.123 80 R CA 1.181 57.273 56.100 -0.013 0.000 0.975 80 R CB -0.227 30.067 30.300 -0.011 0.000 0.866 80 R HN 0.332 nan 8.270 nan 0.000 0.446 81 K N -0.690 119.716 120.400 0.011 0.000 2.404 81 K HA 0.106 4.425 4.320 -0.001 0.000 0.194 81 K C 0.810 177.398 176.600 -0.020 0.000 1.023 81 K CA 0.478 56.773 56.287 0.015 0.000 1.094 81 K CB 0.856 33.399 32.500 0.072 0.000 0.841 81 K HN 0.352 nan 8.250 nan 0.000 0.523 82 G N 1.202 109.982 108.800 -0.033 0.000 2.148 82 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.254 82 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.254 82 G C 0.748 175.563 174.900 -0.141 0.000 0.981 82 G CA -0.036 45.034 45.100 -0.050 0.000 0.670 82 G HN 0.173 nan 8.290 nan 0.000 0.528 83 L N -1.262 119.834 121.223 -0.212 0.000 2.012 83 L HA 0.130 4.469 4.340 -0.001 0.000 0.210 83 L C 1.355 177.882 176.870 -0.573 0.000 1.073 83 L CA 1.663 56.216 54.840 -0.479 0.000 0.748 83 L CB -0.652 41.002 42.059 -0.675 0.000 0.891 83 L HN 0.305 nan 8.230 nan 0.000 0.431 84 F N -0.209 119.491 119.950 -0.417 0.000 2.361 84 F HA 0.127 4.654 4.527 -0.001 0.000 0.364 84 F C 0.870 176.542 175.800 -0.212 0.000 1.120 84 F CA -0.722 57.035 58.000 -0.405 0.000 1.102 84 F CB 0.747 39.322 39.000 -0.708 0.000 1.183 84 F HN -0.041 nan 8.300 nan 0.000 0.476 85 F N 0.081 119.933 119.950 -0.164 0.000 2.784 85 F HA 0.434 4.961 4.527 -0.001 0.000 0.323 85 F C 0.277 176.056 175.800 -0.036 0.000 1.085 85 F CA -0.174 57.750 58.000 -0.127 0.000 1.196 85 F CB -0.203 38.671 39.000 -0.210 0.000 1.053 85 F HN 0.210 nan 8.300 nan 0.000 0.578 86 S N 0.253 115.567 115.700 -0.644 0.000 2.685 86 S HA 0.833 5.302 4.470 -0.001 0.000 0.282 86 S C -1.204 173.348 174.600 -0.080 0.000 1.159 86 S CA -0.232 57.782 58.200 -0.311 0.000 0.833 86 S CB 2.501 65.462 63.200 -0.398 0.000 1.151 86 S HN 0.460 nan 8.310 nan 0.000 0.485 87 E N -0.222 120.022 120.200 0.072 0.000 2.429 87 E HA 0.646 4.996 4.350 -0.001 0.000 0.280 87 E C -1.655 175.012 176.600 0.111 0.000 1.068 87 E CA -1.063 55.336 56.400 -0.002 0.000 0.837 87 E CB 0.947 30.616 29.700 -0.053 0.000 1.357 87 E HN 0.671 nan 8.360 nan 0.000 0.455 88 R N 0.688 121.215 120.500 0.045 0.000 2.532 88 R HA 0.366 4.705 4.340 -0.001 0.000 0.297 88 R C -1.144 175.185 176.300 0.047 0.000 0.984 88 R CA -0.865 55.281 56.100 0.076 0.000 0.884 88 R CB 1.177 31.533 30.300 0.093 0.000 1.182 88 R HN 0.723 nan 8.270 nan 0.000 0.442 89 D N 1.240 121.676 120.400 0.060 0.000 3.012 89 D HA -0.234 4.405 4.640 -0.001 0.000 0.222 89 D C 0.446 176.765 176.300 0.032 0.000 1.167 89 D CA 0.900 54.917 54.000 0.028 0.000 0.854 89 D CB -0.962 39.835 40.800 -0.005 0.000 1.107 89 D HN 0.506 nan 8.370 nan 0.000 0.421 90 F N 0.870 120.778 119.950 -0.071 0.000 2.269 90 F HA -0.147 4.380 4.527 -0.001 0.000 0.301 90 F C 2.264 178.024 175.800 -0.066 0.000 1.082 90 F CA 1.890 59.844 58.000 -0.077 0.000 1.360 90 F CB -0.172 38.821 39.000 -0.013 0.000 1.041 90 F HN -0.007 nan 8.300 nan 0.000 0.512 91 T N 0.967 115.493 114.554 -0.048 0.000 2.684 91 T HA -0.275 4.074 4.350 -0.001 0.000 0.267 91 T C 1.935 176.519 174.700 -0.193 0.000 1.036 91 T CA 2.110 64.141 62.100 -0.115 0.000 1.148 91 T CB -0.338 68.522 68.868 -0.014 0.000 0.863 91 T HN 0.468 nan 8.240 nan 0.000 0.436 92 K N 0.902 121.206 120.400 -0.161 0.000 2.147 92 K HA -0.045 4.275 4.320 -0.001 0.000 0.205 92 K C 2.048 178.456 176.600 -0.320 0.000 1.049 92 K CA 1.180 57.360 56.287 -0.179 0.000 0.936 92 K CB -0.312 32.120 32.500 -0.114 0.000 0.722 92 K HN 0.207 nan 8.250 nan 0.000 0.446 93 I N 1.964 122.242 120.570 -0.485 0.000 2.179 93 I HA -0.213 3.957 4.170 -0.001 0.000 0.242 93 I C 2.418 178.030 176.117 -0.842 0.000 1.088 93 I CA 1.260 62.032 61.300 -0.879 0.000 1.357 93 I CB -1.006 36.389 38.000 -1.009 0.000 1.051 93 I HN 0.234 nan 8.210 nan 0.000 0.409 94 L N 0.294 121.110 121.223 -0.677 0.000 2.083 94 L HA -0.241 4.098 4.340 -0.001 0.000 0.209 94 L C 2.241 179.006 176.870 -0.175 0.000 1.083 94 L CA 1.275 55.889 54.840 -0.377 0.000 0.752 94 L CB -0.713 41.154 42.059 -0.319 0.000 0.899 94 L HN 0.209 nan 8.230 nan 0.000 0.433 95 D N 0.252 120.542 120.400 -0.184 0.000 2.123 95 D HA -0.175 4.464 4.640 -0.001 0.000 0.196 95 D C 2.372 178.627 176.300 -0.076 0.000 0.992 95 D CA 1.262 55.202 54.000 -0.101 0.000 0.833 95 D CB -0.189 40.555 40.800 -0.094 0.000 0.954 95 D HN 0.262 nan 8.370 nan 0.000 0.455 96 L N -0.636 120.511 121.223 -0.127 0.000 2.056 96 L HA -0.173 4.167 4.340 -0.001 0.000 0.207 96 L C 2.424 179.341 176.870 0.078 0.000 1.078 96 L CA 0.876 55.696 54.840 -0.032 0.000 0.749 96 L CB -0.483 41.549 42.059 -0.045 0.000 0.901 96 L HN 0.055 nan 8.230 nan 0.000 0.433 97 Y N 0.974 121.264 120.300 -0.018 0.000 2.181 97 Y HA -0.311 4.238 4.550 -0.001 0.000 0.288 97 Y C 2.652 178.589 175.900 0.062 0.000 1.146 97 Y CA 2.009 60.188 58.100 0.132 0.000 1.164 97 Y CB -0.075 38.491 38.460 0.176 0.000 0.982 97 Y HN 0.199 nan 8.280 nan 0.000 0.515 98 E N -0.252 119.998 120.200 0.083 0.000 2.110 98 E HA -0.271 4.079 4.350 -0.001 0.000 0.193 98 E C 1.786 178.346 176.600 -0.066 0.000 0.988 98 E CA 1.597 58.004 56.400 0.013 0.000 0.804 98 E CB -0.085 29.633 29.700 0.031 0.000 0.745 98 E HN 0.648 nan 8.360 nan 0.000 0.458 99 Q N -1.245 118.524 119.800 -0.052 0.000 2.403 99 Q HA 0.108 4.447 4.340 -0.001 0.000 0.203 99 Q C 0.892 176.852 176.000 -0.067 0.000 0.932 99 Q CA 0.413 56.188 55.803 -0.048 0.000 0.945 99 Q CB 0.875 29.599 28.738 -0.022 0.000 1.045 99 Q HN 0.447 nan 8.270 nan 0.000 0.511 100 G N 1.562 110.291 108.800 -0.119 0.000 2.147 100 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.244 100 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.244 100 G C -0.163 174.722 174.900 -0.025 0.000 1.005 100 G CA 0.080 45.105 45.100 -0.126 0.000 0.713 100 G HN 0.189 nan 8.290 nan 0.000 0.515 101 K N 0.538 120.957 120.400 0.031 0.000 2.098 101 K HA 0.504 4.824 4.320 -0.001 0.000 0.261 101 K C -2.321 174.387 176.600 0.181 0.000 0.987 101 K CA -1.822 54.519 56.287 0.091 0.000 0.916 101 K CB 1.137 33.683 32.500 0.078 0.000 1.039 101 K HN 0.037 nan 8.250 nan 0.000 0.455 102 P HA 0.193 nan 4.420 nan 0.000 0.277 102 P C -1.098 176.358 177.300 0.260 0.000 1.240 102 P CA -0.238 62.978 63.100 0.194 0.000 0.798 102 P CB 0.358 32.198 31.700 0.234 0.000 0.979 103 F N -0.293 119.658 119.950 0.001 0.000 2.779 103 F HA 0.786 5.313 4.527 -0.000 0.000 0.316 103 F C -1.456 174.315 175.800 -0.048 0.000 1.164 103 F CA -1.425 56.555 58.000 -0.033 0.000 0.924 103 F CB 0.930 39.838 39.000 -0.153 0.000 1.348 103 F HN 0.333 nan 8.300 nan 0.000 0.467 104 F N -0.161 119.714 119.950 -0.125 0.000 2.650 104 F HA 0.896 5.424 4.527 0.000 0.000 0.320 104 F C -2.024 173.729 175.800 -0.079 0.000 1.091 104 F CA -1.590 56.236 58.000 -0.290 0.000 0.962 104 F CB 1.585 40.362 39.000 -0.372 0.000 1.363 104 F HN 0.531 nan 8.300 nan 0.000 0.482 105 L N 1.749 122.936 121.223 -0.061 0.000 2.331 105 L HA 0.507 4.847 4.340 -0.001 0.000 0.275 105 L C -1.414 175.457 176.870 0.002 0.000 1.022 105 L CA -1.102 53.685 54.840 -0.088 0.000 0.812 105 L CB 1.869 43.906 42.059 -0.037 0.000 1.257 105 L HN 0.764 nan 8.230 nan 0.000 0.435 106 Y N 1.047 121.250 120.300 -0.161 0.000 2.425 106 Y HA 0.643 5.193 4.550 -0.001 0.000 0.344 106 Y C -0.422 175.425 175.900 -0.088 0.000 0.969 106 Y CA -0.287 57.767 58.100 -0.076 0.000 1.052 106 Y CB 2.169 40.594 38.460 -0.058 0.000 1.215 106 Y HN 0.580 nan 8.280 nan 0.000 0.451 107 T N 3.013 116.959 114.554 -1.013 0.000 2.812 107 T HA 0.862 5.211 4.350 -0.001 0.000 0.294 107 T C -0.975 173.060 174.700 -1.108 0.000 1.159 107 T CA -0.150 61.380 62.100 -0.949 0.000 1.008 107 T CB 1.547 70.114 68.868 -0.501 0.000 1.289 107 T HN 1.144 nan 8.240 nan 0.000 0.514 108 G N 0.610 109.086 108.800 -0.540 0.000 2.649 108 G HA2 0.693 4.653 3.960 -0.001 0.000 0.290 108 G HA3 0.693 4.653 3.960 -0.001 0.000 0.290 108 G C -1.929 172.950 174.900 -0.035 0.000 1.426 108 G CA -0.726 44.233 45.100 -0.237 0.000 0.794 108 G HN 0.728 nan 8.290 nan 0.000 0.483 109 R N -0.621 119.886 120.500 0.012 0.000 2.566 109 R HA 0.558 4.898 4.340 -0.001 0.000 0.271 109 R C -0.194 176.094 176.300 -0.020 0.000 1.071 109 R CA -0.492 55.620 56.100 0.020 0.000 0.915 109 R CB 1.678 32.038 30.300 0.100 0.000 1.228 109 R HN 1.000 nan 8.270 nan 0.000 0.449 110 G N 4.151 112.913 108.800 -0.063 0.000 2.372 110 G HA2 0.306 4.265 3.960 -0.001 0.000 0.286 110 G HA3 0.306 4.265 3.960 -0.001 0.000 0.286 110 G C -2.384 172.485 174.900 -0.051 0.000 1.153 110 G CA -1.082 43.979 45.100 -0.066 0.000 0.985 110 G HN 0.355 nan 8.290 nan 0.000 0.429 111 P HA 0.179 nan 4.420 nan 0.000 0.276 111 P C 0.016 177.357 177.300 0.068 0.000 1.253 111 P CA -0.181 62.949 63.100 0.050 0.000 0.766 111 P CB 1.132 32.909 31.700 0.127 0.000 0.845 112 S N 0.929 116.582 115.700 -0.078 0.000 2.704 112 S HA 0.398 4.867 4.470 -0.001 0.000 0.305 112 S C 1.254 175.470 174.600 -0.641 0.000 1.107 112 S CA -0.219 57.846 58.200 -0.225 0.000 0.993 112 S CB 1.243 64.342 63.200 -0.168 0.000 1.110 112 S HN 0.337 nan 8.310 nan 0.000 0.534 113 S N -0.174 114.963 115.700 -0.939 0.000 2.436 113 S HA 0.017 4.486 4.470 -0.001 0.000 0.228 113 S C 0.179 174.480 174.600 -0.498 0.000 1.014 113 S CA 0.243 57.763 58.200 -1.132 0.000 0.950 113 S CB -0.663 62.043 63.200 -0.824 0.000 0.784 113 S HN 0.748 nan 8.310 nan 0.000 0.504 114 D N 3.059 123.258 120.400 -0.334 0.000 2.339 114 D HA 0.269 4.909 4.640 -0.001 0.000 0.245 114 D C 0.244 176.439 176.300 -0.175 0.000 1.115 114 D CA 0.177 54.032 54.000 -0.243 0.000 0.917 114 D CB 1.297 41.990 40.800 -0.177 0.000 1.192 114 D HN 0.463 nan 8.370 nan 0.000 0.428 115 S N 0.651 116.242 115.700 -0.181 0.000 2.573 115 S HA 0.052 4.521 4.470 -0.001 0.000 0.277 115 S C 0.521 175.186 174.600 0.107 0.000 1.346 115 S CA -0.727 57.443 58.200 -0.051 0.000 1.034 115 S CB 0.653 63.823 63.200 -0.051 0.000 0.879 115 S HN 0.527 nan 8.310 nan 0.000 0.528 116 M N 2.831 122.527 119.600 0.159 0.000 2.250 116 M HA 0.035 4.514 4.480 -0.001 0.000 0.337 116 M C 0.214 176.725 176.300 0.352 0.000 1.161 116 M CA 0.481 55.946 55.300 0.275 0.000 1.088 116 M CB 0.126 32.817 32.600 0.151 0.000 1.639 116 M HN 0.729 nan 8.290 nan 0.000 0.447 117 H N 3.266 122.385 119.070 0.082 0.000 2.547 117 H HA 0.032 4.587 4.556 -0.001 0.000 0.362 117 H C 0.733 175.861 175.328 -0.333 0.000 1.181 117 H CA -0.804 55.108 56.048 -0.226 0.000 1.376 117 H CB 1.078 30.411 29.762 -0.716 0.000 1.488 117 H HN 0.741 nan 8.280 nan 0.000 0.583 118 L N 2.555 123.627 121.223 -0.252 0.000 2.043 118 L HA -0.122 4.218 4.340 -0.001 0.000 0.212 118 L C 2.353 178.908 176.870 -0.526 0.000 1.075 118 L CA 2.208 56.842 54.840 -0.344 0.000 0.752 118 L CB -0.990 40.846 42.059 -0.373 0.000 0.891 118 L HN 0.867 nan 8.230 nan 0.000 0.432 119 G N -1.947 106.241 108.800 -1.021 0.000 2.450 119 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.220 119 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.220 119 G C 1.331 175.888 174.900 -0.571 0.000 1.130 119 G CA 1.083 45.212 45.100 -1.619 0.000 0.760 119 G HN 0.686 nan 8.290 nan 0.000 0.557 120 H N -0.575 118.363 119.070 -0.220 0.000 2.521 120 H HA 0.058 4.614 4.556 -0.001 0.000 0.286 120 H C 2.536 177.965 175.328 0.169 0.000 1.034 120 H CA 0.488 56.530 56.048 -0.011 0.000 1.278 120 H CB 0.097 29.893 29.762 0.057 0.000 1.386 120 H HN 0.201 nan 8.280 nan 0.000 0.567 121 M N 0.131 119.860 119.600 0.215 0.000 2.229 121 M HA -0.141 4.339 4.480 -0.001 0.000 0.264 121 M C 1.974 178.499 176.300 0.375 0.000 1.063 121 M CA 0.828 56.345 55.300 0.361 0.000 1.114 121 M CB -0.372 32.453 32.600 0.375 0.000 1.387 121 M HN 0.319 nan 8.290 nan 0.000 0.420 122 I N 1.168 121.822 120.570 0.139 0.000 2.091 122 I HA -0.236 3.934 4.170 -0.001 0.000 0.239 122 I C -0.317 175.956 176.117 0.260 0.000 1.061 122 I CA 1.961 63.293 61.300 0.053 0.000 1.317 122 I CB -3.003 34.782 38.000 -0.358 0.000 1.031 122 I HN 0.134 nan 8.210 nan 0.000 0.401 123 P HA -0.169 nan 4.420 nan 0.000 0.218 123 P C 1.991 179.344 177.300 0.088 0.000 1.149 123 P CA 1.647 64.835 63.100 0.147 0.000 0.817 123 P CB -0.223 31.395 31.700 -0.137 0.000 0.785 124 F N -0.118 120.006 119.950 0.289 0.000 2.113 124 F HA -0.117 4.410 4.527 -0.001 0.000 0.297 124 F C 2.616 178.627 175.800 0.352 0.000 1.103 124 F CA 0.955 59.170 58.000 0.359 0.000 1.248 124 F CB -1.720 37.499 39.000 0.365 0.000 0.999 124 F HN -0.293 nan 8.300 nan 0.000 0.475 125 V N -0.252 119.966 119.914 0.507 0.000 2.287 125 V HA -0.333 3.787 4.120 -0.001 0.000 0.248 125 V C 2.213 178.442 176.094 0.225 0.000 1.053 125 V CA 1.969 64.487 62.300 0.364 0.000 1.027 125 V CB -0.776 31.326 31.823 0.463 0.000 0.646 125 V HN 0.297 nan 8.190 nan 0.000 0.447 126 F N 1.256 121.253 119.950 0.077 0.000 2.146 126 F HA -0.159 4.367 4.527 -0.000 0.000 0.298 126 F C 2.462 178.229 175.800 -0.055 0.000 1.096 126 F CA 2.136 60.014 58.000 -0.204 0.000 1.275 126 F CB -0.755 38.126 39.000 -0.199 0.000 1.008 126 F HN 0.118 nan 8.300 nan 0.000 0.480 127 T N 0.441 115.027 114.554 0.054 0.000 2.788 127 T HA -0.231 4.118 4.350 -0.001 0.000 0.268 127 T C 2.061 176.852 174.700 0.151 0.000 1.044 127 T CA 1.648 63.768 62.100 0.033 0.000 1.139 127 T CB -0.310 68.638 68.868 0.133 0.000 0.867 127 T HN 0.245 nan 8.240 nan 0.000 0.454 128 K N -0.415 120.131 120.400 0.242 0.000 2.057 128 K HA -0.174 4.146 4.320 -0.001 0.000 0.207 128 K C 2.189 178.816 176.600 0.045 0.000 1.049 128 K CA 1.463 57.811 56.287 0.102 0.000 0.931 128 K CB -0.276 32.077 32.500 -0.246 0.000 0.714 128 K HN 0.482 nan 8.250 nan 0.000 0.440 129 W N 1.605 122.795 121.300 -0.184 0.000 2.355 129 W HA -0.159 4.501 4.660 -0.000 0.000 0.309 129 W C 1.532 177.904 176.519 -0.245 0.000 1.206 129 W CA 1.313 58.528 57.345 -0.217 0.000 1.284 129 W CB -0.371 28.885 29.460 -0.340 0.000 1.145 129 W HN 0.008 nan 8.180 nan 0.000 0.502 130 L N 0.488 121.465 121.223 -0.410 0.000 2.042 130 L HA -0.303 4.036 4.340 -0.001 0.000 0.210 130 L C 2.814 179.530 176.870 -0.256 0.000 1.076 130 L CA 2.105 56.636 54.840 -0.514 0.000 0.749 130 L CB -1.052 40.835 42.059 -0.287 0.000 0.893 130 L HN 0.194 nan 8.230 nan 0.000 0.432 131 Q N 0.073 119.804 119.800 -0.114 0.000 2.084 131 Q HA -0.279 4.061 4.340 -0.001 0.000 0.202 131 Q C 2.142 178.101 176.000 -0.069 0.000 0.978 131 Q CA 1.941 57.733 55.803 -0.019 0.000 0.844 131 Q CB -0.008 28.788 28.738 0.096 0.000 0.898 131 Q HN 0.501 nan 8.270 nan 0.000 0.426 132 E N -0.695 119.418 120.200 -0.145 0.000 2.047 132 E HA -0.157 4.192 4.350 -0.001 0.000 0.191 132 E C 2.007 178.455 176.600 -0.253 0.000 0.987 132 E CA 1.168 57.479 56.400 -0.149 0.000 0.799 132 E CB 0.090 29.711 29.700 -0.130 0.000 0.752 132 E HN 0.250 nan 8.360 nan 0.000 0.449 133 V N 0.113 119.699 119.914 -0.546 0.000 2.358 133 V HA -0.190 3.929 4.120 -0.001 0.000 0.246 133 V C 1.622 177.360 176.094 -0.594 0.000 1.047 133 V CA 1.524 63.397 62.300 -0.712 0.000 1.035 133 V CB -0.318 30.706 31.823 -1.332 0.000 0.658 133 V HN 0.303 nan 8.190 nan 0.000 0.452 134 F N -0.611 119.150 119.950 -0.315 0.000 2.754 134 F HA 0.254 4.781 4.527 -0.001 0.000 0.297 134 F C 1.162 176.961 175.800 -0.002 0.000 1.122 134 F CA 0.150 58.034 58.000 -0.192 0.000 1.400 134 F CB -0.262 38.733 39.000 -0.007 0.000 1.117 134 F HN 0.208 nan 8.300 nan 0.000 0.587 135 D N 0.999 121.465 120.400 0.110 0.000 2.697 135 D HA -0.155 4.485 4.640 -0.001 0.000 0.238 135 D C -0.569 175.803 176.300 0.121 0.000 1.152 135 D CA 0.749 54.824 54.000 0.125 0.000 0.666 135 D CB -0.878 40.025 40.800 0.172 0.000 1.037 135 D HN 0.154 nan 8.370 nan 0.000 0.423 136 V N -2.931 116.955 119.914 -0.046 0.000 3.046 136 V HA 0.931 5.051 4.120 -0.001 0.000 0.316 136 V C -2.388 173.512 176.094 -0.322 0.000 1.104 136 V CA -1.775 60.317 62.300 -0.347 0.000 1.006 136 V CB 2.094 33.496 31.823 -0.701 0.000 1.058 136 V HN 0.038 nan 8.190 nan 0.000 0.440 137 P HA 0.486 nan 4.420 nan 0.000 0.276 137 P C -1.197 175.971 177.300 -0.219 0.000 1.244 137 P CA -0.273 62.577 63.100 -0.416 0.000 0.801 137 P CB 1.559 32.792 31.700 -0.777 0.000 1.006 138 L N 3.002 124.153 121.223 -0.120 0.000 2.410 138 L HA 0.535 4.874 4.340 -0.001 0.000 0.270 138 L C -1.016 175.802 176.870 -0.087 0.000 0.983 138 L CA -0.967 53.832 54.840 -0.068 0.000 0.822 138 L CB 1.957 43.983 42.059 -0.054 0.000 1.285 138 L HN 0.258 nan 8.230 nan 0.000 0.409 139 V N 3.027 122.900 119.914 -0.069 0.000 2.513 139 V HA 0.700 4.820 4.120 -0.001 0.000 0.299 139 V C -0.423 175.616 176.094 -0.092 0.000 1.035 139 V CA -0.526 61.734 62.300 -0.066 0.000 0.889 139 V CB 1.573 33.220 31.823 -0.294 0.000 0.988 139 V HN 0.689 nan 8.190 nan 0.000 0.440 140 I N 3.541 124.020 120.570 -0.151 0.000 2.410 140 I HA 0.485 4.654 4.170 -0.001 0.000 0.286 140 I C -0.123 175.644 176.117 -0.583 0.000 1.009 140 I CA -0.313 60.777 61.300 -0.350 0.000 1.111 140 I CB 1.863 39.669 38.000 -0.322 0.000 1.262 140 I HN 0.831 nan 8.210 nan 0.000 0.443 141 E N 7.472 127.310 120.200 -0.603 0.000 2.167 141 E HA 0.426 4.775 4.350 -0.001 0.000 0.284 141 E C -1.313 175.023 176.600 -0.440 0.000 1.016 141 E CA -0.619 55.266 56.400 -0.859 0.000 0.817 141 E CB 1.102 30.722 29.700 -0.133 0.000 1.080 141 E HN 0.549 nan 8.360 nan 0.000 0.397 142 L N 4.732 125.682 121.223 -0.456 0.000 2.262 142 L HA 0.238 4.577 4.340 -0.001 0.000 0.288 142 L C 0.594 177.458 176.870 -0.010 0.000 1.035 142 L CA -0.580 54.163 54.840 -0.162 0.000 0.820 142 L CB 1.187 43.164 42.059 -0.137 0.000 1.204 142 L HN 0.602 nan 8.230 nan 0.000 0.424 143 T N -3.076 111.521 114.554 0.072 0.000 4.058 143 T HA 0.068 4.417 4.350 -0.001 0.000 0.252 143 T C 0.845 175.601 174.700 0.094 0.000 1.264 143 T CA -0.697 61.511 62.100 0.179 0.000 1.094 143 T CB -0.441 68.567 68.868 0.233 0.000 1.316 143 T HN 0.591 nan 8.240 nan 0.000 0.872 144 D N 1.974 122.441 120.400 0.112 0.000 2.117 144 D HA -0.233 4.407 4.640 -0.001 0.000 0.197 144 D C 1.486 177.853 176.300 0.112 0.000 0.987 144 D CA 1.501 55.564 54.000 0.105 0.000 0.829 144 D CB -0.369 40.483 40.800 0.088 0.000 0.961 144 D HN 0.575 nan 8.370 nan 0.000 0.460 145 D N 1.033 121.504 120.400 0.119 0.000 2.104 145 D HA -0.267 4.372 4.640 -0.001 0.000 0.194 145 D C 1.901 178.240 176.300 0.066 0.000 0.994 145 D CA 1.560 55.626 54.000 0.110 0.000 0.830 145 D CB -0.877 40.034 40.800 0.185 0.000 0.959 145 D HN 0.502 nan 8.370 nan 0.000 0.452 146 E N 0.649 120.713 120.200 -0.227 0.000 2.058 146 E HA -0.282 4.068 4.350 -0.001 0.000 0.194 146 E C 1.970 178.602 176.600 0.054 0.000 0.997 146 E CA 1.380 57.512 56.400 -0.447 0.000 0.801 146 E CB -0.022 29.008 29.700 -1.117 0.000 0.746 146 E HN 0.177 nan 8.360 nan 0.000 0.450 147 K N 0.164 120.602 120.400 0.064 0.000 2.032 147 K HA -0.205 4.114 4.320 -0.001 0.000 0.209 147 K C 1.924 178.672 176.600 0.247 0.000 1.048 147 K CA 1.657 58.038 56.287 0.157 0.000 0.927 147 K CB -0.625 31.962 32.500 0.145 0.000 0.712 147 K HN 0.186 nan 8.250 nan 0.000 0.441 148 F N 0.489 120.486 119.950 0.079 0.000 2.091 148 F HA -0.247 4.280 4.527 0.000 0.000 0.299 148 F C 1.527 177.370 175.800 0.072 0.000 1.103 148 F CA 1.325 59.359 58.000 0.057 0.000 1.228 148 F CB -0.255 38.750 39.000 0.008 0.000 0.984 148 F HN 0.035 nan 8.300 nan 0.000 0.477 149 L N -0.722 120.638 121.223 0.229 0.000 2.131 149 L HA -0.186 4.153 4.340 -0.001 0.000 0.210 149 L C 2.112 179.000 176.870 0.030 0.000 1.092 149 L CA 1.673 56.546 54.840 0.055 0.000 0.759 149 L CB -1.487 40.605 42.059 0.054 0.000 0.903 149 L HN 0.161 nan 8.230 nan 0.000 0.435 150 F N -0.775 119.226 119.950 0.085 0.000 2.387 150 F HA 0.036 4.562 4.527 -0.001 0.000 0.294 150 F C 1.165 177.013 175.800 0.080 0.000 1.093 150 F CA 0.588 58.642 58.000 0.090 0.000 1.420 150 F CB 0.180 39.204 39.000 0.040 0.000 1.086 150 F HN -0.196 nan 8.300 nan 0.000 0.531 151 K N 0.654 121.205 120.400 0.252 0.000 2.414 151 K HA 0.198 4.517 4.320 -0.001 0.000 0.251 151 K C 0.040 176.697 176.600 0.095 0.000 1.037 151 K CA -0.108 56.266 56.287 0.144 0.000 0.980 151 K CB 0.305 32.887 32.500 0.136 0.000 1.280 151 K HN 0.426 nan 8.250 nan 0.000 0.451 152 H N 0.782 119.775 119.070 -0.128 0.000 2.529 152 H HA 0.034 4.590 4.556 -0.001 0.000 0.277 152 H C 0.894 176.122 175.328 -0.166 0.000 0.999 152 H CA 0.630 56.553 56.048 -0.207 0.000 1.256 152 H CB 0.678 30.354 29.762 -0.145 0.000 1.402 152 H HN 0.327 nan 8.280 nan 0.000 0.566 153 K N 0.780 121.198 120.400 0.030 0.000 2.365 153 K HA 0.054 4.373 4.320 -0.001 0.000 0.199 153 K C 0.385 176.984 176.600 -0.003 0.000 1.045 153 K CA 0.265 56.560 56.287 0.014 0.000 0.962 153 K CB 0.370 32.892 32.500 0.036 0.000 0.759 153 K HN 0.196 nan 8.250 nan 0.000 0.469 154 L N 1.940 123.144 121.223 -0.031 0.000 2.371 154 L HA 0.095 4.434 4.340 -0.001 0.000 0.272 154 L C 0.882 177.761 176.870 0.014 0.000 1.124 154 L CA -0.530 54.305 54.840 -0.009 0.000 0.816 154 L CB 0.963 43.042 42.059 0.034 0.000 1.129 154 L HN 0.136 nan 8.230 nan 0.000 0.448 155 T N -1.606 113.003 114.554 0.091 0.000 2.881 155 T HA 0.304 4.654 4.350 -0.001 0.000 0.278 155 T C 1.412 176.272 174.700 0.268 0.000 0.982 155 T CA -0.887 61.344 62.100 0.219 0.000 0.989 155 T CB 1.370 70.287 68.868 0.081 0.000 1.058 155 T HN 0.299 nan 8.240 nan 0.000 0.529 156 I N 1.345 121.998 120.570 0.138 0.000 2.208 156 I HA -0.144 4.025 4.170 -0.001 0.000 0.245 156 I C 2.240 178.308 176.117 -0.083 0.000 1.097 156 I CA 1.398 62.623 61.300 -0.126 0.000 1.363 156 I CB -1.645 36.204 38.000 -0.251 0.000 1.051 156 I HN 0.649 nan 8.210 nan 0.000 0.413 157 N N 1.150 119.814 118.700 -0.061 0.000 2.166 157 N HA -0.169 4.571 4.740 -0.001 0.000 0.186 157 N C 1.450 176.868 175.510 -0.153 0.000 1.019 157 N CA 1.189 54.192 53.050 -0.078 0.000 0.856 157 N CB -0.321 38.137 38.487 -0.048 0.000 0.993 157 N HN 0.310 nan 8.380 nan 0.000 0.426 158 D N -0.088 120.182 120.400 -0.217 0.000 2.103 158 D HA -0.138 4.501 4.640 -0.001 0.000 0.190 158 D C 2.079 177.871 176.300 -0.846 0.000 0.997 158 D CA 1.557 55.236 54.000 -0.534 0.000 0.833 158 D CB -0.605 39.898 40.800 -0.494 0.000 0.961 158 D HN 0.256 nan 8.370 nan 0.000 0.447 159 V N -0.865 118.768 119.914 -0.468 0.000 2.515 159 V HA -0.143 3.977 4.120 -0.001 0.000 0.250 159 V C 1.982 178.015 176.094 -0.101 0.000 1.058 159 V CA 1.395 63.538 62.300 -0.262 0.000 1.064 159 V CB -0.612 31.226 31.823 0.026 0.000 0.675 159 V HN 0.015 nan 8.190 nan 0.000 0.461 160 K N 0.920 121.261 120.400 -0.099 0.000 2.103 160 K HA -0.049 4.271 4.320 -0.001 0.000 0.204 160 K C 2.065 178.663 176.600 -0.004 0.000 1.052 160 K CA 1.836 58.108 56.287 -0.026 0.000 0.945 160 K CB -0.332 32.153 32.500 -0.025 0.000 0.722 160 K HN 0.646 nan 8.250 nan 0.000 0.443 161 N N -0.159 118.511 118.700 -0.051 0.000 2.171 161 N HA -0.095 4.644 4.740 -0.001 0.000 0.184 161 N C 1.417 177.040 175.510 0.189 0.000 1.021 161 N CA 0.772 53.842 53.050 0.034 0.000 0.854 161 N CB -0.025 38.467 38.487 0.008 0.000 0.994 161 N HN -0.006 nan 8.380 nan 0.000 0.426 162 F N 1.575 121.536 119.950 0.018 0.000 2.126 162 F HA -0.077 4.449 4.527 -0.001 0.000 0.299 162 F C 2.504 178.300 175.800 -0.006 0.000 1.096 162 F CA 0.533 58.537 58.000 0.008 0.000 1.255 162 F CB -1.335 37.674 39.000 0.015 0.000 0.997 162 F HN 0.034 nan 8.300 nan 0.000 0.479 163 A N 0.296 123.227 122.820 0.184 0.000 1.883 163 A HA -0.217 4.103 4.320 -0.001 0.000 0.217 163 A C 2.427 180.035 177.584 0.040 0.000 1.186 163 A CA 1.727 53.813 52.037 0.082 0.000 0.624 163 A CB -0.715 18.320 19.000 0.058 0.000 0.822 163 A HN 0.312 nan 8.150 nan 0.000 0.444 164 R N -0.730 119.802 120.500 0.053 0.000 2.092 164 R HA -0.082 4.257 4.340 -0.001 0.000 0.231 164 R C 2.071 178.380 176.300 0.014 0.000 1.119 164 R CA 1.247 57.364 56.100 0.028 0.000 0.970 164 R CB -0.231 30.092 30.300 0.039 0.000 0.864 164 R HN 0.493 nan 8.270 nan 0.000 0.440 165 E N 0.581 120.808 120.200 0.046 0.000 2.072 165 E HA -0.130 4.219 4.350 -0.001 0.000 0.191 165 E C 1.605 178.200 176.600 -0.009 0.000 0.985 165 E CA 0.963 57.377 56.400 0.024 0.000 0.801 165 E CB -0.363 29.368 29.700 0.051 0.000 0.750 165 E HN 0.403 nan 8.360 nan 0.000 0.452 166 N N 0.682 119.378 118.700 -0.007 0.000 2.166 166 N HA -0.114 4.625 4.740 -0.001 0.000 0.186 166 N C 1.812 177.260 175.510 -0.103 0.000 1.019 166 N CA 0.992 54.014 53.050 -0.046 0.000 0.856 166 N CB 0.007 38.472 38.487 -0.036 0.000 0.993 166 N HN 0.075 nan 8.380 nan 0.000 0.426 167 A N 1.857 124.615 122.820 -0.104 0.000 1.933 167 A HA -0.154 4.166 4.320 -0.001 0.000 0.218 167 A C 2.091 179.556 177.584 -0.198 0.000 1.175 167 A CA 1.262 53.198 52.037 -0.168 0.000 0.628 167 A CB -0.252 18.668 19.000 -0.133 0.000 0.814 167 A HN 0.230 nan 8.150 nan 0.000 0.444 168 K N -0.334 119.983 120.400 -0.138 0.000 2.057 168 K HA -0.147 4.173 4.320 -0.001 0.000 0.207 168 K C 1.541 178.040 176.600 -0.167 0.000 1.049 168 K CA 1.411 57.608 56.287 -0.151 0.000 0.931 168 K CB -0.268 32.173 32.500 -0.100 0.000 0.714 168 K HN 0.359 nan 8.250 nan 0.000 0.440 169 D N 1.061 121.410 120.400 -0.085 0.000 2.104 169 D HA -0.154 4.486 4.640 -0.001 0.000 0.194 169 D C 1.885 178.186 176.300 0.001 0.000 0.994 169 D CA 1.124 55.164 54.000 0.067 0.000 0.830 169 D CB -0.187 40.694 40.800 0.134 0.000 0.959 169 D HN 0.177 nan 8.370 nan 0.000 0.452 170 I N 0.469 120.916 120.570 -0.205 0.000 2.202 170 I HA -0.219 3.950 4.170 -0.001 0.000 0.242 170 I C 2.369 178.441 176.117 -0.076 0.000 1.091 170 I CA 0.682 61.782 61.300 -0.333 0.000 1.368 170 I CB -0.155 37.527 38.000 -0.530 0.000 1.058 170 I HN -0.049 nan 8.210 nan 0.000 0.410 171 I N 0.981 121.416 120.570 -0.225 0.000 2.264 171 I HA -0.280 3.889 4.170 -0.001 0.000 0.248 171 I C 2.653 178.683 176.117 -0.145 0.000 1.111 171 I CA 1.304 62.439 61.300 -0.274 0.000 1.382 171 I CB -0.438 37.214 38.000 -0.580 0.000 1.060 171 I HN 0.176 nan 8.210 nan 0.000 0.418 172 A N 0.153 122.835 122.820 -0.230 0.000 2.178 172 A HA -0.088 4.231 4.320 -0.001 0.000 0.218 172 A C 2.329 179.782 177.584 -0.219 0.000 1.157 172 A CA 1.104 52.906 52.037 -0.392 0.000 0.689 172 A CB -0.705 17.739 19.000 -0.927 0.000 0.787 172 A HN 0.281 nan 8.150 nan 0.000 0.465 173 V N -1.241 118.682 119.914 0.014 0.000 2.515 173 V HA 0.093 4.213 4.120 -0.001 0.000 0.250 173 V C 1.923 177.920 176.094 -0.161 0.000 1.058 173 V CA 1.751 64.086 62.300 0.059 0.000 1.064 173 V CB -0.599 31.307 31.823 0.138 0.000 0.675 173 V HN 0.989 nan 8.190 nan 0.000 0.461 174 G N -1.652 107.011 108.800 -0.227 0.000 2.321 174 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.174 174 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.174 174 G C -0.086 174.729 174.900 -0.143 0.000 1.008 174 G CA -0.600 44.388 45.100 -0.186 0.000 0.739 174 G HN 0.303 nan 8.290 nan 0.000 0.502 175 F N 1.634 121.644 119.950 0.099 0.000 2.545 175 F HA 0.436 4.962 4.527 -0.001 0.000 0.348 175 F C 0.898 176.914 175.800 0.360 0.000 1.163 175 F CA 0.132 58.253 58.000 0.201 0.000 1.331 175 F CB 0.611 39.731 39.000 0.201 0.000 1.138 175 F HN -0.039 nan 8.300 nan 0.000 0.602 176 D N 3.051 123.755 120.400 0.507 0.000 2.192 176 D HA 0.197 4.837 4.640 -0.001 0.000 0.246 176 D C -1.778 174.586 176.300 0.107 0.000 1.042 176 D CA -2.050 52.125 54.000 0.291 0.000 0.847 176 D CB 2.370 43.262 40.800 0.153 0.000 1.186 176 D HN 0.131 nan 8.370 nan 0.000 0.461 177 P HA -0.120 nan 4.420 nan 0.000 0.223 177 P C 1.213 178.462 177.300 -0.085 0.000 1.151 177 P CA 0.615 63.271 63.100 -0.741 0.000 0.787 177 P CB 0.474 31.526 31.700 -1.079 0.000 0.788 178 K N 1.170 121.550 120.400 -0.034 0.000 2.103 178 K HA -0.153 4.166 4.320 -0.001 0.000 0.207 178 K C 1.006 177.684 176.600 0.131 0.000 1.048 178 K CA 1.840 58.164 56.287 0.063 0.000 0.930 178 K CB -0.138 32.387 32.500 0.042 0.000 0.716 178 K HN 0.205 nan 8.250 nan 0.000 0.444 179 N N -0.711 118.071 118.700 0.136 0.000 2.238 179 N HA 0.031 4.771 4.740 -0.001 0.000 0.235 179 N C -1.137 174.439 175.510 0.110 0.000 1.209 179 N CA -0.327 52.806 53.050 0.138 0.000 0.879 179 N CB 0.956 39.536 38.487 0.155 0.000 1.136 179 N HN -0.168 nan 8.380 nan 0.000 0.517 180 T N 0.781 115.432 114.554 0.161 0.000 2.928 180 T HA 0.381 4.730 4.350 -0.001 0.000 0.296 180 T C -1.847 173.026 174.700 0.288 0.000 1.000 180 T CA -0.503 61.711 62.100 0.190 0.000 0.989 180 T CB 1.346 70.403 68.868 0.314 0.000 1.005 180 T HN 0.131 nan 8.240 nan 0.000 0.442 181 F N 4.399 124.340 119.950 -0.015 0.000 2.449 181 F HA 0.699 5.226 4.527 -0.000 0.000 0.342 181 F C -1.254 174.605 175.800 0.099 0.000 1.127 181 F CA -1.785 56.218 58.000 0.007 0.000 0.975 181 F CB 0.546 39.405 39.000 -0.234 0.000 1.146 181 F HN 0.455 nan 8.300 nan 0.000 0.444 182 I N 8.228 128.668 120.570 -0.217 0.000 2.362 182 I HA 0.371 4.541 4.170 -0.001 0.000 0.289 182 I C -1.133 174.684 176.117 -0.500 0.000 0.994 182 I CA -0.843 60.261 61.300 -0.328 0.000 1.158 182 I CB 1.202 39.095 38.000 -0.178 0.000 1.315 182 I HN 0.490 nan 8.210 nan 0.000 0.451 183 F N 3.622 123.177 119.950 -0.658 0.000 2.565 183 F HA 0.668 5.195 4.527 -0.001 0.000 0.313 183 F C -0.082 175.639 175.800 -0.132 0.000 1.091 183 F CA -1.217 56.472 58.000 -0.518 0.000 0.915 183 F CB 1.375 39.874 39.000 -0.834 0.000 1.208 183 F HN 0.344 nan 8.300 nan 0.000 0.453 184 S N 2.041 117.791 115.700 0.083 0.000 2.528 184 S HA 0.151 4.620 4.470 -0.001 0.000 0.277 184 S C 0.653 175.482 174.600 0.382 0.000 1.297 184 S CA -0.330 57.951 58.200 0.135 0.000 1.052 184 S CB 0.495 63.775 63.200 0.134 0.000 0.917 184 S HN 0.743 nan 8.310 nan 0.000 0.492 185 D N 3.781 124.403 120.400 0.371 0.000 2.092 185 D HA -0.115 4.524 4.640 -0.001 0.000 0.193 185 D C 1.893 178.455 176.300 0.437 0.000 0.994 185 D CA 1.522 55.865 54.000 0.572 0.000 0.828 185 D CB -0.327 40.779 40.800 0.511 0.000 0.963 185 D HN 0.624 nan 8.370 nan 0.000 0.450 186 L N 0.265 121.648 121.223 0.266 0.000 2.043 186 L HA -0.242 4.098 4.340 -0.001 0.000 0.212 186 L C 2.577 179.552 176.870 0.176 0.000 1.075 186 L CA 1.351 56.285 54.840 0.157 0.000 0.752 186 L CB -0.325 41.773 42.059 0.065 0.000 0.891 186 L HN 0.088 nan 8.230 nan 0.000 0.432 187 Q N -1.525 118.419 119.800 0.239 0.000 2.212 187 Q HA -0.191 4.149 4.340 -0.001 0.000 0.199 187 Q C 1.966 178.174 176.000 0.347 0.000 0.950 187 Q CA 1.018 56.967 55.803 0.243 0.000 0.863 187 Q CB 0.111 28.989 28.738 0.234 0.000 0.944 187 Q HN 0.481 nan 8.270 nan 0.000 0.465 188 Y N -0.182 120.311 120.300 0.323 0.000 2.510 188 Y HA 0.207 4.756 4.550 -0.002 0.000 0.273 188 Y C 0.198 176.342 175.900 0.407 0.000 1.119 188 Y CA -0.284 58.028 58.100 0.353 0.000 1.286 188 Y CB 0.342 39.025 38.460 0.372 0.000 1.061 188 Y HN 0.110 nan 8.280 nan 0.000 0.542 189 M N 1.246 121.051 119.600 0.343 0.000 2.261 189 M HA 0.338 4.818 4.480 -0.001 0.000 0.350 189 M C 0.379 176.643 176.300 -0.059 0.000 1.343 189 M CA 1.184 56.546 55.300 0.104 0.000 1.003 189 M CB -0.636 31.972 32.600 0.013 0.000 1.848 189 M HN 0.473 nan 8.290 nan 0.000 0.456 190 G N 2.319 111.053 108.800 -0.109 0.000 2.351 190 G HA2 0.496 4.455 3.960 -0.001 0.000 0.353 190 G HA3 0.496 4.455 3.960 -0.001 0.000 0.353 190 G C -0.073 174.800 174.900 -0.045 0.000 1.358 190 G CA -0.311 44.736 45.100 -0.088 0.000 0.995 190 G HN 1.744 nan 8.290 nan 0.000 0.611 191 G N -0.277 108.519 108.800 -0.006 0.000 2.582 191 G HA2 0.154 4.114 3.960 -0.001 0.000 0.288 191 G HA3 0.154 4.114 3.960 -0.001 0.000 0.288 191 G C 1.743 176.652 174.900 0.015 0.000 1.247 191 G CA 2.441 47.537 45.100 -0.008 0.000 0.972 191 G HN 2.460 nan 8.290 nan 0.000 0.557 192 A N -1.505 121.306 122.820 -0.015 0.000 1.978 192 A HA 0.200 4.520 4.320 -0.001 0.000 0.220 192 A C 2.231 179.833 177.584 0.030 0.000 1.170 192 A CA 2.555 54.590 52.037 -0.004 0.000 0.636 192 A CB -0.433 18.554 19.000 -0.022 0.000 0.810 192 A HN 1.471 nan 8.150 nan 0.000 0.448 193 F N -0.400 119.421 119.950 -0.215 0.000 2.069 193 F HA -0.206 4.320 4.527 -0.001 0.000 0.298 193 F C 2.085 177.855 175.800 -0.049 0.000 1.113 193 F CA 1.600 59.464 58.000 -0.226 0.000 1.214 193 F CB -1.183 37.561 39.000 -0.428 0.000 0.978 193 F HN 0.396 nan 8.300 nan 0.000 0.474 194 Y N 1.555 121.702 120.300 -0.255 0.000 2.165 194 Y HA -0.208 4.341 4.550 -0.001 0.000 0.286 194 Y C 2.367 178.194 175.900 -0.122 0.000 1.155 194 Y CA 2.237 60.172 58.100 -0.276 0.000 1.164 194 Y CB -0.826 37.515 38.460 -0.198 0.000 0.978 194 Y HN 0.316 nan 8.280 nan 0.000 0.513 195 E N -1.148 118.941 120.200 -0.185 0.000 2.085 195 E HA -0.198 4.152 4.350 -0.001 0.000 0.194 195 E C 2.050 178.559 176.600 -0.153 0.000 0.994 195 E CA 1.942 58.217 56.400 -0.208 0.000 0.801 195 E CB -0.220 29.441 29.700 -0.066 0.000 0.743 195 E HN 0.438 nan 8.360 nan 0.000 0.453 196 T N 0.747 115.280 114.554 -0.036 0.000 2.777 196 T HA -0.115 4.234 4.350 -0.001 0.000 0.266 196 T C 2.124 176.843 174.700 0.033 0.000 1.040 196 T CA 0.974 63.122 62.100 0.080 0.000 1.141 196 T CB -0.220 68.771 68.868 0.205 0.000 0.868 196 T HN -0.027 nan 8.240 nan 0.000 0.444 197 V N 1.513 121.382 119.914 -0.076 0.000 2.282 197 V HA -0.196 3.923 4.120 -0.001 0.000 0.249 197 V C 2.681 178.689 176.094 -0.142 0.000 1.057 197 V CA 1.574 63.801 62.300 -0.122 0.000 1.032 197 V CB -0.897 30.816 31.823 -0.183 0.000 0.645 197 V HN 0.325 nan 8.190 nan 0.000 0.447 198 V N -0.264 119.467 119.914 -0.304 0.000 2.295 198 V HA -0.282 3.837 4.120 -0.001 0.000 0.246 198 V C 2.579 178.604 176.094 -0.115 0.000 1.049 198 V CA 2.223 64.374 62.300 -0.250 0.000 1.024 198 V CB -0.842 30.733 31.823 -0.414 0.000 0.648 198 V HN 0.461 nan 8.190 nan 0.000 0.447 199 R N -0.309 120.132 120.500 -0.099 0.000 2.096 199 R HA -0.171 4.168 4.340 -0.001 0.000 0.240 199 R C 2.247 178.527 176.300 -0.033 0.000 1.139 199 R CA 1.812 57.874 56.100 -0.063 0.000 0.952 199 R CB -0.740 29.530 30.300 -0.050 0.000 0.854 199 R HN 0.419 nan 8.270 nan 0.000 0.436 200 V N 1.039 120.959 119.914 0.010 0.000 2.343 200 V HA -0.249 3.871 4.120 -0.001 0.000 0.247 200 V C 2.500 178.605 176.094 0.019 0.000 1.051 200 V CA 2.102 64.430 62.300 0.048 0.000 1.036 200 V CB -0.527 31.365 31.823 0.115 0.000 0.654 200 V HN 0.506 nan 8.190 nan 0.000 0.451 201 S N 0.474 116.171 115.700 -0.005 0.000 2.442 201 S HA -0.261 4.208 4.470 -0.001 0.000 0.236 201 S C 2.042 176.670 174.600 0.047 0.000 1.007 201 S CA 1.619 59.832 58.200 0.021 0.000 0.965 201 S CB -0.555 62.691 63.200 0.078 0.000 0.773 201 S HN 0.597 nan 8.310 nan 0.000 0.504 202 R N 0.263 120.774 120.500 0.019 0.000 2.236 202 R HA 0.125 4.464 4.340 -0.001 0.000 0.208 202 R C 1.571 177.879 176.300 0.014 0.000 1.036 202 R CA 0.782 56.890 56.100 0.013 0.000 1.001 202 R CB 0.004 30.297 30.300 -0.013 0.000 0.896 202 R HN 0.388 nan 8.270 nan 0.000 0.464 203 Q N -0.340 119.471 119.800 0.017 0.000 2.282 203 Q HA 0.209 4.548 4.340 -0.001 0.000 0.206 203 Q C -0.187 175.836 176.000 0.039 0.000 0.878 203 Q CA 0.353 56.166 55.803 0.017 0.000 0.944 203 Q CB 1.071 29.811 28.738 0.004 0.000 1.100 203 Q HN 0.303 nan 8.270 nan 0.000 0.509 204 I N 1.448 122.056 120.570 0.063 0.000 2.436 204 I HA 0.190 4.360 4.170 -0.001 0.000 0.289 204 I C 0.311 176.487 176.117 0.097 0.000 1.010 204 I CA -0.735 60.617 61.300 0.088 0.000 1.098 204 I CB 2.000 40.089 38.000 0.148 0.000 1.266 204 I HN -0.142 nan 8.210 nan 0.000 0.434 205 T N 1.376 115.974 114.554 0.074 0.000 2.902 205 T HA 0.327 4.676 4.350 -0.001 0.000 0.280 205 T C 1.354 176.130 174.700 0.127 0.000 0.992 205 T CA -0.192 61.958 62.100 0.083 0.000 1.015 205 T CB 1.702 70.601 68.868 0.051 0.000 1.044 205 T HN 0.724 nan 8.240 nan 0.000 0.520 206 G N 0.947 109.845 108.800 0.165 0.000 2.469 206 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.219 206 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.219 206 G C 1.712 176.731 174.900 0.198 0.000 1.150 206 G CA 0.992 46.257 45.100 0.274 0.000 0.763 206 G HN 0.725 nan 8.290 nan 0.000 0.561 207 S N 0.247 116.011 115.700 0.107 0.000 2.359 207 S HA -0.183 4.286 4.470 -0.001 0.000 0.223 207 S C 2.533 177.122 174.600 -0.019 0.000 1.039 207 S CA 1.951 60.181 58.200 0.050 0.000 1.042 207 S CB -0.703 62.515 63.200 0.030 0.000 0.915 207 S HN 0.493 nan 8.310 nan 0.000 0.439 208 T N 2.299 116.820 114.554 -0.055 0.000 2.708 208 T HA -0.070 4.280 4.350 -0.001 0.000 0.266 208 T C 2.141 176.579 174.700 -0.436 0.000 1.037 208 T CA 1.266 63.253 62.100 -0.188 0.000 1.146 208 T CB -0.606 68.178 68.868 -0.140 0.000 0.865 208 T HN 0.477 nan 8.240 nan 0.000 0.435 209 A N 1.787 124.444 122.820 -0.272 0.000 1.908 209 A HA -0.188 4.132 4.320 -0.001 0.000 0.218 209 A C 2.266 179.743 177.584 -0.178 0.000 1.181 209 A CA 1.775 53.663 52.037 -0.249 0.000 0.627 209 A CB -0.441 18.734 19.000 0.291 0.000 0.818 209 A HN 0.491 nan 8.150 nan 0.000 0.445 210 K N -0.568 119.794 120.400 -0.063 0.000 2.007 210 K HA 0.031 4.351 4.320 -0.001 0.000 0.206 210 K C 2.397 178.935 176.600 -0.103 0.000 1.047 210 K CA 1.084 57.350 56.287 -0.035 0.000 0.937 210 K CB -0.331 32.203 32.500 0.058 0.000 0.718 210 K HN 0.409 nan 8.250 nan 0.000 0.438 211 A N 0.945 123.692 122.820 -0.122 0.000 1.898 211 A HA -0.100 4.220 4.320 -0.001 0.000 0.216 211 A C 2.316 179.817 177.584 -0.139 0.000 1.181 211 A CA 1.459 53.434 52.037 -0.104 0.000 0.620 211 A CB -0.411 18.542 19.000 -0.078 0.000 0.819 211 A HN 0.084 nan 8.150 nan 0.000 0.442 212 V N -1.730 118.008 119.914 -0.293 0.000 2.575 212 V HA -0.015 4.104 4.120 -0.001 0.000 0.242 212 V C 1.718 177.775 176.094 -0.062 0.000 1.045 212 V CA 1.193 63.353 62.300 -0.234 0.000 1.065 212 V CB -0.771 30.844 31.823 -0.347 0.000 0.717 212 V HN 0.529 nan 8.190 nan 0.000 0.467 213 F N 0.875 120.787 119.950 -0.064 0.000 2.727 213 F HA 0.552 5.078 4.527 -0.001 0.000 0.302 213 F C 1.870 177.337 175.800 -0.556 0.000 1.097 213 F CA -0.302 57.542 58.000 -0.258 0.000 1.330 213 F CB -1.035 37.836 39.000 -0.216 0.000 1.084 213 F HN 0.241 nan 8.300 nan 0.000 0.578 214 G N 0.370 109.026 108.800 -0.239 0.000 2.176 214 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.252 214 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.252 214 G C 0.001 174.764 174.900 -0.229 0.000 1.024 214 G CA -0.276 44.700 45.100 -0.207 0.000 0.755 214 G HN 0.160 nan 8.290 nan 0.000 0.507 215 F N 0.846 120.766 119.950 -0.050 0.000 2.380 215 F HA 0.584 5.111 4.527 -0.001 0.000 0.325 215 F C 0.827 176.538 175.800 -0.147 0.000 1.136 215 F CA -0.689 57.205 58.000 -0.177 0.000 1.171 215 F CB 1.016 39.724 39.000 -0.487 0.000 1.230 215 F HN 0.456 nan 8.300 nan 0.000 0.554 216 N N -1.407 117.382 118.700 0.149 0.000 2.701 216 N HA 0.301 5.041 4.740 -0.001 0.000 0.290 216 N C -0.339 175.362 175.510 0.319 0.000 1.338 216 N CA -0.721 52.439 53.050 0.184 0.000 0.799 216 N CB 0.561 39.129 38.487 0.136 0.000 1.491 216 N HN 0.270 nan 8.380 nan 0.000 0.540 217 D N -1.016 119.572 120.400 0.314 0.000 2.310 217 D HA -0.099 4.541 4.640 -0.001 0.000 0.212 217 D C 1.147 177.574 176.300 0.212 0.000 0.965 217 D CA 1.201 55.381 54.000 0.300 0.000 0.879 217 D CB -0.304 40.594 40.800 0.164 0.000 0.921 217 D HN 0.626 nan 8.370 nan 0.000 0.510 218 S N -0.453 115.349 115.700 0.171 0.000 2.527 218 S HA -0.034 4.435 4.470 -0.001 0.000 0.222 218 S C 0.655 175.332 174.600 0.127 0.000 0.985 218 S CA -0.179 58.093 58.200 0.119 0.000 0.921 218 S CB 0.230 63.481 63.200 0.085 0.000 0.772 218 S HN -0.035 nan 8.310 nan 0.000 0.529 219 D N 2.453 122.959 120.400 0.176 0.000 2.341 219 D HA 0.242 4.881 4.640 -0.001 0.000 0.245 219 D C 0.851 177.250 176.300 0.164 0.000 1.106 219 D CA -0.104 53.961 54.000 0.109 0.000 0.905 219 D CB 1.170 41.964 40.800 -0.010 0.000 1.202 219 D HN 0.537 nan 8.370 nan 0.000 0.426 220 C N 0.842 120.175 119.300 0.056 0.000 2.700 220 C HA 0.251 4.710 4.460 -0.001 0.000 0.397 220 C C 2.432 177.502 174.990 0.134 0.000 1.301 220 C CA -0.828 58.223 59.018 0.055 0.000 2.219 220 C CB -0.644 27.087 27.740 -0.014 0.000 2.699 220 C HN 0.708 nan 8.230 nan 0.000 0.669 221 I N 0.428 121.048 120.570 0.083 0.000 2.493 221 I HA 0.139 4.309 4.170 -0.001 0.000 0.254 221 I C 2.031 178.239 176.117 0.153 0.000 1.160 221 I CA 1.647 63.006 61.300 0.098 0.000 1.445 221 I CB -1.302 36.678 38.000 -0.032 0.000 1.086 221 I HN 0.825 nan 8.210 nan 0.000 0.433 222 G N 1.923 110.780 108.800 0.095 0.000 2.469 222 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.219 222 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.219 222 G C 1.754 176.751 174.900 0.163 0.000 1.150 222 G CA 0.902 46.086 45.100 0.140 0.000 0.763 222 G HN 0.418 nan 8.290 nan 0.000 0.561 223 K N -0.623 119.748 120.400 -0.050 0.000 2.057 223 K HA 0.020 4.340 4.320 -0.001 0.000 0.206 223 K C 2.236 178.566 176.600 -0.450 0.000 1.050 223 K CA 0.914 56.970 56.287 -0.386 0.000 0.935 223 K CB -0.317 31.631 32.500 -0.920 0.000 0.715 223 K HN 0.313 nan 8.250 nan 0.000 0.439 224 F N 0.194 119.936 119.950 -0.346 0.000 2.154 224 F HA -0.244 4.282 4.527 -0.001 0.000 0.301 224 F C 2.470 178.383 175.800 0.188 0.000 1.087 224 F CA 1.930 59.900 58.000 -0.049 0.000 1.274 224 F CB -0.295 38.717 39.000 0.020 0.000 1.009 224 F HN 0.252 nan 8.300 nan 0.000 0.485 225 H N -1.757 117.481 119.070 0.281 0.000 2.497 225 H HA -0.086 4.470 4.556 -0.001 0.000 0.282 225 H C 1.997 177.467 175.328 0.237 0.000 1.003 225 H CA 0.793 56.986 56.048 0.243 0.000 1.307 225 H CB -0.350 29.523 29.762 0.185 0.000 1.437 225 H HN 0.175 nan 8.280 nan 0.000 0.544 226 F N 1.323 121.365 119.950 0.152 0.000 2.161 226 F HA -0.171 4.355 4.527 -0.001 0.000 0.300 226 F C 2.402 178.227 175.800 0.041 0.000 1.089 226 F CA 1.331 59.404 58.000 0.121 0.000 1.282 226 F CB -0.797 38.321 39.000 0.196 0.000 1.010 226 F HN 0.289 nan 8.300 nan 0.000 0.485 227 A N -0.517 122.269 122.820 -0.057 0.000 1.986 227 A HA -0.243 4.076 4.320 -0.001 0.000 0.220 227 A C 2.360 179.812 177.584 -0.219 0.000 1.171 227 A CA 2.119 54.058 52.037 -0.164 0.000 0.640 227 A CB -1.246 17.636 19.000 -0.197 0.000 0.811 227 A HN 0.461 nan 8.150 nan 0.000 0.451 228 S N -0.158 115.373 115.700 -0.280 0.000 2.370 228 S HA -0.169 4.301 4.470 -0.001 0.000 0.226 228 S C 1.780 176.238 174.600 -0.237 0.000 1.033 228 S CA 1.665 59.698 58.200 -0.278 0.000 1.011 228 S CB -0.492 62.389 63.200 -0.532 0.000 0.852 228 S HN 0.593 nan 8.310 nan 0.000 0.457 229 I N 1.219 121.554 120.570 -0.391 0.000 2.193 229 I HA -0.151 4.019 4.170 -0.001 0.000 0.240 229 I C 2.913 178.970 176.117 -0.100 0.000 1.084 229 I CA 1.060 62.210 61.300 -0.251 0.000 1.365 229 I CB -0.364 37.444 38.000 -0.320 0.000 1.064 229 I HN 0.235 nan 8.210 nan 0.000 0.410 230 Q N 1.379 120.945 119.800 -0.390 0.000 2.050 230 Q HA -0.194 4.146 4.340 -0.001 0.000 0.202 230 Q C 2.225 178.220 176.000 -0.008 0.000 0.980 230 Q CA 1.966 57.713 55.803 -0.093 0.000 0.840 230 Q CB -0.285 28.406 28.738 -0.078 0.000 0.898 230 Q HN 0.536 nan 8.270 nan 0.000 0.424 231 I N 0.641 121.189 120.570 -0.037 0.000 2.394 231 I HA -0.235 3.934 4.170 -0.001 0.000 0.251 231 I C 2.313 178.412 176.117 -0.029 0.000 1.136 231 I CA 0.887 62.155 61.300 -0.053 0.000 1.425 231 I CB -0.391 37.594 38.000 -0.025 0.000 1.079 231 I HN 0.126 nan 8.210 nan 0.000 0.425 232 A N 0.672 123.584 122.820 0.154 0.000 2.019 232 A HA -0.220 4.099 4.320 -0.001 0.000 0.219 232 A C 2.348 180.105 177.584 0.288 0.000 1.164 232 A CA 2.164 54.406 52.037 0.342 0.000 0.644 232 A CB -1.117 18.104 19.000 0.368 0.000 0.805 232 A HN 0.536 nan 8.150 nan 0.000 0.449 233 T N -3.142 111.551 114.554 0.231 0.000 3.113 233 T HA 0.293 4.643 4.350 -0.001 0.000 0.263 233 T C 1.456 176.263 174.700 0.178 0.000 1.143 233 T CA 1.043 63.336 62.100 0.321 0.000 1.090 233 T CB -0.186 68.974 68.868 0.487 0.000 0.922 233 T HN 0.500 nan 8.240 nan 0.000 0.521 234 A N 0.235 122.895 122.820 -0.266 0.000 2.238 234 A HA 0.491 4.810 4.320 -0.001 0.000 0.208 234 A C 0.037 177.443 177.584 -0.296 0.000 1.177 234 A CA -0.213 51.544 52.037 -0.466 0.000 0.804 234 A CB -0.368 18.150 19.000 -0.803 0.000 0.823 234 A HN 0.493 nan 8.150 nan 0.000 0.482 235 F N -0.815 119.326 119.950 0.318 0.000 2.495 235 F HA 0.422 4.948 4.527 -0.001 0.000 0.327 235 F C -1.632 174.258 175.800 0.149 0.000 1.103 235 F CA -2.689 55.400 58.000 0.147 0.000 0.949 235 F CB 1.442 40.349 39.000 -0.154 0.000 1.142 235 F HN -0.129 nan 8.300 nan 0.000 0.457 236 P HA -0.138 nan 4.420 nan 0.000 0.222 236 P C 1.368 178.667 177.300 -0.002 0.000 1.147 236 P CA 1.482 64.586 63.100 0.007 0.000 0.790 236 P CB -0.001 31.671 31.700 -0.047 0.000 0.780 237 S N -0.414 115.230 115.700 -0.094 0.000 2.419 237 S HA -0.122 4.348 4.470 -0.001 0.000 0.235 237 S C 1.977 176.539 174.600 -0.064 0.000 1.019 237 S CA 1.461 59.605 58.200 -0.093 0.000 0.982 237 S CB -1.553 61.553 63.200 -0.156 0.000 0.789 237 S HN 0.089 nan 8.310 nan 0.000 0.490 238 S N 0.612 116.246 115.700 -0.110 0.000 2.555 238 S HA 0.256 4.725 4.470 -0.001 0.000 0.230 238 S C -0.128 174.030 174.600 -0.738 0.000 0.978 238 S CA 0.337 58.307 58.200 -0.383 0.000 0.934 238 S CB -0.317 62.541 63.200 -0.570 0.000 0.766 238 S HN 0.643 nan 8.310 nan 0.000 0.533 239 F N 0.862 120.766 119.950 -0.076 0.000 2.623 239 F HA 0.331 4.857 4.527 -0.002 0.000 0.361 239 F C -1.869 173.844 175.800 -0.145 0.000 1.469 239 F CA -2.132 55.786 58.000 -0.137 0.000 1.126 239 F CB 0.834 39.657 39.000 -0.296 0.000 1.221 239 F HN -0.024 nan 8.300 nan 0.000 0.536 240 P HA -0.131 nan 4.420 nan 0.000 0.218 240 P C 0.561 177.852 177.300 -0.016 0.000 1.149 240 P CA 1.527 64.622 63.100 -0.007 0.000 0.817 240 P CB 0.400 32.092 31.700 -0.013 0.000 0.785 241 N N -1.169 117.514 118.700 -0.029 0.000 2.236 241 N HA 0.059 4.798 4.740 -0.001 0.000 0.196 241 N C 1.390 176.824 175.510 -0.125 0.000 1.114 241 N CA 0.171 53.188 53.050 -0.054 0.000 0.859 241 N CB 0.679 39.143 38.487 -0.039 0.000 0.982 241 N HN 0.103 nan 8.380 nan 0.000 0.493 242 V N 0.359 120.169 119.914 -0.172 0.000 2.743 242 V HA 0.140 4.259 4.120 -0.001 0.000 0.237 242 V C 2.054 178.012 176.094 -0.225 0.000 1.113 242 V CA 0.568 62.662 62.300 -0.343 0.000 1.141 242 V CB 0.128 31.595 31.823 -0.594 0.000 0.873 242 V HN 0.046 nan 8.190 nan 0.000 0.486 243 L N 0.309 121.424 121.223 -0.180 0.000 2.189 243 L HA 0.384 4.724 4.340 -0.001 0.000 0.199 243 L C 1.748 178.634 176.870 0.027 0.000 1.074 243 L CA 1.100 55.834 54.840 -0.177 0.000 0.783 243 L CB -0.669 41.146 42.059 -0.406 0.000 0.955 243 L HN 0.543 nan 8.230 nan 0.000 0.460 244 G N 1.598 110.398 108.800 -0.001 0.000 2.323 244 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.292 244 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.292 244 G C -0.120 174.818 174.900 0.063 0.000 1.040 244 G CA 0.104 45.223 45.100 0.033 0.000 0.942 244 G HN 0.160 nan 8.290 nan 0.000 0.506 245 L N -0.393 120.845 121.223 0.026 0.000 2.344 245 L HA 0.518 4.858 4.340 -0.001 0.000 0.272 245 L C -1.588 175.305 176.870 0.038 0.000 1.035 245 L CA -2.511 52.360 54.840 0.052 0.000 0.807 245 L CB 1.309 43.377 42.059 0.014 0.000 1.237 245 L HN -0.092 nan 8.230 nan 0.000 0.442 246 P HA -0.003 nan 4.420 nan 0.000 0.267 246 P C -0.237 177.095 177.300 0.053 0.000 1.200 246 P CA -0.128 63.006 63.100 0.057 0.000 0.772 246 P CB 0.509 32.251 31.700 0.070 0.000 0.855 247 D N 1.055 121.484 120.400 0.047 0.000 2.228 247 D HA -0.162 4.477 4.640 -0.001 0.000 0.203 247 D C 0.911 177.246 176.300 0.059 0.000 0.988 247 D CA 1.469 55.478 54.000 0.014 0.000 0.864 247 D CB -0.109 40.774 40.800 0.139 0.000 0.928 247 D HN 0.420 nan 8.370 nan 0.000 0.469 248 K N -0.056 120.418 120.400 0.123 0.000 2.446 248 K HA 0.109 4.428 4.320 -0.001 0.000 0.203 248 K C -0.209 176.482 176.600 0.152 0.000 1.027 248 K CA -0.012 56.366 56.287 0.152 0.000 1.166 248 K CB 0.572 33.150 32.500 0.129 0.000 0.869 248 K HN -0.018 nan 8.250 nan 0.000 0.504 249 T N 4.207 118.861 114.554 0.167 0.000 2.779 249 T HA 0.128 4.478 4.350 -0.001 0.000 0.296 249 T C -2.221 172.645 174.700 0.277 0.000 0.938 249 T CA -1.234 60.995 62.100 0.216 0.000 1.119 249 T CB 0.911 69.918 68.868 0.232 0.000 0.891 249 T HN 0.104 nan 8.240 nan 0.000 0.526 250 P HA 0.396 nan 4.420 nan 0.000 0.278 250 P C -0.316 176.881 177.300 -0.171 0.000 1.258 250 P CA -0.700 62.440 63.100 0.065 0.000 0.811 250 P CB 0.623 32.324 31.700 0.002 0.000 1.063 251 C N 0.856 119.865 119.300 -0.485 0.000 2.505 251 C HA 0.823 5.282 4.460 -0.001 0.000 0.358 251 C C -0.385 174.369 174.990 -0.393 0.000 1.226 251 C CA -1.008 57.508 59.018 -0.837 0.000 1.900 251 C CB 0.263 27.092 27.740 -1.518 0.000 2.306 251 C HN 0.530 nan 8.230 nan 0.000 0.512 252 L N 1.730 122.775 121.223 -0.295 0.000 2.307 252 L HA 0.742 5.081 4.340 -0.001 0.000 0.284 252 L C -0.670 176.096 176.870 -0.172 0.000 1.023 252 L CA -0.759 53.972 54.840 -0.183 0.000 0.810 252 L CB 0.822 42.835 42.059 -0.077 0.000 1.231 252 L HN 0.760 nan 8.230 nan 0.000 0.423 253 I N 6.955 127.398 120.570 -0.211 0.000 2.420 253 I HA 0.366 4.535 4.170 -0.001 0.000 0.282 253 I C -2.254 173.718 176.117 -0.243 0.000 1.019 253 I CA -1.796 59.371 61.300 -0.222 0.000 1.130 253 I CB 1.618 39.364 38.000 -0.422 0.000 1.262 253 I HN 0.481 nan 8.210 nan 0.000 0.454 254 P HA 0.142 nan 4.420 nan 0.000 0.271 254 P C -0.716 176.584 177.300 -0.001 0.000 1.220 254 P CA -0.215 62.878 63.100 -0.011 0.000 0.768 254 P CB 0.526 32.258 31.700 0.053 0.000 0.848 255 C N 0.958 120.275 119.300 0.029 0.000 3.323 255 C HA 0.900 5.360 4.460 -0.001 0.000 0.324 255 C C -0.179 174.820 174.990 0.015 0.000 1.428 255 C CA -1.251 57.780 59.018 0.021 0.000 1.368 255 C CB 1.176 28.900 27.740 -0.027 0.000 1.731 255 C HN 0.592 nan 8.230 nan 0.000 0.455 256 A N 0.325 123.169 122.820 0.040 0.000 2.322 256 A HA 0.597 4.916 4.320 -0.001 0.000 0.269 256 A C 0.873 178.457 177.584 -0.001 0.000 1.094 256 A CA -0.258 51.760 52.037 -0.031 0.000 0.807 256 A CB 0.058 19.093 19.000 0.059 0.000 1.047 256 A HN 1.491 nan 8.150 nan 0.000 0.487 257 I N 0.816 121.308 120.570 -0.130 0.000 2.264 257 I HA -0.209 3.960 4.170 -0.001 0.000 0.248 257 I C 1.828 177.708 176.117 -0.395 0.000 1.111 257 I CA 2.488 63.656 61.300 -0.220 0.000 1.382 257 I CB -0.278 37.712 38.000 -0.018 0.000 1.060 257 I HN 0.783 nan 8.210 nan 0.000 0.418 258 D N -0.419 119.926 120.400 -0.092 0.000 2.371 258 D HA -0.199 4.440 4.640 -0.001 0.000 0.221 258 D C 1.630 177.890 176.300 -0.066 0.000 0.986 258 D CA 0.767 54.743 54.000 -0.040 0.000 0.899 258 D CB -0.629 40.416 40.800 0.407 0.000 0.902 258 D HN 0.554 nan 8.370 nan 0.000 0.530 259 Q N -0.170 119.634 119.800 0.007 0.000 2.403 259 Q HA 0.000 4.340 4.340 -0.001 0.000 0.203 259 Q C 0.943 177.076 176.000 0.221 0.000 0.932 259 Q CA 0.327 56.210 55.803 0.134 0.000 0.945 259 Q CB 0.235 29.137 28.738 0.273 0.000 1.045 259 Q HN 0.280 nan 8.270 nan 0.000 0.511 260 D N 1.258 121.641 120.400 -0.029 0.000 2.104 260 D HA -0.138 4.502 4.640 -0.001 0.000 0.194 260 D C -0.949 175.418 176.300 0.111 0.000 0.994 260 D CA 1.159 55.177 54.000 0.031 0.000 0.830 260 D CB -0.305 40.280 40.800 -0.359 0.000 0.959 260 D HN 0.128 nan 8.370 nan 0.000 0.452 261 P HA -0.136 nan 4.420 nan 0.000 0.216 261 P C 0.934 178.343 177.300 0.181 0.000 1.150 261 P CA 0.971 64.169 63.100 0.164 0.000 0.837 261 P CB -0.206 31.618 31.700 0.206 0.000 0.786 262 Y N -0.717 119.623 120.300 0.066 0.000 2.145 262 Y HA -0.193 4.357 4.550 -0.001 0.000 0.286 262 Y C 1.872 177.720 175.900 -0.087 0.000 1.145 262 Y CA 1.629 59.729 58.100 0.000 0.000 1.148 262 Y CB -0.841 37.479 38.460 -0.233 0.000 0.981 262 Y HN -0.195 nan 8.280 nan 0.000 0.507 263 F N 0.185 120.230 119.950 0.159 0.000 2.558 263 F HA 0.017 4.543 4.527 -0.001 0.000 0.298 263 F C 2.234 178.039 175.800 0.009 0.000 1.119 263 F CA 0.844 58.872 58.000 0.046 0.000 1.451 263 F CB -0.328 38.744 39.000 0.121 0.000 1.091 263 F HN -0.044 nan 8.300 nan 0.000 0.563 264 R N -0.391 120.217 120.500 0.181 0.000 2.115 264 R HA -0.081 4.258 4.340 -0.001 0.000 0.230 264 R C 2.147 178.487 176.300 0.067 0.000 1.111 264 R CA 1.210 57.385 56.100 0.126 0.000 0.976 264 R CB -0.667 29.707 30.300 0.124 0.000 0.870 264 R HN 0.180 nan 8.270 nan 0.000 0.445 265 V N 0.595 120.512 119.914 0.004 0.000 2.295 265 V HA -0.326 3.794 4.120 -0.001 0.000 0.246 265 V C 2.580 178.659 176.094 -0.025 0.000 1.049 265 V CA 1.694 63.981 62.300 -0.021 0.000 1.024 265 V CB -0.555 31.252 31.823 -0.026 0.000 0.648 265 V HN 0.523 nan 8.190 nan 0.000 0.447 266 C N 0.678 119.915 119.300 -0.106 0.000 2.413 266 C HA -0.203 4.257 4.460 -0.001 0.000 0.276 266 C C 3.014 178.099 174.990 0.158 0.000 1.236 266 C CA 1.562 60.580 59.018 0.001 0.000 1.735 266 C CB -1.069 26.672 27.740 0.003 0.000 2.031 266 C HN 0.535 nan 8.230 nan 0.000 0.474 267 R N 0.174 120.760 120.500 0.142 0.000 2.092 267 R HA -0.100 4.240 4.340 -0.001 0.000 0.231 267 R C 1.944 178.326 176.300 0.137 0.000 1.119 267 R CA 1.902 58.097 56.100 0.159 0.000 0.970 267 R CB -0.482 29.895 30.300 0.129 0.000 0.864 267 R HN 0.658 nan 8.270 nan 0.000 0.440 268 D N 0.020 120.481 120.400 0.100 0.000 2.117 268 D HA -0.112 4.528 4.640 -0.001 0.000 0.198 268 D C 1.706 178.048 176.300 0.070 0.000 0.982 268 D CA 0.867 54.910 54.000 0.072 0.000 0.828 268 D CB 0.186 41.017 40.800 0.051 0.000 0.967 268 D HN -0.080 nan 8.370 nan 0.000 0.464 269 V N 0.862 120.836 119.914 0.100 0.000 2.332 269 V HA -0.248 3.871 4.120 -0.001 0.000 0.248 269 V C 2.602 178.738 176.094 0.069 0.000 1.055 269 V CA 1.768 64.126 62.300 0.097 0.000 1.038 269 V CB -1.056 30.863 31.823 0.160 0.000 0.651 269 V HN 0.346 nan 8.190 nan 0.000 0.450 270 A N 0.065 123.012 122.820 0.212 0.000 1.873 270 A HA -0.328 3.991 4.320 -0.001 0.000 0.218 270 A C 2.037 179.611 177.584 -0.016 0.000 1.193 270 A CA 2.339 54.459 52.037 0.137 0.000 0.629 270 A CB -0.853 18.399 19.000 0.420 0.000 0.826 270 A HN 0.539 nan 8.150 nan 0.000 0.447 271 D N -0.402 120.016 120.400 0.031 0.000 2.106 271 D HA -0.164 4.476 4.640 -0.001 0.000 0.191 271 D C 1.941 178.201 176.300 -0.068 0.000 0.997 271 D CA 1.734 55.730 54.000 -0.006 0.000 0.834 271 D CB -0.324 40.486 40.800 0.017 0.000 0.956 271 D HN 0.537 nan 8.370 nan 0.000 0.448 272 K N -0.054 120.303 120.400 -0.073 0.000 2.147 272 K HA -0.014 4.306 4.320 -0.001 0.000 0.205 272 K C 1.975 178.461 176.600 -0.190 0.000 1.049 272 K CA 0.535 56.761 56.287 -0.100 0.000 0.936 272 K CB 0.007 32.467 32.500 -0.066 0.000 0.722 272 K HN 0.179 nan 8.250 nan 0.000 0.446 273 L N 0.564 121.600 121.223 -0.312 0.000 2.591 273 L HA 0.064 4.404 4.340 -0.001 0.000 0.228 273 L C -0.120 176.348 176.870 -0.671 0.000 1.133 273 L CA -0.019 54.474 54.840 -0.580 0.000 0.880 273 L CB -0.019 41.491 42.059 -0.915 0.000 1.033 273 L HN 0.097 nan 8.230 nan 0.000 0.450 274 K N -0.871 119.309 120.400 -0.366 0.000 3.117 274 K HA -0.207 4.112 4.320 -0.001 0.000 0.269 274 K C -0.764 175.763 176.600 -0.123 0.000 1.098 274 K CA 0.862 57.023 56.287 -0.209 0.000 0.785 274 K CB -2.390 30.015 32.500 -0.158 0.000 1.242 274 K HN 0.195 nan 8.250 nan 0.000 0.491 275 Y N 0.103 120.313 120.300 -0.151 0.000 2.565 275 Y HA 0.402 4.952 4.550 -0.001 0.000 0.325 275 Y C 1.322 177.231 175.900 0.014 0.000 1.221 275 Y CA -1.768 56.257 58.100 -0.126 0.000 1.316 275 Y CB 0.880 39.072 38.460 -0.447 0.000 1.404 275 Y HN -0.114 nan 8.280 nan 0.000 0.527 276 S N 0.764 116.645 115.700 0.301 0.000 2.513 276 S HA 0.255 4.724 4.470 -0.001 0.000 0.276 276 S C -0.447 174.321 174.600 0.280 0.000 1.254 276 S CA -0.916 57.419 58.200 0.225 0.000 1.053 276 S CB 0.182 63.485 63.200 0.172 0.000 0.958 276 S HN 0.307 nan 8.310 nan 0.000 0.491 277 K N 4.139 124.655 120.400 0.192 0.000 2.472 277 K HA 0.094 4.414 4.320 -0.001 0.000 0.280 277 K C -2.246 174.411 176.600 0.095 0.000 1.028 277 K CA -1.003 55.387 56.287 0.172 0.000 1.045 277 K CB -0.051 32.515 32.500 0.110 0.000 0.902 277 K HN 0.360 nan 8.250 nan 0.000 0.478 278 P HA 0.019 nan 4.420 nan 0.000 0.271 278 P C -0.943 176.307 177.300 -0.083 0.000 1.218 278 P CA -0.280 62.779 63.100 -0.070 0.000 0.780 278 P CB 0.953 32.564 31.700 -0.147 0.000 0.901 279 A N 3.559 126.302 122.820 -0.128 0.000 2.322 279 A HA 0.612 4.932 4.320 -0.001 0.000 0.269 279 A C -0.143 177.335 177.584 -0.177 0.000 1.094 279 A CA -0.533 51.437 52.037 -0.112 0.000 0.807 279 A CB -0.016 18.927 19.000 -0.095 0.000 1.047 279 A HN 0.529 nan 8.150 nan 0.000 0.487 280 L N 1.170 122.274 121.223 -0.198 0.000 2.381 280 L HA 0.555 4.894 4.340 -0.001 0.000 0.268 280 L C -0.984 175.634 176.870 -0.420 0.000 0.997 280 L CA -0.381 54.229 54.840 -0.383 0.000 0.818 280 L CB 1.805 43.556 42.059 -0.514 0.000 1.310 280 L HN 0.555 nan 8.230 nan 0.000 0.416 281 L N 2.310 123.288 121.223 -0.408 0.000 2.343 281 L HA 0.435 4.775 4.340 -0.001 0.000 0.278 281 L C -0.850 175.883 176.870 -0.229 0.000 0.996 281 L CA -0.507 54.144 54.840 -0.315 0.000 0.831 281 L CB 1.378 43.336 42.059 -0.169 0.000 1.232 281 L HN 0.553 nan 8.230 nan 0.000 0.413 282 H N 0.719 119.698 119.070 -0.152 0.000 2.527 282 H HA 0.399 4.954 4.556 -0.001 0.000 0.321 282 H C 0.108 175.135 175.328 -0.501 0.000 1.087 282 H CA -0.396 55.457 56.048 -0.326 0.000 1.337 282 H CB 1.254 30.694 29.762 -0.538 0.000 1.440 282 H HN 0.555 nan 8.280 nan 0.000 0.490 283 S N 3.050 118.444 115.700 -0.510 0.000 2.651 283 S HA 0.486 4.956 4.470 -0.001 0.000 0.291 283 S C 0.269 174.635 174.600 -0.389 0.000 1.141 283 S CA -1.224 56.444 58.200 -0.886 0.000 1.027 283 S CB 1.612 63.887 63.200 -1.542 0.000 1.043 283 S HN 0.581 nan 8.310 nan 0.000 0.530 284 R N -0.203 120.014 120.500 -0.471 0.000 2.801 284 R HA 0.279 4.619 4.340 -0.001 0.000 0.273 284 R C -0.645 175.374 176.300 -0.469 0.000 1.080 284 R CA -0.126 55.544 56.100 -0.715 0.000 1.197 284 R CB 0.067 29.762 30.300 -1.009 0.000 1.109 284 R HN 0.587 nan 8.270 nan 0.000 0.535 285 F N 0.746 120.737 119.950 0.068 0.000 2.429 285 F HA 0.138 4.665 4.527 -0.001 0.000 0.348 285 F C 0.531 176.365 175.800 0.057 0.000 1.109 285 F CA -0.506 57.546 58.000 0.087 0.000 1.232 285 F CB 0.135 39.227 39.000 0.154 0.000 1.157 285 F HN 0.269 nan 8.300 nan 0.000 0.564 286 F N 5.059 125.066 119.950 0.094 0.000 2.504 286 F HA 0.318 4.845 4.527 -0.000 0.000 0.369 286 F C -1.936 173.994 175.800 0.217 0.000 1.082 286 F CA -2.509 55.528 58.000 0.061 0.000 1.216 286 F CB 0.029 39.024 39.000 -0.007 0.000 1.108 286 F HN 0.272 nan 8.300 nan 0.000 0.554 287 P HA 0.192 nan 4.420 nan 0.000 0.267 287 P C -1.006 176.340 177.300 0.076 0.000 1.205 287 P CA -0.249 62.850 63.100 -0.002 0.000 0.765 287 P CB 0.558 32.241 31.700 -0.029 0.000 0.828 288 A N 2.829 125.713 122.820 0.107 0.000 2.445 288 A HA 0.043 4.362 4.320 -0.001 0.000 0.242 288 A C 1.382 179.029 177.584 0.105 0.000 1.075 288 A CA -0.344 51.776 52.037 0.138 0.000 0.777 288 A CB -0.240 18.797 19.000 0.062 0.000 1.013 288 A HN 0.650 nan 8.150 nan 0.000 0.493 289 L N 1.081 122.395 121.223 0.152 0.000 2.013 289 L HA -0.222 4.117 4.340 -0.001 0.000 0.212 289 L C 2.218 179.119 176.870 0.051 0.000 1.073 289 L CA 2.345 57.242 54.840 0.096 0.000 0.753 289 L CB -0.548 41.569 42.059 0.096 0.000 0.890 289 L HN 0.808 nan 8.230 nan 0.000 0.432 290 Q N -0.267 119.569 119.800 0.060 0.000 2.365 290 Q HA 0.289 4.628 4.340 -0.001 0.000 0.203 290 Q C 0.888 176.911 176.000 0.038 0.000 0.929 290 Q CA 0.389 56.249 55.803 0.095 0.000 0.948 290 Q CB -0.043 28.742 28.738 0.079 0.000 1.043 290 Q HN 0.642 nan 8.270 nan 0.000 0.505 301 D N -0.240 120.219 120.400 0.099 0.000 2.340 301 D HA -0.048 4.592 4.640 -0.001 0.000 0.217 301 D C 1.053 177.303 176.300 -0.084 0.000 1.081 301 D CA 0.271 54.404 54.000 0.221 0.000 0.842 301 D CB 0.052 41.062 40.800 0.349 0.000 0.934 301 D HN 0.306 nan 8.370 nan 0.000 0.511 302 T N -2.635 111.770 114.554 -0.249 0.000 3.086 302 T HA -0.002 4.348 4.350 -0.001 0.000 0.250 302 T C 1.643 176.020 174.700 -0.538 0.000 1.074 302 T CA 0.792 62.500 62.100 -0.654 0.000 0.988 302 T CB -0.076 68.177 68.868 -1.024 0.000 0.988 302 T HN 0.111 nan 8.240 nan 0.000 0.530 303 T N -1.331 113.050 114.554 -0.290 0.000 3.044 303 T HA 0.683 5.033 4.350 -0.001 0.000 0.250 303 T C 0.562 175.151 174.700 -0.184 0.000 1.081 303 T CA 0.119 62.114 62.100 -0.176 0.000 1.040 303 T CB 0.111 68.936 68.868 -0.071 0.000 0.962 303 T HN 0.634 nan 8.240 nan 0.000 0.506 304 A N 0.551 123.135 122.820 -0.394 0.000 2.604 304 A HA 0.685 5.004 4.320 -0.001 0.000 0.295 304 A C -1.184 175.864 177.584 -0.893 0.000 1.067 304 A CA -0.998 50.699 52.037 -0.568 0.000 0.683 304 A CB 0.955 19.500 19.000 -0.760 0.000 1.281 304 A HN 0.366 nan 8.150 nan 0.000 0.407 305 I N 1.646 121.870 120.570 -0.577 0.000 2.395 305 I HA 0.353 4.523 4.170 -0.001 0.000 0.289 305 I C -0.929 174.811 176.117 -0.628 0.000 1.023 305 I CA 0.007 61.001 61.300 -0.509 0.000 1.350 305 I CB 0.625 38.514 38.000 -0.184 0.000 1.409 305 I HN 0.490 nan 8.210 nan 0.000 0.507 306 F N 5.205 125.068 119.950 -0.145 0.000 2.470 306 F HA 0.359 4.886 4.527 -0.001 0.000 0.329 306 F C 1.059 176.798 175.800 -0.101 0.000 1.072 306 F CA -1.026 56.892 58.000 -0.137 0.000 0.989 306 F CB 0.796 39.734 39.000 -0.104 0.000 1.193 306 F HN 0.343 nan 8.300 nan 0.000 0.481 307 M N 0.269 119.927 119.600 0.098 0.000 2.630 307 M HA -0.043 4.437 4.480 -0.001 0.000 0.254 307 M C 1.529 177.897 176.300 0.115 0.000 1.092 307 M CA 0.849 56.131 55.300 -0.030 0.000 1.087 307 M CB -1.733 30.690 32.600 -0.296 0.000 1.453 307 M HN 0.715 nan 8.290 nan 0.000 0.509 308 T N -3.568 111.070 114.554 0.141 0.000 3.086 308 T HA 0.111 4.460 4.350 -0.001 0.000 0.250 308 T C 0.411 175.174 174.700 0.106 0.000 1.074 308 T CA -0.409 61.761 62.100 0.116 0.000 0.988 308 T CB 0.034 68.945 68.868 0.072 0.000 0.988 308 T HN 0.067 nan 8.240 nan 0.000 0.530 309 D N 3.987 124.461 120.400 0.122 0.000 2.443 309 D HA 0.188 4.828 4.640 -0.001 0.000 0.239 309 D C 0.923 177.262 176.300 0.066 0.000 1.136 309 D CA 0.383 54.442 54.000 0.098 0.000 0.879 309 D CB 1.237 42.083 40.800 0.076 0.000 1.195 309 D HN 0.476 nan 8.370 nan 0.000 0.443 310 T N -0.193 114.396 114.554 0.057 0.000 2.813 310 T HA 0.193 4.542 4.350 -0.001 0.000 0.297 310 T C -1.750 172.972 174.700 0.037 0.000 1.036 310 T CA -1.328 60.798 62.100 0.044 0.000 1.044 310 T CB 0.974 69.865 68.868 0.039 0.000 0.993 310 T HN 0.026 nan 8.240 nan 0.000 0.535 311 P HA -0.092 nan 4.420 nan 0.000 0.216 311 P C 1.517 178.833 177.300 0.027 0.000 1.153 311 P CA 1.214 64.331 63.100 0.027 0.000 0.858 311 P CB 0.054 31.767 31.700 0.023 0.000 0.789 312 K N -0.108 120.308 120.400 0.027 0.000 2.097 312 K HA -0.171 4.149 4.320 -0.001 0.000 0.205 312 K C 2.118 178.738 176.600 0.033 0.000 1.050 312 K CA 1.301 57.604 56.287 0.026 0.000 0.938 312 K CB -0.225 32.289 32.500 0.023 0.000 0.718 312 K HN 0.107 nan 8.250 nan 0.000 0.442 313 Q N 0.350 120.175 119.800 0.041 0.000 2.119 313 Q HA -0.096 4.243 4.340 -0.001 0.000 0.201 313 Q C 2.127 178.157 176.000 0.049 0.000 0.972 313 Q CA 1.415 57.250 55.803 0.053 0.000 0.847 313 Q CB -0.039 28.737 28.738 0.064 0.000 0.903 313 Q HN 0.375 nan 8.270 nan 0.000 0.433 314 I N 0.606 121.199 120.570 0.037 0.000 2.179 314 I HA -0.330 3.839 4.170 -0.001 0.000 0.242 314 I C 2.702 178.841 176.117 0.037 0.000 1.088 314 I CA 1.295 62.614 61.300 0.032 0.000 1.357 314 I CB -0.341 37.674 38.000 0.024 0.000 1.051 314 I HN 0.313 nan 8.210 nan 0.000 0.409 315 Q N 1.438 121.256 119.800 0.030 0.000 2.030 315 Q HA -0.267 4.072 4.340 -0.001 0.000 0.204 315 Q C 2.218 178.227 176.000 0.015 0.000 0.986 315 Q CA 1.852 57.667 55.803 0.020 0.000 0.843 315 Q CB 0.027 28.773 28.738 0.014 0.000 0.904 315 Q HN 0.423 nan 8.270 nan 0.000 0.420 316 K N 0.111 120.524 120.400 0.022 0.000 2.057 316 K HA -0.141 4.179 4.320 -0.001 0.000 0.207 316 K C 2.208 178.827 176.600 0.031 0.000 1.049 316 K CA 1.389 57.684 56.287 0.013 0.000 0.931 316 K CB -0.002 32.516 32.500 0.031 0.000 0.714 316 K HN 0.168 nan 8.250 nan 0.000 0.440 317 K N 0.480 120.939 120.400 0.100 0.000 2.057 317 K HA -0.059 4.261 4.320 -0.001 0.000 0.206 317 K C 2.126 178.812 176.600 0.143 0.000 1.050 317 K CA 0.885 57.298 56.287 0.211 0.000 0.935 317 K CB -0.035 32.552 32.500 0.145 0.000 0.715 317 K HN 0.044 nan 8.250 nan 0.000 0.439 318 I N 2.195 122.808 120.570 0.073 0.000 2.142 318 I HA -0.282 3.888 4.170 -0.001 0.000 0.240 318 I C 1.847 177.955 176.117 -0.016 0.000 1.078 318 I CA 1.470 62.789 61.300 0.032 0.000 1.343 318 I CB -1.249 36.768 38.000 0.028 0.000 1.046 318 I HN 0.209 nan 8.210 nan 0.000 0.405 319 N N 0.967 119.647 118.700 -0.034 0.000 2.120 319 N HA -0.217 4.523 4.740 -0.001 0.000 0.188 319 N C 1.885 177.318 175.510 -0.127 0.000 1.024 319 N CA 1.355 54.362 53.050 -0.071 0.000 0.852 319 N CB -0.248 38.200 38.487 -0.064 0.000 1.003 319 N HN 0.435 nan 8.380 nan 0.000 0.424 320 K N -0.781 119.495 120.400 -0.206 0.000 2.166 320 K HA 0.011 4.330 4.320 -0.001 0.000 0.201 320 K C 1.031 177.342 176.600 -0.482 0.000 1.052 320 K CA 0.736 56.762 56.287 -0.436 0.000 0.969 320 K CB 0.147 32.215 32.500 -0.720 0.000 0.761 320 K HN 0.188 nan 8.250 nan 0.000 0.459 321 Y N -0.282 120.010 120.300 -0.013 0.000 2.483 321 Y HA 0.378 4.928 4.550 -0.001 0.000 0.258 321 Y C 0.480 176.380 175.900 -0.001 0.000 1.083 321 Y CA -0.491 57.608 58.100 -0.002 0.000 1.283 321 Y CB 0.655 39.113 38.460 -0.003 0.000 1.178 321 Y HN -0.039 nan 8.280 nan 0.000 0.515 322 A N 1.326 124.198 122.820 0.087 0.000 2.491 322 A HA 0.077 4.396 4.320 -0.001 0.000 0.261 322 A C -0.523 177.076 177.584 0.025 0.000 1.101 322 A CA -0.301 51.741 52.037 0.007 0.000 0.772 322 A CB -0.766 18.178 19.000 -0.093 0.000 1.043 322 A HN 0.336 nan 8.150 nan 0.000 0.501 323 F N 3.753 123.655 119.950 -0.080 0.000 2.578 323 F HA 0.278 4.805 4.527 -0.001 0.000 0.381 323 F C 0.913 176.678 175.800 -0.058 0.000 1.069 323 F CA 0.911 58.877 58.000 -0.056 0.000 1.231 323 F CB 0.603 39.571 39.000 -0.053 0.000 1.086 323 F HN 0.478 nan 8.300 nan 0.000 0.564 324 S N 3.955 119.239 115.700 -0.693 0.000 2.508 324 S HA 0.498 4.967 4.470 -0.001 0.000 0.284 324 S C 0.862 175.103 174.600 -0.599 0.000 1.192 324 S CA -0.186 57.740 58.200 -0.457 0.000 1.070 324 S CB 1.107 64.145 63.200 -0.271 0.000 1.004 324 S HN 0.955 nan 8.310 nan 0.000 0.493 325 G N 3.131 111.852 108.800 -0.132 0.000 3.141 325 G HA2 0.394 4.353 3.960 -0.001 0.000 0.218 325 G HA3 0.394 4.353 3.960 -0.001 0.000 0.218 325 G C 0.562 175.460 174.900 -0.002 0.000 1.170 325 G CA 0.009 45.108 45.100 -0.001 0.000 0.769 325 G HN 0.868 nan 8.290 nan 0.000 0.546 326 G N -0.722 108.086 108.800 0.013 0.000 2.535 326 G HA2 0.489 4.449 3.960 -0.001 0.000 0.303 326 G HA3 0.489 4.449 3.960 -0.001 0.000 0.303 326 G C -0.207 174.688 174.900 -0.008 0.000 1.237 326 G CA -0.465 44.648 45.100 0.022 0.000 0.986 326 G HN 0.111 nan 8.290 nan 0.000 0.494 327 Q N -0.769 119.104 119.800 0.122 0.000 2.256 327 Q HA 0.193 4.533 4.340 -0.001 0.000 0.232 327 Q C 1.643 177.630 176.000 -0.023 0.000 0.965 327 Q CA -0.569 55.236 55.803 0.004 0.000 0.908 327 Q CB 1.417 30.148 28.738 -0.012 0.000 1.209 327 Q HN 0.496 nan 8.270 nan 0.000 0.489 328 V N -1.706 118.181 119.914 -0.044 0.000 3.305 328 V HA 0.034 4.154 4.120 -0.001 0.000 0.269 328 V C 0.637 176.702 176.094 -0.047 0.000 1.157 328 V CA 0.973 63.241 62.300 -0.053 0.000 1.157 328 V CB -0.547 31.247 31.823 -0.049 0.000 0.772 328 V HN 0.610 nan 8.190 nan 0.000 0.498 329 S N -1.728 113.950 115.700 -0.036 0.000 2.595 329 S HA 0.838 5.307 4.470 -0.001 0.000 0.281 329 S C 0.781 175.366 174.600 -0.024 0.000 1.117 329 S CA -0.113 58.066 58.200 -0.036 0.000 0.873 329 S CB 1.815 64.997 63.200 -0.031 0.000 1.108 329 S HN 0.718 nan 8.310 nan 0.000 0.477 330 A N 1.336 124.134 122.820 -0.038 0.000 1.902 330 A HA -0.056 4.264 4.320 -0.001 0.000 0.217 330 A C 1.679 179.267 177.584 0.006 0.000 1.181 330 A CA 1.945 53.965 52.037 -0.028 0.000 0.623 330 A CB -1.170 17.802 19.000 -0.046 0.000 0.818 330 A HN 0.881 nan 8.150 nan 0.000 0.443 331 D N -0.205 120.189 120.400 -0.011 0.000 2.104 331 D HA -0.133 4.506 4.640 -0.001 0.000 0.194 331 D C 1.790 178.079 176.300 -0.017 0.000 0.994 331 D CA 1.108 55.099 54.000 -0.015 0.000 0.830 331 D CB -0.363 40.425 40.800 -0.021 0.000 0.959 331 D HN 0.261 nan 8.370 nan 0.000 0.452 332 L N 0.188 121.400 121.223 -0.018 0.000 2.083 332 L HA -0.157 4.182 4.340 -0.001 0.000 0.209 332 L C 2.228 179.071 176.870 -0.047 0.000 1.083 332 L CA 1.509 56.328 54.840 -0.035 0.000 0.752 332 L CB -0.958 41.080 42.059 -0.035 0.000 0.899 332 L HN 0.172 nan 8.230 nan 0.000 0.433 333 H N -0.868 118.130 119.070 -0.119 0.000 2.357 333 H HA -0.060 4.496 4.556 -0.001 0.000 0.301 333 H C 2.215 177.451 175.328 -0.153 0.000 1.082 333 H CA 1.280 57.230 56.048 -0.163 0.000 1.342 333 H CB 0.264 29.922 29.762 -0.173 0.000 1.389 333 H HN 0.031 nan 8.280 nan 0.000 0.511 334 R N 0.402 120.901 120.500 -0.001 0.000 2.096 334 R HA -0.124 4.216 4.340 -0.001 0.000 0.235 334 R C 2.190 178.432 176.300 -0.096 0.000 1.127 334 R CA 1.484 57.557 56.100 -0.045 0.000 0.968 334 R CB -0.520 29.768 30.300 -0.019 0.000 0.861 334 R HN 0.485 nan 8.270 nan 0.000 0.440 335 E N 0.740 120.885 120.200 -0.093 0.000 2.051 335 E HA -0.014 4.336 4.350 -0.001 0.000 0.189 335 E C 1.812 178.335 176.600 -0.128 0.000 0.979 335 E CA 1.031 57.375 56.400 -0.093 0.000 0.803 335 E CB -0.018 29.640 29.700 -0.070 0.000 0.761 335 E HN 0.298 nan 8.360 nan 0.000 0.451 336 L N -0.960 120.160 121.223 -0.171 0.000 2.515 336 L HA 0.394 4.734 4.340 -0.001 0.000 0.223 336 L C 1.081 177.780 176.870 -0.286 0.000 1.079 336 L CA 0.026 54.751 54.840 -0.192 0.000 0.857 336 L CB -0.092 41.868 42.059 -0.165 0.000 1.050 336 L HN 0.311 nan 8.230 nan 0.000 0.476 337 G N -0.092 108.444 108.800 -0.440 0.000 2.814 337 G HA2 -0.029 3.930 3.960 -0.001 0.000 0.677 337 G HA3 -0.029 3.930 3.960 -0.001 0.000 0.677 337 G C -0.146 174.255 174.900 -0.832 0.000 1.429 337 G CA -0.571 44.136 45.100 -0.654 0.000 0.868 337 G HN 0.401 nan 8.290 nan 0.000 0.553 338 G N -0.906 107.281 108.800 -1.022 0.000 2.471 338 G HA2 0.621 4.581 3.960 -0.001 0.000 0.332 338 G HA3 0.621 4.581 3.960 -0.001 0.000 0.332 338 G C -0.269 174.361 174.900 -0.450 0.000 1.176 338 G CA -0.023 44.554 45.100 -0.873 0.000 0.949 338 G HN 0.946 nan 8.290 nan 0.000 0.488 339 N N 1.018 119.621 118.700 -0.163 0.000 2.558 339 N HA 0.315 5.054 4.740 -0.001 0.000 0.242 339 N C -1.639 173.908 175.510 0.061 0.000 0.979 339 N CA -2.132 50.878 53.050 -0.067 0.000 0.931 339 N CB 2.472 40.933 38.487 -0.044 0.000 1.122 339 N HN 0.116 nan 8.380 nan 0.000 0.508 340 P HA -0.037 nan 4.420 nan 0.000 0.229 340 P C 0.164 177.417 177.300 -0.078 0.000 1.160 340 P CA 0.749 63.689 63.100 -0.268 0.000 0.777 340 P CB 0.461 31.593 31.700 -0.947 0.000 0.814 341 D N 0.212 120.600 120.400 -0.019 0.000 2.178 341 D HA -0.095 4.544 4.640 -0.001 0.000 0.201 341 D C 1.808 178.174 176.300 0.110 0.000 0.980 341 D CA 1.432 55.494 54.000 0.105 0.000 0.842 341 D CB -0.196 40.659 40.800 0.092 0.000 0.948 341 D HN 0.219 nan 8.370 nan 0.000 0.472 342 V N -1.724 118.257 119.914 0.112 0.000 3.643 342 V HA 0.156 4.276 4.120 -0.001 0.000 0.280 342 V C 0.249 176.476 176.094 0.222 0.000 1.351 342 V CA -0.349 62.050 62.300 0.165 0.000 1.073 342 V CB -0.157 31.805 31.823 0.232 0.000 0.863 342 V HN -0.232 nan 8.190 nan 0.000 0.436 343 D N 0.539 121.020 120.400 0.134 0.000 2.346 343 D HA 0.250 4.890 4.640 -0.001 0.000 0.260 343 D C 1.164 177.439 176.300 -0.041 0.000 1.252 343 D CA 0.323 54.358 54.000 0.060 0.000 0.895 343 D CB 1.699 42.490 40.800 -0.015 0.000 1.097 343 D HN -0.002 nan 8.370 nan 0.000 0.489 344 V N 4.392 124.245 119.914 -0.101 0.000 2.343 344 V HA -0.254 3.865 4.120 -0.001 0.000 0.247 344 V C 2.272 178.052 176.094 -0.524 0.000 1.051 344 V CA 2.111 64.176 62.300 -0.392 0.000 1.036 344 V CB -0.736 30.826 31.823 -0.435 0.000 0.654 344 V HN 0.776 nan 8.190 nan 0.000 0.451 345 A N -0.778 121.854 122.820 -0.313 0.000 1.883 345 A HA -0.303 4.017 4.320 -0.001 0.000 0.217 345 A C 2.176 179.647 177.584 -0.189 0.000 1.186 345 A CA 2.294 54.198 52.037 -0.222 0.000 0.624 345 A CB -0.861 18.046 19.000 -0.156 0.000 0.822 345 A HN 0.661 nan 8.150 nan 0.000 0.444 346 Y N 0.254 120.376 120.300 -0.298 0.000 2.181 346 Y HA -0.246 4.304 4.550 -0.001 0.000 0.288 346 Y C 2.622 178.362 175.900 -0.267 0.000 1.146 346 Y CA 2.229 60.169 58.100 -0.267 0.000 1.164 346 Y CB -0.139 38.135 38.460 -0.310 0.000 0.982 346 Y HN 0.301 nan 8.280 nan 0.000 0.515 347 Q N -0.559 119.031 119.800 -0.350 0.000 2.050 347 Q HA -0.215 4.125 4.340 -0.001 0.000 0.202 347 Q C 2.119 177.446 176.000 -1.121 0.000 0.980 347 Q CA 1.779 57.151 55.803 -0.717 0.000 0.840 347 Q CB -0.978 27.477 28.738 -0.473 0.000 0.898 347 Q HN 0.572 nan 8.270 nan 0.000 0.424 348 Y N 0.727 120.601 120.300 -0.710 0.000 2.145 348 Y HA -0.142 4.408 4.550 -0.001 0.000 0.286 348 Y C 2.373 178.178 175.900 -0.159 0.000 1.145 348 Y CA 0.188 58.106 58.100 -0.303 0.000 1.148 348 Y CB -1.011 37.440 38.460 -0.015 0.000 0.981 348 Y HN 0.085 nan 8.280 nan 0.000 0.507 349 L N -0.173 121.001 121.223 -0.081 0.000 2.013 349 L HA -0.292 4.048 4.340 -0.001 0.000 0.212 349 L C 2.536 179.305 176.870 -0.168 0.000 1.073 349 L CA 2.313 57.105 54.840 -0.080 0.000 0.753 349 L CB -0.570 41.406 42.059 -0.138 0.000 0.890 349 L HN 0.387 nan 8.230 nan 0.000 0.432 350 S N -0.825 114.582 115.700 -0.489 0.000 2.423 350 S HA -0.143 4.327 4.470 -0.001 0.000 0.231 350 S C 1.737 176.318 174.600 -0.032 0.000 1.014 350 S CA 0.687 58.666 58.200 -0.368 0.000 0.965 350 S CB -0.538 62.294 63.200 -0.614 0.000 0.785 350 S HN 0.359 nan 8.310 nan 0.000 0.495 351 F N 0.800 120.653 119.950 -0.162 0.000 2.293 351 F HA 0.338 4.864 4.527 -0.001 0.000 0.297 351 F C 1.354 176.919 175.800 -0.392 0.000 1.089 351 F CA -0.431 57.355 58.000 -0.356 0.000 1.377 351 F CB -0.970 37.589 39.000 -0.736 0.000 1.051 351 F HN 0.230 nan 8.300 nan 0.000 0.511 352 F N -0.241 119.823 119.950 0.191 0.000 2.682 352 F HA 0.269 4.795 4.527 -0.001 0.000 0.308 352 F C 0.650 176.458 175.800 0.013 0.000 1.093 352 F CA -0.301 57.702 58.000 0.005 0.000 1.244 352 F CB 0.047 38.895 39.000 -0.253 0.000 1.052 352 F HN -0.311 nan 8.300 nan 0.000 0.573 353 K N 0.994 121.462 120.400 0.113 0.000 2.376 353 K HA 0.215 4.534 4.320 -0.001 0.000 0.257 353 K C -1.475 175.025 176.600 -0.167 0.000 0.939 353 K CA -0.560 55.721 56.287 -0.011 0.000 0.809 353 K CB 1.198 33.695 32.500 -0.006 0.000 1.121 353 K HN -0.209 nan 8.250 nan 0.000 0.425 354 D N 3.492 123.682 120.400 -0.349 0.000 2.467 354 D HA 0.181 4.820 4.640 -0.001 0.000 0.220 354 D C -1.443 174.707 176.300 -0.249 0.000 1.103 354 D CA 0.053 53.715 54.000 -0.564 0.000 0.886 354 D CB 0.590 40.886 40.800 -0.840 0.000 1.025 354 D HN 0.481 nan 8.370 nan 0.000 0.514 355 D N 3.458 123.786 120.400 -0.121 0.000 2.362 355 D HA 0.042 4.681 4.640 -0.001 0.000 0.228 355 D C 0.060 176.401 176.300 0.067 0.000 1.326 355 D CA -0.333 53.659 54.000 -0.014 0.000 0.927 355 D CB 0.805 41.611 40.800 0.009 0.000 1.501 355 D HN 0.075 nan 8.370 nan 0.000 0.519 356 D N 1.150 121.567 120.400 0.029 0.000 2.149 356 D HA -0.107 4.533 4.640 -0.001 0.000 0.198 356 D C 2.144 178.486 176.300 0.069 0.000 0.990 356 D CA 0.956 54.982 54.000 0.043 0.000 0.839 356 D CB 0.517 41.328 40.800 0.018 0.000 0.948 356 D HN 0.283 nan 8.370 nan 0.000 0.460 357 V N 0.555 120.518 119.914 0.083 0.000 2.283 357 V HA -0.195 3.924 4.120 -0.001 0.000 0.243 357 V C 2.141 178.308 176.094 0.123 0.000 1.039 357 V CA 1.252 63.604 62.300 0.087 0.000 1.016 357 V CB -0.648 31.223 31.823 0.080 0.000 0.650 357 V HN 0.101 nan 8.190 nan 0.000 0.449 358 F N 0.257 120.220 119.950 0.022 0.000 2.095 358 F HA -0.215 4.312 4.527 -0.001 0.000 0.298 358 F C 2.076 177.917 175.800 0.068 0.000 1.104 358 F CA 1.694 59.715 58.000 0.035 0.000 1.232 358 F CB -0.204 38.806 39.000 0.016 0.000 0.987 358 F HN 0.036 nan 8.300 nan 0.000 0.475 359 L N 1.025 122.348 121.223 0.167 0.000 2.046 359 L HA -0.202 4.138 4.340 -0.001 0.000 0.208 359 L C 2.462 179.412 176.870 0.134 0.000 1.077 359 L CA 1.755 56.675 54.840 0.134 0.000 0.747 359 L CB -1.411 40.745 42.059 0.163 0.000 0.896 359 L HN 0.203 nan 8.230 nan 0.000 0.432 360 K N -0.296 120.150 120.400 0.076 0.000 2.057 360 K HA -0.242 4.078 4.320 -0.001 0.000 0.207 360 K C 2.082 178.712 176.600 0.049 0.000 1.049 360 K CA 1.669 57.991 56.287 0.058 0.000 0.931 360 K CB -0.037 32.479 32.500 0.026 0.000 0.714 360 K HN 0.353 nan 8.250 nan 0.000 0.440 361 E N 0.107 120.294 120.200 -0.022 0.000 2.058 361 E HA -0.222 4.127 4.350 -0.001 0.000 0.194 361 E C 2.013 178.558 176.600 -0.092 0.000 0.997 361 E CA 1.689 58.049 56.400 -0.066 0.000 0.801 361 E CB -0.069 29.562 29.700 -0.114 0.000 0.746 361 E HN 0.444 nan 8.360 nan 0.000 0.450 362 C N 0.091 119.285 119.300 -0.177 0.000 2.429 362 C HA -0.150 4.310 4.460 -0.001 0.000 0.277 362 C C 2.473 177.442 174.990 -0.036 0.000 1.262 362 C CA 0.825 59.770 59.018 -0.123 0.000 1.733 362 C CB -1.236 26.427 27.740 -0.127 0.000 2.010 362 C HN 0.567 nan 8.230 nan 0.000 0.483 363 Y N 2.117 122.323 120.300 -0.157 0.000 2.097 363 Y HA -0.208 4.342 4.550 -0.001 0.000 0.282 363 Y C 2.269 178.079 175.900 -0.151 0.000 1.152 363 Y CA 2.209 60.113 58.100 -0.326 0.000 1.136 363 Y CB -0.395 37.904 38.460 -0.269 0.000 0.975 363 Y HN 0.334 nan 8.280 nan 0.000 0.498 364 D N -0.239 120.207 120.400 0.076 0.000 2.117 364 D HA -0.135 4.505 4.640 -0.001 0.000 0.198 364 D C 1.938 178.220 176.300 -0.030 0.000 0.982 364 D CA 1.395 55.409 54.000 0.022 0.000 0.828 364 D CB -0.227 40.605 40.800 0.052 0.000 0.967 364 D HN 0.388 nan 8.370 nan 0.000 0.464 365 K N -0.455 119.939 120.400 -0.010 0.000 2.288 365 K HA -0.117 4.202 4.320 -0.001 0.000 0.201 365 K C 1.915 178.540 176.600 0.042 0.000 1.048 365 K CA 0.317 56.606 56.287 0.003 0.000 0.956 365 K CB 0.012 32.516 32.500 0.007 0.000 0.746 365 K HN 0.144 nan 8.250 nan 0.000 0.461 366 Y N 2.103 122.320 120.300 -0.138 0.000 2.184 366 Y HA -0.129 4.420 4.550 -0.001 0.000 0.290 366 Y C 1.826 177.597 175.900 -0.215 0.000 1.129 366 Y CA 1.372 59.393 58.100 -0.131 0.000 1.144 366 Y CB 0.147 38.474 38.460 -0.221 0.000 0.995 366 Y HN -0.140 nan 8.280 nan 0.000 0.513 367 K N -0.519 119.759 120.400 -0.204 0.000 2.097 367 K HA -0.133 4.186 4.320 -0.001 0.000 0.206 367 K C 2.145 178.600 176.600 -0.242 0.000 1.049 367 K CA 1.593 57.714 56.287 -0.277 0.000 0.933 367 K CB -0.279 32.069 32.500 -0.253 0.000 0.717 367 K HN 0.364 nan 8.250 nan 0.000 0.442 368 S N -0.718 114.881 115.700 -0.168 0.000 2.522 368 S HA 0.060 4.529 4.470 -0.001 0.000 0.227 368 S C 1.497 176.002 174.600 -0.158 0.000 0.986 368 S CA 0.574 58.693 58.200 -0.135 0.000 0.929 368 S CB 0.178 63.332 63.200 -0.077 0.000 0.769 368 S HN 0.453 nan 8.310 nan 0.000 0.529 369 G N 1.160 109.829 108.800 -0.217 0.000 2.179 369 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.260 369 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.260 369 G C 0.550 175.472 174.900 0.037 0.000 0.977 369 G CA 0.435 45.423 45.100 -0.185 0.000 0.641 369 G HN 0.586 nan 8.290 nan 0.000 0.533 370 E N -0.747 119.459 120.200 0.009 0.000 2.274 370 E HA 0.192 4.541 4.350 -0.001 0.000 0.194 370 E C 1.130 177.764 176.600 0.055 0.000 0.996 370 E CA 0.362 56.778 56.400 0.026 0.000 0.840 370 E CB 0.337 30.040 29.700 0.005 0.000 0.772 370 E HN 0.488 nan 8.360 nan 0.000 0.491 371 L N 2.048 123.337 121.223 0.109 0.000 2.313 371 L HA 0.347 4.687 4.340 -0.001 0.000 0.283 371 L C -0.653 176.312 176.870 0.159 0.000 1.013 371 L CA -0.494 54.429 54.840 0.139 0.000 0.816 371 L CB 1.000 43.172 42.059 0.189 0.000 1.236 371 L HN 0.002 nan 8.230 nan 0.000 0.419 372 L N 2.418 123.631 121.223 -0.016 0.000 2.421 372 L HA 0.213 4.553 4.340 -0.001 0.000 0.263 372 L C 1.567 178.397 176.870 -0.066 0.000 1.122 372 L CA -0.026 54.646 54.840 -0.280 0.000 0.804 372 L CB 1.582 43.499 42.059 -0.236 0.000 1.150 372 L HN 0.677 nan 8.230 nan 0.000 0.457 373 S N 1.680 117.280 115.700 -0.166 0.000 2.365 373 S HA -0.174 4.296 4.470 -0.001 0.000 0.225 373 S C 1.748 176.330 174.600 -0.029 0.000 1.039 373 S CA 1.955 60.182 58.200 0.045 0.000 1.033 373 S CB -0.400 62.773 63.200 -0.045 0.000 0.887 373 S HN 0.935 nan 8.310 nan 0.000 0.447 374 G N 0.273 109.031 108.800 -0.071 0.000 2.432 374 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.219 374 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.219 374 G C 1.312 176.191 174.900 -0.036 0.000 1.135 374 G CA 0.858 45.924 45.100 -0.057 0.000 0.767 374 G HN 0.665 nan 8.290 nan 0.000 0.550 375 E N -0.603 119.581 120.200 -0.027 0.000 2.072 375 E HA -0.029 4.320 4.350 -0.001 0.000 0.190 375 E C 2.290 178.890 176.600 -0.000 0.000 0.982 375 E CA 0.866 57.263 56.400 -0.005 0.000 0.803 375 E CB -0.172 29.530 29.700 0.003 0.000 0.755 375 E HN 0.372 nan 8.360 nan 0.000 0.453 376 M N 1.522 121.109 119.600 -0.022 0.000 2.080 376 M HA -0.195 4.284 4.480 -0.001 0.000 0.260 376 M C 1.724 177.993 176.300 -0.051 0.000 1.068 376 M CA 1.758 57.014 55.300 -0.074 0.000 1.109 376 M CB 0.071 32.525 32.600 -0.244 0.000 1.342 376 M HN -0.158 nan 8.290 nan 0.000 0.405 377 K N -0.386 119.983 120.400 -0.051 0.000 2.063 377 K HA -0.190 4.130 4.320 -0.001 0.000 0.208 377 K C 2.038 178.633 176.600 -0.008 0.000 1.048 377 K CA 1.671 57.935 56.287 -0.039 0.000 0.928 377 K CB -0.235 32.237 32.500 -0.046 0.000 0.713 377 K HN 0.413 nan 8.250 nan 0.000 0.442 378 K N 0.808 121.209 120.400 0.001 0.000 2.057 378 K HA -0.099 4.220 4.320 -0.001 0.000 0.207 378 K C 2.171 178.795 176.600 0.040 0.000 1.049 378 K CA 1.097 57.394 56.287 0.017 0.000 0.931 378 K CB -0.154 32.355 32.500 0.016 0.000 0.714 378 K HN 0.082 nan 8.250 nan 0.000 0.440 379 L N 0.547 121.808 121.223 0.062 0.000 2.017 379 L HA -0.268 4.071 4.340 -0.001 0.000 0.208 379 L C 2.869 179.791 176.870 0.087 0.000 1.073 379 L CA 1.029 55.937 54.840 0.113 0.000 0.745 379 L CB -0.672 41.510 42.059 0.205 0.000 0.894 379 L HN 0.392 nan 8.230 nan 0.000 0.432 380 C N 0.658 119.994 119.300 0.060 0.000 2.413 380 C HA -0.193 4.267 4.460 -0.001 0.000 0.277 380 C C 2.756 177.784 174.990 0.062 0.000 1.228 380 C CA 0.860 59.912 59.018 0.058 0.000 1.731 380 C CB -0.710 27.046 27.740 0.028 0.000 2.042 380 C HN 0.421 nan 8.230 nan 0.000 0.468 381 I N 0.732 121.329 120.570 0.045 0.000 2.151 381 I HA -0.246 3.924 4.170 -0.001 0.000 0.243 381 I C 2.694 178.834 176.117 0.039 0.000 1.080 381 I CA 2.399 63.723 61.300 0.040 0.000 1.339 381 I CB -0.746 37.270 38.000 0.026 0.000 1.039 381 I HN 0.545 nan 8.210 nan 0.000 0.409 382 E N 0.399 120.621 120.200 0.037 0.000 2.058 382 E HA -0.231 4.118 4.350 -0.001 0.000 0.194 382 E C 2.100 178.723 176.600 0.037 0.000 0.997 382 E CA 2.018 58.437 56.400 0.031 0.000 0.801 382 E CB 0.031 29.745 29.700 0.023 0.000 0.746 382 E HN 0.425 nan 8.360 nan 0.000 0.450 383 T N 1.412 115.993 114.554 0.045 0.000 2.708 383 T HA -0.114 4.235 4.350 -0.001 0.000 0.266 383 T C 1.882 176.635 174.700 0.088 0.000 1.037 383 T CA 1.119 63.258 62.100 0.064 0.000 1.146 383 T CB -0.145 68.768 68.868 0.075 0.000 0.865 383 T HN 0.158 nan 8.240 nan 0.000 0.435 384 L N 0.595 121.851 121.223 0.054 0.000 2.093 384 L HA -0.112 4.227 4.340 -0.001 0.000 0.208 384 L C 2.881 179.781 176.870 0.050 0.000 1.085 384 L CA 1.334 56.176 54.840 0.003 0.000 0.755 384 L CB -0.600 41.444 42.059 -0.025 0.000 0.904 384 L HN 0.325 nan 8.230 nan 0.000 0.435 385 Q N -0.168 119.661 119.800 0.048 0.000 2.050 385 Q HA -0.275 4.065 4.340 -0.001 0.000 0.202 385 Q C 2.156 178.191 176.000 0.058 0.000 0.980 385 Q CA 1.859 57.689 55.803 0.045 0.000 0.840 385 Q CB -0.084 28.674 28.738 0.034 0.000 0.898 385 Q HN 0.457 nan 8.270 nan 0.000 0.424 386 E N 0.008 120.251 120.200 0.072 0.000 2.051 386 E HA -0.220 4.129 4.350 -0.001 0.000 0.192 386 E C 1.748 178.411 176.600 0.105 0.000 0.991 386 E CA 0.977 57.422 56.400 0.075 0.000 0.799 386 E CB -0.130 29.615 29.700 0.075 0.000 0.748 386 E HN 0.286 nan 8.360 nan 0.000 0.449 387 F N 0.796 120.747 119.950 0.002 0.000 2.069 387 F HA -0.221 4.306 4.527 -0.001 0.000 0.298 387 F C 2.100 177.910 175.800 0.016 0.000 1.113 387 F CA 1.504 59.510 58.000 0.010 0.000 1.214 387 F CB -0.376 38.593 39.000 -0.052 0.000 0.978 387 F HN -0.104 nan 8.300 nan 0.000 0.474 388 V N 0.916 120.869 119.914 0.064 0.000 2.358 388 V HA -0.305 3.814 4.120 -0.001 0.000 0.246 388 V C 2.491 178.604 176.094 0.032 0.000 1.047 388 V CA 2.243 64.547 62.300 0.007 0.000 1.035 388 V CB -0.817 31.023 31.823 0.028 0.000 0.658 388 V HN 0.338 nan 8.190 nan 0.000 0.452 389 K N 0.493 120.907 120.400 0.023 0.000 2.032 389 K HA -0.222 4.098 4.320 -0.001 0.000 0.209 389 K C 2.210 178.804 176.600 -0.009 0.000 1.048 389 K CA 1.780 58.077 56.287 0.017 0.000 0.927 389 K CB -0.374 32.135 32.500 0.015 0.000 0.712 389 K HN 0.404 nan 8.250 nan 0.000 0.441 390 A N 0.997 123.793 122.820 -0.039 0.000 1.883 390 A HA -0.197 4.123 4.320 -0.001 0.000 0.217 390 A C 2.039 179.567 177.584 -0.094 0.000 1.186 390 A CA 1.609 53.603 52.037 -0.072 0.000 0.624 390 A CB -0.942 18.005 19.000 -0.089 0.000 0.822 390 A HN 0.552 nan 8.150 nan 0.000 0.444 391 F N 0.745 120.520 119.950 -0.293 0.000 2.069 391 F HA -0.274 4.253 4.527 -0.000 0.000 0.298 391 F C 2.554 178.265 175.800 -0.149 0.000 1.113 391 F CA 2.458 60.298 58.000 -0.268 0.000 1.214 391 F CB -0.466 38.324 39.000 -0.350 0.000 0.978 391 F HN 0.332 nan 8.300 nan 0.000 0.474 392 Q N -0.064 119.760 119.800 0.040 0.000 2.135 392 Q HA -0.246 4.093 4.340 -0.001 0.000 0.204 392 Q C 2.086 178.010 176.000 -0.127 0.000 0.981 392 Q CA 2.112 57.898 55.803 -0.029 0.000 0.856 392 Q CB -0.345 28.428 28.738 0.058 0.000 0.902 392 Q HN 0.604 nan 8.270 nan 0.000 0.425 393 E N 0.253 120.388 120.200 -0.108 0.000 2.106 393 E HA -0.128 4.221 4.350 -0.001 0.000 0.192 393 E C 2.026 178.540 176.600 -0.145 0.000 0.984 393 E CA 0.575 56.914 56.400 -0.100 0.000 0.806 393 E CB 0.044 29.703 29.700 -0.068 0.000 0.750 393 E HN 0.243 nan 8.360 nan 0.000 0.458 394 R N 0.450 120.821 120.500 -0.214 0.000 2.115 394 R HA -0.016 4.323 4.340 -0.001 0.000 0.226 394 R C 2.418 178.537 176.300 -0.302 0.000 1.100 394 R CA 0.670 56.625 56.100 -0.241 0.000 0.980 394 R CB -0.131 30.009 30.300 -0.267 0.000 0.875 394 R HN 0.035 nan 8.270 nan 0.000 0.445 395 R N 0.789 121.024 120.500 -0.441 0.000 2.092 395 R HA -0.060 4.280 4.340 -0.001 0.000 0.231 395 R C 2.048 178.224 176.300 -0.207 0.000 1.119 395 R CA 1.317 57.178 56.100 -0.398 0.000 0.970 395 R CB -0.166 29.842 30.300 -0.488 0.000 0.864 395 R HN 0.179 nan 8.270 nan 0.000 0.440 396 A N 0.642 123.367 122.820 -0.158 0.000 2.076 396 A HA -0.140 4.180 4.320 -0.001 0.000 0.220 396 A C 1.658 179.196 177.584 -0.076 0.000 1.160 396 A CA 1.080 53.061 52.037 -0.093 0.000 0.653 396 A CB -0.138 18.820 19.000 -0.070 0.000 0.801 396 A HN 0.343 nan 8.150 nan 0.000 0.455 397 Q N -0.383 119.362 119.800 -0.091 0.000 2.365 397 Q HA 0.135 4.474 4.340 -0.001 0.000 0.203 397 Q C -0.405 175.567 176.000 -0.047 0.000 0.929 397 Q CA 0.259 56.026 55.803 -0.060 0.000 0.948 397 Q CB 0.133 28.836 28.738 -0.058 0.000 1.043 397 Q HN 0.395 nan 8.270 nan 0.000 0.505 398 V N 3.230 123.103 119.914 -0.067 0.000 2.311 398 V HA 0.137 4.257 4.120 -0.001 0.000 0.275 398 V C -0.029 176.048 176.094 -0.029 0.000 1.022 398 V CA -0.818 61.453 62.300 -0.048 0.000 0.830 398 V CB 0.936 32.699 31.823 -0.100 0.000 1.012 398 V HN 0.171 nan 8.190 nan 0.000 0.452 399 D N 3.211 123.611 120.400 -0.001 0.000 2.569 399 D HA 0.297 4.937 4.640 -0.001 0.000 0.266 399 D C 0.903 177.216 176.300 0.022 0.000 1.164 399 D CA -0.768 53.236 54.000 0.006 0.000 1.071 399 D CB 0.942 41.746 40.800 0.007 0.000 1.183 399 D HN 0.137 nan 8.370 nan 0.000 0.613 400 E N -0.041 120.172 120.200 0.023 0.000 2.077 400 E HA -0.219 4.130 4.350 -0.001 0.000 0.193 400 E C 1.600 178.227 176.600 0.044 0.000 0.989 400 E CA 1.129 57.549 56.400 0.033 0.000 0.800 400 E CB -0.223 29.494 29.700 0.028 0.000 0.746 400 E HN 0.761 nan 8.360 nan 0.000 0.452 401 E N 0.360 120.582 120.200 0.037 0.000 2.085 401 E HA -0.168 4.182 4.350 -0.001 0.000 0.194 401 E C 1.806 178.440 176.600 0.056 0.000 0.994 401 E CA 1.787 58.209 56.400 0.036 0.000 0.801 401 E CB 0.080 29.793 29.700 0.023 0.000 0.743 401 E HN 0.125 nan 8.360 nan 0.000 0.453 402 T N 1.553 116.152 114.554 0.076 0.000 2.708 402 T HA -0.138 4.211 4.350 -0.001 0.000 0.266 402 T C 1.928 176.777 174.700 0.248 0.000 1.037 402 T CA 1.195 63.382 62.100 0.145 0.000 1.146 402 T CB -0.267 68.685 68.868 0.141 0.000 0.865 402 T HN 0.153 nan 8.240 nan 0.000 0.435 403 L N 1.066 122.388 121.223 0.165 0.000 2.013 403 L HA -0.201 4.138 4.340 -0.001 0.000 0.212 403 L C 2.522 179.511 176.870 0.198 0.000 1.073 403 L CA 1.463 56.402 54.840 0.165 0.000 0.753 403 L CB -0.675 41.428 42.059 0.073 0.000 0.890 403 L HN 0.207 nan 8.230 nan 0.000 0.432 404 D N 0.018 120.494 120.400 0.127 0.000 2.182 404 D HA -0.184 4.455 4.640 -0.001 0.000 0.201 404 D C 2.146 178.484 176.300 0.063 0.000 0.986 404 D CA 1.166 55.225 54.000 0.100 0.000 0.847 404 D CB -0.099 40.738 40.800 0.062 0.000 0.942 404 D HN 0.339 nan 8.370 nan 0.000 0.467 405 K N -0.589 119.821 120.400 0.016 0.000 2.147 405 K HA -0.084 4.236 4.320 -0.001 0.000 0.205 405 K C 1.889 178.287 176.600 -0.336 0.000 1.049 405 K CA 0.736 56.899 56.287 -0.207 0.000 0.936 405 K CB -0.084 32.262 32.500 -0.258 0.000 0.722 405 K HN 0.182 nan 8.250 nan 0.000 0.446 406 F N 0.059 120.016 119.950 0.011 0.000 2.317 406 F HA 0.090 4.617 4.527 0.000 0.000 0.293 406 F C 2.177 178.155 175.800 0.297 0.000 1.085 406 F CA 0.698 58.796 58.000 0.163 0.000 1.390 406 F CB 0.047 39.093 39.000 0.076 0.000 1.077 406 F HN -0.123 nan 8.300 nan 0.000 0.517 407 M N -0.701 119.118 119.600 0.365 0.000 2.486 407 M HA 0.086 4.565 4.480 -0.001 0.000 0.264 407 M C 0.253 176.801 176.300 0.415 0.000 1.125 407 M CA 0.287 55.754 55.300 0.278 0.000 1.144 407 M CB 0.219 32.916 32.600 0.161 0.000 1.353 407 M HN -0.323 nan 8.290 nan 0.000 0.466 408 V N 3.199 123.322 119.914 0.347 0.000 2.529 408 V HA 0.074 4.193 4.120 -0.001 0.000 0.292 408 V C -2.128 174.244 176.094 0.464 0.000 1.028 408 V CA -1.177 61.318 62.300 0.326 0.000 1.074 408 V CB -0.236 31.690 31.823 0.170 0.000 0.958 408 V HN 0.074 nan 8.190 nan 0.000 0.481 409 P HA 0.089 nan 4.420 nan 0.000 0.262 409 P C -0.653 176.678 177.300 0.053 0.000 1.182 409 P CA 0.629 63.716 63.100 -0.020 0.000 0.761 409 P CB 0.140 31.842 31.700 0.004 0.000 0.795 410 H N 0.561 119.486 119.070 -0.242 0.000 2.996 410 H HA 0.474 5.029 4.556 -0.001 0.000 0.368 410 H C -0.828 174.407 175.328 -0.155 0.000 1.185 410 H CA -1.532 54.438 56.048 -0.129 0.000 1.160 410 H CB 0.908 30.634 29.762 -0.059 0.000 1.820 410 H HN 0.036 nan 8.280 nan 0.000 0.547 411 K N 2.536 122.895 120.400 -0.068 0.000 2.378 411 K HA 0.214 4.533 4.320 -0.001 0.000 0.288 411 K C -0.431 176.149 176.600 -0.034 0.000 1.057 411 K CA -0.253 55.987 56.287 -0.078 0.000 0.971 411 K CB -0.292 32.195 32.500 -0.022 0.000 0.975 411 K HN 0.568 nan 8.250 nan 0.000 0.475 412 L N 4.332 125.532 121.223 -0.039 0.000 2.426 412 L HA 0.253 4.593 4.340 -0.001 0.000 0.271 412 L C -0.239 176.813 176.870 0.303 0.000 1.169 412 L CA -0.831 54.064 54.840 0.092 0.000 0.836 412 L CB 0.988 43.054 42.059 0.012 0.000 1.112 412 L HN 0.322 nan 8.230 nan 0.000 0.465 413 V N 2.105 122.168 119.914 0.247 0.000 2.495 413 V HA 0.522 4.641 4.120 -0.001 0.000 0.298 413 V C -0.597 175.658 176.094 0.270 0.000 1.031 413 V CA -0.423 61.951 62.300 0.122 0.000 0.871 413 V CB 1.347 33.178 31.823 0.012 0.000 0.988 413 V HN 0.896 nan 8.190 nan 0.000 0.432 414 W N 2.116 123.388 121.300 -0.046 0.000 2.959 414 W HA 0.722 5.381 4.660 -0.001 0.000 0.358 414 W C 0.603 177.095 176.519 -0.045 0.000 1.228 414 W CA -0.457 56.861 57.345 -0.044 0.000 1.183 414 W CB 0.876 30.298 29.460 -0.063 0.000 1.467 414 W HN 1.068 nan 8.180 nan 0.000 0.578 415 G N 0.061 108.928 108.800 0.111 0.000 2.148 415 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.254 415 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.254 415 G C 0.517 175.375 174.900 -0.070 0.000 0.981 415 G CA 0.670 45.767 45.100 -0.006 0.000 0.670 415 G HN 0.717 nan 8.290 nan 0.000 0.528 416 E N -0.183 119.988 120.200 -0.050 0.000 2.250 416 E HA 0.069 4.418 4.350 -0.001 0.000 0.192 416 E C 1.267 177.857 176.600 -0.015 0.000 0.986 416 E CA 0.199 56.568 56.400 -0.052 0.000 0.849 416 E CB 0.160 29.830 29.700 -0.050 0.000 0.797 416 E HN 0.502 nan 8.360 nan 0.000 0.482 417 K N 1.935 122.344 120.400 0.016 0.000 2.414 417 K HA -0.005 4.315 4.320 -0.001 0.000 0.272 417 K C 0.108 176.721 176.600 0.022 0.000 0.993 417 K CA 0.153 56.455 56.287 0.025 0.000 0.964 417 K CB 0.515 33.041 32.500 0.043 0.000 0.925 417 K HN -0.014 nan 8.250 nan 0.000 0.487 418 E N 2.976 123.186 120.200 0.017 0.000 2.366 418 E HA -0.046 4.303 4.350 -0.001 0.000 0.266 418 E C -0.586 176.034 176.600 0.032 0.000 1.015 418 E CA -0.098 56.311 56.400 0.015 0.000 0.906 418 E CB 0.565 30.271 29.700 0.009 0.000 0.979 418 E HN 0.281 nan 8.360 nan 0.000 0.443 419 R N 3.534 124.054 120.500 0.033 0.000 2.543 419 R HA 0.039 4.379 4.340 -0.001 0.000 0.277 419 R C 0.950 177.279 176.300 0.049 0.000 1.074 419 R CA -0.672 55.466 56.100 0.063 0.000 1.076 419 R CB 0.581 30.898 30.300 0.028 0.000 0.993 419 R HN 0.522 nan 8.270 nan 0.000 0.459 420 L N 2.764 124.026 121.223 0.065 0.000 2.156 420 L HA 0.003 4.343 4.340 -0.001 0.000 0.208 420 L C 0.734 177.628 176.870 0.040 0.000 1.095 420 L CA 1.354 56.220 54.840 0.042 0.000 0.770 420 L CB -0.122 41.956 42.059 0.031 0.000 0.914 420 L HN 0.416 nan 8.230 nan 0.000 0.439 421 V N -1.082 118.868 119.914 0.060 0.000 2.531 421 V HA 0.823 4.943 4.120 -0.001 0.000 0.301 421 V C -0.074 176.027 176.094 0.013 0.000 1.034 421 V CA -1.022 61.303 62.300 0.041 0.000 0.865 421 V CB 1.352 33.205 31.823 0.050 0.000 0.995 421 V HN 0.126 nan 8.190 nan 0.000 0.424 422 A N 8.389 131.204 122.820 -0.008 0.000 2.462 422 A HA 0.652 4.972 4.320 -0.001 0.000 0.243 422 A C -2.094 175.456 177.584 -0.055 0.000 1.076 422 A CA -0.882 51.134 52.037 -0.034 0.000 0.773 422 A CB -0.348 18.637 19.000 -0.024 0.000 1.010 422 A HN 0.878 nan 8.150 nan 0.000 0.493 423 P HA 0.192 nan 4.420 nan 0.000 0.269 423 P C -0.944 176.322 177.300 -0.058 0.000 1.209 423 P CA 0.121 63.160 63.100 -0.101 0.000 0.776 423 P CB 0.436 32.066 31.700 -0.116 0.000 0.876 424 K N 3.034 123.405 120.400 -0.048 0.000 2.606 424 K HA 0.317 4.636 4.320 -0.001 0.000 0.196 424 K C -1.949 174.635 176.600 -0.026 0.000 1.048 424 K CA -1.449 54.821 56.287 -0.029 0.000 1.017 424 K CB 0.699 33.189 32.500 -0.017 0.000 1.413 424 K HN 0.431 nan 8.250 nan 0.000 0.568 425 P HA 0.000 nan 4.420 nan 0.000 0.216 425 P CA 0.000 63.088 63.100 -0.021 0.000 0.800 425 P CB 0.000 31.687 31.700 -0.021 0.000 0.726